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 2wq7_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSQRSTLVHW FRKGLRLHDN PALSHIFTAA NAAPGRYFVR PIFILDPGIL DATA SEQUENCE DWMQVGANRW RFLQQTLEDL DNQLRKLNSR LFVVRGKPAE VFPRIFKSWR DATA SEQUENCE VEMLTFETDI EPYSVTRDAA VQKLAKAEGV RVETHCSHTI YNPELVIAKN DATA SEQUENCE LGKAPITYQK FLGIVEQLKV PKVLGVPEKL KNMPTPPKDE VEQKDSAAYD DATA SEQUENCE CPTMKQLVKR PEELGPNKFP GGETEALRRM EESLKDEIWV ARFEKPNTAP DATA SEQUENCE NSLEPSTTVL SPYLKFGCLS ARLFNQKLKE IIKRQPKHSQ PPVSLIGQLM DATA SEQUENCE WREFYYTVAA AEPNFDRMLG NVYCMQIPWQ EHPDHLEAWT HGRTGYPFID DATA SEQUENCE AIMRQLRQEG WIHHLARHAV ACFLTRGDLW ISWEEGQRVF EQLLLDQDWA DATA SEQUENCE LNAGNWMWLS ASAFFHQYFR VYSPVAFGKK TDPQGHYIRK YVPELSKYPA DATA SEQUENCE GCIYEPWKAS LVDQRAYGCV LGTDYPHRIV KHEVVHKENI KRMGAAYKVN DATA SEQUENCE REVRTGKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.376 176.300 0.126 0.000 2.045 2 D CA 0.000 54.014 54.000 0.024 0.000 0.868 2 D CB 0.000 40.867 40.800 0.113 0.000 0.688 3 S N -0.057 115.698 115.700 0.093 0.000 2.561 3 S HA -0.022 4.439 4.470 -0.015 0.000 0.225 3 S C 1.372 176.023 174.600 0.086 0.000 0.977 3 S CA 0.561 58.824 58.200 0.106 0.000 0.926 3 S CB 0.044 63.284 63.200 0.067 0.000 0.769 3 S HN 0.212 nan 8.310 nan 0.000 0.533 4 Q N 0.263 120.087 119.800 0.040 0.000 2.219 4 Q HA 0.259 4.590 4.340 -0.015 0.000 0.209 4 Q C -0.070 175.915 176.000 -0.025 0.000 0.854 4 Q CA -0.272 55.536 55.803 0.010 0.000 0.960 4 Q CB 0.522 29.248 28.738 -0.021 0.000 1.116 4 Q HN 0.465 nan 8.270 nan 0.000 0.500 5 R N 0.712 121.185 120.500 -0.045 0.000 2.543 5 R HA 0.233 4.564 4.340 -0.015 0.000 0.277 5 R C -0.065 176.251 176.300 0.027 0.000 1.074 5 R CA 0.147 56.148 56.100 -0.166 0.000 1.076 5 R CB 0.878 30.802 30.300 -0.627 0.000 0.993 5 R HN -0.036 nan 8.270 nan 0.000 0.459 6 S N 0.330 116.047 115.700 0.029 0.000 2.672 6 S HA 0.290 4.751 4.470 -0.015 0.000 0.276 6 S C -0.202 174.587 174.600 0.316 0.000 1.207 6 S CA -0.398 57.920 58.200 0.197 0.000 1.002 6 S CB 1.618 64.963 63.200 0.242 0.000 0.998 6 S HN 0.441 nan 8.310 nan 0.000 0.542 7 T N 2.457 117.197 114.554 0.311 0.000 2.829 7 T HA 0.511 4.852 4.350 -0.015 0.000 0.280 7 T C -0.755 174.069 174.700 0.207 0.000 0.999 7 T CA -0.469 61.806 62.100 0.291 0.000 0.983 7 T CB 0.533 69.587 68.868 0.311 0.000 0.968 7 T HN 0.335 nan 8.240 nan 0.000 0.446 8 L N 3.166 124.461 121.223 0.121 0.000 2.296 8 L HA 0.676 5.007 4.340 -0.015 0.000 0.286 8 L C -0.630 176.335 176.870 0.159 0.000 1.023 8 L CA -0.997 53.871 54.840 0.048 0.000 0.812 8 L CB 1.492 43.480 42.059 -0.119 0.000 1.223 8 L HN 0.302 nan 8.230 nan 0.000 0.421 9 V N 1.824 121.879 119.914 0.235 0.000 2.495 9 V HA 0.311 4.423 4.120 -0.015 0.000 0.298 9 V C -0.826 175.483 176.094 0.358 0.000 1.031 9 V CA -0.678 61.819 62.300 0.329 0.000 0.871 9 V CB 1.848 33.931 31.823 0.434 0.000 0.988 9 V HN 0.660 nan 8.190 nan 0.000 0.432 10 H N 3.894 123.129 119.070 0.275 0.000 2.481 10 H HA 0.446 4.993 4.556 -0.015 0.000 0.333 10 H C -1.397 174.105 175.328 0.291 0.000 1.066 10 H CA -0.541 55.633 56.048 0.210 0.000 1.209 10 H CB 1.013 30.795 29.762 0.033 0.000 1.445 10 H HN 0.691 nan 8.280 nan 0.000 0.488 11 W N 7.994 128.994 121.300 -0.500 0.000 2.291 11 W HA 0.312 4.963 4.660 -0.015 0.000 0.312 11 W C -1.679 174.585 176.519 -0.425 0.000 1.061 11 W CA -1.764 55.441 57.345 -0.234 0.000 1.296 11 W CB -0.220 29.278 29.460 0.063 0.000 1.223 11 W HN 0.502 nan 8.180 nan 0.000 0.421 12 F N 6.567 126.615 119.950 0.164 0.000 2.427 12 F HA 0.299 4.817 4.527 -0.014 0.000 0.352 12 F C 1.058 176.876 175.800 0.030 0.000 1.100 12 F CA 0.086 58.198 58.000 0.187 0.000 1.191 12 F CB 1.017 40.294 39.000 0.463 0.000 1.128 12 F HN 0.337 nan 8.300 nan 0.000 0.533 13 R N 1.240 121.805 120.500 0.110 0.000 4.142 13 R HA 0.286 4.617 4.340 -0.015 0.000 0.135 13 R C 0.036 176.463 176.300 0.212 0.000 0.823 13 R CA -0.176 55.912 56.100 -0.019 0.000 0.963 13 R CB 0.046 30.092 30.300 -0.424 0.000 1.474 13 R HN 0.351 nan 8.270 nan 0.000 0.460 14 K N -0.370 120.092 120.400 0.103 0.000 2.642 14 K HA 0.483 4.794 4.320 -0.015 0.000 0.273 14 K C -0.008 176.752 176.600 0.266 0.000 1.029 14 K CA -0.251 56.121 56.287 0.142 0.000 1.071 14 K CB 0.615 33.031 32.500 -0.140 0.000 1.451 14 K HN 0.343 nan 8.250 nan 0.000 0.559 15 G N 1.304 110.270 108.800 0.276 0.000 2.323 15 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.292 15 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.292 15 G C -0.146 175.010 174.900 0.427 0.000 1.040 15 G CA 0.078 45.363 45.100 0.308 0.000 0.942 15 G HN 0.328 nan 8.290 nan 0.000 0.506 16 L N 0.545 121.965 121.223 0.329 0.000 2.437 16 L HA 0.385 4.716 4.340 -0.015 0.000 0.243 16 L C 1.243 178.156 176.870 0.070 0.000 1.346 16 L CA -0.049 54.891 54.840 0.166 0.000 1.233 16 L CB -0.486 41.630 42.059 0.094 0.000 1.436 16 L HN 0.642 nan 8.230 nan 0.000 0.416 17 R N -0.149 120.425 120.500 0.124 0.000 2.716 17 R HA 0.463 4.794 4.340 -0.015 0.000 0.271 17 R C -0.357 175.977 176.300 0.056 0.000 1.028 17 R CA -1.023 55.090 56.100 0.021 0.000 0.883 17 R CB 1.105 31.308 30.300 -0.162 0.000 1.250 17 R HN 0.028 nan 8.270 nan 0.000 0.465 18 L N 0.382 121.612 121.223 0.011 0.000 2.253 18 L HA 0.121 4.452 4.340 -0.015 0.000 0.205 18 L C 1.084 177.931 176.870 -0.039 0.000 1.078 18 L CA 0.047 54.879 54.840 -0.012 0.000 0.805 18 L CB -0.483 41.561 42.059 -0.024 0.000 0.963 18 L HN 0.688 nan 8.230 nan 0.000 0.459 19 H N 0.055 119.123 119.070 -0.004 0.000 2.690 19 H HA -0.028 4.519 4.556 -0.015 0.000 0.365 19 H C -0.311 175.017 175.328 0.001 0.000 1.142 19 H CA -0.090 55.952 56.048 -0.010 0.000 1.417 19 H CB 0.595 30.355 29.762 -0.003 0.000 1.446 19 H HN 0.055 nan 8.280 nan 0.000 0.599 20 D N 0.883 121.326 120.400 0.071 0.000 2.740 20 D HA -0.241 4.390 4.640 -0.015 0.000 0.231 20 D C -0.826 175.429 176.300 -0.075 0.000 1.194 20 D CA 0.750 54.758 54.000 0.014 0.000 0.673 20 D CB -1.252 39.608 40.800 0.099 0.000 0.995 20 D HN 0.723 nan 8.370 nan 0.000 0.411 21 N N 0.701 119.338 118.700 -0.105 0.000 2.762 21 N HA 0.285 5.016 4.740 -0.015 0.000 0.252 21 N C -2.132 173.237 175.510 -0.235 0.000 1.269 21 N CA -1.844 51.116 53.050 -0.151 0.000 0.799 21 N CB 1.355 39.751 38.487 -0.151 0.000 1.173 21 N HN -0.032 nan 8.380 nan 0.000 0.516 22 P HA -0.079 nan 4.420 nan 0.000 0.215 22 P C 1.087 177.835 177.300 -0.921 0.000 1.153 22 P CA 1.192 63.963 63.100 -0.548 0.000 0.853 22 P CB 0.310 31.616 31.700 -0.657 0.000 0.788 23 A N -0.634 121.699 122.820 -0.813 0.000 1.902 23 A HA -0.186 4.125 4.320 -0.015 0.000 0.217 23 A C 2.206 179.609 177.584 -0.301 0.000 1.181 23 A CA 1.646 53.391 52.037 -0.486 0.000 0.623 23 A CB -1.666 17.350 19.000 0.026 0.000 0.818 23 A HN 0.177 nan 8.150 nan 0.000 0.443 24 L N -0.355 120.542 121.223 -0.543 0.000 2.027 24 L HA -0.072 4.259 4.340 -0.015 0.000 0.206 24 L C 2.567 179.367 176.870 -0.116 0.000 1.074 24 L CA 2.431 56.955 54.840 -0.528 0.000 0.745 24 L CB -0.568 41.082 42.059 -0.682 0.000 0.898 24 L HN 0.277 nan 8.230 nan 0.000 0.433 25 S N -1.130 114.500 115.700 -0.117 0.000 2.383 25 S HA -0.238 4.223 4.470 -0.015 0.000 0.229 25 S C 1.863 176.582 174.600 0.199 0.000 1.030 25 S CA 1.418 59.639 58.200 0.034 0.000 1.002 25 S CB -0.576 62.647 63.200 0.038 0.000 0.829 25 S HN 0.598 nan 8.310 nan 0.000 0.467 26 H N 1.200 120.247 119.070 -0.038 0.000 2.352 26 H HA 0.025 4.572 4.556 -0.015 0.000 0.299 26 H C 2.085 177.443 175.328 0.051 0.000 1.097 26 H CA 1.047 57.100 56.048 0.008 0.000 1.311 26 H CB -0.466 29.300 29.762 0.006 0.000 1.377 26 H HN 0.276 nan 8.280 nan 0.000 0.504 27 I N -0.319 120.383 120.570 0.220 0.000 2.179 27 I HA -0.259 3.902 4.170 -0.015 0.000 0.242 27 I C 2.029 178.217 176.117 0.118 0.000 1.088 27 I CA 1.310 62.699 61.300 0.147 0.000 1.357 27 I CB -1.036 37.085 38.000 0.201 0.000 1.051 27 I HN 0.171 nan 8.210 nan 0.000 0.409 28 F N 1.249 121.219 119.950 0.033 0.000 2.134 28 F HA -0.201 4.317 4.527 -0.015 0.000 0.299 28 F C 2.738 178.556 175.800 0.029 0.000 1.097 28 F CA 1.639 59.663 58.000 0.040 0.000 1.264 28 F CB -0.664 38.361 39.000 0.041 0.000 1.001 28 F HN 0.013 nan 8.300 nan 0.000 0.479 29 T N -0.325 114.341 114.554 0.187 0.000 2.746 29 T HA -0.178 4.163 4.350 -0.015 0.000 0.267 29 T C 2.212 176.938 174.700 0.043 0.000 1.039 29 T CA 1.247 63.399 62.100 0.086 0.000 1.142 29 T CB -0.535 68.351 68.868 0.029 0.000 0.866 29 T HN 0.302 nan 8.240 nan 0.000 0.444 30 A N 1.397 124.228 122.820 0.019 0.000 1.902 30 A HA 0.164 4.475 4.320 -0.015 0.000 0.217 30 A C 2.636 180.236 177.584 0.027 0.000 1.181 30 A CA 1.856 53.886 52.037 -0.011 0.000 0.623 30 A CB -1.147 17.798 19.000 -0.091 0.000 0.818 30 A HN 0.497 nan 8.150 nan 0.000 0.443 31 A N 0.459 123.277 122.820 -0.003 0.000 1.865 31 A HA -0.241 4.070 4.320 -0.015 0.000 0.217 31 A C 1.890 179.522 177.584 0.080 0.000 1.191 31 A CA 1.999 54.076 52.037 0.067 0.000 0.623 31 A CB -0.748 18.224 19.000 -0.047 0.000 0.826 31 A HN 0.524 nan 8.150 nan 0.000 0.444 32 N N 0.252 118.983 118.700 0.051 0.000 2.289 32 N HA -0.066 4.665 4.740 -0.015 0.000 0.184 32 N C 1.724 177.263 175.510 0.049 0.000 1.016 32 N CA 1.310 54.391 53.050 0.051 0.000 0.872 32 N CB -0.522 38.002 38.487 0.061 0.000 0.973 32 N HN 0.509 nan 8.380 nan 0.000 0.433 33 A N 0.236 123.090 122.820 0.057 0.000 1.902 33 A HA 0.207 4.518 4.320 -0.015 0.000 0.217 33 A C 1.107 178.722 177.584 0.051 0.000 1.181 33 A CA 1.390 53.457 52.037 0.050 0.000 0.623 33 A CB -0.277 18.753 19.000 0.051 0.000 0.818 33 A HN 0.251 nan 8.150 nan 0.000 0.443 34 A N -0.638 122.230 122.820 0.081 0.000 2.399 34 A HA 0.619 4.930 4.320 -0.015 0.000 0.327 34 A C -1.780 175.804 177.584 -0.001 0.000 1.367 34 A CA -1.367 50.688 52.037 0.030 0.000 0.842 34 A CB 0.674 19.692 19.000 0.030 0.000 1.142 34 A HN 0.112 nan 8.150 nan 0.000 0.495 35 P HA -0.100 nan 4.420 nan 0.000 0.215 35 P C 1.449 178.703 177.300 -0.076 0.000 1.153 35 P CA 2.058 65.141 63.100 -0.029 0.000 0.853 35 P CB 0.342 32.029 31.700 -0.023 0.000 0.788 36 G N -1.280 107.451 108.800 -0.114 0.000 3.189 36 G HA2 -0.031 3.920 3.960 -0.015 0.000 0.225 36 G HA3 -0.031 3.920 3.960 -0.015 0.000 0.225 36 G C 1.493 176.235 174.900 -0.263 0.000 1.159 36 G CA -0.176 44.828 45.100 -0.160 0.000 0.763 36 G HN 0.168 nan 8.290 nan 0.000 0.549 37 R N -0.966 119.346 120.500 -0.314 0.000 2.100 37 R HA 0.155 4.486 4.340 -0.015 0.000 0.220 37 R C -0.274 175.599 176.300 -0.711 0.000 1.091 37 R CA 0.676 56.438 56.100 -0.563 0.000 0.986 37 R CB 0.064 29.907 30.300 -0.761 0.000 0.888 37 R HN 0.325 nan 8.270 nan 0.000 0.444 38 Y N -1.814 118.344 120.300 -0.237 0.000 2.602 38 Y HA 0.412 4.953 4.550 -0.015 0.000 0.342 38 Y C -0.733 174.967 175.900 -0.334 0.000 1.029 38 Y CA -1.259 56.699 58.100 -0.236 0.000 1.080 38 Y CB 1.150 39.555 38.460 -0.092 0.000 1.284 38 Y HN -0.233 nan 8.280 nan 0.000 0.485 39 F N 0.384 120.422 119.950 0.147 0.000 2.458 39 F HA 0.679 5.197 4.527 -0.015 0.000 0.330 39 F C -0.385 175.415 175.800 0.001 0.000 1.082 39 F CA -1.343 56.674 58.000 0.028 0.000 0.995 39 F CB 1.567 40.544 39.000 -0.037 0.000 1.170 39 F HN 0.024 nan 8.300 nan 0.000 0.478 40 V N 3.876 123.882 119.914 0.153 0.000 2.459 40 V HA 0.551 4.662 4.120 -0.015 0.000 0.295 40 V C -0.380 175.751 176.094 0.060 0.000 1.029 40 V CA -0.880 61.442 62.300 0.037 0.000 0.874 40 V CB 1.759 33.492 31.823 -0.150 0.000 0.985 40 V HN 0.550 nan 8.190 nan 0.000 0.438 41 R N 4.887 125.427 120.500 0.067 0.000 2.412 41 R HA 0.379 4.710 4.340 -0.015 0.000 0.304 41 R C -2.974 173.534 176.300 0.347 0.000 1.066 41 R CA -1.773 54.345 56.100 0.030 0.000 0.923 41 R CB 2.173 32.221 30.300 -0.419 0.000 1.156 41 R HN 0.402 nan 8.270 nan 0.000 0.513 42 P HA 0.325 nan 4.420 nan 0.000 0.293 42 P C -0.238 177.482 177.300 0.700 0.000 1.313 42 P CA -0.377 63.107 63.100 0.641 0.000 0.787 42 P CB 0.773 32.917 31.700 0.741 0.000 0.910 43 I N 0.297 121.248 120.570 0.635 0.000 2.785 43 I HA 0.734 4.895 4.170 -0.015 0.000 0.302 43 I C -1.493 175.034 176.117 0.683 0.000 1.069 43 I CA -1.381 60.258 61.300 0.566 0.000 1.045 43 I CB 2.440 40.636 38.000 0.328 0.000 1.236 43 I HN 0.102 nan 8.210 nan 0.000 0.429 44 F N 5.582 125.768 119.950 0.393 0.000 2.529 44 F HA 0.669 5.187 4.527 -0.014 0.000 0.320 44 F C -1.189 174.754 175.800 0.238 0.000 1.118 44 F CA -0.706 57.521 58.000 0.378 0.000 0.915 44 F CB 1.593 40.759 39.000 0.276 0.000 1.161 44 F HN 0.343 nan 8.300 nan 0.000 0.445 45 I N 7.187 127.600 120.570 -0.260 0.000 2.321 45 I HA 0.289 4.450 4.170 -0.015 0.000 0.291 45 I C -1.179 174.830 176.117 -0.181 0.000 0.998 45 I CA -0.839 60.347 61.300 -0.189 0.000 1.227 45 I CB 1.552 39.403 38.000 -0.249 0.000 1.368 45 I HN 0.432 nan 8.210 nan 0.000 0.466 46 L N 7.061 128.322 121.223 0.065 0.000 2.295 46 L HA 0.391 4.722 4.340 -0.015 0.000 0.281 46 L C -0.328 176.601 176.870 0.098 0.000 1.018 46 L CA -0.264 54.689 54.840 0.188 0.000 0.841 46 L CB 0.950 43.198 42.059 0.315 0.000 1.218 46 L HN 0.406 nan 8.230 nan 0.000 0.424 47 D N 6.839 127.285 120.400 0.076 0.000 2.342 47 D HA 0.178 4.809 4.640 -0.015 0.000 0.260 47 D C -1.783 174.547 176.300 0.050 0.000 1.278 47 D CA -1.759 52.266 54.000 0.041 0.000 0.910 47 D CB 1.496 42.307 40.800 0.018 0.000 1.079 47 D HN 0.370 nan 8.370 nan 0.000 0.496 48 P HA 0.092 nan 4.420 nan 0.000 0.237 48 P C 1.148 178.445 177.300 -0.005 0.000 1.178 48 P CA 0.280 63.382 63.100 0.004 0.000 0.766 48 P CB 0.425 32.129 31.700 0.006 0.000 0.876 49 G N -0.154 108.655 108.800 0.014 0.000 2.453 49 G HA2 -0.083 3.868 3.960 -0.015 0.000 0.215 49 G HA3 -0.083 3.868 3.960 -0.015 0.000 0.215 49 G C 1.317 176.252 174.900 0.060 0.000 1.147 49 G CA 0.005 45.121 45.100 0.027 0.000 0.802 49 G HN 0.231 nan 8.290 nan 0.000 0.535 50 I N 1.195 121.806 120.570 0.068 0.000 3.176 50 I HA 0.025 4.187 4.170 -0.015 0.000 0.275 50 I C 1.886 178.172 176.117 0.282 0.000 1.298 50 I CA 0.284 61.674 61.300 0.149 0.000 1.445 50 I CB -0.045 37.993 38.000 0.063 0.000 1.075 50 I HN 0.159 nan 8.210 nan 0.000 0.482 51 L N 0.363 121.607 121.223 0.035 0.000 2.549 51 L HA -0.166 4.165 4.340 -0.015 0.000 0.230 51 L C 1.205 178.051 176.870 -0.041 0.000 1.162 51 L CA 0.911 55.585 54.840 -0.277 0.000 0.834 51 L CB -0.488 41.319 42.059 -0.420 0.000 0.947 51 L HN 0.288 nan 8.230 nan 0.000 0.452 52 D N -2.087 118.404 120.400 0.152 0.000 2.449 52 D HA -0.030 4.601 4.640 -0.015 0.000 0.210 52 D C 0.338 176.818 176.300 0.301 0.000 1.094 52 D CA -0.200 53.909 54.000 0.181 0.000 0.846 52 D CB 0.119 40.987 40.800 0.112 0.000 1.003 52 D HN 0.122 nan 8.370 nan 0.000 0.504 53 W N 3.361 124.767 121.300 0.176 0.000 2.603 53 W HA -0.125 4.526 4.660 -0.015 0.000 0.349 53 W C 1.867 178.499 176.519 0.188 0.000 1.291 53 W CA 0.308 57.753 57.345 0.168 0.000 1.277 53 W CB 0.047 29.619 29.460 0.187 0.000 1.292 53 W HN 0.018 nan 8.180 nan 0.000 0.578 54 M N 2.295 121.873 119.600 -0.035 0.000 2.549 54 M HA -0.152 4.319 4.480 -0.015 0.000 0.260 54 M C 1.283 177.495 176.300 -0.148 0.000 1.076 54 M CA 1.449 56.721 55.300 -0.046 0.000 1.090 54 M CB -0.069 32.492 32.600 -0.066 0.000 1.418 54 M HN 0.307 nan 8.290 nan 0.000 0.486 55 Q N 1.190 120.728 119.800 -0.437 0.000 2.488 55 Q HA 0.171 4.502 4.340 -0.015 0.000 0.211 55 Q C -0.185 175.793 176.000 -0.038 0.000 0.967 55 Q CA 0.463 55.996 55.803 -0.450 0.000 0.926 55 Q CB 0.036 28.050 28.738 -1.208 0.000 0.992 55 Q HN 0.498 nan 8.270 nan 0.000 0.506 56 V N 0.367 120.360 119.914 0.132 0.000 2.407 56 V HA 0.576 4.687 4.120 -0.015 0.000 0.291 56 V C 0.520 176.661 176.094 0.079 0.000 1.018 56 V CA -0.805 61.505 62.300 0.016 0.000 0.842 56 V CB 1.347 33.032 31.823 -0.229 0.000 0.996 56 V HN 0.134 nan 8.190 nan 0.000 0.426 57 G N 2.595 111.411 108.800 0.027 0.000 2.562 57 G HA2 0.500 4.451 3.960 -0.015 0.000 0.275 57 G HA3 0.500 4.451 3.960 -0.015 0.000 0.275 57 G C 1.025 176.050 174.900 0.209 0.000 1.196 57 G CA 0.133 45.307 45.100 0.123 0.000 0.908 57 G HN 0.935 nan 8.290 nan 0.000 0.524 58 A N 0.454 123.433 122.820 0.265 0.000 1.902 58 A HA -0.110 4.202 4.320 -0.015 0.000 0.217 58 A C 2.282 180.023 177.584 0.261 0.000 1.181 58 A CA 1.762 53.993 52.037 0.325 0.000 0.623 58 A CB -0.484 18.647 19.000 0.218 0.000 0.818 58 A HN 0.570 nan 8.150 nan 0.000 0.443 59 N N -0.405 118.402 118.700 0.178 0.000 2.149 59 N HA -0.176 4.555 4.740 -0.015 0.000 0.188 59 N C 1.823 177.446 175.510 0.189 0.000 1.019 59 N CA 1.585 54.739 53.050 0.172 0.000 0.857 59 N CB -0.415 38.158 38.487 0.144 0.000 0.997 59 N HN 0.640 nan 8.380 nan 0.000 0.426 60 R N -0.445 120.124 120.500 0.114 0.000 2.090 60 R HA -0.046 4.285 4.340 -0.015 0.000 0.228 60 R C 1.981 178.346 176.300 0.109 0.000 1.110 60 R CA 0.920 57.067 56.100 0.079 0.000 0.973 60 R CB -0.201 30.070 30.300 -0.049 0.000 0.869 60 R HN 0.250 nan 8.270 nan 0.000 0.440 61 W N 0.603 122.012 121.300 0.183 0.000 2.338 61 W HA -0.158 4.492 4.660 -0.016 0.000 0.304 61 W C 2.501 179.085 176.519 0.109 0.000 1.212 61 W CA 1.285 58.718 57.345 0.147 0.000 1.264 61 W CB -0.139 29.392 29.460 0.120 0.000 1.142 61 W HN 0.129 nan 8.180 nan 0.000 0.512 62 R N -0.098 120.605 120.500 0.338 0.000 2.096 62 R HA -0.212 4.119 4.340 -0.015 0.000 0.235 62 R C 2.146 178.528 176.300 0.137 0.000 1.127 62 R CA 1.757 57.977 56.100 0.200 0.000 0.968 62 R CB -0.900 29.496 30.300 0.161 0.000 0.861 62 R HN 0.230 nan 8.270 nan 0.000 0.440 63 F N 0.805 120.766 119.950 0.019 0.000 2.134 63 F HA -0.207 4.311 4.527 -0.015 0.000 0.299 63 F C 1.935 177.573 175.800 -0.271 0.000 1.097 63 F CA 1.258 59.199 58.000 -0.099 0.000 1.264 63 F CB -0.188 38.771 39.000 -0.068 0.000 1.001 63 F HN 0.120 nan 8.300 nan 0.000 0.479 64 L N 0.534 121.770 121.223 0.023 0.000 2.046 64 L HA -0.212 4.119 4.340 -0.015 0.000 0.208 64 L C 2.458 179.242 176.870 -0.143 0.000 1.077 64 L CA 1.816 56.558 54.840 -0.163 0.000 0.747 64 L CB -1.218 40.881 42.059 0.067 0.000 0.896 64 L HN 0.252 nan 8.230 nan 0.000 0.432 65 Q N -0.264 119.526 119.800 -0.016 0.000 2.050 65 Q HA -0.263 4.068 4.340 -0.015 0.000 0.202 65 Q C 2.189 178.114 176.000 -0.124 0.000 0.980 65 Q CA 2.255 58.035 55.803 -0.039 0.000 0.840 65 Q CB -0.214 28.539 28.738 0.025 0.000 0.898 65 Q HN 0.712 nan 8.270 nan 0.000 0.424 66 Q N -0.829 118.872 119.800 -0.166 0.000 2.084 66 Q HA -0.104 4.227 4.340 -0.015 0.000 0.202 66 Q C 2.089 177.923 176.000 -0.278 0.000 0.978 66 Q CA 1.874 57.547 55.803 -0.216 0.000 0.844 66 Q CB -0.027 28.558 28.738 -0.255 0.000 0.898 66 Q HN 0.377 nan 8.270 nan 0.000 0.426 67 T N 1.437 115.763 114.554 -0.380 0.000 2.708 67 T HA -0.104 4.237 4.350 -0.015 0.000 0.266 67 T C 1.850 176.375 174.700 -0.293 0.000 1.037 67 T CA 0.918 62.799 62.100 -0.366 0.000 1.146 67 T CB -0.192 68.407 68.868 -0.447 0.000 0.865 67 T HN 0.182 nan 8.240 nan 0.000 0.435 68 L N 0.607 121.647 121.223 -0.305 0.000 2.083 68 L HA -0.080 4.251 4.340 -0.015 0.000 0.209 68 L C 2.791 179.540 176.870 -0.202 0.000 1.083 68 L CA 1.379 56.041 54.840 -0.296 0.000 0.752 68 L CB -0.578 41.296 42.059 -0.310 0.000 0.899 68 L HN 0.317 nan 8.230 nan 0.000 0.433 69 E N 0.113 120.214 120.200 -0.165 0.000 2.077 69 E HA -0.269 4.072 4.350 -0.015 0.000 0.193 69 E C 1.726 178.254 176.600 -0.120 0.000 0.989 69 E CA 1.620 57.946 56.400 -0.123 0.000 0.800 69 E CB -0.011 29.627 29.700 -0.104 0.000 0.746 69 E HN 0.426 nan 8.360 nan 0.000 0.452 70 D N 0.426 120.744 120.400 -0.137 0.000 2.097 70 D HA -0.176 4.455 4.640 -0.015 0.000 0.195 70 D C 1.979 178.212 176.300 -0.112 0.000 0.989 70 D CA 0.633 54.565 54.000 -0.115 0.000 0.827 70 D CB -0.057 40.672 40.800 -0.118 0.000 0.966 70 D HN 0.030 nan 8.370 nan 0.000 0.456 71 L N 0.581 121.710 121.223 -0.156 0.000 2.042 71 L HA -0.132 4.199 4.340 -0.015 0.000 0.210 71 L C 1.758 178.550 176.870 -0.131 0.000 1.076 71 L CA 2.035 56.766 54.840 -0.182 0.000 0.749 71 L CB -0.905 40.956 42.059 -0.329 0.000 0.893 71 L HN 0.074 nan 8.230 nan 0.000 0.432 72 D N -1.063 119.263 120.400 -0.123 0.000 2.097 72 D HA -0.212 4.419 4.640 -0.015 0.000 0.195 72 D C 1.850 178.114 176.300 -0.061 0.000 0.989 72 D CA 1.293 55.240 54.000 -0.088 0.000 0.827 72 D CB -0.082 40.661 40.800 -0.095 0.000 0.966 72 D HN 0.319 nan 8.370 nan 0.000 0.456 73 N N 0.012 118.675 118.700 -0.062 0.000 2.094 73 N HA -0.149 4.582 4.740 -0.015 0.000 0.191 73 N C 1.768 177.262 175.510 -0.027 0.000 1.023 73 N CA 1.000 54.024 53.050 -0.043 0.000 0.857 73 N CB -0.297 38.161 38.487 -0.048 0.000 1.013 73 N HN 0.361 nan 8.380 nan 0.000 0.426 74 Q N 0.432 120.214 119.800 -0.030 0.000 2.123 74 Q HA 0.072 4.403 4.340 -0.015 0.000 0.199 74 Q C 2.423 178.429 176.000 0.010 0.000 0.966 74 Q CA 0.549 56.344 55.803 -0.013 0.000 0.845 74 Q CB -0.472 28.256 28.738 -0.018 0.000 0.907 74 Q HN 0.425 nan 8.270 nan 0.000 0.439 75 L N 0.356 121.593 121.223 0.022 0.000 2.093 75 L HA -0.124 4.207 4.340 -0.015 0.000 0.208 75 L C 2.687 179.612 176.870 0.091 0.000 1.085 75 L CA 1.041 55.934 54.840 0.087 0.000 0.755 75 L CB -0.377 41.760 42.059 0.131 0.000 0.904 75 L HN 0.169 nan 8.230 nan 0.000 0.435 76 R N 0.925 121.448 120.500 0.038 0.000 2.117 76 R HA -0.205 4.126 4.340 -0.015 0.000 0.243 76 R C 2.124 178.453 176.300 0.047 0.000 1.143 76 R CA 1.540 57.658 56.100 0.031 0.000 0.968 76 R CB -0.049 30.250 30.300 -0.001 0.000 0.863 76 R HN 0.308 nan 8.270 nan 0.000 0.444 77 K N 0.146 120.570 120.400 0.040 0.000 2.280 77 K HA -0.081 4.230 4.320 -0.015 0.000 0.202 77 K C 1.358 178.000 176.600 0.070 0.000 1.047 77 K CA 0.824 57.136 56.287 0.042 0.000 0.942 77 K CB 0.064 32.578 32.500 0.024 0.000 0.739 77 K HN 0.303 nan 8.250 nan 0.000 0.457 78 L N 1.019 122.308 121.223 0.110 0.000 2.685 78 L HA 0.120 4.451 4.340 -0.015 0.000 0.233 78 L C -0.376 176.621 176.870 0.212 0.000 1.173 78 L CA -0.258 54.691 54.840 0.182 0.000 0.961 78 L CB -0.372 41.840 42.059 0.255 0.000 1.217 78 L HN 0.217 nan 8.230 nan 0.000 0.478 79 N N -0.556 118.228 118.700 0.140 0.000 2.776 79 N HA -0.178 4.553 4.740 -0.015 0.000 0.250 79 N C 0.137 175.725 175.510 0.130 0.000 1.112 79 N CA 1.119 54.238 53.050 0.115 0.000 0.733 79 N CB -1.092 37.455 38.487 0.100 0.000 1.097 79 N HN 0.445 nan 8.380 nan 0.000 0.558 80 S N -0.735 115.062 115.700 0.160 0.000 2.998 80 S HA 0.886 5.347 4.470 -0.015 0.000 0.307 80 S C -0.407 174.240 174.600 0.078 0.000 1.063 80 S CA -0.089 58.214 58.200 0.171 0.000 0.895 80 S CB 1.677 65.070 63.200 0.322 0.000 1.362 80 S HN 0.502 nan 8.310 nan 0.000 0.657 81 R N -0.511 120.005 120.500 0.027 0.000 2.752 81 R HA 0.608 4.939 4.340 -0.015 0.000 0.277 81 R C -2.174 174.001 176.300 -0.208 0.000 1.024 81 R CA -0.891 55.119 56.100 -0.150 0.000 0.866 81 R CB 0.118 30.220 30.300 -0.329 0.000 1.278 81 R HN 0.468 nan 8.270 nan 0.000 0.473 82 L N 0.923 122.008 121.223 -0.229 0.000 2.325 82 L HA 0.578 4.909 4.340 -0.015 0.000 0.279 82 L C -1.474 175.211 176.870 -0.309 0.000 1.054 82 L CA -0.242 54.534 54.840 -0.106 0.000 0.804 82 L CB 1.071 43.112 42.059 -0.029 0.000 1.200 82 L HN 0.588 nan 8.230 nan 0.000 0.436 83 F N 4.720 124.776 119.950 0.177 0.000 2.375 83 F HA 0.436 4.955 4.527 -0.014 0.000 0.361 83 F C -0.123 175.763 175.800 0.143 0.000 1.117 83 F CA -0.807 57.273 58.000 0.132 0.000 1.037 83 F CB 1.463 40.462 39.000 -0.001 0.000 1.192 83 F HN 0.051 nan 8.300 nan 0.000 0.452 84 V N 5.121 125.217 119.914 0.303 0.000 2.320 84 V HA 0.237 4.349 4.120 -0.015 0.000 0.265 84 V C -0.094 176.157 176.094 0.260 0.000 1.048 84 V CA -0.673 61.809 62.300 0.303 0.000 0.865 84 V CB 0.868 32.849 31.823 0.264 0.000 1.043 84 V HN 0.462 nan 8.190 nan 0.000 0.474 85 V N 6.272 126.254 119.914 0.115 0.000 2.385 85 V HA 0.392 4.503 4.120 -0.015 0.000 0.269 85 V C 0.469 176.599 176.094 0.059 0.000 1.043 85 V CA -0.751 61.551 62.300 0.003 0.000 0.906 85 V CB 1.233 32.892 31.823 -0.273 0.000 0.995 85 V HN 0.758 nan 8.190 nan 0.000 0.467 86 R N 3.281 123.861 120.500 0.132 0.000 2.340 86 R HA 0.688 5.019 4.340 -0.015 0.000 0.300 86 R C 0.603 176.906 176.300 0.005 0.000 1.069 86 R CA 0.884 57.031 56.100 0.078 0.000 0.984 86 R CB 0.929 31.284 30.300 0.093 0.000 1.003 86 R HN 1.110 nan 8.270 nan 0.000 0.459 87 G N 1.439 110.222 108.800 -0.029 0.000 2.350 87 G HA2 0.055 4.006 3.960 -0.015 0.000 0.282 87 G HA3 0.055 4.006 3.960 -0.015 0.000 0.282 87 G C -1.566 173.281 174.900 -0.089 0.000 1.314 87 G CA -1.087 43.973 45.100 -0.065 0.000 0.915 87 G HN 0.388 nan 8.290 nan 0.000 0.499 88 K N 0.754 121.092 120.400 -0.104 0.000 2.207 88 K HA 0.528 4.839 4.320 -0.015 0.000 0.255 88 K C -1.925 174.573 176.600 -0.169 0.000 0.941 88 K CA -1.818 54.413 56.287 -0.094 0.000 0.825 88 K CB 2.742 35.215 32.500 -0.046 0.000 1.119 88 K HN 0.092 nan 8.250 nan 0.000 0.430 89 P HA -0.274 nan 4.420 nan 0.000 0.217 89 P C 0.828 178.057 177.300 -0.119 0.000 1.148 89 P CA 1.337 64.311 63.100 -0.210 0.000 0.828 89 P CB 0.150 31.834 31.700 -0.026 0.000 0.783 90 A N 0.436 123.203 122.820 -0.088 0.000 1.933 90 A HA -0.217 4.094 4.320 -0.015 0.000 0.218 90 A C 2.084 179.604 177.584 -0.107 0.000 1.175 90 A CA 1.728 53.719 52.037 -0.077 0.000 0.628 90 A CB -0.808 18.158 19.000 -0.057 0.000 0.814 90 A HN 0.309 nan 8.150 nan 0.000 0.444 91 E N -0.662 119.457 120.200 -0.136 0.000 2.251 91 E HA 0.025 4.366 4.350 -0.015 0.000 0.194 91 E C 1.874 178.332 176.600 -0.236 0.000 0.964 91 E CA 0.879 57.189 56.400 -0.150 0.000 0.868 91 E CB -0.531 29.100 29.700 -0.114 0.000 0.828 91 E HN 0.308 nan 8.360 nan 0.000 0.481 92 V N 1.171 120.886 119.914 -0.333 0.000 2.307 92 V HA -0.219 3.892 4.120 -0.015 0.000 0.245 92 V C 2.109 177.789 176.094 -0.691 0.000 1.045 92 V CA 1.703 63.694 62.300 -0.515 0.000 1.024 92 V CB -0.661 30.766 31.823 -0.659 0.000 0.651 92 V HN 0.069 nan 8.190 nan 0.000 0.449 93 F N -0.015 119.553 119.950 -0.636 0.000 2.134 93 F HA -0.031 4.487 4.527 -0.015 0.000 0.299 93 F C 0.104 175.379 175.800 -0.875 0.000 1.097 93 F CA 1.529 58.947 58.000 -0.970 0.000 1.264 93 F CB -2.146 36.205 39.000 -1.080 0.000 1.001 93 F HN 0.274 nan 8.300 nan 0.000 0.479 94 P HA -0.199 nan 4.420 nan 0.000 0.215 94 P C 1.654 178.851 177.300 -0.171 0.000 1.153 94 P CA 1.755 64.756 63.100 -0.165 0.000 0.853 94 P CB -0.136 31.502 31.700 -0.104 0.000 0.788 95 R N 0.480 120.832 120.500 -0.246 0.000 2.070 95 R HA -0.124 4.207 4.340 -0.015 0.000 0.233 95 R C 2.334 178.434 176.300 -0.334 0.000 1.137 95 R CA 2.014 57.971 56.100 -0.238 0.000 0.945 95 R CB -0.860 29.295 30.300 -0.242 0.000 0.845 95 R HN 0.205 nan 8.270 nan 0.000 0.430 96 I N -2.251 117.968 120.570 -0.584 0.000 2.500 96 I HA -0.086 4.075 4.170 -0.015 0.000 0.252 96 I C 1.414 177.300 176.117 -0.384 0.000 1.142 96 I CA 0.835 61.576 61.300 -0.931 0.000 1.451 96 I CB -0.506 36.415 38.000 -1.798 0.000 1.093 96 I HN -0.030 nan 8.210 nan 0.000 0.430 97 F N 2.298 122.105 119.950 -0.239 0.000 2.154 97 F HA -0.184 4.334 4.527 -0.015 0.000 0.301 97 F C 2.605 178.385 175.800 -0.032 0.000 1.087 97 F CA 1.540 59.502 58.000 -0.063 0.000 1.274 97 F CB -0.921 38.066 39.000 -0.022 0.000 1.009 97 F HN 0.173 nan 8.300 nan 0.000 0.485 98 K N -0.349 120.126 120.400 0.126 0.000 2.029 98 K HA -0.070 4.241 4.320 -0.015 0.000 0.205 98 K C 2.372 179.020 176.600 0.080 0.000 1.042 98 K CA 1.215 57.551 56.287 0.081 0.000 0.949 98 K CB -0.156 32.366 32.500 0.037 0.000 0.740 98 K HN -0.015 nan 8.250 nan 0.000 0.442 99 S N 0.083 115.792 115.700 0.016 0.000 2.374 99 S HA -0.153 4.308 4.470 -0.015 0.000 0.227 99 S C 1.112 175.904 174.600 0.320 0.000 1.037 99 S CA 1.391 59.652 58.200 0.103 0.000 1.024 99 S CB -0.225 62.982 63.200 0.011 0.000 0.861 99 S HN 0.438 nan 8.310 nan 0.000 0.456 100 W N 1.018 122.360 121.300 0.069 0.000 3.278 100 W HA 0.423 5.074 4.660 -0.015 0.000 0.308 100 W C 0.223 176.811 176.519 0.114 0.000 1.253 100 W CA -0.907 56.482 57.345 0.073 0.000 1.759 100 W CB -0.769 28.721 29.460 0.050 0.000 1.093 100 W HN 0.172 nan 8.180 nan 0.000 0.648 101 R N 0.327 121.007 120.500 0.300 0.000 3.127 101 R HA -0.164 4.167 4.340 -0.015 0.000 0.247 101 R C -0.392 176.043 176.300 0.224 0.000 0.896 101 R CA 0.299 56.526 56.100 0.213 0.000 0.624 101 R CB -2.209 28.198 30.300 0.177 0.000 1.154 101 R HN -0.179 nan 8.270 nan 0.000 0.474 102 V N 1.263 121.316 119.914 0.231 0.000 2.508 102 V HA -0.023 4.088 4.120 -0.015 0.000 0.281 102 V C 1.820 177.948 176.094 0.057 0.000 1.041 102 V CA 0.621 63.045 62.300 0.207 0.000 1.016 102 V CB 1.529 33.532 31.823 0.299 0.000 0.984 102 V HN 0.494 nan 8.190 nan 0.000 0.478 103 E N 4.251 124.499 120.200 0.081 0.000 2.251 103 E HA 0.165 4.506 4.350 -0.015 0.000 0.194 103 E C 0.556 177.140 176.600 -0.026 0.000 0.964 103 E CA 0.200 56.621 56.400 0.035 0.000 0.868 103 E CB 0.549 30.325 29.700 0.127 0.000 0.828 103 E HN 0.691 nan 8.360 nan 0.000 0.481 104 M N 1.230 120.825 119.600 -0.007 0.000 2.520 104 M HA 0.348 4.819 4.480 -0.015 0.000 0.283 104 M C -2.322 174.026 176.300 0.081 0.000 1.237 104 M CA -0.792 54.505 55.300 -0.005 0.000 0.885 104 M CB 2.267 34.852 32.600 -0.025 0.000 1.727 104 M HN -0.003 nan 8.290 nan 0.000 0.468 105 L N 3.826 125.112 121.223 0.105 0.000 2.438 105 L HA 0.728 5.059 4.340 -0.015 0.000 0.270 105 L C -1.369 175.627 176.870 0.209 0.000 0.972 105 L CA -0.037 54.944 54.840 0.235 0.000 0.831 105 L CB 2.129 44.363 42.059 0.292 0.000 1.273 105 L HN 0.982 nan 8.230 nan 0.000 0.405 106 T N 1.500 116.218 114.554 0.274 0.000 2.908 106 T HA 0.834 5.175 4.350 -0.015 0.000 0.290 106 T C -0.653 174.215 174.700 0.281 0.000 1.034 106 T CA -0.522 61.692 62.100 0.190 0.000 1.010 106 T CB 2.023 71.036 68.868 0.241 0.000 1.068 106 T HN 0.495 nan 8.240 nan 0.000 0.481 107 F N -1.528 118.491 119.950 0.116 0.000 2.713 107 F HA 0.705 5.222 4.527 -0.015 0.000 0.311 107 F C -0.724 175.103 175.800 0.045 0.000 1.141 107 F CA -1.378 56.602 58.000 -0.034 0.000 0.939 107 F CB 1.271 40.169 39.000 -0.170 0.000 1.325 107 F HN 0.752 nan 8.300 nan 0.000 0.453 108 E N 1.694 122.033 120.200 0.232 0.000 2.259 108 E HA 0.360 4.701 4.350 -0.015 0.000 0.281 108 E C -0.353 176.357 176.600 0.184 0.000 1.027 108 E CA -0.541 55.956 56.400 0.161 0.000 0.838 108 E CB 1.211 30.996 29.700 0.142 0.000 1.066 108 E HN 0.786 nan 8.360 nan 0.000 0.401 109 T N 1.656 116.289 114.554 0.130 0.000 2.856 109 T HA 0.182 4.523 4.350 -0.015 0.000 0.306 109 T C -0.112 174.641 174.700 0.088 0.000 1.062 109 T CA -0.664 61.518 62.100 0.136 0.000 1.083 109 T CB 1.135 70.052 68.868 0.081 0.000 0.984 109 T HN 0.470 nan 8.240 nan 0.000 0.542 110 D N -0.546 119.895 120.400 0.068 0.000 2.661 110 D HA 0.422 5.053 4.640 -0.015 0.000 0.228 110 D C 0.457 176.806 176.300 0.081 0.000 1.183 110 D CA -0.878 53.159 54.000 0.060 0.000 0.844 110 D CB 1.271 42.056 40.800 -0.026 0.000 1.555 110 D HN 0.488 nan 8.370 nan 0.000 0.453 111 I N -1.108 119.552 120.570 0.151 0.000 3.860 111 I HA 0.363 4.524 4.170 -0.015 0.000 0.319 111 I C 0.332 176.448 176.117 -0.002 0.000 1.279 111 I CA -0.004 61.369 61.300 0.122 0.000 1.220 111 I CB -0.551 37.581 38.000 0.220 0.000 1.027 111 I HN 0.201 nan 8.210 nan 0.000 0.428 112 E N 2.771 122.909 120.200 -0.103 0.000 2.415 112 E HA 0.044 4.385 4.350 -0.015 0.000 0.262 112 E C -1.592 174.759 176.600 -0.416 0.000 1.038 112 E CA -1.188 54.917 56.400 -0.491 0.000 0.921 112 E CB 0.199 29.634 29.700 -0.442 0.000 0.950 112 E HN 0.092 nan 8.360 nan 0.000 0.438 113 P HA -0.230 nan 4.420 nan 0.000 0.214 113 P C 1.118 178.324 177.300 -0.157 0.000 1.163 113 P CA 1.261 64.203 63.100 -0.263 0.000 0.889 113 P CB -0.059 31.507 31.700 -0.222 0.000 0.790 114 Y N 0.969 121.107 120.300 -0.270 0.000 2.114 114 Y HA -0.276 4.265 4.550 -0.015 0.000 0.282 114 Y C 2.594 178.403 175.900 -0.151 0.000 1.165 114 Y CA 2.457 60.450 58.100 -0.179 0.000 1.148 114 Y CB -0.902 37.448 38.460 -0.184 0.000 0.972 114 Y HN 0.001 nan 8.280 nan 0.000 0.504 115 S N -1.031 114.618 115.700 -0.084 0.000 2.383 115 S HA -0.154 4.307 4.470 -0.015 0.000 0.227 115 S C 1.984 176.484 174.600 -0.166 0.000 1.026 115 S CA 1.379 59.495 58.200 -0.139 0.000 0.981 115 S CB -1.090 62.059 63.200 -0.084 0.000 0.818 115 S HN 0.261 nan 8.310 nan 0.000 0.472 116 V N 2.826 122.663 119.914 -0.129 0.000 2.287 116 V HA -0.171 3.940 4.120 -0.015 0.000 0.248 116 V C 3.209 179.241 176.094 -0.103 0.000 1.053 116 V CA 2.264 64.514 62.300 -0.083 0.000 1.027 116 V CB -1.613 30.176 31.823 -0.057 0.000 0.646 116 V HN 0.907 nan 8.190 nan 0.000 0.447 117 T N -1.079 113.382 114.554 -0.155 0.000 2.896 117 T HA -0.207 4.134 4.350 -0.015 0.000 0.263 117 T C 1.963 176.544 174.700 -0.198 0.000 1.050 117 T CA 1.291 63.298 62.100 -0.155 0.000 1.140 117 T CB -0.365 68.412 68.868 -0.152 0.000 0.877 117 T HN 0.450 nan 8.240 nan 0.000 0.457 118 R N 1.462 121.767 120.500 -0.325 0.000 2.083 118 R HA -0.152 4.179 4.340 -0.015 0.000 0.237 118 R C 1.639 177.862 176.300 -0.128 0.000 1.137 118 R CA 2.169 58.098 56.100 -0.284 0.000 0.951 118 R CB -0.540 29.510 30.300 -0.416 0.000 0.851 118 R HN 0.321 nan 8.270 nan 0.000 0.434 119 D N 0.431 120.759 120.400 -0.121 0.000 2.149 119 D HA -0.063 4.568 4.640 -0.015 0.000 0.201 119 D C 1.776 178.086 176.300 0.017 0.000 0.972 119 D CA 1.391 55.360 54.000 -0.053 0.000 0.835 119 D CB -0.259 40.530 40.800 -0.018 0.000 0.966 119 D HN 0.410 nan 8.370 nan 0.000 0.476 120 A N 1.051 123.864 122.820 -0.011 0.000 1.933 120 A HA -0.045 4.266 4.320 -0.015 0.000 0.218 120 A C 2.294 179.870 177.584 -0.013 0.000 1.175 120 A CA 2.072 54.109 52.037 -0.001 0.000 0.628 120 A CB -0.664 18.327 19.000 -0.016 0.000 0.814 120 A HN 0.231 nan 8.150 nan 0.000 0.444 121 A N -0.492 122.304 122.820 -0.040 0.000 1.877 121 A HA -0.012 4.299 4.320 -0.015 0.000 0.216 121 A C 2.220 179.779 177.584 -0.043 0.000 1.186 121 A CA 1.809 53.820 52.037 -0.044 0.000 0.620 121 A CB -0.999 17.963 19.000 -0.064 0.000 0.822 121 A HN 0.413 nan 8.150 nan 0.000 0.443 122 V N 0.224 120.098 119.914 -0.067 0.000 2.343 122 V HA -0.283 3.828 4.120 -0.015 0.000 0.247 122 V C 2.681 178.760 176.094 -0.025 0.000 1.051 122 V CA 2.044 64.260 62.300 -0.139 0.000 1.036 122 V CB -0.836 30.824 31.823 -0.272 0.000 0.654 122 V HN 0.561 nan 8.190 nan 0.000 0.451 123 Q N -0.086 119.737 119.800 0.040 0.000 2.170 123 Q HA -0.240 4.091 4.340 -0.015 0.000 0.203 123 Q C 2.325 178.342 176.000 0.029 0.000 0.976 123 Q CA 1.604 57.444 55.803 0.062 0.000 0.858 123 Q CB -0.234 28.547 28.738 0.072 0.000 0.907 123 Q HN 0.646 nan 8.270 nan 0.000 0.433 124 K N 0.484 120.895 120.400 0.017 0.000 2.031 124 K HA -0.134 4.177 4.320 -0.015 0.000 0.205 124 K C 2.153 178.767 176.600 0.023 0.000 1.049 124 K CA 0.522 56.816 56.287 0.011 0.000 0.939 124 K CB -0.066 32.435 32.500 0.002 0.000 0.717 124 K HN 0.056 nan 8.250 nan 0.000 0.438 125 L N 1.313 122.560 121.223 0.039 0.000 1.989 125 L HA -0.135 4.196 4.340 -0.015 0.000 0.211 125 L C 2.257 179.206 176.870 0.131 0.000 1.071 125 L CA 2.222 57.118 54.840 0.093 0.000 0.749 125 L CB -0.833 41.290 42.059 0.107 0.000 0.890 125 L HN 0.239 nan 8.230 nan 0.000 0.431 126 A N -0.346 122.555 122.820 0.135 0.000 1.892 126 A HA -0.332 3.979 4.320 -0.015 0.000 0.218 126 A C 2.397 179.927 177.584 -0.091 0.000 1.188 126 A CA 2.332 54.341 52.037 -0.048 0.000 0.631 126 A CB -0.782 18.183 19.000 -0.059 0.000 0.822 126 A HN 0.526 nan 8.150 nan 0.000 0.447 127 K N -0.036 120.343 120.400 -0.035 0.000 2.063 127 K HA -0.064 4.247 4.320 -0.015 0.000 0.208 127 K C 1.904 178.486 176.600 -0.030 0.000 1.048 127 K CA 1.819 58.086 56.287 -0.034 0.000 0.928 127 K CB -0.466 32.025 32.500 -0.015 0.000 0.713 127 K HN 0.340 nan 8.250 nan 0.000 0.442 128 A N -0.011 122.803 122.820 -0.011 0.000 2.014 128 A HA -0.059 4.252 4.320 -0.015 0.000 0.218 128 A C 1.807 179.387 177.584 -0.007 0.000 1.163 128 A CA 1.577 53.612 52.037 -0.003 0.000 0.652 128 A CB -0.319 18.689 19.000 0.012 0.000 0.808 128 A HN 0.482 nan 8.150 nan 0.000 0.449 129 E N -1.163 119.025 120.200 -0.020 0.000 2.481 129 E HA 0.316 4.657 4.350 -0.015 0.000 0.198 129 E C 0.912 177.458 176.600 -0.091 0.000 1.027 129 E CA 0.621 57.002 56.400 -0.031 0.000 0.900 129 E CB -0.206 29.505 29.700 0.018 0.000 0.993 129 E HN 0.650 nan 8.360 nan 0.000 0.482 130 G N 0.252 108.994 108.800 -0.096 0.000 2.160 130 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.244 130 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.244 130 G C -0.073 174.737 174.900 -0.151 0.000 1.022 130 G CA 0.377 45.420 45.100 -0.095 0.000 0.741 130 G HN 0.190 nan 8.290 nan 0.000 0.508 131 V N 1.051 120.812 119.914 -0.256 0.000 2.383 131 V HA 0.439 4.550 4.120 -0.015 0.000 0.275 131 V C 1.100 177.074 176.094 -0.200 0.000 1.036 131 V CA -0.766 61.335 62.300 -0.331 0.000 0.889 131 V CB 1.465 32.822 31.823 -0.776 0.000 0.985 131 V HN 0.519 nan 8.190 nan 0.000 0.459 132 R N 3.844 124.270 120.500 -0.123 0.000 2.491 132 R HA 0.485 4.816 4.340 -0.015 0.000 0.283 132 R C -1.263 175.002 176.300 -0.059 0.000 1.072 132 R CA -0.155 55.901 56.100 -0.074 0.000 1.048 132 R CB 0.976 31.249 30.300 -0.044 0.000 0.983 132 R HN 0.522 nan 8.270 nan 0.000 0.450 133 V N 4.640 124.523 119.914 -0.052 0.000 2.531 133 V HA 0.298 4.409 4.120 -0.015 0.000 0.301 133 V C -0.793 175.236 176.094 -0.108 0.000 1.034 133 V CA -0.724 61.545 62.300 -0.051 0.000 0.865 133 V CB 1.816 33.624 31.823 -0.024 0.000 0.995 133 V HN 0.782 nan 8.190 nan 0.000 0.424 134 E N 2.941 123.064 120.200 -0.127 0.000 2.191 134 E HA 0.514 4.855 4.350 -0.015 0.000 0.263 134 E C -0.272 176.140 176.600 -0.313 0.000 0.881 134 E CA -0.333 55.965 56.400 -0.171 0.000 0.757 134 E CB 2.345 32.037 29.700 -0.013 0.000 1.147 134 E HN 0.834 nan 8.360 nan 0.000 0.414 135 T N 0.329 114.601 114.554 -0.471 0.000 2.918 135 T HA 0.710 5.051 4.350 -0.015 0.000 0.286 135 T C -0.404 173.977 174.700 -0.531 0.000 1.026 135 T CA -0.742 61.042 62.100 -0.526 0.000 1.031 135 T CB 1.327 69.837 68.868 -0.597 0.000 1.046 135 T HN 0.370 nan 8.240 nan 0.000 0.479 136 H N -0.750 118.204 119.070 -0.194 0.000 2.806 136 H HA 0.518 5.065 4.556 -0.015 0.000 0.367 136 H C -0.850 174.447 175.328 -0.053 0.000 1.136 136 H CA -0.728 55.248 56.048 -0.119 0.000 1.178 136 H CB 1.524 31.197 29.762 -0.148 0.000 1.718 136 H HN 0.932 nan 8.280 nan 0.000 0.540 137 C N 3.515 122.859 119.300 0.073 0.000 2.158 137 C HA 0.355 4.806 4.460 -0.015 0.000 0.350 137 C C 0.893 175.925 174.990 0.070 0.000 1.064 137 C CA 0.234 59.294 59.018 0.070 0.000 1.507 137 C CB -2.105 25.666 27.740 0.052 0.000 1.934 137 C HN 0.856 nan 8.230 nan 0.000 0.479 138 S N 1.612 117.362 115.700 0.084 0.000 2.780 138 S HA 0.054 4.515 4.470 -0.015 0.000 0.248 138 S C 0.973 175.619 174.600 0.076 0.000 1.036 138 S CA 0.066 58.298 58.200 0.054 0.000 1.061 138 S CB -0.520 62.697 63.200 0.029 0.000 1.037 138 S HN 0.884 nan 8.310 nan 0.000 0.584 139 H N 3.280 122.339 119.070 -0.018 0.000 2.482 139 H HA 0.207 4.754 4.556 -0.015 0.000 0.286 139 H C 0.775 176.026 175.328 -0.128 0.000 1.017 139 H CA 1.755 57.773 56.048 -0.051 0.000 1.322 139 H CB 0.090 29.822 29.762 -0.051 0.000 1.426 139 H HN 0.579 nan 8.280 nan 0.000 0.546 140 T N -3.096 111.366 114.554 -0.153 0.000 2.916 140 T HA 0.319 4.660 4.350 -0.015 0.000 0.292 140 T C 1.374 176.003 174.700 -0.118 0.000 1.055 140 T CA -0.617 61.362 62.100 -0.201 0.000 1.009 140 T CB 1.326 70.091 68.868 -0.171 0.000 1.118 140 T HN 0.084 nan 8.240 nan 0.000 0.497 141 I N -0.630 119.853 120.570 -0.146 0.000 2.286 141 I HA 0.038 4.199 4.170 -0.015 0.000 0.245 141 I C 0.038 175.882 176.117 -0.456 0.000 1.104 141 I CA 0.901 62.007 61.300 -0.323 0.000 1.397 141 I CB -0.081 37.660 38.000 -0.431 0.000 1.072 141 I HN 0.535 nan 8.210 nan 0.000 0.417 142 Y N 0.288 120.602 120.300 0.024 0.000 2.409 142 Y HA 0.327 4.868 4.550 -0.015 0.000 0.339 142 Y C 0.302 176.231 175.900 0.048 0.000 1.033 142 Y CA -1.481 56.633 58.100 0.025 0.000 1.094 142 Y CB 0.481 38.951 38.460 0.017 0.000 1.210 142 Y HN -0.100 nan 8.280 nan 0.000 0.456 143 N N 3.905 122.719 118.700 0.191 0.000 2.411 143 N HA 0.156 4.887 4.740 -0.015 0.000 0.259 143 N C -2.121 173.481 175.510 0.153 0.000 1.103 143 N CA -2.030 51.102 53.050 0.137 0.000 0.954 143 N CB 1.351 39.892 38.487 0.091 0.000 1.085 143 N HN 0.290 nan 8.380 nan 0.000 0.485 144 P HA -0.117 nan 4.420 nan 0.000 0.216 144 P C 0.783 178.154 177.300 0.119 0.000 1.150 144 P CA 1.233 64.433 63.100 0.165 0.000 0.837 144 P CB 0.417 32.223 31.700 0.176 0.000 0.786 145 E N -0.646 119.613 120.200 0.098 0.000 2.077 145 E HA -0.145 4.196 4.350 -0.015 0.000 0.193 145 E C 1.959 178.594 176.600 0.059 0.000 0.989 145 E CA 0.941 57.385 56.400 0.072 0.000 0.800 145 E CB -0.510 29.224 29.700 0.058 0.000 0.746 145 E HN 0.221 nan 8.360 nan 0.000 0.452 146 L N 0.296 121.556 121.223 0.060 0.000 2.056 146 L HA -0.162 4.169 4.340 -0.015 0.000 0.207 146 L C 2.480 179.365 176.870 0.025 0.000 1.078 146 L CA 0.677 55.542 54.840 0.042 0.000 0.749 146 L CB -0.510 41.579 42.059 0.051 0.000 0.901 146 L HN 0.075 nan 8.230 nan 0.000 0.433 147 V N 0.353 120.289 119.914 0.037 0.000 2.295 147 V HA -0.286 3.825 4.120 -0.015 0.000 0.246 147 V C 2.356 178.463 176.094 0.022 0.000 1.049 147 V CA 1.825 64.122 62.300 -0.004 0.000 1.024 147 V CB -0.329 31.520 31.823 0.044 0.000 0.648 147 V HN 0.306 nan 8.190 nan 0.000 0.447 148 I N 0.382 120.988 120.570 0.059 0.000 2.286 148 I HA -0.229 3.932 4.170 -0.015 0.000 0.248 148 I C 2.591 178.733 176.117 0.042 0.000 1.115 148 I CA 1.455 62.793 61.300 0.063 0.000 1.392 148 I CB -0.476 37.570 38.000 0.076 0.000 1.065 148 I HN 0.290 nan 8.210 nan 0.000 0.418 149 A N 0.404 123.243 122.820 0.032 0.000 1.897 149 A HA -0.211 4.100 4.320 -0.015 0.000 0.215 149 A C 2.249 179.838 177.584 0.008 0.000 1.181 149 A CA 1.558 53.607 52.037 0.021 0.000 0.620 149 A CB -0.371 18.641 19.000 0.020 0.000 0.821 149 A HN 0.204 nan 8.150 nan 0.000 0.443 150 K N 0.424 120.821 120.400 -0.005 0.000 2.209 150 K HA -0.110 4.201 4.320 -0.015 0.000 0.204 150 K C 1.094 177.681 176.600 -0.021 0.000 1.048 150 K CA 1.470 57.743 56.287 -0.024 0.000 0.940 150 K CB -0.338 32.130 32.500 -0.054 0.000 0.729 150 K HN 0.432 nan 8.250 nan 0.000 0.451 151 N N 0.550 119.246 118.700 -0.007 0.000 2.389 151 N HA 0.099 4.830 4.740 -0.015 0.000 0.237 151 N C -0.870 174.654 175.510 0.023 0.000 1.148 151 N CA 0.074 53.129 53.050 0.008 0.000 0.854 151 N CB -0.313 38.190 38.487 0.026 0.000 1.115 151 N HN 0.238 nan 8.380 nan 0.000 0.492 152 L N -1.122 120.111 121.223 0.017 0.000 3.634 152 L HA -0.286 4.045 4.340 -0.015 0.000 0.423 152 L C 0.977 177.865 176.870 0.030 0.000 1.253 152 L CA 0.376 55.228 54.840 0.021 0.000 0.885 152 L CB -2.177 39.894 42.059 0.019 0.000 1.789 152 L HN 0.415 nan 8.230 nan 0.000 0.904 153 G N -1.076 107.746 108.800 0.035 0.000 2.175 153 G HA2 -0.253 3.698 3.960 -0.015 0.000 0.244 153 G HA3 -0.253 3.698 3.960 -0.015 0.000 0.244 153 G C 0.129 175.063 174.900 0.057 0.000 0.982 153 G CA 0.545 45.671 45.100 0.042 0.000 0.641 153 G HN 0.467 nan 8.290 nan 0.000 0.527 154 K N 0.118 120.559 120.400 0.068 0.000 2.371 154 K HA 0.751 5.062 4.320 -0.015 0.000 0.251 154 K C 0.152 176.821 176.600 0.116 0.000 0.934 154 K CA -0.213 56.131 56.287 0.095 0.000 0.798 154 K CB 2.249 34.807 32.500 0.097 0.000 1.204 154 K HN 0.563 nan 8.250 nan 0.000 0.427 155 A N 3.357 126.267 122.820 0.150 0.000 2.409 155 A HA 0.343 4.654 4.320 -0.015 0.000 0.262 155 A C -2.265 175.426 177.584 0.177 0.000 1.113 155 A CA -1.200 50.927 52.037 0.150 0.000 0.790 155 A CB -0.475 18.613 19.000 0.146 0.000 1.046 155 A HN 0.366 nan 8.150 nan 0.000 0.496 156 P HA 0.143 nan 4.420 nan 0.000 0.268 156 P C 0.539 178.019 177.300 0.299 0.000 1.204 156 P CA 0.037 63.282 63.100 0.241 0.000 0.768 156 P CB 0.384 32.262 31.700 0.297 0.000 0.842 157 I N -0.165 120.623 120.570 0.363 0.000 3.956 157 I HA 0.187 4.348 4.170 -0.015 0.000 0.333 157 I C 0.160 176.649 176.117 0.620 0.000 1.302 157 I CA -0.083 61.520 61.300 0.506 0.000 1.122 157 I CB -0.119 38.163 38.000 0.469 0.000 1.013 157 I HN 0.197 nan 8.210 nan 0.000 0.405 158 T N -3.574 111.257 114.554 0.461 0.000 2.887 158 T HA 0.305 4.646 4.350 -0.015 0.000 0.288 158 T C 0.312 175.114 174.700 0.170 0.000 1.021 158 T CA -0.620 61.657 62.100 0.295 0.000 1.000 158 T CB 1.893 70.891 68.868 0.217 0.000 1.034 158 T HN 0.201 nan 8.240 nan 0.000 0.467 159 Y N 1.673 121.799 120.300 -0.289 0.000 2.181 159 Y HA -0.098 4.443 4.550 -0.015 0.000 0.288 159 Y C 2.600 178.397 175.900 -0.172 0.000 1.146 159 Y CA 1.619 59.389 58.100 -0.550 0.000 1.164 159 Y CB -0.132 37.784 38.460 -0.906 0.000 0.982 159 Y HN 0.603 nan 8.280 nan 0.000 0.515 160 Q N 0.351 120.158 119.800 0.011 0.000 2.124 160 Q HA -0.160 4.171 4.340 -0.015 0.000 0.202 160 Q C 2.064 178.031 176.000 -0.056 0.000 0.977 160 Q CA 1.287 57.067 55.803 -0.039 0.000 0.850 160 Q CB -0.200 28.567 28.738 0.048 0.000 0.901 160 Q HN 0.401 nan 8.270 nan 0.000 0.429 161 K N 0.192 120.606 120.400 0.023 0.000 2.097 161 K HA -0.099 4.212 4.320 -0.015 0.000 0.206 161 K C 1.928 178.534 176.600 0.010 0.000 1.049 161 K CA 0.630 56.936 56.287 0.031 0.000 0.933 161 K CB -0.708 31.848 32.500 0.093 0.000 0.717 161 K HN 0.192 nan 8.250 nan 0.000 0.442 162 F N 2.007 121.903 119.950 -0.090 0.000 2.095 162 F HA -0.161 4.357 4.527 -0.015 0.000 0.298 162 F C 1.957 177.596 175.800 -0.268 0.000 1.104 162 F CA 1.247 59.174 58.000 -0.121 0.000 1.232 162 F CB -0.306 38.699 39.000 0.008 0.000 0.987 162 F HN -0.124 nan 8.300 nan 0.000 0.475 163 L N 0.005 121.006 121.223 -0.370 0.000 2.079 163 L HA -0.188 4.143 4.340 -0.015 0.000 0.210 163 L C 2.758 179.396 176.870 -0.387 0.000 1.081 163 L CA 1.376 55.935 54.840 -0.468 0.000 0.752 163 L CB -1.608 40.206 42.059 -0.409 0.000 0.896 163 L HN 0.389 nan 8.230 nan 0.000 0.433 164 G N -0.046 108.593 108.800 -0.268 0.000 2.422 164 G HA2 -0.185 3.766 3.960 -0.015 0.000 0.218 164 G HA3 -0.185 3.766 3.960 -0.015 0.000 0.218 164 G C 1.505 176.262 174.900 -0.238 0.000 1.140 164 G CA 0.285 45.264 45.100 -0.200 0.000 0.775 164 G HN 0.143 nan 8.290 nan 0.000 0.545 165 I N 1.486 121.870 120.570 -0.309 0.000 2.233 165 I HA -0.085 4.076 4.170 -0.015 0.000 0.243 165 I C 3.148 178.991 176.117 -0.457 0.000 1.093 165 I CA 1.120 62.225 61.300 -0.324 0.000 1.380 165 I CB -1.164 36.657 38.000 -0.298 0.000 1.067 165 I HN 0.203 nan 8.210 nan 0.000 0.413 166 V N 0.794 120.260 119.914 -0.747 0.000 2.626 166 V HA -0.165 3.947 4.120 -0.015 0.000 0.252 166 V C 2.068 177.763 176.094 -0.666 0.000 1.067 166 V CA 1.598 63.291 62.300 -1.011 0.000 1.081 166 V CB -1.329 29.469 31.823 -1.709 0.000 0.686 166 V HN 0.598 nan 8.190 nan 0.000 0.468 167 E N 0.588 120.534 120.200 -0.424 0.000 2.418 167 E HA -0.219 4.122 4.350 -0.015 0.000 0.197 167 E C 1.848 178.356 176.600 -0.154 0.000 1.026 167 E CA 1.080 57.346 56.400 -0.223 0.000 0.862 167 E CB -0.412 29.188 29.700 -0.167 0.000 0.799 167 E HN 0.766 nan 8.360 nan 0.000 0.518 168 Q N 0.624 120.315 119.800 -0.183 0.000 2.403 168 Q HA 0.197 4.528 4.340 -0.015 0.000 0.203 168 Q C 0.376 176.326 176.000 -0.083 0.000 0.932 168 Q CA 0.189 55.922 55.803 -0.115 0.000 0.945 168 Q CB 0.320 28.991 28.738 -0.112 0.000 1.045 168 Q HN 0.307 nan 8.270 nan 0.000 0.511 169 L N 0.811 121.978 121.223 -0.093 0.000 2.344 169 L HA 0.374 4.705 4.340 -0.015 0.000 0.272 169 L C 0.021 176.955 176.870 0.106 0.000 1.035 169 L CA -0.831 54.013 54.840 0.006 0.000 0.807 169 L CB 1.314 43.381 42.059 0.013 0.000 1.237 169 L HN -0.112 nan 8.230 nan 0.000 0.442 170 K N 1.144 121.600 120.400 0.094 0.000 2.144 170 K HA 0.457 4.768 4.320 -0.015 0.000 0.270 170 K C -0.881 175.767 176.600 0.080 0.000 1.005 170 K CA -0.644 55.687 56.287 0.074 0.000 0.932 170 K CB 1.909 34.431 32.500 0.036 0.000 1.021 170 K HN 0.386 nan 8.250 nan 0.000 0.462 171 V N 0.602 120.529 119.914 0.022 0.000 2.370 171 V HA 0.345 4.456 4.120 -0.015 0.000 0.279 171 V C -2.179 173.882 176.094 -0.055 0.000 1.029 171 V CA -2.194 60.056 62.300 -0.084 0.000 0.870 171 V CB 0.402 32.141 31.823 -0.140 0.000 0.984 171 V HN 0.640 nan 8.190 nan 0.000 0.451 172 P HA 0.273 nan 4.420 nan 0.000 0.271 172 P C -0.320 176.968 177.300 -0.020 0.000 1.233 172 P CA -0.483 62.605 63.100 -0.020 0.000 0.789 172 P CB 0.457 32.151 31.700 -0.010 0.000 0.951 173 K N 0.155 120.555 120.400 -0.000 0.000 2.401 173 K HA 0.201 4.512 4.320 -0.015 0.000 0.278 173 K C -0.597 176.005 176.600 0.004 0.000 1.018 173 K CA -0.243 56.046 56.287 0.003 0.000 0.981 173 K CB 0.225 32.733 32.500 0.013 0.000 0.933 173 K HN 0.121 nan 8.250 nan 0.000 0.477 174 V N 5.876 125.793 119.914 0.005 0.000 2.461 174 V HA 0.157 4.268 4.120 -0.015 0.000 0.275 174 V C 0.253 176.362 176.094 0.026 0.000 1.047 174 V CA -0.484 61.827 62.300 0.017 0.000 0.955 174 V CB 0.454 32.291 31.823 0.023 0.000 0.988 174 V HN 0.557 nan 8.190 nan 0.000 0.471 175 L N 3.998 125.239 121.223 0.029 0.000 2.399 175 L HA 0.657 4.988 4.340 -0.015 0.000 0.265 175 L C 1.185 178.081 176.870 0.043 0.000 1.089 175 L CA -0.269 54.587 54.840 0.027 0.000 0.802 175 L CB 0.778 42.844 42.059 0.013 0.000 1.180 175 L HN 0.720 nan 8.230 nan 0.000 0.454 176 G N 0.443 109.261 108.800 0.031 0.000 2.494 176 G HA2 0.412 4.363 3.960 -0.015 0.000 0.270 176 G HA3 0.412 4.363 3.960 -0.015 0.000 0.270 176 G C -0.305 174.614 174.900 0.031 0.000 1.423 176 G CA -0.532 44.589 45.100 0.035 0.000 1.055 176 G HN 0.287 nan 8.290 nan 0.000 0.536 177 V N 1.970 121.897 119.914 0.021 0.000 2.775 177 V HA 0.207 4.319 4.120 -0.015 0.000 0.299 177 V C -1.446 174.615 176.094 -0.054 0.000 1.062 177 V CA -0.832 61.459 62.300 -0.014 0.000 1.063 177 V CB 1.104 32.923 31.823 -0.006 0.000 0.994 177 V HN 0.530 nan 8.190 nan 0.000 0.483 178 P HA 0.175 nan 4.420 nan 0.000 0.272 178 P C -0.503 176.766 177.300 -0.050 0.000 1.254 178 P CA -0.457 62.560 63.100 -0.138 0.000 0.795 178 P CB 0.458 31.907 31.700 -0.419 0.000 1.022 179 E N 0.188 120.422 120.200 0.056 0.000 2.349 179 E HA 0.183 4.524 4.350 -0.015 0.000 0.265 179 E C -0.041 176.682 176.600 0.205 0.000 1.064 179 E CA -0.351 56.115 56.400 0.110 0.000 0.886 179 E CB 0.231 29.998 29.700 0.111 0.000 1.036 179 E HN 0.151 nan 8.360 nan 0.000 0.413 180 K N 1.884 122.376 120.400 0.154 0.000 2.485 180 K HA 0.063 4.374 4.320 -0.015 0.000 0.277 180 K C -0.336 176.380 176.600 0.193 0.000 0.990 180 K CA -0.046 56.347 56.287 0.177 0.000 0.994 180 K CB 0.292 32.857 32.500 0.107 0.000 0.906 180 K HN 0.434 nan 8.250 nan 0.000 0.488 181 L N 4.488 125.830 121.223 0.198 0.000 2.380 181 L HA 0.152 4.483 4.340 -0.015 0.000 0.273 181 L C 0.247 177.162 176.870 0.075 0.000 1.138 181 L CA 0.072 54.972 54.840 0.101 0.000 0.832 181 L CB 0.683 42.754 42.059 0.019 0.000 1.124 181 L HN 0.528 nan 8.230 nan 0.000 0.454 182 K N 2.902 123.334 120.400 0.055 0.000 2.159 182 K HA 0.279 4.590 4.320 -0.015 0.000 0.266 182 K C -0.231 176.389 176.600 0.033 0.000 0.975 182 K CA -0.796 55.517 56.287 0.044 0.000 0.865 182 K CB 1.002 33.525 32.500 0.038 0.000 1.087 182 K HN 0.514 nan 8.250 nan 0.000 0.446 183 N N 1.573 120.293 118.700 0.033 0.000 2.714 183 N HA -0.216 4.515 4.740 -0.015 0.000 0.253 183 N C -1.036 174.494 175.510 0.033 0.000 1.024 183 N CA 0.831 53.897 53.050 0.027 0.000 0.726 183 N CB -1.005 37.488 38.487 0.010 0.000 0.908 183 N HN 0.567 nan 8.380 nan 0.000 0.542 184 M N 0.745 120.379 119.600 0.058 0.000 2.006 184 M HA 0.388 4.859 4.480 -0.015 0.000 0.314 184 M C -2.396 173.984 176.300 0.133 0.000 0.926 184 M CA -1.367 53.989 55.300 0.094 0.000 0.906 184 M CB 1.326 33.973 32.600 0.079 0.000 1.422 184 M HN -0.057 nan 8.290 nan 0.000 0.397 185 P HA 0.239 nan 4.420 nan 0.000 0.272 185 P C -0.688 176.709 177.300 0.161 0.000 1.230 185 P CA -0.192 63.004 63.100 0.160 0.000 0.788 185 P CB 0.286 32.097 31.700 0.184 0.000 0.949 186 T N -0.434 114.159 114.554 0.065 0.000 2.946 186 T HA 0.159 4.500 4.350 -0.015 0.000 0.311 186 T C -2.202 172.371 174.700 -0.212 0.000 1.063 186 T CA -1.092 61.007 62.100 -0.002 0.000 1.139 186 T CB -0.964 67.910 68.868 0.010 0.000 0.994 186 T HN 0.240 nan 8.240 nan 0.000 0.547 187 P HA 0.225 nan 4.420 nan 0.000 0.268 187 P C -2.299 174.649 177.300 -0.588 0.000 1.208 187 P CA -1.052 61.459 63.100 -0.982 0.000 0.777 187 P CB -0.601 30.625 31.700 -0.792 0.000 0.875 188 P HA 0.100 nan 4.420 nan 0.000 0.269 188 P C -0.462 176.721 177.300 -0.195 0.000 1.209 188 P CA 0.071 63.014 63.100 -0.261 0.000 0.776 188 P CB 0.393 31.993 31.700 -0.167 0.000 0.876 189 K N 2.363 122.703 120.400 -0.100 0.000 2.412 189 K HA 0.076 4.387 4.320 -0.015 0.000 0.281 189 K C 0.531 177.132 176.600 0.001 0.000 1.027 189 K CA -0.070 56.186 56.287 -0.052 0.000 0.989 189 K CB 0.111 32.590 32.500 -0.035 0.000 0.935 189 K HN 0.542 nan 8.250 nan 0.000 0.475 190 D N 1.576 122.021 120.400 0.075 0.000 2.447 190 D HA -0.038 4.593 4.640 -0.015 0.000 0.265 190 D C 0.622 176.972 176.300 0.084 0.000 1.250 190 D CA -0.356 53.739 54.000 0.158 0.000 1.046 190 D CB 0.426 41.459 40.800 0.389 0.000 1.095 190 D HN 0.467 nan 8.370 nan 0.000 0.555 191 E N -0.510 119.738 120.200 0.081 0.000 2.110 191 E HA -0.133 4.208 4.350 -0.015 0.000 0.193 191 E C 1.970 178.576 176.600 0.010 0.000 0.988 191 E CA 1.083 57.504 56.400 0.036 0.000 0.804 191 E CB -0.743 28.976 29.700 0.031 0.000 0.745 191 E HN 0.286 nan 8.360 nan 0.000 0.458 192 V N 1.390 121.315 119.914 0.019 0.000 2.307 192 V HA -0.261 3.850 4.120 -0.015 0.000 0.245 192 V C 2.143 178.155 176.094 -0.137 0.000 1.045 192 V CA 2.212 64.486 62.300 -0.044 0.000 1.024 192 V CB -0.617 31.200 31.823 -0.009 0.000 0.651 192 V HN 0.232 nan 8.190 nan 0.000 0.449 193 E N -0.218 119.876 120.200 -0.177 0.000 2.153 193 E HA -0.263 4.078 4.350 -0.015 0.000 0.194 193 E C 2.330 178.874 176.600 -0.094 0.000 0.988 193 E CA 1.209 57.493 56.400 -0.194 0.000 0.811 193 E CB -0.159 29.454 29.700 -0.146 0.000 0.746 193 E HN 0.666 nan 8.360 nan 0.000 0.466 194 Q N 0.468 120.237 119.800 -0.053 0.000 2.167 194 Q HA -0.121 4.210 4.340 -0.015 0.000 0.202 194 Q C 1.916 177.895 176.000 -0.035 0.000 0.970 194 Q CA 1.015 56.798 55.803 -0.033 0.000 0.855 194 Q CB 0.072 28.801 28.738 -0.014 0.000 0.911 194 Q HN 0.134 nan 8.270 nan 0.000 0.438 195 K N 0.088 120.463 120.400 -0.040 0.000 2.103 195 K HA -0.080 4.231 4.320 -0.015 0.000 0.204 195 K C 0.140 176.714 176.600 -0.043 0.000 1.052 195 K CA 0.903 57.169 56.287 -0.036 0.000 0.945 195 K CB 0.267 32.748 32.500 -0.033 0.000 0.722 195 K HN 0.033 nan 8.250 nan 0.000 0.443 196 D N -0.704 119.657 120.400 -0.065 0.000 2.478 196 D HA 0.042 4.673 4.640 -0.015 0.000 0.240 196 D C 0.462 176.710 176.300 -0.087 0.000 1.364 196 D CA -0.293 53.668 54.000 -0.065 0.000 0.987 196 D CB 1.381 42.143 40.800 -0.063 0.000 1.328 196 D HN -0.030 nan 8.370 nan 0.000 0.584 197 S N 2.290 117.954 115.700 -0.060 0.000 2.419 197 S HA -0.129 4.332 4.470 -0.015 0.000 0.235 197 S C 1.661 176.229 174.600 -0.053 0.000 1.019 197 S CA 0.850 59.017 58.200 -0.055 0.000 0.982 197 S CB -0.088 63.093 63.200 -0.030 0.000 0.789 197 S HN 0.459 nan 8.310 nan 0.000 0.490 198 A N 0.582 123.374 122.820 -0.046 0.000 2.337 198 A HA 0.783 5.095 4.320 -0.015 0.000 0.227 198 A C 2.028 179.597 177.584 -0.026 0.000 1.259 198 A CA 0.474 52.497 52.037 -0.023 0.000 0.870 198 A CB -0.807 18.186 19.000 -0.011 0.000 0.927 198 A HN 0.671 nan 8.150 nan 0.000 0.497 199 A N -0.707 122.047 122.820 -0.111 0.000 1.986 199 A HA -0.123 4.188 4.320 -0.015 0.000 0.220 199 A C 1.371 178.976 177.584 0.035 0.000 1.171 199 A CA 1.455 53.405 52.037 -0.144 0.000 0.640 199 A CB -0.536 18.245 19.000 -0.366 0.000 0.811 199 A HN 0.564 nan 8.150 nan 0.000 0.451 200 Y N 0.231 120.610 120.300 0.131 0.000 2.636 200 Y HA 0.262 4.802 4.550 -0.015 0.000 0.260 200 Y C -0.308 175.658 175.900 0.109 0.000 1.177 200 Y CA -1.908 56.301 58.100 0.182 0.000 1.209 200 Y CB -0.547 38.123 38.460 0.350 0.000 1.166 200 Y HN 0.161 nan 8.280 nan 0.000 0.531 201 D N -0.432 120.073 120.400 0.176 0.000 2.357 201 D HA 0.063 4.694 4.640 -0.015 0.000 0.242 201 D C 0.130 176.475 176.300 0.074 0.000 1.153 201 D CA -0.056 53.992 54.000 0.079 0.000 0.918 201 D CB 0.845 41.666 40.800 0.035 0.000 1.181 201 D HN 0.035 nan 8.370 nan 0.000 0.435 202 C N 2.841 122.156 119.300 0.025 0.000 2.611 202 C HA 0.135 4.586 4.460 -0.015 0.000 0.416 202 C C -1.762 173.236 174.990 0.014 0.000 1.366 202 C CA -1.055 57.968 59.018 0.008 0.000 1.761 202 C CB -0.840 26.878 27.740 -0.037 0.000 2.619 202 C HN 0.464 nan 8.230 nan 0.000 0.606 203 P HA 0.199 nan 4.420 nan 0.000 0.271 203 P C 0.153 177.451 177.300 -0.003 0.000 1.216 203 P CA 0.149 63.260 63.100 0.017 0.000 0.776 203 P CB 0.263 31.981 31.700 0.030 0.000 0.881 204 T N -0.583 113.967 114.554 -0.007 0.000 2.816 204 T HA 0.176 4.517 4.350 -0.015 0.000 0.282 204 T C 1.573 176.266 174.700 -0.012 0.000 0.993 204 T CA -0.706 61.387 62.100 -0.012 0.000 0.994 204 T CB 0.253 69.113 68.868 -0.013 0.000 1.025 204 T HN 0.109 nan 8.240 nan 0.000 0.529 205 M N 0.391 119.987 119.600 -0.008 0.000 2.106 205 M HA -0.100 4.371 4.480 -0.015 0.000 0.259 205 M C 2.264 178.557 176.300 -0.013 0.000 1.068 205 M CA 1.920 57.221 55.300 0.001 0.000 1.100 205 M CB -1.309 31.296 32.600 0.007 0.000 1.351 205 M HN 0.866 nan 8.290 nan 0.000 0.404 206 K N 0.186 120.575 120.400 -0.018 0.000 2.147 206 K HA -0.189 4.122 4.320 -0.015 0.000 0.205 206 K C 1.855 178.427 176.600 -0.046 0.000 1.049 206 K CA 1.333 57.605 56.287 -0.026 0.000 0.936 206 K CB 0.088 32.577 32.500 -0.019 0.000 0.722 206 K HN 0.477 nan 8.250 nan 0.000 0.446 207 Q N -0.150 119.621 119.800 -0.048 0.000 2.269 207 Q HA 0.002 4.333 4.340 -0.015 0.000 0.201 207 Q C 1.997 177.917 176.000 -0.133 0.000 0.946 207 Q CA 0.650 56.411 55.803 -0.069 0.000 0.877 207 Q CB 0.275 28.989 28.738 -0.041 0.000 0.963 207 Q HN 0.320 nan 8.270 nan 0.000 0.472 208 L N -0.177 120.967 121.223 -0.132 0.000 2.253 208 L HA 0.100 4.431 4.340 -0.015 0.000 0.205 208 L C 0.382 177.018 176.870 -0.390 0.000 1.078 208 L CA 0.295 54.982 54.840 -0.256 0.000 0.805 208 L CB 0.756 42.788 42.059 -0.044 0.000 0.963 208 L HN -0.045 nan 8.230 nan 0.000 0.459 209 V N 1.523 121.344 119.914 -0.155 0.000 2.304 209 V HA 0.121 4.232 4.120 -0.015 0.000 0.262 209 V C 0.819 176.864 176.094 -0.081 0.000 1.061 209 V CA -0.374 61.878 62.300 -0.079 0.000 0.872 209 V CB 0.936 32.789 31.823 0.051 0.000 1.077 209 V HN 0.183 nan 8.190 nan 0.000 0.480 210 K N 3.235 123.562 120.400 -0.121 0.000 2.296 210 K HA 0.108 4.419 4.320 -0.015 0.000 0.200 210 K C 0.874 177.473 176.600 -0.003 0.000 1.048 210 K CA 0.636 56.884 56.287 -0.064 0.000 0.966 210 K CB 0.088 32.543 32.500 -0.074 0.000 0.754 210 K HN 0.421 nan 8.250 nan 0.000 0.466 211 R N 0.503 121.024 120.500 0.034 0.000 2.629 211 R HA 0.164 4.495 4.340 -0.015 0.000 0.277 211 R C -2.108 174.232 176.300 0.067 0.000 1.637 211 R CA -1.276 54.857 56.100 0.055 0.000 1.663 211 R CB 1.130 31.476 30.300 0.076 0.000 1.228 211 R HN -0.127 nan 8.270 nan 0.000 0.632 212 P HA -0.190 nan 4.420 nan 0.000 0.226 212 P C 0.979 178.309 177.300 0.051 0.000 1.153 212 P CA 0.846 63.977 63.100 0.051 0.000 0.777 212 P CB 0.335 32.055 31.700 0.033 0.000 0.794 213 E N 1.085 121.313 120.200 0.046 0.000 2.268 213 E HA -0.199 4.142 4.350 -0.015 0.000 0.195 213 E C 1.077 177.708 176.600 0.053 0.000 0.995 213 E CA 1.203 57.628 56.400 0.042 0.000 0.836 213 E CB -0.802 28.918 29.700 0.034 0.000 0.763 213 E HN 0.367 nan 8.360 nan 0.000 0.491 214 E N 0.668 120.909 120.200 0.068 0.000 2.502 214 E HA 0.137 4.478 4.350 -0.015 0.000 0.194 214 E C 0.318 176.969 176.600 0.085 0.000 1.062 214 E CA -0.199 56.249 56.400 0.080 0.000 0.867 214 E CB 0.125 29.884 29.700 0.099 0.000 0.888 214 E HN 0.254 nan 8.360 nan 0.000 0.510 215 L N 1.175 122.446 121.223 0.081 0.000 2.380 215 L HA 0.188 4.519 4.340 -0.015 0.000 0.273 215 L C 0.872 177.782 176.870 0.067 0.000 1.138 215 L CA -0.417 54.472 54.840 0.083 0.000 0.832 215 L CB 0.805 42.909 42.059 0.075 0.000 1.124 215 L HN 0.042 nan 8.230 nan 0.000 0.454 216 G N 2.903 111.746 108.800 0.072 0.000 2.795 216 G HA2 0.594 4.545 3.960 -0.015 0.000 0.267 216 G HA3 0.594 4.545 3.960 -0.015 0.000 0.267 216 G C -2.662 172.264 174.900 0.044 0.000 1.362 216 G CA -1.098 44.038 45.100 0.059 0.000 1.048 216 G HN 0.393 nan 8.290 nan 0.000 0.547 217 P HA 0.068 nan 4.420 nan 0.000 0.265 217 P C -0.331 176.955 177.300 -0.022 0.000 1.193 217 P CA 0.007 63.104 63.100 -0.006 0.000 0.765 217 P CB 0.441 32.129 31.700 -0.019 0.000 0.823 218 N N 2.435 121.115 118.700 -0.034 0.000 3.254 218 N HA 0.003 4.734 4.740 -0.015 0.000 0.308 218 N C 0.764 176.201 175.510 -0.122 0.000 1.281 218 N CA -0.256 52.774 53.050 -0.033 0.000 1.212 218 N CB -0.066 38.413 38.487 -0.013 0.000 1.478 218 N HN 0.258 nan 8.380 nan 0.000 0.548 219 K N 0.277 120.512 120.400 -0.276 0.000 2.211 219 K HA -0.057 4.254 4.320 -0.015 0.000 0.203 219 K C -0.427 175.691 176.600 -0.802 0.000 1.050 219 K CA 0.937 56.828 56.287 -0.659 0.000 0.945 219 K CB 0.195 32.054 32.500 -1.067 0.000 0.732 219 K HN 0.288 nan 8.250 nan 0.000 0.451 220 F N 0.992 121.016 119.950 0.125 0.000 2.691 220 F HA 0.311 4.831 4.527 -0.012 0.000 0.371 220 F C -2.553 173.373 175.800 0.210 0.000 1.159 220 F CA -3.346 54.779 58.000 0.208 0.000 1.174 220 F CB 0.885 40.024 39.000 0.232 0.000 1.419 220 F HN -0.267 nan 8.300 nan 0.000 0.514 221 P HA 0.186 nan 4.420 nan 0.000 0.271 221 P C 0.596 177.783 177.300 -0.189 0.000 1.216 221 P CA -0.022 63.082 63.100 0.006 0.000 0.776 221 P CB 0.903 32.595 31.700 -0.014 0.000 0.881 222 G N 1.211 109.584 108.800 -0.712 0.000 2.606 222 G HA2 0.488 4.439 3.960 -0.015 0.000 0.252 222 G HA3 0.488 4.439 3.960 -0.015 0.000 0.252 222 G C 0.069 174.673 174.900 -0.494 0.000 1.206 222 G CA 0.190 44.472 45.100 -1.362 0.000 0.861 222 G HN 0.828 nan 8.290 nan 0.000 0.561 223 G N -0.794 107.800 108.800 -0.342 0.000 2.650 223 G HA2 -0.098 3.853 3.960 -0.015 0.000 0.686 223 G HA3 -0.098 3.853 3.960 -0.015 0.000 0.686 223 G C 0.521 175.463 174.900 0.070 0.000 1.205 223 G CA 0.480 45.520 45.100 -0.100 0.000 0.781 223 G HN 0.907 nan 8.290 nan 0.000 0.648 224 E N -0.289 119.947 120.200 0.060 0.000 2.118 224 E HA -0.177 4.164 4.350 -0.015 0.000 0.195 224 E C 2.338 178.958 176.600 0.034 0.000 0.992 224 E CA 2.265 58.728 56.400 0.106 0.000 0.804 224 E CB -0.213 29.558 29.700 0.117 0.000 0.741 224 E HN 0.610 nan 8.360 nan 0.000 0.458 225 T N 0.706 115.253 114.554 -0.011 0.000 2.652 225 T HA -0.221 4.120 4.350 -0.015 0.000 0.267 225 T C 1.720 176.368 174.700 -0.087 0.000 1.039 225 T CA 1.699 63.772 62.100 -0.046 0.000 1.153 225 T CB -0.373 68.465 68.868 -0.049 0.000 0.863 225 T HN 0.249 nan 8.240 nan 0.000 0.428 226 E N 1.516 121.661 120.200 -0.091 0.000 2.110 226 E HA -0.056 4.285 4.350 -0.015 0.000 0.193 226 E C 2.196 178.574 176.600 -0.370 0.000 0.988 226 E CA 1.382 57.688 56.400 -0.156 0.000 0.804 226 E CB -0.652 29.014 29.700 -0.056 0.000 0.745 226 E HN 0.431 nan 8.360 nan 0.000 0.458 227 A N 0.545 123.122 122.820 -0.405 0.000 1.873 227 A HA -0.187 4.124 4.320 -0.015 0.000 0.218 227 A C 2.360 179.736 177.584 -0.347 0.000 1.193 227 A CA 1.800 53.503 52.037 -0.557 0.000 0.629 227 A CB -0.898 18.056 19.000 -0.078 0.000 0.826 227 A HN 0.354 nan 8.150 nan 0.000 0.447 228 L N -1.291 119.807 121.223 -0.208 0.000 2.056 228 L HA -0.140 4.191 4.340 -0.015 0.000 0.207 228 L C 2.815 179.574 176.870 -0.185 0.000 1.078 228 L CA 1.558 56.280 54.840 -0.197 0.000 0.749 228 L CB -0.503 41.448 42.059 -0.180 0.000 0.901 228 L HN 0.454 nan 8.230 nan 0.000 0.433 229 R N 0.644 121.040 120.500 -0.173 0.000 2.073 229 R HA -0.213 4.118 4.340 -0.015 0.000 0.234 229 R C 2.460 178.661 176.300 -0.165 0.000 1.134 229 R CA 1.776 57.789 56.100 -0.145 0.000 0.952 229 R CB -0.177 30.049 30.300 -0.124 0.000 0.850 229 R HN 0.236 nan 8.270 nan 0.000 0.433 230 R N 0.269 120.628 120.500 -0.234 0.000 2.081 230 R HA -0.128 4.203 4.340 -0.015 0.000 0.235 230 R C 2.472 178.639 176.300 -0.222 0.000 1.131 230 R CA 1.813 57.771 56.100 -0.237 0.000 0.960 230 R CB -0.289 29.808 30.300 -0.338 0.000 0.856 230 R HN 0.290 nan 8.270 nan 0.000 0.436 231 M N 0.600 120.040 119.600 -0.267 0.000 2.080 231 M HA -0.186 4.285 4.480 -0.015 0.000 0.260 231 M C 1.539 177.767 176.300 -0.119 0.000 1.068 231 M CA 1.789 56.940 55.300 -0.249 0.000 1.109 231 M CB -0.059 32.360 32.600 -0.302 0.000 1.342 231 M HN 0.104 nan 8.290 nan 0.000 0.405 232 E N 0.344 120.478 120.200 -0.109 0.000 2.118 232 E HA -0.263 4.078 4.350 -0.015 0.000 0.195 232 E C 1.794 178.364 176.600 -0.049 0.000 0.992 232 E CA 1.596 57.959 56.400 -0.062 0.000 0.804 232 E CB -0.483 29.175 29.700 -0.069 0.000 0.741 232 E HN 0.696 nan 8.360 nan 0.000 0.458 233 E N 0.506 120.660 120.200 -0.076 0.000 2.110 233 E HA -0.122 4.220 4.350 -0.015 0.000 0.193 233 E C 2.025 178.581 176.600 -0.074 0.000 0.988 233 E CA 1.088 57.443 56.400 -0.075 0.000 0.804 233 E CB 0.163 29.808 29.700 -0.091 0.000 0.745 233 E HN 0.012 nan 8.360 nan 0.000 0.458 234 S N 0.668 116.326 115.700 -0.069 0.000 2.368 234 S HA -0.100 4.361 4.470 -0.015 0.000 0.225 234 S C 1.852 176.510 174.600 0.098 0.000 1.030 234 S CA 0.857 59.038 58.200 -0.031 0.000 0.999 234 S CB -0.150 63.066 63.200 0.027 0.000 0.844 234 S HN 0.292 nan 8.310 nan 0.000 0.459 235 L N 1.105 122.393 121.223 0.109 0.000 2.551 235 L HA 0.047 4.378 4.340 -0.015 0.000 0.228 235 L C 2.305 179.241 176.870 0.109 0.000 1.153 235 L CA 0.619 55.549 54.840 0.150 0.000 0.851 235 L CB -0.306 41.826 42.059 0.121 0.000 0.959 235 L HN 0.237 nan 8.230 nan 0.000 0.451 236 K N 0.281 120.718 120.400 0.061 0.000 2.057 236 K HA -0.170 4.141 4.320 -0.015 0.000 0.206 236 K C 0.772 177.411 176.600 0.066 0.000 1.050 236 K CA 1.005 57.315 56.287 0.040 0.000 0.935 236 K CB 0.113 32.613 32.500 0.001 0.000 0.715 236 K HN 0.073 nan 8.250 nan 0.000 0.439 237 D N 1.346 121.801 120.400 0.092 0.000 2.483 237 D HA 0.001 4.632 4.640 -0.015 0.000 0.220 237 D C 0.172 176.605 176.300 0.220 0.000 1.173 237 D CA 0.212 54.295 54.000 0.138 0.000 0.964 237 D CB 0.609 41.486 40.800 0.128 0.000 1.046 237 D HN 0.149 nan 8.370 nan 0.000 0.517 238 E N 2.452 122.745 120.200 0.154 0.000 2.204 238 E HA -0.139 4.202 4.350 -0.015 0.000 0.195 238 E C 1.655 178.349 176.600 0.157 0.000 0.990 238 E CA 0.464 56.951 56.400 0.145 0.000 0.821 238 E CB 0.428 30.183 29.700 0.091 0.000 0.750 238 E HN 0.541 nan 8.360 nan 0.000 0.477 239 I N -0.027 120.642 120.570 0.165 0.000 2.202 239 I HA -0.220 3.941 4.170 -0.015 0.000 0.242 239 I C 2.216 178.453 176.117 0.200 0.000 1.091 239 I CA 1.066 62.459 61.300 0.154 0.000 1.368 239 I CB -1.304 36.778 38.000 0.137 0.000 1.058 239 I HN 0.310 nan 8.210 nan 0.000 0.410 240 W N 1.707 123.062 121.300 0.092 0.000 2.355 240 W HA -0.196 4.457 4.660 -0.011 0.000 0.309 240 W C 2.484 179.111 176.519 0.180 0.000 1.206 240 W CA 1.796 59.216 57.345 0.126 0.000 1.284 240 W CB -0.429 29.103 29.460 0.120 0.000 1.145 240 W HN -0.148 nan 8.180 nan 0.000 0.502 241 V N 1.422 121.519 119.914 0.304 0.000 2.255 241 V HA -0.329 3.782 4.120 -0.015 0.000 0.247 241 V C 2.523 178.593 176.094 -0.040 0.000 1.051 241 V CA 2.477 64.824 62.300 0.077 0.000 1.018 241 V CB -1.752 30.187 31.823 0.194 0.000 0.641 241 V HN 0.353 nan 8.190 nan 0.000 0.445 242 A N -0.234 122.609 122.820 0.038 0.000 1.933 242 A HA -0.180 4.131 4.320 -0.015 0.000 0.218 242 A C 2.241 179.866 177.584 0.067 0.000 1.175 242 A CA 1.569 53.637 52.037 0.051 0.000 0.628 242 A CB -0.405 18.649 19.000 0.090 0.000 0.814 242 A HN 0.553 nan 8.150 nan 0.000 0.444 243 R N -1.943 118.572 120.500 0.025 0.000 2.334 243 R HA 0.204 4.535 4.340 -0.015 0.000 0.220 243 R C -0.194 176.072 176.300 -0.057 0.000 0.917 243 R CA -0.477 55.626 56.100 0.004 0.000 1.073 243 R CB -0.219 30.085 30.300 0.007 0.000 1.056 243 R HN 0.510 nan 8.270 nan 0.000 0.506 244 F N 2.744 122.504 119.950 -0.317 0.000 2.602 244 F HA -0.084 4.434 4.527 -0.016 0.000 0.385 244 F C -0.013 175.669 175.800 -0.197 0.000 1.063 244 F CA 0.656 58.405 58.000 -0.419 0.000 1.233 244 F CB 0.445 39.096 39.000 -0.581 0.000 1.067 244 F HN -0.032 nan 8.300 nan 0.000 0.564 245 E N 5.618 125.532 120.200 -0.476 0.000 2.255 245 E HA 0.086 4.427 4.350 -0.015 0.000 0.256 245 E C 0.226 176.537 176.600 -0.482 0.000 0.887 245 E CA -0.790 55.454 56.400 -0.260 0.000 0.782 245 E CB 1.945 31.569 29.700 -0.126 0.000 1.214 245 E HN 0.532 nan 8.360 nan 0.000 0.417 246 K N 3.506 123.746 120.400 -0.267 0.000 2.034 246 K HA -0.144 4.167 4.320 -0.015 0.000 0.214 246 K C -1.034 175.501 176.600 -0.110 0.000 1.051 246 K CA 1.943 58.124 56.287 -0.177 0.000 0.931 246 K CB -0.876 31.648 32.500 0.040 0.000 0.715 246 K HN 0.269 nan 8.250 nan 0.000 0.446 247 P HA -0.039 nan 4.420 nan 0.000 0.225 247 P C -0.090 177.199 177.300 -0.018 0.000 1.148 247 P CA 1.034 64.130 63.100 -0.007 0.000 0.779 247 P CB 0.038 31.747 31.700 0.014 0.000 0.780 248 N N -1.575 117.076 118.700 -0.083 0.000 2.280 248 N HA 0.015 4.746 4.740 -0.015 0.000 0.192 248 N C 0.242 175.694 175.510 -0.098 0.000 1.109 248 N CA 0.434 53.432 53.050 -0.086 0.000 0.855 248 N CB -0.342 38.085 38.487 -0.100 0.000 0.974 248 N HN 0.226 nan 8.380 nan 0.000 0.482 249 T N -1.644 112.860 114.554 -0.084 0.000 2.882 249 T HA 0.676 5.017 4.350 -0.015 0.000 0.287 249 T C 0.321 174.924 174.700 -0.161 0.000 0.992 249 T CA -0.974 61.101 62.100 -0.041 0.000 1.076 249 T CB 2.101 71.043 68.868 0.124 0.000 0.961 249 T HN 0.102 nan 8.240 nan 0.000 0.490 250 A N 4.413 127.083 122.820 -0.250 0.000 2.401 250 A HA 0.549 4.860 4.320 -0.015 0.000 0.259 250 A C -1.133 176.011 177.584 -0.735 0.000 1.103 250 A CA -1.710 50.112 52.037 -0.358 0.000 0.789 250 A CB 0.230 19.111 19.000 -0.198 0.000 1.035 250 A HN 0.756 nan 8.150 nan 0.000 0.491 251 P HA -0.023 nan 4.420 nan 0.000 0.235 251 P C 0.118 177.188 177.300 -0.384 0.000 1.177 251 P CA 0.819 63.645 63.100 -0.457 0.000 0.785 251 P CB 0.144 31.788 31.700 -0.093 0.000 0.885 252 N N -1.028 117.444 118.700 -0.380 0.000 2.282 252 N HA 0.026 4.757 4.740 -0.015 0.000 0.240 252 N C -0.098 175.327 175.510 -0.142 0.000 1.182 252 N CA -0.377 52.341 53.050 -0.553 0.000 0.874 252 N CB -0.648 37.550 38.487 -0.481 0.000 1.126 252 N HN -0.084 nan 8.380 nan 0.000 0.516 253 S N -0.267 115.407 115.700 -0.042 0.000 2.572 253 S HA 0.236 4.697 4.470 -0.015 0.000 0.279 253 S C 1.349 176.078 174.600 0.216 0.000 1.341 253 S CA -0.747 57.503 58.200 0.083 0.000 1.043 253 S CB 1.036 64.269 63.200 0.055 0.000 0.887 253 S HN 0.197 nan 8.310 nan 0.000 0.516 254 L N 0.098 121.460 121.223 0.233 0.000 2.083 254 L HA 0.006 4.337 4.340 -0.015 0.000 0.209 254 L C 1.104 178.125 176.870 0.250 0.000 1.083 254 L CA 1.133 56.139 54.840 0.277 0.000 0.752 254 L CB -0.289 41.871 42.059 0.168 0.000 0.899 254 L HN 0.652 nan 8.230 nan 0.000 0.433 255 E N -0.197 120.110 120.200 0.177 0.000 2.231 255 E HA 0.291 4.632 4.350 -0.015 0.000 0.277 255 E C -2.166 174.550 176.600 0.194 0.000 0.999 255 E CA -2.467 54.027 56.400 0.157 0.000 0.827 255 E CB 0.829 30.576 29.700 0.078 0.000 1.101 255 E HN -0.118 nan 8.360 nan 0.000 0.393 256 P HA -0.055 nan 4.420 nan 0.000 0.262 256 P C 0.542 177.978 177.300 0.226 0.000 1.182 256 P CA 0.463 63.718 63.100 0.258 0.000 0.761 256 P CB 0.470 32.147 31.700 -0.039 0.000 0.795 257 S N 0.415 116.312 115.700 0.330 0.000 2.558 257 S HA 0.050 4.511 4.470 -0.015 0.000 0.217 257 S C 0.817 175.720 174.600 0.504 0.000 0.975 257 S CA 0.295 58.675 58.200 0.301 0.000 0.912 257 S CB -0.692 62.604 63.200 0.161 0.000 0.776 257 S HN 0.577 nan 8.310 nan 0.000 0.526 258 T N -1.194 113.694 114.554 0.558 0.000 2.841 258 T HA 0.472 4.813 4.350 -0.015 0.000 0.276 258 T C 1.404 176.339 174.700 0.391 0.000 1.003 258 T CA 0.066 62.562 62.100 0.660 0.000 0.995 258 T CB 0.779 70.047 68.868 0.666 0.000 1.260 258 T HN 0.159 nan 8.240 nan 0.000 0.581 259 T N -1.482 113.301 114.554 0.381 0.000 2.821 259 T HA -0.069 4.272 4.350 -0.015 0.000 0.267 259 T C 1.368 176.022 174.700 -0.078 0.000 1.046 259 T CA 1.062 63.252 62.100 0.151 0.000 1.139 259 T CB -1.105 67.868 68.868 0.175 0.000 0.871 259 T HN 1.337 nan 8.240 nan 0.000 0.454 260 V N 0.562 120.369 119.914 -0.177 0.000 5.306 260 V HA -0.183 3.928 4.120 -0.015 0.000 0.296 260 V C 1.252 177.216 176.094 -0.216 0.000 0.463 260 V CA 1.013 62.992 62.300 -0.535 0.000 0.715 260 V CB -2.797 28.354 31.823 -1.119 0.000 0.548 260 V HN 0.634 nan 8.190 nan 0.000 1.307 261 L N 0.337 121.533 121.223 -0.046 0.000 2.558 261 L HA -0.004 4.327 4.340 -0.015 0.000 0.225 261 L C 2.359 179.325 176.870 0.161 0.000 1.128 261 L CA 1.062 55.941 54.840 0.065 0.000 0.868 261 L CB 0.004 41.961 42.059 -0.169 0.000 1.006 261 L HN 0.756 nan 8.230 nan 0.000 0.454 262 S N 0.313 116.070 115.700 0.094 0.000 2.370 262 S HA -0.096 4.365 4.470 -0.015 0.000 0.226 262 S C -0.573 174.035 174.600 0.013 0.000 1.033 262 S CA 0.859 59.120 58.200 0.100 0.000 1.011 262 S CB -1.669 61.624 63.200 0.155 0.000 0.852 262 S HN 0.248 nan 8.310 nan 0.000 0.457 263 P HA -0.007 nan 4.420 nan 0.000 0.217 263 P C 0.814 177.971 177.300 -0.238 0.000 1.151 263 P CA 1.016 63.876 63.100 -0.401 0.000 0.828 263 P CB -0.227 30.994 31.700 -0.798 0.000 0.788 264 Y N -0.921 119.488 120.300 0.181 0.000 2.263 264 Y HA -0.060 4.481 4.550 -0.015 0.000 0.292 264 Y C 2.275 178.302 175.900 0.211 0.000 1.130 264 Y CA 0.780 59.048 58.100 0.280 0.000 1.179 264 Y CB -1.418 37.148 38.460 0.177 0.000 0.998 264 Y HN -0.165 nan 8.280 nan 0.000 0.532 265 L N 0.118 121.495 121.223 0.257 0.000 2.093 265 L HA -0.179 4.152 4.340 -0.015 0.000 0.208 265 L C 2.654 179.634 176.870 0.184 0.000 1.085 265 L CA 1.272 56.221 54.840 0.182 0.000 0.755 265 L CB -0.474 41.669 42.059 0.140 0.000 0.904 265 L HN 0.102 nan 8.230 nan 0.000 0.435 266 K N 0.687 121.164 120.400 0.129 0.000 2.026 266 K HA -0.181 4.130 4.320 -0.015 0.000 0.208 266 K C 1.967 178.609 176.600 0.071 0.000 1.048 266 K CA 1.861 58.190 56.287 0.070 0.000 0.929 266 K CB -0.274 32.130 32.500 -0.160 0.000 0.713 266 K HN 0.238 nan 8.250 nan 0.000 0.439 267 F N 0.075 120.121 119.950 0.160 0.000 2.710 267 F HA 0.115 4.633 4.527 -0.015 0.000 0.298 267 F C 1.505 177.444 175.800 0.232 0.000 1.137 267 F CA 0.737 58.848 58.000 0.185 0.000 1.444 267 F CB 0.296 39.422 39.000 0.211 0.000 1.111 267 F HN 0.404 nan 8.300 nan 0.000 0.580 268 G N -0.720 108.328 108.800 0.414 0.000 2.148 268 G HA2 -0.328 3.623 3.960 -0.015 0.000 0.254 268 G HA3 -0.328 3.623 3.960 -0.015 0.000 0.254 268 G C 0.968 176.031 174.900 0.272 0.000 0.981 268 G CA 0.304 45.608 45.100 0.339 0.000 0.670 268 G HN 0.419 nan 8.290 nan 0.000 0.528 269 C N -1.007 118.499 119.300 0.342 0.000 2.419 269 C HA 0.344 4.795 4.460 -0.015 0.000 0.281 269 C C 1.191 176.359 174.990 0.298 0.000 1.336 269 C CA 1.107 60.308 59.018 0.306 0.000 1.770 269 C CB -0.946 27.058 27.740 0.440 0.000 1.929 269 C HN 0.661 nan 8.230 nan 0.000 0.509 270 L N 0.105 121.509 121.223 0.301 0.000 2.365 270 L HA 0.487 4.818 4.340 -0.015 0.000 0.273 270 L C -0.009 177.006 176.870 0.243 0.000 1.000 270 L CA 0.023 55.042 54.840 0.298 0.000 0.819 270 L CB 1.421 43.577 42.059 0.162 0.000 1.284 270 L HN -0.061 nan 8.230 nan 0.000 0.418 271 S N 3.503 119.412 115.700 0.348 0.000 2.481 271 S HA 0.446 4.907 4.470 -0.015 0.000 0.276 271 S C 1.341 176.056 174.600 0.192 0.000 1.247 271 S CA 0.063 58.381 58.200 0.197 0.000 1.053 271 S CB 0.942 64.268 63.200 0.210 0.000 0.925 271 S HN 0.935 nan 8.310 nan 0.000 0.491 272 A N 6.350 129.237 122.820 0.112 0.000 1.972 272 A HA -0.096 4.215 4.320 -0.015 0.000 0.219 272 A C 2.213 179.848 177.584 0.085 0.000 1.169 272 A CA 1.205 53.314 52.037 0.120 0.000 0.635 272 A CB -0.370 18.632 19.000 0.003 0.000 0.810 272 A HN 0.961 nan 8.150 nan 0.000 0.446 273 R N -1.052 119.470 120.500 0.036 0.000 2.090 273 R HA -0.034 4.297 4.340 -0.015 0.000 0.228 273 R C 2.065 178.388 176.300 0.039 0.000 1.110 273 R CA 1.261 57.357 56.100 -0.006 0.000 0.973 273 R CB -0.670 29.611 30.300 -0.031 0.000 0.869 273 R HN 0.470 nan 8.270 nan 0.000 0.440 274 L N 0.650 121.938 121.223 0.108 0.000 2.056 274 L HA -0.117 4.214 4.340 -0.015 0.000 0.207 274 L C 2.105 179.069 176.870 0.157 0.000 1.078 274 L CA 1.579 56.490 54.840 0.118 0.000 0.749 274 L CB -0.632 41.514 42.059 0.146 0.000 0.901 274 L HN 0.015 nan 8.230 nan 0.000 0.433 275 F N 0.746 120.702 119.950 0.009 0.000 2.134 275 F HA -0.225 4.294 4.527 -0.014 0.000 0.299 275 F C 2.459 178.248 175.800 -0.019 0.000 1.097 275 F CA 1.829 59.826 58.000 -0.004 0.000 1.264 275 F CB -0.964 38.043 39.000 0.011 0.000 1.001 275 F HN 0.437 nan 8.300 nan 0.000 0.479 276 N N 0.047 118.702 118.700 -0.074 0.000 2.120 276 N HA -0.277 4.454 4.740 -0.015 0.000 0.188 276 N C 2.048 177.484 175.510 -0.123 0.000 1.024 276 N CA 1.402 54.343 53.050 -0.181 0.000 0.852 276 N CB -0.313 38.101 38.487 -0.123 0.000 1.003 276 N HN 0.531 nan 8.380 nan 0.000 0.424 277 Q N 0.533 120.301 119.800 -0.053 0.000 2.050 277 Q HA -0.129 4.202 4.340 -0.015 0.000 0.202 277 Q C 1.843 177.825 176.000 -0.030 0.000 0.980 277 Q CA 1.219 57.000 55.803 -0.037 0.000 0.840 277 Q CB 0.136 28.867 28.738 -0.012 0.000 0.898 277 Q HN 0.215 nan 8.270 nan 0.000 0.424 278 K N 0.374 120.775 120.400 0.002 0.000 2.063 278 K HA -0.147 4.165 4.320 -0.015 0.000 0.208 278 K C 2.159 178.746 176.600 -0.021 0.000 1.048 278 K CA 1.038 57.337 56.287 0.020 0.000 0.928 278 K CB -0.374 32.186 32.500 0.099 0.000 0.713 278 K HN 0.329 nan 8.250 nan 0.000 0.442 279 L N 0.881 122.047 121.223 -0.095 0.000 2.017 279 L HA -0.192 4.139 4.340 -0.015 0.000 0.208 279 L C 2.439 179.233 176.870 -0.126 0.000 1.073 279 L CA 1.392 56.142 54.840 -0.151 0.000 0.745 279 L CB -0.403 41.467 42.059 -0.314 0.000 0.894 279 L HN 0.144 nan 8.230 nan 0.000 0.432 280 K N 0.225 120.553 120.400 -0.119 0.000 2.063 280 K HA -0.217 4.094 4.320 -0.015 0.000 0.208 280 K C 1.983 178.534 176.600 -0.081 0.000 1.048 280 K CA 1.680 57.905 56.287 -0.104 0.000 0.928 280 K CB -0.158 32.293 32.500 -0.082 0.000 0.713 280 K HN 0.344 nan 8.250 nan 0.000 0.442 281 E N 0.572 120.739 120.200 -0.054 0.000 2.118 281 E HA -0.192 4.150 4.350 -0.015 0.000 0.195 281 E C 1.996 178.576 176.600 -0.034 0.000 0.992 281 E CA 1.146 57.525 56.400 -0.035 0.000 0.804 281 E CB -0.126 29.563 29.700 -0.018 0.000 0.741 281 E HN 0.310 nan 8.360 nan 0.000 0.458 282 I N 0.707 121.255 120.570 -0.038 0.000 2.286 282 I HA -0.220 3.941 4.170 -0.015 0.000 0.245 282 I C 2.101 178.184 176.117 -0.057 0.000 1.104 282 I CA 0.470 61.755 61.300 -0.025 0.000 1.397 282 I CB -0.113 37.884 38.000 -0.005 0.000 1.072 282 I HN 0.133 nan 8.210 nan 0.000 0.417 283 I N 1.062 121.557 120.570 -0.125 0.000 2.286 283 I HA -0.292 3.869 4.170 -0.015 0.000 0.248 283 I C 2.462 178.465 176.117 -0.191 0.000 1.115 283 I CA 1.561 62.708 61.300 -0.256 0.000 1.392 283 I CB -1.154 36.612 38.000 -0.389 0.000 1.065 283 I HN 0.249 nan 8.210 nan 0.000 0.418 284 K N 0.674 121.009 120.400 -0.109 0.000 2.097 284 K HA -0.141 4.170 4.320 -0.015 0.000 0.206 284 K C 2.207 178.802 176.600 -0.007 0.000 1.049 284 K CA 1.212 57.470 56.287 -0.048 0.000 0.933 284 K CB 0.033 32.512 32.500 -0.036 0.000 0.717 284 K HN 0.213 nan 8.250 nan 0.000 0.442 285 R N -0.163 120.334 120.500 -0.005 0.000 2.189 285 R HA 0.002 4.333 4.340 -0.015 0.000 0.218 285 R C 0.169 176.493 176.300 0.041 0.000 1.074 285 R CA 0.611 56.722 56.100 0.018 0.000 0.991 285 R CB 0.257 30.567 30.300 0.016 0.000 0.883 285 R HN 0.166 nan 8.270 nan 0.000 0.457 286 Q N 0.097 119.931 119.800 0.057 0.000 2.425 286 Q HA 0.193 4.524 4.340 -0.015 0.000 0.254 286 Q C -2.117 174.000 176.000 0.196 0.000 1.032 286 Q CA -1.899 53.966 55.803 0.103 0.000 0.798 286 Q CB 1.778 30.576 28.738 0.100 0.000 1.210 286 Q HN -0.039 nan 8.270 nan 0.000 0.491 287 P HA -0.153 nan 4.420 nan 0.000 0.215 287 P C -0.245 177.085 177.300 0.050 0.000 1.153 287 P CA 1.328 64.494 63.100 0.111 0.000 0.853 287 P CB 0.390 32.120 31.700 0.049 0.000 0.788 288 K N 0.960 121.385 120.400 0.041 0.000 2.284 288 K HA 0.184 4.495 4.320 -0.015 0.000 0.287 288 K C 0.235 176.859 176.600 0.040 0.000 1.081 288 K CA -0.196 56.074 56.287 -0.028 0.000 0.910 288 K CB 0.081 32.581 32.500 0.001 0.000 1.088 288 K HN 0.416 nan 8.250 nan 0.000 0.478 289 H N -0.727 118.349 119.070 0.010 0.000 3.042 289 H HA 0.257 4.804 4.556 -0.015 0.000 0.346 289 H C -0.981 174.353 175.328 0.010 0.000 1.294 289 H CA -1.021 55.032 56.048 0.008 0.000 1.141 289 H CB 0.967 30.732 29.762 0.005 0.000 1.872 289 H HN 0.506 nan 8.280 nan 0.000 0.541 290 S N 1.468 117.278 115.700 0.184 0.000 2.632 290 S HA 0.361 4.822 4.470 -0.015 0.000 0.267 290 S C -0.156 174.568 174.600 0.205 0.000 1.276 290 S CA -0.764 57.516 58.200 0.133 0.000 0.998 290 S CB 1.804 65.065 63.200 0.103 0.000 0.953 290 S HN 0.627 nan 8.310 nan 0.000 0.547 291 Q N -0.092 119.794 119.800 0.144 0.000 2.496 291 Q HA 0.543 4.874 4.340 -0.015 0.000 0.286 291 Q C -2.896 173.181 176.000 0.129 0.000 1.103 291 Q CA -2.328 53.557 55.803 0.137 0.000 0.813 291 Q CB 1.072 29.878 28.738 0.113 0.000 1.444 291 Q HN 0.413 nan 8.270 nan 0.000 0.443 292 P HA 0.023 nan 4.420 nan 0.000 0.267 292 P C -1.800 175.627 177.300 0.213 0.000 1.200 292 P CA -0.580 62.638 63.100 0.195 0.000 0.772 292 P CB 0.179 31.991 31.700 0.187 0.000 0.855 293 P HA -0.006 nan 4.420 nan 0.000 0.255 293 P C 0.822 178.275 177.300 0.256 0.000 1.248 293 P CA 0.506 63.722 63.100 0.192 0.000 0.807 293 P CB 0.103 31.823 31.700 0.034 0.000 1.150 294 V N -2.704 117.325 119.914 0.191 0.000 3.506 294 V HA 0.105 4.216 4.120 -0.015 0.000 0.263 294 V C 1.124 177.364 176.094 0.244 0.000 1.203 294 V CA 0.324 62.727 62.300 0.173 0.000 1.133 294 V CB -1.144 30.739 31.823 0.100 0.000 0.802 294 V HN 0.114 nan 8.190 nan 0.000 0.459 295 S N 0.280 116.106 115.700 0.212 0.000 2.608 295 S HA 0.275 4.736 4.470 -0.015 0.000 0.261 295 S C 0.930 175.587 174.600 0.096 0.000 1.314 295 S CA -0.092 58.224 58.200 0.193 0.000 0.992 295 S CB 1.285 64.547 63.200 0.103 0.000 0.935 295 S HN 0.219 nan 8.310 nan 0.000 0.564 296 L N 0.970 122.095 121.223 -0.164 0.000 2.046 296 L HA 0.058 4.390 4.340 -0.015 0.000 0.208 296 L C 2.184 178.883 176.870 -0.286 0.000 1.077 296 L CA 1.381 55.910 54.840 -0.517 0.000 0.747 296 L CB -1.221 40.426 42.059 -0.686 0.000 0.896 296 L HN 0.876 nan 8.230 nan 0.000 0.432 297 I N -0.975 119.471 120.570 -0.207 0.000 2.226 297 I HA -0.228 3.933 4.170 -0.015 0.000 0.245 297 I C 2.413 178.511 176.117 -0.031 0.000 1.100 297 I CA 1.199 62.404 61.300 -0.160 0.000 1.374 297 I CB -0.887 37.036 38.000 -0.129 0.000 1.057 297 I HN 0.384 nan 8.210 nan 0.000 0.413 298 G N 0.241 109.066 108.800 0.043 0.000 2.442 298 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.219 298 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.219 298 G C 1.535 176.581 174.900 0.243 0.000 1.141 298 G CA 0.476 45.672 45.100 0.161 0.000 0.763 298 G HN 0.311 nan 8.290 nan 0.000 0.554 299 Q N -0.193 119.729 119.800 0.204 0.000 2.079 299 Q HA 0.016 4.347 4.340 -0.015 0.000 0.200 299 Q C 2.651 178.789 176.000 0.231 0.000 0.974 299 Q CA 0.547 56.505 55.803 0.258 0.000 0.840 299 Q CB -0.728 28.071 28.738 0.102 0.000 0.898 299 Q HN 0.388 nan 8.270 nan 0.000 0.430 300 L N 0.334 121.624 121.223 0.112 0.000 2.079 300 L HA -0.122 4.210 4.340 -0.015 0.000 0.210 300 L C 2.152 179.123 176.870 0.169 0.000 1.081 300 L CA 1.484 56.390 54.840 0.110 0.000 0.752 300 L CB -0.764 41.285 42.059 -0.016 0.000 0.896 300 L HN 0.210 nan 8.230 nan 0.000 0.433 301 M N -2.885 116.813 119.600 0.163 0.000 2.229 301 M HA -0.213 4.258 4.480 -0.015 0.000 0.264 301 M C 2.228 178.634 176.300 0.175 0.000 1.063 301 M CA 1.227 56.635 55.300 0.180 0.000 1.114 301 M CB -1.334 31.303 32.600 0.061 0.000 1.387 301 M HN 0.309 nan 8.290 nan 0.000 0.420 302 W N 0.561 122.010 121.300 0.249 0.000 2.388 302 W HA -0.121 4.530 4.660 -0.015 0.000 0.294 302 W C 2.759 179.372 176.519 0.157 0.000 1.212 302 W CA 1.025 58.437 57.345 0.111 0.000 1.271 302 W CB -0.378 29.052 29.460 -0.050 0.000 1.126 302 W HN 0.227 nan 8.180 nan 0.000 0.535 303 R N 0.891 121.651 120.500 0.434 0.000 2.083 303 R HA -0.188 4.143 4.340 -0.015 0.000 0.237 303 R C 1.973 178.505 176.300 0.387 0.000 1.137 303 R CA 1.841 58.194 56.100 0.422 0.000 0.951 303 R CB -0.339 30.140 30.300 0.298 0.000 0.851 303 R HN 0.050 nan 8.270 nan 0.000 0.434 304 E N 0.098 120.452 120.200 0.256 0.000 2.077 304 E HA -0.221 4.120 4.350 -0.015 0.000 0.193 304 E C 1.733 178.288 176.600 -0.076 0.000 0.989 304 E CA 1.141 57.683 56.400 0.237 0.000 0.800 304 E CB -0.411 29.561 29.700 0.453 0.000 0.746 304 E HN 0.379 nan 8.360 nan 0.000 0.452 305 F N 0.836 120.392 119.950 -0.656 0.000 2.102 305 F HA -0.263 4.255 4.527 -0.015 0.000 0.298 305 F C 2.093 177.553 175.800 -0.566 0.000 1.105 305 F CA 1.416 58.669 58.000 -1.245 0.000 1.239 305 F CB -0.415 37.955 39.000 -1.049 0.000 0.991 305 F HN -0.067 nan 8.300 nan 0.000 0.474 306 Y N -1.184 119.010 120.300 -0.176 0.000 2.263 306 Y HA -0.170 4.371 4.550 -0.015 0.000 0.292 306 Y C 2.312 178.018 175.900 -0.323 0.000 1.130 306 Y CA 1.531 59.472 58.100 -0.265 0.000 1.179 306 Y CB -1.300 37.175 38.460 0.024 0.000 0.998 306 Y HN 0.110 nan 8.280 nan 0.000 0.532 307 Y N -0.184 120.113 120.300 -0.004 0.000 2.274 307 Y HA -0.260 4.281 4.550 -0.015 0.000 0.290 307 Y C 2.517 178.369 175.900 -0.078 0.000 1.145 307 Y CA 2.013 60.121 58.100 0.013 0.000 1.203 307 Y CB -0.622 37.904 38.460 0.110 0.000 0.984 307 Y HN 0.044 nan 8.280 nan 0.000 0.533 308 T N -0.719 113.813 114.554 -0.038 0.000 2.770 308 T HA -0.145 4.196 4.350 -0.015 0.000 0.263 308 T C 2.134 176.727 174.700 -0.179 0.000 1.039 308 T CA 1.635 63.705 62.100 -0.050 0.000 1.142 308 T CB -0.733 68.163 68.868 0.047 0.000 0.868 308 T HN 0.303 nan 8.240 nan 0.000 0.435 309 V N 1.176 120.818 119.914 -0.453 0.000 2.407 309 V HA -0.020 4.091 4.120 -0.015 0.000 0.248 309 V C 2.716 178.556 176.094 -0.423 0.000 1.055 309 V CA 1.445 63.497 62.300 -0.413 0.000 1.049 309 V CB -1.649 29.736 31.823 -0.731 0.000 0.662 309 V HN 0.424 nan 8.190 nan 0.000 0.455 310 A N 0.871 123.176 122.820 -0.859 0.000 1.933 310 A HA 0.090 4.401 4.320 -0.015 0.000 0.218 310 A C 2.459 179.979 177.584 -0.106 0.000 1.175 310 A CA 2.151 53.594 52.037 -0.990 0.000 0.628 310 A CB -1.029 17.404 19.000 -0.946 0.000 0.814 310 A HN 0.935 nan 8.150 nan 0.000 0.444 311 A N -0.499 122.316 122.820 -0.008 0.000 2.070 311 A HA 0.243 4.554 4.320 -0.015 0.000 0.220 311 A C 2.141 179.797 177.584 0.120 0.000 1.159 311 A CA 1.686 53.791 52.037 0.113 0.000 0.656 311 A CB -0.591 18.485 19.000 0.127 0.000 0.800 311 A HN 1.067 nan 8.150 nan 0.000 0.453 312 A N -1.268 121.625 122.820 0.121 0.000 2.275 312 A HA 0.377 4.689 4.320 -0.015 0.000 0.212 312 A C 0.560 178.243 177.584 0.165 0.000 1.201 312 A CA 0.751 52.874 52.037 0.144 0.000 0.843 312 A CB 0.004 19.104 19.000 0.167 0.000 0.873 312 A HN 0.317 nan 8.150 nan 0.000 0.492 313 E N -0.076 120.259 120.200 0.226 0.000 2.528 313 E HA 0.280 4.621 4.350 -0.015 0.000 0.277 313 E C -2.315 174.527 176.600 0.403 0.000 0.980 313 E CA -1.886 54.680 56.400 0.278 0.000 0.796 313 E CB 1.368 31.286 29.700 0.363 0.000 1.427 313 E HN 0.029 nan 8.360 nan 0.000 0.394 314 P HA -0.119 nan 4.420 nan 0.000 0.219 314 P C 0.060 177.629 177.300 0.448 0.000 1.146 314 P CA 0.787 64.093 63.100 0.343 0.000 0.808 314 P CB 0.352 32.163 31.700 0.184 0.000 0.779 315 N N -0.878 118.040 118.700 0.365 0.000 2.346 315 N HA 0.023 4.754 4.740 -0.015 0.000 0.225 315 N C 0.959 176.704 175.510 0.392 0.000 1.144 315 N CA -0.210 53.041 53.050 0.336 0.000 0.837 315 N CB -0.740 37.872 38.487 0.208 0.000 1.069 315 N HN 0.081 nan 8.380 nan 0.000 0.487 316 F N 2.532 122.657 119.950 0.293 0.000 2.250 316 F HA -0.168 4.350 4.527 -0.015 0.000 0.301 316 F C 1.459 177.293 175.800 0.057 0.000 1.077 316 F CA 1.170 59.240 58.000 0.116 0.000 1.348 316 F CB 0.180 39.099 39.000 -0.137 0.000 1.040 316 F HN 0.088 nan 8.300 nan 0.000 0.509 317 D N 0.075 120.543 120.400 0.112 0.000 2.336 317 D HA 0.042 4.673 4.640 -0.015 0.000 0.228 317 D C 0.113 176.495 176.300 0.136 0.000 1.120 317 D CA -0.179 53.867 54.000 0.076 0.000 0.839 317 D CB -0.471 40.369 40.800 0.066 0.000 0.932 317 D HN 0.445 nan 8.370 nan 0.000 0.509 318 R N -2.081 118.539 120.500 0.199 0.000 2.799 318 R HA 0.491 4.822 4.340 -0.015 0.000 0.270 318 R C 0.470 176.876 176.300 0.177 0.000 1.010 318 R CA -0.993 55.087 56.100 -0.034 0.000 0.916 318 R CB 1.062 31.331 30.300 -0.051 0.000 1.228 318 R HN -0.101 nan 8.270 nan 0.000 0.469 319 M N 0.719 120.334 119.600 0.025 0.000 2.134 319 M HA 0.168 4.639 4.480 -0.015 0.000 0.262 319 M C 0.049 176.430 176.300 0.135 0.000 1.076 319 M CA 1.145 56.585 55.300 0.233 0.000 1.143 319 M CB 0.250 32.949 32.600 0.165 0.000 1.346 319 M HN 0.536 nan 8.290 nan 0.000 0.421 320 L N 1.271 122.527 121.223 0.054 0.000 2.455 320 L HA 0.127 4.458 4.340 -0.015 0.000 0.272 320 L C 1.082 177.985 176.870 0.055 0.000 1.174 320 L CA 0.531 55.396 54.840 0.041 0.000 0.869 320 L CB 0.354 42.420 42.059 0.012 0.000 1.130 320 L HN 0.769 nan 8.230 nan 0.000 0.474 321 G N 2.244 111.073 108.800 0.048 0.000 2.155 321 G HA2 -0.300 3.651 3.960 -0.015 0.000 0.257 321 G HA3 -0.300 3.651 3.960 -0.015 0.000 0.257 321 G C 0.149 175.085 174.900 0.061 0.000 0.983 321 G CA 0.172 45.300 45.100 0.047 0.000 0.676 321 G HN 0.681 nan 8.290 nan 0.000 0.528 322 N N 0.188 118.933 118.700 0.075 0.000 2.437 322 N HA 0.412 5.143 4.740 -0.015 0.000 0.259 322 N C 1.328 176.841 175.510 0.005 0.000 0.983 322 N CA 0.222 53.326 53.050 0.090 0.000 0.937 322 N CB 1.640 40.227 38.487 0.167 0.000 1.122 322 N HN 0.187 nan 8.380 nan 0.000 0.499 323 V N 5.303 125.141 119.914 -0.126 0.000 2.392 323 V HA -0.234 3.877 4.120 -0.015 0.000 0.249 323 V C 0.842 176.807 176.094 -0.215 0.000 1.059 323 V CA 1.837 63.994 62.300 -0.237 0.000 1.051 323 V CB -0.619 30.983 31.823 -0.369 0.000 0.658 323 V HN 0.685 nan 8.190 nan 0.000 0.455 324 Y N -1.192 119.152 120.300 0.073 0.000 2.519 324 Y HA 0.233 4.774 4.550 -0.015 0.000 0.287 324 Y C 1.532 177.363 175.900 -0.115 0.000 1.128 324 Y CA 0.040 58.129 58.100 -0.018 0.000 1.282 324 Y CB -0.867 37.589 38.460 -0.007 0.000 1.027 324 Y HN 0.283 nan 8.280 nan 0.000 0.551 325 C N 2.039 121.378 119.300 0.066 0.000 2.347 325 C HA 0.467 4.918 4.460 -0.015 0.000 0.353 325 C C 0.562 175.562 174.990 0.016 0.000 1.273 325 C CA -1.458 57.573 59.018 0.022 0.000 1.861 325 C CB -1.264 26.541 27.740 0.108 0.000 2.420 325 C HN 0.307 nan 8.230 nan 0.000 0.542 326 M N 5.549 125.136 119.600 -0.021 0.000 2.260 326 M HA 0.134 4.605 4.480 -0.015 0.000 0.348 326 M C 0.244 176.552 176.300 0.014 0.000 1.342 326 M CA 0.968 56.233 55.300 -0.059 0.000 1.040 326 M CB 0.380 32.909 32.600 -0.118 0.000 1.810 326 M HN 0.601 nan 8.290 nan 0.000 0.453 327 Q N 6.116 125.903 119.800 -0.022 0.000 2.323 327 Q HA 0.404 4.735 4.340 -0.015 0.000 0.257 327 Q C -0.973 174.970 176.000 -0.095 0.000 1.022 327 Q CA 0.348 56.140 55.803 -0.018 0.000 0.919 327 Q CB 0.118 28.843 28.738 -0.022 0.000 1.220 327 Q HN 0.679 nan 8.270 nan 0.000 0.427 328 I N 4.715 125.163 120.570 -0.204 0.000 2.498 328 I HA 0.253 4.414 4.170 -0.015 0.000 0.290 328 I C -2.113 173.600 176.117 -0.674 0.000 1.032 328 I CA -2.317 58.675 61.300 -0.514 0.000 1.073 328 I CB 2.668 40.112 38.000 -0.926 0.000 1.251 328 I HN 0.252 nan 8.210 nan 0.000 0.426 329 P HA 0.069 nan 4.420 nan 0.000 0.230 329 P C -0.874 176.378 177.300 -0.080 0.000 1.791 329 P CA -0.207 62.804 63.100 -0.148 0.000 1.020 329 P CB -0.575 31.133 31.700 0.013 0.000 1.977 330 W N 1.151 122.361 121.300 -0.149 0.000 2.160 330 W HA 0.131 4.782 4.660 -0.014 0.000 0.352 330 W C 0.963 177.428 176.519 -0.090 0.000 1.288 330 W CA -0.283 56.842 57.345 -0.366 0.000 1.279 330 W CB 0.194 29.398 29.460 -0.427 0.000 1.181 330 W HN 0.221 nan 8.180 nan 0.000 0.593 331 Q N 0.952 120.909 119.800 0.261 0.000 2.351 331 Q HA 0.213 4.544 4.340 -0.015 0.000 0.273 331 Q C -0.528 175.413 176.000 -0.099 0.000 1.077 331 Q CA -1.124 54.737 55.803 0.097 0.000 0.843 331 Q CB 1.806 30.636 28.738 0.154 0.000 1.367 331 Q HN 0.284 nan 8.270 nan 0.000 0.449 332 E N 2.206 122.259 120.200 -0.244 0.000 2.180 332 E HA 0.138 4.479 4.350 -0.015 0.000 0.283 332 E C -0.734 175.618 176.600 -0.414 0.000 1.061 332 E CA 0.098 56.357 56.400 -0.235 0.000 0.861 332 E CB 0.512 30.113 29.700 -0.165 0.000 1.056 332 E HN 0.447 nan 8.360 nan 0.000 0.407 333 H N 3.321 122.384 119.070 -0.011 0.000 2.651 333 H HA 0.176 4.723 4.556 -0.015 0.000 0.252 333 H C -1.899 173.413 175.328 -0.027 0.000 1.365 333 H CA -1.683 54.344 56.048 -0.035 0.000 1.539 333 H CB 1.097 30.871 29.762 0.020 0.000 1.621 333 H HN 0.237 nan 8.280 nan 0.000 0.526 334 P HA -0.141 nan 4.420 nan 0.000 0.215 334 P C 1.172 178.519 177.300 0.079 0.000 1.157 334 P CA 1.134 64.258 63.100 0.040 0.000 0.868 334 P CB 0.666 32.371 31.700 0.009 0.000 0.788 335 D N -1.730 118.702 120.400 0.053 0.000 2.117 335 D HA -0.162 4.469 4.640 -0.015 0.000 0.197 335 D C 1.953 178.386 176.300 0.222 0.000 0.987 335 D CA 1.245 55.302 54.000 0.094 0.000 0.829 335 D CB -0.960 39.863 40.800 0.039 0.000 0.961 335 D HN 0.412 nan 8.370 nan 0.000 0.460 336 H N -0.475 118.682 119.070 0.145 0.000 2.353 336 H HA -0.068 4.479 4.556 -0.015 0.000 0.300 336 H C 2.063 177.513 175.328 0.204 0.000 1.090 336 H CA 0.312 56.460 56.048 0.165 0.000 1.327 336 H CB 0.123 29.953 29.762 0.113 0.000 1.383 336 H HN 0.021 nan 8.280 nan 0.000 0.508 337 L N 1.427 122.818 121.223 0.281 0.000 2.046 337 L HA -0.164 4.167 4.340 -0.015 0.000 0.208 337 L C 2.293 179.328 176.870 0.275 0.000 1.077 337 L CA 1.773 56.742 54.840 0.215 0.000 0.747 337 L CB -0.377 41.736 42.059 0.088 0.000 0.896 337 L HN 0.149 nan 8.230 nan 0.000 0.432 338 E N -0.150 120.189 120.200 0.231 0.000 2.077 338 E HA -0.173 4.168 4.350 -0.015 0.000 0.193 338 E C 2.090 178.861 176.600 0.285 0.000 0.989 338 E CA 1.554 58.101 56.400 0.245 0.000 0.800 338 E CB -0.364 29.456 29.700 0.200 0.000 0.746 338 E HN 0.538 nan 8.360 nan 0.000 0.452 339 A N -0.089 122.895 122.820 0.274 0.000 1.902 339 A HA -0.144 4.167 4.320 -0.015 0.000 0.217 339 A C 2.142 179.876 177.584 0.250 0.000 1.181 339 A CA 1.471 53.652 52.037 0.240 0.000 0.623 339 A CB -1.288 17.851 19.000 0.232 0.000 0.818 339 A HN 0.648 nan 8.150 nan 0.000 0.443 340 W N 1.102 122.478 121.300 0.127 0.000 2.355 340 W HA -0.150 4.502 4.660 -0.014 0.000 0.309 340 W C 2.175 178.717 176.519 0.039 0.000 1.206 340 W CA 2.461 59.866 57.345 0.099 0.000 1.284 340 W CB -0.540 29.011 29.460 0.151 0.000 1.145 340 W HN 0.257 nan 8.180 nan 0.000 0.502 341 T N -0.370 114.324 114.554 0.234 0.000 2.699 341 T HA -0.257 4.084 4.350 -0.015 0.000 0.268 341 T C 1.118 175.575 174.700 -0.405 0.000 1.036 341 T CA 1.761 63.789 62.100 -0.119 0.000 1.147 341 T CB -0.486 68.338 68.868 -0.073 0.000 0.862 341 T HN 0.258 nan 8.240 nan 0.000 0.446 342 H N -0.260 118.787 119.070 -0.038 0.000 2.520 342 H HA 0.367 4.913 4.556 -0.015 0.000 0.284 342 H C 1.574 176.852 175.328 -0.082 0.000 1.037 342 H CA 0.300 56.316 56.048 -0.053 0.000 1.168 342 H CB -0.041 29.718 29.762 -0.006 0.000 1.497 342 H HN 0.481 nan 8.280 nan 0.000 0.547 343 G N 2.039 110.789 108.800 -0.085 0.000 2.314 343 G HA2 -0.323 3.629 3.960 -0.015 0.000 0.292 343 G HA3 -0.323 3.629 3.960 -0.015 0.000 0.292 343 G C 0.541 175.439 174.900 -0.005 0.000 1.059 343 G CA 0.001 45.044 45.100 -0.094 0.000 0.982 343 G HN 0.433 nan 8.290 nan 0.000 0.505 344 R N -0.391 120.118 120.500 0.015 0.000 2.727 344 R HA 0.195 4.526 4.340 -0.015 0.000 0.410 344 R C 2.030 178.322 176.300 -0.015 0.000 1.101 344 R CA 0.472 56.556 56.100 -0.026 0.000 1.045 344 R CB 0.137 30.437 30.300 0.000 0.000 1.380 344 R HN 0.444 nan 8.270 nan 0.000 0.587 345 T N -3.287 111.289 114.554 0.038 0.000 3.035 345 T HA 0.029 4.370 4.350 -0.015 0.000 0.268 345 T C 1.560 176.334 174.700 0.123 0.000 1.109 345 T CA 1.143 63.325 62.100 0.137 0.000 1.119 345 T CB 0.274 69.240 68.868 0.164 0.000 0.900 345 T HN 0.425 nan 8.240 nan 0.000 0.503 346 G N 0.164 108.953 108.800 -0.019 0.000 2.176 346 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.253 346 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.253 346 G C -0.145 174.895 174.900 0.232 0.000 0.979 346 G CA 0.045 45.121 45.100 -0.040 0.000 0.641 346 G HN 0.632 nan 8.290 nan 0.000 0.530 347 Y N 0.494 120.963 120.300 0.281 0.000 2.385 347 Y HA 0.446 4.987 4.550 -0.015 0.000 0.341 347 Y C -1.114 174.956 175.900 0.284 0.000 0.965 347 Y CA -1.900 56.411 58.100 0.352 0.000 1.180 347 Y CB 1.875 40.432 38.460 0.162 0.000 1.139 347 Y HN -0.030 nan 8.280 nan 0.000 0.502 348 P HA -0.214 nan 4.420 nan 0.000 0.217 348 P C 1.608 179.020 177.300 0.186 0.000 1.150 348 P CA 1.228 64.426 63.100 0.163 0.000 0.832 348 P CB 0.103 31.737 31.700 -0.110 0.000 0.787 349 F N 0.500 120.519 119.950 0.116 0.000 2.075 349 F HA -0.179 4.338 4.527 -0.016 0.000 0.297 349 F C 1.948 177.819 175.800 0.118 0.000 1.113 349 F CA 1.372 59.466 58.000 0.156 0.000 1.218 349 F CB -0.912 38.263 39.000 0.293 0.000 0.984 349 F HN -0.251 nan 8.300 nan 0.000 0.472 350 I N 0.650 121.215 120.570 -0.009 0.000 2.163 350 I HA -0.296 3.865 4.170 -0.015 0.000 0.243 350 I C 2.092 178.077 176.117 -0.219 0.000 1.085 350 I CA 1.571 62.719 61.300 -0.253 0.000 1.347 350 I CB -1.554 36.202 38.000 -0.406 0.000 1.044 350 I HN 0.154 nan 8.210 nan 0.000 0.408 351 D N 1.046 121.404 120.400 -0.070 0.000 2.117 351 D HA -0.101 4.530 4.640 -0.015 0.000 0.197 351 D C 2.303 178.558 176.300 -0.075 0.000 0.987 351 D CA 1.578 55.552 54.000 -0.044 0.000 0.829 351 D CB -0.141 40.733 40.800 0.122 0.000 0.961 351 D HN 0.304 nan 8.370 nan 0.000 0.460 352 A N 0.810 123.604 122.820 -0.044 0.000 1.883 352 A HA -0.179 4.132 4.320 -0.015 0.000 0.217 352 A C 2.389 179.842 177.584 -0.219 0.000 1.186 352 A CA 1.162 53.149 52.037 -0.083 0.000 0.624 352 A CB -0.811 18.192 19.000 0.006 0.000 0.822 352 A HN 0.210 nan 8.150 nan 0.000 0.444 353 I N -0.754 119.721 120.570 -0.159 0.000 2.179 353 I HA -0.281 3.880 4.170 -0.015 0.000 0.242 353 I C 2.581 178.516 176.117 -0.304 0.000 1.088 353 I CA 1.286 62.454 61.300 -0.220 0.000 1.357 353 I CB -0.345 37.455 38.000 -0.335 0.000 1.051 353 I HN 0.253 nan 8.210 nan 0.000 0.409 354 M N 0.137 119.544 119.600 -0.321 0.000 2.213 354 M HA -0.155 4.316 4.480 -0.015 0.000 0.263 354 M C 2.359 178.498 176.300 -0.270 0.000 1.062 354 M CA 1.661 56.744 55.300 -0.362 0.000 1.105 354 M CB -1.228 31.082 32.600 -0.485 0.000 1.385 354 M HN 0.217 nan 8.290 nan 0.000 0.417 355 R N -0.204 120.166 120.500 -0.217 0.000 2.075 355 R HA -0.159 4.172 4.340 -0.015 0.000 0.232 355 R C 2.261 178.440 176.300 -0.202 0.000 1.126 355 R CA 1.420 57.436 56.100 -0.139 0.000 0.963 355 R CB -0.431 29.847 30.300 -0.037 0.000 0.858 355 R HN 0.507 nan 8.270 nan 0.000 0.435 356 Q N 0.899 120.409 119.800 -0.484 0.000 2.084 356 Q HA -0.181 4.150 4.340 -0.015 0.000 0.202 356 Q C 2.106 177.954 176.000 -0.253 0.000 0.978 356 Q CA 1.293 56.724 55.803 -0.621 0.000 0.844 356 Q CB -0.026 28.091 28.738 -1.035 0.000 0.898 356 Q HN 0.217 nan 8.270 nan 0.000 0.426 357 L N 0.983 122.050 121.223 -0.260 0.000 2.017 357 L HA -0.172 4.159 4.340 -0.015 0.000 0.208 357 L C 2.499 179.288 176.870 -0.134 0.000 1.073 357 L CA 2.116 56.823 54.840 -0.222 0.000 0.745 357 L CB -0.643 41.217 42.059 -0.332 0.000 0.894 357 L HN 0.175 nan 8.230 nan 0.000 0.432 358 R N -1.018 119.407 120.500 -0.125 0.000 2.081 358 R HA -0.176 4.155 4.340 -0.015 0.000 0.235 358 R C 2.295 178.594 176.300 -0.001 0.000 1.131 358 R CA 1.893 57.958 56.100 -0.058 0.000 0.960 358 R CB -0.227 30.044 30.300 -0.049 0.000 0.856 358 R HN 0.576 nan 8.270 nan 0.000 0.436 359 Q N -0.334 119.471 119.800 0.008 0.000 2.079 359 Q HA -0.153 4.178 4.340 -0.015 0.000 0.200 359 Q C 1.450 177.500 176.000 0.084 0.000 0.974 359 Q CA 1.881 57.719 55.803 0.058 0.000 0.840 359 Q CB 0.195 28.990 28.738 0.096 0.000 0.898 359 Q HN 0.512 nan 8.270 nan 0.000 0.430 360 E N -1.739 118.519 120.200 0.097 0.000 2.465 360 E HA 0.151 4.492 4.350 -0.015 0.000 0.209 360 E C 0.783 177.527 176.600 0.238 0.000 0.951 360 E CA 0.366 56.871 56.400 0.174 0.000 0.997 360 E CB 1.058 30.896 29.700 0.229 0.000 1.025 360 E HN 0.411 nan 8.360 nan 0.000 0.500 361 G N 1.393 110.277 108.800 0.141 0.000 2.159 361 G HA2 -0.279 3.672 3.960 -0.015 0.000 0.256 361 G HA3 -0.279 3.672 3.960 -0.015 0.000 0.256 361 G C -0.514 174.485 174.900 0.165 0.000 0.977 361 G CA 0.524 45.695 45.100 0.118 0.000 0.652 361 G HN 0.283 nan 8.290 nan 0.000 0.531 362 W N 0.660 121.961 121.300 0.002 0.000 3.274 362 W HA 0.659 5.310 4.660 -0.014 0.000 0.327 362 W C -0.614 175.874 176.519 -0.052 0.000 1.172 362 W CA -1.037 56.262 57.345 -0.077 0.000 1.217 362 W CB 0.953 30.316 29.460 -0.161 0.000 1.376 362 W HN 0.508 nan 8.180 nan 0.000 0.507 363 I N 1.966 121.957 120.570 -0.964 0.000 2.865 363 I HA 0.425 4.586 4.170 -0.015 0.000 0.302 363 I C -0.241 174.893 176.117 -1.639 0.000 1.140 363 I CA -1.303 59.418 61.300 -0.966 0.000 1.021 363 I CB 1.984 39.660 38.000 -0.540 0.000 1.233 363 I HN 0.489 nan 8.210 nan 0.000 0.427 364 H N 2.902 121.241 119.070 -1.218 0.000 2.871 364 H HA 0.002 4.549 4.556 -0.015 0.000 0.355 364 H C 0.696 175.764 175.328 -0.434 0.000 1.092 364 H CA 0.926 56.522 56.048 -0.753 0.000 1.420 364 H CB 0.907 30.544 29.762 -0.207 0.000 1.400 364 H HN 0.934 nan 8.280 nan 0.000 0.604 365 H N 3.911 122.440 119.070 -0.902 0.000 2.289 365 H HA -0.188 4.359 4.556 -0.015 0.000 0.294 365 H C 1.986 177.132 175.328 -0.304 0.000 1.095 365 H CA 2.665 58.379 56.048 -0.557 0.000 1.256 365 H CB -0.059 29.369 29.762 -0.557 0.000 1.359 365 H HN 0.624 nan 8.280 nan 0.000 0.487 366 L N -0.540 120.564 121.223 -0.199 0.000 2.291 366 L HA -0.023 4.308 4.340 -0.015 0.000 0.214 366 L C 2.799 179.667 176.870 -0.004 0.000 1.120 366 L CA 0.648 55.404 54.840 -0.141 0.000 0.799 366 L CB -0.507 41.661 42.059 0.182 0.000 0.925 366 L HN 0.436 nan 8.230 nan 0.000 0.446 367 A N 0.504 123.319 122.820 -0.009 0.000 1.898 367 A HA -0.178 4.133 4.320 -0.015 0.000 0.216 367 A C 2.389 179.854 177.584 -0.198 0.000 1.181 367 A CA 1.222 53.172 52.037 -0.144 0.000 0.620 367 A CB -0.354 18.506 19.000 -0.233 0.000 0.819 367 A HN 0.317 nan 8.150 nan 0.000 0.442 368 R N -1.109 119.251 120.500 -0.233 0.000 2.081 368 R HA -0.124 4.207 4.340 -0.015 0.000 0.235 368 R C 2.134 178.268 176.300 -0.277 0.000 1.131 368 R CA 1.466 57.467 56.100 -0.166 0.000 0.960 368 R CB -0.654 29.538 30.300 -0.180 0.000 0.856 368 R HN 0.709 nan 8.270 nan 0.000 0.436 369 H N 0.197 118.922 119.070 -0.575 0.000 2.319 369 H HA -0.145 4.402 4.556 -0.015 0.000 0.297 369 H C 2.214 177.128 175.328 -0.690 0.000 1.097 369 H CA 1.396 56.996 56.048 -0.746 0.000 1.285 369 H CB -0.018 29.133 29.762 -1.017 0.000 1.368 369 H HN 0.333 nan 8.280 nan 0.000 0.495 370 A N 0.907 123.488 122.820 -0.399 0.000 1.883 370 A HA -0.169 4.142 4.320 -0.015 0.000 0.217 370 A C 2.718 180.287 177.584 -0.025 0.000 1.186 370 A CA 2.321 54.234 52.037 -0.207 0.000 0.624 370 A CB -0.964 18.076 19.000 0.067 0.000 0.822 370 A HN 0.356 nan 8.150 nan 0.000 0.444 371 V N -3.028 116.885 119.914 -0.001 0.000 2.719 371 V HA 0.163 4.274 4.120 -0.015 0.000 0.252 371 V C 2.410 178.745 176.094 0.402 0.000 1.065 371 V CA 1.549 64.015 62.300 0.277 0.000 1.086 371 V CB -1.074 30.890 31.823 0.236 0.000 0.700 371 V HN 0.492 nan 8.190 nan 0.000 0.467 372 A N -0.453 122.360 122.820 -0.013 0.000 1.898 372 A HA -0.147 4.164 4.320 -0.015 0.000 0.214 372 A C 2.395 179.923 177.584 -0.094 0.000 1.183 372 A CA 1.579 53.437 52.037 -0.298 0.000 0.622 372 A CB -1.211 17.112 19.000 -1.128 0.000 0.824 372 A HN 0.649 nan 8.150 nan 0.000 0.444 373 C N -1.379 117.871 119.300 -0.083 0.000 2.432 373 C HA -0.127 4.324 4.460 -0.015 0.000 0.277 373 C C 2.422 177.495 174.990 0.137 0.000 1.249 373 C CA 1.303 60.355 59.018 0.057 0.000 1.725 373 C CB -1.560 26.277 27.740 0.161 0.000 2.028 373 C HN 0.640 nan 8.230 nan 0.000 0.477 374 F N 1.001 120.978 119.950 0.046 0.000 2.095 374 F HA -0.136 4.383 4.527 -0.014 0.000 0.298 374 F C 1.988 177.788 175.800 -0.000 0.000 1.104 374 F CA 2.121 60.158 58.000 0.061 0.000 1.232 374 F CB -0.549 38.511 39.000 0.099 0.000 0.987 374 F HN 0.256 nan 8.300 nan 0.000 0.475 375 L N 0.134 121.417 121.223 0.100 0.000 2.083 375 L HA -0.089 4.242 4.340 -0.015 0.000 0.209 375 L C 2.058 178.750 176.870 -0.296 0.000 1.083 375 L CA 2.261 56.896 54.840 -0.342 0.000 0.752 375 L CB -0.959 40.516 42.059 -0.974 0.000 0.899 375 L HN 0.479 nan 8.230 nan 0.000 0.433 376 T N -2.359 112.079 114.554 -0.194 0.000 2.757 376 T HA 0.062 4.403 4.350 -0.015 0.000 0.179 376 T C 1.681 176.434 174.700 0.087 0.000 0.705 376 T CA 0.212 62.139 62.100 -0.288 0.000 1.952 376 T CB -0.559 68.053 68.868 -0.427 0.000 2.670 376 T HN 0.374 nan 8.240 nan 0.000 0.404 377 R N 1.347 121.993 120.500 0.243 0.000 2.148 377 R HA 0.171 4.502 4.340 -0.015 0.000 0.227 377 R C 2.455 178.986 176.300 0.384 0.000 1.103 377 R CA 1.363 57.745 56.100 0.470 0.000 0.983 377 R CB -1.167 29.384 30.300 0.418 0.000 0.874 377 R HN 0.546 nan 8.270 nan 0.000 0.451 378 G N 0.676 109.614 108.800 0.230 0.000 2.414 378 G HA2 -0.202 3.749 3.960 -0.015 0.000 0.215 378 G HA3 -0.202 3.749 3.960 -0.015 0.000 0.215 378 G C 0.276 175.236 174.900 0.100 0.000 1.188 378 G CA 1.426 46.642 45.100 0.193 0.000 0.783 378 G HN 0.439 nan 8.290 nan 0.000 0.537 379 D N -1.314 119.027 120.400 -0.097 0.000 3.081 379 D HA 0.168 4.799 4.640 -0.015 0.000 0.243 379 D C 2.270 178.433 176.300 -0.229 0.000 1.388 379 D CA -0.328 53.484 54.000 -0.312 0.000 1.245 379 D CB -0.007 40.209 40.800 -0.974 0.000 1.319 379 D HN 0.111 nan 8.370 nan 0.000 0.377 380 L N -0.154 120.902 121.223 -0.277 0.000 2.395 380 L HA 0.087 4.418 4.340 -0.015 0.000 0.218 380 L C 0.401 177.377 176.870 0.176 0.000 1.130 380 L CA 0.171 54.946 54.840 -0.108 0.000 0.826 380 L CB 0.046 42.037 42.059 -0.113 0.000 0.941 380 L HN 0.412 nan 8.230 nan 0.000 0.451 381 W N 1.747 123.063 121.300 0.026 0.000 5.121 381 W HA -0.255 4.396 4.660 -0.015 0.000 0.372 381 W C -0.623 176.085 176.519 0.315 0.000 1.394 381 W CA 0.017 57.513 57.345 0.253 0.000 0.885 381 W CB -1.291 28.296 29.460 0.210 0.000 2.520 381 W HN 0.067 nan 8.180 nan 0.000 1.455 382 I N 1.407 121.966 120.570 -0.018 0.000 2.498 382 I HA 0.106 4.267 4.170 -0.015 0.000 0.301 382 I C 1.250 176.943 176.117 -0.708 0.000 0.984 382 I CA -0.380 60.791 61.300 -0.214 0.000 1.204 382 I CB 1.560 39.426 38.000 -0.224 0.000 1.362 382 I HN -0.074 nan 8.210 nan 0.000 0.471 383 S N 5.958 121.209 115.700 -0.749 0.000 2.552 383 S HA -0.040 4.421 4.470 -0.015 0.000 0.289 383 S C 1.310 175.202 174.600 -1.180 0.000 1.304 383 S CA -0.336 57.081 58.200 -1.304 0.000 1.063 383 S CB 0.331 63.028 63.200 -0.839 0.000 0.848 383 S HN 0.748 nan 8.310 nan 0.000 0.499 384 W N 4.513 125.064 121.300 -1.248 0.000 2.341 384 W HA -0.156 4.495 4.660 -0.015 0.000 0.283 384 W C 1.028 176.937 176.519 -1.018 0.000 1.215 384 W CA 1.232 58.007 57.345 -0.949 0.000 1.211 384 W CB -1.009 28.158 29.460 -0.488 0.000 1.131 384 W HN 0.809 nan 8.180 nan 0.000 0.552 385 E N 0.759 120.125 120.200 -1.390 0.000 2.160 385 E HA -0.201 4.140 4.350 -0.015 0.000 0.195 385 E C 2.047 178.163 176.600 -0.806 0.000 0.991 385 E CA 1.527 57.251 56.400 -1.127 0.000 0.810 385 E CB -0.166 28.904 29.700 -1.051 0.000 0.742 385 E HN 0.302 nan 8.360 nan 0.000 0.466 386 E N 0.085 119.821 120.200 -0.774 0.000 2.107 386 E HA -0.100 4.241 4.350 -0.015 0.000 0.191 386 E C 2.254 178.450 176.600 -0.673 0.000 0.982 386 E CA 0.974 57.020 56.400 -0.591 0.000 0.809 386 E CB -0.315 29.084 29.700 -0.501 0.000 0.756 386 E HN 0.343 nan 8.360 nan 0.000 0.459 387 G N 1.328 109.461 108.800 -1.112 0.000 2.408 387 G HA2 -0.322 3.629 3.960 -0.015 0.000 0.217 387 G HA3 -0.322 3.629 3.960 -0.015 0.000 0.217 387 G C 1.524 175.645 174.900 -1.298 0.000 1.150 387 G CA 0.806 45.050 45.100 -1.427 0.000 0.776 387 G HN 0.269 nan 8.290 nan 0.000 0.542 388 Q N 0.029 118.894 119.800 -1.559 0.000 2.084 388 Q HA -0.115 4.216 4.340 -0.015 0.000 0.202 388 Q C 2.557 178.373 176.000 -0.307 0.000 0.978 388 Q CA 1.415 56.671 55.803 -0.911 0.000 0.844 388 Q CB -0.171 28.172 28.738 -0.659 0.000 0.898 388 Q HN 0.509 nan 8.270 nan 0.000 0.426 389 R N -0.473 119.832 120.500 -0.326 0.000 2.081 389 R HA -0.126 4.205 4.340 -0.015 0.000 0.235 389 R C 2.140 178.409 176.300 -0.052 0.000 1.131 389 R CA 1.544 57.540 56.100 -0.173 0.000 0.960 389 R CB -0.125 30.045 30.300 -0.217 0.000 0.856 389 R HN 0.195 nan 8.270 nan 0.000 0.436 390 V N 0.554 120.476 119.914 0.014 0.000 2.307 390 V HA -0.213 3.898 4.120 -0.015 0.000 0.245 390 V C 2.101 178.375 176.094 0.300 0.000 1.045 390 V CA 1.564 63.962 62.300 0.163 0.000 1.024 390 V CB -0.611 31.410 31.823 0.331 0.000 0.651 390 V HN 0.227 nan 8.190 nan 0.000 0.449 391 F N 0.745 120.770 119.950 0.125 0.000 2.126 391 F HA -0.162 4.356 4.527 -0.014 0.000 0.299 391 F C 2.519 178.356 175.800 0.062 0.000 1.096 391 F CA 1.623 59.711 58.000 0.147 0.000 1.255 391 F CB -0.779 38.431 39.000 0.349 0.000 0.997 391 F HN 0.280 nan 8.300 nan 0.000 0.479 392 E N -0.074 120.262 120.200 0.227 0.000 2.085 392 E HA -0.287 4.054 4.350 -0.015 0.000 0.194 392 E C 2.268 178.901 176.600 0.055 0.000 0.994 392 E CA 1.393 57.864 56.400 0.118 0.000 0.801 392 E CB -0.224 29.522 29.700 0.076 0.000 0.743 392 E HN 0.524 nan 8.360 nan 0.000 0.453 393 Q N 0.136 119.955 119.800 0.032 0.000 2.046 393 Q HA -0.150 4.181 4.340 -0.015 0.000 0.200 393 Q C 2.287 178.290 176.000 0.004 0.000 0.975 393 Q CA 1.291 57.096 55.803 0.002 0.000 0.836 393 Q CB 0.045 28.776 28.738 -0.013 0.000 0.896 393 Q HN 0.375 nan 8.270 nan 0.000 0.428 394 L N 0.453 121.678 121.223 0.003 0.000 2.307 394 L HA 0.107 4.438 4.340 -0.015 0.000 0.211 394 L C 0.793 177.628 176.870 -0.058 0.000 1.099 394 L CA -0.093 54.727 54.840 -0.032 0.000 0.816 394 L CB 0.073 42.090 42.059 -0.069 0.000 0.952 394 L HN 0.155 nan 8.230 nan 0.000 0.455 395 L N 0.851 122.027 121.223 -0.079 0.000 2.360 395 L HA 0.048 4.379 4.340 -0.015 0.000 0.276 395 L C 1.268 178.091 176.870 -0.077 0.000 1.121 395 L CA -0.258 54.520 54.840 -0.103 0.000 0.845 395 L CB 1.275 43.260 42.059 -0.123 0.000 1.143 395 L HN 0.177 nan 8.230 nan 0.000 0.452 396 L N 2.110 123.291 121.223 -0.070 0.000 2.083 396 L HA -0.191 4.140 4.340 -0.015 0.000 0.209 396 L C 1.512 178.229 176.870 -0.254 0.000 1.083 396 L CA 1.304 56.054 54.840 -0.151 0.000 0.752 396 L CB -0.323 41.635 42.059 -0.169 0.000 0.899 396 L HN 0.814 nan 8.230 nan 0.000 0.433 397 D N -1.591 118.704 120.400 -0.174 0.000 2.319 397 D HA -0.094 4.537 4.640 -0.015 0.000 0.230 397 D C 0.985 177.217 176.300 -0.113 0.000 1.094 397 D CA -0.247 53.655 54.000 -0.164 0.000 0.856 397 D CB -0.292 40.481 40.800 -0.046 0.000 0.915 397 D HN 0.076 nan 8.370 nan 0.000 0.517 398 Q N 1.410 121.147 119.800 -0.105 0.000 2.320 398 Q HA -0.058 4.274 4.340 -0.015 0.000 0.311 398 Q C -0.899 175.094 176.000 -0.012 0.000 1.083 398 Q CA 0.971 56.762 55.803 -0.020 0.000 1.001 398 Q CB 0.302 29.034 28.738 -0.011 0.000 1.074 398 Q HN 0.377 nan 8.270 nan 0.000 0.379 399 D N 4.406 124.849 120.400 0.071 0.000 2.736 399 D HA 0.034 4.665 4.640 -0.015 0.000 0.243 399 D C 0.208 176.608 176.300 0.167 0.000 1.304 399 D CA -0.505 53.570 54.000 0.125 0.000 0.934 399 D CB 0.349 41.237 40.800 0.146 0.000 1.382 399 D HN 0.731 nan 8.370 nan 0.000 0.571 400 W N 4.839 126.159 121.300 0.034 0.000 2.317 400 W HA -0.249 4.402 4.660 -0.015 0.000 0.318 400 W C 1.741 178.310 176.519 0.083 0.000 1.227 400 W CA 2.844 60.229 57.345 0.066 0.000 1.269 400 W CB -0.221 29.278 29.460 0.065 0.000 1.155 400 W HN 0.559 nan 8.180 nan 0.000 0.484 401 A N -0.519 122.306 122.820 0.008 0.000 1.898 401 A HA -0.118 4.193 4.320 -0.015 0.000 0.216 401 A C 1.873 179.370 177.584 -0.146 0.000 1.181 401 A CA 1.773 53.672 52.037 -0.231 0.000 0.620 401 A CB -1.009 17.663 19.000 -0.546 0.000 0.819 401 A HN 0.306 nan 8.150 nan 0.000 0.442 402 L N 0.288 121.433 121.223 -0.130 0.000 2.056 402 L HA -0.089 4.242 4.340 -0.015 0.000 0.207 402 L C 2.214 178.962 176.870 -0.205 0.000 1.078 402 L CA 1.832 56.571 54.840 -0.169 0.000 0.749 402 L CB -1.299 40.767 42.059 0.011 0.000 0.901 402 L HN 0.442 nan 8.230 nan 0.000 0.433 403 N N -0.069 118.605 118.700 -0.044 0.000 2.058 403 N HA -0.139 4.592 4.740 -0.015 0.000 0.191 403 N C 1.831 177.391 175.510 0.084 0.000 1.037 403 N CA 1.587 54.701 53.050 0.107 0.000 0.848 403 N CB -0.135 38.471 38.487 0.197 0.000 1.021 403 N HN 0.287 nan 8.380 nan 0.000 0.422 404 A N -0.201 122.561 122.820 -0.097 0.000 1.883 404 A HA -0.027 4.284 4.320 -0.015 0.000 0.217 404 A C 2.335 179.634 177.584 -0.475 0.000 1.186 404 A CA 2.066 53.943 52.037 -0.266 0.000 0.624 404 A CB -1.466 17.228 19.000 -0.510 0.000 0.822 404 A HN 0.439 nan 8.150 nan 0.000 0.444 405 G N -0.387 108.161 108.800 -0.420 0.000 2.421 405 G HA2 -0.276 3.675 3.960 -0.015 0.000 0.216 405 G HA3 -0.276 3.675 3.960 -0.015 0.000 0.216 405 G C 1.407 176.086 174.900 -0.369 0.000 1.171 405 G CA 1.244 46.093 45.100 -0.419 0.000 0.775 405 G HN 0.652 nan 8.290 nan 0.000 0.543 406 N N -0.643 117.740 118.700 -0.528 0.000 2.270 406 N HA -0.041 4.690 4.740 -0.015 0.000 0.181 406 N C 1.767 177.072 175.510 -0.342 0.000 1.016 406 N CA 0.684 53.519 53.050 -0.357 0.000 0.870 406 N CB -0.165 38.086 38.487 -0.393 0.000 0.979 406 N HN 0.567 nan 8.380 nan 0.000 0.431 407 W N 0.993 122.089 121.300 -0.340 0.000 2.381 407 W HA 0.010 4.661 4.660 -0.015 0.000 0.301 407 W C 2.150 178.324 176.519 -0.574 0.000 1.205 407 W CA 0.703 57.819 57.345 -0.381 0.000 1.285 407 W CB -0.143 29.174 29.460 -0.239 0.000 1.133 407 W HN 0.043 nan 8.180 nan 0.000 0.521 408 M N -1.229 118.028 119.600 -0.572 0.000 2.117 408 M HA -0.248 4.224 4.480 -0.015 0.000 0.262 408 M C 2.103 178.304 176.300 -0.165 0.000 1.065 408 M CA 1.513 56.419 55.300 -0.656 0.000 1.114 408 M CB -0.872 31.320 32.600 -0.680 0.000 1.361 408 M HN 0.224 nan 8.290 nan 0.000 0.408 409 W N 1.335 122.554 121.300 -0.135 0.000 2.355 409 W HA -0.208 4.443 4.660 -0.014 0.000 0.309 409 W C 1.793 178.210 176.519 -0.169 0.000 1.206 409 W CA 1.224 58.556 57.345 -0.022 0.000 1.284 409 W CB -0.419 29.041 29.460 0.000 0.000 1.145 409 W HN 0.130 nan 8.180 nan 0.000 0.502 410 L N 1.452 122.686 121.223 0.018 0.000 2.131 410 L HA -0.177 4.154 4.340 -0.015 0.000 0.210 410 L C 2.485 179.330 176.870 -0.042 0.000 1.092 410 L CA 2.340 57.074 54.840 -0.177 0.000 0.759 410 L CB -1.735 40.030 42.059 -0.489 0.000 0.903 410 L HN 0.129 nan 8.230 nan 0.000 0.435 411 S N -1.001 114.697 115.700 -0.003 0.000 2.593 411 S HA 0.232 4.693 4.470 -0.015 0.000 0.217 411 S C 1.246 175.995 174.600 0.248 0.000 0.966 411 S CA 0.363 58.635 58.200 0.119 0.000 0.914 411 S CB -0.058 63.173 63.200 0.052 0.000 0.776 411 S HN 0.412 nan 8.310 nan 0.000 0.523 412 A N 0.406 123.358 122.820 0.220 0.000 2.822 412 A HA -0.199 4.112 4.320 -0.015 0.000 0.287 412 A C 1.521 179.233 177.584 0.214 0.000 1.479 412 A CA 0.970 53.184 52.037 0.295 0.000 0.779 412 A CB -2.594 16.681 19.000 0.457 0.000 1.022 412 A HN 0.589 nan 8.150 nan 0.000 0.532 413 S N -1.373 114.352 115.700 0.042 0.000 2.458 413 S HA 0.521 4.982 4.470 -0.015 0.000 0.223 413 S C 0.896 175.393 174.600 -0.173 0.000 1.019 413 S CA 1.137 59.324 58.200 -0.022 0.000 0.937 413 S CB 0.228 63.358 63.200 -0.117 0.000 0.788 413 S HN 2.123 nan 8.310 nan 0.000 0.511 414 A N -0.652 121.967 122.820 -0.335 0.000 2.604 414 A HA 0.643 4.954 4.320 -0.015 0.000 0.295 414 A C -0.274 176.906 177.584 -0.674 0.000 1.067 414 A CA -0.698 50.969 52.037 -0.617 0.000 0.683 414 A CB 0.159 18.602 19.000 -0.929 0.000 1.281 414 A HN 0.157 nan 8.150 nan 0.000 0.407 415 F N -1.716 118.107 119.950 -0.211 0.000 2.568 415 F HA -0.251 4.267 4.527 -0.015 0.000 0.650 415 F C 0.171 175.477 175.800 -0.824 0.000 0.492 415 F CA 1.967 59.802 58.000 -0.274 0.000 0.801 415 F CB -1.702 37.368 39.000 0.117 0.000 1.661 415 F HN 0.817 nan 8.300 nan 0.000 0.261 416 F N 0.761 120.030 119.950 -1.135 0.000 2.458 416 F HA 0.636 5.154 4.527 -0.014 0.000 0.336 416 F C 0.687 176.018 175.800 -0.782 0.000 1.114 416 F CA -0.783 56.550 58.000 -1.111 0.000 0.987 416 F CB 1.093 39.206 39.000 -1.478 0.000 1.130 416 F HN 0.126 nan 8.300 nan 0.000 0.458 417 H N 1.918 120.534 119.070 -0.756 0.000 3.398 417 H HA 0.191 4.738 4.556 -0.015 0.000 0.260 417 H C -0.206 174.885 175.328 -0.395 0.000 1.189 417 H CA -0.087 55.810 56.048 -0.253 0.000 1.145 417 H CB 0.483 30.259 29.762 0.023 0.000 1.599 417 H HN 0.559 nan 8.280 nan 0.000 0.615 418 Q N 1.688 120.932 119.800 -0.927 0.000 3.184 418 Q HA 0.027 4.358 4.340 -0.015 0.000 0.288 418 Q C 0.136 175.990 176.000 -0.244 0.000 1.412 418 Q CA -0.300 55.165 55.803 -0.564 0.000 0.991 418 Q CB -0.161 28.306 28.738 -0.450 0.000 1.688 418 Q HN 0.704 nan 8.270 nan 0.000 0.554 419 Y N -2.585 117.693 120.300 -0.037 0.000 2.497 419 Y HA -0.092 4.449 4.550 -0.015 0.000 0.292 419 Y C 0.992 176.929 175.900 0.062 0.000 1.137 419 Y CA 0.407 58.547 58.100 0.066 0.000 1.285 419 Y CB -0.253 38.149 38.460 -0.097 0.000 0.991 419 Y HN 0.271 nan 8.280 nan 0.000 0.556 420 F N 1.281 121.081 119.950 -0.251 0.000 2.502 420 F HA 0.064 4.582 4.527 -0.015 0.000 0.298 420 F C 1.098 176.907 175.800 0.015 0.000 1.111 420 F CA 0.534 58.483 58.000 -0.086 0.000 1.445 420 F CB 0.006 38.893 39.000 -0.189 0.000 1.081 420 F HN -0.110 nan 8.300 nan 0.000 0.558 421 R N 0.889 121.499 120.500 0.183 0.000 2.210 421 R HA 0.388 4.719 4.340 -0.015 0.000 0.338 421 R C -1.131 175.191 176.300 0.036 0.000 1.062 421 R CA -0.212 55.952 56.100 0.105 0.000 0.902 421 R CB 1.050 31.437 30.300 0.144 0.000 1.050 421 R HN -0.158 nan 8.270 nan 0.000 0.461 422 V N 4.895 124.795 119.914 -0.023 0.000 2.525 422 V HA 0.200 4.311 4.120 -0.015 0.000 0.299 422 V C -0.655 175.370 176.094 -0.116 0.000 1.034 422 V CA -1.085 61.210 62.300 -0.008 0.000 0.863 422 V CB 1.318 33.230 31.823 0.148 0.000 0.999 422 V HN 0.586 nan 8.190 nan 0.000 0.423 423 Y N 2.137 122.401 120.300 -0.061 0.000 2.620 423 Y HA 0.177 4.718 4.550 -0.015 0.000 0.330 423 Y C 1.187 177.016 175.900 -0.117 0.000 1.186 423 Y CA 0.711 58.699 58.100 -0.187 0.000 1.467 423 Y CB 0.766 39.024 38.460 -0.337 0.000 1.262 423 Y HN 0.648 nan 8.280 nan 0.000 0.550 424 S N 5.498 121.220 115.700 0.037 0.000 2.475 424 S HA 0.263 4.724 4.470 -0.015 0.000 0.281 424 S C -1.593 172.995 174.600 -0.019 0.000 1.198 424 S CA -1.683 56.431 58.200 -0.143 0.000 1.063 424 S CB 0.865 64.059 63.200 -0.010 0.000 0.972 424 S HN 0.461 nan 8.310 nan 0.000 0.486 425 P HA -0.021 nan 4.420 nan 0.000 0.226 425 P C 1.193 178.707 177.300 0.357 0.000 1.153 425 P CA 0.511 63.734 63.100 0.205 0.000 0.777 425 P CB 0.067 31.774 31.700 0.012 0.000 0.794 426 V N 0.328 120.397 119.914 0.258 0.000 2.436 426 V HA 0.025 4.136 4.120 -0.015 0.000 0.240 426 V C 2.683 178.749 176.094 -0.046 0.000 1.040 426 V CA 1.799 64.254 62.300 0.258 0.000 1.052 426 V CB -1.483 30.538 31.823 0.329 0.000 0.707 426 V HN 0.047 nan 8.190 nan 0.000 0.469 427 A N -0.482 122.312 122.820 -0.042 0.000 1.929 427 A HA -0.152 4.159 4.320 -0.015 0.000 0.216 427 A C 2.080 179.557 177.584 -0.178 0.000 1.176 427 A CA 1.506 53.463 52.037 -0.134 0.000 0.628 427 A CB -0.659 18.327 19.000 -0.024 0.000 0.816 427 A HN 0.460 nan 8.150 nan 0.000 0.444 428 F N 1.368 121.176 119.950 -0.237 0.000 2.126 428 F HA -0.076 4.443 4.527 -0.014 0.000 0.299 428 F C 2.257 177.808 175.800 -0.415 0.000 1.096 428 F CA 1.473 59.354 58.000 -0.198 0.000 1.255 428 F CB -0.707 38.315 39.000 0.037 0.000 0.997 428 F HN 0.198 nan 8.300 nan 0.000 0.479 429 G N -0.386 107.830 108.800 -0.975 0.000 2.534 429 G HA2 -0.173 3.778 3.960 -0.015 0.000 0.217 429 G HA3 -0.173 3.778 3.960 -0.015 0.000 0.217 429 G C 1.694 176.212 174.900 -0.635 0.000 1.128 429 G CA 0.313 44.757 45.100 -1.093 0.000 0.784 429 G HN 0.326 nan 8.290 nan 0.000 0.542 430 K N 0.674 120.618 120.400 -0.761 0.000 2.148 430 K HA -0.033 4.278 4.320 -0.015 0.000 0.204 430 K C 2.360 178.754 176.600 -0.342 0.000 1.050 430 K CA 0.845 56.752 56.287 -0.633 0.000 0.942 430 K CB -0.064 32.028 32.500 -0.680 0.000 0.724 430 K HN 0.265 nan 8.250 nan 0.000 0.446 431 K N 0.219 120.418 120.400 -0.335 0.000 2.152 431 K HA -0.128 4.183 4.320 -0.015 0.000 0.206 431 K C 1.878 178.359 176.600 -0.197 0.000 1.048 431 K CA 1.874 58.019 56.287 -0.237 0.000 0.933 431 K CB -0.168 32.184 32.500 -0.248 0.000 0.721 431 K HN 0.294 nan 8.250 nan 0.000 0.447 432 T N -2.641 111.777 114.554 -0.227 0.000 3.010 432 T HA 0.055 4.396 4.350 -0.015 0.000 0.257 432 T C 0.072 174.718 174.700 -0.089 0.000 1.020 432 T CA -0.195 61.810 62.100 -0.158 0.000 0.938 432 T CB 0.357 69.104 68.868 -0.202 0.000 1.049 432 T HN -0.030 nan 8.240 nan 0.000 0.522 433 D N 1.734 122.086 120.400 -0.079 0.000 2.846 433 D HA 0.287 4.918 4.640 -0.015 0.000 0.279 433 D C -1.999 174.314 176.300 0.021 0.000 1.222 433 D CA -1.928 52.078 54.000 0.009 0.000 0.769 433 D CB 1.316 42.168 40.800 0.087 0.000 1.299 433 D HN -0.037 nan 8.370 nan 0.000 0.537 434 P HA -0.129 nan 4.420 nan 0.000 0.222 434 P C 0.988 178.273 177.300 -0.025 0.000 1.147 434 P CA 0.824 63.896 63.100 -0.047 0.000 0.790 434 P CB 0.488 32.147 31.700 -0.068 0.000 0.780 435 Q N -1.029 118.683 119.800 -0.147 0.000 2.425 435 Q HA 0.151 4.482 4.340 -0.015 0.000 0.204 435 Q C 1.504 177.335 176.000 -0.281 0.000 0.933 435 Q CA 0.832 56.468 55.803 -0.278 0.000 0.939 435 Q CB -0.587 27.804 28.738 -0.578 0.000 1.044 435 Q HN 0.328 nan 8.270 nan 0.000 0.513 436 G N 1.547 110.258 108.800 -0.147 0.000 2.198 436 G HA2 -0.296 3.655 3.960 -0.015 0.000 0.257 436 G HA3 -0.296 3.655 3.960 -0.015 0.000 0.257 436 G C 0.554 175.397 174.900 -0.095 0.000 1.042 436 G CA 0.555 45.566 45.100 -0.148 0.000 0.791 436 G HN 0.377 nan 8.290 nan 0.000 0.502 437 H N -1.559 117.545 119.070 0.057 0.000 2.390 437 H HA -0.163 4.386 4.556 -0.012 0.000 0.298 437 H C 2.038 177.419 175.328 0.087 0.000 1.106 437 H CA 1.806 57.883 56.048 0.049 0.000 1.297 437 H CB -0.286 29.512 29.762 0.060 0.000 1.375 437 H HN 0.685 nan 8.280 nan 0.000 0.509 438 Y N 1.010 121.404 120.300 0.157 0.000 2.200 438 Y HA -0.139 4.402 4.550 -0.015 0.000 0.290 438 Y C 2.532 178.527 175.900 0.158 0.000 1.137 438 Y CA 1.065 59.280 58.100 0.191 0.000 1.163 438 Y CB -0.443 38.153 38.460 0.227 0.000 0.988 438 Y HN 0.017 nan 8.280 nan 0.000 0.518 439 I N -0.181 120.482 120.570 0.155 0.000 2.252 439 I HA -0.295 3.866 4.170 -0.015 0.000 0.245 439 I C 2.380 178.433 176.117 -0.106 0.000 1.102 439 I CA 1.326 62.612 61.300 -0.022 0.000 1.385 439 I CB -0.378 37.516 38.000 -0.175 0.000 1.064 439 I HN 0.112 nan 8.210 nan 0.000 0.414 440 R N 0.682 121.127 120.500 -0.091 0.000 2.127 440 R HA -0.225 4.106 4.340 -0.015 0.000 0.238 440 R C 2.274 178.491 176.300 -0.139 0.000 1.134 440 R CA 1.436 57.477 56.100 -0.099 0.000 0.975 440 R CB -0.299 29.978 30.300 -0.037 0.000 0.865 440 R HN 0.346 nan 8.270 nan 0.000 0.447 441 K N -0.075 120.209 120.400 -0.193 0.000 2.007 441 K HA -0.124 4.187 4.320 -0.015 0.000 0.206 441 K C 1.303 177.592 176.600 -0.519 0.000 1.047 441 K CA 1.303 57.355 56.287 -0.390 0.000 0.937 441 K CB 0.025 32.197 32.500 -0.547 0.000 0.718 441 K HN 0.107 nan 8.250 nan 0.000 0.438 442 Y N -0.221 119.926 120.300 -0.254 0.000 2.517 442 Y HA 0.122 4.664 4.550 -0.013 0.000 0.281 442 Y C 0.305 176.107 175.900 -0.162 0.000 1.125 442 Y CA 0.004 57.959 58.100 -0.241 0.000 1.283 442 Y CB 1.036 39.266 38.460 -0.384 0.000 1.042 442 Y HN -0.200 nan 8.280 nan 0.000 0.547 443 V N 2.457 122.335 119.914 -0.060 0.000 2.361 443 V HA 0.181 4.292 4.120 -0.015 0.000 0.252 443 V C -1.913 174.107 176.094 -0.123 0.000 0.986 443 V CA -1.164 61.090 62.300 -0.076 0.000 1.033 443 V CB 0.852 32.598 31.823 -0.128 0.000 1.282 443 V HN 0.010 nan 8.190 nan 0.000 0.514 444 P HA -0.145 nan 4.420 nan 0.000 0.225 444 P C 1.539 178.797 177.300 -0.070 0.000 1.148 444 P CA 1.007 64.053 63.100 -0.089 0.000 0.779 444 P CB 0.352 32.008 31.700 -0.075 0.000 0.780 445 E N 0.839 121.001 120.200 -0.063 0.000 2.153 445 E HA -0.152 4.189 4.350 -0.015 0.000 0.194 445 E C 1.599 178.152 176.600 -0.078 0.000 0.988 445 E CA 1.072 57.450 56.400 -0.037 0.000 0.811 445 E CB -1.216 28.491 29.700 0.011 0.000 0.746 445 E HN 0.330 nan 8.360 nan 0.000 0.466 446 L N 2.429 123.518 121.223 -0.224 0.000 2.612 446 L HA 0.075 4.406 4.340 -0.015 0.000 0.230 446 L C 2.295 179.089 176.870 -0.127 0.000 1.140 446 L CA 0.469 55.105 54.840 -0.339 0.000 0.896 446 L CB -0.247 41.403 42.059 -0.682 0.000 1.065 446 L HN 0.116 nan 8.230 nan 0.000 0.447 447 S N -0.568 115.092 115.700 -0.067 0.000 2.442 447 S HA -0.125 4.336 4.470 -0.015 0.000 0.236 447 S C 1.708 176.300 174.600 -0.012 0.000 1.007 447 S CA 0.740 58.912 58.200 -0.046 0.000 0.965 447 S CB -0.104 63.068 63.200 -0.046 0.000 0.773 447 S HN 0.307 nan 8.310 nan 0.000 0.504 448 K N 0.190 120.615 120.400 0.042 0.000 2.404 448 K HA 0.250 4.561 4.320 -0.015 0.000 0.194 448 K C -0.574 175.900 176.600 -0.210 0.000 1.023 448 K CA -0.160 56.117 56.287 -0.016 0.000 1.094 448 K CB -0.293 32.237 32.500 0.050 0.000 0.841 448 K HN 0.456 nan 8.250 nan 0.000 0.523 449 Y N 2.432 122.486 120.300 -0.410 0.000 2.511 449 Y HA 0.060 4.601 4.550 -0.016 0.000 0.332 449 Y C -1.799 173.795 175.900 -0.510 0.000 1.177 449 Y CA -2.349 55.342 58.100 -0.682 0.000 1.422 449 Y CB -0.259 37.956 38.460 -0.408 0.000 1.271 449 Y HN 0.002 nan 8.280 nan 0.000 0.550 450 P HA 0.052 nan 4.420 nan 0.000 0.269 450 P C -0.006 177.221 177.300 -0.122 0.000 1.215 450 P CA 0.161 63.118 63.100 -0.237 0.000 0.780 450 P CB 0.841 32.420 31.700 -0.201 0.000 0.898 451 A N 2.836 125.607 122.820 -0.082 0.000 2.024 451 A HA -0.116 4.195 4.320 -0.015 0.000 0.220 451 A C 2.223 179.809 177.584 0.003 0.000 1.164 451 A CA 2.067 54.083 52.037 -0.036 0.000 0.643 451 A CB -1.727 17.249 19.000 -0.040 0.000 0.806 451 A HN 0.666 nan 8.150 nan 0.000 0.451 452 G N -1.149 107.638 108.800 -0.023 0.000 2.509 452 G HA2 -0.108 3.843 3.960 -0.015 0.000 0.218 452 G HA3 -0.108 3.843 3.960 -0.015 0.000 0.218 452 G C 1.102 175.994 174.900 -0.012 0.000 1.124 452 G CA 1.513 46.605 45.100 -0.014 0.000 0.776 452 G HN 1.185 nan 8.290 nan 0.000 0.547 453 C N -2.200 117.095 119.300 -0.010 0.000 3.865 453 C HA 0.498 4.949 4.460 -0.015 0.000 0.297 453 C C 1.939 176.918 174.990 -0.018 0.000 1.758 453 C CA -0.766 58.238 59.018 -0.024 0.000 1.778 453 C CB -1.012 26.730 27.740 0.004 0.000 3.158 453 C HN 0.228 nan 8.230 nan 0.000 0.598 454 I N 0.454 121.013 120.570 -0.018 0.000 2.493 454 I HA -0.123 4.038 4.170 -0.015 0.000 0.254 454 I C 2.005 177.977 176.117 -0.241 0.000 1.160 454 I CA 1.619 62.830 61.300 -0.148 0.000 1.445 454 I CB 0.026 37.912 38.000 -0.190 0.000 1.086 454 I HN 0.434 nan 8.210 nan 0.000 0.433 455 Y N 1.384 121.594 120.300 -0.150 0.000 2.561 455 Y HA -0.030 4.511 4.550 -0.015 0.000 0.291 455 Y C 0.817 176.574 175.900 -0.238 0.000 1.141 455 Y CA 0.427 58.462 58.100 -0.107 0.000 1.303 455 Y CB 0.218 38.634 38.460 -0.072 0.000 1.015 455 Y HN 0.329 nan 8.280 nan 0.000 0.547 456 E N -1.270 118.692 120.200 -0.398 0.000 3.832 456 E HA 0.199 4.540 4.350 -0.015 0.000 0.250 456 E C -2.675 173.220 176.600 -1.176 0.000 1.215 456 E CA -1.559 54.058 56.400 -1.304 0.000 1.179 456 E CB 0.719 29.898 29.700 -0.868 0.000 1.270 456 E HN 0.101 nan 8.360 nan 0.000 0.405 457 P HA -0.168 nan 4.420 nan 0.000 0.219 457 P C 1.009 178.348 177.300 0.066 0.000 1.146 457 P CA 0.998 64.036 63.100 -0.104 0.000 0.808 457 P CB -0.433 31.211 31.700 -0.093 0.000 0.779 458 W N 0.048 121.442 121.300 0.157 0.000 2.480 458 W HA 0.000 4.652 4.660 -0.015 0.000 0.257 458 W C 1.255 177.860 176.519 0.144 0.000 1.235 458 W CA 0.465 57.901 57.345 0.152 0.000 1.218 458 W CB -1.384 28.140 29.460 0.108 0.000 1.131 458 W HN -0.201 nan 8.180 nan 0.000 0.606 459 K N 1.122 121.453 120.400 -0.115 0.000 2.366 459 K HA 0.144 4.455 4.320 -0.015 0.000 0.198 459 K C 0.811 177.452 176.600 0.068 0.000 1.044 459 K CA 0.769 57.046 56.287 -0.016 0.000 0.973 459 K CB -0.811 31.616 32.500 -0.121 0.000 0.767 459 K HN 0.203 nan 8.250 nan 0.000 0.475 460 A N 2.082 124.974 122.820 0.120 0.000 2.366 460 A HA 0.281 4.593 4.320 -0.015 0.000 0.272 460 A C 0.517 178.157 177.584 0.093 0.000 1.135 460 A CA -0.334 51.779 52.037 0.126 0.000 0.804 460 A CB 0.153 19.274 19.000 0.202 0.000 1.064 460 A HN 0.283 nan 8.150 nan 0.000 0.499 461 S N 2.224 117.944 115.700 0.034 0.000 2.580 461 S HA 0.124 4.585 4.470 -0.015 0.000 0.266 461 S C 1.088 175.684 174.600 -0.007 0.000 1.354 461 S CA 0.084 58.295 58.200 0.019 0.000 1.008 461 S CB 0.297 63.490 63.200 -0.011 0.000 0.898 461 S HN 1.145 nan 8.310 nan 0.000 0.555 462 L N 2.405 123.635 121.223 0.011 0.000 2.046 462 L HA -0.064 4.267 4.340 -0.015 0.000 0.208 462 L C 2.480 179.313 176.870 -0.061 0.000 1.077 462 L CA 2.255 57.097 54.840 0.004 0.000 0.747 462 L CB -1.134 40.941 42.059 0.027 0.000 0.896 462 L HN 0.835 nan 8.230 nan 0.000 0.432 463 V N -3.272 116.595 119.914 -0.079 0.000 2.407 463 V HA -0.213 3.898 4.120 -0.015 0.000 0.248 463 V C 2.189 178.139 176.094 -0.240 0.000 1.055 463 V CA 1.968 64.196 62.300 -0.120 0.000 1.049 463 V CB -1.041 30.728 31.823 -0.091 0.000 0.662 463 V HN 0.361 nan 8.190 nan 0.000 0.455 464 D N 0.339 120.554 120.400 -0.308 0.000 2.084 464 D HA -0.166 4.465 4.640 -0.015 0.000 0.194 464 D C 2.403 178.114 176.300 -0.982 0.000 0.990 464 D CA 1.980 55.577 54.000 -0.672 0.000 0.826 464 D CB -0.420 40.089 40.800 -0.484 0.000 0.971 464 D HN 0.634 nan 8.370 nan 0.000 0.453 465 Q N 0.143 119.669 119.800 -0.456 0.000 2.133 465 Q HA -0.176 4.155 4.340 -0.015 0.000 0.208 465 Q C 2.305 178.196 176.000 -0.180 0.000 0.991 465 Q CA 1.366 57.043 55.803 -0.210 0.000 0.867 465 Q CB -0.070 28.700 28.738 0.053 0.000 0.911 465 Q HN 0.247 nan 8.270 nan 0.000 0.417 466 R N -0.013 120.381 120.500 -0.176 0.000 2.075 466 R HA -0.078 4.253 4.340 -0.015 0.000 0.232 466 R C 2.310 178.527 176.300 -0.139 0.000 1.126 466 R CA 1.127 57.164 56.100 -0.105 0.000 0.963 466 R CB -0.380 29.873 30.300 -0.078 0.000 0.858 466 R HN 0.225 nan 8.270 nan 0.000 0.435 467 A N 0.377 123.033 122.820 -0.274 0.000 2.019 467 A HA -0.158 4.153 4.320 -0.015 0.000 0.219 467 A C 1.218 178.743 177.584 -0.099 0.000 1.164 467 A CA 1.193 53.092 52.037 -0.229 0.000 0.644 467 A CB -0.433 18.373 19.000 -0.324 0.000 0.805 467 A HN 0.326 nan 8.150 nan 0.000 0.449 468 Y N -0.846 119.375 120.300 -0.132 0.000 2.490 468 Y HA 0.360 4.901 4.550 -0.015 0.000 0.281 468 Y C 1.864 177.764 175.900 0.001 0.000 1.174 468 Y CA -0.512 57.507 58.100 -0.135 0.000 1.295 468 Y CB -0.917 37.279 38.460 -0.441 0.000 1.062 468 Y HN 0.414 nan 8.280 nan 0.000 0.522 469 G N -0.031 108.839 108.800 0.117 0.000 2.160 469 G HA2 -0.291 3.660 3.960 -0.015 0.000 0.251 469 G HA3 -0.291 3.660 3.960 -0.015 0.000 0.251 469 G C -0.143 174.841 174.900 0.140 0.000 1.008 469 G CA 0.154 45.316 45.100 0.103 0.000 0.724 469 G HN 0.484 nan 8.290 nan 0.000 0.514 470 C N 0.483 119.904 119.300 0.203 0.000 2.892 470 C HA 0.606 5.057 4.460 -0.015 0.000 0.360 470 C C 0.111 175.248 174.990 0.245 0.000 1.054 470 C CA -0.246 58.909 59.018 0.228 0.000 1.326 470 C CB 0.530 28.444 27.740 0.289 0.000 1.806 470 C HN 1.344 nan 8.230 nan 0.000 0.490 471 V N 8.126 128.134 119.914 0.156 0.000 2.407 471 V HA 0.566 4.677 4.120 -0.015 0.000 0.278 471 V C -0.016 176.151 176.094 0.121 0.000 1.037 471 V CA -0.320 62.065 62.300 0.141 0.000 0.900 471 V CB 1.364 33.241 31.823 0.089 0.000 0.983 471 V HN 0.821 nan 8.190 nan 0.000 0.459 472 L N 7.152 128.465 121.223 0.151 0.000 2.490 472 L HA 0.426 4.757 4.340 -0.015 0.000 0.274 472 L C 1.617 178.344 176.870 -0.238 0.000 1.201 472 L CA 1.061 55.929 54.840 0.046 0.000 0.869 472 L CB 0.323 42.504 42.059 0.204 0.000 1.123 472 L HN 1.117 nan 8.230 nan 0.000 0.484 473 G N 1.904 110.365 108.800 -0.565 0.000 2.217 473 G HA2 -0.284 3.667 3.960 -0.015 0.000 0.246 473 G HA3 -0.284 3.667 3.960 -0.015 0.000 0.246 473 G C 0.705 175.511 174.900 -0.157 0.000 0.990 473 G CA 0.518 45.257 45.100 -0.601 0.000 0.627 473 G HN 0.634 nan 8.290 nan 0.000 0.522 474 T N -0.427 114.083 114.554 -0.072 0.000 3.238 474 T HA 0.180 4.521 4.350 -0.015 0.000 0.242 474 T C 1.500 176.207 174.700 0.011 0.000 0.980 474 T CA 1.084 63.180 62.100 -0.007 0.000 1.235 474 T CB 0.049 68.933 68.868 0.026 0.000 1.069 474 T HN 0.171 nan 8.240 nan 0.000 0.407 475 D N -0.415 120.012 120.400 0.046 0.000 2.346 475 D HA 0.166 4.797 4.640 -0.015 0.000 0.206 475 D C -0.294 176.089 176.300 0.138 0.000 1.001 475 D CA 0.524 54.572 54.000 0.079 0.000 0.871 475 D CB 0.765 41.623 40.800 0.096 0.000 0.943 475 D HN 0.311 nan 8.370 nan 0.000 0.518 476 Y N 0.212 120.488 120.300 -0.041 0.000 2.519 476 Y HA 0.318 4.859 4.550 -0.014 0.000 0.336 476 Y C -2.731 173.116 175.900 -0.088 0.000 1.089 476 Y CA -2.255 55.814 58.100 -0.052 0.000 1.025 476 Y CB 2.049 40.473 38.460 -0.061 0.000 1.318 476 Y HN -0.269 nan 8.280 nan 0.000 0.452 477 P HA 0.139 nan 4.420 nan 0.000 0.272 477 P C -0.914 176.193 177.300 -0.321 0.000 1.223 477 P CA 0.253 63.073 63.100 -0.467 0.000 0.784 477 P CB 0.491 31.940 31.700 -0.419 0.000 0.923 478 H N 1.520 120.552 119.070 -0.063 0.000 2.707 478 H HA 0.084 4.631 4.556 -0.015 0.000 0.359 478 H C 0.893 176.177 175.328 -0.073 0.000 1.113 478 H CA 0.072 56.113 56.048 -0.010 0.000 1.422 478 H CB 0.452 30.217 29.762 0.006 0.000 1.443 478 H HN 0.440 nan 8.280 nan 0.000 0.591 479 R N 2.964 123.454 120.500 -0.017 0.000 2.522 479 R HA 0.036 4.367 4.340 -0.015 0.000 0.284 479 R C 1.328 177.609 176.300 -0.031 0.000 1.032 479 R CA -0.088 55.906 56.100 -0.176 0.000 1.049 479 R CB 0.052 29.907 30.300 -0.742 0.000 0.956 479 R HN 0.738 nan 8.270 nan 0.000 0.422 480 I N 0.671 121.284 120.570 0.072 0.000 2.394 480 I HA -0.096 4.065 4.170 -0.015 0.000 0.251 480 I C 0.546 176.644 176.117 -0.031 0.000 1.136 480 I CA 0.490 61.812 61.300 0.037 0.000 1.425 480 I CB -0.225 37.763 38.000 -0.020 0.000 1.079 480 I HN 0.483 nan 8.210 nan 0.000 0.425 481 V N -1.667 118.277 119.914 0.051 0.000 3.206 481 V HA 0.515 4.626 4.120 -0.015 0.000 0.305 481 V C -0.952 175.208 176.094 0.110 0.000 1.257 481 V CA -1.200 61.114 62.300 0.023 0.000 1.057 481 V CB 1.832 33.607 31.823 -0.079 0.000 1.075 481 V HN 0.098 nan 8.190 nan 0.000 0.443 482 K N 0.942 121.376 120.400 0.057 0.000 2.299 482 K HA 0.347 4.658 4.320 -0.015 0.000 0.268 482 K C 0.564 177.262 176.600 0.163 0.000 1.075 482 K CA -0.513 55.825 56.287 0.086 0.000 0.936 482 K CB 0.834 33.340 32.500 0.010 0.000 1.228 482 K HN 0.955 nan 8.250 nan 0.000 0.454 483 H N 3.728 122.935 119.070 0.229 0.000 2.319 483 H HA -0.207 4.340 4.556 -0.014 0.000 0.297 483 H C 1.803 177.298 175.328 0.277 0.000 1.097 483 H CA 2.506 58.661 56.048 0.179 0.000 1.285 483 H CB 0.490 30.367 29.762 0.191 0.000 1.368 483 H HN 0.678 nan 8.280 nan 0.000 0.495 484 E N 0.361 120.682 120.200 0.201 0.000 2.267 484 E HA -0.112 4.229 4.350 -0.015 0.000 0.197 484 E C 2.040 178.670 176.600 0.049 0.000 0.998 484 E CA 1.422 57.929 56.400 0.177 0.000 0.830 484 E CB -0.531 29.298 29.700 0.216 0.000 0.751 484 E HN 0.494 nan 8.360 nan 0.000 0.491 485 V N 1.641 121.557 119.914 0.004 0.000 2.403 485 V HA -0.134 3.977 4.120 -0.015 0.000 0.239 485 V C 2.770 178.779 176.094 -0.143 0.000 1.041 485 V CA 1.198 63.455 62.300 -0.071 0.000 1.051 485 V CB -0.129 31.669 31.823 -0.042 0.000 0.704 485 V HN 0.298 nan 8.190 nan 0.000 0.472 486 V N 0.364 120.215 119.914 -0.106 0.000 2.490 486 V HA -0.266 3.845 4.120 -0.015 0.000 0.250 486 V C 2.531 178.529 176.094 -0.161 0.000 1.061 486 V CA 2.385 64.608 62.300 -0.130 0.000 1.064 486 V CB -1.485 30.281 31.823 -0.095 0.000 0.670 486 V HN 0.833 nan 8.190 nan 0.000 0.461 487 H N 1.392 120.307 119.070 -0.258 0.000 2.423 487 H HA -0.060 4.488 4.556 -0.015 0.000 0.297 487 H C 1.951 177.163 175.328 -0.192 0.000 1.075 487 H CA 1.879 57.786 56.048 -0.235 0.000 1.342 487 H CB -0.237 29.287 29.762 -0.396 0.000 1.395 487 H HN 0.449 nan 8.280 nan 0.000 0.530 488 K N 0.839 120.747 120.400 -0.821 0.000 2.062 488 K HA -0.114 4.197 4.320 -0.015 0.000 0.205 488 K C 2.473 178.858 176.600 -0.359 0.000 1.051 488 K CA 1.486 57.409 56.287 -0.606 0.000 0.941 488 K CB 0.030 32.234 32.500 -0.493 0.000 0.719 488 K HN 0.635 nan 8.250 nan 0.000 0.440 489 E N 0.993 121.009 120.200 -0.306 0.000 2.110 489 E HA -0.186 4.155 4.350 -0.015 0.000 0.193 489 E C 1.447 177.838 176.600 -0.348 0.000 0.988 489 E CA 1.135 57.367 56.400 -0.280 0.000 0.804 489 E CB -0.181 29.373 29.700 -0.243 0.000 0.745 489 E HN 0.160 nan 8.360 nan 0.000 0.458 490 N N 1.137 119.641 118.700 -0.328 0.000 2.188 490 N HA -0.051 4.680 4.740 -0.015 0.000 0.184 490 N C 1.975 177.320 175.510 -0.274 0.000 1.018 490 N CA 0.923 53.751 53.050 -0.370 0.000 0.858 490 N CB -0.230 38.222 38.487 -0.059 0.000 0.989 490 N HN 0.270 nan 8.380 nan 0.000 0.426 491 I N 1.411 121.836 120.570 -0.242 0.000 2.208 491 I HA -0.296 3.865 4.170 -0.015 0.000 0.245 491 I C 2.035 177.956 176.117 -0.327 0.000 1.097 491 I CA 1.300 62.422 61.300 -0.297 0.000 1.363 491 I CB -0.058 37.653 38.000 -0.482 0.000 1.051 491 I HN 0.132 nan 8.210 nan 0.000 0.413 492 K N 0.239 120.463 120.400 -0.294 0.000 2.057 492 K HA -0.139 4.172 4.320 -0.015 0.000 0.206 492 K C 2.224 178.665 176.600 -0.265 0.000 1.050 492 K CA 1.129 57.279 56.287 -0.227 0.000 0.935 492 K CB -0.169 32.215 32.500 -0.192 0.000 0.715 492 K HN 0.282 nan 8.250 nan 0.000 0.439 493 R N 0.153 120.426 120.500 -0.379 0.000 2.105 493 R HA -0.057 4.275 4.340 -0.015 0.000 0.239 493 R C 2.349 178.496 176.300 -0.257 0.000 1.135 493 R CA 1.243 57.086 56.100 -0.428 0.000 0.967 493 R CB -0.150 29.569 30.300 -0.969 0.000 0.861 493 R HN 0.169 nan 8.270 nan 0.000 0.442 494 M N -0.605 118.817 119.600 -0.296 0.000 2.099 494 M HA -0.044 4.427 4.480 -0.015 0.000 0.262 494 M C 2.423 178.326 176.300 -0.662 0.000 1.067 494 M CA 1.641 56.672 55.300 -0.449 0.000 1.124 494 M CB -1.266 30.848 32.600 -0.810 0.000 1.353 494 M HN 0.292 nan 8.290 nan 0.000 0.410 495 G N -0.101 108.323 108.800 -0.627 0.000 2.442 495 G HA2 -0.106 3.845 3.960 -0.015 0.000 0.219 495 G HA3 -0.106 3.845 3.960 -0.015 0.000 0.219 495 G C 1.646 176.503 174.900 -0.072 0.000 1.141 495 G CA 1.276 46.234 45.100 -0.236 0.000 0.763 495 G HN 0.546 nan 8.290 nan 0.000 0.554 496 A N 1.043 123.803 122.820 -0.099 0.000 1.898 496 A HA 0.324 4.635 4.320 -0.015 0.000 0.216 496 A C 2.798 180.375 177.584 -0.012 0.000 1.181 496 A CA 2.165 54.173 52.037 -0.050 0.000 0.620 496 A CB -0.698 18.251 19.000 -0.084 0.000 0.819 496 A HN 0.742 nan 8.150 nan 0.000 0.442 497 A N -1.579 121.235 122.820 -0.009 0.000 1.897 497 A HA -0.007 4.304 4.320 -0.015 0.000 0.215 497 A C 2.066 179.714 177.584 0.108 0.000 1.181 497 A CA 1.407 53.463 52.037 0.031 0.000 0.620 497 A CB -0.758 18.250 19.000 0.013 0.000 0.821 497 A HN 0.508 nan 8.150 nan 0.000 0.443 498 Y N 0.293 120.537 120.300 -0.094 0.000 2.165 498 Y HA -0.203 4.338 4.550 -0.015 0.000 0.286 498 Y C 2.399 178.285 175.900 -0.023 0.000 1.155 498 Y CA 1.628 59.703 58.100 -0.042 0.000 1.164 498 Y CB -0.381 38.080 38.460 0.001 0.000 0.978 498 Y HN 0.379 nan 8.280 nan 0.000 0.513 499 K N -0.229 120.258 120.400 0.143 0.000 2.057 499 K HA -0.137 4.174 4.320 -0.015 0.000 0.207 499 K C 1.976 178.593 176.600 0.028 0.000 1.049 499 K CA 1.504 57.834 56.287 0.072 0.000 0.931 499 K CB -0.282 32.249 32.500 0.052 0.000 0.714 499 K HN 0.121 nan 8.250 nan 0.000 0.440 500 V N 2.191 122.115 119.914 0.016 0.000 2.343 500 V HA -0.252 3.859 4.120 -0.015 0.000 0.247 500 V C 2.015 178.098 176.094 -0.018 0.000 1.051 500 V CA 1.840 64.137 62.300 -0.005 0.000 1.036 500 V CB -0.570 31.244 31.823 -0.013 0.000 0.654 500 V HN 0.437 nan 8.190 nan 0.000 0.451 501 N N -0.149 118.533 118.700 -0.030 0.000 2.166 501 N HA -0.148 4.584 4.740 -0.015 0.000 0.186 501 N C 2.061 177.537 175.510 -0.056 0.000 1.019 501 N CA 1.143 54.156 53.050 -0.061 0.000 0.856 501 N CB -0.160 38.254 38.487 -0.122 0.000 0.993 501 N HN 0.459 nan 8.380 nan 0.000 0.426 502 R N 1.189 121.666 120.500 -0.040 0.000 2.073 502 R HA -0.089 4.242 4.340 -0.015 0.000 0.234 502 R C 1.947 178.235 176.300 -0.020 0.000 1.134 502 R CA 1.075 57.157 56.100 -0.029 0.000 0.952 502 R CB -0.043 30.254 30.300 -0.004 0.000 0.850 502 R HN 0.304 nan 8.270 nan 0.000 0.433 503 E N 0.275 120.467 120.200 -0.013 0.000 2.058 503 E HA -0.164 4.177 4.350 -0.015 0.000 0.194 503 E C 2.180 178.771 176.600 -0.015 0.000 0.997 503 E CA 1.186 57.580 56.400 -0.011 0.000 0.801 503 E CB -0.468 29.227 29.700 -0.008 0.000 0.746 503 E HN 0.151 nan 8.360 nan 0.000 0.450 504 V N 1.677 121.579 119.914 -0.019 0.000 2.332 504 V HA -0.276 3.835 4.120 -0.015 0.000 0.248 504 V C 2.489 178.571 176.094 -0.020 0.000 1.055 504 V CA 1.970 64.258 62.300 -0.020 0.000 1.038 504 V CB -0.525 31.284 31.823 -0.024 0.000 0.651 504 V HN 0.176 nan 8.190 nan 0.000 0.450 505 R N 0.539 121.023 120.500 -0.026 0.000 2.082 505 R HA -0.156 4.175 4.340 -0.015 0.000 0.228 505 R C 2.536 178.826 176.300 -0.017 0.000 1.140 505 R CA 2.184 58.270 56.100 -0.024 0.000 0.920 505 R CB -1.172 29.108 30.300 -0.034 0.000 0.828 505 R HN 0.686 nan 8.270 nan 0.000 0.430 506 T N -1.795 112.750 114.554 -0.016 0.000 2.918 506 T HA -0.109 4.232 4.350 -0.015 0.000 0.271 506 T C 1.893 176.587 174.700 -0.009 0.000 1.104 506 T CA 1.296 63.389 62.100 -0.011 0.000 1.114 506 T CB -0.444 68.418 68.868 -0.010 0.000 0.855 506 T HN 0.423 nan 8.240 nan 0.000 0.518 507 G N 0.998 109.792 108.800 -0.010 0.000 2.551 507 G HA2 0.032 3.983 3.960 -0.015 0.000 0.216 507 G HA3 0.032 3.983 3.960 -0.015 0.000 0.216 507 G C 1.577 176.473 174.900 -0.007 0.000 1.137 507 G CA -0.030 45.065 45.100 -0.008 0.000 0.798 507 G HN 0.527 nan 8.290 nan 0.000 0.536 508 K N 0.380 120.775 120.400 -0.008 0.000 2.439 508 K HA 0.053 4.364 4.320 -0.015 0.000 0.197 508 K C 0.633 177.231 176.600 -0.004 0.000 1.041 508 K CA 0.301 56.584 56.287 -0.006 0.000 0.970 508 K CB 0.189 32.684 32.500 -0.007 0.000 0.773 508 K HN 0.326 nan 8.250 nan 0.000 0.479 509 E N 0.000 120.198 120.200 -0.004 0.000 2.725 509 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 509 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 509 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 509 E HN 0.000 nan 8.360 nan 0.000 0.440