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 3bl9_1_A DATA FIRST_RESID 42 DATA SEQUENCE LPFSGFRLQK VLRESARDKI IFLHGKVNEX XXXXXXEDAV VILEKTPFQV DATA SEQUENCE EQVAQLLTGS PELQLQFSND IYSTYHLFPP RQLNDVKTTV VYPATEKHLQ DATA SEQUENCE KYLRQDLRLI RETGDDYRNI TLPHLESQSL SIQWVYNILD KKAEADRIVF DATA SEQUENCE ENPDPSDGFV LIPDLKWNQQ QLDDLYLIAI CHRRGIRSLR DLTPEHLPLL DATA SEQUENCE RNILHQGQEA ILQRYRMKGD HLRVYLHYLP SYYHLHVHFT ALGFEAPGSG DATA SEQUENCE VERAHLLAEV IENLECDPRH YQQRTLTFAL RADDPLLKLL QEA 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 42 L HA 0.000 nan 4.340 nan 0.000 0.249 42 L C 0.000 176.550 176.870 -0.533 0.000 1.165 42 L CA 0.000 54.517 54.840 -0.538 0.000 0.813 42 L CB 0.000 41.556 42.059 -0.838 0.000 0.961 43 P HA 0.196 nan 4.420 nan 0.000 0.256 43 P C -0.846 176.250 177.300 -0.339 0.000 1.384 43 P CA 0.386 63.290 63.100 -0.326 0.000 0.879 43 P CB -0.210 31.448 31.700 -0.070 0.000 1.403 44 F N -2.532 117.245 119.950 -0.288 0.000 2.817 44 F HA 0.634 4.978 4.527 -0.305 0.000 0.317 44 F C -1.065 174.654 175.800 -0.136 0.000 1.168 44 F CA -1.730 56.099 58.000 -0.285 0.000 0.911 44 F CB 0.343 39.010 39.000 -0.555 0.000 1.337 44 F HN -0.199 nan 8.300 nan 0.000 0.464 45 S N -0.377 115.489 115.700 0.275 0.000 2.482 45 S HA 0.677 4.964 4.470 -0.304 0.000 0.303 45 S C -0.027 174.711 174.600 0.231 0.000 1.091 45 S CA -0.298 58.016 58.200 0.190 0.000 1.057 45 S CB 0.914 64.166 63.200 0.087 0.000 1.031 45 S HN 2.519 nan 8.310 nan 0.000 0.485 46 G N 1.902 110.829 108.800 0.211 0.000 2.531 46 G HA2 -0.221 3.557 3.960 -0.304 0.000 0.283 46 G HA3 -0.221 3.557 3.960 -0.304 0.000 0.283 46 G C -0.477 174.518 174.900 0.158 0.000 1.068 46 G CA -0.458 44.733 45.100 0.152 0.000 1.273 46 G HN 1.109 nan 8.290 nan 0.000 0.532 47 F N 2.308 122.317 119.950 0.098 0.000 2.519 47 F HA 0.429 4.773 4.527 -0.304 0.000 0.375 47 F C 1.077 176.871 175.800 -0.009 0.000 1.084 47 F CA -0.297 57.722 58.000 0.033 0.000 1.147 47 F CB 0.430 39.503 39.000 0.122 0.000 1.088 47 F HN 0.415 nan 8.300 nan 0.000 0.555 48 R N 6.991 127.241 120.500 -0.417 0.000 2.265 48 R HA 0.367 4.524 4.340 -0.304 0.000 0.328 48 R C -1.134 174.837 176.300 -0.549 0.000 0.969 48 R CA -1.116 54.790 56.100 -0.322 0.000 0.832 48 R CB 0.811 30.980 30.300 -0.217 0.000 1.139 48 R HN 0.728 nan 8.270 nan 0.000 0.457 49 L N 4.301 125.338 121.223 -0.309 0.000 2.513 49 L HA -0.023 4.135 4.340 -0.304 0.000 0.272 49 L C 0.613 177.324 176.870 -0.265 0.000 1.187 49 L CA 0.867 55.564 54.840 -0.238 0.000 0.895 49 L CB 0.992 43.062 42.059 0.018 0.000 1.147 49 L HN 0.746 nan 8.230 nan 0.000 0.483 50 Q N 3.775 123.351 119.800 -0.373 0.000 2.304 50 Q HA 0.168 4.325 4.340 -0.304 0.000 0.204 50 Q C 0.039 175.935 176.000 -0.173 0.000 0.936 50 Q CA 0.765 56.349 55.803 -0.365 0.000 0.878 50 Q CB 0.337 28.593 28.738 -0.803 0.000 0.983 50 Q HN 0.689 nan 8.270 nan 0.000 0.516 51 K N -0.254 120.094 120.400 -0.088 0.000 2.569 51 K HA 0.275 4.413 4.320 -0.304 0.000 0.259 51 K C -1.480 175.196 176.600 0.127 0.000 0.932 51 K CA -0.295 56.023 56.287 0.051 0.000 0.833 51 K CB 2.041 34.612 32.500 0.119 0.000 1.340 51 K HN -0.204 nan 8.250 nan 0.000 0.429 52 V N 6.564 126.549 119.914 0.119 0.000 2.397 52 V HA 0.078 4.016 4.120 -0.304 0.000 0.262 52 V C 1.357 177.542 176.094 0.153 0.000 1.047 52 V CA -0.035 62.352 62.300 0.146 0.000 1.003 52 V CB 0.442 32.335 31.823 0.117 0.000 1.037 52 V HN 0.775 nan 8.190 nan 0.000 0.480 53 L N 3.816 125.157 121.223 0.198 0.000 2.109 53 L HA 0.164 4.322 4.340 -0.304 0.000 0.207 53 L C 1.268 178.203 176.870 0.109 0.000 1.086 53 L CA 1.160 56.103 54.840 0.171 0.000 0.760 53 L CB -0.068 42.128 42.059 0.228 0.000 0.910 53 L HN 0.623 nan 8.230 nan 0.000 0.437 54 R N -0.288 120.299 120.500 0.144 0.000 2.634 54 R HA 0.327 4.484 4.340 -0.304 0.000 0.263 54 R C -1.618 174.814 176.300 0.220 0.000 1.060 54 R CA -0.461 55.687 56.100 0.079 0.000 0.898 54 R CB 1.959 32.145 30.300 -0.190 0.000 1.253 54 R HN -0.081 nan 8.270 nan 0.000 0.461 55 E N 1.192 121.488 120.200 0.160 0.000 2.356 55 E HA 0.340 4.508 4.350 -0.304 0.000 0.275 55 E C -2.012 174.671 176.600 0.139 0.000 0.904 55 E CA -0.527 55.980 56.400 0.178 0.000 0.757 55 E CB 2.460 32.236 29.700 0.127 0.000 1.232 55 E HN 0.407 nan 8.360 nan 0.000 0.442 56 S N 1.928 117.716 115.700 0.146 0.000 2.733 56 S HA 0.527 4.815 4.470 -0.304 0.000 0.294 56 S C 0.205 174.859 174.600 0.092 0.000 1.149 56 S CA 0.193 58.459 58.200 0.111 0.000 1.034 56 S CB 1.349 64.624 63.200 0.124 0.000 1.015 56 S HN 0.619 nan 8.310 nan 0.000 0.486 57 A N 4.993 127.857 122.820 0.073 0.000 1.969 57 A HA 0.012 4.150 4.320 -0.304 0.000 0.218 57 A C 2.060 179.683 177.584 0.064 0.000 1.169 57 A CA 1.130 53.205 52.037 0.064 0.000 0.635 57 A CB -0.399 18.635 19.000 0.056 0.000 0.810 57 A HN 0.852 nan 8.150 nan 0.000 0.445 58 R N -0.306 120.233 120.500 0.065 0.000 2.066 58 R HA -0.145 4.013 4.340 -0.304 0.000 0.232 58 R C 0.764 177.110 176.300 0.078 0.000 1.131 58 R CA 1.870 58.010 56.100 0.066 0.000 0.955 58 R CB -0.230 30.105 30.300 0.058 0.000 0.851 58 R HN 0.355 nan 8.270 nan 0.000 0.432 59 D N 0.165 120.618 120.400 0.089 0.000 2.348 59 D HA 0.014 4.472 4.640 -0.304 0.000 0.211 59 D C -0.231 176.121 176.300 0.087 0.000 0.998 59 D CA 0.444 54.506 54.000 0.103 0.000 0.873 59 D CB 0.253 41.130 40.800 0.129 0.000 0.925 59 D HN 0.023 nan 8.370 nan 0.000 0.524 60 K N 0.010 120.455 120.400 0.075 0.000 3.393 60 K HA -0.170 3.968 4.320 -0.304 0.000 0.272 60 K C -0.570 176.053 176.600 0.038 0.000 1.004 60 K CA 0.256 56.573 56.287 0.050 0.000 0.764 60 K CB -1.460 31.057 32.500 0.028 0.000 1.373 60 K HN 0.332 nan 8.250 nan 0.000 0.458 61 I N -0.131 120.479 120.570 0.067 0.000 2.865 61 I HA 0.675 4.663 4.170 -0.304 0.000 0.302 61 I C -1.277 174.892 176.117 0.088 0.000 1.140 61 I CA -1.401 59.924 61.300 0.043 0.000 1.021 61 I CB 1.490 39.545 38.000 0.090 0.000 1.233 61 I HN 0.254 nan 8.210 nan 0.000 0.427 62 I N 5.494 126.058 120.570 -0.011 0.000 2.722 62 I HA 0.468 4.456 4.170 -0.304 0.000 0.295 62 I C -1.827 174.258 176.117 -0.053 0.000 1.161 62 I CA -0.424 60.927 61.300 0.085 0.000 1.032 62 I CB 1.925 39.957 38.000 0.054 0.000 1.244 62 I HN 0.410 nan 8.210 nan 0.000 0.421 63 F N 7.318 127.278 119.950 0.017 0.000 2.427 63 F HA 0.551 4.892 4.527 -0.311 0.000 0.348 63 F C -0.622 175.215 175.800 0.062 0.000 1.125 63 F CA -0.523 57.474 58.000 -0.005 0.000 0.989 63 F CB 1.446 40.444 39.000 -0.002 0.000 1.165 63 F HN 0.072 nan 8.300 nan 0.000 0.442 64 L N 3.424 124.776 121.223 0.214 0.000 2.329 64 L HA 0.440 4.598 4.340 -0.304 0.000 0.279 64 L C -0.294 176.811 176.870 0.392 0.000 1.014 64 L CA -0.793 54.223 54.840 0.293 0.000 0.814 64 L CB 2.013 44.255 42.059 0.304 0.000 1.257 64 L HN 0.640 nan 8.230 nan 0.000 0.424 65 H N 2.090 121.294 119.070 0.224 0.000 2.594 65 H HA 0.553 4.927 4.556 -0.304 0.000 0.304 65 H C -0.596 174.720 175.328 -0.019 0.000 1.068 65 H CA -0.575 55.558 56.048 0.141 0.000 1.308 65 H CB 1.440 31.260 29.762 0.096 0.000 1.409 65 H HN 0.753 nan 8.280 nan 0.000 0.460 66 G N 4.230 112.941 108.800 -0.148 0.000 2.498 66 G HA2 0.242 4.020 3.960 -0.304 0.000 0.312 66 G HA3 0.242 4.020 3.960 -0.304 0.000 0.312 66 G C -1.037 173.481 174.900 -0.637 0.000 1.230 66 G CA -0.856 43.600 45.100 -1.074 0.000 0.968 66 G HN 0.484 nan 8.290 nan 0.000 0.481 67 K N 0.312 120.334 120.400 -0.629 0.000 2.205 67 K HA 0.511 4.648 4.320 -0.304 0.000 0.279 67 K C 0.203 176.576 176.600 -0.378 0.000 1.027 67 K CA -0.311 55.759 56.287 -0.361 0.000 0.932 67 K CB 1.649 33.998 32.500 -0.252 0.000 1.032 67 K HN 0.552 nan 8.250 nan 0.000 0.466 68 V N -1.032 118.706 119.914 -0.293 0.000 3.155 68 V HA 0.441 4.378 4.120 -0.304 0.000 0.313 68 V C 0.059 176.102 176.094 -0.084 0.000 1.162 68 V CA -1.079 61.053 62.300 -0.280 0.000 1.048 68 V CB 1.599 32.945 31.823 -0.795 0.000 1.092 68 V HN 0.798 nan 8.190 nan 0.000 0.447 69 N N 0.721 119.424 118.700 0.005 0.000 2.701 69 N HA -0.213 4.345 4.740 -0.304 0.000 0.250 69 N C 0.196 175.726 175.510 0.033 0.000 1.046 69 N CA 1.612 54.695 53.050 0.055 0.000 0.733 69 N CB -1.120 37.431 38.487 0.107 0.000 0.973 69 N HN 1.088 nan 8.380 nan 0.000 0.541 79 D N 1.014 121.468 120.400 0.090 0.000 2.210 79 D HA 0.600 5.058 4.640 -0.304 0.000 0.249 79 D C -0.781 175.600 176.300 0.134 0.000 1.062 79 D CA -0.179 53.893 54.000 0.120 0.000 0.891 79 D CB 1.828 42.697 40.800 0.114 0.000 1.186 79 D HN 0.424 nan 8.370 nan 0.000 0.432 80 A N 1.431 124.324 122.820 0.122 0.000 2.475 80 A HA 0.586 4.724 4.320 -0.304 0.000 0.301 80 A C -0.946 176.782 177.584 0.241 0.000 1.059 80 A CA -0.675 51.457 52.037 0.158 0.000 0.710 80 A CB 1.596 20.555 19.000 -0.068 0.000 1.288 80 A HN 0.314 nan 8.150 nan 0.000 0.408 81 V N 1.484 121.517 119.914 0.198 0.000 2.459 81 V HA 0.567 4.504 4.120 -0.304 0.000 0.295 81 V C -0.500 175.662 176.094 0.112 0.000 1.029 81 V CA -0.453 61.951 62.300 0.172 0.000 0.874 81 V CB 1.555 33.424 31.823 0.075 0.000 0.985 81 V HN 0.671 nan 8.190 nan 0.000 0.438 82 V N 6.260 126.225 119.914 0.085 0.000 2.487 82 V HA 0.547 4.485 4.120 -0.304 0.000 0.298 82 V C -0.407 175.577 176.094 -0.184 0.000 1.028 82 V CA -0.412 61.843 62.300 -0.075 0.000 0.860 82 V CB 1.801 33.494 31.823 -0.218 0.000 0.991 82 V HN 0.687 nan 8.190 nan 0.000 0.427 83 I N 5.813 126.210 120.570 -0.289 0.000 2.406 83 I HA 0.508 4.495 4.170 -0.304 0.000 0.290 83 I C -1.070 174.835 176.117 -0.353 0.000 0.999 83 I CA -0.558 60.452 61.300 -0.483 0.000 1.124 83 I CB 1.797 39.365 38.000 -0.720 0.000 1.289 83 I HN 0.345 nan 8.210 nan 0.000 0.441 84 L N 6.431 127.465 121.223 -0.315 0.000 2.333 84 L HA 0.505 4.663 4.340 -0.304 0.000 0.280 84 L C -0.294 176.467 176.870 -0.181 0.000 1.004 84 L CA -0.145 54.570 54.840 -0.209 0.000 0.820 84 L CB 1.690 43.657 42.059 -0.154 0.000 1.247 84 L HN 0.547 nan 8.230 nan 0.000 0.416 85 E N 3.164 123.280 120.200 -0.139 0.000 2.224 85 E HA 0.346 4.514 4.350 -0.304 0.000 0.265 85 E C -0.948 175.607 176.600 -0.074 0.000 0.878 85 E CA -0.917 55.428 56.400 -0.090 0.000 0.759 85 E CB 1.304 30.963 29.700 -0.068 0.000 1.164 85 E HN 0.274 nan 8.360 nan 0.000 0.414 86 K N 1.929 122.292 120.400 -0.062 0.000 2.414 86 K HA 0.109 4.247 4.320 -0.304 0.000 0.272 86 K C 0.218 176.760 176.600 -0.097 0.000 0.993 86 K CA 0.060 56.294 56.287 -0.088 0.000 0.964 86 K CB 0.816 33.261 32.500 -0.091 0.000 0.925 86 K HN 0.663 nan 8.250 nan 0.000 0.487 87 T N -0.274 114.195 114.554 -0.143 0.000 2.927 87 T HA 0.478 4.646 4.350 -0.304 0.000 0.281 87 T C -2.245 172.335 174.700 -0.199 0.000 0.998 87 T CA -1.831 60.189 62.100 -0.134 0.000 1.019 87 T CB 0.873 69.666 68.868 -0.125 0.000 1.061 87 T HN 0.202 nan 8.240 nan 0.000 0.518 88 P HA 0.288 nan 4.420 nan 0.000 0.270 88 P C -0.575 176.642 177.300 -0.139 0.000 1.223 88 P CA -0.551 62.496 63.100 -0.088 0.000 0.785 88 P CB 0.131 31.827 31.700 -0.005 0.000 0.923 89 F N 0.528 120.482 119.950 0.006 0.000 2.506 89 F HA 0.061 4.403 4.527 -0.308 0.000 0.351 89 F C 1.427 177.230 175.800 0.006 0.000 1.136 89 F CA 0.428 58.430 58.000 0.003 0.000 1.298 89 F CB 0.367 39.369 39.000 0.003 0.000 1.145 89 F HN 0.126 nan 8.300 nan 0.000 0.593 90 Q N 3.212 123.132 119.800 0.200 0.000 2.456 90 Q HA 0.175 4.333 4.340 -0.304 0.000 0.234 90 Q C 0.970 177.045 176.000 0.125 0.000 1.061 90 Q CA -0.135 55.741 55.803 0.121 0.000 0.896 90 Q CB 1.034 29.813 28.738 0.069 0.000 1.233 90 Q HN 0.594 nan 8.270 nan 0.000 0.506 91 V N 1.838 121.814 119.914 0.104 0.000 2.237 91 V HA -0.260 3.678 4.120 -0.304 0.000 0.245 91 V C 2.037 178.156 176.094 0.042 0.000 1.046 91 V CA 1.693 64.034 62.300 0.067 0.000 1.007 91 V CB -0.075 31.777 31.823 0.049 0.000 0.638 91 V HN 0.627 nan 8.190 nan 0.000 0.445 92 E N -0.137 120.086 120.200 0.039 0.000 2.110 92 E HA -0.249 3.919 4.350 -0.304 0.000 0.193 92 E C 2.281 178.896 176.600 0.025 0.000 0.988 92 E CA 1.360 57.776 56.400 0.026 0.000 0.804 92 E CB -0.251 29.465 29.700 0.026 0.000 0.745 92 E HN 0.688 nan 8.360 nan 0.000 0.458 93 Q N 0.132 119.953 119.800 0.035 0.000 2.119 93 Q HA -0.081 4.077 4.340 -0.304 0.000 0.201 93 Q C 2.385 178.407 176.000 0.037 0.000 0.972 93 Q CA 0.974 56.797 55.803 0.033 0.000 0.847 93 Q CB 0.054 28.814 28.738 0.036 0.000 0.903 93 Q HN 0.094 nan 8.270 nan 0.000 0.433 94 V N 1.017 120.963 119.914 0.053 0.000 2.295 94 V HA -0.305 3.633 4.120 -0.304 0.000 0.246 94 V C 2.287 178.382 176.094 0.002 0.000 1.049 94 V CA 1.932 64.257 62.300 0.042 0.000 1.024 94 V CB -0.978 30.871 31.823 0.045 0.000 0.648 94 V HN 0.407 nan 8.190 nan 0.000 0.447 95 A N -0.974 121.843 122.820 -0.004 0.000 1.908 95 A HA -0.329 3.809 4.320 -0.304 0.000 0.218 95 A C 2.247 179.824 177.584 -0.011 0.000 1.181 95 A CA 2.214 54.242 52.037 -0.016 0.000 0.627 95 A CB -0.604 18.389 19.000 -0.012 0.000 0.818 95 A HN 0.609 nan 8.150 nan 0.000 0.445 96 Q N -1.025 118.774 119.800 -0.001 0.000 2.096 96 Q HA -0.212 3.946 4.340 -0.304 0.000 0.204 96 Q C 2.005 178.003 176.000 -0.004 0.000 0.982 96 Q CA 1.810 57.613 55.803 -0.001 0.000 0.850 96 Q CB -0.251 28.490 28.738 0.005 0.000 0.901 96 Q HN 0.571 nan 8.270 nan 0.000 0.422 97 L N 0.422 121.645 121.223 -0.000 0.000 2.017 97 L HA -0.164 3.994 4.340 -0.304 0.000 0.208 97 L C 2.024 178.882 176.870 -0.020 0.000 1.073 97 L CA 1.613 56.452 54.840 -0.003 0.000 0.745 97 L CB -0.468 41.597 42.059 0.009 0.000 0.894 97 L HN 0.300 nan 8.230 nan 0.000 0.432 98 L N -1.225 119.980 121.223 -0.030 0.000 2.131 98 L HA -0.196 3.962 4.340 -0.304 0.000 0.210 98 L C 2.213 179.055 176.870 -0.047 0.000 1.092 98 L CA 1.693 56.502 54.840 -0.052 0.000 0.759 98 L CB -0.754 41.270 42.059 -0.060 0.000 0.903 98 L HN 0.312 nan 8.230 nan 0.000 0.435 99 T N -0.904 113.631 114.554 -0.032 0.000 3.169 99 T HA 0.151 4.318 4.350 -0.304 0.000 0.250 99 T C 0.889 175.576 174.700 -0.022 0.000 1.111 99 T CA 0.545 62.628 62.100 -0.027 0.000 1.010 99 T CB -0.081 68.776 68.868 -0.019 0.000 0.984 99 T HN 0.481 nan 8.240 nan 0.000 0.537 100 G N 0.079 108.865 108.800 -0.022 0.000 3.434 100 G HA2 0.398 4.176 3.960 -0.304 0.000 0.197 100 G HA3 0.398 4.176 3.960 -0.304 0.000 0.197 100 G C -0.379 174.510 174.900 -0.020 0.000 1.559 100 G CA -0.319 44.771 45.100 -0.016 0.000 0.852 100 G HN 0.294 nan 8.290 nan 0.000 0.682 101 S N 2.559 118.250 115.700 -0.014 0.000 2.143 101 S HA 0.387 4.675 4.470 -0.304 0.000 0.188 101 S C -2.514 172.080 174.600 -0.010 0.000 1.431 101 S CA -0.710 57.482 58.200 -0.013 0.000 1.253 101 S CB 0.896 64.092 63.200 -0.006 0.000 1.137 101 S HN 0.477 nan 8.310 nan 0.000 0.457 102 P HA 0.107 nan 4.420 nan 0.000 0.269 102 P C -0.406 176.898 177.300 0.006 0.000 1.209 102 P CA -0.122 62.971 63.100 -0.012 0.000 0.776 102 P CB 0.700 32.372 31.700 -0.046 0.000 0.876 103 E N 2.297 122.530 120.200 0.054 0.000 2.070 103 E HA 0.279 4.446 4.350 -0.304 0.000 0.282 103 E C -0.863 175.833 176.600 0.160 0.000 1.104 103 E CA -0.315 56.147 56.400 0.102 0.000 0.876 103 E CB -0.030 29.749 29.700 0.132 0.000 1.055 103 E HN 0.373 nan 8.360 nan 0.000 0.401 104 L N 3.805 125.102 121.223 0.123 0.000 2.354 104 L HA 0.425 4.582 4.340 -0.304 0.000 0.269 104 L C -0.455 176.565 176.870 0.250 0.000 1.005 104 L CA -0.826 54.100 54.840 0.144 0.000 0.819 104 L CB 2.165 44.188 42.059 -0.061 0.000 1.311 104 L HN 0.492 nan 8.230 nan 0.000 0.423 105 Q N 2.425 122.439 119.800 0.358 0.000 2.321 105 Q HA 0.437 4.595 4.340 -0.304 0.000 0.270 105 Q C -1.255 174.967 176.000 0.371 0.000 1.032 105 Q CA -0.903 55.105 55.803 0.342 0.000 0.784 105 Q CB 3.204 32.148 28.738 0.343 0.000 1.264 105 Q HN 0.348 nan 8.270 nan 0.000 0.448 106 L N 2.613 123.984 121.223 0.246 0.000 2.369 106 L HA 0.054 4.212 4.340 -0.304 0.000 0.279 106 L C 0.785 177.643 176.870 -0.019 0.000 1.108 106 L CA 0.636 55.459 54.840 -0.028 0.000 0.852 106 L CB 0.921 42.939 42.059 -0.069 0.000 1.169 106 L HN 0.688 nan 8.230 nan 0.000 0.452 107 Q N 4.944 124.651 119.800 -0.154 0.000 2.134 107 Q HA 0.230 4.388 4.340 -0.304 0.000 0.195 107 Q C -0.657 175.382 176.000 0.065 0.000 0.958 107 Q CA 1.404 57.197 55.803 -0.017 0.000 0.840 107 Q CB 0.257 28.916 28.738 -0.132 0.000 0.918 107 Q HN 0.624 nan 8.270 nan 0.000 0.467 108 F N -3.166 116.705 119.950 -0.132 0.000 2.741 108 F HA 0.734 5.079 4.527 -0.305 0.000 0.311 108 F C -1.001 174.716 175.800 -0.140 0.000 1.149 108 F CA -1.148 56.791 58.000 -0.103 0.000 0.930 108 F CB 0.988 39.952 39.000 -0.060 0.000 1.312 108 F HN -0.223 nan 8.300 nan 0.000 0.450 109 S N 1.358 117.174 115.700 0.195 0.000 2.533 109 S HA 0.685 4.973 4.470 -0.304 0.000 0.271 109 S C -2.289 172.403 174.600 0.154 0.000 1.143 109 S CA -0.650 57.603 58.200 0.088 0.000 0.891 109 S CB 1.384 64.577 63.200 -0.012 0.000 1.105 109 S HN 1.156 nan 8.310 nan 0.000 0.468 110 N N 3.569 122.370 118.700 0.168 0.000 2.699 110 N HA 0.198 4.756 4.740 -0.304 0.000 0.271 110 N C -0.322 175.298 175.510 0.183 0.000 1.216 110 N CA -0.478 52.668 53.050 0.159 0.000 0.844 110 N CB 1.240 39.819 38.487 0.154 0.000 1.462 110 N HN 0.632 nan 8.380 nan 0.000 0.555 111 D N 1.489 121.953 120.400 0.106 0.000 4.056 111 D HA -0.308 4.150 4.640 -0.304 0.000 0.169 111 D C 1.265 177.572 176.300 0.011 0.000 0.744 111 D CA 3.142 57.180 54.000 0.062 0.000 1.006 111 D CB -0.809 40.032 40.800 0.068 0.000 0.448 111 D HN 0.708 nan 8.370 nan 0.000 0.412 112 I N -1.797 118.722 120.570 -0.084 0.000 3.111 112 I HA 0.055 4.042 4.170 -0.304 0.000 0.272 112 I C 0.358 176.266 176.117 -0.348 0.000 1.268 112 I CA 0.264 61.407 61.300 -0.263 0.000 1.467 112 I CB -0.346 37.403 38.000 -0.418 0.000 1.087 112 I HN 0.085 nan 8.210 nan 0.000 0.467 113 Y N 2.303 122.616 120.300 0.022 0.000 2.328 113 Y HA 0.572 4.939 4.550 -0.304 0.000 0.337 113 Y C 0.404 176.296 175.900 -0.014 0.000 1.008 113 Y CA -0.737 57.375 58.100 0.019 0.000 1.129 113 Y CB 1.421 39.912 38.460 0.052 0.000 1.185 113 Y HN 0.133 nan 8.280 nan 0.000 0.476 114 S N 0.747 116.480 115.700 0.055 0.000 2.546 114 S HA 0.758 5.046 4.470 -0.304 0.000 0.274 114 S C -0.918 173.471 174.600 -0.352 0.000 1.121 114 S CA -0.931 57.161 58.200 -0.178 0.000 0.887 114 S CB 1.953 65.010 63.200 -0.240 0.000 1.094 114 S HN 0.432 nan 8.310 nan 0.000 0.474 115 T N 2.397 116.501 114.554 -0.750 0.000 2.841 115 T HA 0.673 4.841 4.350 -0.304 0.000 0.283 115 T C -1.531 172.707 174.700 -0.770 0.000 1.000 115 T CA -0.232 61.406 62.100 -0.769 0.000 0.977 115 T CB 0.498 68.577 68.868 -1.315 0.000 0.979 115 T HN 0.600 nan 8.240 nan 0.000 0.446 116 Y N 0.300 120.396 120.300 -0.340 0.000 2.634 116 Y HA 0.448 4.816 4.550 -0.305 0.000 0.340 116 Y C 0.529 176.225 175.900 -0.340 0.000 1.058 116 Y CA -1.272 56.684 58.100 -0.241 0.000 1.081 116 Y CB 1.385 39.778 38.460 -0.112 0.000 1.295 116 Y HN 0.559 nan 8.280 nan 0.000 0.487 117 H N 2.066 121.200 119.070 0.106 0.000 2.488 117 H HA 0.363 4.737 4.556 -0.304 0.000 0.322 117 H C -1.227 174.040 175.328 -0.101 0.000 1.078 117 H CA -0.581 55.430 56.048 -0.061 0.000 1.260 117 H CB 2.017 31.768 29.762 -0.018 0.000 1.425 117 H HN 0.390 nan 8.280 nan 0.000 0.471 118 L N 3.868 124.995 121.223 -0.160 0.000 2.307 118 L HA 0.379 4.537 4.340 -0.304 0.000 0.284 118 L C -1.432 175.248 176.870 -0.318 0.000 1.023 118 L CA -0.384 54.386 54.840 -0.117 0.000 0.810 118 L CB 0.593 42.614 42.059 -0.063 0.000 1.231 118 L HN 0.336 nan 8.230 nan 0.000 0.423 119 F N 6.055 126.042 119.950 0.062 0.000 2.359 119 F HA 0.527 4.873 4.527 -0.302 0.000 0.370 119 F C -1.967 173.851 175.800 0.030 0.000 1.077 119 F CA -1.710 56.317 58.000 0.046 0.000 1.136 119 F CB 0.651 39.672 39.000 0.035 0.000 1.387 119 F HN 0.437 nan 8.300 nan 0.000 0.468 120 P HA 0.194 nan 4.420 nan 0.000 0.274 120 P C -2.462 174.887 177.300 0.082 0.000 1.256 120 P CA -1.198 61.955 63.100 0.089 0.000 0.795 120 P CB -0.013 31.727 31.700 0.065 0.000 1.038 121 P HA 0.108 nan 4.420 nan 0.000 0.272 121 P C 0.819 178.135 177.300 0.027 0.000 1.223 121 P CA -0.217 62.906 63.100 0.038 0.000 0.784 121 P CB 0.817 32.532 31.700 0.025 0.000 0.923 122 R N 1.910 122.420 120.500 0.017 0.000 2.134 122 R HA -0.241 3.917 4.340 -0.304 0.000 0.248 122 R C 2.084 178.381 176.300 -0.005 0.000 1.143 122 R CA 2.194 58.297 56.100 0.005 0.000 0.957 122 R CB -0.428 29.870 30.300 -0.003 0.000 0.867 122 R HN 0.556 nan 8.270 nan 0.000 0.441 123 Q N 0.364 120.160 119.800 -0.005 0.000 2.437 123 Q HA -0.144 4.013 4.340 -0.304 0.000 0.210 123 Q C 1.439 177.430 176.000 -0.015 0.000 0.972 123 Q CA 1.273 57.068 55.803 -0.013 0.000 0.903 123 Q CB -0.032 28.700 28.738 -0.010 0.000 0.967 123 Q HN 0.506 nan 8.270 nan 0.000 0.486 124 L N 0.474 121.693 121.223 -0.007 0.000 2.667 124 L HA 0.194 4.352 4.340 -0.304 0.000 0.232 124 L C 0.557 177.401 176.870 -0.043 0.000 1.138 124 L CA -0.168 54.664 54.840 -0.013 0.000 0.921 124 L CB 0.114 42.186 42.059 0.021 0.000 1.180 124 L HN 0.071 nan 8.230 nan 0.000 0.487 125 N N -0.524 118.153 118.700 -0.038 0.000 2.214 125 N HA 0.010 4.568 4.740 -0.304 0.000 0.214 125 N C 0.103 175.575 175.510 -0.064 0.000 1.132 125 N CA -0.020 53.003 53.050 -0.046 0.000 0.856 125 N CB 0.144 38.624 38.487 -0.012 0.000 1.020 125 N HN 0.131 nan 8.380 nan 0.000 0.509 126 D N 1.029 121.385 120.400 -0.072 0.000 2.583 126 D HA -0.053 4.405 4.640 -0.304 0.000 0.232 126 D C -0.498 175.747 176.300 -0.091 0.000 1.128 126 D CA 0.555 54.508 54.000 -0.078 0.000 0.859 126 D CB 0.807 41.558 40.800 -0.081 0.000 1.169 126 D HN -0.205 nan 8.370 nan 0.000 0.481 127 V N 5.073 124.935 119.914 -0.086 0.000 2.409 127 V HA 0.176 4.114 4.120 -0.304 0.000 0.291 127 V C 0.361 176.397 176.094 -0.097 0.000 1.020 127 V CA -0.979 61.266 62.300 -0.091 0.000 0.848 127 V CB 1.514 33.286 31.823 -0.086 0.000 0.990 127 V HN 0.496 nan 8.190 nan 0.000 0.430 128 K N 3.339 123.682 120.400 -0.095 0.000 2.378 128 K HA 0.303 4.441 4.320 -0.304 0.000 0.288 128 K C -0.287 176.241 176.600 -0.119 0.000 1.057 128 K CA 0.186 56.415 56.287 -0.097 0.000 0.971 128 K CB 0.351 32.806 32.500 -0.075 0.000 0.975 128 K HN 0.753 nan 8.250 nan 0.000 0.475 129 T N 3.598 118.077 114.554 -0.125 0.000 2.786 129 T HA 0.268 4.435 4.350 -0.304 0.000 0.283 129 T C -0.926 173.688 174.700 -0.143 0.000 0.992 129 T CA -0.678 61.334 62.100 -0.146 0.000 0.954 129 T CB 1.570 70.352 68.868 -0.143 0.000 0.934 129 T HN 0.508 nan 8.240 nan 0.000 0.440 130 T N 2.732 117.188 114.554 -0.164 0.000 2.807 130 T HA 0.598 4.766 4.350 -0.304 0.000 0.279 130 T C -0.405 174.218 174.700 -0.128 0.000 0.993 130 T CA -0.590 61.423 62.100 -0.145 0.000 0.970 130 T CB 1.432 70.204 68.868 -0.160 0.000 0.950 130 T HN 0.328 nan 8.240 nan 0.000 0.441 131 V N 3.469 123.339 119.914 -0.073 0.000 2.487 131 V HA 0.481 4.419 4.120 -0.304 0.000 0.298 131 V C -0.400 175.716 176.094 0.037 0.000 1.028 131 V CA -0.782 61.525 62.300 0.011 0.000 0.860 131 V CB 1.976 33.835 31.823 0.060 0.000 0.991 131 V HN 0.738 nan 8.190 nan 0.000 0.427 132 V N 5.934 125.881 119.914 0.055 0.000 2.313 132 V HA 0.524 4.462 4.120 -0.304 0.000 0.278 132 V C -0.947 175.224 176.094 0.129 0.000 1.017 132 V CA -0.574 61.731 62.300 0.009 0.000 0.823 132 V CB 0.813 32.575 31.823 -0.102 0.000 1.010 132 V HN 0.817 nan 8.190 nan 0.000 0.443 133 Y N 6.316 126.621 120.300 0.008 0.000 2.436 133 Y HA 0.701 5.069 4.550 -0.305 0.000 0.327 133 Y C -2.738 173.198 175.900 0.060 0.000 1.138 133 Y CA -2.019 56.120 58.100 0.066 0.000 1.042 133 Y CB 1.917 40.511 38.460 0.223 0.000 1.302 133 Y HN 0.585 nan 8.280 nan 0.000 0.439 134 P HA 0.530 nan 4.420 nan 0.000 0.275 134 P C -1.253 175.972 177.300 -0.124 0.000 1.227 134 P CA -0.307 62.498 63.100 -0.491 0.000 0.781 134 P CB 1.111 32.539 31.700 -0.453 0.000 0.906 135 A N 1.957 124.775 122.820 -0.003 0.000 2.289 135 A HA 0.549 4.687 4.320 -0.304 0.000 0.298 135 A C 0.718 178.404 177.584 0.171 0.000 1.208 135 A CA -0.371 51.701 52.037 0.057 0.000 0.845 135 A CB -0.049 18.986 19.000 0.059 0.000 1.125 135 A HN 0.660 nan 8.150 nan 0.000 0.517 136 T N -0.349 114.452 114.554 0.411 0.000 2.788 136 T HA 0.286 4.454 4.350 -0.304 0.000 0.280 136 T C 0.946 175.696 174.700 0.083 0.000 0.984 136 T CA 0.315 62.517 62.100 0.171 0.000 0.972 136 T CB 0.721 69.632 68.868 0.072 0.000 1.039 136 T HN 0.588 nan 8.240 nan 0.000 0.530 137 E N 0.460 120.665 120.200 0.008 0.000 2.153 137 E HA -0.121 4.046 4.350 -0.304 0.000 0.194 137 E C 1.939 178.514 176.600 -0.041 0.000 0.988 137 E CA 1.573 57.962 56.400 -0.018 0.000 0.811 137 E CB -0.414 29.276 29.700 -0.017 0.000 0.746 137 E HN 0.737 nan 8.360 nan 0.000 0.466 138 K N -0.960 119.382 120.400 -0.097 0.000 2.063 138 K HA -0.190 3.947 4.320 -0.304 0.000 0.208 138 K C 2.202 178.693 176.600 -0.181 0.000 1.048 138 K CA 1.750 57.938 56.287 -0.165 0.000 0.928 138 K CB -0.389 31.957 32.500 -0.257 0.000 0.713 138 K HN 0.395 nan 8.250 nan 0.000 0.442 139 H N 0.575 119.637 119.070 -0.014 0.000 2.326 139 H HA -0.032 4.341 4.556 -0.305 0.000 0.301 139 H C 2.091 177.465 175.328 0.076 0.000 1.081 139 H CA 1.328 57.391 56.048 0.025 0.000 1.334 139 H CB -0.074 29.779 29.762 0.152 0.000 1.385 139 H HN 0.012 nan 8.280 nan 0.000 0.504 140 L N 0.256 121.566 121.223 0.145 0.000 2.042 140 L HA -0.222 3.936 4.340 -0.304 0.000 0.210 140 L C 2.327 179.233 176.870 0.059 0.000 1.076 140 L CA 1.028 55.905 54.840 0.060 0.000 0.749 140 L CB -0.346 41.642 42.059 -0.118 0.000 0.893 140 L HN 0.358 nan 8.230 nan 0.000 0.432 141 Q N 0.101 119.906 119.800 0.007 0.000 2.172 141 Q HA -0.176 3.982 4.340 -0.304 0.000 0.200 141 Q C 2.122 178.098 176.000 -0.041 0.000 0.964 141 Q CA 1.163 56.961 55.803 -0.009 0.000 0.855 141 Q CB -0.173 28.552 28.738 -0.021 0.000 0.918 141 Q HN 0.460 nan 8.270 nan 0.000 0.444 142 K N 0.006 120.339 120.400 -0.112 0.000 2.057 142 K HA -0.146 3.992 4.320 -0.304 0.000 0.207 142 K C 1.441 177.888 176.600 -0.255 0.000 1.049 142 K CA 1.218 57.364 56.287 -0.236 0.000 0.931 142 K CB -0.043 32.209 32.500 -0.412 0.000 0.714 142 K HN 0.197 nan 8.250 nan 0.000 0.440 143 Y N 0.246 120.546 120.300 0.001 0.000 2.523 143 Y HA 0.065 4.430 4.550 -0.309 0.000 0.279 143 Y C 0.377 176.180 175.900 -0.161 0.000 1.139 143 Y CA -0.994 57.044 58.100 -0.103 0.000 1.296 143 Y CB 0.377 38.872 38.460 0.059 0.000 1.045 143 Y HN 0.038 nan 8.280 nan 0.000 0.538 144 L N 1.891 123.144 121.223 0.050 0.000 2.499 144 L HA 0.046 4.204 4.340 -0.304 0.000 0.273 144 L C 0.557 177.410 176.870 -0.028 0.000 1.195 144 L CA -0.281 54.573 54.840 0.023 0.000 0.882 144 L CB 0.148 42.227 42.059 0.033 0.000 1.133 144 L HN 0.080 nan 8.230 nan 0.000 0.483 145 R N 3.509 123.991 120.500 -0.030 0.000 2.585 145 R HA 0.261 4.419 4.340 -0.304 0.000 0.275 145 R C -0.789 175.500 176.300 -0.018 0.000 1.018 145 R CA 0.530 56.608 56.100 -0.036 0.000 1.072 145 R CB 0.231 30.522 30.300 -0.014 0.000 0.953 145 R HN 0.747 nan 8.270 nan 0.000 0.419 146 Q N 1.887 121.674 119.800 -0.022 0.000 2.426 146 Q HA 0.296 4.454 4.340 -0.304 0.000 0.278 146 Q C -1.822 174.171 176.000 -0.011 0.000 1.007 146 Q CA -0.636 55.159 55.803 -0.013 0.000 0.850 146 Q CB 1.624 30.354 28.738 -0.013 0.000 1.427 146 Q HN 0.664 nan 8.270 nan 0.000 0.391 147 D N 2.599 122.995 120.400 -0.006 0.000 2.350 147 D HA 0.288 4.746 4.640 -0.304 0.000 0.249 147 D C -0.297 176.000 176.300 -0.006 0.000 1.119 147 D CA 0.229 54.225 54.000 -0.006 0.000 0.886 147 D CB 0.678 41.475 40.800 -0.005 0.000 1.195 147 D HN 0.434 nan 8.370 nan 0.000 0.437 148 L N 2.443 123.662 121.223 -0.007 0.000 2.334 148 L HA 0.499 4.657 4.340 -0.304 0.000 0.275 148 L C 0.546 177.410 176.870 -0.009 0.000 1.036 148 L CA -0.870 53.968 54.840 -0.004 0.000 0.807 148 L CB 1.058 43.116 42.059 -0.003 0.000 1.231 148 L HN 0.051 nan 8.230 nan 0.000 0.438 149 R N 2.859 123.352 120.500 -0.011 0.000 2.686 149 R HA 0.591 4.748 4.340 -0.304 0.000 0.286 149 R C -0.939 175.335 176.300 -0.042 0.000 0.969 149 R CA -0.883 55.201 56.100 -0.026 0.000 0.898 149 R CB 2.039 32.321 30.300 -0.029 0.000 1.183 149 R HN 0.518 nan 8.270 nan 0.000 0.456 150 L N 2.230 123.417 121.223 -0.059 0.000 2.418 150 L HA 0.456 4.614 4.340 -0.304 0.000 0.265 150 L C 0.053 176.826 176.870 -0.162 0.000 1.143 150 L CA -0.579 54.201 54.840 -0.100 0.000 0.809 150 L CB 0.663 42.676 42.059 -0.076 0.000 1.124 150 L HN 0.450 nan 8.230 nan 0.000 0.456 151 I N 1.516 121.905 120.570 -0.300 0.000 2.802 151 I HA 0.347 4.334 4.170 -0.304 0.000 0.298 151 I C -0.960 174.910 176.117 -0.412 0.000 1.176 151 I CA -0.331 60.760 61.300 -0.349 0.000 1.025 151 I CB 2.091 39.846 38.000 -0.407 0.000 1.243 151 I HN 0.444 nan 8.210 nan 0.000 0.424 152 R N 5.237 125.599 120.500 -0.229 0.000 2.275 152 R HA 0.326 4.484 4.340 -0.304 0.000 0.326 152 R C -0.827 175.434 176.300 -0.064 0.000 0.973 152 R CA -0.601 55.421 56.100 -0.131 0.000 0.854 152 R CB 1.294 31.555 30.300 -0.065 0.000 1.156 152 R HN 0.556 nan 8.270 nan 0.000 0.487 153 E N 3.334 123.543 120.200 0.015 0.000 2.089 153 E HA 0.062 4.229 4.350 -0.304 0.000 0.284 153 E C -0.100 176.588 176.600 0.147 0.000 1.023 153 E CA -0.318 56.178 56.400 0.160 0.000 0.819 153 E CB 0.923 30.897 29.700 0.457 0.000 1.076 153 E HN 0.515 nan 8.360 nan 0.000 0.396 154 T N 1.026 115.639 114.554 0.098 0.000 2.748 154 T HA 0.159 4.327 4.350 -0.304 0.000 0.304 154 T C 1.397 176.163 174.700 0.110 0.000 1.041 154 T CA -0.159 61.983 62.100 0.071 0.000 1.033 154 T CB 1.353 70.246 68.868 0.042 0.000 0.995 154 T HN 0.471 nan 8.240 nan 0.000 0.536 155 G N 0.233 109.075 108.800 0.070 0.000 2.442 155 G HA2 -0.185 3.593 3.960 -0.304 0.000 0.219 155 G HA3 -0.185 3.593 3.960 -0.304 0.000 0.219 155 G C 1.116 176.102 174.900 0.143 0.000 1.141 155 G CA 0.890 46.049 45.100 0.099 0.000 0.763 155 G HN 0.810 nan 8.290 nan 0.000 0.554 156 D N 0.227 120.683 120.400 0.093 0.000 2.149 156 D HA 0.003 4.460 4.640 -0.304 0.000 0.201 156 D C 2.061 178.410 176.300 0.081 0.000 0.972 156 D CA 0.650 54.694 54.000 0.075 0.000 0.835 156 D CB -0.018 40.808 40.800 0.043 0.000 0.966 156 D HN 0.086 nan 8.370 nan 0.000 0.476 157 D N -0.506 119.953 120.400 0.099 0.000 2.133 157 D HA -0.212 4.245 4.640 -0.304 0.000 0.195 157 D C 1.743 178.129 176.300 0.143 0.000 0.997 157 D CA 0.828 54.892 54.000 0.106 0.000 0.840 157 D CB -0.410 40.465 40.800 0.124 0.000 0.947 157 D HN 0.293 nan 8.370 nan 0.000 0.452 158 Y N 1.714 122.075 120.300 0.102 0.000 2.089 158 Y HA -0.164 4.205 4.550 -0.302 0.000 0.282 158 Y C 2.385 178.336 175.900 0.085 0.000 1.139 158 Y CA 1.676 59.850 58.100 0.123 0.000 1.123 158 Y CB -0.205 38.335 38.460 0.134 0.000 0.980 158 Y HN -0.185 nan 8.280 nan 0.000 0.493 159 R N -0.110 120.360 120.500 -0.049 0.000 2.105 159 R HA -0.162 3.996 4.340 -0.304 0.000 0.239 159 R C 1.666 177.889 176.300 -0.130 0.000 1.135 159 R CA 1.583 57.606 56.100 -0.128 0.000 0.967 159 R CB -0.240 30.079 30.300 0.031 0.000 0.861 159 R HN 0.434 nan 8.270 nan 0.000 0.442 160 N N -0.632 118.030 118.700 -0.062 0.000 2.388 160 N HA 0.090 4.648 4.740 -0.304 0.000 0.176 160 N C 1.492 176.978 175.510 -0.041 0.000 1.062 160 N CA 0.785 53.810 53.050 -0.040 0.000 0.895 160 N CB 0.626 39.108 38.487 -0.009 0.000 1.018 160 N HN 0.217 nan 8.380 nan 0.000 0.456 161 I N -0.471 120.075 120.570 -0.040 0.000 3.518 161 I HA 0.009 3.997 4.170 -0.304 0.000 0.260 161 I C 1.662 177.768 176.117 -0.018 0.000 1.148 161 I CA 0.495 61.785 61.300 -0.017 0.000 1.440 161 I CB -0.203 37.802 38.000 0.007 0.000 1.485 161 I HN -0.138 nan 8.210 nan 0.000 0.456 162 T N 1.984 116.522 114.554 -0.026 0.000 2.701 162 T HA -0.121 4.047 4.350 -0.304 0.000 0.263 162 T C 1.843 176.473 174.700 -0.116 0.000 1.040 162 T CA 1.342 63.452 62.100 0.017 0.000 1.147 162 T CB -0.278 68.707 68.868 0.196 0.000 0.865 162 T HN 0.087 nan 8.240 nan 0.000 0.426 163 L N 2.358 123.317 121.223 -0.440 0.000 1.994 163 L HA 0.017 4.175 4.340 -0.304 0.000 0.208 163 L C -1.004 175.750 176.870 -0.193 0.000 1.071 163 L CA 1.998 56.581 54.840 -0.429 0.000 0.745 163 L CB -1.469 40.185 42.059 -0.676 0.000 0.892 163 L HN 0.103 nan 8.230 nan 0.000 0.431 164 P HA -0.225 nan 4.420 nan 0.000 0.216 164 P C 1.506 178.785 177.300 -0.036 0.000 1.150 164 P CA 1.744 64.802 63.100 -0.070 0.000 0.843 164 P CB -0.338 31.338 31.700 -0.041 0.000 0.787 165 H N -0.373 118.637 119.070 -0.100 0.000 2.363 165 H HA -0.008 4.365 4.556 -0.305 0.000 0.301 165 H C 1.876 177.141 175.328 -0.105 0.000 1.074 165 H CA 1.009 57.010 56.048 -0.079 0.000 1.354 165 H CB -0.419 29.311 29.762 -0.053 0.000 1.397 165 H HN 0.040 nan 8.280 nan 0.000 0.516 166 L N 0.693 121.808 121.223 -0.179 0.000 1.994 166 L HA -0.183 3.975 4.340 -0.304 0.000 0.208 166 L C 2.566 179.288 176.870 -0.248 0.000 1.071 166 L CA 1.552 56.220 54.840 -0.288 0.000 0.745 166 L CB -0.481 41.396 42.059 -0.302 0.000 0.892 166 L HN 0.326 nan 8.230 nan 0.000 0.431 167 E N -0.179 119.917 120.200 -0.172 0.000 2.209 167 E HA -0.215 3.953 4.350 -0.304 0.000 0.196 167 E C 2.190 178.719 176.600 -0.119 0.000 0.993 167 E CA 1.447 57.774 56.400 -0.122 0.000 0.819 167 E CB -0.069 29.578 29.700 -0.087 0.000 0.745 167 E HN 0.527 nan 8.360 nan 0.000 0.477 168 S N 0.005 115.615 115.700 -0.150 0.000 2.489 168 S HA -0.073 4.215 4.470 -0.304 0.000 0.228 168 S C 0.864 175.370 174.600 -0.156 0.000 0.995 168 S CA 0.121 58.238 58.200 -0.138 0.000 0.934 168 S CB 0.092 63.211 63.200 -0.135 0.000 0.771 168 S HN 0.106 nan 8.310 nan 0.000 0.522 169 Q N 1.055 120.734 119.800 -0.202 0.000 2.221 169 Q HA 0.537 4.695 4.340 -0.304 0.000 0.242 169 Q C -0.899 175.032 176.000 -0.114 0.000 0.940 169 Q CA -0.408 55.291 55.803 -0.173 0.000 0.896 169 Q CB 1.465 30.070 28.738 -0.222 0.000 1.226 169 Q HN 0.238 nan 8.270 nan 0.000 0.463 170 S N 2.139 117.788 115.700 -0.085 0.000 2.577 170 S HA 0.448 4.736 4.470 -0.304 0.000 0.294 170 S C -1.085 173.486 174.600 -0.048 0.000 1.161 170 S CA -0.550 57.616 58.200 -0.056 0.000 1.143 170 S CB -0.131 63.044 63.200 -0.042 0.000 0.991 170 S HN 0.408 nan 8.310 nan 0.000 0.475 171 L N 3.209 124.409 121.223 -0.038 0.000 2.322 171 L HA 0.546 4.704 4.340 -0.304 0.000 0.281 171 L C 0.417 177.274 176.870 -0.021 0.000 1.014 171 L CA -0.721 54.109 54.840 -0.017 0.000 0.815 171 L CB 1.947 44.018 42.059 0.021 0.000 1.247 171 L HN 0.503 nan 8.230 nan 0.000 0.421 172 S N 3.633 119.324 115.700 -0.015 0.000 2.489 172 S HA 0.429 4.717 4.470 -0.304 0.000 0.277 172 S C 0.370 174.921 174.600 -0.083 0.000 1.230 172 S CA -0.646 57.529 58.200 -0.042 0.000 1.053 172 S CB 0.315 63.520 63.200 0.008 0.000 0.955 172 S HN 0.552 nan 8.310 nan 0.000 0.488 173 I N 2.929 123.337 120.570 -0.270 0.000 3.654 173 I HA 0.406 4.393 4.170 -0.304 0.000 0.337 173 I C 1.360 177.068 176.117 -0.682 0.000 1.568 173 I CA -0.473 60.508 61.300 -0.532 0.000 1.115 173 I CB 0.290 37.942 38.000 -0.579 0.000 1.300 173 I HN 0.521 nan 8.210 nan 0.000 0.471 174 Q N 2.666 122.261 119.800 -0.341 0.000 2.152 174 Q HA -0.200 3.957 4.340 -0.304 0.000 0.206 174 Q C 1.937 177.878 176.000 -0.099 0.000 0.985 174 Q CA 2.872 58.564 55.803 -0.186 0.000 0.863 174 Q CB -0.338 28.386 28.738 -0.023 0.000 0.904 174 Q HN 0.848 nan 8.270 nan 0.000 0.422 175 W N -0.981 120.246 121.300 -0.122 0.000 2.374 175 W HA -0.112 4.363 4.660 -0.308 0.000 0.288 175 W C 1.279 177.721 176.519 -0.127 0.000 1.218 175 W CA 1.037 58.315 57.345 -0.111 0.000 1.245 175 W CB -0.829 28.552 29.460 -0.132 0.000 1.126 175 W HN 0.005 nan 8.180 nan 0.000 0.545 176 V N 1.486 120.794 119.914 -1.010 0.000 2.270 176 V HA -0.336 3.602 4.120 -0.304 0.000 0.245 176 V C 2.450 178.376 176.094 -0.280 0.000 1.043 176 V CA 2.069 63.776 62.300 -0.988 0.000 1.014 176 V CB -1.452 29.605 31.823 -1.277 0.000 0.645 176 V HN 0.184 nan 8.190 nan 0.000 0.447 177 Y N 0.227 120.323 120.300 -0.340 0.000 2.274 177 Y HA -0.217 4.151 4.550 -0.304 0.000 0.290 177 Y C 2.729 178.579 175.900 -0.084 0.000 1.145 177 Y CA 0.823 58.822 58.100 -0.168 0.000 1.203 177 Y CB -0.227 38.171 38.460 -0.104 0.000 0.984 177 Y HN 0.353 nan 8.280 nan 0.000 0.533 178 N N 0.701 119.464 118.700 0.104 0.000 2.166 178 N HA -0.152 4.406 4.740 -0.304 0.000 0.186 178 N C 1.688 177.242 175.510 0.072 0.000 1.019 178 N CA 1.188 54.291 53.050 0.089 0.000 0.856 178 N CB -0.364 38.184 38.487 0.101 0.000 0.993 178 N HN 0.375 nan 8.380 nan 0.000 0.426 179 I N 0.663 121.273 120.570 0.067 0.000 2.202 179 I HA -0.214 3.774 4.170 -0.304 0.000 0.242 179 I C 1.969 178.105 176.117 0.032 0.000 1.091 179 I CA 0.824 62.157 61.300 0.055 0.000 1.368 179 I CB -0.171 37.870 38.000 0.069 0.000 1.058 179 I HN 0.058 nan 8.210 nan 0.000 0.410 180 L N 0.127 121.360 121.223 0.017 0.000 2.093 180 L HA -0.192 3.966 4.340 -0.304 0.000 0.208 180 L C 1.406 178.344 176.870 0.114 0.000 1.085 180 L CA 1.102 55.974 54.840 0.052 0.000 0.755 180 L CB -0.504 41.579 42.059 0.041 0.000 0.904 180 L HN 0.260 nan 8.230 nan 0.000 0.435 181 D N -0.532 119.904 120.400 0.060 0.000 2.339 181 D HA -0.009 4.449 4.640 -0.304 0.000 0.217 181 D C 0.419 176.737 176.300 0.030 0.000 1.050 181 D CA 0.129 54.151 54.000 0.036 0.000 0.856 181 D CB 0.274 41.085 40.800 0.019 0.000 0.922 181 D HN 0.014 nan 8.370 nan 0.000 0.518 182 K N -0.121 120.302 120.400 0.037 0.000 3.230 182 K HA -0.210 3.928 4.320 -0.304 0.000 0.285 182 K C 0.712 177.327 176.600 0.024 0.000 1.196 182 K CA 0.419 56.721 56.287 0.025 0.000 0.838 182 K CB -2.182 30.325 32.500 0.012 0.000 1.262 182 K HN 0.340 nan 8.250 nan 0.000 0.492 183 K N -0.295 120.125 120.400 0.034 0.000 2.361 183 K HA 0.203 4.341 4.320 -0.304 0.000 0.196 183 K C 0.765 177.387 176.600 0.037 0.000 1.039 183 K CA 0.969 57.276 56.287 0.034 0.000 1.001 183 K CB 0.541 33.066 32.500 0.042 0.000 0.795 183 K HN 0.345 nan 8.250 nan 0.000 0.495 184 A N 0.852 123.698 122.820 0.044 0.000 2.549 184 A HA 0.373 4.511 4.320 -0.304 0.000 0.297 184 A C -0.787 176.822 177.584 0.041 0.000 1.061 184 A CA -0.571 51.492 52.037 0.043 0.000 0.690 184 A CB 1.041 20.078 19.000 0.061 0.000 1.287 184 A HN 0.314 nan 8.150 nan 0.000 0.402 185 E N -0.464 119.751 120.200 0.026 0.000 3.170 185 E HA -0.339 3.829 4.350 -0.304 0.000 0.284 185 E C 1.245 177.855 176.600 0.017 0.000 0.967 185 E CA 0.804 57.216 56.400 0.021 0.000 0.919 185 E CB -1.895 27.826 29.700 0.035 0.000 1.469 185 E HN 1.218 nan 8.360 nan 0.000 0.444 186 A N 1.635 124.463 122.820 0.013 0.000 1.940 186 A HA -0.271 3.867 4.320 -0.304 0.000 0.219 186 A C 1.858 179.440 177.584 -0.003 0.000 1.176 186 A CA 2.102 54.142 52.037 0.006 0.000 0.631 186 A CB -0.384 18.617 19.000 0.002 0.000 0.814 186 A HN 0.463 nan 8.150 nan 0.000 0.446 187 D N -0.217 120.180 120.400 -0.005 0.000 2.263 187 D HA -0.177 4.281 4.640 -0.304 0.000 0.208 187 D C 1.642 177.938 176.300 -0.007 0.000 0.971 187 D CA 1.163 55.157 54.000 -0.010 0.000 0.867 187 D CB -0.554 40.238 40.800 -0.014 0.000 0.929 187 D HN 0.566 nan 8.370 nan 0.000 0.492 188 R N -0.094 120.406 120.500 0.001 0.000 2.297 188 R HA 0.280 4.438 4.340 -0.304 0.000 0.197 188 R C 0.608 176.927 176.300 0.031 0.000 0.943 188 R CA -0.231 55.875 56.100 0.010 0.000 1.038 188 R CB 0.213 30.519 30.300 0.010 0.000 0.957 188 R HN 0.228 nan 8.270 nan 0.000 0.484 189 I N 1.198 121.781 120.570 0.022 0.000 2.683 189 I HA -0.123 3.865 4.170 -0.304 0.000 0.286 189 I C 1.449 177.587 176.117 0.036 0.000 1.175 189 I CA 0.074 61.389 61.300 0.026 0.000 1.429 189 I CB 1.279 39.272 38.000 -0.011 0.000 1.371 189 I HN -0.100 nan 8.210 nan 0.000 0.569 190 V N 7.218 127.181 119.914 0.081 0.000 2.575 190 V HA 0.051 3.989 4.120 -0.304 0.000 0.242 190 V C 0.120 176.301 176.094 0.144 0.000 1.045 190 V CA 0.944 63.309 62.300 0.108 0.000 1.065 190 V CB 0.062 31.995 31.823 0.182 0.000 0.717 190 V HN 0.634 nan 8.190 nan 0.000 0.467 191 F N -0.081 119.849 119.950 -0.033 0.000 2.628 191 F HA 0.630 4.974 4.527 -0.304 0.000 0.309 191 F C -0.942 174.753 175.800 -0.175 0.000 1.108 191 F CA -0.796 57.152 58.000 -0.087 0.000 0.971 191 F CB 1.692 40.650 39.000 -0.070 0.000 1.279 191 F HN -0.030 nan 8.300 nan 0.000 0.441 192 E N 3.882 123.294 120.200 -1.314 0.000 2.290 192 E HA 0.265 4.433 4.350 -0.304 0.000 0.274 192 E C -1.999 173.780 176.600 -1.368 0.000 0.889 192 E CA -0.865 54.886 56.400 -1.082 0.000 0.760 192 E CB 1.542 30.958 29.700 -0.474 0.000 1.206 192 E HN 0.586 nan 8.360 nan 0.000 0.419 193 N N 5.357 123.465 118.700 -0.987 0.000 2.501 193 N HA 0.254 4.812 4.740 -0.304 0.000 0.245 193 N C -2.067 173.351 175.510 -0.154 0.000 0.974 193 N CA -2.275 50.516 53.050 -0.432 0.000 0.941 193 N CB 1.544 39.936 38.487 -0.158 0.000 1.122 193 N HN 0.334 nan 8.380 nan 0.000 0.507 194 P HA 0.054 nan 4.420 nan 0.000 0.249 194 P C -0.337 176.885 177.300 -0.130 0.000 1.229 194 P CA -0.056 62.974 63.100 -0.117 0.000 0.788 194 P CB 0.058 31.665 31.700 -0.156 0.000 1.072 195 D N 1.804 122.191 120.400 -0.021 0.000 2.520 195 D HA -0.023 4.435 4.640 -0.304 0.000 0.243 195 D C -1.262 175.045 176.300 0.012 0.000 1.160 195 D CA -1.204 52.798 54.000 0.003 0.000 0.877 195 D CB 0.747 41.583 40.800 0.060 0.000 1.150 195 D HN 0.016 nan 8.370 nan 0.000 0.494 196 P HA -0.094 nan 4.420 nan 0.000 0.220 196 P C 0.874 178.219 177.300 0.075 0.000 1.148 196 P CA 0.576 63.663 63.100 -0.022 0.000 0.803 196 P CB 0.292 31.961 31.700 -0.050 0.000 0.782 197 S N -1.267 114.479 115.700 0.076 0.000 2.398 197 S HA -0.014 4.273 4.470 -0.304 0.000 0.220 197 S C 1.058 175.741 174.600 0.138 0.000 1.046 197 S CA 0.823 59.081 58.200 0.095 0.000 0.953 197 S CB -0.475 62.762 63.200 0.063 0.000 0.856 197 S HN -0.010 nan 8.310 nan 0.000 0.506 198 D N 0.904 121.392 120.400 0.147 0.000 2.462 198 D HA 0.320 4.778 4.640 -0.304 0.000 0.221 198 D C 0.431 176.894 176.300 0.272 0.000 1.173 198 D CA 0.047 54.157 54.000 0.183 0.000 0.831 198 D CB 0.538 41.428 40.800 0.150 0.000 1.001 198 D HN 0.375 nan 8.370 nan 0.000 0.499 199 G N 0.344 109.319 108.800 0.292 0.000 2.552 199 G HA2 0.658 4.436 3.960 -0.304 0.000 0.318 199 G HA3 0.658 4.436 3.960 -0.304 0.000 0.318 199 G C -0.667 174.515 174.900 0.470 0.000 1.240 199 G CA -0.721 44.594 45.100 0.358 0.000 1.002 199 G HN 0.106 nan 8.290 nan 0.000 0.493 200 F N -2.779 117.271 119.950 0.166 0.000 2.807 200 F HA 0.656 5.002 4.527 -0.301 0.000 0.316 200 F C -1.523 174.223 175.800 -0.090 0.000 1.162 200 F CA -1.421 56.571 58.000 -0.012 0.000 0.910 200 F CB 1.335 40.388 39.000 0.087 0.000 1.314 200 F HN 0.448 nan 8.300 nan 0.000 0.454 201 V N 2.594 122.467 119.914 -0.069 0.000 2.448 201 V HA 0.549 4.487 4.120 -0.304 0.000 0.295 201 V C -0.993 175.216 176.094 0.192 0.000 1.025 201 V CA -0.636 61.610 62.300 -0.089 0.000 0.859 201 V CB 1.536 33.282 31.823 -0.128 0.000 0.988 201 V HN 0.776 nan 8.190 nan 0.000 0.431 202 L N 6.661 127.999 121.223 0.192 0.000 2.282 202 L HA 0.733 4.891 4.340 -0.304 0.000 0.288 202 L C -0.690 176.278 176.870 0.165 0.000 1.033 202 L CA 0.206 55.201 54.840 0.258 0.000 0.807 202 L CB 1.042 43.291 42.059 0.317 0.000 1.209 202 L HN 0.681 nan 8.230 nan 0.000 0.423 203 I N 5.988 126.654 120.570 0.160 0.000 2.752 203 I HA 0.509 4.497 4.170 -0.304 0.000 0.295 203 I C -2.548 173.668 176.117 0.165 0.000 1.219 203 I CA -2.212 59.175 61.300 0.145 0.000 1.030 203 I CB 2.914 40.980 38.000 0.111 0.000 1.259 203 I HN 0.479 nan 8.210 nan 0.000 0.423 204 P HA 0.073 nan 4.420 nan 0.000 0.265 204 P C -1.362 176.001 177.300 0.105 0.000 1.193 204 P CA 0.199 63.459 63.100 0.266 0.000 0.765 204 P CB 0.353 32.216 31.700 0.271 0.000 0.823 205 D N 1.668 122.059 120.400 -0.016 0.000 2.362 205 D HA 0.004 4.462 4.640 -0.304 0.000 0.242 205 D C 1.272 177.504 176.300 -0.114 0.000 1.132 205 D CA -0.338 53.526 54.000 -0.227 0.000 0.907 205 D CB 0.510 40.780 40.800 -0.883 0.000 1.195 205 D HN 0.138 nan 8.370 nan 0.000 0.429 206 L N 3.539 124.674 121.223 -0.146 0.000 2.089 206 L HA -0.202 3.956 4.340 -0.304 0.000 0.213 206 L C 1.923 178.778 176.870 -0.025 0.000 1.079 206 L CA 1.942 56.713 54.840 -0.116 0.000 0.758 206 L CB -0.625 41.316 42.059 -0.197 0.000 0.891 206 L HN 0.493 nan 8.230 nan 0.000 0.433 207 K N -0.993 119.425 120.400 0.030 0.000 2.152 207 K HA -0.217 3.921 4.320 -0.304 0.000 0.206 207 K C 0.154 176.913 176.600 0.264 0.000 1.048 207 K CA 0.847 57.248 56.287 0.190 0.000 0.933 207 K CB -0.388 32.353 32.500 0.403 0.000 0.721 207 K HN 0.443 nan 8.250 nan 0.000 0.447 208 W N 2.231 123.535 121.300 0.006 0.000 2.335 208 W HA 0.244 4.732 4.660 -0.287 0.000 0.307 208 W C 0.316 176.815 176.519 -0.032 0.000 1.117 208 W CA -1.395 55.954 57.345 0.007 0.000 1.228 208 W CB 0.045 29.518 29.460 0.023 0.000 1.240 208 W HN 0.324 nan 8.180 nan 0.000 0.468 209 N N 3.106 121.718 118.700 -0.147 0.000 2.521 209 N HA -0.125 4.433 4.740 -0.304 0.000 0.188 209 N C 0.204 175.342 175.510 -0.620 0.000 1.146 209 N CA 0.598 53.464 53.050 -0.307 0.000 0.893 209 N CB 0.002 38.390 38.487 -0.165 0.000 0.975 209 N HN 0.740 nan 8.380 nan 0.000 0.451 210 Q N -1.592 117.352 119.800 -1.427 0.000 2.362 210 Q HA -0.196 3.962 4.340 -0.304 0.000 0.220 210 Q C 0.312 175.894 176.000 -0.696 0.000 0.713 210 Q CA 0.935 55.721 55.803 -1.695 0.000 1.345 210 Q CB -1.172 26.930 28.738 -1.060 0.000 1.570 210 Q HN 0.554 nan 8.270 nan 0.000 0.701 211 Q N 0.155 119.721 119.800 -0.391 0.000 2.425 211 Q HA 0.009 4.167 4.340 -0.304 0.000 0.204 211 Q C 0.661 176.656 176.000 -0.008 0.000 0.933 211 Q CA 0.922 56.637 55.803 -0.146 0.000 0.939 211 Q CB 0.540 29.210 28.738 -0.113 0.000 1.044 211 Q HN 0.572 nan 8.270 nan 0.000 0.513 212 Q N -1.189 118.674 119.800 0.106 0.000 2.472 212 Q HA 0.221 4.379 4.340 -0.304 0.000 0.281 212 Q C -0.046 176.149 176.000 0.325 0.000 0.997 212 Q CA -0.449 55.461 55.803 0.178 0.000 0.828 212 Q CB 0.475 29.284 28.738 0.117 0.000 1.443 212 Q HN 0.042 nan 8.270 nan 0.000 0.390 213 L N 0.587 121.934 121.223 0.208 0.000 2.492 213 L HA 0.008 4.166 4.340 -0.304 0.000 0.223 213 L C 0.651 177.524 176.870 0.004 0.000 1.132 213 L CA 0.780 55.697 54.840 0.128 0.000 0.850 213 L CB -0.070 42.050 42.059 0.103 0.000 0.966 213 L HN 0.656 nan 8.230 nan 0.000 0.454 214 D N 0.531 120.943 120.400 0.020 0.000 2.218 214 D HA -0.184 4.273 4.640 -0.304 0.000 0.204 214 D C 0.901 177.091 176.300 -0.183 0.000 0.976 214 D CA 1.250 55.233 54.000 -0.028 0.000 0.853 214 D CB 0.001 40.806 40.800 0.008 0.000 0.939 214 D HN 0.433 nan 8.370 nan 0.000 0.481 215 D N 0.366 120.542 120.400 -0.372 0.000 2.696 215 D HA 0.008 4.466 4.640 -0.304 0.000 0.269 215 D C 0.269 175.986 176.300 -0.972 0.000 1.319 215 D CA -0.502 52.896 54.000 -1.005 0.000 0.826 215 D CB -0.757 39.298 40.800 -1.242 0.000 1.086 215 D HN 0.188 nan 8.370 nan 0.000 0.481 216 L N 1.185 121.898 121.223 -0.850 0.000 2.578 216 L HA 0.081 4.239 4.340 -0.304 0.000 0.279 216 L C -1.094 175.243 176.870 -0.888 0.000 1.227 216 L CA 0.332 54.277 54.840 -1.492 0.000 0.900 216 L CB 0.172 41.705 42.059 -0.877 0.000 1.144 216 L HN 0.260 nan 8.230 nan 0.000 0.496 217 Y N 5.948 125.508 120.300 -1.234 0.000 2.278 217 Y HA 0.423 4.822 4.550 -0.250 0.000 0.328 217 Y C -1.682 174.207 175.900 -0.018 0.000 1.166 217 Y CA -1.328 56.597 58.100 -0.292 0.000 1.211 217 Y CB 0.890 39.353 38.460 0.004 0.000 1.167 217 Y HN 0.517 nan 8.280 nan 0.000 0.434 218 L N 6.466 127.869 121.223 0.299 0.000 2.319 218 L HA 0.648 4.806 4.340 -0.304 0.000 0.267 218 L C -0.382 176.669 176.870 0.302 0.000 1.011 218 L CA -0.975 54.002 54.840 0.227 0.000 0.818 218 L CB 2.107 44.276 42.059 0.185 0.000 1.316 218 L HN 0.510 nan 8.230 nan 0.000 0.432 219 I N -0.731 119.958 120.570 0.199 0.000 2.530 219 I HA 0.902 4.890 4.170 -0.304 0.000 0.297 219 I C -0.405 175.854 176.117 0.235 0.000 1.011 219 I CA -0.954 60.481 61.300 0.226 0.000 1.107 219 I CB 2.015 40.120 38.000 0.174 0.000 1.285 219 I HN 0.574 nan 8.210 nan 0.000 0.436 220 A N 7.220 130.204 122.820 0.274 0.000 2.260 220 A HA 0.760 4.898 4.320 -0.304 0.000 0.314 220 A C -0.469 177.255 177.584 0.235 0.000 1.257 220 A CA -0.510 51.696 52.037 0.282 0.000 0.871 220 A CB 0.257 19.361 19.000 0.174 0.000 1.166 220 A HN 0.730 nan 8.150 nan 0.000 0.522 221 I N 3.424 124.144 120.570 0.249 0.000 2.339 221 I HA 0.221 4.208 4.170 -0.304 0.000 0.290 221 I C 0.532 176.778 176.117 0.216 0.000 0.994 221 I CA -0.615 60.810 61.300 0.208 0.000 1.191 221 I CB 1.297 39.343 38.000 0.076 0.000 1.343 221 I HN 0.827 nan 8.210 nan 0.000 0.458 222 C N 4.385 123.854 119.300 0.281 0.000 2.676 222 C HA 0.184 4.462 4.460 -0.304 0.000 0.416 222 C C 1.774 176.924 174.990 0.266 0.000 1.299 222 C CA -0.394 58.782 59.018 0.263 0.000 2.048 222 C CB 0.295 28.141 27.740 0.177 0.000 2.713 222 C HN 0.770 nan 8.230 nan 0.000 0.624 223 H N 0.615 119.828 119.070 0.238 0.000 2.389 223 H HA 0.034 4.409 4.556 -0.302 0.000 0.299 223 H C 1.368 176.784 175.328 0.146 0.000 1.081 223 H CA 1.476 57.618 56.048 0.158 0.000 1.345 223 H CB -0.083 29.729 29.762 0.084 0.000 1.393 223 H HN 0.696 nan 8.280 nan 0.000 0.520 224 R N 1.713 122.359 120.500 0.244 0.000 2.538 224 R HA -0.016 4.141 4.340 -0.304 0.000 0.282 224 R C -0.374 175.971 176.300 0.074 0.000 1.009 224 R CA -0.111 56.071 56.100 0.136 0.000 1.063 224 R CB 0.427 30.797 30.300 0.117 0.000 0.945 224 R HN -0.047 nan 8.270 nan 0.000 0.414 225 R N 1.718 122.255 120.500 0.062 0.000 2.536 225 R HA 0.354 4.512 4.340 -0.304 0.000 0.279 225 R C 0.669 176.974 176.300 0.010 0.000 1.001 225 R CA 0.071 56.206 56.100 0.058 0.000 1.027 225 R CB 1.458 31.794 30.300 0.059 0.000 1.096 225 R HN 0.896 nan 8.270 nan 0.000 0.502 226 G N 0.976 109.782 108.800 0.010 0.000 2.157 226 G HA2 -0.251 3.527 3.960 -0.304 0.000 0.248 226 G HA3 -0.251 3.527 3.960 -0.304 0.000 0.248 226 G C -0.060 174.831 174.900 -0.016 0.000 0.979 226 G CA -0.046 45.071 45.100 0.027 0.000 0.650 226 G HN 0.464 nan 8.290 nan 0.000 0.529 227 I N 0.940 121.440 120.570 -0.118 0.000 2.294 227 I HA 0.293 4.280 4.170 -0.304 0.000 0.295 227 I C 1.704 177.756 176.117 -0.109 0.000 1.098 227 I CA -0.577 60.634 61.300 -0.149 0.000 1.277 227 I CB 0.797 38.639 38.000 -0.264 0.000 1.434 227 I HN 0.047 nan 8.210 nan 0.000 0.498 228 R N 3.137 123.641 120.500 0.007 0.000 2.127 228 R HA 0.062 4.219 4.340 -0.304 0.000 0.217 228 R C 0.573 176.959 176.300 0.143 0.000 1.074 228 R CA 0.729 56.917 56.100 0.147 0.000 0.991 228 R CB 0.219 30.654 30.300 0.226 0.000 0.895 228 R HN 0.822 nan 8.270 nan 0.000 0.450 229 S N -2.176 113.542 115.700 0.031 0.000 2.669 229 S HA 0.065 4.353 4.470 -0.304 0.000 0.266 229 S C 0.357 174.865 174.600 -0.152 0.000 1.149 229 S CA -0.855 57.334 58.200 -0.020 0.000 0.842 229 S CB 0.295 63.602 63.200 0.178 0.000 1.160 229 S HN -0.110 nan 8.310 nan 0.000 0.487 230 L N 1.329 122.410 121.223 -0.236 0.000 2.085 230 L HA -0.111 4.047 4.340 -0.304 0.000 0.218 230 L C 2.815 179.445 176.870 -0.401 0.000 1.080 230 L CA 1.918 56.464 54.840 -0.490 0.000 0.776 230 L CB -1.170 40.447 42.059 -0.737 0.000 0.891 230 L HN 0.686 nan 8.230 nan 0.000 0.437 231 R N -0.451 119.839 120.500 -0.350 0.000 2.200 231 R HA -0.129 4.029 4.340 -0.304 0.000 0.234 231 R C 1.447 177.659 176.300 -0.146 0.000 1.127 231 R CA 1.083 56.965 56.100 -0.365 0.000 0.989 231 R CB -0.748 29.041 30.300 -0.853 0.000 0.869 231 R HN 0.472 nan 8.270 nan 0.000 0.459 232 D N 0.158 120.498 120.400 -0.100 0.000 2.349 232 D HA 0.067 4.525 4.640 -0.304 0.000 0.215 232 D C 0.398 176.671 176.300 -0.046 0.000 1.016 232 D CA 0.151 54.132 54.000 -0.031 0.000 0.870 232 D CB 0.241 41.012 40.800 -0.048 0.000 0.917 232 D HN 0.096 nan 8.370 nan 0.000 0.524 233 L N 1.216 122.377 121.223 -0.104 0.000 2.367 233 L HA 0.197 4.355 4.340 -0.304 0.000 0.275 233 L C 1.062 178.064 176.870 0.219 0.000 1.129 233 L CA 0.069 54.900 54.840 -0.016 0.000 0.839 233 L CB 0.885 42.853 42.059 -0.151 0.000 1.133 233 L HN -0.040 nan 8.230 nan 0.000 0.453 234 T N -0.583 114.219 114.554 0.413 0.000 2.831 234 T HA 0.436 4.604 4.350 -0.304 0.000 0.287 234 T C -2.316 172.467 174.700 0.138 0.000 1.070 234 T CA -1.784 60.440 62.100 0.208 0.000 1.010 234 T CB 1.871 70.807 68.868 0.113 0.000 1.264 234 T HN 0.178 nan 8.240 nan 0.000 0.532 235 P HA -0.018 nan 4.420 nan 0.000 0.223 235 P C 1.265 178.544 177.300 -0.035 0.000 1.144 235 P CA 0.833 63.950 63.100 0.027 0.000 0.783 235 P CB 0.045 31.757 31.700 0.019 0.000 0.771 236 E N -0.441 119.675 120.200 -0.140 0.000 2.171 236 E HA -0.243 3.925 4.350 -0.304 0.000 0.197 236 E C 0.809 177.227 176.600 -0.303 0.000 0.997 236 E CA 1.204 57.442 56.400 -0.271 0.000 0.810 236 E CB -0.274 29.153 29.700 -0.455 0.000 0.738 236 E HN 0.443 nan 8.360 nan 0.000 0.467 237 H N -0.738 118.342 119.070 0.016 0.000 2.539 237 H HA 0.158 4.533 4.556 -0.302 0.000 0.269 237 H C 1.694 177.025 175.328 0.006 0.000 0.980 237 H CA -0.121 55.931 56.048 0.007 0.000 1.152 237 H CB 0.355 30.109 29.762 -0.014 0.000 1.407 237 H HN 0.115 nan 8.280 nan 0.000 0.564 238 L N 0.914 122.186 121.223 0.082 0.000 2.012 238 L HA -0.121 4.037 4.340 -0.304 0.000 0.210 238 L C -0.516 176.391 176.870 0.062 0.000 1.073 238 L CA 1.339 56.216 54.840 0.062 0.000 0.748 238 L CB -0.914 41.173 42.059 0.047 0.000 0.891 238 L HN 0.276 nan 8.230 nan 0.000 0.431 239 P HA -0.207 nan 4.420 nan 0.000 0.215 239 P C 1.683 179.043 177.300 0.100 0.000 1.153 239 P CA 1.098 64.247 63.100 0.082 0.000 0.853 239 P CB 0.031 31.776 31.700 0.074 0.000 0.788 240 L N -0.845 120.442 121.223 0.106 0.000 2.012 240 L HA -0.162 3.996 4.340 -0.304 0.000 0.210 240 L C 2.153 179.042 176.870 0.031 0.000 1.073 240 L CA 1.890 56.798 54.840 0.113 0.000 0.748 240 L CB -1.396 40.744 42.059 0.135 0.000 0.891 240 L HN -0.127 nan 8.230 nan 0.000 0.431 241 L N -0.915 120.311 121.223 0.005 0.000 2.046 241 L HA -0.178 3.980 4.340 -0.304 0.000 0.208 241 L C 2.781 179.584 176.870 -0.111 0.000 1.077 241 L CA 1.343 56.139 54.840 -0.073 0.000 0.747 241 L CB -0.524 41.499 42.059 -0.059 0.000 0.896 241 L HN 0.225 nan 8.230 nan 0.000 0.432 242 R N -0.208 120.264 120.500 -0.047 0.000 2.081 242 R HA -0.136 4.021 4.340 -0.304 0.000 0.235 242 R C 2.175 178.450 176.300 -0.041 0.000 1.131 242 R CA 1.414 57.476 56.100 -0.063 0.000 0.960 242 R CB -0.389 29.979 30.300 0.113 0.000 0.856 242 R HN 0.366 nan 8.270 nan 0.000 0.436 243 N N 0.870 119.612 118.700 0.071 0.000 2.069 243 N HA -0.139 4.419 4.740 -0.304 0.000 0.191 243 N C 1.832 177.372 175.510 0.049 0.000 1.031 243 N CA 1.303 54.465 53.050 0.186 0.000 0.852 243 N CB -0.248 38.436 38.487 0.328 0.000 1.018 243 N HN 0.169 nan 8.380 nan 0.000 0.423 244 I N 0.352 120.749 120.570 -0.288 0.000 2.127 244 I HA -0.275 3.712 4.170 -0.304 0.000 0.241 244 I C 2.208 178.214 176.117 -0.184 0.000 1.075 244 I CA 0.827 61.706 61.300 -0.702 0.000 1.334 244 I CB -0.267 37.381 38.000 -0.586 0.000 1.040 244 I HN 0.102 nan 8.210 nan 0.000 0.405 245 L N 0.442 121.546 121.223 -0.198 0.000 1.994 245 L HA -0.243 3.915 4.340 -0.304 0.000 0.208 245 L C 2.449 179.259 176.870 -0.100 0.000 1.071 245 L CA 2.144 56.869 54.840 -0.192 0.000 0.745 245 L CB -0.822 40.964 42.059 -0.455 0.000 0.892 245 L HN 0.249 nan 8.230 nan 0.000 0.431 246 H N -1.734 117.381 119.070 0.074 0.000 2.355 246 H HA -0.006 4.369 4.556 -0.302 0.000 0.303 246 H C 2.171 177.516 175.328 0.029 0.000 1.061 246 H CA 1.221 57.305 56.048 0.060 0.000 1.368 246 H CB 0.023 29.816 29.762 0.051 0.000 1.412 246 H HN 0.431 nan 8.280 nan 0.000 0.523 247 Q N 0.240 120.123 119.800 0.138 0.000 2.119 247 Q HA -0.070 4.088 4.340 -0.304 0.000 0.201 247 Q C 2.590 178.452 176.000 -0.230 0.000 0.972 247 Q CA 1.007 56.774 55.803 -0.059 0.000 0.847 247 Q CB -0.010 28.787 28.738 0.098 0.000 0.903 247 Q HN 0.544 nan 8.270 nan 0.000 0.433 248 G N 0.901 109.691 108.800 -0.016 0.000 2.404 248 G HA2 -0.273 3.505 3.960 -0.304 0.000 0.215 248 G HA3 -0.273 3.505 3.960 -0.304 0.000 0.215 248 G C 1.291 176.076 174.900 -0.193 0.000 1.174 248 G CA 0.474 45.443 45.100 -0.219 0.000 0.780 248 G HN 0.259 nan 8.290 nan 0.000 0.537 249 Q N -0.363 119.492 119.800 0.091 0.000 2.079 249 Q HA -0.072 4.086 4.340 -0.304 0.000 0.200 249 Q C 2.443 178.470 176.000 0.046 0.000 0.974 249 Q CA 1.300 57.189 55.803 0.143 0.000 0.840 249 Q CB -0.083 28.780 28.738 0.209 0.000 0.898 249 Q HN 0.495 nan 8.270 nan 0.000 0.430 250 E N 1.011 121.208 120.200 -0.006 0.000 2.077 250 E HA -0.164 4.004 4.350 -0.304 0.000 0.193 250 E C 1.742 178.292 176.600 -0.084 0.000 0.989 250 E CA 1.401 57.778 56.400 -0.039 0.000 0.800 250 E CB -0.223 29.445 29.700 -0.054 0.000 0.746 250 E HN 0.323 nan 8.360 nan 0.000 0.452 251 A N 0.456 123.162 122.820 -0.191 0.000 1.908 251 A HA -0.156 3.982 4.320 -0.304 0.000 0.218 251 A C 2.375 179.947 177.584 -0.021 0.000 1.181 251 A CA 1.634 53.578 52.037 -0.154 0.000 0.627 251 A CB -0.703 18.147 19.000 -0.251 0.000 0.818 251 A HN 0.374 nan 8.150 nan 0.000 0.445 252 I N -0.991 119.599 120.570 0.034 0.000 2.353 252 I HA -0.186 3.802 4.170 -0.304 0.000 0.248 252 I C 2.381 178.600 176.117 0.170 0.000 1.119 252 I CA 0.900 62.324 61.300 0.206 0.000 1.417 252 I CB -0.184 37.927 38.000 0.186 0.000 1.078 252 I HN 0.395 nan 8.210 nan 0.000 0.421 253 L N 0.459 121.732 121.223 0.083 0.000 2.017 253 L HA -0.240 3.918 4.340 -0.304 0.000 0.208 253 L C 2.478 179.366 176.870 0.029 0.000 1.073 253 L CA 1.940 56.814 54.840 0.055 0.000 0.745 253 L CB -0.779 41.300 42.059 0.034 0.000 0.894 253 L HN 0.199 nan 8.230 nan 0.000 0.432 254 Q N -0.544 119.258 119.800 0.002 0.000 2.119 254 Q HA -0.193 3.965 4.340 -0.304 0.000 0.201 254 Q C 2.486 178.451 176.000 -0.058 0.000 0.972 254 Q CA 1.551 57.342 55.803 -0.020 0.000 0.847 254 Q CB -0.359 28.366 28.738 -0.021 0.000 0.903 254 Q HN 0.429 nan 8.270 nan 0.000 0.433 255 R N -0.385 120.042 120.500 -0.121 0.000 2.066 255 R HA -0.044 4.114 4.340 -0.304 0.000 0.224 255 R C 1.340 177.434 176.300 -0.343 0.000 1.122 255 R CA 1.370 57.277 56.100 -0.321 0.000 0.974 255 R CB -0.269 29.668 30.300 -0.604 0.000 0.871 255 R HN 0.272 nan 8.270 nan 0.000 0.435 256 Y N -0.019 120.318 120.300 0.061 0.000 2.444 256 Y HA 0.357 4.730 4.550 -0.296 0.000 0.249 256 Y C 0.140 176.063 175.900 0.038 0.000 1.134 256 Y CA -0.384 57.760 58.100 0.074 0.000 1.261 256 Y CB 0.678 39.205 38.460 0.111 0.000 1.143 256 Y HN -0.111 nan 8.280 nan 0.000 0.523 257 R N -0.345 120.228 120.500 0.122 0.000 3.776 257 R HA -0.232 3.926 4.340 -0.304 0.000 0.312 257 R C -0.290 176.020 176.300 0.017 0.000 1.181 257 R CA 0.759 56.892 56.100 0.055 0.000 0.836 257 R CB -2.402 27.923 30.300 0.042 0.000 1.324 257 R HN 0.434 nan 8.270 nan 0.000 0.501 258 M N 1.393 121.025 119.600 0.054 0.000 2.129 258 M HA 0.252 4.550 4.480 -0.304 0.000 0.348 258 M C 0.044 176.322 176.300 -0.037 0.000 1.116 258 M CA -0.188 55.091 55.300 -0.035 0.000 1.022 258 M CB 0.952 33.580 32.600 0.046 0.000 1.599 258 M HN -0.047 nan 8.290 nan 0.000 0.449 259 K N 2.478 122.783 120.400 -0.159 0.000 2.168 259 K HA 0.291 4.429 4.320 -0.304 0.000 0.258 259 K C 1.169 177.829 176.600 0.100 0.000 1.010 259 K CA 0.069 56.342 56.287 -0.023 0.000 0.929 259 K CB 0.611 33.094 32.500 -0.027 0.000 0.998 259 K HN 0.929 nan 8.250 nan 0.000 0.479 260 G N 1.300 110.171 108.800 0.119 0.000 2.432 260 G HA2 -0.250 3.528 3.960 -0.304 0.000 0.219 260 G HA3 -0.250 3.528 3.960 -0.304 0.000 0.219 260 G C 0.927 175.918 174.900 0.151 0.000 1.135 260 G CA 0.965 46.148 45.100 0.138 0.000 0.767 260 G HN 0.850 nan 8.290 nan 0.000 0.550 261 D N -0.174 120.334 120.400 0.179 0.000 2.378 261 D HA -0.030 4.428 4.640 -0.304 0.000 0.227 261 D C 1.142 177.536 176.300 0.157 0.000 1.012 261 D CA 0.447 54.538 54.000 0.151 0.000 0.905 261 D CB -0.537 40.337 40.800 0.124 0.000 0.895 261 D HN 0.361 nan 8.370 nan 0.000 0.532 262 H N -0.677 118.421 119.070 0.046 0.000 2.586 262 H HA 0.435 4.808 4.556 -0.304 0.000 0.273 262 H C -0.059 175.297 175.328 0.047 0.000 0.997 262 H CA -0.198 55.876 56.048 0.043 0.000 1.177 262 H CB 0.329 30.119 29.762 0.047 0.000 1.471 262 H HN 0.088 nan 8.280 nan 0.000 0.538 263 L N 0.585 121.904 121.223 0.160 0.000 2.346 263 L HA 0.465 4.623 4.340 -0.304 0.000 0.274 263 L C 0.139 177.052 176.870 0.072 0.000 1.007 263 L CA -0.889 54.026 54.840 0.124 0.000 0.818 263 L CB 2.397 44.552 42.059 0.160 0.000 1.284 263 L HN 0.020 nan 8.230 nan 0.000 0.424 264 R N 2.583 123.124 120.500 0.068 0.000 2.246 264 R HA 0.584 4.741 4.340 -0.304 0.000 0.332 264 R C -1.752 174.613 176.300 0.109 0.000 0.974 264 R CA -0.426 55.712 56.100 0.063 0.000 0.837 264 R CB 1.377 31.695 30.300 0.030 0.000 1.145 264 R HN 0.444 nan 8.270 nan 0.000 0.467 265 V N 6.868 126.778 119.914 -0.006 0.000 2.378 265 V HA 0.466 4.404 4.120 -0.304 0.000 0.288 265 V C -1.085 174.935 176.094 -0.123 0.000 1.016 265 V CA -0.658 61.476 62.300 -0.276 0.000 0.840 265 V CB 0.828 32.302 31.823 -0.582 0.000 0.994 265 V HN 0.789 nan 8.190 nan 0.000 0.431 266 Y N 3.486 123.626 120.300 -0.267 0.000 2.624 266 Y HA 0.860 5.293 4.550 -0.196 0.000 0.334 266 Y C -1.616 174.237 175.900 -0.079 0.000 1.155 266 Y CA -1.634 56.378 58.100 -0.146 0.000 1.046 266 Y CB 1.284 39.687 38.460 -0.096 0.000 1.316 266 Y HN 0.357 nan 8.280 nan 0.000 0.457 267 L N 2.009 123.267 121.223 0.059 0.000 2.334 267 L HA 0.514 4.672 4.340 -0.304 0.000 0.270 267 L C -0.399 176.616 176.870 0.240 0.000 1.018 267 L CA -0.661 54.167 54.840 -0.020 0.000 0.811 267 L CB 1.309 43.274 42.059 -0.156 0.000 1.271 267 L HN 0.766 nan 8.230 nan 0.000 0.443 268 H N 0.115 119.262 119.070 0.129 0.000 2.487 268 H HA 0.384 4.740 4.556 -0.334 0.000 0.333 268 H C -1.545 173.832 175.328 0.081 0.000 1.114 268 H CA -0.389 55.737 56.048 0.130 0.000 1.310 268 H CB 1.295 31.094 29.762 0.062 0.000 1.462 268 H HN 0.472 nan 8.280 nan 0.000 0.516 269 Y N 3.203 123.587 120.300 0.140 0.000 2.361 269 Y HA 0.240 4.604 4.550 -0.310 0.000 0.328 269 Y C -1.315 174.547 175.900 -0.063 0.000 1.044 269 Y CA -0.772 57.288 58.100 -0.066 0.000 1.085 269 Y CB 0.808 39.167 38.460 -0.169 0.000 1.194 269 Y HN 0.485 nan 8.280 nan 0.000 0.438 270 L N 8.035 128.872 121.223 -0.643 0.000 2.439 270 L HA 0.337 4.495 4.340 -0.304 0.000 0.269 270 L C -1.968 174.645 176.870 -0.430 0.000 1.179 270 L CA -1.770 52.519 54.840 -0.918 0.000 0.828 270 L CB 0.509 42.104 42.059 -0.773 0.000 1.106 270 L HN 0.487 nan 8.230 nan 0.000 0.467 271 P HA 0.128 nan 4.420 nan 0.000 0.276 271 P C -0.172 176.924 177.300 -0.342 0.000 1.244 271 P CA -0.450 62.455 63.100 -0.324 0.000 0.801 271 P CB 1.164 32.582 31.700 -0.471 0.000 1.006 272 S N 0.096 115.749 115.700 -0.078 0.000 2.489 272 S HA 0.025 4.313 4.470 -0.304 0.000 0.228 272 S C 0.304 175.008 174.600 0.174 0.000 0.995 272 S CA 0.807 59.052 58.200 0.075 0.000 0.934 272 S CB -0.750 62.621 63.200 0.285 0.000 0.771 272 S HN 0.625 nan 8.310 nan 0.000 0.522 273 Y N -2.808 117.488 120.300 -0.005 0.000 2.513 273 Y HA 0.587 4.955 4.550 -0.303 0.000 0.340 273 Y C -1.183 174.664 175.900 -0.089 0.000 1.055 273 Y CA -1.640 56.466 58.100 0.010 0.000 1.020 273 Y CB 0.484 38.998 38.460 0.089 0.000 1.301 273 Y HN -0.119 nan 8.280 nan 0.000 0.453 274 Y N 2.149 122.570 120.300 0.202 0.000 2.880 274 Y HA 0.285 4.657 4.550 -0.297 0.000 0.386 274 Y C -0.274 175.730 175.900 0.174 0.000 1.172 274 Y CA -0.220 57.956 58.100 0.126 0.000 1.770 274 Y CB -0.168 38.335 38.460 0.072 0.000 1.809 274 Y HN 0.764 nan 8.280 nan 0.000 0.472 275 H N 0.080 119.261 119.070 0.186 0.000 2.924 275 H HA 0.327 4.700 4.556 -0.306 0.000 0.333 275 H C -0.952 174.485 175.328 0.182 0.000 0.979 275 H CA -1.258 54.891 56.048 0.167 0.000 1.326 275 H CB 0.941 30.788 29.762 0.141 0.000 1.600 275 H HN 0.290 nan 8.280 nan 0.000 0.520 276 L N 5.895 127.131 121.223 0.021 0.000 2.678 276 L HA 0.023 4.181 4.340 -0.304 0.000 0.285 276 L C -0.642 176.320 176.870 0.153 0.000 1.233 276 L CA 1.244 56.063 54.840 -0.034 0.000 0.920 276 L CB -0.505 41.456 42.059 -0.162 0.000 1.176 276 L HN 0.912 nan 8.230 nan 0.000 0.495 277 H N 1.849 120.863 119.070 -0.093 0.000 3.016 277 H HA 0.803 5.174 4.556 -0.309 0.000 0.362 277 H C -1.519 173.635 175.328 -0.290 0.000 1.233 277 H CA -1.375 54.607 56.048 -0.110 0.000 1.124 277 H CB 1.100 30.832 29.762 -0.050 0.000 1.850 277 H HN 0.256 nan 8.280 nan 0.000 0.549 278 V N 2.179 121.954 119.914 -0.231 0.000 2.588 278 V HA 0.217 4.155 4.120 -0.304 0.000 0.304 278 V C -0.468 175.413 176.094 -0.355 0.000 1.042 278 V CA -0.854 61.221 62.300 -0.375 0.000 0.877 278 V CB 1.578 33.248 31.823 -0.255 0.000 0.996 278 V HN 0.825 nan 8.190 nan 0.000 0.425 279 H N 4.309 123.156 119.070 -0.371 0.000 2.668 279 H HA 0.380 4.773 4.556 -0.271 0.000 0.303 279 H C -1.224 173.872 175.328 -0.388 0.000 1.074 279 H CA -0.115 55.735 56.048 -0.330 0.000 1.406 279 H CB 0.875 30.062 29.762 -0.957 0.000 1.442 279 H HN 0.436 nan 8.280 nan 0.000 0.482 280 F N 2.195 122.168 119.950 0.037 0.000 2.347 280 F HA 0.184 4.533 4.527 -0.297 0.000 0.366 280 F C 0.664 176.507 175.800 0.070 0.000 1.107 280 F CA -0.620 57.404 58.000 0.040 0.000 1.058 280 F CB 1.462 40.496 39.000 0.057 0.000 1.236 280 F HN 0.371 nan 8.300 nan 0.000 0.456 281 T N 0.187 114.832 114.554 0.153 0.000 2.893 281 T HA 0.820 4.988 4.350 -0.304 0.000 0.291 281 T C -0.187 174.574 174.700 0.102 0.000 1.028 281 T CA -1.112 61.052 62.100 0.107 0.000 0.995 281 T CB 1.749 70.652 68.868 0.059 0.000 1.051 281 T HN 0.685 nan 8.240 nan 0.000 0.470 282 A N 2.643 125.511 122.820 0.079 0.000 2.546 282 A HA 0.348 4.486 4.320 -0.304 0.000 0.243 282 A C 1.412 179.060 177.584 0.107 0.000 1.063 282 A CA -0.547 51.539 52.037 0.083 0.000 0.757 282 A CB -0.308 18.718 19.000 0.042 0.000 0.991 282 A HN 1.051 nan 8.150 nan 0.000 0.503 283 L N 3.675 124.944 121.223 0.076 0.000 2.079 283 L HA -0.058 4.100 4.340 -0.304 0.000 0.210 283 L C 2.230 179.118 176.870 0.029 0.000 1.081 283 L CA 2.724 57.581 54.840 0.029 0.000 0.752 283 L CB -0.857 41.201 42.059 -0.002 0.000 0.896 283 L HN 0.776 nan 8.230 nan 0.000 0.433 284 G N -1.640 107.195 108.800 0.059 0.000 2.559 284 G HA2 -0.208 3.570 3.960 -0.304 0.000 0.216 284 G HA3 -0.208 3.570 3.960 -0.304 0.000 0.216 284 G C 0.679 175.670 174.900 0.150 0.000 1.126 284 G CA -0.041 45.103 45.100 0.074 0.000 0.778 284 G HN 0.376 nan 8.290 nan 0.000 0.543 285 F N 1.314 121.245 119.950 -0.033 0.000 2.411 285 F HA 0.359 4.785 4.527 -0.168 0.000 0.355 285 F C 0.090 175.860 175.800 -0.049 0.000 1.117 285 F CA -1.188 56.790 58.000 -0.037 0.000 1.139 285 F CB 0.925 39.886 39.000 -0.065 0.000 1.120 285 F HN 0.029 nan 8.300 nan 0.000 0.493 286 E N 5.821 125.971 120.200 -0.082 0.000 1.858 286 E HA 0.189 4.357 4.350 -0.304 0.000 0.278 286 E C 0.050 176.222 176.600 -0.713 0.000 1.172 286 E CA -0.421 55.808 56.400 -0.286 0.000 1.127 286 E CB 0.242 29.885 29.700 -0.096 0.000 1.084 286 E HN 0.596 nan 8.360 nan 0.000 0.455 287 A N 3.643 125.903 122.820 -0.933 0.000 2.313 287 A HA 0.366 4.504 4.320 -0.304 0.000 0.261 287 A C -2.185 175.065 177.584 -0.557 0.000 1.090 287 A CA -1.495 49.801 52.037 -1.235 0.000 0.807 287 A CB 0.123 18.620 19.000 -0.839 0.000 1.055 287 A HN 0.230 nan 8.150 nan 0.000 0.492 288 P HA 0.247 nan 4.420 nan 0.000 0.263 288 P C 0.773 178.098 177.300 0.040 0.000 1.195 288 P CA 1.839 64.894 63.100 -0.076 0.000 0.762 288 P CB 0.448 32.216 31.700 0.114 0.000 0.799 289 G N 3.088 111.850 108.800 -0.062 0.000 2.249 289 G HA2 -0.299 3.479 3.960 -0.304 0.000 0.273 289 G HA3 -0.299 3.479 3.960 -0.304 0.000 0.273 289 G C 0.822 175.678 174.900 -0.073 0.000 1.036 289 G CA 0.580 45.610 45.100 -0.117 0.000 0.824 289 G HN 0.596 nan 8.290 nan 0.000 0.504 290 S N -1.000 114.539 115.700 -0.268 0.000 2.593 290 S HA 0.465 4.753 4.470 -0.304 0.000 0.217 290 S C 1.440 175.798 174.600 -0.403 0.000 0.966 290 S CA 0.607 58.449 58.200 -0.596 0.000 0.914 290 S CB 0.607 63.436 63.200 -0.618 0.000 0.776 290 S HN 1.513 nan 8.310 nan 0.000 0.523 291 G N 0.758 109.410 108.800 -0.248 0.000 2.527 291 G HA2 0.358 4.135 3.960 -0.304 0.000 0.248 291 G HA3 0.358 4.135 3.960 -0.304 0.000 0.248 291 G C 0.831 175.627 174.900 -0.173 0.000 1.231 291 G CA -0.238 44.753 45.100 -0.182 0.000 0.838 291 G HN 0.240 nan 8.290 nan 0.000 0.570 292 V N 0.932 120.757 119.914 -0.149 0.000 2.568 292 V HA -0.132 3.805 4.120 -0.304 0.000 0.253 292 V C 2.578 178.604 176.094 -0.114 0.000 1.072 292 V CA 2.602 64.814 62.300 -0.147 0.000 1.084 292 V CB -0.307 31.449 31.823 -0.112 0.000 0.676 292 V HN 0.889 nan 8.190 nan 0.000 0.469 293 E N -0.002 120.161 120.200 -0.061 0.000 2.511 293 E HA -0.196 3.971 4.350 -0.304 0.000 0.196 293 E C 1.985 178.630 176.600 0.076 0.000 1.066 293 E CA 0.968 57.374 56.400 0.011 0.000 0.871 293 E CB -0.044 29.663 29.700 0.012 0.000 0.863 293 E HN 0.674 nan 8.360 nan 0.000 0.520 294 R N -0.150 120.364 120.500 0.022 0.000 2.561 294 R HA 0.316 4.474 4.340 -0.304 0.000 0.213 294 R C 0.190 176.597 176.300 0.179 0.000 0.885 294 R CA 0.655 56.816 56.100 0.103 0.000 1.002 294 R CB 0.771 31.059 30.300 -0.019 0.000 1.432 294 R HN 0.085 nan 8.270 nan 0.000 0.651 295 A N 1.279 124.093 122.820 -0.010 0.000 2.331 295 A HA 0.407 4.544 4.320 -0.304 0.000 0.283 295 A C -1.167 176.282 177.584 -0.224 0.000 1.142 295 A CA -0.195 51.845 52.037 0.005 0.000 0.812 295 A CB 0.295 19.067 19.000 -0.380 0.000 1.074 295 A HN 0.381 nan 8.150 nan 0.000 0.497 296 H N 2.788 121.924 119.070 0.111 0.000 2.727 296 H HA 0.273 4.652 4.556 -0.295 0.000 0.330 296 H C -0.846 174.511 175.328 0.048 0.000 0.986 296 H CA -0.424 55.659 56.048 0.059 0.000 1.251 296 H CB 1.243 31.027 29.762 0.036 0.000 1.493 296 H HN 0.558 nan 8.280 nan 0.000 0.515 297 L N 3.801 125.066 121.223 0.071 0.000 2.499 297 L HA -0.122 4.036 4.340 -0.304 0.000 0.273 297 L C 1.764 178.636 176.870 0.004 0.000 1.195 297 L CA -0.203 54.658 54.840 0.036 0.000 0.882 297 L CB 0.589 42.642 42.059 -0.010 0.000 1.133 297 L HN 0.465 nan 8.230 nan 0.000 0.483 298 L N 4.604 125.790 121.223 -0.062 0.000 2.043 298 L HA -0.224 3.934 4.340 -0.304 0.000 0.212 298 L C 2.463 179.279 176.870 -0.090 0.000 1.075 298 L CA 2.357 57.125 54.840 -0.121 0.000 0.752 298 L CB -0.655 41.271 42.059 -0.221 0.000 0.891 298 L HN 0.797 nan 8.230 nan 0.000 0.432 299 A N -1.065 121.711 122.820 -0.074 0.000 1.940 299 A HA -0.235 3.903 4.320 -0.304 0.000 0.219 299 A C 2.196 179.767 177.584 -0.021 0.000 1.176 299 A CA 1.931 53.943 52.037 -0.042 0.000 0.631 299 A CB -0.577 18.411 19.000 -0.020 0.000 0.814 299 A HN 0.646 nan 8.150 nan 0.000 0.446 300 E N -0.548 119.645 120.200 -0.012 0.000 2.112 300 E HA -0.060 4.108 4.350 -0.304 0.000 0.190 300 E C 1.981 178.589 176.600 0.014 0.000 0.979 300 E CA 0.907 57.307 56.400 -0.001 0.000 0.814 300 E CB -0.167 29.542 29.700 0.014 0.000 0.762 300 E HN 0.407 nan 8.360 nan 0.000 0.460 301 V N 1.709 121.643 119.914 0.034 0.000 2.287 301 V HA -0.287 3.651 4.120 -0.304 0.000 0.248 301 V C 2.257 178.380 176.094 0.048 0.000 1.053 301 V CA 1.583 63.922 62.300 0.065 0.000 1.027 301 V CB -0.402 31.361 31.823 -0.101 0.000 0.646 301 V HN 0.260 nan 8.190 nan 0.000 0.447 302 I N -0.171 120.396 120.570 -0.005 0.000 2.127 302 I HA -0.277 3.711 4.170 -0.304 0.000 0.241 302 I C 2.597 178.716 176.117 0.004 0.000 1.075 302 I CA 1.908 63.208 61.300 0.000 0.000 1.334 302 I CB -0.468 37.523 38.000 -0.015 0.000 1.040 302 I HN 0.375 nan 8.210 nan 0.000 0.405 303 E N 0.597 120.791 120.200 -0.010 0.000 2.110 303 E HA -0.207 3.961 4.350 -0.304 0.000 0.193 303 E C 1.898 178.461 176.600 -0.062 0.000 0.988 303 E CA 1.024 57.411 56.400 -0.022 0.000 0.804 303 E CB -0.171 29.518 29.700 -0.018 0.000 0.745 303 E HN 0.462 nan 8.360 nan 0.000 0.458 304 N N 0.870 119.494 118.700 -0.126 0.000 2.084 304 N HA -0.131 4.427 4.740 -0.304 0.000 0.190 304 N C 1.935 177.329 175.510 -0.194 0.000 1.030 304 N CA 0.901 53.753 53.050 -0.330 0.000 0.849 304 N CB -0.265 37.730 38.487 -0.819 0.000 1.012 304 N HN 0.156 nan 8.380 nan 0.000 0.423 305 L N 1.172 122.368 121.223 -0.045 0.000 2.083 305 L HA -0.115 4.043 4.340 -0.304 0.000 0.209 305 L C 2.058 178.942 176.870 0.022 0.000 1.083 305 L CA 1.089 55.953 54.840 0.040 0.000 0.752 305 L CB -0.303 41.815 42.059 0.098 0.000 0.899 305 L HN 0.189 nan 8.230 nan 0.000 0.433 306 E N -0.859 119.346 120.200 0.008 0.000 2.106 306 E HA -0.189 3.979 4.350 -0.304 0.000 0.192 306 E C 2.271 178.873 176.600 0.005 0.000 0.984 306 E CA 1.388 57.794 56.400 0.011 0.000 0.806 306 E CB -0.096 29.610 29.700 0.011 0.000 0.750 306 E HN 0.528 nan 8.360 nan 0.000 0.458 307 C N 0.586 119.881 119.300 -0.009 0.000 2.485 307 C HA 0.012 4.290 4.460 -0.304 0.000 0.278 307 C C 0.820 175.816 174.990 0.010 0.000 1.356 307 C CA -0.029 58.987 59.018 -0.003 0.000 1.747 307 C CB -0.246 27.486 27.740 -0.013 0.000 2.001 307 C HN 0.307 nan 8.230 nan 0.000 0.501 308 D N -1.157 119.254 120.400 0.018 0.000 2.375 308 D HA 0.252 4.710 4.640 -0.304 0.000 0.241 308 D C -2.079 174.249 176.300 0.047 0.000 1.361 308 D CA -1.462 52.560 54.000 0.037 0.000 0.995 308 D CB 1.187 42.026 40.800 0.066 0.000 1.312 308 D HN -0.133 nan 8.370 nan 0.000 0.576 309 P HA -0.101 nan 4.420 nan 0.000 0.217 309 P C 0.701 178.040 177.300 0.063 0.000 1.148 309 P CA 1.050 64.180 63.100 0.050 0.000 0.828 309 P CB 0.245 31.965 31.700 0.034 0.000 0.783 310 R N -2.501 118.024 120.500 0.042 0.000 2.388 310 R HA 0.088 4.246 4.340 -0.304 0.000 0.247 310 R C 1.684 177.978 176.300 -0.009 0.000 0.931 310 R CA -0.071 56.046 56.100 0.028 0.000 1.082 310 R CB -0.846 29.457 30.300 0.006 0.000 1.135 310 R HN 0.347 nan 8.270 nan 0.000 0.525 311 H N 0.716 119.708 119.070 -0.130 0.000 2.292 311 H HA -0.240 4.133 4.556 -0.305 0.000 0.292 311 H C 0.944 176.024 175.328 -0.414 0.000 1.100 311 H CA 2.286 58.146 56.048 -0.313 0.000 1.238 311 H CB -0.089 29.389 29.762 -0.475 0.000 1.355 311 H HN 0.248 nan 8.280 nan 0.000 0.484 312 Y N -0.759 119.579 120.300 0.063 0.000 2.546 312 Y HA -0.026 4.341 4.550 -0.305 0.000 0.287 312 Y C 2.157 177.975 175.900 -0.138 0.000 1.158 312 Y CA 0.293 58.351 58.100 -0.070 0.000 1.307 312 Y CB 0.355 38.759 38.460 -0.093 0.000 1.036 312 Y HN 0.314 nan 8.280 nan 0.000 0.532 313 Q N -0.495 119.311 119.800 0.009 0.000 2.297 313 Q HA -0.091 4.067 4.340 -0.304 0.000 0.203 313 Q C 2.119 178.106 176.000 -0.022 0.000 0.931 313 Q CA 0.884 56.691 55.803 0.007 0.000 0.885 313 Q CB 0.117 28.884 28.738 0.048 0.000 0.991 313 Q HN 0.476 nan 8.270 nan 0.000 0.498 314 Q N -0.342 119.408 119.800 -0.083 0.000 2.259 314 Q HA 0.049 4.207 4.340 -0.304 0.000 0.201 314 Q C 0.081 175.999 176.000 -0.138 0.000 0.938 314 Q CA 0.119 55.867 55.803 -0.092 0.000 0.872 314 Q CB 0.541 29.216 28.738 -0.105 0.000 0.971 314 Q HN 0.013 nan 8.270 nan 0.000 0.494 315 R N 1.366 121.710 120.500 -0.260 0.000 2.531 315 R HA 0.227 4.384 4.340 -0.304 0.000 0.273 315 R C -0.472 175.737 176.300 -0.153 0.000 1.070 315 R CA 0.022 55.947 56.100 -0.291 0.000 1.112 315 R CB 0.805 30.741 30.300 -0.608 0.000 1.049 315 R HN 0.080 nan 8.270 nan 0.000 0.508 316 T N 3.455 117.954 114.554 -0.092 0.000 2.832 316 T HA 0.327 4.495 4.350 -0.304 0.000 0.296 316 T C 0.432 175.144 174.700 0.021 0.000 0.968 316 T CA -0.260 61.832 62.100 -0.014 0.000 1.107 316 T CB 0.376 69.240 68.868 -0.006 0.000 0.916 316 T HN 0.180 nan 8.240 nan 0.000 0.517 317 L N 3.081 124.360 121.223 0.094 0.000 2.325 317 L HA 0.490 4.648 4.340 -0.304 0.000 0.278 317 L C 0.405 177.451 176.870 0.292 0.000 1.023 317 L CA -0.832 54.125 54.840 0.195 0.000 0.811 317 L CB 1.695 43.812 42.059 0.097 0.000 1.249 317 L HN 0.556 nan 8.230 nan 0.000 0.431 318 T N 3.251 117.982 114.554 0.295 0.000 2.779 318 T HA 0.710 4.878 4.350 -0.304 0.000 0.280 318 T C -0.687 174.209 174.700 0.327 0.000 0.987 318 T CA -0.315 61.880 62.100 0.159 0.000 0.966 318 T CB 0.728 69.641 68.868 0.074 0.000 0.933 318 T HN 0.408 nan 8.240 nan 0.000 0.442 319 F N 0.083 120.120 119.950 0.145 0.000 2.686 319 F HA 0.858 5.198 4.527 -0.312 0.000 0.311 319 F C -0.772 175.057 175.800 0.048 0.000 1.128 319 F CA -1.910 56.156 58.000 0.110 0.000 0.946 319 F CB 0.695 39.777 39.000 0.137 0.000 1.336 319 F HN 0.588 nan 8.300 nan 0.000 0.457 320 A N 2.171 125.132 122.820 0.235 0.000 2.310 320 A HA 0.827 4.965 4.320 -0.304 0.000 0.299 320 A C -1.139 176.562 177.584 0.194 0.000 1.147 320 A CA -0.632 51.474 52.037 0.114 0.000 0.818 320 A CB 0.734 19.768 19.000 0.057 0.000 1.096 320 A HN 0.805 nan 8.150 nan 0.000 0.495 321 L N 1.526 122.812 121.223 0.105 0.000 2.354 321 L HA 0.498 4.655 4.340 -0.304 0.000 0.264 321 L C 0.140 177.037 176.870 0.045 0.000 1.008 321 L CA -0.862 54.044 54.840 0.109 0.000 0.819 321 L CB 2.146 44.277 42.059 0.119 0.000 1.339 321 L HN 0.825 nan 8.230 nan 0.000 0.420 322 R N 0.694 121.216 120.500 0.036 0.000 2.590 322 R HA 0.204 4.361 4.340 -0.304 0.000 0.274 322 R C 1.027 177.333 176.300 0.010 0.000 1.061 322 R CA 0.281 56.390 56.100 0.014 0.000 1.081 322 R CB 0.706 31.010 30.300 0.007 0.000 0.984 322 R HN 0.817 nan 8.270 nan 0.000 0.448 323 A N 2.512 125.333 122.820 0.002 0.000 1.986 323 A HA -0.212 3.926 4.320 -0.304 0.000 0.220 323 A C 1.337 178.921 177.584 -0.000 0.000 1.171 323 A CA 1.960 53.996 52.037 -0.002 0.000 0.640 323 A CB -0.397 18.601 19.000 -0.004 0.000 0.811 323 A HN 0.895 nan 8.150 nan 0.000 0.451 324 D N -0.611 119.791 120.400 0.002 0.000 2.328 324 D HA 0.001 4.459 4.640 -0.304 0.000 0.226 324 D C -0.218 176.088 176.300 0.009 0.000 1.066 324 D CA -0.125 53.878 54.000 0.004 0.000 0.861 324 D CB -0.363 40.440 40.800 0.004 0.000 0.912 324 D HN 0.246 nan 8.370 nan 0.000 0.521 325 D N 1.579 121.987 120.400 0.012 0.000 2.317 325 D HA 0.079 4.537 4.640 -0.304 0.000 0.252 325 D C -1.361 174.938 176.300 -0.002 0.000 1.174 325 D CA -1.949 52.065 54.000 0.023 0.000 0.866 325 D CB 2.054 42.879 40.800 0.040 0.000 1.127 325 D HN -0.069 nan 8.370 nan 0.000 0.467 326 P HA -0.139 nan 4.420 nan 0.000 0.222 326 P C 1.612 178.790 177.300 -0.204 0.000 1.147 326 P CA 0.192 63.255 63.100 -0.061 0.000 0.790 326 P CB 0.405 32.111 31.700 0.010 0.000 0.780 327 L N -0.466 120.592 121.223 -0.275 0.000 2.131 327 L HA -0.116 4.042 4.340 -0.304 0.000 0.210 327 L C 2.263 179.070 176.870 -0.106 0.000 1.092 327 L CA 1.472 56.124 54.840 -0.313 0.000 0.759 327 L CB -1.625 40.351 42.059 -0.138 0.000 0.903 327 L HN -0.133 nan 8.230 nan 0.000 0.435 328 L N -0.104 121.091 121.223 -0.047 0.000 2.017 328 L HA -0.227 3.930 4.340 -0.304 0.000 0.208 328 L C 2.591 179.436 176.870 -0.042 0.000 1.073 328 L CA 2.188 57.013 54.840 -0.025 0.000 0.745 328 L CB -0.856 41.196 42.059 -0.012 0.000 0.894 328 L HN 0.407 nan 8.230 nan 0.000 0.432 329 K N -0.619 119.751 120.400 -0.050 0.000 2.026 329 K HA -0.177 3.961 4.320 -0.304 0.000 0.208 329 K C 2.132 178.701 176.600 -0.052 0.000 1.048 329 K CA 1.839 58.098 56.287 -0.046 0.000 0.929 329 K CB -0.290 32.185 32.500 -0.041 0.000 0.713 329 K HN 0.415 nan 8.250 nan 0.000 0.439 330 L N 0.998 122.173 121.223 -0.080 0.000 2.042 330 L HA -0.224 3.934 4.340 -0.304 0.000 0.210 330 L C 2.498 179.341 176.870 -0.045 0.000 1.076 330 L CA 1.185 55.979 54.840 -0.075 0.000 0.749 330 L CB -0.406 41.573 42.059 -0.133 0.000 0.893 330 L HN 0.269 nan 8.230 nan 0.000 0.432 331 L N -1.057 120.144 121.223 -0.037 0.000 2.044 331 L HA -0.202 3.955 4.340 -0.304 0.000 0.205 331 L C 2.692 179.549 176.870 -0.022 0.000 1.075 331 L CA 1.148 55.981 54.840 -0.012 0.000 0.747 331 L CB -0.465 41.596 42.059 0.003 0.000 0.903 331 L HN 0.295 nan 8.230 nan 0.000 0.435 332 Q N -0.012 119.769 119.800 -0.031 0.000 2.096 332 Q HA -0.263 3.895 4.340 -0.304 0.000 0.204 332 Q C 2.118 178.105 176.000 -0.023 0.000 0.982 332 Q CA 1.791 57.575 55.803 -0.030 0.000 0.850 332 Q CB -0.110 28.609 28.738 -0.032 0.000 0.901 332 Q HN 0.502 nan 8.270 nan 0.000 0.422 333 E N 0.349 120.536 120.200 -0.023 0.000 2.085 333 E HA -0.132 4.036 4.350 -0.304 0.000 0.194 333 E C 0.474 177.066 176.600 -0.013 0.000 0.994 333 E CA 0.780 57.169 56.400 -0.018 0.000 0.801 333 E CB 0.003 29.691 29.700 -0.019 0.000 0.743 333 E HN 0.292 nan 8.360 nan 0.000 0.453 334 A N 0.000 122.813 122.820 -0.012 0.000 2.254 334 A HA 0.000 4.138 4.320 -0.304 0.000 0.244 334 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 334 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486