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 2pxj_1_B DATA FIRST_RESID 10 DATA SEQUENCE PSARIMTFYP TMEEFRNFSR YIAYIESQGA HRAGLAKVVP PKEWKPRASY DATA SEQUENCE DDIDDLVIPA PIQQLVTGQS GLFTQYNIQK KAMTVREFRK IANSDKYCTP DATA SEQUENCE RYSEFEELER KYWKNLTFNP PIYGADVNGT LYEKHVDEWN IGRLRTILDL DATA SEQUENCE VEKESGITIE GVNTPYLYFG MWKTSFAWHT EDMDLYSINY LHFGEPKSWY DATA SEQUENCE SVPPEHGKRL ERLAKGFFPG SAQSCEAFLR HKMTLISPLM LKKYGIPFDK DATA SEQUENCE VTQEAGEFMI TFPYGYHAGF NHGFNCAEST NFATRRWIEY GKQAVLCSCR DATA SEQUENCE KDMVKISMDV FVRKFQPERY KLWKAGKDNT VIDHTLP 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.291 177.300 -0.015 0.000 1.155 10 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 10 P CB 0.000 31.703 31.700 0.005 0.000 0.726 11 S N -0.944 114.747 115.700 -0.015 0.000 2.574 11 S HA 0.558 5.035 4.470 0.013 0.000 0.242 11 S C 0.486 175.057 174.600 -0.048 0.000 0.982 11 S CA 0.501 58.682 58.200 -0.031 0.000 0.977 11 S CB -0.863 62.318 63.200 -0.031 0.000 0.814 11 S HN 0.691 nan 8.310 nan 0.000 0.464 12 A N 1.316 124.118 122.820 -0.029 0.000 2.643 12 A HA 0.480 4.808 4.320 0.013 0.000 0.295 12 A C 0.291 177.869 177.584 -0.011 0.000 1.065 12 A CA -0.548 51.469 52.037 -0.033 0.000 0.986 12 A CB 0.230 19.237 19.000 0.012 0.000 1.212 12 A HN 0.400 nan 8.150 nan 0.000 0.516 13 R N -0.115 120.372 120.500 -0.021 0.000 2.486 13 R HA 0.498 4.845 4.340 0.013 0.000 0.286 13 R C -0.523 175.772 176.300 -0.009 0.000 0.999 13 R CA -0.770 55.325 56.100 -0.008 0.000 0.993 13 R CB 1.300 31.588 30.300 -0.020 0.000 1.084 13 R HN 0.388 nan 8.270 nan 0.000 0.487 14 I N 3.884 124.463 120.570 0.016 0.000 2.845 14 I HA -0.159 4.019 4.170 0.013 0.000 0.290 14 I C 0.519 176.627 176.117 -0.016 0.000 1.202 14 I CA 1.161 62.473 61.300 0.020 0.000 1.406 14 I CB 0.004 38.020 38.000 0.027 0.000 1.383 14 I HN 0.337 nan 8.210 nan 0.000 0.549 15 M N 5.713 125.307 119.600 -0.010 0.000 2.478 15 M HA 0.410 4.897 4.480 0.013 0.000 0.327 15 M C -0.146 176.075 176.300 -0.132 0.000 1.187 15 M CA -0.378 54.846 55.300 -0.126 0.000 1.022 15 M CB 1.734 34.210 32.600 -0.206 0.000 1.629 15 M HN 0.414 nan 8.290 nan 0.000 0.461 16 T N 1.941 116.330 114.554 -0.275 0.000 2.824 16 T HA 0.691 5.049 4.350 0.013 0.000 0.282 16 T C -1.125 173.389 174.700 -0.310 0.000 0.993 16 T CA -0.423 61.581 62.100 -0.160 0.000 0.967 16 T CB 0.708 69.544 68.868 -0.053 0.000 0.960 16 T HN 0.280 nan 8.240 nan 0.000 0.441 17 F N 1.532 121.502 119.950 0.033 0.000 2.522 17 F HA 0.543 5.077 4.527 0.013 0.000 0.324 17 F C -0.637 175.157 175.800 -0.009 0.000 1.077 17 F CA -1.120 56.987 58.000 0.179 0.000 0.944 17 F CB 1.515 40.699 39.000 0.307 0.000 1.175 17 F HN 0.498 nan 8.300 nan 0.000 0.468 18 Y N 2.720 123.198 120.300 0.297 0.000 2.863 18 Y HA 0.341 4.900 4.550 0.014 0.000 0.348 18 Y C -2.282 173.679 175.900 0.102 0.000 1.028 18 Y CA -2.677 55.497 58.100 0.124 0.000 1.213 18 Y CB 0.132 38.627 38.460 0.058 0.000 1.120 18 Y HN 0.261 nan 8.280 nan 0.000 0.598 19 P HA 0.138 nan 4.420 nan 0.000 0.279 19 P C 0.099 177.325 177.300 -0.123 0.000 1.239 19 P CA -0.258 62.787 63.100 -0.092 0.000 0.789 19 P CB 1.540 32.845 31.700 -0.659 0.000 0.933 20 T N -0.523 113.995 114.554 -0.059 0.000 2.813 20 T HA 0.104 4.462 4.350 0.013 0.000 0.297 20 T C 1.329 175.997 174.700 -0.054 0.000 1.036 20 T CA -0.576 61.498 62.100 -0.042 0.000 1.044 20 T CB 0.362 69.225 68.868 -0.008 0.000 0.993 20 T HN 0.248 nan 8.240 nan 0.000 0.535 21 M N 0.470 120.058 119.600 -0.021 0.000 2.260 21 M HA -0.073 4.415 4.480 0.013 0.000 0.261 21 M C 2.036 178.376 176.300 0.067 0.000 1.066 21 M CA 1.533 56.857 55.300 0.040 0.000 1.082 21 M CB -1.017 31.621 32.600 0.063 0.000 1.388 21 M HN 0.738 nan 8.290 nan 0.000 0.419 22 E N 0.251 120.468 120.200 0.029 0.000 2.072 22 E HA -0.168 4.190 4.350 0.013 0.000 0.191 22 E C 1.910 178.514 176.600 0.006 0.000 0.985 22 E CA 1.521 57.934 56.400 0.021 0.000 0.801 22 E CB -0.182 29.523 29.700 0.009 0.000 0.750 22 E HN 0.690 nan 8.360 nan 0.000 0.452 23 E N -0.437 119.749 120.200 -0.023 0.000 2.107 23 E HA -0.124 4.234 4.350 0.013 0.000 0.191 23 E C 1.909 178.443 176.600 -0.110 0.000 0.982 23 E CA 0.399 56.768 56.400 -0.051 0.000 0.809 23 E CB -0.258 29.394 29.700 -0.079 0.000 0.756 23 E HN 0.125 nan 8.360 nan 0.000 0.459 24 F N 2.292 122.040 119.950 -0.335 0.000 2.269 24 F HA -0.123 4.411 4.527 0.012 0.000 0.301 24 F C 2.303 178.076 175.800 -0.046 0.000 1.082 24 F CA 1.217 58.995 58.000 -0.370 0.000 1.360 24 F CB 0.005 38.691 39.000 -0.523 0.000 1.041 24 F HN -0.202 nan 8.300 nan 0.000 0.512 25 R N 0.268 120.754 120.500 -0.023 0.000 2.096 25 R HA -0.147 4.201 4.340 0.013 0.000 0.235 25 R C 0.503 176.776 176.300 -0.045 0.000 1.127 25 R CA 1.105 57.191 56.100 -0.024 0.000 0.968 25 R CB -0.351 29.967 30.300 0.031 0.000 0.861 25 R HN 0.103 nan 8.270 nan 0.000 0.440 26 N N 0.670 119.350 118.700 -0.034 0.000 2.589 26 N HA -0.041 4.707 4.740 0.013 0.000 0.232 26 N C 0.152 175.602 175.510 -0.100 0.000 1.015 26 N CA -0.121 52.896 53.050 -0.054 0.000 0.931 26 N CB 0.569 39.033 38.487 -0.038 0.000 1.150 26 N HN 0.043 nan 8.380 nan 0.000 0.512 27 F N 3.683 123.410 119.950 -0.373 0.000 2.025 27 F HA -0.274 4.263 4.527 0.017 0.000 0.297 27 F C 2.463 177.941 175.800 -0.538 0.000 1.132 27 F CA 2.400 59.985 58.000 -0.691 0.000 1.191 27 F CB -0.471 37.924 39.000 -1.009 0.000 0.963 27 F HN 0.572 nan 8.300 nan 0.000 0.481 28 S N 0.401 115.841 115.700 -0.434 0.000 2.383 28 S HA -0.282 4.195 4.470 0.013 0.000 0.229 28 S C 2.268 176.655 174.600 -0.354 0.000 1.030 28 S CA 1.303 59.237 58.200 -0.443 0.000 1.002 28 S CB -0.898 62.179 63.200 -0.205 0.000 0.829 28 S HN 0.578 nan 8.310 nan 0.000 0.467 29 R N -0.472 119.895 120.500 -0.221 0.000 2.066 29 R HA -0.102 4.246 4.340 0.013 0.000 0.232 29 R C 2.273 178.521 176.300 -0.086 0.000 1.131 29 R CA 1.431 57.462 56.100 -0.116 0.000 0.955 29 R CB -0.544 29.727 30.300 -0.049 0.000 0.851 29 R HN 0.517 nan 8.270 nan 0.000 0.432 30 Y N 1.049 121.209 120.300 -0.233 0.000 2.224 30 Y HA -0.177 4.380 4.550 0.012 0.000 0.289 30 Y C 2.030 177.810 175.900 -0.201 0.000 1.146 30 Y CA 1.158 59.180 58.100 -0.130 0.000 1.182 30 Y CB -0.038 38.406 38.460 -0.027 0.000 0.983 30 Y HN 0.051 nan 8.280 nan 0.000 0.524 31 I N -0.151 120.145 120.570 -0.458 0.000 2.179 31 I HA -0.299 3.879 4.170 0.013 0.000 0.242 31 I C 2.606 178.559 176.117 -0.274 0.000 1.088 31 I CA 1.573 62.597 61.300 -0.461 0.000 1.357 31 I CB -1.878 35.717 38.000 -0.674 0.000 1.051 31 I HN 0.269 nan 8.210 nan 0.000 0.409 32 A N -0.126 122.555 122.820 -0.232 0.000 1.972 32 A HA -0.276 4.052 4.320 0.013 0.000 0.219 32 A C 2.347 179.849 177.584 -0.137 0.000 1.169 32 A CA 1.494 53.444 52.037 -0.144 0.000 0.635 32 A CB -1.005 17.932 19.000 -0.105 0.000 0.810 32 A HN 0.494 nan 8.150 nan 0.000 0.446 33 Y N 1.491 121.613 120.300 -0.296 0.000 2.133 33 Y HA -0.180 4.378 4.550 0.012 0.000 0.287 33 Y C 2.086 177.750 175.900 -0.394 0.000 1.134 33 Y CA 1.713 59.621 58.100 -0.319 0.000 1.133 33 Y CB -0.456 37.770 38.460 -0.389 0.000 0.987 33 Y HN 0.407 nan 8.280 nan 0.000 0.502 34 I N -1.473 118.577 120.570 -0.865 0.000 2.361 34 I HA -0.207 3.971 4.170 0.013 0.000 0.251 34 I C 1.730 177.579 176.117 -0.447 0.000 1.133 34 I CA 1.964 62.636 61.300 -1.047 0.000 1.413 34 I CB -0.633 36.644 38.000 -1.206 0.000 1.073 34 I HN 0.254 nan 8.210 nan 0.000 0.424 35 E N 1.816 121.862 120.200 -0.256 0.000 2.152 35 E HA -0.147 4.211 4.350 0.013 0.000 0.192 35 E C 2.417 178.965 176.600 -0.085 0.000 0.983 35 E CA 1.506 57.850 56.400 -0.094 0.000 0.818 35 E CB -0.104 29.466 29.700 -0.216 0.000 0.758 35 E HN 0.757 nan 8.360 nan 0.000 0.467 36 S N 0.817 116.401 115.700 -0.194 0.000 2.447 36 S HA -0.111 4.366 4.470 0.013 0.000 0.233 36 S C 1.702 176.226 174.600 -0.128 0.000 1.006 36 S CA 0.681 58.801 58.200 -0.133 0.000 0.957 36 S CB 0.062 63.190 63.200 -0.120 0.000 0.773 36 S HN 0.093 nan 8.310 nan 0.000 0.507 37 Q N 0.628 120.301 119.800 -0.210 0.000 2.320 37 Q HA 0.298 4.646 4.340 0.013 0.000 0.201 37 Q C 1.293 177.286 176.000 -0.011 0.000 0.910 37 Q CA 0.567 56.307 55.803 -0.104 0.000 0.946 37 Q CB 0.051 28.741 28.738 -0.080 0.000 1.062 37 Q HN 0.789 nan 8.270 nan 0.000 0.503 38 G N 0.746 109.551 108.800 0.007 0.000 2.147 38 G HA2 -0.351 3.617 3.960 0.013 0.000 0.244 38 G HA3 -0.351 3.617 3.960 0.013 0.000 0.244 38 G C 0.973 175.727 174.900 -0.244 0.000 1.005 38 G CA 0.548 45.572 45.100 -0.127 0.000 0.713 38 G HN 0.471 nan 8.290 nan 0.000 0.515 39 A N 0.508 123.288 122.820 -0.067 0.000 1.972 39 A HA -0.007 4.321 4.320 0.013 0.000 0.219 39 A C 2.058 179.300 177.584 -0.570 0.000 1.169 39 A CA 2.132 54.119 52.037 -0.083 0.000 0.635 39 A CB -0.662 18.437 19.000 0.164 0.000 0.810 39 A HN 1.191 nan 8.150 nan 0.000 0.446 40 H N -0.707 117.777 119.070 -0.976 0.000 2.491 40 H HA 0.005 4.569 4.556 0.013 0.000 0.290 40 H C 1.648 176.633 175.328 -0.571 0.000 1.050 40 H CA 1.115 56.303 56.048 -1.432 0.000 1.309 40 H CB -0.454 28.746 29.762 -0.936 0.000 1.392 40 H HN 0.353 nan 8.280 nan 0.000 0.554 41 R N 1.146 121.150 120.500 -0.827 0.000 2.105 41 R HA -0.010 4.337 4.340 0.013 0.000 0.239 41 R C 2.404 178.595 176.300 -0.182 0.000 1.135 41 R CA 1.268 57.112 56.100 -0.427 0.000 0.967 41 R CB -0.760 29.317 30.300 -0.372 0.000 0.861 41 R HN 0.498 nan 8.270 nan 0.000 0.442 42 A N -0.346 122.382 122.820 -0.153 0.000 2.119 42 A HA 0.183 4.510 4.320 0.013 0.000 0.216 42 A C 1.683 179.312 177.584 0.076 0.000 1.152 42 A CA 1.299 53.333 52.037 -0.004 0.000 0.708 42 A CB -0.177 18.832 19.000 0.016 0.000 0.805 42 A HN 0.460 nan 8.150 nan 0.000 0.460 43 G N -2.036 106.794 108.800 0.050 0.000 2.205 43 G HA2 -0.207 3.760 3.960 0.013 0.000 0.261 43 G HA3 -0.207 3.760 3.960 0.013 0.000 0.261 43 G C 0.063 175.167 174.900 0.340 0.000 0.980 43 G CA 0.474 45.693 45.100 0.198 0.000 0.632 43 G HN 0.825 nan 8.290 nan 0.000 0.533 44 L N -0.129 121.271 121.223 0.295 0.000 2.482 44 L HA 0.737 5.085 4.340 0.013 0.000 0.263 44 L C -0.634 176.375 176.870 0.232 0.000 0.957 44 L CA -0.281 54.672 54.840 0.190 0.000 0.836 44 L CB 2.060 44.147 42.059 0.045 0.000 1.324 44 L HN 0.699 nan 8.230 nan 0.000 0.406 45 A N 3.758 126.706 122.820 0.214 0.000 2.539 45 A HA 0.661 4.988 4.320 0.013 0.000 0.296 45 A C -1.672 175.969 177.584 0.095 0.000 1.073 45 A CA -0.676 51.513 52.037 0.252 0.000 0.700 45 A CB 2.333 21.653 19.000 0.534 0.000 1.296 45 A HN 0.615 nan 8.150 nan 0.000 0.405 46 K N 1.017 121.482 120.400 0.109 0.000 2.207 46 K HA 0.706 5.034 4.320 0.013 0.000 0.255 46 K C -1.746 174.941 176.600 0.144 0.000 0.941 46 K CA -0.435 55.873 56.287 0.035 0.000 0.825 46 K CB 1.744 34.203 32.500 -0.068 0.000 1.119 46 K HN 0.441 nan 8.250 nan 0.000 0.430 47 V N 4.374 124.367 119.914 0.132 0.000 2.447 47 V HA 0.219 4.347 4.120 0.013 0.000 0.292 47 V C -0.685 175.385 176.094 -0.040 0.000 1.021 47 V CA -1.000 61.367 62.300 0.112 0.000 0.850 47 V CB 1.590 33.524 31.823 0.186 0.000 1.005 47 V HN 0.547 nan 8.190 nan 0.000 0.426 48 V N 8.301 128.053 119.914 -0.270 0.000 2.385 48 V HA 0.317 4.444 4.120 0.013 0.000 0.269 48 V C -1.695 174.200 176.094 -0.332 0.000 1.043 48 V CA -1.447 60.669 62.300 -0.306 0.000 0.906 48 V CB 1.481 32.985 31.823 -0.533 0.000 0.995 48 V HN 0.691 nan 8.190 nan 0.000 0.467 49 P HA 0.235 nan 4.420 nan 0.000 0.274 49 P C -2.627 174.358 177.300 -0.524 0.000 1.231 49 P CA -1.781 60.815 63.100 -0.841 0.000 0.790 49 P CB 0.210 31.340 31.700 -0.950 0.000 0.951 50 P HA -0.077 nan 4.420 nan 0.000 0.261 50 P C 1.058 178.308 177.300 -0.084 0.000 1.173 50 P CA 0.306 63.256 63.100 -0.250 0.000 0.760 50 P CB 0.450 32.012 31.700 -0.230 0.000 0.783 51 K N 3.020 123.411 120.400 -0.015 0.000 2.242 51 K HA -0.221 4.107 4.320 0.013 0.000 0.206 51 K C 0.688 177.319 176.600 0.051 0.000 1.045 51 K CA 1.943 58.249 56.287 0.031 0.000 0.930 51 K CB -0.525 31.994 32.500 0.032 0.000 0.726 51 K HN 0.383 nan 8.250 nan 0.000 0.462 52 E N -0.110 120.122 120.200 0.053 0.000 2.476 52 E HA 0.012 4.369 4.350 0.013 0.000 0.191 52 E C -0.265 176.387 176.600 0.086 0.000 1.064 52 E CA -0.131 56.303 56.400 0.056 0.000 0.866 52 E CB -0.331 29.396 29.700 0.046 0.000 0.952 52 E HN 0.449 nan 8.360 nan 0.000 0.492 53 W N 2.054 123.308 121.300 -0.077 0.000 2.351 53 W HA 0.459 5.125 4.660 0.011 0.000 0.311 53 W C -0.660 175.838 176.519 -0.036 0.000 1.168 53 W CA -0.604 56.703 57.345 -0.063 0.000 1.200 53 W CB 0.805 30.158 29.460 -0.177 0.000 1.221 53 W HN -0.353 nan 8.180 nan 0.000 0.519 54 K N 6.966 126.806 120.400 -0.932 0.000 2.501 54 K HA 0.280 4.608 4.320 0.013 0.000 0.252 54 K C -2.217 173.634 176.600 -1.248 0.000 0.934 54 K CA -1.691 54.051 56.287 -0.909 0.000 0.797 54 K CB 2.271 34.549 32.500 -0.370 0.000 1.270 54 K HN 0.319 nan 8.250 nan 0.000 0.431 55 P HA 0.151 nan 4.420 nan 0.000 0.267 55 P C -0.370 176.624 177.300 -0.511 0.000 1.289 55 P CA 0.088 62.646 63.100 -0.903 0.000 0.866 55 P CB 1.175 32.099 31.700 -1.295 0.000 1.309 56 R N -1.150 119.104 120.500 -0.410 0.000 2.629 56 R HA 0.605 4.952 4.340 0.013 0.000 0.266 56 R C 0.428 176.529 176.300 -0.332 0.000 1.051 56 R CA -0.235 55.649 56.100 -0.360 0.000 0.895 56 R CB 0.862 30.843 30.300 -0.532 0.000 1.246 56 R HN -0.239 nan 8.270 nan 0.000 0.459 57 A N 1.880 124.542 122.820 -0.263 0.000 1.841 57 A HA 0.080 4.407 4.320 0.013 0.000 0.214 57 A C 0.453 177.895 177.584 -0.236 0.000 1.195 57 A CA 1.696 53.617 52.037 -0.193 0.000 0.611 57 A CB -0.394 18.527 19.000 -0.133 0.000 0.835 57 A HN 0.893 nan 8.150 nan 0.000 0.443 58 S N -4.037 111.455 115.700 -0.347 0.000 2.611 58 S HA 0.570 5.048 4.470 0.013 0.000 0.268 58 S C -1.060 173.257 174.600 -0.472 0.000 1.156 58 S CA -0.558 57.448 58.200 -0.322 0.000 0.817 58 S CB 0.285 63.410 63.200 -0.125 0.000 1.122 58 S HN 0.326 nan 8.310 nan 0.000 0.466 59 Y N 1.091 121.324 120.300 -0.111 0.000 2.722 59 Y HA 0.340 4.895 4.550 0.009 0.000 0.314 59 Y C 0.552 176.365 175.900 -0.145 0.000 1.008 59 Y CA -0.817 57.197 58.100 -0.144 0.000 1.294 59 Y CB 0.144 38.413 38.460 -0.319 0.000 1.231 59 Y HN 0.709 nan 8.280 nan 0.000 0.558 60 D N -0.972 119.429 120.400 0.003 0.000 2.349 60 D HA -0.056 4.591 4.640 0.013 0.000 0.214 60 D C 0.387 176.692 176.300 0.008 0.000 1.063 60 D CA 0.546 54.546 54.000 -0.001 0.000 0.847 60 D CB 0.152 40.944 40.800 -0.013 0.000 0.933 60 D HN 0.547 nan 8.370 nan 0.000 0.513 61 D N 1.457 121.865 120.400 0.013 0.000 2.301 61 D HA -0.061 4.587 4.640 0.013 0.000 0.206 61 D C 2.259 178.585 176.300 0.043 0.000 0.979 61 D CA -0.014 53.996 54.000 0.016 0.000 0.874 61 D CB -0.729 40.072 40.800 0.000 0.000 0.968 61 D HN 0.368 nan 8.370 nan 0.000 0.510 62 I N -1.732 118.890 120.570 0.086 0.000 3.334 62 I HA 0.008 4.186 4.170 0.013 0.000 0.282 62 I C 0.893 177.057 176.117 0.078 0.000 1.313 62 I CA 0.739 62.110 61.300 0.118 0.000 1.396 62 I CB -0.208 37.940 38.000 0.246 0.000 1.054 62 I HN -0.275 nan 8.210 nan 0.000 0.495 63 D N 2.164 122.597 120.400 0.055 0.000 2.351 63 D HA -0.161 4.487 4.640 0.013 0.000 0.216 63 D C 1.353 177.654 176.300 0.002 0.000 0.968 63 D CA 1.081 55.099 54.000 0.031 0.000 0.899 63 D CB 0.047 40.858 40.800 0.019 0.000 0.907 63 D HN 0.533 nan 8.370 nan 0.000 0.514 64 D N -0.929 119.474 120.400 0.004 0.000 2.262 64 D HA 0.024 4.672 4.640 0.013 0.000 0.212 64 D C 0.463 176.749 176.300 -0.022 0.000 0.964 64 D CA -0.218 53.777 54.000 -0.007 0.000 0.875 64 D CB 0.159 40.960 40.800 0.002 0.000 0.996 64 D HN 0.070 nan 8.370 nan 0.000 0.497 65 L N 1.447 122.660 121.223 -0.017 0.000 2.667 65 L HA -0.087 4.261 4.340 0.013 0.000 0.296 65 L C -0.531 176.288 176.870 -0.084 0.000 1.252 65 L CA 0.453 55.276 54.840 -0.029 0.000 0.891 65 L CB 0.378 42.437 42.059 0.000 0.000 1.141 65 L HN -0.184 nan 8.230 nan 0.000 0.501 66 V N 7.311 127.191 119.914 -0.057 0.000 2.432 66 V HA 0.270 4.397 4.120 0.013 0.000 0.275 66 V C 0.489 176.528 176.094 -0.090 0.000 1.043 66 V CA -0.355 61.903 62.300 -0.070 0.000 0.925 66 V CB 1.235 33.035 31.823 -0.038 0.000 0.985 66 V HN 0.543 nan 8.190 nan 0.000 0.466 67 I N 8.567 129.060 120.570 -0.128 0.000 2.313 67 I HA 0.237 4.414 4.170 0.013 0.000 0.286 67 I C -1.010 175.050 176.117 -0.095 0.000 1.091 67 I CA -1.579 59.637 61.300 -0.139 0.000 1.216 67 I CB 1.637 39.508 38.000 -0.216 0.000 1.434 67 I HN 0.525 nan 8.210 nan 0.000 0.487 68 P HA -0.147 nan 4.420 nan 0.000 0.216 68 P C 0.569 177.834 177.300 -0.057 0.000 1.150 68 P CA 1.074 64.140 63.100 -0.058 0.000 0.837 68 P CB 0.454 32.124 31.700 -0.050 0.000 0.786 69 A N 0.249 123.020 122.820 -0.081 0.000 3.248 69 A HA 0.442 4.770 4.320 0.013 0.000 0.315 69 A C -2.347 175.194 177.584 -0.071 0.000 0.974 69 A CA -1.532 50.464 52.037 -0.068 0.000 0.939 69 A CB -0.159 18.799 19.000 -0.071 0.000 1.061 69 A HN 0.108 nan 8.150 nan 0.000 0.481 70 P HA 0.301 nan 4.420 nan 0.000 0.269 70 P C -0.245 177.068 177.300 0.022 0.000 1.217 70 P CA 0.345 63.433 63.100 -0.019 0.000 0.783 70 P CB 0.891 32.611 31.700 0.033 0.000 0.898 71 I N -2.313 118.297 120.570 0.067 0.000 2.647 71 I HA 0.503 4.680 4.170 0.013 0.000 0.295 71 I C -0.760 175.427 176.117 0.117 0.000 1.078 71 I CA -1.414 59.937 61.300 0.085 0.000 1.048 71 I CB 2.475 40.528 38.000 0.089 0.000 1.239 71 I HN 0.219 nan 8.210 nan 0.000 0.421 72 Q N 4.331 124.183 119.800 0.087 0.000 2.278 72 Q HA 0.341 4.688 4.340 0.013 0.000 0.257 72 Q C -1.080 174.967 176.000 0.079 0.000 0.928 72 Q CA -0.531 55.317 55.803 0.075 0.000 0.932 72 Q CB 1.456 30.227 28.738 0.055 0.000 1.221 72 Q HN 0.673 nan 8.270 nan 0.000 0.434 73 Q N 3.956 123.794 119.800 0.065 0.000 2.441 73 Q HA 0.224 4.572 4.340 0.013 0.000 0.234 73 Q C -1.056 174.962 176.000 0.031 0.000 1.078 73 Q CA -0.418 55.411 55.803 0.043 0.000 0.907 73 Q CB 0.566 29.301 28.738 -0.005 0.000 1.269 73 Q HN 0.462 nan 8.270 nan 0.000 0.502 74 L N 2.769 124.038 121.223 0.076 0.000 2.290 74 L HA 0.299 4.646 4.340 0.013 0.000 0.284 74 L C -0.341 176.594 176.870 0.109 0.000 1.078 74 L CA -0.178 54.709 54.840 0.079 0.000 0.815 74 L CB 1.432 43.546 42.059 0.092 0.000 1.162 74 L HN 0.268 nan 8.230 nan 0.000 0.435 75 V N 2.062 122.000 119.914 0.040 0.000 2.540 75 V HA 0.605 4.733 4.120 0.013 0.000 0.302 75 V C 0.000 176.156 176.094 0.104 0.000 1.035 75 V CA -0.596 61.733 62.300 0.049 0.000 0.873 75 V CB 1.928 33.663 31.823 -0.146 0.000 0.992 75 V HN 0.771 nan 8.190 nan 0.000 0.428 76 T N 2.837 117.529 114.554 0.229 0.000 2.841 76 T HA 0.868 5.226 4.350 0.013 0.000 0.283 76 T C -0.174 174.711 174.700 0.308 0.000 1.000 76 T CA 0.461 62.695 62.100 0.223 0.000 0.977 76 T CB 1.264 70.251 68.868 0.198 0.000 0.979 76 T HN 1.483 nan 8.240 nan 0.000 0.446 77 G N 2.854 111.804 108.800 0.250 0.000 2.341 77 G HA2 0.499 4.467 3.960 0.013 0.000 0.293 77 G HA3 0.499 4.467 3.960 0.013 0.000 0.293 77 G C -1.954 172.890 174.900 -0.093 0.000 1.298 77 G CA -0.262 44.870 45.100 0.053 0.000 0.868 77 G HN 1.005 nan 8.290 nan 0.000 0.540 78 Q N -2.007 117.511 119.800 -0.471 0.000 2.687 78 Q HA 0.649 4.996 4.340 0.013 0.000 0.295 78 Q C -0.099 175.618 176.000 -0.472 0.000 0.920 78 Q CA -0.261 55.352 55.803 -0.317 0.000 0.766 78 Q CB 1.015 29.672 28.738 -0.135 0.000 1.467 78 Q HN 1.729 nan 8.270 nan 0.000 0.415 79 S N -0.255 115.289 115.700 -0.259 0.000 3.614 79 S HA -0.174 4.303 4.470 0.013 0.000 0.360 79 S C 0.963 175.361 174.600 -0.337 0.000 1.023 79 S CA 1.653 59.709 58.200 -0.239 0.000 1.114 79 S CB -1.890 61.175 63.200 -0.225 0.000 0.907 79 S HN 1.851 nan 8.310 nan 0.000 0.470 80 G N -0.866 107.731 108.800 -0.338 0.000 2.184 80 G HA2 -0.293 3.674 3.960 0.013 0.000 0.264 80 G HA3 -0.293 3.674 3.960 0.013 0.000 0.264 80 G C -0.117 174.528 174.900 -0.424 0.000 0.975 80 G CA 0.409 45.358 45.100 -0.253 0.000 0.642 80 G HN 0.754 nan 8.290 nan 0.000 0.536 81 L N -0.139 120.558 121.223 -0.878 0.000 2.349 81 L HA 0.812 5.160 4.340 0.013 0.000 0.278 81 L C -0.439 176.003 176.870 -0.713 0.000 0.996 81 L CA -1.012 53.491 54.840 -0.561 0.000 0.825 81 L CB 1.288 42.982 42.059 -0.608 0.000 1.243 81 L HN 0.031 nan 8.230 nan 0.000 0.412 82 F N -0.109 119.983 119.950 0.236 0.000 2.629 82 F HA 0.634 5.169 4.527 0.013 0.000 0.316 82 F C 0.075 175.974 175.800 0.165 0.000 1.081 82 F CA -0.813 57.298 58.000 0.186 0.000 0.954 82 F CB 2.328 41.384 39.000 0.094 0.000 1.337 82 F HN 0.121 nan 8.300 nan 0.000 0.474 83 T N 0.934 115.677 114.554 0.314 0.000 2.841 83 T HA 0.327 4.685 4.350 0.013 0.000 0.285 83 T C -1.177 173.564 174.700 0.070 0.000 0.991 83 T CA -0.679 61.474 62.100 0.088 0.000 0.966 83 T CB 1.609 70.516 68.868 0.064 0.000 0.962 83 T HN 0.543 nan 8.240 nan 0.000 0.438 84 Q N 2.530 122.288 119.800 -0.071 0.000 2.290 84 Q HA 0.431 4.779 4.340 0.013 0.000 0.259 84 Q C -1.576 174.314 176.000 -0.184 0.000 0.941 84 Q CA -0.667 55.112 55.803 -0.039 0.000 0.912 84 Q CB 0.788 29.507 28.738 -0.032 0.000 1.244 84 Q HN 0.635 nan 8.270 nan 0.000 0.441 85 Y N 2.556 122.874 120.300 0.031 0.000 2.328 85 Y HA 0.326 4.883 4.550 0.012 0.000 0.337 85 Y C -0.268 175.650 175.900 0.030 0.000 0.966 85 Y CA -0.983 57.136 58.100 0.032 0.000 1.136 85 Y CB 1.312 39.791 38.460 0.032 0.000 1.170 85 Y HN 0.549 nan 8.280 nan 0.000 0.470 86 N N 4.572 123.351 118.700 0.132 0.000 2.414 86 N HA 0.355 5.103 4.740 0.013 0.000 0.256 86 N C -0.770 174.802 175.510 0.103 0.000 1.029 86 N CA -0.175 52.937 53.050 0.104 0.000 0.948 86 N CB 1.039 39.572 38.487 0.075 0.000 1.102 86 N HN 0.575 nan 8.380 nan 0.000 0.496 87 I N 1.315 121.941 120.570 0.094 0.000 2.331 87 I HA 0.174 4.352 4.170 0.013 0.000 0.292 87 I C 0.741 176.892 176.117 0.057 0.000 0.998 87 I CA -0.655 60.688 61.300 0.073 0.000 1.267 87 I CB 1.342 39.381 38.000 0.065 0.000 1.386 87 I HN 0.225 nan 8.210 nan 0.000 0.476 88 Q N 6.018 125.844 119.800 0.044 0.000 2.288 88 Q HA 0.268 4.615 4.340 0.013 0.000 0.254 88 Q C -0.997 175.020 176.000 0.028 0.000 0.932 88 Q CA -0.485 55.337 55.803 0.031 0.000 0.902 88 Q CB 0.987 29.737 28.738 0.021 0.000 1.203 88 Q HN 0.393 nan 8.270 nan 0.000 0.415 89 K N 2.785 123.201 120.400 0.025 0.000 2.281 89 K HA 0.400 4.728 4.320 0.013 0.000 0.242 89 K C -0.688 175.920 176.600 0.014 0.000 0.971 89 K CA -0.827 55.475 56.287 0.024 0.000 0.834 89 K CB 1.337 33.856 32.500 0.032 0.000 1.181 89 K HN 0.530 nan 8.250 nan 0.000 0.435 90 K N 0.832 121.239 120.400 0.013 0.000 2.440 90 K HA 0.107 4.434 4.320 0.013 0.000 0.270 90 K C 0.419 177.020 176.600 0.002 0.000 0.980 90 K CA -0.015 56.275 56.287 0.006 0.000 0.953 90 K CB 0.329 32.833 32.500 0.007 0.000 0.925 90 K HN 0.735 nan 8.250 nan 0.000 0.497 91 A N 2.655 125.471 122.820 -0.007 0.000 2.521 91 A HA 0.207 4.535 4.320 0.013 0.000 0.237 91 A C 0.222 177.800 177.584 -0.010 0.000 1.087 91 A CA 0.509 52.536 52.037 -0.016 0.000 0.777 91 A CB -0.095 18.892 19.000 -0.021 0.000 1.035 91 A HN 0.814 nan 8.150 nan 0.000 0.510 92 M N -0.455 119.132 119.600 -0.021 0.000 2.732 92 M HA 0.595 5.083 4.480 0.013 0.000 0.272 92 M C -0.454 175.820 176.300 -0.042 0.000 1.203 92 M CA -0.288 55.006 55.300 -0.010 0.000 0.841 92 M CB 1.539 34.157 32.600 0.029 0.000 1.685 92 M HN 0.862 nan 8.290 nan 0.000 0.492 93 T N -1.050 113.485 114.554 -0.033 0.000 2.912 93 T HA 0.524 4.882 4.350 0.013 0.000 0.280 93 T C 0.923 175.581 174.700 -0.070 0.000 0.989 93 T CA -0.619 61.443 62.100 -0.064 0.000 0.995 93 T CB 1.483 70.328 68.868 -0.038 0.000 1.077 93 T HN 0.534 nan 8.240 nan 0.000 0.531 94 V N 1.155 120.987 119.914 -0.136 0.000 2.469 94 V HA -0.128 3.999 4.120 0.013 0.000 0.251 94 V C 2.987 179.100 176.094 0.031 0.000 1.064 94 V CA 2.065 64.297 62.300 -0.114 0.000 1.066 94 V CB -1.058 30.688 31.823 -0.128 0.000 0.667 94 V HN 0.892 nan 8.190 nan 0.000 0.461 95 R N -0.036 120.463 120.500 -0.003 0.000 2.066 95 R HA -0.173 4.175 4.340 0.013 0.000 0.232 95 R C 2.392 178.681 176.300 -0.018 0.000 1.131 95 R CA 1.841 57.930 56.100 -0.018 0.000 0.955 95 R CB -0.175 30.113 30.300 -0.019 0.000 0.851 95 R HN 0.623 nan 8.270 nan 0.000 0.432 96 E N -0.625 119.579 120.200 0.007 0.000 2.110 96 E HA -0.227 4.131 4.350 0.013 0.000 0.193 96 E C 1.666 178.279 176.600 0.021 0.000 0.988 96 E CA 1.348 57.753 56.400 0.009 0.000 0.804 96 E CB -0.167 29.545 29.700 0.020 0.000 0.745 96 E HN 0.289 nan 8.360 nan 0.000 0.458 97 F N 1.655 121.563 119.950 -0.070 0.000 2.098 97 F HA -0.115 4.425 4.527 0.021 0.000 0.294 97 F C 2.529 178.292 175.800 -0.062 0.000 1.107 97 F CA 1.641 59.621 58.000 -0.033 0.000 1.234 97 F CB -0.037 38.964 39.000 0.002 0.000 1.002 97 F HN -0.228 nan 8.300 nan 0.000 0.472 98 R N 0.873 121.332 120.500 -0.068 0.000 2.091 98 R HA -0.170 4.178 4.340 0.013 0.000 0.238 98 R C 2.159 178.243 176.300 -0.360 0.000 1.136 98 R CA 1.617 57.395 56.100 -0.536 0.000 0.959 98 R CB -0.330 29.590 30.300 -0.633 0.000 0.856 98 R HN 0.056 nan 8.270 nan 0.000 0.437 99 K N 0.599 120.877 120.400 -0.203 0.000 2.032 99 K HA -0.126 4.201 4.320 0.013 0.000 0.209 99 K C 2.108 178.639 176.600 -0.115 0.000 1.048 99 K CA 1.892 58.101 56.287 -0.130 0.000 0.927 99 K CB -0.312 32.143 32.500 -0.075 0.000 0.712 99 K HN 0.371 nan 8.250 nan 0.000 0.441 100 I N 0.648 121.125 120.570 -0.155 0.000 2.353 100 I HA -0.191 3.987 4.170 0.013 0.000 0.248 100 I C 2.423 178.474 176.117 -0.110 0.000 1.119 100 I CA 0.860 62.088 61.300 -0.121 0.000 1.417 100 I CB -0.400 37.461 38.000 -0.231 0.000 1.078 100 I HN 0.018 nan 8.210 nan 0.000 0.421 101 A N 1.099 123.752 122.820 -0.278 0.000 1.933 101 A HA -0.180 4.148 4.320 0.013 0.000 0.218 101 A C 2.008 179.607 177.584 0.025 0.000 1.175 101 A CA 1.749 53.697 52.037 -0.148 0.000 0.628 101 A CB -0.489 18.401 19.000 -0.183 0.000 0.814 101 A HN 0.419 nan 8.150 nan 0.000 0.444 102 N N 0.237 118.911 118.700 -0.044 0.000 2.392 102 N HA -0.008 4.739 4.740 0.013 0.000 0.177 102 N C 0.910 176.436 175.510 0.027 0.000 1.066 102 N CA 0.788 53.840 53.050 0.004 0.000 0.895 102 N CB -0.223 38.234 38.487 -0.051 0.000 0.988 102 N HN 0.568 nan 8.380 nan 0.000 0.457 103 S N 1.001 116.721 115.700 0.033 0.000 2.549 103 S HA -0.054 4.424 4.470 0.013 0.000 0.278 103 S C 0.547 175.177 174.600 0.050 0.000 1.344 103 S CA -0.009 58.219 58.200 0.047 0.000 1.025 103 S CB 0.574 63.829 63.200 0.090 0.000 0.851 103 S HN 0.067 nan 8.310 nan 0.000 0.530 104 D N 0.705 121.116 120.400 0.018 0.000 2.371 104 D HA 0.027 4.674 4.640 0.013 0.000 0.221 104 D C 1.560 177.839 176.300 -0.035 0.000 0.986 104 D CA 0.802 54.800 54.000 -0.004 0.000 0.899 104 D CB -0.041 40.751 40.800 -0.015 0.000 0.902 104 D HN 0.652 nan 8.370 nan 0.000 0.530 105 K N -0.253 120.111 120.400 -0.059 0.000 2.098 105 K HA -0.015 4.312 4.320 0.013 0.000 0.203 105 K C 0.513 176.868 176.600 -0.409 0.000 1.051 105 K CA 1.015 57.157 56.287 -0.241 0.000 0.957 105 K CB -0.028 32.302 32.500 -0.284 0.000 0.738 105 K HN 0.195 nan 8.250 nan 0.000 0.447 106 Y N -0.378 119.959 120.300 0.062 0.000 2.612 106 Y HA 0.272 4.832 4.550 0.016 0.000 0.250 106 Y C 0.352 176.353 175.900 0.169 0.000 1.175 106 Y CA -0.882 57.286 58.100 0.114 0.000 1.205 106 Y CB 0.138 38.629 38.460 0.051 0.000 1.201 106 Y HN 0.043 nan 8.280 nan 0.000 0.532 107 C N 1.622 121.034 119.300 0.187 0.000 2.689 107 C HA 0.231 4.699 4.460 0.013 0.000 0.409 107 C C 1.083 176.109 174.990 0.058 0.000 1.293 107 C CA 0.132 59.229 59.018 0.133 0.000 2.136 107 C CB 0.009 27.781 27.740 0.053 0.000 2.719 107 C HN 0.412 nan 8.230 nan 0.000 0.644 108 T N 7.859 122.408 114.554 -0.008 0.000 2.888 108 T HA 0.262 4.620 4.350 0.013 0.000 0.301 108 T C -1.848 172.610 174.700 -0.402 0.000 1.001 108 T CA -0.036 61.852 62.100 -0.354 0.000 1.147 108 T CB 0.439 69.231 68.868 -0.126 0.000 0.931 108 T HN 0.764 nan 8.240 nan 0.000 0.541 109 P HA 0.226 nan 4.420 nan 0.000 0.275 109 P C -0.282 176.937 177.300 -0.136 0.000 1.266 109 P CA -0.782 62.113 63.100 -0.342 0.000 0.793 109 P CB 0.653 32.131 31.700 -0.370 0.000 1.074 110 R N 1.158 121.631 120.500 -0.044 0.000 2.560 110 R HA 0.412 4.760 4.340 0.013 0.000 0.270 110 R C -0.542 175.837 176.300 0.132 0.000 1.074 110 R CA -0.464 55.644 56.100 0.013 0.000 1.140 110 R CB -0.604 29.675 30.300 -0.035 0.000 1.073 110 R HN 0.768 nan 8.270 nan 0.000 0.527 111 Y N -3.697 116.551 120.300 -0.086 0.000 2.810 111 Y HA 0.346 4.903 4.550 0.013 0.000 0.355 111 Y C -0.273 175.616 175.900 -0.019 0.000 1.211 111 Y CA -0.475 57.589 58.100 -0.061 0.000 1.112 111 Y CB 0.276 38.677 38.460 -0.098 0.000 1.383 111 Y HN 0.573 nan 8.280 nan 0.000 0.458 112 S N 0.041 115.740 115.700 -0.003 0.000 2.432 112 S HA 0.184 4.661 4.470 0.013 0.000 0.203 112 S C -0.071 174.578 174.600 0.082 0.000 0.987 112 S CA 0.571 58.741 58.200 -0.049 0.000 0.908 112 S CB -0.431 62.786 63.200 0.027 0.000 0.883 112 S HN 0.759 nan 8.310 nan 0.000 0.577 113 E N 0.220 120.562 120.200 0.237 0.000 2.222 113 E HA 0.286 4.643 4.350 0.013 0.000 0.272 113 E C 0.450 177.299 176.600 0.414 0.000 0.982 113 E CA -0.686 55.897 56.400 0.304 0.000 0.842 113 E CB 0.640 30.472 29.700 0.219 0.000 1.144 113 E HN 0.359 nan 8.360 nan 0.000 0.397 114 F N 2.008 122.136 119.950 0.297 0.000 2.115 114 F HA -0.289 4.245 4.527 0.012 0.000 0.300 114 F C 2.025 177.930 175.800 0.175 0.000 1.092 114 F CA 2.402 60.531 58.000 0.216 0.000 1.245 114 F CB 0.010 39.141 39.000 0.218 0.000 0.995 114 F HN 0.765 nan 8.300 nan 0.000 0.481 115 E N 0.024 120.372 120.200 0.246 0.000 2.114 115 E HA -0.355 4.003 4.350 0.013 0.000 0.199 115 E C 2.245 178.851 176.600 0.010 0.000 1.008 115 E CA 1.796 58.288 56.400 0.153 0.000 0.810 115 E CB -0.359 29.476 29.700 0.225 0.000 0.739 115 E HN 0.763 nan 8.360 nan 0.000 0.456 116 E N 0.111 120.333 120.200 0.037 0.000 2.076 116 E HA -0.147 4.210 4.350 0.013 0.000 0.190 116 E C 2.293 178.829 176.600 -0.108 0.000 0.979 116 E CA 0.351 56.766 56.400 0.026 0.000 0.807 116 E CB -0.099 29.670 29.700 0.115 0.000 0.761 116 E HN 0.288 nan 8.360 nan 0.000 0.454 117 L N 1.333 122.361 121.223 -0.326 0.000 2.131 117 L HA -0.166 4.182 4.340 0.013 0.000 0.210 117 L C 2.361 179.015 176.870 -0.360 0.000 1.092 117 L CA 1.875 56.351 54.840 -0.607 0.000 0.759 117 L CB -0.474 40.836 42.059 -1.247 0.000 0.903 117 L HN 0.351 nan 8.230 nan 0.000 0.435 118 E N -0.165 119.771 120.200 -0.440 0.000 2.072 118 E HA -0.241 4.117 4.350 0.013 0.000 0.191 118 E C 2.245 178.899 176.600 0.090 0.000 0.985 118 E CA 0.788 57.068 56.400 -0.200 0.000 0.801 118 E CB 0.024 29.570 29.700 -0.258 0.000 0.750 118 E HN 0.387 nan 8.360 nan 0.000 0.452 119 R N 0.322 120.868 120.500 0.076 0.000 2.096 119 R HA -0.083 4.265 4.340 0.013 0.000 0.235 119 R C 2.417 178.777 176.300 0.100 0.000 1.127 119 R CA 1.425 57.613 56.100 0.147 0.000 0.968 119 R CB -0.017 30.346 30.300 0.104 0.000 0.861 119 R HN 0.090 nan 8.270 nan 0.000 0.440 120 K N -0.555 119.872 120.400 0.044 0.000 2.148 120 K HA -0.191 4.137 4.320 0.013 0.000 0.204 120 K C 1.915 178.537 176.600 0.038 0.000 1.050 120 K CA 1.239 57.570 56.287 0.072 0.000 0.942 120 K CB -0.209 32.336 32.500 0.074 0.000 0.724 120 K HN 0.184 nan 8.250 nan 0.000 0.446 121 Y N 0.193 120.355 120.300 -0.231 0.000 2.114 121 Y HA -0.260 4.298 4.550 0.012 0.000 0.284 121 Y C 1.558 177.028 175.900 -0.718 0.000 1.143 121 Y CA 1.618 59.264 58.100 -0.758 0.000 1.135 121 Y CB -0.543 36.966 38.460 -1.585 0.000 0.980 121 Y HN 0.067 nan 8.280 nan 0.000 0.499 122 W N 1.034 122.095 121.300 -0.398 0.000 2.611 122 W HA -0.030 4.638 4.660 0.014 0.000 0.251 122 W C 2.479 178.806 176.519 -0.321 0.000 1.265 122 W CA 1.085 58.184 57.345 -0.411 0.000 1.295 122 W CB -0.051 29.355 29.460 -0.090 0.000 1.129 122 W HN 0.042 nan 8.180 nan 0.000 0.630 123 K N 0.259 120.620 120.400 -0.065 0.000 2.211 123 K HA -0.029 4.298 4.320 0.013 0.000 0.201 123 K C 1.017 177.536 176.600 -0.135 0.000 1.052 123 K CA 1.021 57.299 56.287 -0.016 0.000 0.973 123 K CB -0.032 32.511 32.500 0.072 0.000 0.766 123 K HN 0.033 nan 8.250 nan 0.000 0.466 124 N N 1.546 120.101 118.700 -0.243 0.000 2.187 124 N HA 0.018 4.765 4.740 0.013 0.000 0.212 124 N C 1.496 176.653 175.510 -0.588 0.000 1.152 124 N CA 0.085 52.977 53.050 -0.264 0.000 0.872 124 N CB 0.574 39.118 38.487 0.095 0.000 1.025 124 N HN 0.281 nan 8.380 nan 0.000 0.514 125 L N -0.223 120.472 121.223 -0.880 0.000 2.261 125 L HA -0.004 4.344 4.340 0.013 0.000 0.216 125 L C 1.848 178.293 176.870 -0.709 0.000 1.114 125 L CA 1.557 55.812 54.840 -0.975 0.000 0.777 125 L CB -1.011 40.186 42.059 -1.436 0.000 0.910 125 L HN -0.020 nan 8.230 nan 0.000 0.440 126 T N -3.302 110.794 114.554 -0.765 0.000 3.107 126 T HA 0.236 4.594 4.350 0.013 0.000 0.249 126 T C 0.391 174.869 174.700 -0.369 0.000 1.096 126 T CA -0.384 61.399 62.100 -0.529 0.000 1.012 126 T CB -0.544 68.058 68.868 -0.444 0.000 0.977 126 T HN 0.308 nan 8.240 nan 0.000 0.527 127 F N 1.177 121.052 119.950 -0.124 0.000 2.470 127 F HA 0.498 5.033 4.527 0.013 0.000 0.329 127 F C 0.735 176.495 175.800 -0.066 0.000 1.072 127 F CA -1.419 56.537 58.000 -0.074 0.000 0.989 127 F CB 0.712 39.674 39.000 -0.064 0.000 1.193 127 F HN -0.076 nan 8.300 nan 0.000 0.481 128 N N 0.753 119.560 118.700 0.178 0.000 2.688 128 N HA -0.147 4.601 4.740 0.013 0.000 0.258 128 N C -2.777 172.840 175.510 0.179 0.000 1.016 128 N CA -0.132 52.987 53.050 0.116 0.000 0.747 128 N CB -1.080 37.428 38.487 0.034 0.000 0.895 128 N HN 0.173 nan 8.380 nan 0.000 0.543 129 P HA -0.037 nan 4.420 nan 0.000 0.253 129 P C -2.193 175.206 177.300 0.166 0.000 1.159 129 P CA -0.224 62.940 63.100 0.107 0.000 0.779 129 P CB 0.271 32.024 31.700 0.090 0.000 0.745 130 P HA 0.261 nan 4.420 nan 0.000 0.277 130 P C -0.506 176.781 177.300 -0.022 0.000 1.271 130 P CA -0.221 62.891 63.100 0.020 0.000 0.795 130 P CB 0.927 32.643 31.700 0.027 0.000 1.101 131 I N 0.489 121.032 120.570 -0.046 0.000 2.441 131 I HA 0.285 4.463 4.170 0.013 0.000 0.295 131 I C -0.394 176.002 176.117 0.465 0.000 0.994 131 I CA -0.619 60.765 61.300 0.139 0.000 1.144 131 I CB 0.957 39.004 38.000 0.078 0.000 1.314 131 I HN 0.237 nan 8.210 nan 0.000 0.445 132 Y N 4.484 124.935 120.300 0.251 0.000 2.326 132 Y HA 0.622 5.185 4.550 0.021 0.000 0.331 132 Y C 0.547 176.498 175.900 0.086 0.000 0.962 132 Y CA -1.774 56.468 58.100 0.237 0.000 1.167 132 Y CB 1.929 40.471 38.460 0.137 0.000 1.148 132 Y HN 0.611 nan 8.280 nan 0.000 0.463 133 G N 4.815 113.475 108.800 -0.235 0.000 3.209 133 G HA2 0.496 4.464 3.960 0.013 0.000 0.274 133 G HA3 0.496 4.464 3.960 0.013 0.000 0.274 133 G C -0.237 174.339 174.900 -0.541 0.000 0.850 133 G CA 0.143 44.994 45.100 -0.416 0.000 1.907 133 G HN 0.794 nan 8.290 nan 0.000 0.591 134 A N 1.678 124.127 122.820 -0.618 0.000 2.256 134 A HA 0.641 4.968 4.320 0.013 0.000 0.318 134 A C 0.618 177.688 177.584 -0.857 0.000 1.103 134 A CA -0.470 51.045 52.037 -0.870 0.000 0.860 134 A CB 0.555 19.166 19.000 -0.648 0.000 1.182 134 A HN 0.573 nan 8.150 nan 0.000 0.501 135 D N -0.646 118.911 120.400 -1.406 0.000 2.689 135 D HA -0.126 4.522 4.640 0.013 0.000 0.237 135 D C -0.493 175.047 176.300 -1.268 0.000 1.148 135 D CA 0.943 53.998 54.000 -1.574 0.000 0.656 135 D CB -1.626 38.595 40.800 -0.965 0.000 1.050 135 D HN 0.260 nan 8.370 nan 0.000 0.426 136 V N 1.504 120.875 119.914 -0.904 0.000 2.385 136 V HA 0.076 4.204 4.120 0.013 0.000 0.269 136 V C 1.006 176.956 176.094 -0.241 0.000 1.043 136 V CA -0.767 61.275 62.300 -0.429 0.000 0.906 136 V CB 1.280 32.993 31.823 -0.182 0.000 0.995 136 V HN 0.152 nan 8.190 nan 0.000 0.467 137 N N 4.054 122.708 118.700 -0.076 0.000 2.454 137 N HA 0.432 5.180 4.740 0.013 0.000 0.260 137 N C 0.437 176.004 175.510 0.094 0.000 1.218 137 N CA 1.080 54.212 53.050 0.136 0.000 0.904 137 N CB 1.407 39.975 38.487 0.135 0.000 1.065 137 N HN 1.053 nan 8.380 nan 0.000 0.462 138 G N -0.179 108.696 108.800 0.124 0.000 2.351 138 G HA2 0.062 4.030 3.960 0.013 0.000 0.353 138 G HA3 0.062 4.030 3.960 0.013 0.000 0.353 138 G C -1.197 173.777 174.900 0.124 0.000 1.358 138 G CA -0.695 44.466 45.100 0.102 0.000 0.995 138 G HN 0.588 nan 8.290 nan 0.000 0.611 139 T N -1.243 113.388 114.554 0.129 0.000 2.901 139 T HA 0.694 5.051 4.350 0.013 0.000 0.293 139 T C 0.431 175.243 174.700 0.188 0.000 1.084 139 T CA -0.539 61.673 62.100 0.186 0.000 1.008 139 T CB 1.513 70.481 68.868 0.167 0.000 1.170 139 T HN 0.802 nan 8.240 nan 0.000 0.509 140 L N 1.734 123.102 121.223 0.241 0.000 2.906 140 L HA 0.408 4.755 4.340 0.013 0.000 0.255 140 L C -0.505 176.429 176.870 0.106 0.000 1.166 140 L CA -0.408 54.480 54.840 0.080 0.000 0.977 140 L CB 0.218 42.152 42.059 -0.208 0.000 1.313 140 L HN 0.582 nan 8.230 nan 0.000 0.549 141 Y N 1.331 121.681 120.300 0.083 0.000 2.326 141 Y HA 0.121 4.676 4.550 0.010 0.000 0.333 141 Y C 0.879 176.764 175.900 -0.026 0.000 1.240 141 Y CA -0.292 57.839 58.100 0.053 0.000 1.365 141 Y CB 0.584 39.092 38.460 0.080 0.000 1.289 141 Y HN 0.025 nan 8.280 nan 0.000 0.548 142 E N 2.071 122.283 120.200 0.019 0.000 2.283 142 E HA 0.074 4.431 4.350 0.013 0.000 0.278 142 E C 0.662 177.249 176.600 -0.021 0.000 1.027 142 E CA -0.451 55.936 56.400 -0.021 0.000 0.843 142 E CB 1.054 30.711 29.700 -0.072 0.000 1.062 142 E HN 0.597 nan 8.360 nan 0.000 0.401 143 K N 1.546 121.993 120.400 0.078 0.000 2.242 143 K HA -0.232 4.095 4.320 0.013 0.000 0.206 143 K C 1.699 178.352 176.600 0.088 0.000 1.045 143 K CA 1.504 57.841 56.287 0.083 0.000 0.930 143 K CB -0.112 32.446 32.500 0.096 0.000 0.726 143 K HN 0.580 nan 8.250 nan 0.000 0.462 144 H N -1.684 117.411 119.070 0.041 0.000 2.553 144 H HA 0.096 4.660 4.556 0.012 0.000 0.265 144 H C 0.115 175.484 175.328 0.069 0.000 0.964 144 H CA -0.125 55.947 56.048 0.040 0.000 1.156 144 H CB -0.332 29.441 29.762 0.018 0.000 1.411 144 H HN -0.177 nan 8.280 nan 0.000 0.558 145 V N 3.736 123.448 119.914 -0.337 0.000 2.421 145 V HA -0.035 4.092 4.120 0.013 0.000 0.271 145 V C 0.482 176.634 176.094 0.097 0.000 1.031 145 V CA 0.226 62.469 62.300 -0.095 0.000 1.032 145 V CB 0.987 32.804 31.823 -0.010 0.000 1.009 145 V HN 0.373 nan 8.190 nan 0.000 0.477 146 D N 2.870 123.351 120.400 0.135 0.000 2.369 146 D HA 0.092 4.740 4.640 0.013 0.000 0.211 146 D C 0.280 176.643 176.300 0.104 0.000 1.077 146 D CA 0.131 54.186 54.000 0.092 0.000 0.842 146 D CB 0.818 41.658 40.800 0.068 0.000 0.947 146 D HN 0.631 nan 8.370 nan 0.000 0.509 147 E N -0.007 120.346 120.200 0.255 0.000 2.134 147 E HA 0.186 4.544 4.350 0.013 0.000 0.278 147 E C -0.520 176.197 176.600 0.194 0.000 0.959 147 E CA -0.676 55.820 56.400 0.160 0.000 0.783 147 E CB 0.374 30.219 29.700 0.243 0.000 1.095 147 E HN -0.046 nan 8.360 nan 0.000 0.399 148 W N 1.536 122.545 121.300 -0.485 0.000 6.170 148 W HA -0.266 4.400 4.660 0.011 0.000 0.394 148 W C 0.008 176.365 176.519 -0.269 0.000 1.480 148 W CA 0.312 57.323 57.345 -0.556 0.000 1.027 148 W CB -1.554 27.402 29.460 -0.839 0.000 2.638 148 W HN 0.471 nan 8.180 nan 0.000 1.547 149 N N 1.614 120.204 118.700 -0.183 0.000 2.402 149 N HA 0.139 4.887 4.740 0.013 0.000 0.252 149 N C 1.181 176.307 175.510 -0.640 0.000 1.118 149 N CA 0.029 52.797 53.050 -0.472 0.000 0.945 149 N CB 0.281 38.625 38.487 -0.238 0.000 1.147 149 N HN 0.264 nan 8.380 nan 0.000 0.495 150 I N 2.115 122.194 120.570 -0.818 0.000 2.623 150 I HA -0.201 3.977 4.170 0.013 0.000 0.261 150 I C 1.952 177.856 176.117 -0.354 0.000 1.204 150 I CA 1.033 62.055 61.300 -0.463 0.000 1.444 150 I CB -0.082 37.791 38.000 -0.213 0.000 1.094 150 I HN 0.567 nan 8.210 nan 0.000 0.451 151 G N 1.270 109.848 108.800 -0.370 0.000 2.683 151 G HA2 -0.056 3.911 3.960 0.013 0.000 0.213 151 G HA3 -0.056 3.911 3.960 0.013 0.000 0.213 151 G C 0.850 175.629 174.900 -0.201 0.000 1.142 151 G CA -0.167 44.804 45.100 -0.215 0.000 0.793 151 G HN 0.524 nan 8.290 nan 0.000 0.534 152 R N -0.381 119.963 120.500 -0.261 0.000 2.924 152 R HA 0.377 4.725 4.340 0.013 0.000 0.233 152 R C 0.042 176.152 176.300 -0.317 0.000 1.685 152 R CA -0.473 55.490 56.100 -0.228 0.000 1.462 152 R CB -0.524 29.683 30.300 -0.154 0.000 1.542 152 R HN 0.056 nan 8.270 nan 0.000 0.667 153 L N 0.968 121.937 121.223 -0.423 0.000 2.313 153 L HA 0.098 4.445 4.340 0.013 0.000 0.214 153 L C 0.153 176.774 176.870 -0.415 0.000 1.119 153 L CA 0.222 54.680 54.840 -0.638 0.000 0.809 153 L CB -0.195 41.272 42.059 -0.987 0.000 0.933 153 L HN 0.577 nan 8.230 nan 0.000 0.449 154 R N -0.306 120.040 120.500 -0.258 0.000 3.418 154 R HA -0.134 4.214 4.340 0.013 0.000 0.274 154 R C 0.191 176.424 176.300 -0.111 0.000 1.108 154 R CA 0.873 56.882 56.100 -0.151 0.000 0.741 154 R CB -2.874 27.349 30.300 -0.129 0.000 1.223 154 R HN 0.477 nan 8.270 nan 0.000 0.434 155 T N -2.716 111.773 114.554 -0.108 0.000 2.936 155 T HA 0.589 4.947 4.350 0.013 0.000 0.282 155 T C 1.681 176.394 174.700 0.023 0.000 1.003 155 T CA -0.613 61.459 62.100 -0.047 0.000 1.005 155 T CB 1.141 69.989 68.868 -0.033 0.000 1.097 155 T HN 0.387 nan 8.240 nan 0.000 0.532 156 I N -0.472 120.143 120.570 0.075 0.000 3.164 156 I HA 0.024 4.202 4.170 0.013 0.000 0.278 156 I C 1.807 178.109 176.117 0.308 0.000 1.320 156 I CA 0.744 62.171 61.300 0.211 0.000 1.422 156 I CB -0.489 37.653 38.000 0.237 0.000 1.066 156 I HN 0.478 nan 8.210 nan 0.000 0.503 157 L N 1.423 122.728 121.223 0.138 0.000 2.275 157 L HA -0.138 4.209 4.340 0.013 0.000 0.215 157 L C 1.665 178.611 176.870 0.126 0.000 1.119 157 L CA 1.609 56.512 54.840 0.105 0.000 0.790 157 L CB -0.589 41.413 42.059 -0.094 0.000 0.919 157 L HN 0.316 nan 8.230 nan 0.000 0.443 158 D N 0.268 120.711 120.400 0.072 0.000 2.221 158 D HA -0.212 4.435 4.640 0.013 0.000 0.204 158 D C 2.280 178.605 176.300 0.042 0.000 0.982 158 D CA 0.824 54.843 54.000 0.032 0.000 0.857 158 D CB -0.130 40.670 40.800 0.001 0.000 0.934 158 D HN 0.360 nan 8.370 nan 0.000 0.475 159 L N 0.340 121.604 121.223 0.069 0.000 2.263 159 L HA -0.177 4.171 4.340 0.013 0.000 0.216 159 L C 2.299 179.132 176.870 -0.062 0.000 1.111 159 L CA 0.408 55.223 54.840 -0.043 0.000 0.773 159 L CB -0.207 41.730 42.059 -0.204 0.000 0.906 159 L HN -0.007 nan 8.230 nan 0.000 0.439 160 V N -0.189 119.757 119.914 0.052 0.000 2.270 160 V HA -0.272 3.855 4.120 0.013 0.000 0.245 160 V C 2.501 178.611 176.094 0.028 0.000 1.043 160 V CA 2.074 64.419 62.300 0.074 0.000 1.014 160 V CB -0.376 31.534 31.823 0.144 0.000 0.645 160 V HN 0.461 nan 8.190 nan 0.000 0.447 161 E N 0.923 121.134 120.200 0.019 0.000 2.028 161 E HA -0.231 4.126 4.350 0.013 0.000 0.191 161 E C 2.088 178.682 176.600 -0.009 0.000 0.988 161 E CA 1.754 58.156 56.400 0.003 0.000 0.799 161 E CB -0.408 29.290 29.700 -0.005 0.000 0.755 161 E HN 0.387 nan 8.360 nan 0.000 0.447 162 K N 0.451 120.841 120.400 -0.017 0.000 2.044 162 K HA -0.220 4.108 4.320 0.013 0.000 0.210 162 K C 2.128 178.707 176.600 -0.035 0.000 1.049 162 K CA 2.003 58.274 56.287 -0.027 0.000 0.927 162 K CB -0.363 32.117 32.500 -0.033 0.000 0.713 162 K HN 0.174 nan 8.250 nan 0.000 0.443 163 E N -1.073 119.099 120.200 -0.047 0.000 2.299 163 E HA -0.025 4.332 4.350 0.013 0.000 0.193 163 E C 0.892 177.476 176.600 -0.027 0.000 0.998 163 E CA 1.090 57.458 56.400 -0.053 0.000 0.851 163 E CB 0.250 29.895 29.700 -0.092 0.000 0.795 163 E HN 0.340 nan 8.360 nan 0.000 0.492 164 S N -2.884 112.809 115.700 -0.011 0.000 2.744 164 S HA 0.308 4.786 4.470 0.013 0.000 0.265 164 S C 1.543 176.148 174.600 0.009 0.000 1.065 164 S CA 0.173 58.376 58.200 0.005 0.000 1.191 164 S CB 0.448 63.661 63.200 0.022 0.000 1.150 164 S HN 0.424 nan 8.310 nan 0.000 0.646 165 G N 1.984 110.786 108.800 0.004 0.000 2.189 165 G HA2 -0.262 3.706 3.960 0.013 0.000 0.267 165 G HA3 -0.262 3.706 3.960 0.013 0.000 0.267 165 G C 0.057 174.963 174.900 0.010 0.000 0.975 165 G CA 0.469 45.572 45.100 0.004 0.000 0.644 165 G HN 0.661 nan 8.290 nan 0.000 0.537 166 I N 1.828 122.408 120.570 0.018 0.000 2.533 166 I HA 0.236 4.414 4.170 0.013 0.000 0.284 166 I C 0.558 176.685 176.117 0.017 0.000 1.109 166 I CA 0.337 61.651 61.300 0.024 0.000 1.412 166 I CB 0.936 38.959 38.000 0.039 0.000 1.396 166 I HN -0.016 nan 8.210 nan 0.000 0.543 167 T N 7.797 122.358 114.554 0.011 0.000 2.771 167 T HA 0.549 4.907 4.350 0.013 0.000 0.281 167 T C 0.038 174.736 174.700 -0.003 0.000 0.982 167 T CA -0.290 61.809 62.100 -0.002 0.000 0.978 167 T CB 0.785 69.651 68.868 -0.003 0.000 0.930 167 T HN 0.300 nan 8.240 nan 0.000 0.447 168 I N 3.402 123.958 120.570 -0.024 0.000 2.502 168 I HA 0.219 4.396 4.170 0.013 0.000 0.276 168 I C 0.450 176.508 176.117 -0.098 0.000 1.057 168 I CA -0.657 60.623 61.300 -0.033 0.000 1.163 168 I CB 0.978 38.966 38.000 -0.020 0.000 1.288 168 I HN 0.553 nan 8.210 nan 0.000 0.479 169 E N 4.507 124.654 120.200 -0.087 0.000 2.652 169 E HA 0.021 4.379 4.350 0.013 0.000 0.255 169 E C 1.239 177.493 176.600 -0.575 0.000 0.952 169 E CA 1.120 57.408 56.400 -0.187 0.000 0.947 169 E CB 0.408 30.123 29.700 0.026 0.000 0.912 169 E HN 0.948 nan 8.360 nan 0.000 0.489 170 G N 1.843 110.026 108.800 -1.029 0.000 2.299 170 G HA2 -0.342 3.626 3.960 0.013 0.000 0.237 170 G HA3 -0.342 3.626 3.960 0.013 0.000 0.237 170 G C 0.920 175.515 174.900 -0.510 0.000 1.027 170 G CA 0.286 44.499 45.100 -1.478 0.000 0.619 170 G HN 0.428 nan 8.290 nan 0.000 0.513 171 V N 1.810 121.537 119.914 -0.313 0.000 2.326 171 V HA 0.098 4.226 4.120 0.013 0.000 0.238 171 V C 1.824 177.828 176.094 -0.150 0.000 1.038 171 V CA 2.174 64.372 62.300 -0.169 0.000 1.032 171 V CB -0.245 31.514 31.823 -0.107 0.000 0.675 171 V HN 0.722 nan 8.190 nan 0.000 0.467 172 N N 0.808 119.427 118.700 -0.134 0.000 2.328 172 N HA 0.085 4.832 4.740 0.013 0.000 0.247 172 N C -0.086 175.357 175.510 -0.111 0.000 1.165 172 N CA 0.336 53.322 53.050 -0.107 0.000 0.873 172 N CB 0.229 38.675 38.487 -0.068 0.000 1.125 172 N HN 0.594 nan 8.380 nan 0.000 0.513 173 T N -3.205 111.259 114.554 -0.149 0.000 2.900 173 T HA 0.537 4.895 4.350 0.013 0.000 0.303 173 T C -3.436 171.178 174.700 -0.143 0.000 1.142 173 T CA -1.632 60.393 62.100 -0.125 0.000 1.007 173 T CB 2.957 71.762 68.868 -0.105 0.000 1.156 173 T HN -0.117 nan 8.240 nan 0.000 0.490 174 P HA 0.290 nan 4.420 nan 0.000 0.275 174 P C -1.282 176.121 177.300 0.171 0.000 1.228 174 P CA -0.429 62.690 63.100 0.031 0.000 0.786 174 P CB 0.735 32.465 31.700 0.050 0.000 0.927 175 Y N 0.885 121.216 120.300 0.052 0.000 2.477 175 Y HA 0.445 4.994 4.550 -0.001 0.000 0.347 175 Y C 0.134 176.023 175.900 -0.019 0.000 0.981 175 Y CA -1.329 56.762 58.100 -0.016 0.000 1.033 175 Y CB 2.392 40.867 38.460 0.026 0.000 1.245 175 Y HN 0.085 nan 8.280 nan 0.000 0.455 176 L N 3.863 125.001 121.223 -0.142 0.000 2.334 176 L HA 0.472 4.819 4.340 0.013 0.000 0.276 176 L C -1.595 174.863 176.870 -0.686 0.000 1.014 176 L CA -0.984 53.691 54.840 -0.276 0.000 0.815 176 L CB 1.639 43.530 42.059 -0.280 0.000 1.268 176 L HN 0.530 nan 8.230 nan 0.000 0.428 177 Y N 1.866 121.769 120.300 -0.661 0.000 2.338 177 Y HA 0.475 5.041 4.550 0.026 0.000 0.333 177 Y C -0.699 174.656 175.900 -0.908 0.000 0.968 177 Y CA -0.675 56.985 58.100 -0.733 0.000 1.123 177 Y CB 1.548 39.690 38.460 -0.529 0.000 1.165 177 Y HN 0.253 nan 8.280 nan 0.000 0.452 178 F N 2.096 121.781 119.950 -0.442 0.000 2.375 178 F HA 0.704 5.232 4.527 0.001 0.000 0.361 178 F C 0.724 176.459 175.800 -0.109 0.000 1.117 178 F CA -0.763 56.999 58.000 -0.396 0.000 1.037 178 F CB 1.483 40.075 39.000 -0.679 0.000 1.192 178 F HN 0.583 nan 8.300 nan 0.000 0.452 179 G N 3.369 112.401 108.800 0.387 0.000 2.568 179 G HA2 0.809 4.777 3.960 0.013 0.000 0.313 179 G HA3 0.809 4.777 3.960 0.013 0.000 0.313 179 G C -0.981 174.323 174.900 0.674 0.000 1.227 179 G CA -0.994 44.552 45.100 0.742 0.000 0.979 179 G HN 0.608 nan 8.290 nan 0.000 0.486 180 M N -0.819 119.097 119.600 0.525 0.000 2.846 180 M HA 0.554 5.042 4.480 0.013 0.000 0.282 180 M C -0.491 176.022 176.300 0.356 0.000 1.266 180 M CA -1.166 54.377 55.300 0.405 0.000 0.766 180 M CB 2.232 34.964 32.600 0.221 0.000 1.739 180 M HN 0.642 nan 8.290 nan 0.000 0.442 181 W N 2.402 123.815 121.300 0.188 0.000 2.293 181 W HA 0.062 4.730 4.660 0.013 0.000 0.342 181 W C -0.174 176.411 176.519 0.110 0.000 1.274 181 W CA 0.800 58.234 57.345 0.147 0.000 1.290 181 W CB 0.475 30.007 29.460 0.119 0.000 1.176 181 W HN 0.939 nan 8.180 nan 0.000 0.570 182 K N 0.818 120.654 120.400 -0.940 0.000 3.529 182 K HA -0.238 4.090 4.320 0.013 0.000 0.313 182 K C 0.549 176.909 176.600 -0.401 0.000 1.316 182 K CA 1.481 57.178 56.287 -0.983 0.000 0.988 182 K CB -1.877 29.919 32.500 -1.173 0.000 1.252 182 K HN 0.728 nan 8.250 nan 0.000 0.438 183 T N -0.068 114.334 114.554 -0.254 0.000 2.919 183 T HA 0.431 4.788 4.350 0.013 0.000 0.302 183 T C 0.286 174.758 174.700 -0.380 0.000 1.031 183 T CA 0.028 61.923 62.100 -0.341 0.000 1.127 183 T CB 1.656 70.243 68.868 -0.469 0.000 0.952 183 T HN 0.262 nan 8.240 nan 0.000 0.540 184 S N 1.268 116.737 115.700 -0.384 0.000 2.618 184 S HA 0.769 5.247 4.470 0.013 0.000 0.277 184 S C -0.954 173.559 174.600 -0.145 0.000 1.138 184 S CA -1.347 56.692 58.200 -0.269 0.000 0.844 184 S CB 1.183 64.257 63.200 -0.210 0.000 1.127 184 S HN 0.943 nan 8.310 nan 0.000 0.474 185 F N -0.088 119.693 119.950 -0.282 0.000 2.449 185 F HA 0.921 5.457 4.527 0.015 0.000 0.342 185 F C 0.232 175.930 175.800 -0.170 0.000 1.127 185 F CA -1.261 56.614 58.000 -0.209 0.000 0.975 185 F CB 0.664 39.532 39.000 -0.221 0.000 1.146 185 F HN 0.865 nan 8.300 nan 0.000 0.444 186 A N 3.117 125.915 122.820 -0.036 0.000 2.366 186 A HA 0.217 4.545 4.320 0.013 0.000 0.250 186 A C -0.721 176.910 177.584 0.078 0.000 1.099 186 A CA -0.529 51.490 52.037 -0.031 0.000 0.794 186 A CB 0.228 19.249 19.000 0.035 0.000 1.056 186 A HN 0.895 nan 8.150 nan 0.000 0.499 187 W N 1.702 123.075 121.300 0.123 0.000 2.322 187 W HA 0.420 5.088 4.660 0.014 0.000 0.328 187 W C 0.845 177.513 176.519 0.248 0.000 1.395 187 W CA 1.731 59.165 57.345 0.149 0.000 1.267 187 W CB 0.311 29.789 29.460 0.031 0.000 1.259 187 W HN 0.852 nan 8.180 nan 0.000 0.560 188 H N 0.104 119.366 119.070 0.320 0.000 2.969 188 H HA 0.352 4.916 4.556 0.014 0.000 0.304 188 H C -1.039 174.188 175.328 -0.167 0.000 1.400 188 H CA -0.814 55.327 56.048 0.155 0.000 1.182 188 H CB 0.472 30.248 29.762 0.024 0.000 1.865 188 H HN 0.264 nan 8.280 nan 0.000 0.512 189 T N -0.657 113.647 114.554 -0.415 0.000 2.950 189 T HA 0.406 4.764 4.350 0.013 0.000 0.288 189 T C -0.006 174.627 174.700 -0.111 0.000 1.035 189 T CA -0.963 60.852 62.100 -0.475 0.000 1.028 189 T CB 2.210 70.732 68.868 -0.576 0.000 1.109 189 T HN 0.512 nan 8.240 nan 0.000 0.514 190 E N 1.315 121.502 120.200 -0.021 0.000 2.425 190 E HA 0.111 4.468 4.350 0.013 0.000 0.258 190 E C -0.087 176.562 176.600 0.081 0.000 1.151 190 E CA -0.214 56.235 56.400 0.081 0.000 0.958 190 E CB 0.278 29.978 29.700 0.001 0.000 0.968 190 E HN 0.619 nan 8.360 nan 0.000 0.451 191 D N 1.929 122.383 120.400 0.091 0.000 2.455 191 D HA -0.067 4.580 4.640 0.013 0.000 0.241 191 D C 0.960 177.323 176.300 0.105 0.000 1.138 191 D CA 0.422 54.479 54.000 0.095 0.000 0.877 191 D CB 0.437 41.283 40.800 0.077 0.000 1.187 191 D HN 0.249 nan 8.370 nan 0.000 0.451 192 M N 1.251 120.947 119.600 0.161 0.000 2.856 192 M HA -0.247 4.241 4.480 0.013 0.000 0.189 192 M C -0.284 176.231 176.300 0.357 0.000 0.612 192 M CA 0.611 56.066 55.300 0.260 0.000 0.673 192 M CB -1.913 30.875 32.600 0.314 0.000 2.440 192 M HN 0.512 nan 8.290 nan 0.000 0.437 193 D N -0.188 120.347 120.400 0.226 0.000 2.708 193 D HA -0.188 4.460 4.640 0.013 0.000 0.236 193 D C 0.289 176.695 176.300 0.176 0.000 1.146 193 D CA 0.850 54.970 54.000 0.200 0.000 0.662 193 D CB -1.230 39.747 40.800 0.294 0.000 1.059 193 D HN 0.523 nan 8.370 nan 0.000 0.428 194 L N -0.853 120.362 121.223 -0.014 0.000 2.482 194 L HA 0.245 4.593 4.340 0.013 0.000 0.242 194 L C 1.171 177.808 176.870 -0.390 0.000 1.210 194 L CA -0.488 54.121 54.840 -0.384 0.000 0.819 194 L CB 0.220 41.946 42.059 -0.555 0.000 1.203 194 L HN -0.067 nan 8.230 nan 0.000 0.495 195 Y N -0.628 119.226 120.300 -0.745 0.000 2.326 195 Y HA 0.351 4.908 4.550 0.012 0.000 0.324 195 Y C 0.543 175.937 175.900 -0.843 0.000 1.291 195 Y CA -0.249 57.275 58.100 -0.961 0.000 1.348 195 Y CB 1.390 38.691 38.460 -1.932 0.000 1.294 195 Y HN 0.509 nan 8.280 nan 0.000 0.525 196 S N 1.632 117.075 115.700 -0.428 0.000 2.569 196 S HA 0.743 5.220 4.470 0.013 0.000 0.280 196 S C -1.340 173.298 174.600 0.064 0.000 1.111 196 S CA -0.862 57.253 58.200 -0.143 0.000 0.887 196 S CB 1.832 65.011 63.200 -0.035 0.000 1.095 196 S HN 0.686 nan 8.310 nan 0.000 0.476 197 I N 1.892 122.586 120.570 0.206 0.000 2.582 197 I HA 0.574 4.752 4.170 0.013 0.000 0.292 197 I C -1.646 174.620 176.117 0.248 0.000 1.066 197 I CA -0.584 60.881 61.300 0.276 0.000 1.053 197 I CB 1.839 39.991 38.000 0.254 0.000 1.241 197 I HN 0.861 nan 8.210 nan 0.000 0.421 198 N N 6.325 125.203 118.700 0.296 0.000 2.454 198 N HA 0.234 4.981 4.740 0.013 0.000 0.291 198 N C -2.251 173.435 175.510 0.294 0.000 1.079 198 N CA -0.301 52.904 53.050 0.258 0.000 0.893 198 N CB 1.891 40.518 38.487 0.235 0.000 1.512 198 N HN 0.580 nan 8.380 nan 0.000 0.497 199 Y N 3.747 124.085 120.300 0.062 0.000 2.335 199 Y HA 0.493 5.050 4.550 0.010 0.000 0.338 199 Y C -0.985 174.719 175.900 -0.326 0.000 0.977 199 Y CA -0.979 56.962 58.100 -0.264 0.000 1.114 199 Y CB 1.015 39.254 38.460 -0.369 0.000 1.182 199 Y HN 0.450 nan 8.280 nan 0.000 0.463 200 L N 7.306 127.962 121.223 -0.944 0.000 2.282 200 L HA 0.260 4.608 4.340 0.013 0.000 0.287 200 L C 0.886 177.145 176.870 -1.018 0.000 1.075 200 L CA 0.300 54.696 54.840 -0.741 0.000 0.839 200 L CB -0.214 41.557 42.059 -0.480 0.000 1.219 200 L HN 0.821 nan 8.230 nan 0.000 0.434 201 H N 5.141 123.828 119.070 -0.638 0.000 2.321 201 H HA -0.012 4.553 4.556 0.014 0.000 0.300 201 H C -0.094 175.022 175.328 -0.353 0.000 1.087 201 H CA 1.985 57.798 56.048 -0.391 0.000 1.319 201 H CB 0.113 29.700 29.762 -0.292 0.000 1.379 201 H HN 0.610 nan 8.280 nan 0.000 0.501 202 F N -3.391 116.354 119.950 -0.342 0.000 2.807 202 F HA 0.499 5.031 4.527 0.009 0.000 0.316 202 F C 0.237 175.904 175.800 -0.221 0.000 1.162 202 F CA -0.395 57.437 58.000 -0.279 0.000 0.910 202 F CB 0.765 39.551 39.000 -0.358 0.000 1.314 202 F HN 0.341 nan 8.300 nan 0.000 0.454 203 G N 0.842 109.748 108.800 0.177 0.000 2.428 203 G HA2 0.191 4.158 3.960 0.013 0.000 0.202 203 G HA3 0.191 4.158 3.960 0.013 0.000 0.202 203 G C -1.262 173.677 174.900 0.064 0.000 1.247 203 G CA -0.493 44.683 45.100 0.126 0.000 1.020 203 G HN 0.872 nan 8.290 nan 0.000 0.529 204 E N 1.247 121.503 120.200 0.094 0.000 2.392 204 E HA 0.469 4.826 4.350 0.013 0.000 0.256 204 E C -1.873 174.711 176.600 -0.026 0.000 1.145 204 E CA -1.303 55.162 56.400 0.109 0.000 0.929 204 E CB 0.034 29.879 29.700 0.240 0.000 0.998 204 E HN 0.287 nan 8.360 nan 0.000 0.442 205 P HA 0.116 nan 4.420 nan 0.000 0.273 205 P C -0.608 176.428 177.300 -0.439 0.000 1.250 205 P CA -0.014 62.869 63.100 -0.362 0.000 0.793 205 P CB 0.501 31.878 31.700 -0.538 0.000 1.011 206 K N 0.834 121.042 120.400 -0.321 0.000 2.463 206 K HA 0.440 4.767 4.320 0.013 0.000 0.255 206 K C -1.032 175.448 176.600 -0.200 0.000 0.942 206 K CA -0.337 55.807 56.287 -0.238 0.000 0.814 206 K CB 0.775 33.193 32.500 -0.138 0.000 1.122 206 K HN 0.297 nan 8.250 nan 0.000 0.425 207 S N 3.039 118.498 115.700 -0.401 0.000 2.541 207 S HA 0.492 4.970 4.470 0.013 0.000 0.283 207 S C -1.331 173.011 174.600 -0.430 0.000 1.196 207 S CA -0.594 57.398 58.200 -0.347 0.000 1.062 207 S CB 0.385 63.323 63.200 -0.436 0.000 1.009 207 S HN 0.445 nan 8.310 nan 0.000 0.502 208 W N 1.443 122.519 121.300 -0.374 0.000 2.761 208 W HA 0.594 5.261 4.660 0.011 0.000 0.340 208 W C -1.060 175.256 176.519 -0.338 0.000 1.072 208 W CA -0.748 56.453 57.345 -0.239 0.000 1.215 208 W CB 0.590 30.050 29.460 0.000 0.000 1.420 208 W HN 0.538 nan 8.180 nan 0.000 0.519 209 Y N 1.209 121.633 120.300 0.208 0.000 2.446 209 Y HA 0.602 5.159 4.550 0.012 0.000 0.345 209 Y C 0.265 176.391 175.900 0.377 0.000 0.984 209 Y CA -0.885 57.373 58.100 0.264 0.000 1.058 209 Y CB 2.531 41.035 38.460 0.074 0.000 1.220 209 Y HN 0.271 nan 8.280 nan 0.000 0.455 210 S N 1.679 117.811 115.700 0.719 0.000 2.536 210 S HA 0.718 5.196 4.470 0.013 0.000 0.271 210 S C -1.925 173.050 174.600 0.624 0.000 1.134 210 S CA -0.585 58.010 58.200 0.657 0.000 0.897 210 S CB 1.128 64.587 63.200 0.432 0.000 1.094 210 S HN 0.378 nan 8.310 nan 0.000 0.473 211 V N 5.621 125.867 119.914 0.554 0.000 2.417 211 V HA 0.490 4.618 4.120 0.013 0.000 0.291 211 V C -2.323 173.934 176.094 0.272 0.000 1.024 211 V CA -2.063 60.455 62.300 0.364 0.000 0.861 211 V CB 1.646 33.595 31.823 0.210 0.000 0.985 211 V HN 0.738 nan 8.190 nan 0.000 0.436 212 P HA 0.099 nan 4.420 nan 0.000 0.264 212 P C -2.095 175.257 177.300 0.088 0.000 1.183 212 P CA -0.792 62.401 63.100 0.154 0.000 0.763 212 P CB 0.213 32.028 31.700 0.192 0.000 0.807 213 P HA -0.225 nan 4.420 nan 0.000 0.216 213 P C 1.367 178.530 177.300 -0.229 0.000 1.150 213 P CA 1.371 64.436 63.100 -0.058 0.000 0.843 213 P CB -0.093 31.615 31.700 0.012 0.000 0.787 214 E N -1.342 118.758 120.200 -0.165 0.000 2.219 214 E HA -0.232 4.126 4.350 0.013 0.000 0.198 214 E C 0.802 177.213 176.600 -0.316 0.000 0.998 214 E CA 1.004 57.287 56.400 -0.196 0.000 0.818 214 E CB -0.109 29.429 29.700 -0.270 0.000 0.741 214 E HN 0.417 nan 8.360 nan 0.000 0.477 215 H N -2.026 117.082 119.070 0.063 0.000 2.674 215 H HA 0.188 4.752 4.556 0.013 0.000 0.274 215 H C 1.489 176.859 175.328 0.069 0.000 1.121 215 H CA 0.476 56.566 56.048 0.069 0.000 1.132 215 H CB 0.794 30.588 29.762 0.052 0.000 1.606 215 H HN 0.228 nan 8.280 nan 0.000 0.558 216 G N 1.664 110.571 108.800 0.178 0.000 2.476 216 G HA2 -0.322 3.646 3.960 0.013 0.000 0.218 216 G HA3 -0.322 3.646 3.960 0.013 0.000 0.218 216 G C 1.800 176.824 174.900 0.207 0.000 1.164 216 G CA 0.732 45.929 45.100 0.162 0.000 0.768 216 G HN 0.197 nan 8.290 nan 0.000 0.560 217 K N -0.100 120.492 120.400 0.319 0.000 2.211 217 K HA 0.040 4.367 4.320 0.013 0.000 0.204 217 K C 2.462 179.109 176.600 0.079 0.000 1.047 217 K CA 0.714 57.130 56.287 0.216 0.000 0.935 217 K CB -0.173 32.443 32.500 0.192 0.000 0.728 217 K HN 0.252 nan 8.250 nan 0.000 0.452 218 R N 0.045 120.587 120.500 0.070 0.000 2.090 218 R HA -0.018 4.329 4.340 0.013 0.000 0.228 218 R C 1.999 178.242 176.300 -0.094 0.000 1.110 218 R CA 0.778 56.883 56.100 0.008 0.000 0.973 218 R CB -0.179 30.149 30.300 0.047 0.000 0.869 218 R HN 0.195 nan 8.270 nan 0.000 0.440 219 L N 1.399 122.527 121.223 -0.159 0.000 2.056 219 L HA -0.150 4.198 4.340 0.013 0.000 0.207 219 L C 1.408 178.061 176.870 -0.361 0.000 1.078 219 L CA 1.929 56.561 54.840 -0.346 0.000 0.749 219 L CB -0.554 41.173 42.059 -0.554 0.000 0.901 219 L HN 0.275 nan 8.230 nan 0.000 0.433 220 E N -0.270 119.758 120.200 -0.286 0.000 2.110 220 E HA -0.234 4.124 4.350 0.013 0.000 0.193 220 E C 2.138 178.683 176.600 -0.091 0.000 0.988 220 E CA 1.134 57.422 56.400 -0.187 0.000 0.804 220 E CB -0.034 29.649 29.700 -0.029 0.000 0.745 220 E HN 0.551 nan 8.360 nan 0.000 0.458 221 R N 0.388 120.836 120.500 -0.087 0.000 2.092 221 R HA -0.101 4.246 4.340 0.013 0.000 0.231 221 R C 2.464 178.650 176.300 -0.190 0.000 1.119 221 R CA 0.714 56.761 56.100 -0.090 0.000 0.970 221 R CB -0.347 29.911 30.300 -0.071 0.000 0.864 221 R HN 0.097 nan 8.270 nan 0.000 0.440 222 L N 0.923 121.986 121.223 -0.266 0.000 2.017 222 L HA -0.097 4.250 4.340 0.013 0.000 0.208 222 L C 2.331 178.909 176.870 -0.488 0.000 1.073 222 L CA 1.979 56.519 54.840 -0.501 0.000 0.745 222 L CB -0.622 41.174 42.059 -0.438 0.000 0.894 222 L HN 0.150 nan 8.230 nan 0.000 0.432 223 A N -0.702 122.025 122.820 -0.155 0.000 1.908 223 A HA -0.276 4.051 4.320 0.013 0.000 0.218 223 A C 2.308 180.100 177.584 0.346 0.000 1.181 223 A CA 2.121 54.279 52.037 0.202 0.000 0.627 223 A CB -0.616 18.458 19.000 0.123 0.000 0.818 223 A HN 0.418 nan 8.150 nan 0.000 0.445 224 K N -0.430 120.086 120.400 0.193 0.000 2.063 224 K HA -0.082 4.246 4.320 0.013 0.000 0.208 224 K C 1.997 178.586 176.600 -0.018 0.000 1.048 224 K CA 1.454 57.837 56.287 0.161 0.000 0.928 224 K CB -0.792 31.761 32.500 0.088 0.000 0.713 224 K HN 0.452 nan 8.250 nan 0.000 0.442 225 G N -0.912 107.775 108.800 -0.188 0.000 2.408 225 G HA2 -0.196 3.772 3.960 0.013 0.000 0.217 225 G HA3 -0.196 3.772 3.960 0.013 0.000 0.217 225 G C 1.395 176.127 174.900 -0.280 0.000 1.150 225 G CA 0.497 45.423 45.100 -0.290 0.000 0.776 225 G HN 0.275 nan 8.290 nan 0.000 0.542 226 F N -0.807 118.989 119.950 -0.256 0.000 2.259 226 F HA 0.238 4.773 4.527 0.012 0.000 0.298 226 F C 0.603 175.920 175.800 -0.805 0.000 1.088 226 F CA 0.089 57.753 58.000 -0.560 0.000 1.358 226 F CB 0.216 38.802 39.000 -0.689 0.000 1.040 226 F HN -0.010 nan 8.300 nan 0.000 0.505 227 F N 0.326 120.304 119.950 0.048 0.000 2.542 227 F HA 0.288 4.824 4.527 0.015 0.000 0.323 227 F C -1.712 173.937 175.800 -0.251 0.000 1.411 227 F CA -2.262 55.666 58.000 -0.120 0.000 1.124 227 F CB -0.021 38.848 39.000 -0.217 0.000 1.331 227 F HN -0.247 nan 8.300 nan 0.000 0.560 228 P HA -0.160 nan 4.420 nan 0.000 0.216 228 P C 1.781 179.032 177.300 -0.083 0.000 1.150 228 P CA 1.630 64.687 63.100 -0.072 0.000 0.837 228 P CB 0.303 31.969 31.700 -0.057 0.000 0.786 229 G N 0.194 108.959 108.800 -0.059 0.000 2.446 229 G HA2 -0.233 3.735 3.960 0.013 0.000 0.217 229 G HA3 -0.233 3.735 3.960 0.013 0.000 0.217 229 G C 1.772 176.614 174.900 -0.097 0.000 1.168 229 G CA 1.087 46.160 45.100 -0.045 0.000 0.771 229 G HN 0.255 nan 8.290 nan 0.000 0.551 230 S N 1.102 116.673 115.700 -0.214 0.000 2.368 230 S HA 0.064 4.541 4.470 0.013 0.000 0.224 230 S C 2.794 177.140 174.600 -0.424 0.000 1.029 230 S CA 1.065 59.043 58.200 -0.371 0.000 0.988 230 S CB -0.385 62.379 63.200 -0.726 0.000 0.838 230 S HN 0.588 nan 8.310 nan 0.000 0.462 231 A N 2.274 124.776 122.820 -0.529 0.000 1.908 231 A HA -0.249 4.078 4.320 0.013 0.000 0.218 231 A C 2.168 179.742 177.584 -0.016 0.000 1.181 231 A CA 1.847 53.786 52.037 -0.162 0.000 0.627 231 A CB -0.811 18.157 19.000 -0.052 0.000 0.818 231 A HN 0.737 nan 8.150 nan 0.000 0.445 232 Q N -0.175 119.602 119.800 -0.039 0.000 2.369 232 Q HA -0.052 4.295 4.340 0.013 0.000 0.206 232 Q C 1.616 177.630 176.000 0.025 0.000 0.963 232 Q CA 1.591 57.396 55.803 0.003 0.000 0.894 232 Q CB -0.395 28.341 28.738 -0.004 0.000 0.965 232 Q HN 0.649 nan 8.270 nan 0.000 0.475 233 S N -0.964 114.752 115.700 0.028 0.000 2.548 233 S HA 0.181 4.659 4.470 0.013 0.000 0.215 233 S C 0.304 174.967 174.600 0.104 0.000 0.976 233 S CA -0.131 58.106 58.200 0.061 0.000 0.908 233 S CB 0.608 63.846 63.200 0.064 0.000 0.781 233 S HN 0.465 nan 8.310 nan 0.000 0.519 234 C N 2.223 121.592 119.300 0.115 0.000 3.072 234 C HA 0.416 4.884 4.460 0.013 0.000 0.400 234 C C 0.875 175.966 174.990 0.169 0.000 1.075 234 C CA -0.561 58.547 59.018 0.150 0.000 1.272 234 C CB 0.398 28.267 27.740 0.215 0.000 1.670 234 C HN 0.504 nan 8.230 nan 0.000 0.516 235 E N 3.465 123.749 120.200 0.140 0.000 2.070 235 E HA -0.083 4.275 4.350 0.013 0.000 0.197 235 E C 1.428 178.134 176.600 0.177 0.000 1.004 235 E CA 1.828 58.323 56.400 0.159 0.000 0.805 235 E CB -0.278 29.488 29.700 0.110 0.000 0.744 235 E HN 0.902 nan 8.360 nan 0.000 0.451 236 A N 0.913 123.792 122.820 0.100 0.000 2.840 236 A HA 0.290 4.618 4.320 0.013 0.000 0.269 236 A C 0.965 178.462 177.584 -0.144 0.000 1.439 236 A CA -0.225 51.822 52.037 0.017 0.000 1.083 236 A CB -1.546 17.483 19.000 0.048 0.000 1.019 236 A HN 0.421 nan 8.150 nan 0.000 0.607 237 F N -1.528 118.273 119.950 -0.248 0.000 2.269 237 F HA -0.129 4.405 4.527 0.013 0.000 0.301 237 F C 1.251 176.789 175.800 -0.437 0.000 1.082 237 F CA 1.035 58.680 58.000 -0.592 0.000 1.360 237 F CB -0.547 38.289 39.000 -0.273 0.000 1.041 237 F HN 0.221 nan 8.300 nan 0.000 0.512 238 L N 0.514 121.149 121.223 -0.980 0.000 2.265 238 L HA -0.119 4.229 4.340 0.013 0.000 0.215 238 L C 2.528 179.307 176.870 -0.152 0.000 1.117 238 L CA 1.064 55.552 54.840 -0.586 0.000 0.782 238 L CB -0.630 41.173 42.059 -0.426 0.000 0.914 238 L HN 0.169 nan 8.230 nan 0.000 0.441 239 R N -0.921 119.506 120.500 -0.120 0.000 2.285 239 R HA -0.110 4.238 4.340 0.013 0.000 0.213 239 R C 1.736 178.109 176.300 0.122 0.000 1.068 239 R CA 0.635 56.760 56.100 0.041 0.000 1.004 239 R CB -0.358 29.982 30.300 0.066 0.000 0.873 239 R HN 0.588 nan 8.270 nan 0.000 0.467 240 H N 0.667 119.760 119.070 0.038 0.000 2.521 240 H HA 0.031 4.594 4.556 0.013 0.000 0.286 240 H C 0.184 175.511 175.328 -0.002 0.000 1.034 240 H CA 0.080 56.148 56.048 0.033 0.000 1.278 240 H CB 0.155 29.949 29.762 0.053 0.000 1.386 240 H HN -0.022 nan 8.280 nan 0.000 0.567 241 K N -0.535 119.925 120.400 0.099 0.000 3.150 241 K HA -0.226 4.101 4.320 0.013 0.000 0.267 241 K C 0.066 176.674 176.600 0.013 0.000 1.028 241 K CA 0.585 56.883 56.287 0.019 0.000 0.753 241 K CB -1.052 31.415 32.500 -0.055 0.000 1.288 241 K HN 0.434 nan 8.250 nan 0.000 0.473 242 M N -1.051 118.558 119.600 0.015 0.000 2.279 242 M HA 0.022 4.510 4.480 0.013 0.000 0.306 242 M C -0.109 176.159 176.300 -0.053 0.000 0.965 242 M CA 0.171 55.439 55.300 -0.053 0.000 1.038 242 M CB 1.319 33.845 32.600 -0.124 0.000 1.636 242 M HN -0.008 nan 8.290 nan 0.000 0.574 243 T N 2.714 117.261 114.554 -0.012 0.000 2.744 243 T HA 0.586 4.944 4.350 0.013 0.000 0.291 243 T C -0.374 174.452 174.700 0.209 0.000 0.957 243 T CA -0.169 61.932 62.100 0.003 0.000 1.002 243 T CB 1.016 69.838 68.868 -0.077 0.000 0.919 243 T HN 0.110 nan 8.240 nan 0.000 0.468 244 L N 4.557 125.959 121.223 0.298 0.000 2.322 244 L HA 0.672 5.020 4.340 0.013 0.000 0.281 244 L C -0.450 176.787 176.870 0.611 0.000 1.014 244 L CA -0.890 54.227 54.840 0.462 0.000 0.815 244 L CB 1.459 43.746 42.059 0.380 0.000 1.247 244 L HN 0.511 nan 8.230 nan 0.000 0.421 245 I N 1.783 122.767 120.570 0.689 0.000 2.534 245 I HA 0.225 4.402 4.170 0.013 0.000 0.288 245 I C 0.120 176.303 176.117 0.110 0.000 1.077 245 I CA -0.416 61.098 61.300 0.357 0.000 1.051 245 I CB 2.437 40.512 38.000 0.125 0.000 1.234 245 I HN 0.657 nan 8.210 nan 0.000 0.425 246 S N 6.725 122.161 115.700 -0.439 0.000 2.603 246 S HA 0.367 4.844 4.470 0.013 0.000 0.268 246 S C -1.552 172.549 174.600 -0.833 0.000 1.317 246 S CA -0.927 56.469 58.200 -1.339 0.000 1.012 246 S CB 1.064 63.428 63.200 -1.394 0.000 0.926 246 S HN 0.506 nan 8.310 nan 0.000 0.539 247 P HA -0.103 nan 4.420 nan 0.000 0.218 247 P C 1.601 178.698 177.300 -0.339 0.000 1.148 247 P CA 0.974 63.634 63.100 -0.733 0.000 0.822 247 P CB -0.071 31.385 31.700 -0.406 0.000 0.784 248 L N -1.602 119.443 121.223 -0.297 0.000 2.083 248 L HA -0.137 4.211 4.340 0.013 0.000 0.209 248 L C 2.814 179.630 176.870 -0.089 0.000 1.083 248 L CA 1.278 56.043 54.840 -0.124 0.000 0.752 248 L CB -0.768 41.212 42.059 -0.132 0.000 0.899 248 L HN -0.049 nan 8.230 nan 0.000 0.433 249 M N -0.551 118.956 119.600 -0.156 0.000 2.132 249 M HA -0.165 4.323 4.480 0.013 0.000 0.263 249 M C 2.346 178.706 176.300 0.100 0.000 1.065 249 M CA 1.652 56.942 55.300 -0.016 0.000 1.122 249 M CB -0.831 31.689 32.600 -0.134 0.000 1.365 249 M HN 0.239 nan 8.290 nan 0.000 0.411 250 L N -0.498 120.683 121.223 -0.071 0.000 2.012 250 L HA -0.268 4.080 4.340 0.013 0.000 0.210 250 L C 2.567 179.523 176.870 0.144 0.000 1.073 250 L CA 1.407 56.227 54.840 -0.034 0.000 0.748 250 L CB -0.776 41.095 42.059 -0.313 0.000 0.891 250 L HN 0.327 nan 8.230 nan 0.000 0.431 251 K N 0.755 121.269 120.400 0.190 0.000 2.032 251 K HA -0.261 4.066 4.320 0.013 0.000 0.209 251 K C 2.247 178.892 176.600 0.076 0.000 1.048 251 K CA 1.711 58.123 56.287 0.208 0.000 0.927 251 K CB -0.053 32.572 32.500 0.209 0.000 0.712 251 K HN 0.094 nan 8.250 nan 0.000 0.441 252 K N -0.383 120.034 120.400 0.028 0.000 2.152 252 K HA -0.178 4.149 4.320 0.013 0.000 0.206 252 K C 0.783 177.207 176.600 -0.293 0.000 1.048 252 K CA 1.480 57.689 56.287 -0.129 0.000 0.933 252 K CB -0.015 32.387 32.500 -0.164 0.000 0.721 252 K HN 0.228 nan 8.250 nan 0.000 0.447 253 Y N -0.162 120.148 120.300 0.016 0.000 2.571 253 Y HA 0.242 4.800 4.550 0.013 0.000 0.275 253 Y C 1.082 176.970 175.900 -0.021 0.000 1.179 253 Y CA 0.219 58.318 58.100 -0.002 0.000 1.242 253 Y CB 0.858 39.317 38.460 -0.002 0.000 1.126 253 Y HN 0.305 nan 8.280 nan 0.000 0.524 254 G N 0.991 109.825 108.800 0.056 0.000 2.168 254 G HA2 -0.325 3.643 3.960 0.013 0.000 0.257 254 G HA3 -0.325 3.643 3.960 0.013 0.000 0.257 254 G C 0.088 174.993 174.900 0.010 0.000 0.997 254 G CA 0.100 45.213 45.100 0.021 0.000 0.708 254 G HN 0.391 nan 8.290 nan 0.000 0.520 255 I N 2.898 123.501 120.570 0.055 0.000 2.337 255 I HA 0.238 4.415 4.170 0.013 0.000 0.291 255 I C -1.385 174.793 176.117 0.101 0.000 1.046 255 I CA -2.130 59.181 61.300 0.018 0.000 1.324 255 I CB 1.061 39.051 38.000 -0.018 0.000 1.409 255 I HN -0.049 nan 8.210 nan 0.000 0.494 256 P HA 0.179 nan 4.420 nan 0.000 0.271 256 P C -0.987 176.442 177.300 0.214 0.000 1.216 256 P CA 0.250 63.346 63.100 -0.005 0.000 0.776 256 P CB 0.594 32.178 31.700 -0.194 0.000 0.881 257 F N -0.536 119.464 119.950 0.083 0.000 2.773 257 F HA 0.745 5.279 4.527 0.013 0.000 0.314 257 F C -1.892 174.027 175.800 0.197 0.000 1.160 257 F CA -1.062 57.047 58.000 0.182 0.000 0.920 257 F CB 1.275 40.423 39.000 0.246 0.000 1.323 257 F HN 0.169 nan 8.300 nan 0.000 0.457 258 D N 0.382 121.010 120.400 0.381 0.000 2.570 258 D HA 0.484 5.132 4.640 0.013 0.000 0.244 258 D C -1.834 174.733 176.300 0.445 0.000 1.178 258 D CA -0.560 53.567 54.000 0.213 0.000 0.881 258 D CB 2.662 43.531 40.800 0.116 0.000 1.453 258 D HN 0.850 nan 8.370 nan 0.000 0.447 259 K N -0.134 120.442 120.400 0.293 0.000 2.395 259 K HA 0.830 5.158 4.320 0.013 0.000 0.247 259 K C -1.511 175.103 176.600 0.022 0.000 0.973 259 K CA -0.971 55.439 56.287 0.206 0.000 0.828 259 K CB 2.587 35.232 32.500 0.241 0.000 1.272 259 K HN 0.173 nan 8.250 nan 0.000 0.439 260 V N 0.379 120.258 119.914 -0.059 0.000 3.147 260 V HA 0.424 4.552 4.120 0.013 0.000 0.299 260 V C -1.786 174.229 176.094 -0.131 0.000 1.302 260 V CA -0.264 61.969 62.300 -0.110 0.000 1.015 260 V CB 2.708 34.484 31.823 -0.078 0.000 1.086 260 V HN 0.991 nan 8.190 nan 0.000 0.437 261 T N 4.996 119.443 114.554 -0.178 0.000 2.792 261 T HA 0.411 4.769 4.350 0.013 0.000 0.280 261 T C -0.774 173.875 174.700 -0.086 0.000 0.990 261 T CA -0.147 61.867 62.100 -0.143 0.000 0.960 261 T CB 1.265 70.002 68.868 -0.218 0.000 0.939 261 T HN 0.791 nan 8.240 nan 0.000 0.439 262 Q N 3.305 123.094 119.800 -0.017 0.000 2.303 262 Q HA 0.232 4.580 4.340 0.013 0.000 0.257 262 Q C -0.489 175.448 176.000 -0.105 0.000 0.941 262 Q CA -0.575 55.200 55.803 -0.045 0.000 0.931 262 Q CB 0.719 29.505 28.738 0.080 0.000 1.215 262 Q HN 0.518 nan 8.270 nan 0.000 0.437 263 E N 1.667 121.797 120.200 -0.116 0.000 2.250 263 E HA 0.390 4.748 4.350 0.013 0.000 0.265 263 E C -0.587 175.913 176.600 -0.166 0.000 1.033 263 E CA -0.507 55.823 56.400 -0.116 0.000 0.888 263 E CB 1.240 30.900 29.700 -0.068 0.000 1.151 263 E HN 0.771 nan 8.360 nan 0.000 0.412 264 A N 0.174 122.905 122.820 -0.149 0.000 2.561 264 A HA 0.345 4.673 4.320 0.013 0.000 0.234 264 A C 1.207 178.662 177.584 -0.214 0.000 1.055 264 A CA 0.997 52.913 52.037 -0.201 0.000 0.756 264 A CB -0.556 18.392 19.000 -0.086 0.000 0.986 264 A HN 0.829 nan 8.150 nan 0.000 0.505 265 G N 1.142 109.710 108.800 -0.388 0.000 2.159 265 G HA2 -0.198 3.770 3.960 0.013 0.000 0.256 265 G HA3 -0.198 3.770 3.960 0.013 0.000 0.256 265 G C -0.062 174.710 174.900 -0.213 0.000 0.977 265 G CA 0.645 45.611 45.100 -0.224 0.000 0.652 265 G HN 0.920 nan 8.290 nan 0.000 0.531 266 E N -0.953 119.010 120.200 -0.396 0.000 2.207 266 E HA 0.662 5.020 4.350 0.013 0.000 0.270 266 E C -0.764 175.675 176.600 -0.267 0.000 0.927 266 E CA -0.883 55.376 56.400 -0.235 0.000 0.799 266 E CB 1.284 30.886 29.700 -0.164 0.000 1.172 266 E HN 0.133 nan 8.360 nan 0.000 0.404 267 F N 1.714 121.684 119.950 0.033 0.000 2.422 267 F HA 0.397 4.930 4.527 0.011 0.000 0.333 267 F C 0.263 176.062 175.800 -0.002 0.000 1.095 267 F CA -0.713 57.365 58.000 0.131 0.000 1.038 267 F CB 1.057 40.209 39.000 0.253 0.000 1.156 267 F HN 0.116 nan 8.300 nan 0.000 0.483 268 M N 4.630 124.323 119.600 0.154 0.000 2.393 268 M HA 0.482 4.970 4.480 0.013 0.000 0.316 268 M C -0.883 175.351 176.300 -0.109 0.000 1.087 268 M CA -0.573 54.608 55.300 -0.199 0.000 0.937 268 M CB 2.063 34.210 32.600 -0.755 0.000 1.668 268 M HN 0.422 nan 8.290 nan 0.000 0.438 269 I N 2.374 122.847 120.570 -0.161 0.000 2.418 269 I HA 0.345 4.522 4.170 0.013 0.000 0.287 269 I C 0.216 176.085 176.117 -0.414 0.000 1.008 269 I CA -0.566 60.623 61.300 -0.184 0.000 1.104 269 I CB 2.305 40.227 38.000 -0.129 0.000 1.264 269 I HN 0.696 nan 8.210 nan 0.000 0.438 270 T N 2.761 117.052 114.554 -0.437 0.000 2.902 270 T HA 0.649 5.007 4.350 0.013 0.000 0.283 270 T C -0.529 173.835 174.700 -0.559 0.000 1.009 270 T CA -0.406 61.437 62.100 -0.429 0.000 1.051 270 T CB 1.148 69.713 68.868 -0.505 0.000 0.999 270 T HN 0.137 nan 8.240 nan 0.000 0.474 271 F N 1.455 121.267 119.950 -0.231 0.000 2.497 271 F HA 0.541 5.077 4.527 0.015 0.000 0.331 271 F C -2.183 173.294 175.800 -0.538 0.000 1.060 271 F CA -2.844 54.883 58.000 -0.455 0.000 0.989 271 F CB 0.707 39.536 39.000 -0.286 0.000 1.245 271 F HN 0.367 nan 8.300 nan 0.000 0.486 272 P HA -0.109 nan 4.420 nan 0.000 0.258 272 P C -0.487 176.604 177.300 -0.348 0.000 1.172 272 P CA 0.946 63.666 63.100 -0.633 0.000 0.762 272 P CB -0.177 30.812 31.700 -1.185 0.000 0.764 273 Y N 1.691 121.836 120.300 -0.259 0.000 4.668 273 Y HA -0.226 4.331 4.550 0.012 0.000 0.234 273 Y C 0.657 176.454 175.900 -0.171 0.000 1.056 273 Y CA 1.317 59.323 58.100 -0.157 0.000 2.025 273 Y CB -1.692 36.815 38.460 0.078 0.000 1.613 273 Y HN 0.470 nan 8.280 nan 0.000 0.653 274 G N 0.963 109.655 108.800 -0.180 0.000 2.356 274 G HA2 0.376 4.344 3.960 0.013 0.000 0.300 274 G HA3 0.376 4.344 3.960 0.013 0.000 0.300 274 G C -0.781 174.118 174.900 -0.001 0.000 1.107 274 G CA -0.337 44.737 45.100 -0.043 0.000 0.960 274 G HN 0.307 nan 8.290 nan 0.000 0.418 275 Y N 3.406 123.738 120.300 0.053 0.000 2.359 275 Y HA 0.295 4.852 4.550 0.013 0.000 0.330 275 Y C 1.258 177.460 175.900 0.503 0.000 1.143 275 Y CA 0.209 58.402 58.100 0.154 0.000 1.318 275 Y CB 0.807 39.319 38.460 0.086 0.000 1.234 275 Y HN 0.672 nan 8.280 nan 0.000 0.522 276 H N 0.788 120.137 119.070 0.466 0.000 3.008 276 H HA 0.922 5.485 4.556 0.012 0.000 0.354 276 H C -1.696 173.563 175.328 -0.114 0.000 1.252 276 H CA -1.445 54.774 56.048 0.285 0.000 1.117 276 H CB 1.388 31.382 29.762 0.386 0.000 1.857 276 H HN 0.674 nan 8.280 nan 0.000 0.547 277 A N 0.027 122.545 122.820 -0.502 0.000 2.601 277 A HA 0.813 5.140 4.320 0.013 0.000 0.291 277 A C -0.635 176.229 177.584 -1.199 0.000 1.075 277 A CA -0.145 51.283 52.037 -1.015 0.000 0.671 277 A CB 1.727 19.666 19.000 -1.769 0.000 1.277 277 A HN 1.417 nan 8.150 nan 0.000 0.417 278 G N -1.111 106.462 108.800 -2.046 0.000 2.427 278 G HA2 0.793 4.761 3.960 0.013 0.000 0.306 278 G HA3 0.793 4.761 3.960 0.013 0.000 0.306 278 G C -1.362 172.831 174.900 -1.179 0.000 1.280 278 G CA 0.279 44.448 45.100 -1.552 0.000 0.837 278 G HN 2.136 nan 8.290 nan 0.000 0.482 279 F N -1.306 118.181 119.950 -0.771 0.000 2.693 279 F HA 0.709 5.243 4.527 0.012 0.000 0.309 279 F C -1.151 174.505 175.800 -0.240 0.000 1.129 279 F CA -1.614 56.020 58.000 -0.609 0.000 0.948 279 F CB 1.110 39.382 39.000 -1.213 0.000 1.315 279 F HN 0.354 nan 8.300 nan 0.000 0.447 280 N N 1.106 119.836 118.700 0.050 0.000 2.498 280 N HA 0.172 4.919 4.740 0.013 0.000 0.287 280 N C 0.258 176.074 175.510 0.510 0.000 1.097 280 N CA -0.389 52.761 53.050 0.167 0.000 0.973 280 N CB 1.030 39.593 38.487 0.128 0.000 1.153 280 N HN 0.746 nan 8.380 nan 0.000 0.472 281 H N 0.552 119.804 119.070 0.302 0.000 2.395 281 H HA 0.162 4.726 4.556 0.013 0.000 0.299 281 H C 1.353 176.974 175.328 0.488 0.000 1.070 281 H CA 0.978 57.303 56.048 0.460 0.000 1.356 281 H CB 0.188 30.113 29.762 0.270 0.000 1.401 281 H HN 0.737 nan 8.280 nan 0.000 0.524 282 G N -1.714 107.382 108.800 0.493 0.000 2.578 282 G HA2 0.225 4.193 3.960 0.013 0.000 0.302 282 G HA3 0.225 4.193 3.960 0.013 0.000 0.302 282 G C -1.383 173.758 174.900 0.401 0.000 1.243 282 G CA -0.813 44.550 45.100 0.439 0.000 0.843 282 G HN 0.097 nan 8.290 nan 0.000 0.486 283 F N 2.810 122.920 119.950 0.267 0.000 2.608 283 F HA 0.437 4.969 4.527 0.009 0.000 0.380 283 F C 0.373 176.326 175.800 0.256 0.000 1.083 283 F CA -0.023 58.153 58.000 0.293 0.000 1.266 283 F CB 0.139 39.302 39.000 0.272 0.000 1.076 283 F HN 0.811 nan 8.300 nan 0.000 0.574 284 N N 4.085 122.443 118.700 -0.570 0.000 3.261 284 N HA 0.377 5.125 4.740 0.013 0.000 0.248 284 N C -2.027 172.958 175.510 -0.876 0.000 1.498 284 N CA -0.885 51.757 53.050 -0.679 0.000 0.884 284 N CB 1.198 39.494 38.487 -0.319 0.000 1.428 284 N HN 0.712 nan 8.380 nan 0.000 0.517 285 C N 0.364 119.007 119.300 -1.096 0.000 2.551 285 C HA 0.952 5.419 4.460 0.013 0.000 0.332 285 C C -1.154 173.432 174.990 -0.673 0.000 1.139 285 C CA 0.106 58.501 59.018 -1.039 0.000 1.328 285 C CB -0.009 26.849 27.740 -1.471 0.000 1.903 285 C HN 0.997 nan 8.230 nan 0.000 0.459 286 A N 4.378 126.932 122.820 -0.443 0.000 2.414 286 A HA 0.837 5.164 4.320 0.013 0.000 0.306 286 A C -1.125 176.455 177.584 -0.008 0.000 1.054 286 A CA -0.396 51.509 52.037 -0.220 0.000 0.724 286 A CB 1.344 20.214 19.000 -0.216 0.000 1.267 286 A HN 0.945 nan 8.150 nan 0.000 0.418 287 E N 0.868 121.152 120.200 0.140 0.000 2.212 287 E HA 0.699 5.057 4.350 0.013 0.000 0.268 287 E C -0.466 176.294 176.600 0.266 0.000 0.902 287 E CA -0.338 56.232 56.400 0.284 0.000 0.779 287 E CB 1.451 31.443 29.700 0.487 0.000 1.172 287 E HN 0.908 nan 8.360 nan 0.000 0.409 288 S N 2.345 118.218 115.700 0.289 0.000 2.625 288 S HA 0.740 5.218 4.470 0.013 0.000 0.271 288 S C -0.742 173.964 174.600 0.177 0.000 1.161 288 S CA -0.634 57.699 58.200 0.222 0.000 0.820 288 S CB 2.092 65.380 63.200 0.145 0.000 1.137 288 S HN 0.523 nan 8.310 nan 0.000 0.470 289 T N 0.003 114.619 114.554 0.104 0.000 2.700 289 T HA 0.482 4.839 4.350 0.013 0.000 0.307 289 T C -1.859 172.855 174.700 0.023 0.000 1.580 289 T CA -0.696 61.415 62.100 0.018 0.000 0.992 289 T CB 1.103 69.947 68.868 -0.040 0.000 1.577 289 T HN 0.837 nan 8.240 nan 0.000 0.496 290 N N 0.070 118.745 118.700 -0.042 0.000 2.477 290 N HA 0.850 5.598 4.740 0.013 0.000 0.284 290 N C -1.050 174.432 175.510 -0.046 0.000 1.182 290 N CA -0.647 52.343 53.050 -0.099 0.000 0.949 290 N CB 1.174 39.561 38.487 -0.168 0.000 1.204 290 N HN 0.551 nan 8.380 nan 0.000 0.526 291 F N -1.699 118.111 119.950 -0.234 0.000 2.745 291 F HA 0.895 5.429 4.527 0.010 0.000 0.316 291 F C -1.606 173.980 175.800 -0.357 0.000 1.155 291 F CA -1.190 56.636 58.000 -0.290 0.000 0.937 291 F CB 0.792 39.623 39.000 -0.281 0.000 1.361 291 F HN 0.492 nan 8.300 nan 0.000 0.472 292 A N 0.440 123.193 122.820 -0.113 0.000 2.532 292 A HA 0.945 5.272 4.320 0.013 0.000 0.290 292 A C -0.732 176.824 177.584 -0.046 0.000 1.143 292 A CA -0.209 51.678 52.037 -0.249 0.000 0.728 292 A CB 1.486 20.132 19.000 -0.590 0.000 1.317 292 A HN 1.657 nan 8.150 nan 0.000 0.414 293 T N -2.340 112.254 114.554 0.067 0.000 2.787 293 T HA 0.481 4.839 4.350 0.013 0.000 0.297 293 T C 0.620 175.361 174.700 0.069 0.000 1.221 293 T CA -0.689 61.416 62.100 0.008 0.000 1.006 293 T CB 1.204 70.037 68.868 -0.059 0.000 1.328 293 T HN 0.552 nan 8.240 nan 0.000 0.509 294 R N -0.101 120.352 120.500 -0.077 0.000 2.105 294 R HA -0.059 4.288 4.340 0.013 0.000 0.239 294 R C 2.497 178.779 176.300 -0.031 0.000 1.135 294 R CA 1.456 57.456 56.100 -0.167 0.000 0.967 294 R CB -0.347 29.842 30.300 -0.185 0.000 0.861 294 R HN 0.632 nan 8.270 nan 0.000 0.442 295 R N 0.054 120.597 120.500 0.072 0.000 2.152 295 R HA -0.190 4.158 4.340 0.013 0.000 0.232 295 R C 1.976 178.406 176.300 0.217 0.000 1.117 295 R CA 1.413 57.587 56.100 0.123 0.000 0.981 295 R CB -0.259 30.127 30.300 0.144 0.000 0.870 295 R HN 0.321 nan 8.270 nan 0.000 0.451 296 W N 1.183 122.548 121.300 0.107 0.000 2.363 296 W HA -0.130 4.539 4.660 0.016 0.000 0.296 296 W C 1.332 177.877 176.519 0.042 0.000 1.212 296 W CA 1.164 58.555 57.345 0.076 0.000 1.260 296 W CB -0.288 29.192 29.460 0.032 0.000 1.131 296 W HN 0.002 nan 8.180 nan 0.000 0.530 297 I N 0.933 121.179 120.570 -0.541 0.000 2.121 297 I HA -0.430 3.748 4.170 0.013 0.000 0.243 297 I C 2.544 178.242 176.117 -0.698 0.000 1.047 297 I CA 2.016 62.812 61.300 -0.840 0.000 1.308 297 I CB -0.796 36.974 38.000 -0.382 0.000 1.015 297 I HN 0.003 nan 8.210 nan 0.000 0.410 298 E N 0.204 120.160 120.200 -0.406 0.000 2.085 298 E HA -0.216 4.142 4.350 0.013 0.000 0.194 298 E C 2.124 178.479 176.600 -0.409 0.000 0.994 298 E CA 1.590 57.771 56.400 -0.366 0.000 0.801 298 E CB -0.366 29.130 29.700 -0.340 0.000 0.743 298 E HN 0.573 nan 8.360 nan 0.000 0.453 299 Y N 0.242 120.287 120.300 -0.425 0.000 2.145 299 Y HA -0.129 4.429 4.550 0.013 0.000 0.286 299 Y C 2.541 178.221 175.900 -0.366 0.000 1.145 299 Y CA 1.361 59.273 58.100 -0.315 0.000 1.148 299 Y CB -0.830 37.525 38.460 -0.175 0.000 0.981 299 Y HN 0.124 nan 8.280 nan 0.000 0.507 300 G N -0.005 108.405 108.800 -0.651 0.000 2.440 300 G HA2 -0.269 3.699 3.960 0.013 0.000 0.218 300 G HA3 -0.269 3.699 3.960 0.013 0.000 0.218 300 G C 1.596 176.364 174.900 -0.220 0.000 1.154 300 G CA 1.082 45.876 45.100 -0.510 0.000 0.767 300 G HN 0.332 nan 8.290 nan 0.000 0.552 301 K N -0.069 120.166 120.400 -0.276 0.000 2.148 301 K HA -0.030 4.297 4.320 0.013 0.000 0.204 301 K C 2.378 178.996 176.600 0.030 0.000 1.050 301 K CA 1.109 57.373 56.287 -0.037 0.000 0.942 301 K CB -0.019 32.440 32.500 -0.067 0.000 0.724 301 K HN 0.359 nan 8.250 nan 0.000 0.446 302 Q N -0.116 119.649 119.800 -0.059 0.000 2.282 302 Q HA 0.224 4.572 4.340 0.013 0.000 0.206 302 Q C -0.264 175.728 176.000 -0.014 0.000 0.878 302 Q CA -0.423 55.353 55.803 -0.046 0.000 0.944 302 Q CB 1.040 29.701 28.738 -0.128 0.000 1.100 302 Q HN 0.171 nan 8.270 nan 0.000 0.509 303 A N 1.112 123.951 122.820 0.032 0.000 2.546 303 A HA 0.169 4.497 4.320 0.013 0.000 0.243 303 A C 0.174 177.812 177.584 0.090 0.000 1.063 303 A CA -0.024 52.067 52.037 0.090 0.000 0.757 303 A CB 0.289 19.378 19.000 0.147 0.000 0.991 303 A HN 0.104 nan 8.150 nan 0.000 0.503 304 V N 5.080 125.055 119.914 0.102 0.000 2.408 304 V HA 0.232 4.360 4.120 0.013 0.000 0.267 304 V C 0.366 176.526 176.094 0.109 0.000 1.047 304 V CA 0.073 62.431 62.300 0.097 0.000 0.937 304 V CB 0.225 32.110 31.823 0.104 0.000 0.999 304 V HN 0.687 nan 8.190 nan 0.000 0.472 305 L N 4.397 125.681 121.223 0.101 0.000 2.352 305 L HA 0.537 4.884 4.340 0.013 0.000 0.269 305 L C 0.423 177.354 176.870 0.101 0.000 1.034 305 L CA -0.497 54.407 54.840 0.106 0.000 0.806 305 L CB 1.559 43.684 42.059 0.110 0.000 1.244 305 L HN 0.747 nan 8.230 nan 0.000 0.447 306 C N 0.752 120.118 119.300 0.110 0.000 2.585 306 C HA 0.328 4.796 4.460 0.013 0.000 0.406 306 C C 1.515 176.585 174.990 0.133 0.000 1.312 306 C CA 0.117 59.212 59.018 0.128 0.000 1.924 306 C CB 0.234 28.076 27.740 0.171 0.000 2.578 306 C HN 0.947 nan 8.230 nan 0.000 0.580 307 S N 2.927 118.705 115.700 0.130 0.000 2.520 307 S HA -0.051 4.426 4.470 0.013 0.000 0.219 307 S C 1.558 176.225 174.600 0.112 0.000 1.028 307 S CA 0.598 58.863 58.200 0.108 0.000 0.921 307 S CB -0.842 62.410 63.200 0.087 0.000 0.844 307 S HN 1.288 nan 8.310 nan 0.000 0.495 308 C N 2.049 121.437 119.300 0.146 0.000 2.449 308 C HA 0.368 4.836 4.460 0.013 0.000 0.283 308 C C 1.016 176.066 174.990 0.099 0.000 1.453 308 C CA -0.694 58.403 59.018 0.131 0.000 1.779 308 C CB -1.474 26.372 27.740 0.176 0.000 1.779 308 C HN 0.424 nan 8.230 nan 0.000 0.546 309 R N 0.496 121.061 120.500 0.108 0.000 2.637 309 R HA 0.484 4.832 4.340 0.013 0.000 0.291 309 R C -0.821 175.521 176.300 0.071 0.000 0.963 309 R CA -0.382 55.757 56.100 0.066 0.000 0.901 309 R CB 1.317 31.648 30.300 0.051 0.000 1.160 309 R HN 0.166 nan 8.270 nan 0.000 0.457 310 K N 1.687 122.119 120.400 0.054 0.000 2.533 310 K HA 0.118 4.446 4.320 0.013 0.000 0.207 310 K C -0.818 175.813 176.600 0.053 0.000 1.052 310 K CA 0.098 56.419 56.287 0.055 0.000 1.030 310 K CB 0.299 32.828 32.500 0.048 0.000 1.522 310 K HN 0.522 nan 8.250 nan 0.000 0.543 311 D N 1.102 121.538 120.400 0.061 0.000 2.649 311 D HA 0.013 4.660 4.640 0.013 0.000 0.507 311 D C -0.437 175.905 176.300 0.070 0.000 1.091 311 D CA -0.030 54.005 54.000 0.059 0.000 1.076 311 D CB 0.309 41.140 40.800 0.051 0.000 1.647 311 D HN 0.259 nan 8.370 nan 0.000 0.356 312 M N 1.216 120.865 119.600 0.081 0.000 2.245 312 M HA 0.214 4.702 4.480 0.013 0.000 0.330 312 M C 0.599 176.953 176.300 0.091 0.000 1.098 312 M CA -0.285 55.072 55.300 0.095 0.000 1.172 312 M CB 0.724 33.392 32.600 0.113 0.000 1.467 312 M HN -0.211 nan 8.290 nan 0.000 0.454 313 V N 3.937 123.906 119.914 0.092 0.000 2.529 313 V HA 0.097 4.224 4.120 0.013 0.000 0.292 313 V C 0.633 176.789 176.094 0.104 0.000 1.028 313 V CA 0.181 62.533 62.300 0.087 0.000 1.074 313 V CB 0.076 31.944 31.823 0.076 0.000 0.958 313 V HN 0.559 nan 8.190 nan 0.000 0.481 314 K N 5.479 125.943 120.400 0.107 0.000 2.507 314 K HA 0.598 4.926 4.320 0.013 0.000 0.251 314 K C -1.335 175.353 176.600 0.145 0.000 0.943 314 K CA -0.486 55.877 56.287 0.127 0.000 0.794 314 K CB 2.003 34.571 32.500 0.113 0.000 1.188 314 K HN 0.573 nan 8.250 nan 0.000 0.428 315 I N 1.618 122.301 120.570 0.188 0.000 2.465 315 I HA 0.148 4.326 4.170 0.013 0.000 0.291 315 I C 0.330 176.614 176.117 0.278 0.000 1.014 315 I CA -0.844 60.597 61.300 0.235 0.000 1.093 315 I CB 2.119 40.289 38.000 0.283 0.000 1.267 315 I HN 0.443 nan 8.210 nan 0.000 0.431 316 S N 6.273 122.136 115.700 0.273 0.000 2.488 316 S HA 0.166 4.643 4.470 0.013 0.000 0.278 316 S C 1.088 175.921 174.600 0.388 0.000 1.259 316 S CA -0.485 57.892 58.200 0.295 0.000 1.061 316 S CB 0.482 63.824 63.200 0.236 0.000 0.910 316 S HN 0.515 nan 8.310 nan 0.000 0.491 317 M N 3.447 123.286 119.600 0.399 0.000 2.595 317 M HA 0.005 4.493 4.480 0.013 0.000 0.248 317 M C 1.751 178.169 176.300 0.196 0.000 1.119 317 M CA 0.448 55.956 55.300 0.347 0.000 1.079 317 M CB -1.257 31.435 32.600 0.154 0.000 1.472 317 M HN 0.769 nan 8.290 nan 0.000 0.501 318 D N 0.555 121.138 120.400 0.305 0.000 2.126 318 D HA -0.180 4.467 4.640 0.013 0.000 0.190 318 D C 1.910 178.289 176.300 0.131 0.000 1.001 318 D CA 1.475 55.660 54.000 0.308 0.000 0.841 318 D CB 0.238 41.306 40.800 0.446 0.000 0.949 318 D HN 0.204 nan 8.370 nan 0.000 0.446 319 V N -0.085 119.848 119.914 0.031 0.000 2.568 319 V HA -0.233 3.895 4.120 0.013 0.000 0.253 319 V C 2.006 177.961 176.094 -0.231 0.000 1.072 319 V CA 1.525 63.722 62.300 -0.171 0.000 1.084 319 V CB -0.594 31.046 31.823 -0.305 0.000 0.676 319 V HN 0.158 nan 8.190 nan 0.000 0.469 320 F N -0.797 119.197 119.950 0.074 0.000 2.219 320 F HA -0.006 4.528 4.527 0.011 0.000 0.294 320 F C 2.269 178.118 175.800 0.081 0.000 1.086 320 F CA 1.691 59.801 58.000 0.183 0.000 1.330 320 F CB -0.622 38.470 39.000 0.154 0.000 1.047 320 F HN 0.003 nan 8.300 nan 0.000 0.495 321 V N 0.432 120.369 119.914 0.039 0.000 2.295 321 V HA -0.280 3.848 4.120 0.013 0.000 0.246 321 V C 2.479 178.580 176.094 0.012 0.000 1.049 321 V CA 2.025 64.268 62.300 -0.096 0.000 1.024 321 V CB -0.746 30.769 31.823 -0.513 0.000 0.648 321 V HN 0.240 nan 8.190 nan 0.000 0.447 322 R N 0.465 120.923 120.500 -0.069 0.000 2.094 322 R HA -0.260 4.088 4.340 0.013 0.000 0.239 322 R C 2.456 178.597 176.300 -0.266 0.000 1.137 322 R CA 2.431 58.305 56.100 -0.376 0.000 0.943 322 R CB -0.277 29.638 30.300 -0.642 0.000 0.850 322 R HN 0.508 nan 8.270 nan 0.000 0.433 323 K N -0.937 119.298 120.400 -0.275 0.000 2.116 323 K HA -0.082 4.246 4.320 0.013 0.000 0.203 323 K C 1.414 177.711 176.600 -0.506 0.000 1.052 323 K CA 1.335 57.352 56.287 -0.450 0.000 0.952 323 K CB 0.082 32.182 32.500 -0.667 0.000 0.729 323 K HN 0.178 nan 8.250 nan 0.000 0.446 324 F N 0.159 120.099 119.950 -0.017 0.000 2.731 324 F HA 0.208 4.742 4.527 0.012 0.000 0.298 324 F C 0.677 176.469 175.800 -0.013 0.000 1.106 324 F CA -0.164 57.839 58.000 0.004 0.000 1.329 324 F CB 0.722 39.752 39.000 0.050 0.000 1.100 324 F HN -0.104 nan 8.300 nan 0.000 0.592 325 Q N 1.095 120.964 119.800 0.115 0.000 2.333 325 Q HA 0.150 4.498 4.340 0.013 0.000 0.365 325 Q C -1.913 174.124 176.000 0.062 0.000 0.882 325 Q CA -1.383 54.460 55.803 0.067 0.000 1.124 325 Q CB 0.643 29.396 28.738 0.025 0.000 1.345 325 Q HN 0.090 nan 8.270 nan 0.000 0.409 326 P HA -0.240 nan 4.420 nan 0.000 0.217 326 P C 0.421 177.769 177.300 0.080 0.000 1.151 326 P CA 1.628 64.746 63.100 0.030 0.000 0.849 326 P CB 0.398 32.083 31.700 -0.025 0.000 0.787 327 E N 0.111 120.347 120.200 0.060 0.000 2.268 327 E HA -0.125 4.233 4.350 0.013 0.000 0.195 327 E C 1.853 178.503 176.600 0.083 0.000 0.995 327 E CA 1.015 57.451 56.400 0.061 0.000 0.836 327 E CB -0.673 29.050 29.700 0.039 0.000 0.763 327 E HN 0.351 nan 8.360 nan 0.000 0.491 328 R N -1.253 119.309 120.500 0.103 0.000 2.365 328 R HA 0.175 4.522 4.340 0.013 0.000 0.223 328 R C 1.307 177.722 176.300 0.191 0.000 0.899 328 R CA -0.075 56.095 56.100 0.117 0.000 1.059 328 R CB -0.217 30.130 30.300 0.080 0.000 1.086 328 R HN 0.109 nan 8.270 nan 0.000 0.522 329 Y N 2.307 122.662 120.300 0.092 0.000 2.114 329 Y HA -0.331 4.226 4.550 0.012 0.000 0.282 329 Y C 2.159 178.192 175.900 0.221 0.000 1.165 329 Y CA 1.882 60.080 58.100 0.164 0.000 1.148 329 Y CB 0.045 38.561 38.460 0.094 0.000 0.972 329 Y HN -0.112 nan 8.280 nan 0.000 0.504 330 K N -0.128 120.365 120.400 0.156 0.000 2.057 330 K HA -0.173 4.155 4.320 0.013 0.000 0.207 330 K C 2.114 178.709 176.600 -0.008 0.000 1.049 330 K CA 1.721 58.034 56.287 0.044 0.000 0.931 330 K CB -0.373 32.179 32.500 0.087 0.000 0.714 330 K HN 0.421 nan 8.250 nan 0.000 0.440 331 L N -0.570 120.679 121.223 0.043 0.000 2.056 331 L HA -0.167 4.181 4.340 0.013 0.000 0.207 331 L C 2.296 179.182 176.870 0.026 0.000 1.078 331 L CA 1.250 56.107 54.840 0.028 0.000 0.749 331 L CB -0.465 41.623 42.059 0.049 0.000 0.901 331 L HN 0.449 nan 8.230 nan 0.000 0.433 332 W N 1.352 122.580 121.300 -0.119 0.000 2.333 332 W HA -0.253 4.415 4.660 0.012 0.000 0.316 332 W C 2.529 178.940 176.519 -0.180 0.000 1.215 332 W CA 1.585 58.851 57.345 -0.131 0.000 1.278 332 W CB -0.128 29.262 29.460 -0.117 0.000 1.154 332 W HN -0.121 nan 8.180 nan 0.000 0.486 333 K N -0.234 119.998 120.400 -0.281 0.000 2.281 333 K HA -0.133 4.195 4.320 0.013 0.000 0.203 333 K C 1.889 178.262 176.600 -0.378 0.000 1.046 333 K CA 1.235 57.218 56.287 -0.508 0.000 0.938 333 K CB -0.363 31.872 32.500 -0.442 0.000 0.737 333 K HN 0.212 nan 8.250 nan 0.000 0.458 334 A N -0.248 122.420 122.820 -0.252 0.000 2.275 334 A HA 0.203 4.531 4.320 0.013 0.000 0.212 334 A C 1.166 178.633 177.584 -0.195 0.000 1.201 334 A CA 0.674 52.603 52.037 -0.179 0.000 0.843 334 A CB -0.054 18.883 19.000 -0.104 0.000 0.873 334 A HN 0.378 nan 8.150 nan 0.000 0.492 335 G N -0.150 108.481 108.800 -0.283 0.000 2.176 335 G HA2 -0.283 3.685 3.960 0.013 0.000 0.252 335 G HA3 -0.283 3.685 3.960 0.013 0.000 0.252 335 G C 0.541 175.358 174.900 -0.138 0.000 1.024 335 G CA 0.798 45.748 45.100 -0.250 0.000 0.755 335 G HN 0.559 nan 8.290 nan 0.000 0.507 336 K N -0.330 120.012 120.400 -0.098 0.000 2.387 336 K HA 0.123 4.450 4.320 0.013 0.000 0.203 336 K C 0.142 176.732 176.600 -0.016 0.000 1.030 336 K CA -0.345 55.912 56.287 -0.050 0.000 1.099 336 K CB 0.615 33.092 32.500 -0.040 0.000 0.863 336 K HN 0.243 nan 8.250 nan 0.000 0.529 337 D N 2.003 122.410 120.400 0.012 0.000 2.359 337 D HA 0.023 4.671 4.640 0.013 0.000 0.250 337 D C -0.391 175.923 176.300 0.022 0.000 1.264 337 D CA 0.125 54.158 54.000 0.056 0.000 0.911 337 D CB 0.370 41.273 40.800 0.173 0.000 1.056 337 D HN 0.026 nan 8.370 nan 0.000 0.499 338 N N 2.936 121.634 118.700 -0.003 0.000 2.558 338 N HA 0.037 4.785 4.740 0.013 0.000 0.281 338 N C -0.315 175.172 175.510 -0.039 0.000 1.219 338 N CA -0.148 52.887 53.050 -0.024 0.000 0.942 338 N CB 0.568 39.039 38.487 -0.026 0.000 1.241 338 N HN 0.250 nan 8.380 nan 0.000 0.511 339 T N 0.502 115.030 114.554 -0.042 0.000 2.916 339 T HA 0.169 4.527 4.350 0.013 0.000 0.303 339 T C 0.615 175.249 174.700 -0.111 0.000 1.025 339 T CA 0.043 62.099 62.100 -0.074 0.000 1.142 339 T CB 1.597 70.415 68.868 -0.083 0.000 0.947 339 T HN -0.140 nan 8.240 nan 0.000 0.544 340 V N 4.727 124.564 119.914 -0.127 0.000 2.435 340 V HA 0.382 4.510 4.120 0.013 0.000 0.290 340 V C 0.364 176.318 176.094 -0.232 0.000 1.030 340 V CA -0.841 61.362 62.300 -0.161 0.000 0.881 340 V CB 1.474 33.223 31.823 -0.123 0.000 0.983 340 V HN 0.763 nan 8.190 nan 0.000 0.445 341 I N 3.969 124.337 120.570 -0.336 0.000 2.474 341 I HA 0.224 4.402 4.170 0.013 0.000 0.287 341 I C -0.145 175.652 176.117 -0.534 0.000 1.048 341 I CA 0.106 61.105 61.300 -0.502 0.000 1.383 341 I CB 0.987 38.538 38.000 -0.748 0.000 1.412 341 I HN 0.599 nan 8.210 nan 0.000 0.531 342 D N 5.651 125.803 120.400 -0.414 0.000 2.462 342 D HA 0.141 4.789 4.640 0.013 0.000 0.249 342 D C 0.854 177.045 176.300 -0.182 0.000 1.117 342 D CA -0.390 53.443 54.000 -0.278 0.000 0.900 342 D CB 0.478 41.195 40.800 -0.137 0.000 1.039 342 D HN 0.390 nan 8.370 nan 0.000 0.516 343 H N 1.901 120.992 119.070 0.035 0.000 2.568 343 H HA -0.025 4.538 4.556 0.013 0.000 0.281 343 H C 0.976 176.386 175.328 0.136 0.000 1.028 343 H CA 0.683 56.822 56.048 0.151 0.000 1.199 343 H CB 0.148 30.000 29.762 0.150 0.000 1.352 343 H HN 0.330 nan 8.280 nan 0.000 0.605 344 T N -0.152 114.496 114.554 0.156 0.000 3.056 344 T HA 0.116 4.473 4.350 0.013 0.000 0.241 344 T C 2.242 177.056 174.700 0.189 0.000 1.006 344 T CA -0.307 61.869 62.100 0.127 0.000 1.115 344 T CB 0.287 69.180 68.868 0.043 0.000 0.939 344 T HN 0.089 nan 8.240 nan 0.000 0.462 345 L N 1.606 122.889 121.223 0.101 0.000 2.107 345 L HA -0.171 4.177 4.340 0.013 0.000 0.242 345 L C -0.967 175.939 176.870 0.062 0.000 1.115 345 L CA 1.216 56.091 54.840 0.059 0.000 0.842 345 L CB -2.203 39.861 42.059 0.007 0.000 0.941 345 L HN 0.303 nan 8.230 nan 0.000 0.448 346 P HA 0.000 nan 4.420 nan 0.000 0.216 346 P CA 0.000 62.971 63.100 -0.215 0.000 0.800 346 P CB 0.000 31.184 31.700 -0.860 0.000 0.726