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 3e45_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFIKPIYQDI NSILIGQKVK RXXXXXXXGH AAGEPFEKLV YKFLKENLSD DATA SEQUENCE LTFKQYEYLN DLFMKNPAII GHEARYKLFN SPTLLFLLSR GKAATENWSI DATA SEQUENCE ENLFEEKQND TADILLVKDQ FYELLDVKTR NISKSAFAPN IISAYKLAQT DATA SEQUENCE CAKMIDNKEF DLFDINYLEV DWELNGEDLV CVSTSFAELF KSEPSELYIN DATA SEQUENCE WAAAMQIQFH VRDLDQGFNG TREEWAKSYL KHFVTQAEQR AISMIDKFVK DATA SEQUENCE PFKKYI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.421 174.600 -0.299 0.000 1.055 2 S CA 0.000 58.054 58.200 -0.244 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 F N 3.103 123.076 119.950 0.039 0.000 2.558 3 F HA 0.341 4.868 4.527 -0.000 0.000 0.298 3 F C 1.777 177.564 175.800 -0.021 0.000 1.119 3 F CA 0.335 58.338 58.000 0.006 0.000 1.451 3 F CB -0.203 38.812 39.000 0.024 0.000 1.091 3 F HN 0.517 nan 8.300 nan 0.000 0.563 4 I N -0.946 119.672 120.570 0.081 0.000 2.429 4 I HA -0.206 3.964 4.170 -0.000 0.000 0.247 4 I C 2.603 178.592 176.117 -0.214 0.000 1.099 4 I CA 0.504 61.768 61.300 -0.060 0.000 1.422 4 I CB -0.352 37.571 38.000 -0.130 0.000 1.112 4 I HN -0.123 nan 8.210 nan 0.000 0.430 5 K N 1.284 121.468 120.400 -0.360 0.000 2.077 5 K HA -0.184 4.136 4.320 -0.000 0.000 0.213 5 K C -0.648 175.886 176.600 -0.110 0.000 1.051 5 K CA 1.997 58.078 56.287 -0.343 0.000 0.929 5 K CB -1.736 30.663 32.500 -0.168 0.000 0.715 5 K HN 0.268 nan 8.250 nan 0.000 0.451 6 P HA -0.031 nan 4.420 nan 0.000 0.226 6 P C 0.934 178.245 177.300 0.019 0.000 1.146 6 P CA 1.182 64.280 63.100 -0.005 0.000 0.773 6 P CB -0.236 31.467 31.700 0.005 0.000 0.772 7 I N -7.628 112.954 120.570 0.019 0.000 3.947 7 I HA 0.259 4.429 4.170 -0.000 0.000 0.327 7 I C 1.536 177.665 176.117 0.019 0.000 1.519 7 I CA -0.604 60.722 61.300 0.044 0.000 1.122 7 I CB -0.411 37.644 38.000 0.092 0.000 1.146 7 I HN -0.259 nan 8.210 nan 0.000 0.442 8 Y N 2.900 123.130 120.300 -0.116 0.000 2.139 8 Y HA -0.357 4.193 4.550 -0.000 0.000 0.282 8 Y C 2.238 178.086 175.900 -0.087 0.000 1.179 8 Y CA 2.568 60.588 58.100 -0.133 0.000 1.161 8 Y CB -0.165 38.217 38.460 -0.129 0.000 0.970 8 Y HN 0.389 nan 8.280 nan 0.000 0.511 9 Q N 0.315 120.067 119.800 -0.080 0.000 2.079 9 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 9 Q C 1.680 177.572 176.000 -0.180 0.000 0.974 9 Q CA 1.977 57.699 55.803 -0.135 0.000 0.840 9 Q CB -0.543 28.194 28.738 -0.002 0.000 0.898 9 Q HN 0.565 nan 8.270 nan 0.000 0.430 10 D N 0.724 121.063 120.400 -0.102 0.000 2.087 10 D HA -0.162 4.478 4.640 -0.000 0.000 0.192 10 D C 1.734 177.846 176.300 -0.313 0.000 0.993 10 D CA 1.322 55.282 54.000 -0.066 0.000 0.828 10 D CB -0.260 40.628 40.800 0.147 0.000 0.968 10 D HN 0.144 nan 8.370 nan 0.000 0.448 11 I N 0.754 121.041 120.570 -0.472 0.000 2.113 11 I HA -0.354 3.816 4.170 -0.000 0.000 0.242 11 I C 2.286 178.049 176.117 -0.590 0.000 1.064 11 I CA 1.336 62.180 61.300 -0.759 0.000 1.320 11 I CB -0.392 37.314 38.000 -0.489 0.000 1.028 11 I HN 0.133 nan 8.210 nan 0.000 0.406 12 N N -0.044 118.308 118.700 -0.579 0.000 2.188 12 N HA -0.152 4.587 4.740 -0.000 0.000 0.184 12 N C 1.960 177.296 175.510 -0.291 0.000 1.018 12 N CA 1.188 53.946 53.050 -0.486 0.000 0.858 12 N CB 0.164 38.258 38.487 -0.656 0.000 0.989 12 N HN 0.210 nan 8.380 nan 0.000 0.426 13 S N 0.895 116.446 115.700 -0.249 0.000 2.368 13 S HA -0.132 4.337 4.470 -0.000 0.000 0.225 13 S C 1.853 176.378 174.600 -0.126 0.000 1.030 13 S CA 1.154 59.266 58.200 -0.145 0.000 0.999 13 S CB -0.213 62.928 63.200 -0.098 0.000 0.844 13 S HN 0.522 nan 8.310 nan 0.000 0.459 14 I N -1.129 119.333 120.570 -0.181 0.000 3.428 14 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 14 I C 1.459 177.512 176.117 -0.107 0.000 1.287 14 I CA 0.993 62.221 61.300 -0.119 0.000 1.396 14 I CB -0.155 37.785 38.000 -0.101 0.000 1.062 14 I HN 0.135 nan 8.210 nan 0.000 0.471 15 L N 0.186 121.318 121.223 -0.152 0.000 2.262 15 L HA 0.320 4.660 4.340 -0.000 0.000 0.197 15 L C 1.127 177.965 176.870 -0.055 0.000 1.073 15 L CA 0.060 54.844 54.840 -0.093 0.000 0.800 15 L CB 0.052 42.023 42.059 -0.145 0.000 0.987 15 L HN 0.037 nan 8.230 nan 0.000 0.470 16 I N 1.395 121.916 120.570 -0.081 0.000 2.907 16 I HA -0.074 4.096 4.170 -0.000 0.000 0.285 16 I C 1.132 177.244 176.117 -0.009 0.000 1.189 16 I CA 1.059 62.329 61.300 -0.050 0.000 1.376 16 I CB -0.941 37.025 38.000 -0.056 0.000 1.420 16 I HN 0.494 nan 8.210 nan 0.000 0.544 17 G N 3.507 112.322 108.800 0.025 0.000 2.680 17 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.222 17 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.222 17 G C 0.552 175.520 174.900 0.113 0.000 1.460 17 G CA 0.580 45.715 45.100 0.058 0.000 1.275 17 G HN 0.873 nan 8.290 nan 0.000 0.506 18 Q N -1.407 118.454 119.800 0.103 0.000 1.836 18 Q HA 0.146 4.486 4.340 -0.000 0.000 0.168 18 Q C 2.027 178.108 176.000 0.136 0.000 2.890 18 Q CA 4.827 60.713 55.803 0.138 0.000 0.408 18 Q CB -2.511 26.355 28.738 0.213 0.000 0.412 18 Q HN 3.274 nan 8.270 nan 0.000 0.427 19 K N -2.107 118.412 120.400 0.198 0.000 5.934 19 K HA 0.463 4.783 4.320 -0.000 0.000 0.500 19 K C 0.883 177.484 176.600 0.002 0.000 1.231 19 K CA 1.573 57.934 56.287 0.124 0.000 1.388 19 K CB -2.902 29.645 32.500 0.077 0.000 1.841 19 K HN 2.397 nan 8.250 nan 0.000 0.357 20 V N -0.025 119.807 119.914 -0.137 0.000 2.953 20 V HA 0.896 5.016 4.120 -0.000 0.000 0.304 20 V C 0.932 176.914 176.094 -0.187 0.000 1.073 20 V CA 0.048 62.173 62.300 -0.291 0.000 1.064 20 V CB 0.987 32.405 31.823 -0.675 0.000 1.047 20 V HN 1.760 nan 8.190 nan 0.000 0.478 21 K N 2.942 123.246 120.400 -0.160 0.000 2.172 21 K HA 0.805 5.125 4.320 -0.000 0.000 0.276 21 K C 0.609 177.137 176.600 -0.120 0.000 1.013 21 K CA 0.140 56.364 56.287 -0.104 0.000 0.913 21 K CB 0.263 32.720 32.500 -0.073 0.000 1.055 21 K HN 2.055 nan 8.250 nan 0.000 0.461 31 H N -1.259 117.815 119.070 0.007 0.000 2.562 31 H HA 0.900 5.456 4.556 -0.000 0.000 0.249 31 H C 0.556 175.888 175.328 0.008 0.000 1.195 31 H CA 0.804 56.856 56.048 0.006 0.000 0.938 31 H CB 0.293 30.055 29.762 0.000 0.000 1.891 31 H HN 1.383 nan 8.280 nan 0.000 0.595 32 A N 0.228 123.054 122.820 0.011 0.000 2.269 32 A HA 0.845 5.165 4.320 -0.000 0.000 0.319 32 A C 1.875 179.476 177.584 0.030 0.000 1.110 32 A CA 0.172 52.216 52.037 0.012 0.000 0.847 32 A CB 0.204 19.203 19.000 -0.000 0.000 1.161 32 A HN 1.117 nan 8.150 nan 0.000 0.497 33 A N 0.112 122.955 122.820 0.039 0.000 1.825 33 A HA 0.399 4.719 4.320 -0.000 0.000 0.214 33 A C 1.708 179.356 177.584 0.105 0.000 1.206 33 A CA 2.338 54.425 52.037 0.083 0.000 0.609 33 A CB -0.848 18.214 19.000 0.104 0.000 0.851 33 A HN 2.467 nan 8.150 nan 0.000 0.445 34 G N -3.603 105.215 108.800 0.031 0.000 2.738 34 G HA2 0.358 4.318 3.960 -0.000 0.000 0.195 34 G HA3 0.358 4.318 3.960 -0.000 0.000 0.195 34 G C 0.120 174.840 174.900 -0.301 0.000 1.001 34 G CA 0.945 46.019 45.100 -0.043 0.000 0.759 34 G HN 1.359 nan 8.290 nan 0.000 0.494 35 E N 0.150 120.240 120.200 -0.183 0.000 2.176 35 E HA 0.840 5.190 4.350 -0.000 0.000 0.267 35 E C -1.405 175.101 176.600 -0.157 0.000 0.893 35 E CA -0.481 55.758 56.400 -0.269 0.000 0.761 35 E CB 1.407 31.123 29.700 0.027 0.000 1.133 35 E HN 0.698 nan 8.360 nan 0.000 0.409 36 P HA 0.316 nan 4.420 nan 0.000 0.255 36 P C 1.138 178.318 177.300 -0.200 0.000 1.248 36 P CA 0.480 63.438 63.100 -0.236 0.000 0.807 36 P CB -0.520 30.996 31.700 -0.307 0.000 1.150 37 F N 0.093 120.010 119.950 -0.054 0.000 2.202 37 F HA -0.142 4.385 4.527 -0.000 0.000 0.301 37 F C 2.509 178.338 175.800 0.048 0.000 1.082 37 F CA 1.613 59.612 58.000 -0.002 0.000 1.313 37 F CB -0.347 38.660 39.000 0.013 0.000 1.024 37 F HN 0.101 nan 8.300 nan 0.000 0.495 38 E N 1.658 121.990 120.200 0.221 0.000 2.070 38 E HA -0.311 4.039 4.350 -0.000 0.000 0.197 38 E C 2.459 179.162 176.600 0.173 0.000 1.004 38 E CA 2.244 58.752 56.400 0.180 0.000 0.805 38 E CB -0.170 29.609 29.700 0.133 0.000 0.744 38 E HN 0.391 nan 8.360 nan 0.000 0.451 39 K N 0.972 121.445 120.400 0.122 0.000 2.032 39 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 39 K C 2.326 179.039 176.600 0.189 0.000 1.048 39 K CA 1.567 57.937 56.287 0.138 0.000 0.927 39 K CB -1.134 31.404 32.500 0.064 0.000 0.712 39 K HN 0.132 nan 8.250 nan 0.000 0.441 40 L N 0.819 122.132 121.223 0.151 0.000 2.083 40 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 40 L C 2.568 179.554 176.870 0.194 0.000 1.083 40 L CA 1.267 56.205 54.840 0.162 0.000 0.752 40 L CB -0.411 41.758 42.059 0.184 0.000 0.899 40 L HN 0.262 nan 8.230 nan 0.000 0.433 41 V N -1.387 118.652 119.914 0.208 0.000 2.237 41 V HA -0.362 3.758 4.120 -0.000 0.000 0.245 41 V C 2.252 178.490 176.094 0.240 0.000 1.046 41 V CA 2.046 64.465 62.300 0.199 0.000 1.007 41 V CB -0.943 30.994 31.823 0.189 0.000 0.638 41 V HN 0.521 nan 8.190 nan 0.000 0.445 42 Y N 1.952 122.326 120.300 0.123 0.000 2.081 42 Y HA -0.363 4.187 4.550 -0.000 0.000 0.280 42 Y C 2.572 178.520 175.900 0.081 0.000 1.163 42 Y CA 3.318 61.471 58.100 0.089 0.000 1.135 42 Y CB -0.586 37.912 38.460 0.064 0.000 0.970 42 Y HN 0.190 nan 8.280 nan 0.000 0.498 43 K N 0.353 120.789 120.400 0.060 0.000 2.074 43 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 43 K C 1.996 178.546 176.600 -0.083 0.000 1.048 43 K CA 1.881 58.138 56.287 -0.050 0.000 0.926 43 K CB -1.975 30.576 32.500 0.084 0.000 0.713 43 K HN 0.658 nan 8.250 nan 0.000 0.444 44 F N 1.041 120.933 119.950 -0.097 0.000 2.051 44 F HA -0.049 4.478 4.527 -0.000 0.000 0.296 44 F C 2.140 177.855 175.800 -0.141 0.000 1.122 44 F CA 1.801 59.747 58.000 -0.091 0.000 1.201 44 F CB -0.156 38.819 39.000 -0.042 0.000 0.978 44 F HN 0.093 nan 8.300 nan 0.000 0.472 45 L N 0.143 121.389 121.223 0.040 0.000 2.079 45 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 45 L C 2.408 179.080 176.870 -0.330 0.000 1.081 45 L CA 1.491 56.265 54.840 -0.110 0.000 0.752 45 L CB -0.759 41.320 42.059 0.033 0.000 0.896 45 L HN 0.125 nan 8.230 nan 0.000 0.433 46 K N 0.582 120.697 120.400 -0.476 0.000 2.057 46 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 46 K C 1.939 178.305 176.600 -0.389 0.000 1.050 46 K CA 1.317 57.279 56.287 -0.542 0.000 0.935 46 K CB -0.084 31.902 32.500 -0.857 0.000 0.715 46 K HN 0.097 nan 8.250 nan 0.000 0.439 47 E N 0.339 120.316 120.200 -0.372 0.000 2.033 47 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 47 E C 1.555 177.946 176.600 -0.349 0.000 1.011 47 E CA 1.954 58.162 56.400 -0.321 0.000 0.815 47 E CB -0.076 29.429 29.700 -0.326 0.000 0.755 47 E HN 0.349 nan 8.360 nan 0.000 0.451 48 N N -0.568 117.838 118.700 -0.491 0.000 2.305 48 N HA -0.008 4.731 4.740 -0.000 0.000 0.179 48 N C 0.472 175.804 175.510 -0.296 0.000 1.019 48 N CA 0.569 53.363 53.050 -0.427 0.000 0.869 48 N CB 0.243 38.353 38.487 -0.629 0.000 1.000 48 N HN 0.176 nan 8.380 nan 0.000 0.431 49 L N 1.593 122.640 121.223 -0.294 0.000 3.048 49 L HA 0.281 4.621 4.340 -0.000 0.000 0.234 49 L C 1.708 178.416 176.870 -0.270 0.000 1.318 49 L CA -0.221 54.479 54.840 -0.233 0.000 1.109 49 L CB -0.100 41.847 42.059 -0.186 0.000 1.480 49 L HN 0.138 nan 8.230 nan 0.000 0.495 50 S N -0.058 115.489 115.700 -0.255 0.000 2.419 50 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 50 S C 1.617 176.050 174.600 -0.277 0.000 1.016 50 S CA 1.505 59.545 58.200 -0.267 0.000 0.974 50 S CB -0.019 63.061 63.200 -0.200 0.000 0.786 50 S HN 0.382 nan 8.310 nan 0.000 0.492 51 D N 0.394 120.658 120.400 -0.226 0.000 2.277 51 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 51 D C 1.441 177.595 176.300 -0.242 0.000 0.962 51 D CA 0.390 54.281 54.000 -0.182 0.000 0.865 51 D CB 0.151 40.880 40.800 -0.118 0.000 0.939 51 D HN 0.484 nan 8.370 nan 0.000 0.510 52 L N -0.356 120.661 121.223 -0.343 0.000 2.616 52 L HA 0.158 4.498 4.340 -0.000 0.000 0.229 52 L C 0.146 176.707 176.870 -0.514 0.000 1.110 52 L CA 0.454 55.081 54.840 -0.355 0.000 0.884 52 L CB 0.454 42.287 42.059 -0.376 0.000 1.115 52 L HN -0.183 nan 8.230 nan 0.000 0.481 53 T N 0.747 114.801 114.554 -0.832 0.000 2.807 53 T HA 0.664 5.013 4.350 -0.000 0.000 0.279 53 T C -0.739 173.375 174.700 -0.976 0.000 0.993 53 T CA -0.169 61.531 62.100 -0.667 0.000 0.970 53 T CB 1.470 70.116 68.868 -0.370 0.000 0.950 53 T HN -0.121 nan 8.240 nan 0.000 0.441 54 F N 0.435 120.473 119.950 0.147 0.000 2.654 54 F HA 0.498 5.025 4.527 -0.000 0.000 0.308 54 F C -0.002 175.842 175.800 0.074 0.000 1.108 54 F CA -1.706 56.398 58.000 0.173 0.000 0.957 54 F CB 1.252 40.314 39.000 0.105 0.000 1.309 54 F HN 0.067 nan 8.300 nan 0.000 0.446 55 K N 1.134 121.536 120.400 0.003 0.000 2.276 55 K HA 0.056 4.376 4.320 -0.000 0.000 0.259 55 K C 0.849 177.335 176.600 -0.191 0.000 1.001 55 K CA -0.103 56.005 56.287 -0.299 0.000 0.927 55 K CB 0.932 32.955 32.500 -0.796 0.000 0.969 55 K HN 0.877 nan 8.250 nan 0.000 0.490 56 Q N 1.288 121.023 119.800 -0.109 0.000 2.030 56 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 56 Q C 2.028 178.023 176.000 -0.007 0.000 0.986 56 Q CA 2.122 57.912 55.803 -0.022 0.000 0.843 56 Q CB -0.239 28.495 28.738 -0.007 0.000 0.904 56 Q HN 0.686 nan 8.270 nan 0.000 0.420 57 Y N -0.158 120.164 120.300 0.037 0.000 2.207 57 Y HA -0.196 4.354 4.550 -0.000 0.000 0.287 57 Y C 1.956 177.931 175.900 0.125 0.000 1.156 57 Y CA 1.500 59.641 58.100 0.069 0.000 1.182 57 Y CB -0.729 37.786 38.460 0.092 0.000 0.979 57 Y HN 0.207 nan 8.280 nan 0.000 0.521 58 E N -0.051 119.874 120.200 -0.459 0.000 2.077 58 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 58 E C 2.090 178.660 176.600 -0.051 0.000 0.989 58 E CA 1.384 57.692 56.400 -0.154 0.000 0.800 58 E CB -0.594 28.984 29.700 -0.204 0.000 0.746 58 E HN 0.679 nan 8.360 nan 0.000 0.452 59 Y N 1.455 121.610 120.300 -0.242 0.000 2.165 59 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 59 Y C 2.015 177.659 175.900 -0.426 0.000 1.155 59 Y CA 1.822 59.616 58.100 -0.509 0.000 1.164 59 Y CB -0.262 37.903 38.460 -0.491 0.000 0.978 59 Y HN 0.031 nan 8.280 nan 0.000 0.513 60 L N 0.040 121.054 121.223 -0.349 0.000 2.056 60 L HA -0.244 4.096 4.340 -0.000 0.000 0.207 60 L C 2.245 178.684 176.870 -0.719 0.000 1.078 60 L CA 1.268 55.734 54.840 -0.623 0.000 0.749 60 L CB -0.718 41.142 42.059 -0.331 0.000 0.901 60 L HN 0.272 nan 8.230 nan 0.000 0.433 61 N N 0.348 118.940 118.700 -0.180 0.000 2.043 61 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 61 N C 1.479 176.924 175.510 -0.108 0.000 1.037 61 N CA 1.692 54.767 53.050 0.042 0.000 0.851 61 N CB -0.466 38.207 38.487 0.310 0.000 1.027 61 N HN 0.293 nan 8.380 nan 0.000 0.422 62 D N 0.708 120.993 120.400 -0.192 0.000 2.123 62 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 62 D C 2.009 178.113 176.300 -0.327 0.000 0.992 62 D CA 0.345 54.222 54.000 -0.204 0.000 0.833 62 D CB -0.416 40.247 40.800 -0.228 0.000 0.954 62 D HN 0.081 nan 8.370 nan 0.000 0.455 63 L N -0.053 120.803 121.223 -0.612 0.000 2.013 63 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 63 L C 1.819 178.547 176.870 -0.237 0.000 1.073 63 L CA 1.733 56.230 54.840 -0.573 0.000 0.753 63 L CB -0.616 40.896 42.059 -0.913 0.000 0.890 63 L HN -0.037 nan 8.230 nan 0.000 0.432 64 F N -0.941 118.651 119.950 -0.596 0.000 2.234 64 F HA -0.036 4.490 4.527 -0.000 0.000 0.296 64 F C 2.426 177.974 175.800 -0.420 0.000 1.089 64 F CA 0.892 58.404 58.000 -0.814 0.000 1.343 64 F CB -1.159 36.656 39.000 -1.976 0.000 1.040 64 F HN 0.114 nan 8.300 nan 0.000 0.498 65 M N 0.539 120.171 119.600 0.053 0.000 2.149 65 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 65 M C 2.307 178.662 176.300 0.092 0.000 1.064 65 M CA 2.306 57.740 55.300 0.224 0.000 1.102 65 M CB -0.754 31.965 32.600 0.198 0.000 1.369 65 M HN 0.106 nan 8.290 nan 0.000 0.408 66 K N 0.534 120.938 120.400 0.008 0.000 2.525 66 K HA 0.031 4.351 4.320 -0.000 0.000 0.192 66 K C 0.091 176.684 176.600 -0.011 0.000 1.029 66 K CA 1.016 57.297 56.287 -0.010 0.000 1.029 66 K CB -1.034 31.436 32.500 -0.049 0.000 0.814 66 K HN 0.617 nan 8.250 nan 0.000 0.503 67 N N -0.259 118.437 118.700 -0.008 0.000 2.687 67 N HA 0.174 4.914 4.740 -0.000 0.000 0.275 67 N C -2.522 172.984 175.510 -0.006 0.000 1.789 67 N CA -1.114 51.925 53.050 -0.019 0.000 0.806 67 N CB 1.922 40.379 38.487 -0.050 0.000 1.256 67 N HN 0.002 nan 8.380 nan 0.000 0.500 68 P HA -0.129 nan 4.420 nan 0.000 0.222 68 P C 1.204 178.518 177.300 0.023 0.000 1.147 68 P CA 0.724 63.863 63.100 0.065 0.000 0.790 68 P CB 0.333 32.070 31.700 0.062 0.000 0.780 69 A N -0.851 121.969 122.820 -0.000 0.000 2.024 69 A HA -0.112 4.207 4.320 -0.000 0.000 0.220 69 A C 1.077 178.640 177.584 -0.033 0.000 1.164 69 A CA 1.056 53.084 52.037 -0.014 0.000 0.643 69 A CB -1.197 17.793 19.000 -0.016 0.000 0.806 69 A HN 0.111 nan 8.150 nan 0.000 0.451 70 I N 0.612 121.149 120.570 -0.056 0.000 2.291 70 I HA 0.330 4.499 4.170 -0.000 0.000 0.292 70 I C -0.590 175.450 176.117 -0.128 0.000 1.064 70 I CA -0.443 60.797 61.300 -0.100 0.000 1.269 70 I CB 0.660 38.579 38.000 -0.136 0.000 1.418 70 I HN 0.052 nan 8.210 nan 0.000 0.485 71 I N 4.790 125.297 120.570 -0.104 0.000 2.648 71 I HA 0.836 5.006 4.170 -0.000 0.000 0.304 71 I C 0.542 176.577 176.117 -0.138 0.000 1.009 71 I CA -0.466 60.778 61.300 -0.094 0.000 1.114 71 I CB 1.561 39.533 38.000 -0.046 0.000 1.293 71 I HN 0.685 nan 8.210 nan 0.000 0.449 72 G N 2.800 111.519 108.800 -0.134 0.000 2.716 72 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 72 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 72 G C 0.213 174.946 174.900 -0.280 0.000 1.337 72 G CA 0.234 45.224 45.100 -0.184 0.000 0.829 72 G HN 1.118 nan 8.290 nan 0.000 0.599 73 H N -0.807 118.109 119.070 -0.257 0.000 2.261 73 H HA 0.061 4.617 4.556 -0.000 0.000 0.301 73 H C 2.190 177.186 175.328 -0.554 0.000 1.067 73 H CA 1.724 57.464 56.048 -0.514 0.000 1.297 73 H CB -0.390 29.024 29.762 -0.579 0.000 1.377 73 H HN 0.672 nan 8.280 nan 0.000 0.492 74 E N 0.739 120.613 120.200 -0.544 0.000 2.136 74 E HA -0.308 4.042 4.350 -0.000 0.000 0.202 74 E C 2.403 178.967 176.600 -0.060 0.000 1.019 74 E CA 1.300 57.615 56.400 -0.143 0.000 0.819 74 E CB -0.271 29.326 29.700 -0.172 0.000 0.739 74 E HN 0.698 nan 8.360 nan 0.000 0.458 75 A N 0.953 123.680 122.820 -0.155 0.000 1.935 75 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 75 A C 2.040 179.585 177.584 -0.065 0.000 1.178 75 A CA 0.742 52.726 52.037 -0.088 0.000 0.640 75 A CB -0.166 18.761 19.000 -0.121 0.000 0.825 75 A HN 0.033 nan 8.150 nan 0.000 0.447 76 R N -1.668 118.730 120.500 -0.171 0.000 2.189 76 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 76 R C 1.508 177.956 176.300 0.247 0.000 1.092 76 R CA 0.979 56.950 56.100 -0.215 0.000 0.989 76 R CB -0.252 29.616 30.300 -0.720 0.000 0.876 76 R HN 0.584 nan 8.270 nan 0.000 0.457 77 Y N 0.436 120.837 120.300 0.168 0.000 2.373 77 Y HA -0.110 4.440 4.550 -0.000 0.000 0.293 77 Y C 2.141 178.189 175.900 0.247 0.000 1.129 77 Y CA 0.605 58.853 58.100 0.247 0.000 1.226 77 Y CB -0.073 38.455 38.460 0.112 0.000 1.000 77 Y HN -0.181 nan 8.280 nan 0.000 0.549 78 K N 0.199 120.778 120.400 0.298 0.000 2.486 78 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 78 K C 1.930 178.641 176.600 0.184 0.000 1.033 78 K CA 0.289 56.691 56.287 0.191 0.000 1.004 78 K CB -0.656 31.905 32.500 0.102 0.000 0.798 78 K HN 0.402 nan 8.250 nan 0.000 0.495 79 L N -0.995 120.366 121.223 0.229 0.000 2.395 79 L HA 0.150 4.489 4.340 -0.000 0.000 0.218 79 L C 1.654 178.561 176.870 0.062 0.000 1.130 79 L CA 0.816 55.721 54.840 0.108 0.000 0.826 79 L CB -0.321 41.776 42.059 0.062 0.000 0.941 79 L HN 0.186 nan 8.230 nan 0.000 0.451 80 F N -0.282 119.724 119.950 0.093 0.000 2.234 80 F HA 0.008 4.535 4.527 -0.000 0.000 0.296 80 F C 1.256 177.073 175.800 0.027 0.000 1.089 80 F CA 0.235 58.265 58.000 0.050 0.000 1.343 80 F CB -0.176 38.827 39.000 0.005 0.000 1.040 80 F HN 0.097 nan 8.300 nan 0.000 0.498 81 N N 0.705 119.534 118.700 0.217 0.000 2.740 81 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 81 N C -0.431 175.134 175.510 0.091 0.000 1.062 81 N CA 1.081 54.205 53.050 0.123 0.000 0.704 81 N CB -1.397 37.149 38.487 0.098 0.000 0.968 81 N HN 0.220 nan 8.380 nan 0.000 0.547 82 S N -1.668 114.081 115.700 0.081 0.000 2.428 82 S HA 0.404 4.874 4.470 -0.000 0.000 0.269 82 S C -2.303 172.264 174.600 -0.054 0.000 1.026 82 S CA -0.833 57.373 58.200 0.009 0.000 1.019 82 S CB 1.403 64.599 63.200 -0.007 0.000 1.191 82 S HN -0.187 nan 8.310 nan 0.000 0.429 83 P HA -0.062 nan 4.420 nan 0.000 0.216 83 P C 1.426 178.648 177.300 -0.129 0.000 1.150 83 P CA 1.493 64.524 63.100 -0.116 0.000 0.837 83 P CB 0.031 31.670 31.700 -0.101 0.000 0.786 84 T N -0.572 113.921 114.554 -0.103 0.000 2.770 84 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 84 T C 1.789 176.380 174.700 -0.182 0.000 1.039 84 T CA 0.924 62.975 62.100 -0.082 0.000 1.142 84 T CB -0.808 68.063 68.868 0.005 0.000 0.868 84 T HN 0.047 nan 8.240 nan 0.000 0.435 85 L N 0.656 121.724 121.223 -0.258 0.000 2.109 85 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 85 L C 2.484 179.150 176.870 -0.340 0.000 1.086 85 L CA 0.660 55.280 54.840 -0.367 0.000 0.760 85 L CB -0.472 41.354 42.059 -0.388 0.000 0.910 85 L HN 0.256 nan 8.230 nan 0.000 0.437 86 L N -0.714 120.265 121.223 -0.408 0.000 2.021 86 L HA -0.331 4.009 4.340 -0.000 0.000 0.215 86 L C 2.604 179.137 176.870 -0.562 0.000 1.074 86 L CA 1.916 56.258 54.840 -0.829 0.000 0.760 86 L CB -0.355 41.332 42.059 -0.621 0.000 0.889 86 L HN 0.235 nan 8.230 nan 0.000 0.433 87 F N 0.246 119.917 119.950 -0.463 0.000 2.171 87 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 87 F C 2.103 177.704 175.800 -0.331 0.000 1.090 87 F CA 1.618 59.400 58.000 -0.364 0.000 1.293 87 F CB -0.186 38.647 39.000 -0.280 0.000 1.013 87 F HN -0.009 nan 8.300 nan 0.000 0.486 88 L N -0.906 120.046 121.223 -0.451 0.000 2.249 88 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 88 L C 1.772 178.402 176.870 -0.400 0.000 1.090 88 L CA 0.708 55.245 54.840 -0.505 0.000 0.802 88 L CB -0.214 41.572 42.059 -0.455 0.000 0.947 88 L HN 0.148 nan 8.230 nan 0.000 0.453 89 L N -1.668 119.360 121.223 -0.324 0.000 2.701 89 L HA 0.175 4.515 4.340 -0.000 0.000 0.238 89 L C 1.014 177.816 176.870 -0.112 0.000 1.106 89 L CA -0.190 54.551 54.840 -0.164 0.000 0.898 89 L CB 0.403 42.447 42.059 -0.026 0.000 1.188 89 L HN 0.121 nan 8.230 nan 0.000 0.508 90 S N 0.088 115.634 115.700 -0.256 0.000 2.616 90 S HA 0.525 4.995 4.470 -0.000 0.000 0.277 90 S C 0.200 174.689 174.600 -0.185 0.000 1.234 90 S CA -0.901 57.186 58.200 -0.190 0.000 1.028 90 S CB 1.704 64.628 63.200 -0.461 0.000 0.988 90 S HN 0.034 nan 8.310 nan 0.000 0.522 91 R N 0.813 121.223 120.500 -0.150 0.000 2.546 91 R HA 0.478 4.818 4.340 -0.000 0.000 0.266 91 R C 1.132 177.467 176.300 0.058 0.000 1.086 91 R CA -0.189 55.829 56.100 -0.137 0.000 1.160 91 R CB -0.088 30.006 30.300 -0.343 0.000 1.138 91 R HN 0.927 nan 8.270 nan 0.000 0.567 92 G N 0.621 109.454 108.800 0.055 0.000 2.690 92 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.239 92 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.239 92 G C 0.670 175.662 174.900 0.153 0.000 1.233 92 G CA -0.297 44.859 45.100 0.094 0.000 0.847 92 G HN 0.455 nan 8.290 nan 0.000 0.588 93 K N 0.937 121.382 120.400 0.075 0.000 2.044 93 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 93 K C 2.895 179.394 176.600 -0.168 0.000 1.049 93 K CA 1.564 57.736 56.287 -0.191 0.000 0.927 93 K CB -0.248 31.967 32.500 -0.475 0.000 0.713 93 K HN 0.459 nan 8.250 nan 0.000 0.443 94 A N 1.685 124.469 122.820 -0.059 0.000 1.877 94 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 94 A C 2.450 180.103 177.584 0.116 0.000 1.186 94 A CA 1.915 53.964 52.037 0.020 0.000 0.620 94 A CB -0.790 18.225 19.000 0.026 0.000 0.822 94 A HN 0.351 nan 8.150 nan 0.000 0.443 95 A N -0.994 121.932 122.820 0.178 0.000 1.902 95 A HA -0.092 4.227 4.320 -0.000 0.000 0.217 95 A C 2.299 180.171 177.584 0.481 0.000 1.181 95 A CA 2.342 54.572 52.037 0.322 0.000 0.623 95 A CB -1.305 17.923 19.000 0.381 0.000 0.818 95 A HN 0.449 nan 8.150 nan 0.000 0.443 96 T N -0.598 114.237 114.554 0.467 0.000 2.746 96 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 96 T C 1.856 176.730 174.700 0.290 0.000 1.039 96 T CA 1.669 64.093 62.100 0.541 0.000 1.142 96 T CB -0.197 68.882 68.868 0.352 0.000 0.866 96 T HN 0.704 nan 8.240 nan 0.000 0.444 97 E N 1.342 121.654 120.200 0.187 0.000 2.077 97 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 97 E C 1.829 178.502 176.600 0.121 0.000 0.989 97 E CA 1.105 57.586 56.400 0.135 0.000 0.800 97 E CB -0.176 29.636 29.700 0.188 0.000 0.746 97 E HN 0.543 nan 8.360 nan 0.000 0.452 98 N N -0.432 118.346 118.700 0.129 0.000 2.609 98 N HA -0.098 4.642 4.740 -0.000 0.000 0.190 98 N C -0.493 175.047 175.510 0.051 0.000 1.157 98 N CA -0.298 52.796 53.050 0.073 0.000 0.918 98 N CB -0.075 38.450 38.487 0.063 0.000 0.978 98 N HN 0.232 nan 8.380 nan 0.000 0.448 99 W N 2.275 123.539 121.300 -0.060 0.000 2.295 99 W HA 0.018 4.677 4.660 -0.000 0.000 0.335 99 W C 0.263 176.709 176.519 -0.123 0.000 1.351 99 W CA 0.428 57.673 57.345 -0.167 0.000 1.273 99 W CB 0.453 29.840 29.460 -0.122 0.000 1.214 99 W HN -0.268 nan 8.180 nan 0.000 0.563 100 S N 4.893 119.976 115.700 -1.027 0.000 2.546 100 S HA 0.315 4.785 4.470 -0.000 0.000 0.274 100 S C 0.563 174.369 174.600 -1.322 0.000 1.121 100 S CA -0.767 56.909 58.200 -0.875 0.000 0.887 100 S CB 0.921 63.860 63.200 -0.435 0.000 1.094 100 S HN 0.398 nan 8.310 nan 0.000 0.474 101 I N 3.203 123.243 120.570 -0.882 0.000 2.236 101 I HA -0.065 4.105 4.170 -0.000 0.000 0.249 101 I C 2.540 178.414 176.117 -0.406 0.000 1.102 101 I CA 2.595 63.560 61.300 -0.559 0.000 1.365 101 I CB -0.732 37.134 38.000 -0.224 0.000 1.051 101 I HN 0.907 nan 8.210 nan 0.000 0.420 102 E N -0.078 119.911 120.200 -0.352 0.000 2.499 102 E HA 0.275 4.625 4.350 -0.000 0.000 0.199 102 E C 0.407 176.849 176.600 -0.263 0.000 1.016 102 E CA 0.011 56.268 56.400 -0.238 0.000 0.933 102 E CB -0.636 28.968 29.700 -0.161 0.000 1.050 102 E HN 0.446 nan 8.360 nan 0.000 0.462 103 N N 0.112 118.565 118.700 -0.412 0.000 2.707 103 N HA 0.304 5.044 4.740 -0.000 0.000 0.249 103 N C -1.107 174.066 175.510 -0.562 0.000 1.299 103 N CA -0.234 52.589 53.050 -0.379 0.000 0.769 103 N CB 0.300 38.596 38.487 -0.319 0.000 1.236 103 N HN 0.226 nan 8.380 nan 0.000 0.524 104 L N 1.289 122.290 121.223 -0.370 0.000 2.416 104 L HA 0.566 4.905 4.340 -0.000 0.000 0.262 104 L C 0.293 177.137 176.870 -0.043 0.000 1.093 104 L CA -1.013 53.676 54.840 -0.251 0.000 0.801 104 L CB 0.801 42.855 42.059 -0.008 0.000 1.191 104 L HN 0.235 nan 8.230 nan 0.000 0.459 105 F N 0.667 120.798 119.950 0.302 0.000 2.529 105 F HA 0.106 4.633 4.527 -0.000 0.000 0.365 105 F C 0.905 176.731 175.800 0.043 0.000 1.102 105 F CA -0.054 58.071 58.000 0.208 0.000 1.271 105 F CB 0.510 39.670 39.000 0.268 0.000 1.120 105 F HN 0.508 nan 8.300 nan 0.000 0.579 106 E N 0.847 121.097 120.200 0.083 0.000 2.405 106 E HA 0.197 4.547 4.350 -0.000 0.000 0.249 106 E C -0.983 175.310 176.600 -0.511 0.000 1.028 106 E CA -1.144 55.045 56.400 -0.352 0.000 0.897 106 E CB 0.781 30.354 29.700 -0.212 0.000 1.262 106 E HN 0.496 nan 8.360 nan 0.000 0.442 107 E N 1.473 121.251 120.200 -0.703 0.000 2.366 107 E HA -0.018 4.332 4.350 -0.000 0.000 0.266 107 E C -0.861 175.668 176.600 -0.117 0.000 1.015 107 E CA 0.234 56.436 56.400 -0.331 0.000 0.906 107 E CB 0.497 30.076 29.700 -0.202 0.000 0.979 107 E HN 0.181 nan 8.360 nan 0.000 0.443 108 K N 3.451 123.829 120.400 -0.035 0.000 2.206 108 K HA 0.070 4.390 4.320 -0.000 0.000 0.264 108 K C 1.009 177.599 176.600 -0.015 0.000 0.967 108 K CA -0.436 55.835 56.287 -0.026 0.000 0.844 108 K CB 0.975 33.459 32.500 -0.028 0.000 1.099 108 K HN 0.627 nan 8.250 nan 0.000 0.441 109 Q N 2.895 122.685 119.800 -0.017 0.000 2.226 109 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 109 Q C 0.717 176.706 176.000 -0.018 0.000 0.975 109 Q CA 1.551 57.346 55.803 -0.012 0.000 0.866 109 Q CB -0.165 28.566 28.738 -0.012 0.000 0.915 109 Q HN 0.697 nan 8.270 nan 0.000 0.440 110 N N 0.499 119.182 118.700 -0.028 0.000 2.467 110 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 110 N C -0.591 174.880 175.510 -0.064 0.000 1.106 110 N CA -0.135 52.890 53.050 -0.043 0.000 0.892 110 N CB 0.255 38.715 38.487 -0.045 0.000 0.969 110 N HN 0.213 nan 8.380 nan 0.000 0.454 111 D N 0.470 120.838 120.400 -0.053 0.000 2.493 111 D HA -0.034 4.606 4.640 -0.000 0.000 0.240 111 D C 1.223 177.475 176.300 -0.080 0.000 1.142 111 D CA 0.408 54.367 54.000 -0.068 0.000 0.872 111 D CB 1.375 42.162 40.800 -0.023 0.000 1.173 111 D HN 0.082 nan 8.370 nan 0.000 0.467 112 T N 1.344 115.823 114.554 -0.125 0.000 2.665 112 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 112 T C 0.806 175.447 174.700 -0.099 0.000 1.035 112 T CA 1.535 63.554 62.100 -0.134 0.000 1.151 112 T CB 0.106 68.854 68.868 -0.199 0.000 0.862 112 T HN 0.539 nan 8.240 nan 0.000 0.438 113 A N 0.463 123.230 122.820 -0.088 0.000 2.337 113 A HA 0.542 4.861 4.320 -0.000 0.000 0.331 113 A C 0.568 178.134 177.584 -0.029 0.000 1.137 113 A CA -0.754 51.241 52.037 -0.070 0.000 0.807 113 A CB 1.006 19.963 19.000 -0.072 0.000 1.250 113 A HN 0.053 nan 8.150 nan 0.000 0.468 114 D N 0.264 120.656 120.400 -0.014 0.000 2.232 114 D HA 0.162 4.802 4.640 -0.000 0.000 0.220 114 D C 0.424 176.739 176.300 0.024 0.000 0.982 114 D CA 1.479 55.489 54.000 0.016 0.000 0.892 114 D CB 0.075 40.901 40.800 0.042 0.000 1.040 114 D HN 0.561 nan 8.370 nan 0.000 0.463 115 I N 0.189 120.795 120.570 0.061 0.000 2.910 115 I HA 0.387 4.557 4.170 -0.000 0.000 0.310 115 I C -0.967 175.213 176.117 0.105 0.000 1.043 115 I CA -1.133 60.237 61.300 0.117 0.000 1.053 115 I CB 2.688 40.810 38.000 0.204 0.000 1.242 115 I HN -0.152 nan 8.210 nan 0.000 0.452 116 L N 4.813 126.125 121.223 0.149 0.000 2.516 116 L HA 0.596 4.936 4.340 -0.000 0.000 0.267 116 L C -2.099 174.894 176.870 0.206 0.000 0.957 116 L CA -0.318 54.608 54.840 0.142 0.000 0.860 116 L CB 1.557 43.653 42.059 0.062 0.000 1.265 116 L HN 0.323 nan 8.230 nan 0.000 0.403 117 L N 5.649 126.989 121.223 0.196 0.000 2.322 117 L HA 0.823 5.163 4.340 -0.000 0.000 0.281 117 L C -0.504 176.424 176.870 0.097 0.000 1.014 117 L CA -0.606 54.319 54.840 0.143 0.000 0.815 117 L CB 1.800 43.986 42.059 0.211 0.000 1.247 117 L HN 0.513 nan 8.230 nan 0.000 0.421 118 V N 4.055 123.914 119.914 -0.091 0.000 2.569 118 V HA 0.643 4.763 4.120 -0.000 0.000 0.301 118 V C -1.086 174.789 176.094 -0.365 0.000 1.044 118 V CA -0.441 61.687 62.300 -0.287 0.000 0.874 118 V CB 1.629 33.101 31.823 -0.585 0.000 1.002 118 V HN 0.837 nan 8.190 nan 0.000 0.424 119 K N 4.638 124.787 120.400 -0.418 0.000 2.482 119 K HA 0.460 4.780 4.320 -0.000 0.000 0.251 119 K C -0.618 175.988 176.600 0.010 0.000 0.936 119 K CA -0.275 55.831 56.287 -0.301 0.000 0.791 119 K CB 1.493 33.643 32.500 -0.583 0.000 1.213 119 K HN 0.820 nan 8.250 nan 0.000 0.428 120 D N 3.061 123.470 120.400 0.016 0.000 2.800 120 D HA -0.235 4.405 4.640 -0.000 0.000 0.232 120 D C 0.059 176.448 176.300 0.149 0.000 1.137 120 D CA 1.735 55.788 54.000 0.087 0.000 0.718 120 D CB -1.212 39.654 40.800 0.111 0.000 1.084 120 D HN 0.983 nan 8.370 nan 0.000 0.432 121 Q N -2.798 117.064 119.800 0.104 0.000 2.502 121 Q HA -0.217 4.123 4.340 -0.000 0.000 0.273 121 Q C -0.354 175.833 176.000 0.313 0.000 1.127 121 Q CA 1.933 57.844 55.803 0.181 0.000 0.952 121 Q CB -2.695 26.160 28.738 0.195 0.000 1.333 121 Q HN 0.648 nan 8.270 nan 0.000 0.494 122 F N -0.580 119.420 119.950 0.083 0.000 2.565 122 F HA 0.760 5.286 4.527 -0.000 0.000 0.313 122 F C -0.490 175.390 175.800 0.133 0.000 1.091 122 F CA -1.571 56.576 58.000 0.245 0.000 0.915 122 F CB 1.621 40.775 39.000 0.256 0.000 1.208 122 F HN 0.173 nan 8.300 nan 0.000 0.453 123 Y N 2.978 123.218 120.300 -0.099 0.000 2.376 123 Y HA 0.357 4.907 4.550 -0.000 0.000 0.340 123 Y C -0.503 175.522 175.900 0.207 0.000 0.965 123 Y CA -0.996 57.160 58.100 0.094 0.000 1.078 123 Y CB 1.785 40.198 38.460 -0.079 0.000 1.193 123 Y HN 0.504 nan 8.280 nan 0.000 0.452 124 E N 3.585 124.062 120.200 0.463 0.000 2.101 124 E HA 0.364 4.714 4.350 -0.000 0.000 0.260 124 E C -1.589 175.156 176.600 0.243 0.000 0.897 124 E CA -0.810 55.816 56.400 0.377 0.000 0.744 124 E CB 0.576 30.529 29.700 0.422 0.000 1.140 124 E HN 0.526 nan 8.360 nan 0.000 0.419 125 L N 5.004 126.329 121.223 0.170 0.000 2.369 125 L HA 0.205 4.545 4.340 -0.000 0.000 0.279 125 L C -0.458 176.394 176.870 -0.030 0.000 1.108 125 L CA 0.126 54.992 54.840 0.043 0.000 0.852 125 L CB 0.601 42.649 42.059 -0.018 0.000 1.169 125 L HN 0.533 nan 8.230 nan 0.000 0.452 126 L N 4.218 125.431 121.223 -0.017 0.000 2.325 126 L HA 0.539 4.879 4.340 -0.000 0.000 0.281 126 L C -0.822 175.988 176.870 -0.100 0.000 1.004 126 L CA -0.140 54.677 54.840 -0.039 0.000 0.823 126 L CB 1.481 43.608 42.059 0.112 0.000 1.236 126 L HN 0.467 nan 8.230 nan 0.000 0.415 127 D N 3.826 124.069 120.400 -0.262 0.000 2.308 127 D HA 0.344 4.984 4.640 -0.000 0.000 0.242 127 D C -1.179 175.144 176.300 0.038 0.000 1.059 127 D CA -0.165 53.746 54.000 -0.149 0.000 0.830 127 D CB 2.025 42.669 40.800 -0.261 0.000 1.161 127 D HN 0.287 nan 8.370 nan 0.000 0.494 128 V N 5.209 125.186 119.914 0.106 0.000 2.383 128 V HA 0.266 4.386 4.120 -0.000 0.000 0.275 128 V C -0.025 176.173 176.094 0.174 0.000 1.036 128 V CA -0.594 61.805 62.300 0.164 0.000 0.889 128 V CB 1.301 33.225 31.823 0.167 0.000 0.985 128 V HN 0.357 nan 8.190 nan 0.000 0.459 129 K N 3.982 124.499 120.400 0.195 0.000 2.292 129 K HA 0.369 4.688 4.320 -0.000 0.000 0.270 129 K C 0.318 177.038 176.600 0.200 0.000 1.062 129 K CA -0.331 56.057 56.287 0.168 0.000 0.916 129 K CB 1.025 33.598 32.500 0.122 0.000 1.166 129 K HN 0.817 nan 8.250 nan 0.000 0.458 130 T N 0.353 115.053 114.554 0.244 0.000 2.828 130 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 130 T C 0.106 175.021 174.700 0.359 0.000 1.019 130 T CA -0.795 61.526 62.100 0.367 0.000 1.031 130 T CB 1.469 70.622 68.868 0.475 0.000 1.001 130 T HN 0.624 nan 8.240 nan 0.000 0.531 131 R N 1.313 122.033 120.500 0.367 0.000 2.572 131 R HA 0.191 4.530 4.340 -0.000 0.000 0.273 131 R C -1.531 174.357 176.300 -0.686 0.000 1.168 131 R CA -0.644 55.463 56.100 0.012 0.000 1.021 131 R CB 0.956 31.272 30.300 0.025 0.000 1.249 131 R HN 0.743 nan 8.270 nan 0.000 0.423 132 N N 4.850 123.050 118.700 -0.833 0.000 2.431 132 N HA 0.011 4.751 4.740 -0.000 0.000 0.265 132 N C 0.541 175.647 175.510 -0.673 0.000 1.184 132 N CA 0.011 52.211 53.050 -1.416 0.000 0.943 132 N CB 0.850 38.768 38.487 -0.947 0.000 1.080 132 N HN 0.664 nan 8.380 nan 0.000 0.477 133 I N 2.458 122.663 120.570 -0.609 0.000 2.876 133 I HA -0.052 4.118 4.170 -0.000 0.000 0.264 133 I C 1.895 177.888 176.117 -0.208 0.000 1.204 133 I CA 0.737 61.851 61.300 -0.309 0.000 1.485 133 I CB -0.163 37.698 38.000 -0.231 0.000 1.103 133 I HN 0.513 nan 8.210 nan 0.000 0.446 134 S N 0.468 116.040 115.700 -0.213 0.000 2.399 134 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 134 S C 1.380 175.924 174.600 -0.094 0.000 1.022 134 S CA 1.308 59.438 58.200 -0.117 0.000 0.983 134 S CB -0.717 62.434 63.200 -0.081 0.000 0.803 134 S HN 0.528 nan 8.310 nan 0.000 0.480 135 K N 1.938 122.269 120.400 -0.115 0.000 2.127 135 K HA 0.560 4.880 4.320 -0.000 0.000 0.240 135 K C 0.199 176.771 176.600 -0.048 0.000 1.024 135 K CA -0.378 55.873 56.287 -0.060 0.000 0.918 135 K CB -0.107 32.372 32.500 -0.035 0.000 1.108 135 K HN 0.319 nan 8.250 nan 0.000 0.485 136 S N 0.398 116.084 115.700 -0.022 0.000 2.465 136 S HA 0.476 4.946 4.470 -0.000 0.000 0.280 136 S C 0.562 175.163 174.600 0.002 0.000 1.232 136 S CA -0.270 57.910 58.200 -0.032 0.000 1.066 136 S CB 0.186 63.355 63.200 -0.052 0.000 0.929 136 S HN 1.323 nan 8.310 nan 0.000 0.494 137 A N 3.933 126.747 122.820 -0.011 0.000 2.591 137 A HA 0.262 4.582 4.320 -0.000 0.000 0.244 137 A C -0.304 177.412 177.584 0.220 0.000 1.031 137 A CA 0.217 52.299 52.037 0.076 0.000 0.767 137 A CB -0.542 18.416 19.000 -0.070 0.000 0.942 137 A HN 0.912 nan 8.150 nan 0.000 0.514 138 F N 2.509 122.592 119.950 0.222 0.000 2.612 138 F HA 0.499 5.026 4.527 -0.000 0.000 0.332 138 F C 0.550 176.326 175.800 -0.040 0.000 1.167 138 F CA -0.933 57.126 58.000 0.099 0.000 0.970 138 F CB 1.243 40.273 39.000 0.050 0.000 1.234 138 F HN 0.808 nan 8.300 nan 0.000 0.453 139 A N 7.988 130.880 122.820 0.120 0.000 2.522 139 A HA 0.320 4.640 4.320 -0.000 0.000 0.256 139 A C -2.432 175.014 177.584 -0.230 0.000 1.086 139 A CA -1.013 50.779 52.037 -0.408 0.000 0.763 139 A CB -0.554 18.299 19.000 -0.246 0.000 1.024 139 A HN 0.428 nan 8.150 nan 0.000 0.502 140 P HA 0.068 nan 4.420 nan 0.000 0.277 140 P C -0.583 176.565 177.300 -0.253 0.000 1.240 140 P CA -0.571 62.389 63.100 -0.234 0.000 0.798 140 P CB 0.531 32.130 31.700 -0.169 0.000 0.979 141 N N 1.635 120.218 118.700 -0.195 0.000 2.357 141 N HA -0.041 4.699 4.740 -0.000 0.000 0.257 141 N C 0.918 176.293 175.510 -0.225 0.000 1.250 141 N CA -0.413 52.531 53.050 -0.176 0.000 0.862 141 N CB 0.389 38.810 38.487 -0.111 0.000 1.066 141 N HN 0.362 nan 8.380 nan 0.000 0.468 142 I N 2.067 122.455 120.570 -0.303 0.000 3.445 142 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 142 I C 0.672 176.712 176.117 -0.128 0.000 1.198 142 I CA 0.669 61.715 61.300 -0.424 0.000 1.417 142 I CB -0.158 37.264 38.000 -0.963 0.000 1.205 142 I HN 0.579 nan 8.210 nan 0.000 0.448 143 I N -0.771 119.742 120.570 -0.095 0.000 2.591 143 I HA -0.010 4.160 4.170 -0.000 0.000 0.297 143 I C -0.356 175.752 176.117 -0.015 0.000 1.821 143 I CA -0.300 60.994 61.300 -0.010 0.000 0.984 143 I CB 1.571 39.603 38.000 0.054 0.000 1.548 143 I HN -0.075 nan 8.210 nan 0.000 0.542 144 S N 4.821 120.525 115.700 0.007 0.000 2.563 144 S HA 0.213 4.683 4.470 -0.000 0.000 0.294 144 S C 1.236 175.884 174.600 0.079 0.000 1.279 144 S CA 0.716 58.945 58.200 0.048 0.000 1.069 144 S CB 1.346 64.593 63.200 0.078 0.000 0.828 144 S HN 0.848 nan 8.310 nan 0.000 0.497 145 A N 5.254 128.142 122.820 0.115 0.000 1.898 145 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 145 A C 1.862 179.594 177.584 0.246 0.000 1.181 145 A CA 1.580 53.767 52.037 0.251 0.000 0.620 145 A CB -1.071 18.054 19.000 0.209 0.000 0.819 145 A HN 1.082 nan 8.150 nan 0.000 0.442 146 Y N 0.614 121.006 120.300 0.153 0.000 2.293 146 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 146 Y C 2.205 178.118 175.900 0.022 0.000 1.137 146 Y CA 1.851 59.989 58.100 0.064 0.000 1.202 146 Y CB -0.299 38.314 38.460 0.255 0.000 0.990 146 Y HN 0.336 nan 8.280 nan 0.000 0.537 147 K N -0.247 120.108 120.400 -0.076 0.000 2.057 147 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 147 K C 2.094 178.704 176.600 0.017 0.000 1.050 147 K CA 1.393 57.631 56.287 -0.082 0.000 0.935 147 K CB -0.451 32.024 32.500 -0.041 0.000 0.715 147 K HN 0.378 nan 8.250 nan 0.000 0.439 148 L N 1.127 122.369 121.223 0.032 0.000 2.083 148 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 148 L C 2.136 179.091 176.870 0.140 0.000 1.083 148 L CA 1.914 56.791 54.840 0.061 0.000 0.752 148 L CB -0.569 41.446 42.059 -0.073 0.000 0.899 148 L HN 0.217 nan 8.230 nan 0.000 0.433 149 A N -0.869 121.995 122.820 0.073 0.000 1.865 149 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 149 A C 2.180 179.733 177.584 -0.052 0.000 1.191 149 A CA 1.973 53.981 52.037 -0.047 0.000 0.623 149 A CB -0.697 17.855 19.000 -0.746 0.000 0.826 149 A HN 0.637 nan 8.150 nan 0.000 0.444 150 Q N -0.848 118.845 119.800 -0.179 0.000 2.096 150 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 150 Q C 2.218 178.097 176.000 -0.202 0.000 0.982 150 Q CA 2.011 57.652 55.803 -0.269 0.000 0.850 150 Q CB -0.557 27.878 28.738 -0.506 0.000 0.901 150 Q HN 0.712 nan 8.270 nan 0.000 0.422 151 T N 0.388 114.946 114.554 0.006 0.000 2.684 151 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 151 T C 2.080 176.875 174.700 0.157 0.000 1.036 151 T CA 1.348 63.538 62.100 0.149 0.000 1.148 151 T CB -0.519 68.517 68.868 0.281 0.000 0.863 151 T HN 0.387 nan 8.240 nan 0.000 0.436 152 C N 1.562 120.981 119.300 0.200 0.000 2.432 152 C HA 0.097 4.557 4.460 -0.000 0.000 0.277 152 C C 3.275 178.360 174.990 0.158 0.000 1.249 152 C CA 0.299 59.465 59.018 0.247 0.000 1.725 152 C CB -1.482 26.490 27.740 0.388 0.000 2.028 152 C HN 0.672 nan 8.230 nan 0.000 0.477 153 A N 0.562 123.432 122.820 0.083 0.000 1.917 153 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 153 A C 2.157 179.733 177.584 -0.013 0.000 1.182 153 A CA 1.906 53.960 52.037 0.028 0.000 0.633 153 A CB -0.499 18.482 19.000 -0.031 0.000 0.819 153 A HN 0.717 nan 8.150 nan 0.000 0.448 154 K N -1.138 119.224 120.400 -0.064 0.000 2.155 154 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 154 K C 2.078 178.638 176.600 -0.067 0.000 1.052 154 K CA 1.451 57.678 56.287 -0.100 0.000 0.948 154 K CB -0.274 32.125 32.500 -0.169 0.000 0.728 154 K HN 0.560 nan 8.250 nan 0.000 0.448 155 M N 0.571 120.167 119.600 -0.007 0.000 2.086 155 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 155 M C 2.157 178.305 176.300 -0.253 0.000 1.067 155 M CA 1.667 56.911 55.300 -0.093 0.000 1.116 155 M CB -0.412 32.225 32.600 0.061 0.000 1.348 155 M HN 0.080 nan 8.290 nan 0.000 0.407 156 I N 0.036 120.623 120.570 0.029 0.000 2.202 156 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 156 I C 1.877 177.983 176.117 -0.018 0.000 1.091 156 I CA 1.072 62.448 61.300 0.127 0.000 1.368 156 I CB -0.741 37.401 38.000 0.237 0.000 1.058 156 I HN 0.249 nan 8.210 nan 0.000 0.410 157 D N 1.037 121.416 120.400 -0.034 0.000 2.133 157 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 157 D C 1.426 177.671 176.300 -0.091 0.000 0.997 157 D CA 1.314 55.285 54.000 -0.049 0.000 0.840 157 D CB -0.313 40.453 40.800 -0.057 0.000 0.947 157 D HN 0.323 nan 8.370 nan 0.000 0.452 158 N N -0.310 118.298 118.700 -0.153 0.000 2.234 158 N HA 0.017 4.757 4.740 -0.000 0.000 0.227 158 N C 0.296 175.648 175.510 -0.263 0.000 1.151 158 N CA 0.416 53.368 53.050 -0.162 0.000 0.865 158 N CB 0.802 39.212 38.487 -0.128 0.000 1.066 158 N HN 0.153 nan 8.380 nan 0.000 0.515 159 K N 1.430 121.575 120.400 -0.425 0.000 3.139 159 K HA -0.231 4.089 4.320 -0.000 0.000 0.261 159 K C 0.060 176.251 176.600 -0.682 0.000 0.895 159 K CA 1.419 57.279 56.287 -0.712 0.000 0.664 159 K CB -2.728 29.623 32.500 -0.248 0.000 1.388 159 K HN 0.544 nan 8.250 nan 0.000 0.472 160 E N -0.247 119.562 120.200 -0.652 0.000 2.028 160 E HA 0.318 4.668 4.350 -0.000 0.000 0.275 160 E C -0.204 176.204 176.600 -0.321 0.000 1.171 160 E CA -0.491 55.710 56.400 -0.330 0.000 1.186 160 E CB -0.205 29.410 29.700 -0.142 0.000 1.256 160 E HN 0.555 nan 8.360 nan 0.000 0.474 161 F N 0.315 120.240 119.950 -0.043 0.000 2.749 161 F HA 0.096 4.623 4.527 -0.000 0.000 0.300 161 F C 1.144 176.889 175.800 -0.091 0.000 1.103 161 F CA -0.042 57.897 58.000 -0.102 0.000 1.342 161 F CB 0.602 39.569 39.000 -0.054 0.000 1.098 161 F HN 0.139 nan 8.300 nan 0.000 0.586 162 D N 0.325 120.806 120.400 0.134 0.000 2.861 162 D HA 0.177 4.817 4.640 -0.000 0.000 0.357 162 D C 0.602 177.062 176.300 0.266 0.000 1.250 162 D CA 0.277 54.407 54.000 0.216 0.000 0.802 162 D CB 0.576 41.501 40.800 0.207 0.000 1.141 162 D HN 0.162 nan 8.370 nan 0.000 0.489 163 L N 0.993 122.221 121.223 0.008 0.000 2.713 163 L HA 0.407 4.747 4.340 -0.000 0.000 0.223 163 L C -0.647 175.788 176.870 -0.725 0.000 1.040 163 L CA 0.587 55.346 54.840 -0.135 0.000 0.894 163 L CB 0.374 42.478 42.059 0.075 0.000 1.361 163 L HN 0.078 nan 8.230 nan 0.000 0.490 164 F N -2.192 117.272 119.950 -0.809 0.000 2.693 164 F HA 0.709 5.236 4.527 -0.000 0.000 0.309 164 F C -1.571 174.136 175.800 -0.156 0.000 1.129 164 F CA -1.155 56.408 58.000 -0.728 0.000 0.948 164 F CB 0.730 39.554 39.000 -0.294 0.000 1.315 164 F HN -0.280 nan 8.300 nan 0.000 0.447 165 D N 2.217 122.731 120.400 0.190 0.000 2.481 165 D HA 0.530 5.170 4.640 -0.000 0.000 0.244 165 D C -0.765 175.720 176.300 0.309 0.000 1.057 165 D CA -0.147 54.044 54.000 0.318 0.000 0.848 165 D CB 2.998 43.993 40.800 0.325 0.000 1.388 165 D HN 0.618 nan 8.370 nan 0.000 0.475 166 I N 2.230 122.861 120.570 0.101 0.000 2.359 166 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 166 I C 0.022 176.000 176.117 -0.232 0.000 1.018 166 I CA -0.400 60.839 61.300 -0.103 0.000 1.173 166 I CB 0.516 38.401 38.000 -0.192 0.000 1.326 166 I HN 0.029 nan 8.210 nan 0.000 0.462 167 N N 5.033 123.601 118.700 -0.221 0.000 2.459 167 N HA 0.620 5.360 4.740 -0.000 0.000 0.288 167 N C -1.465 173.770 175.510 -0.459 0.000 1.186 167 N CA -0.745 52.169 53.050 -0.227 0.000 0.917 167 N CB 1.672 40.137 38.487 -0.036 0.000 1.219 167 N HN 0.303 nan 8.380 nan 0.000 0.525 168 Y N 0.245 120.394 120.300 -0.252 0.000 2.499 168 Y HA 0.543 5.093 4.550 -0.000 0.000 0.347 168 Y C -0.882 174.975 175.900 -0.071 0.000 0.987 168 Y CA -1.015 57.031 58.100 -0.090 0.000 1.044 168 Y CB 1.696 40.166 38.460 0.017 0.000 1.245 168 Y HN 0.259 nan 8.280 nan 0.000 0.461 169 L N 2.940 124.314 121.223 0.252 0.000 2.415 169 L HA 0.409 4.749 4.340 -0.000 0.000 0.268 169 L C -0.673 176.351 176.870 0.256 0.000 0.984 169 L CA -0.416 54.610 54.840 0.310 0.000 0.853 169 L CB 1.260 43.526 42.059 0.344 0.000 1.215 169 L HN 0.668 nan 8.230 nan 0.000 0.419 170 E N 3.392 123.736 120.200 0.240 0.000 2.259 170 E HA 0.389 4.739 4.350 -0.000 0.000 0.281 170 E C -1.432 175.267 176.600 0.164 0.000 1.037 170 E CA -0.358 56.161 56.400 0.198 0.000 0.854 170 E CB 1.580 31.391 29.700 0.185 0.000 1.051 170 E HN 0.464 nan 8.360 nan 0.000 0.409 171 V N 5.696 125.693 119.914 0.138 0.000 2.443 171 V HA 0.299 4.419 4.120 -0.000 0.000 0.293 171 V C -1.264 174.864 176.094 0.056 0.000 1.021 171 V CA -0.713 61.618 62.300 0.052 0.000 0.848 171 V CB 1.592 33.410 31.823 -0.009 0.000 0.998 171 V HN 0.690 nan 8.190 nan 0.000 0.424 172 D N 7.871 128.265 120.400 -0.010 0.000 2.193 172 D HA 0.515 5.155 4.640 -0.000 0.000 0.249 172 D C -0.580 175.698 176.300 -0.037 0.000 1.034 172 D CA 0.080 54.048 54.000 -0.052 0.000 0.902 172 D CB 1.543 42.298 40.800 -0.076 0.000 1.182 172 D HN 0.779 nan 8.370 nan 0.000 0.436 173 W N 0.552 121.793 121.300 -0.098 0.000 3.075 173 W HA 0.511 5.171 4.660 -0.000 0.000 0.334 173 W C -0.900 175.636 176.519 0.029 0.000 1.243 173 W CA -0.935 56.370 57.345 -0.066 0.000 1.170 173 W CB 0.942 30.397 29.460 -0.009 0.000 1.452 173 W HN 0.456 nan 8.180 nan 0.000 0.572 174 E N 0.645 121.066 120.200 0.367 0.000 2.459 174 E HA 0.694 5.044 4.350 -0.000 0.000 0.275 174 E C -2.242 174.608 176.600 0.416 0.000 0.987 174 E CA -1.122 55.423 56.400 0.241 0.000 0.828 174 E CB 2.540 32.277 29.700 0.062 0.000 1.428 174 E HN 0.308 nan 8.360 nan 0.000 0.457 175 L N 2.486 123.882 121.223 0.289 0.000 2.301 175 L HA 0.344 4.684 4.340 -0.000 0.000 0.278 175 L C 0.257 177.215 176.870 0.147 0.000 1.022 175 L CA -0.227 54.761 54.840 0.247 0.000 0.854 175 L CB 0.435 42.640 42.059 0.244 0.000 1.226 175 L HN 0.742 nan 8.230 nan 0.000 0.429 176 N N 3.212 121.988 118.700 0.127 0.000 2.515 176 N HA 0.182 4.922 4.740 -0.000 0.000 0.185 176 N C 0.412 175.964 175.510 0.071 0.000 1.109 176 N CA 0.378 53.479 53.050 0.086 0.000 0.903 176 N CB 0.188 38.721 38.487 0.076 0.000 0.969 176 N HN 0.704 nan 8.380 nan 0.000 0.450 177 G N -0.693 108.155 108.800 0.079 0.000 3.055 177 G HA2 0.270 4.230 3.960 -0.000 0.000 0.685 177 G HA3 0.270 4.230 3.960 -0.000 0.000 0.685 177 G C 0.153 175.083 174.900 0.050 0.000 1.212 177 G CA 0.100 45.236 45.100 0.060 0.000 0.822 177 G HN 0.578 nan 8.290 nan 0.000 0.610 178 E N -2.080 118.144 120.200 0.041 0.000 5.052 178 E HA 0.136 4.485 4.350 -0.000 0.000 0.167 178 E C 1.560 178.171 176.600 0.017 0.000 1.146 178 E CA 3.245 59.660 56.400 0.025 0.000 2.262 178 E CB -2.148 27.564 29.700 0.021 0.000 1.785 178 E HN 2.879 nan 8.360 nan 0.000 0.455 179 D N -0.032 120.387 120.400 0.031 0.000 2.671 179 D HA 0.724 5.364 4.640 -0.000 0.000 0.232 179 D C -0.252 176.087 176.300 0.064 0.000 1.114 179 D CA -0.133 53.880 54.000 0.021 0.000 0.858 179 D CB 1.198 42.010 40.800 0.020 0.000 1.544 179 D HN 0.840 nan 8.370 nan 0.000 0.471 180 L N 0.408 121.654 121.223 0.039 0.000 2.395 180 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 180 L C 0.176 177.212 176.870 0.277 0.000 1.133 180 L CA -0.716 54.214 54.840 0.151 0.000 0.812 180 L CB 1.656 43.675 42.059 -0.067 0.000 1.125 180 L HN 0.497 nan 8.230 nan 0.000 0.452 181 V N 0.733 120.877 119.914 0.384 0.000 2.638 181 V HA 0.291 4.411 4.120 -0.000 0.000 0.306 181 V C -0.389 175.867 176.094 0.270 0.000 1.052 181 V CA -0.921 61.569 62.300 0.317 0.000 0.885 181 V CB 1.845 33.778 31.823 0.184 0.000 0.999 181 V HN 0.932 nan 8.190 nan 0.000 0.424 182 C N 5.304 124.672 119.300 0.113 0.000 2.593 182 C HA 0.545 5.005 4.460 -0.000 0.000 0.409 182 C C 1.559 176.525 174.990 -0.040 0.000 1.304 182 C CA 0.674 59.593 59.018 -0.164 0.000 2.007 182 C CB 0.127 27.629 27.740 -0.397 0.000 2.614 182 C HN 1.035 nan 8.230 nan 0.000 0.585 183 V N 3.205 123.094 119.914 -0.042 0.000 3.548 183 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 183 V C 0.235 176.310 176.094 -0.031 0.000 1.446 183 V CA 0.875 63.163 62.300 -0.019 0.000 1.023 183 V CB -0.650 31.170 31.823 -0.005 0.000 0.820 183 V HN 1.214 nan 8.190 nan 0.000 0.438 184 S N -0.054 115.618 115.700 -0.045 0.000 2.680 184 S HA 0.588 5.058 4.470 -0.000 0.000 0.284 184 S C -0.466 174.131 174.600 -0.004 0.000 1.055 184 S CA 0.054 58.243 58.200 -0.019 0.000 0.849 184 S CB 1.216 64.415 63.200 -0.001 0.000 1.068 184 S HN 1.370 nan 8.310 nan 0.000 0.453 185 T N -1.039 113.545 114.554 0.050 0.000 2.888 185 T HA 0.939 5.289 4.350 -0.000 0.000 0.288 185 T C -0.627 174.228 174.700 0.259 0.000 1.063 185 T CA -0.704 61.471 62.100 0.125 0.000 1.010 185 T CB 1.660 70.579 68.868 0.086 0.000 1.214 185 T HN 1.227 nan 8.240 nan 0.000 0.533 186 S N 0.092 115.977 115.700 0.307 0.000 2.537 186 S HA 0.705 5.175 4.470 -0.000 0.000 0.270 186 S C -1.857 172.931 174.600 0.313 0.000 1.142 186 S CA -0.852 57.504 58.200 0.260 0.000 0.870 186 S CB 1.497 64.782 63.200 0.141 0.000 1.112 186 S HN 0.838 nan 8.310 nan 0.000 0.466 187 F N 1.728 121.661 119.950 -0.028 0.000 2.539 187 F HA 0.778 5.305 4.527 -0.000 0.000 0.318 187 F C -0.857 174.921 175.800 -0.036 0.000 1.135 187 F CA -0.244 57.759 58.000 0.005 0.000 0.915 187 F CB 1.137 40.129 39.000 -0.015 0.000 1.176 187 F HN 0.833 nan 8.300 nan 0.000 0.440 188 A N 4.931 127.274 122.820 -0.795 0.000 2.455 188 A HA 0.606 4.925 4.320 -0.000 0.000 0.300 188 A C -1.363 175.866 177.584 -0.591 0.000 1.040 188 A CA -0.779 50.939 52.037 -0.532 0.000 0.697 188 A CB 1.214 20.059 19.000 -0.259 0.000 1.265 188 A HN 0.769 nan 8.150 nan 0.000 0.407 189 E N 1.242 121.235 120.200 -0.346 0.000 2.283 189 E HA 0.246 4.596 4.350 -0.000 0.000 0.278 189 E C 0.609 177.115 176.600 -0.156 0.000 1.027 189 E CA -0.575 55.711 56.400 -0.190 0.000 0.843 189 E CB 1.513 31.186 29.700 -0.044 0.000 1.062 189 E HN 0.592 nan 8.360 nan 0.000 0.401 190 L N 3.003 124.105 121.223 -0.203 0.000 2.072 190 L HA -0.024 4.315 4.340 -0.000 0.000 0.205 190 L C 1.189 177.808 176.870 -0.418 0.000 1.079 190 L CA 1.627 56.289 54.840 -0.296 0.000 0.752 190 L CB -0.120 41.690 42.059 -0.415 0.000 0.906 190 L HN 0.608 nan 8.230 nan 0.000 0.436 191 F N -0.378 119.315 119.950 -0.428 0.000 2.754 191 F HA 0.041 4.568 4.527 -0.000 0.000 0.303 191 F C 1.741 177.332 175.800 -0.349 0.000 1.196 191 F CA 0.181 57.650 58.000 -0.885 0.000 1.416 191 F CB -0.216 38.239 39.000 -0.908 0.000 1.092 191 F HN 0.058 nan 8.300 nan 0.000 0.541 192 K N -0.269 120.165 120.400 0.057 0.000 2.374 192 K HA 0.098 4.418 4.320 -0.000 0.000 0.202 192 K C 0.828 177.571 176.600 0.239 0.000 1.040 192 K CA 0.010 56.416 56.287 0.197 0.000 1.085 192 K CB 0.555 33.120 32.500 0.109 0.000 0.873 192 K HN 0.144 nan 8.250 nan 0.000 0.539 193 S N 0.549 116.375 115.700 0.210 0.000 2.652 193 S HA 0.224 4.694 4.470 -0.000 0.000 0.270 193 S C 0.078 174.810 174.600 0.219 0.000 1.243 193 S CA -0.810 57.480 58.200 0.152 0.000 0.999 193 S CB 1.610 64.821 63.200 0.017 0.000 0.973 193 S HN -0.056 nan 8.310 nan 0.000 0.544 194 E N 1.748 122.015 120.200 0.111 0.000 2.129 194 E HA 0.251 4.601 4.350 -0.000 0.000 0.283 194 E C -1.749 174.779 176.600 -0.120 0.000 1.080 194 E CA -2.444 53.992 56.400 0.060 0.000 0.867 194 E CB 1.079 30.815 29.700 0.060 0.000 1.056 194 E HN 0.378 nan 8.360 nan 0.000 0.404 195 P HA -0.174 nan 4.420 nan 0.000 0.215 195 P C 1.224 178.228 177.300 -0.494 0.000 1.153 195 P CA 1.499 64.325 63.100 -0.458 0.000 0.853 195 P CB 0.147 31.350 31.700 -0.829 0.000 0.788 196 S N -1.555 113.860 115.700 -0.475 0.000 2.547 196 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 196 S C 1.585 175.854 174.600 -0.552 0.000 0.980 196 S CA 1.275 59.061 58.200 -0.690 0.000 0.941 196 S CB -1.189 61.872 63.200 -0.231 0.000 0.763 196 S HN 0.266 nan 8.310 nan 0.000 0.532 197 E N 0.336 120.352 120.200 -0.306 0.000 2.451 197 E HA 0.523 4.873 4.350 -0.000 0.000 0.194 197 E C 0.022 176.609 176.600 -0.022 0.000 1.027 197 E CA -0.336 55.999 56.400 -0.108 0.000 0.914 197 E CB -0.174 29.496 29.700 -0.050 0.000 1.054 197 E HN 0.403 nan 8.360 nan 0.000 0.461 198 L N 0.967 122.160 121.223 -0.049 0.000 2.290 198 L HA 0.353 4.693 4.340 -0.000 0.000 0.284 198 L C -0.243 176.818 176.870 0.318 0.000 1.078 198 L CA -1.408 53.535 54.840 0.173 0.000 0.815 198 L CB 0.564 42.760 42.059 0.228 0.000 1.162 198 L HN 0.424 nan 8.230 nan 0.000 0.435 199 Y N 4.734 125.138 120.300 0.174 0.000 2.452 199 Y HA 0.391 4.941 4.550 -0.000 0.000 0.348 199 Y C 0.107 176.043 175.900 0.061 0.000 0.985 199 Y CA -0.276 57.901 58.100 0.130 0.000 1.214 199 Y CB 0.382 38.901 38.460 0.097 0.000 1.136 199 Y HN 0.449 nan 8.280 nan 0.000 0.523 200 I N 6.940 127.189 120.570 -0.536 0.000 2.291 200 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 200 I C -0.094 175.433 176.117 -0.984 0.000 1.050 200 I CA -0.434 60.463 61.300 -0.672 0.000 1.245 200 I CB 0.376 37.927 38.000 -0.748 0.000 1.405 200 I HN 0.590 nan 8.210 nan 0.000 0.478 201 N N 6.521 124.841 118.700 -0.633 0.000 2.602 201 N HA 0.074 4.813 4.740 -0.000 0.000 0.238 201 N C 0.489 175.902 175.510 -0.162 0.000 1.084 201 N CA -0.243 52.631 53.050 -0.293 0.000 0.952 201 N CB 0.415 38.969 38.487 0.111 0.000 1.244 201 N HN 0.466 nan 8.380 nan 0.000 0.512 202 W N 3.060 124.326 121.300 -0.055 0.000 2.335 202 W HA -0.154 4.506 4.660 -0.000 0.000 0.311 202 W C 2.271 178.804 176.519 0.023 0.000 1.213 202 W CA 1.567 58.903 57.345 -0.015 0.000 1.274 202 W CB -0.483 28.960 29.460 -0.029 0.000 1.148 202 W HN 0.661 nan 8.180 nan 0.000 0.498 203 A N 0.507 123.495 122.820 0.281 0.000 1.948 203 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 203 A C 1.704 179.358 177.584 0.116 0.000 1.177 203 A CA 1.692 53.839 52.037 0.183 0.000 0.636 203 A CB -1.260 17.856 19.000 0.192 0.000 0.815 203 A HN 0.170 nan 8.150 nan 0.000 0.449 204 A N -1.210 121.667 122.820 0.095 0.000 3.077 204 A HA 0.535 4.855 4.320 -0.000 0.000 0.255 204 A C 1.128 178.728 177.584 0.027 0.000 1.728 204 A CA 0.679 52.742 52.037 0.044 0.000 1.383 204 A CB -1.697 17.317 19.000 0.023 0.000 1.097 204 A HN 2.112 nan 8.150 nan 0.000 0.634 205 A N 0.813 123.664 122.820 0.052 0.000 2.799 205 A HA -0.231 4.089 4.320 -0.000 0.000 0.287 205 A C 1.075 178.700 177.584 0.070 0.000 1.484 205 A CA 1.167 53.241 52.037 0.060 0.000 0.813 205 A CB -2.553 16.468 19.000 0.035 0.000 1.009 205 A HN 1.778 nan 8.150 nan 0.000 0.545 206 M N -2.792 116.850 119.600 0.070 0.000 2.576 206 M HA -0.214 4.266 4.480 -0.000 0.000 0.200 206 M C 0.076 176.307 176.300 -0.114 0.000 0.487 206 M CA 1.512 56.802 55.300 -0.017 0.000 0.553 206 M CB -1.556 31.145 32.600 0.169 0.000 2.042 206 M HN 0.723 nan 8.290 nan 0.000 0.758 207 Q N 0.612 120.352 119.800 -0.099 0.000 2.259 207 Q HA 0.556 4.896 4.340 -0.000 0.000 0.246 207 Q C 0.202 176.122 176.000 -0.135 0.000 0.920 207 Q CA -0.351 55.398 55.803 -0.091 0.000 0.895 207 Q CB 1.566 30.261 28.738 -0.072 0.000 1.220 207 Q HN 0.486 nan 8.270 nan 0.000 0.439 208 I N 1.967 122.478 120.570 -0.099 0.000 2.529 208 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 208 I C 0.365 176.407 176.117 -0.126 0.000 1.082 208 I CA 0.335 61.594 61.300 -0.067 0.000 1.406 208 I CB 0.446 38.441 38.000 -0.008 0.000 1.405 208 I HN 0.298 nan 8.210 nan 0.000 0.548 209 Q N 6.438 126.242 119.800 0.007 0.000 2.340 209 Q HA 0.653 4.993 4.340 -0.000 0.000 0.268 209 Q C -1.291 174.712 176.000 0.006 0.000 1.031 209 Q CA -0.601 55.161 55.803 -0.069 0.000 0.804 209 Q CB 2.525 31.316 28.738 0.088 0.000 1.286 209 Q HN 0.529 nan 8.270 nan 0.000 0.448 210 F N -2.134 117.733 119.950 -0.138 0.000 2.773 210 F HA 0.449 4.976 4.527 -0.000 0.000 0.314 210 F C -1.476 174.174 175.800 -0.251 0.000 1.160 210 F CA -1.162 56.745 58.000 -0.154 0.000 0.920 210 F CB 1.005 39.952 39.000 -0.089 0.000 1.323 210 F HN 0.378 nan 8.300 nan 0.000 0.457 211 H N 0.940 120.230 119.070 0.366 0.000 2.481 211 H HA 0.459 5.015 4.556 -0.000 0.000 0.339 211 H C 0.765 176.324 175.328 0.384 0.000 1.131 211 H CA -0.361 55.844 56.048 0.261 0.000 1.301 211 H CB 2.644 32.480 29.762 0.123 0.000 1.476 211 H HN 0.628 nan 8.280 nan 0.000 0.529 212 V N 3.278 123.438 119.914 0.410 0.000 2.358 212 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 212 V C 2.425 178.571 176.094 0.086 0.000 1.047 212 V CA 2.004 64.469 62.300 0.275 0.000 1.035 212 V CB -0.437 31.531 31.823 0.242 0.000 0.658 212 V HN 0.708 nan 8.190 nan 0.000 0.452 213 R N 0.090 120.653 120.500 0.105 0.000 2.316 213 R HA -0.065 4.275 4.340 -0.000 0.000 0.202 213 R C 0.728 177.033 176.300 0.008 0.000 1.029 213 R CA 1.355 57.478 56.100 0.038 0.000 1.018 213 R CB -0.378 29.945 30.300 0.038 0.000 0.888 213 R HN 0.376 nan 8.270 nan 0.000 0.471 214 D N 0.566 120.985 120.400 0.032 0.000 2.369 214 D HA 0.088 4.727 4.640 -0.000 0.000 0.211 214 D C 0.010 176.257 176.300 -0.088 0.000 1.077 214 D CA 0.065 54.068 54.000 0.004 0.000 0.842 214 D CB 0.373 41.225 40.800 0.087 0.000 0.947 214 D HN 0.108 nan 8.370 nan 0.000 0.509 215 L N 1.870 122.974 121.223 -0.197 0.000 2.260 215 L HA 0.169 4.509 4.340 -0.000 0.000 0.289 215 L C 0.122 176.842 176.870 -0.251 0.000 1.057 215 L CA -0.158 54.443 54.840 -0.399 0.000 0.811 215 L CB 0.812 42.342 42.059 -0.880 0.000 1.184 215 L HN -0.090 nan 8.230 nan 0.000 0.429 216 D N 4.261 124.550 120.400 -0.184 0.000 2.703 216 D HA -0.124 4.516 4.640 -0.000 0.000 0.225 216 D C -0.170 176.088 176.300 -0.070 0.000 1.119 216 D CA 0.873 54.816 54.000 -0.093 0.000 0.845 216 D CB 0.851 41.618 40.800 -0.055 0.000 1.182 216 D HN 0.556 nan 8.370 nan 0.000 0.493 217 Q N 2.504 122.292 119.800 -0.020 0.000 2.139 217 Q HA 0.219 4.559 4.340 -0.000 0.000 0.301 217 Q C 0.546 176.583 176.000 0.061 0.000 0.874 217 Q CA -0.204 55.609 55.803 0.015 0.000 1.116 217 Q CB 1.284 30.013 28.738 -0.016 0.000 1.278 217 Q HN 0.573 nan 8.270 nan 0.000 0.426 218 G N -0.023 108.829 108.800 0.086 0.000 3.774 218 G HA2 0.099 4.059 3.960 -0.000 0.000 0.287 218 G HA3 0.099 4.059 3.960 -0.000 0.000 0.287 218 G C -0.144 174.831 174.900 0.125 0.000 1.030 218 G CA -0.236 44.911 45.100 0.079 0.000 0.824 218 G HN 0.166 nan 8.290 nan 0.000 0.518 219 F N 1.790 121.779 119.950 0.066 0.000 2.578 219 F HA 0.359 4.886 4.527 -0.000 0.000 0.376 219 F C 1.110 176.957 175.800 0.079 0.000 1.085 219 F CA 0.922 58.983 58.000 0.102 0.000 1.260 219 F CB 0.704 39.840 39.000 0.228 0.000 1.095 219 F HN 0.109 nan 8.300 nan 0.000 0.573 220 N N 3.645 122.006 118.700 -0.565 0.000 2.332 220 N HA 0.274 5.013 4.740 -0.000 0.000 0.190 220 N C 1.032 176.276 175.510 -0.444 0.000 1.117 220 N CA 0.283 53.116 53.050 -0.361 0.000 0.883 220 N CB -0.526 37.818 38.487 -0.238 0.000 1.089 220 N HN 0.798 nan 8.380 nan 0.000 0.480 221 G N -0.033 108.218 108.800 -0.914 0.000 2.479 221 G HA2 0.363 4.323 3.960 -0.000 0.000 0.275 221 G HA3 0.363 4.323 3.960 -0.000 0.000 0.275 221 G C 0.641 175.509 174.900 -0.052 0.000 1.421 221 G CA 0.820 45.639 45.100 -0.468 0.000 1.059 221 G HN 0.789 nan 8.290 nan 0.000 0.535 222 T N -3.203 111.402 114.554 0.085 0.000 2.918 222 T HA 0.374 4.724 4.350 -0.000 0.000 0.283 222 T C 1.396 176.214 174.700 0.197 0.000 1.001 222 T CA -0.398 61.760 62.100 0.097 0.000 1.041 222 T CB 1.846 70.698 68.868 -0.026 0.000 1.028 222 T HN 0.459 nan 8.240 nan 0.000 0.511 223 R N 0.890 121.418 120.500 0.048 0.000 2.113 223 R HA -0.188 4.152 4.340 -0.000 0.000 0.244 223 R C 2.234 178.446 176.300 -0.146 0.000 1.142 223 R CA 2.507 58.568 56.100 -0.065 0.000 0.953 223 R CB -1.103 29.099 30.300 -0.163 0.000 0.860 223 R HN 0.950 nan 8.270 nan 0.000 0.438 224 E N 0.130 120.025 120.200 -0.508 0.000 2.085 224 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 224 E C 1.723 178.193 176.600 -0.216 0.000 0.994 224 E CA 1.755 57.657 56.400 -0.831 0.000 0.801 224 E CB -0.114 28.764 29.700 -1.370 0.000 0.743 224 E HN 0.580 nan 8.360 nan 0.000 0.453 225 E N -0.390 119.786 120.200 -0.040 0.000 2.118 225 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 225 E C 1.583 178.327 176.600 0.240 0.000 0.992 225 E CA 1.161 57.640 56.400 0.132 0.000 0.804 225 E CB -0.270 29.555 29.700 0.210 0.000 0.741 225 E HN 0.462 nan 8.360 nan 0.000 0.458 226 W N 1.127 122.457 121.300 0.050 0.000 2.355 226 W HA -0.231 4.429 4.660 -0.000 0.000 0.309 226 W C 2.406 178.883 176.519 -0.070 0.000 1.206 226 W CA 2.046 59.241 57.345 -0.251 0.000 1.284 226 W CB -0.185 29.013 29.460 -0.437 0.000 1.145 226 W HN 0.037 nan 8.180 nan 0.000 0.502 227 A N 0.631 123.692 122.820 0.402 0.000 1.902 227 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 227 A C 1.934 179.654 177.584 0.227 0.000 1.181 227 A CA 3.086 55.373 52.037 0.417 0.000 0.623 227 A CB -1.465 17.727 19.000 0.320 0.000 0.818 227 A HN 0.280 nan 8.150 nan 0.000 0.443 228 K N -0.749 119.726 120.400 0.126 0.000 2.103 228 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 228 K C 2.366 178.985 176.600 0.031 0.000 1.052 228 K CA 1.853 58.188 56.287 0.081 0.000 0.945 228 K CB -1.260 31.276 32.500 0.060 0.000 0.722 228 K HN 0.469 nan 8.250 nan 0.000 0.443 229 S N -0.831 114.857 115.700 -0.020 0.000 2.382 229 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 229 S C 1.921 176.434 174.600 -0.146 0.000 1.027 229 S CA 1.518 59.662 58.200 -0.092 0.000 0.991 229 S CB -0.478 62.635 63.200 -0.145 0.000 0.823 229 S HN 0.657 nan 8.310 nan 0.000 0.469 230 Y N 1.368 121.454 120.300 -0.356 0.000 2.200 230 Y HA -0.030 4.520 4.550 -0.000 0.000 0.290 230 Y C 1.827 177.750 175.900 0.037 0.000 1.137 230 Y CA 1.214 59.142 58.100 -0.286 0.000 1.163 230 Y CB -0.508 37.699 38.460 -0.422 0.000 0.988 230 Y HN 0.214 nan 8.280 nan 0.000 0.518 231 L N 0.608 121.782 121.223 -0.082 0.000 2.083 231 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 231 L C 2.698 179.550 176.870 -0.030 0.000 1.083 231 L CA 1.955 56.757 54.840 -0.063 0.000 0.752 231 L CB -1.679 40.418 42.059 0.063 0.000 0.899 231 L HN 0.183 nan 8.230 nan 0.000 0.433 232 K N -1.324 119.065 120.400 -0.017 0.000 2.026 232 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 232 K C 2.301 178.903 176.600 0.004 0.000 1.048 232 K CA 1.654 57.944 56.287 0.005 0.000 0.929 232 K CB -0.620 31.889 32.500 0.014 0.000 0.713 232 K HN 0.634 nan 8.250 nan 0.000 0.439 233 H N -0.722 118.272 119.070 -0.127 0.000 2.265 233 H HA -0.106 4.450 4.556 -0.000 0.000 0.295 233 H C 1.855 177.112 175.328 -0.117 0.000 1.084 233 H CA 2.651 58.626 56.048 -0.122 0.000 1.261 233 H CB -0.809 28.869 29.762 -0.139 0.000 1.360 233 H HN 0.418 nan 8.280 nan 0.000 0.487 234 F N 0.147 119.806 119.950 -0.486 0.000 2.065 234 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 234 F C 2.473 178.194 175.800 -0.131 0.000 1.112 234 F CA 1.962 59.722 58.000 -0.401 0.000 1.212 234 F CB -0.674 38.030 39.000 -0.493 0.000 0.975 234 F HN 0.086 nan 8.300 nan 0.000 0.476 235 V N -0.098 119.808 119.914 -0.013 0.000 2.343 235 V HA -0.326 3.793 4.120 -0.000 0.000 0.247 235 V C 2.278 178.297 176.094 -0.127 0.000 1.051 235 V CA 2.383 64.655 62.300 -0.047 0.000 1.036 235 V CB -1.076 30.775 31.823 0.046 0.000 0.654 235 V HN 0.477 nan 8.190 nan 0.000 0.451 236 T N -0.845 113.643 114.554 -0.111 0.000 2.720 236 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 236 T C 1.935 176.552 174.700 -0.138 0.000 1.037 236 T CA 1.386 63.426 62.100 -0.100 0.000 1.144 236 T CB -0.251 68.583 68.868 -0.057 0.000 0.864 236 T HN 0.356 nan 8.240 nan 0.000 0.444 237 Q N 0.353 120.033 119.800 -0.200 0.000 2.187 237 Q HA 0.235 4.575 4.340 -0.000 0.000 0.199 237 Q C 2.642 178.611 176.000 -0.051 0.000 0.957 237 Q CA 1.076 56.824 55.803 -0.091 0.000 0.857 237 Q CB -0.614 28.040 28.738 -0.139 0.000 0.929 237 Q HN 0.580 nan 8.270 nan 0.000 0.453 238 A N 0.921 123.608 122.820 -0.222 0.000 1.969 238 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 238 A C 1.956 179.252 177.584 -0.480 0.000 1.169 238 A CA 1.357 53.022 52.037 -0.621 0.000 0.635 238 A CB -0.300 18.364 19.000 -0.560 0.000 0.810 238 A HN 0.357 nan 8.150 nan 0.000 0.445 239 E N -0.713 119.318 120.200 -0.281 0.000 2.106 239 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 239 E C 2.261 178.747 176.600 -0.190 0.000 0.984 239 E CA 0.956 57.233 56.400 -0.205 0.000 0.806 239 E CB -0.092 29.529 29.700 -0.132 0.000 0.750 239 E HN 0.484 nan 8.360 nan 0.000 0.458 240 Q N 0.470 120.169 119.800 -0.168 0.000 2.061 240 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 240 Q C 2.197 178.091 176.000 -0.178 0.000 0.984 240 Q CA 1.351 57.080 55.803 -0.124 0.000 0.846 240 Q CB -0.355 28.349 28.738 -0.057 0.000 0.902 240 Q HN 0.037 nan 8.270 nan 0.000 0.421 241 R N 0.771 121.075 120.500 -0.326 0.000 2.081 241 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 241 R C 2.021 178.131 176.300 -0.317 0.000 1.131 241 R CA 1.694 57.534 56.100 -0.433 0.000 0.960 241 R CB -0.818 28.812 30.300 -1.117 0.000 0.856 241 R HN 0.225 nan 8.270 nan 0.000 0.436 242 A N 0.679 123.297 122.820 -0.336 0.000 1.851 242 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 242 A C 2.351 179.853 177.584 -0.137 0.000 1.195 242 A CA 1.844 53.749 52.037 -0.221 0.000 0.622 242 A CB -0.826 18.046 19.000 -0.214 0.000 0.831 242 A HN 0.375 nan 8.150 nan 0.000 0.444 243 I N 0.037 120.529 120.570 -0.130 0.000 2.145 243 I HA -0.299 3.871 4.170 -0.000 0.000 0.244 243 I C 2.830 178.893 176.117 -0.091 0.000 1.075 243 I CA 1.862 63.106 61.300 -0.094 0.000 1.332 243 I CB -0.202 37.747 38.000 -0.085 0.000 1.033 243 I HN 0.489 nan 8.210 nan 0.000 0.410 244 S N 0.293 115.929 115.700 -0.107 0.000 2.474 244 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 244 S C 1.977 176.490 174.600 -0.146 0.000 0.997 244 S CA 0.891 59.023 58.200 -0.113 0.000 0.949 244 S CB -0.177 62.966 63.200 -0.095 0.000 0.766 244 S HN 0.348 nan 8.310 nan 0.000 0.517 245 M N 0.400 119.948 119.600 -0.086 0.000 2.288 245 M HA 0.021 4.501 4.480 -0.000 0.000 0.266 245 M C 1.616 177.904 176.300 -0.020 0.000 1.072 245 M CA 0.823 56.123 55.300 -0.001 0.000 1.132 245 M CB -0.304 32.378 32.600 0.137 0.000 1.386 245 M HN 0.331 nan 8.290 nan 0.000 0.432 246 I N 0.699 121.250 120.570 -0.031 0.000 2.179 246 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 246 I C 1.905 177.996 176.117 -0.045 0.000 1.088 246 I CA 1.677 62.969 61.300 -0.013 0.000 1.357 246 I CB -1.505 36.483 38.000 -0.020 0.000 1.051 246 I HN 0.319 nan 8.210 nan 0.000 0.409 247 D N 0.450 120.795 120.400 -0.092 0.000 2.224 247 D HA -0.157 4.483 4.640 -0.000 0.000 0.205 247 D C 2.153 178.346 176.300 -0.179 0.000 0.965 247 D CA 0.916 54.849 54.000 -0.111 0.000 0.852 247 D CB 0.288 41.026 40.800 -0.103 0.000 0.947 247 D HN 0.360 nan 8.370 nan 0.000 0.494 248 K N -0.498 119.720 120.400 -0.303 0.000 2.128 248 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 248 K C 0.941 177.217 176.600 -0.540 0.000 1.050 248 K CA 0.674 56.619 56.287 -0.570 0.000 0.966 248 K CB 0.301 32.221 32.500 -0.967 0.000 0.759 248 K HN -0.008 nan 8.250 nan 0.000 0.454 249 F N -1.226 118.792 119.950 0.113 0.000 2.746 249 F HA 0.178 4.705 4.527 -0.000 0.000 0.320 249 F C 1.090 177.057 175.800 0.278 0.000 1.097 249 F CA -0.305 57.839 58.000 0.240 0.000 1.195 249 F CB 0.735 39.824 39.000 0.148 0.000 1.056 249 F HN -0.219 nan 8.300 nan 0.000 0.562 250 V N -0.360 119.711 119.914 0.261 0.000 2.854 250 V HA -0.016 4.104 4.120 -0.000 0.000 0.236 250 V C 2.272 178.454 176.094 0.147 0.000 1.157 250 V CA 0.905 63.336 62.300 0.218 0.000 1.187 250 V CB -0.025 31.872 31.823 0.123 0.000 0.949 250 V HN 0.136 nan 8.190 nan 0.000 0.488 251 K N 1.483 121.907 120.400 0.039 0.000 2.097 251 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 251 K C -0.587 175.978 176.600 -0.059 0.000 1.049 251 K CA 2.012 58.292 56.287 -0.011 0.000 0.933 251 K CB -1.042 31.431 32.500 -0.045 0.000 0.717 251 K HN 0.396 nan 8.250 nan 0.000 0.442 252 P HA -0.033 nan 4.420 nan 0.000 0.233 252 P C 0.095 177.150 177.300 -0.408 0.000 1.167 252 P CA 0.923 63.784 63.100 -0.399 0.000 0.770 252 P CB 0.112 31.383 31.700 -0.716 0.000 0.837 253 F N -1.748 118.312 119.950 0.182 0.000 2.746 253 F HA 0.238 4.764 4.527 -0.000 0.000 0.313 253 F C 2.391 178.367 175.800 0.292 0.000 1.095 253 F CA 0.032 58.214 58.000 0.303 0.000 1.224 253 F CB -0.511 38.587 39.000 0.163 0.000 1.060 253 F HN -0.282 nan 8.300 nan 0.000 0.584 254 K N 1.881 122.446 120.400 0.275 0.000 2.211 254 K HA -0.223 4.097 4.320 -0.000 0.000 0.204 254 K C 1.710 178.373 176.600 0.106 0.000 1.047 254 K CA 2.022 58.409 56.287 0.167 0.000 0.935 254 K CB -1.268 31.285 32.500 0.088 0.000 0.728 254 K HN 0.579 nan 8.250 nan 0.000 0.452 255 K N -0.833 119.579 120.400 0.021 0.000 2.103 255 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 255 K C 1.876 178.374 176.600 -0.169 0.000 1.048 255 K CA 1.807 57.999 56.287 -0.159 0.000 0.930 255 K CB -0.597 31.683 32.500 -0.368 0.000 0.716 255 K HN 0.545 nan 8.250 nan 0.000 0.444 256 Y N 1.808 122.155 120.300 0.078 0.000 2.571 256 Y HA 0.130 4.679 4.550 -0.000 0.000 0.294 256 Y C 1.415 177.346 175.900 0.052 0.000 1.141 256 Y CA 0.010 58.153 58.100 0.072 0.000 1.308 256 Y CB -0.247 38.275 38.460 0.103 0.000 1.002 256 Y HN 0.207 nan 8.280 nan 0.000 0.551 257 I N 0.000 120.671 120.570 0.168 0.000 2.984 257 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 257 I CA 0.000 61.367 61.300 0.111 0.000 1.566 257 I CB 0.000 38.069 38.000 0.115 0.000 1.214 257 I HN 0.000 nan 8.210 nan 0.000 0.494