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 2i81_1_C DATA FIRST_RESID 2 DATA SEQUENCE PTYVGKEAPF FKAEAVFGDN SFGEVNLTQF IGKKYVLLYF YPLDFTFVCP DATA SEQUENCE SEIIALDKAL DAFHERNVEL LGCSVDSKYT HLAWKKTPLA KGGIGNIKHT DATA SEQUENCE LLSDITKSIS KDYNVLFDDS VSLRAFVLID MNGIVQHLLV NNLAIGRSVD DATA SEQUENCE EILRIIDAIQ HHEKYGDVCP ANWQKGKVSM KPSEEGVAQY LST 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.287 177.300 -0.021 0.000 1.155 2 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 T N 0.499 115.014 114.554 -0.065 0.000 2.856 3 T HA 0.274 4.627 4.350 0.004 0.000 0.306 3 T C 0.905 175.549 174.700 -0.095 0.000 1.062 3 T CA 0.046 62.048 62.100 -0.162 0.000 1.083 3 T CB 0.201 68.937 68.868 -0.220 0.000 0.984 3 T HN 0.451 nan 8.240 nan 0.000 0.542 4 Y N 1.827 122.125 120.300 -0.003 0.000 2.457 4 Y HA 0.511 5.063 4.550 0.003 0.000 0.263 4 Y C 0.455 176.373 175.900 0.029 0.000 1.164 4 Y CA -0.864 57.236 58.100 0.000 0.000 1.274 4 Y CB -0.339 38.099 38.460 -0.036 0.000 1.097 4 Y HN 0.170 nan 8.280 nan 0.000 0.523 5 V N 2.931 122.813 119.914 -0.052 0.000 2.485 5 V HA 0.316 4.438 4.120 0.004 0.000 0.287 5 V C 1.237 177.368 176.094 0.062 0.000 1.022 5 V CA 1.024 63.350 62.300 0.042 0.000 1.067 5 V CB 0.126 31.914 31.823 -0.058 0.000 0.967 5 V HN 0.820 nan 8.190 nan 0.000 0.479 6 G N 4.300 113.162 108.800 0.102 0.000 2.175 6 G HA2 -0.205 3.757 3.960 0.004 0.000 0.244 6 G HA3 -0.205 3.757 3.960 0.004 0.000 0.244 6 G C 0.127 175.077 174.900 0.084 0.000 0.982 6 G CA 0.330 45.476 45.100 0.077 0.000 0.641 6 G HN 0.616 nan 8.290 nan 0.000 0.527 7 K N 0.215 120.684 120.400 0.114 0.000 2.279 7 K HA 0.554 4.877 4.320 0.004 0.000 0.238 7 K C 0.012 176.686 176.600 0.122 0.000 1.084 7 K CA -0.775 55.574 56.287 0.104 0.000 0.885 7 K CB 0.991 33.550 32.500 0.099 0.000 1.319 7 K HN 0.223 nan 8.250 nan 0.000 0.494 8 E N 0.844 121.100 120.200 0.092 0.000 2.360 8 E HA 0.177 4.529 4.350 0.004 0.000 0.269 8 E C -0.661 175.978 176.600 0.065 0.000 1.022 8 E CA -0.361 56.089 56.400 0.082 0.000 0.887 8 E CB 0.825 30.561 29.700 0.060 0.000 0.990 8 E HN 0.570 nan 8.360 nan 0.000 0.426 9 A N 4.801 127.667 122.820 0.077 0.000 2.511 9 A HA 0.273 4.596 4.320 0.004 0.000 0.242 9 A C -2.008 175.540 177.584 -0.059 0.000 1.069 9 A CA -1.057 50.986 52.037 0.010 0.000 0.763 9 A CB -0.580 18.546 19.000 0.210 0.000 1.001 9 A HN 0.498 nan 8.150 nan 0.000 0.498 10 P HA 0.073 nan 4.420 nan 0.000 0.264 10 P C -0.278 177.085 177.300 0.105 0.000 1.193 10 P CA 0.137 63.109 63.100 -0.212 0.000 0.763 10 P CB 0.108 31.464 31.700 -0.573 0.000 0.810 11 F N 5.788 125.751 119.950 0.022 0.000 2.572 11 F HA 0.307 4.836 4.527 0.003 0.000 0.370 11 F C -0.274 175.629 175.800 0.171 0.000 1.103 11 F CA 0.078 58.097 58.000 0.032 0.000 1.286 11 F CB -0.134 38.856 39.000 -0.018 0.000 1.105 11 F HN 0.236 nan 8.300 nan 0.000 0.583 12 F N 4.305 123.806 119.950 -0.748 0.000 2.588 12 F HA 0.630 5.159 4.527 0.003 0.000 0.310 12 F C -1.462 173.805 175.800 -0.888 0.000 1.082 12 F CA -1.267 56.370 58.000 -0.605 0.000 0.929 12 F CB 1.540 40.453 39.000 -0.144 0.000 1.254 12 F HN 0.458 nan 8.300 nan 0.000 0.455 13 K N 2.575 122.779 120.400 -0.326 0.000 2.507 13 K HA 0.846 5.168 4.320 0.004 0.000 0.251 13 K C -1.930 174.701 176.600 0.052 0.000 0.943 13 K CA -0.831 55.369 56.287 -0.145 0.000 0.794 13 K CB 2.021 34.474 32.500 -0.079 0.000 1.188 13 K HN 1.147 nan 8.250 nan 0.000 0.428 14 A N 3.511 126.386 122.820 0.091 0.000 2.549 14 A HA 0.388 4.710 4.320 0.004 0.000 0.297 14 A C -1.137 176.450 177.584 0.004 0.000 1.061 14 A CA -0.796 51.268 52.037 0.045 0.000 0.690 14 A CB 1.128 20.149 19.000 0.035 0.000 1.287 14 A HN 0.787 nan 8.150 nan 0.000 0.402 15 E N 0.089 120.262 120.200 -0.045 0.000 2.415 15 E HA 0.416 4.768 4.350 0.004 0.000 0.262 15 E C 0.133 176.660 176.600 -0.121 0.000 1.038 15 E CA 0.587 56.927 56.400 -0.100 0.000 0.921 15 E CB 0.955 30.561 29.700 -0.157 0.000 0.950 15 E HN 0.922 nan 8.360 nan 0.000 0.438 16 A N 1.868 124.577 122.820 -0.185 0.000 2.594 16 A HA 0.469 4.791 4.320 0.004 0.000 0.295 16 A C -1.288 176.117 177.584 -0.298 0.000 1.071 16 A CA -0.700 51.200 52.037 -0.229 0.000 0.685 16 A CB 1.564 20.385 19.000 -0.298 0.000 1.285 16 A HN 0.301 nan 8.150 nan 0.000 0.405 17 V N 2.276 122.089 119.914 -0.168 0.000 2.328 17 V HA 0.397 4.519 4.120 0.004 0.000 0.278 17 V C -0.263 175.721 176.094 -0.183 0.000 1.021 17 V CA -0.130 62.113 62.300 -0.096 0.000 0.838 17 V CB 0.131 32.016 31.823 0.103 0.000 0.999 17 V HN 0.723 nan 8.190 nan 0.000 0.447 18 F N 1.956 121.932 119.950 0.044 0.000 2.373 18 F HA 0.364 4.893 4.527 0.003 0.000 0.302 18 F C 1.925 177.712 175.800 -0.023 0.000 1.247 18 F CA 0.405 58.417 58.000 0.019 0.000 1.169 18 F CB 0.354 39.371 39.000 0.029 0.000 1.309 18 F HN 0.544 nan 8.300 nan 0.000 0.537 19 G N -0.177 108.760 108.800 0.227 0.000 2.448 19 G HA2 -0.233 3.729 3.960 0.004 0.000 0.219 19 G HA3 -0.233 3.729 3.960 0.004 0.000 0.219 19 G C 0.852 175.785 174.900 0.054 0.000 1.127 19 G CA 0.878 46.031 45.100 0.087 0.000 0.766 19 G HN 0.704 nan 8.290 nan 0.000 0.552 20 D N -0.401 120.047 120.400 0.079 0.000 2.319 20 D HA 0.051 4.693 4.640 0.004 0.000 0.230 20 D C 0.697 177.000 176.300 0.005 0.000 1.094 20 D CA -0.382 53.638 54.000 0.033 0.000 0.856 20 D CB -0.484 40.331 40.800 0.026 0.000 0.915 20 D HN 0.137 nan 8.370 nan 0.000 0.517 21 N N -0.588 118.111 118.700 -0.001 0.000 2.800 21 N HA -0.184 4.558 4.740 0.004 0.000 0.250 21 N C -0.649 174.743 175.510 -0.197 0.000 1.078 21 N CA 1.107 54.108 53.050 -0.081 0.000 0.804 21 N CB -1.891 36.545 38.487 -0.085 0.000 1.135 21 N HN 0.558 nan 8.380 nan 0.000 0.565 22 S N -0.796 114.857 115.700 -0.079 0.000 2.616 22 S HA 0.666 5.139 4.470 0.004 0.000 0.277 22 S C 0.152 174.698 174.600 -0.090 0.000 1.234 22 S CA -0.810 57.317 58.200 -0.122 0.000 1.028 22 S CB 1.101 64.348 63.200 0.078 0.000 0.988 22 S HN 0.169 nan 8.310 nan 0.000 0.522 23 F N 1.003 120.953 119.950 -0.000 0.000 2.384 23 F HA 0.652 5.181 4.527 0.003 0.000 0.338 23 F C 1.350 177.117 175.800 -0.055 0.000 1.103 23 F CA 0.065 57.993 58.000 -0.121 0.000 1.157 23 F CB 1.467 40.386 39.000 -0.135 0.000 1.167 23 F HN 1.005 nan 8.300 nan 0.000 0.529 24 G N 1.539 110.325 108.800 -0.024 0.000 2.753 24 G HA2 0.462 4.424 3.960 0.004 0.000 0.303 24 G HA3 0.462 4.424 3.960 0.004 0.000 0.303 24 G C -2.047 172.841 174.900 -0.021 0.000 1.242 24 G CA -0.612 44.541 45.100 0.088 0.000 0.810 24 G HN 0.512 nan 8.290 nan 0.000 0.515 25 E N -0.678 119.593 120.200 0.119 0.000 2.278 25 E HA 0.539 4.891 4.350 0.004 0.000 0.272 25 E C -1.515 175.176 176.600 0.152 0.000 0.890 25 E CA -0.500 55.949 56.400 0.081 0.000 0.770 25 E CB 2.547 32.289 29.700 0.070 0.000 1.212 25 E HN 0.301 nan 8.360 nan 0.000 0.415 26 V N 4.885 124.878 119.914 0.132 0.000 2.513 26 V HA 0.511 4.633 4.120 0.004 0.000 0.299 26 V C -0.090 176.067 176.094 0.104 0.000 1.035 26 V CA -0.850 61.560 62.300 0.184 0.000 0.889 26 V CB 1.657 33.674 31.823 0.324 0.000 0.988 26 V HN 0.713 nan 8.190 nan 0.000 0.440 27 N N 4.172 122.847 118.700 -0.042 0.000 2.321 27 N HA 0.276 5.018 4.740 0.004 0.000 0.290 27 N C 0.403 175.660 175.510 -0.423 0.000 1.212 27 N CA -0.823 52.042 53.050 -0.309 0.000 0.767 27 N CB 2.308 40.681 38.487 -0.190 0.000 1.494 27 N HN 0.494 nan 8.380 nan 0.000 0.479 28 L N 1.006 121.703 121.223 -0.876 0.000 2.141 28 L HA -0.078 4.264 4.340 0.004 0.000 0.209 28 L C 1.407 178.249 176.870 -0.047 0.000 1.094 28 L CA 1.898 56.428 54.840 -0.517 0.000 0.763 28 L CB -1.118 40.502 42.059 -0.731 0.000 0.908 28 L HN 0.698 nan 8.230 nan 0.000 0.437 29 T N 0.463 115.011 114.554 -0.009 0.000 2.867 29 T HA -0.221 4.131 4.350 0.004 0.000 0.268 29 T C 1.716 176.378 174.700 -0.063 0.000 1.057 29 T CA 1.523 63.645 62.100 0.036 0.000 1.136 29 T CB -0.200 68.720 68.868 0.088 0.000 0.874 29 T HN 0.629 nan 8.240 nan 0.000 0.466 30 Q N 0.330 120.000 119.800 -0.218 0.000 2.437 30 Q HA -0.020 4.322 4.340 0.004 0.000 0.210 30 Q C 1.263 177.001 176.000 -0.438 0.000 0.972 30 Q CA 1.224 56.808 55.803 -0.366 0.000 0.903 30 Q CB -0.571 27.863 28.738 -0.507 0.000 0.967 30 Q HN 0.550 nan 8.270 nan 0.000 0.486 31 F N 0.460 120.409 119.950 -0.001 0.000 2.746 31 F HA 0.309 4.838 4.527 0.003 0.000 0.297 31 F C 1.037 176.829 175.800 -0.013 0.000 1.113 31 F CA -0.803 57.201 58.000 0.006 0.000 1.367 31 F CB 0.525 39.540 39.000 0.025 0.000 1.111 31 F HN -0.002 nan 8.300 nan 0.000 0.590 32 I N 1.001 121.641 120.570 0.117 0.000 2.683 32 I HA 0.137 4.309 4.170 0.004 0.000 0.286 32 I C 1.326 177.457 176.117 0.023 0.000 1.175 32 I CA 0.785 62.121 61.300 0.060 0.000 1.429 32 I CB 0.273 38.298 38.000 0.041 0.000 1.371 32 I HN 0.453 nan 8.210 nan 0.000 0.569 33 G N 5.354 114.153 108.800 -0.002 0.000 2.168 33 G HA2 -0.316 3.646 3.960 0.004 0.000 0.257 33 G HA3 -0.316 3.646 3.960 0.004 0.000 0.257 33 G C 0.659 175.554 174.900 -0.009 0.000 0.997 33 G CA 0.853 45.943 45.100 -0.018 0.000 0.708 33 G HN 0.743 nan 8.290 nan 0.000 0.520 34 K N -1.653 118.752 120.400 0.010 0.000 2.735 34 K HA 0.203 4.525 4.320 0.004 0.000 0.197 34 K C 0.570 177.211 176.600 0.069 0.000 1.468 34 K CA 0.139 56.454 56.287 0.047 0.000 1.109 34 K CB 0.639 33.184 32.500 0.076 0.000 1.732 34 K HN 0.143 nan 8.250 nan 0.000 0.541 35 K N 0.829 121.290 120.400 0.102 0.000 2.477 35 K HA 0.345 4.667 4.320 0.004 0.000 0.255 35 K C -1.203 175.393 176.600 -0.007 0.000 0.952 35 K CA -0.653 55.703 56.287 0.115 0.000 0.826 35 K CB 1.727 34.364 32.500 0.228 0.000 1.331 35 K HN -0.079 nan 8.250 nan 0.000 0.437 36 Y N -0.003 120.324 120.300 0.044 0.000 2.326 36 Y HA 0.216 4.768 4.550 0.003 0.000 0.333 36 Y C 0.626 176.477 175.900 -0.081 0.000 1.240 36 Y CA -0.480 57.629 58.100 0.015 0.000 1.365 36 Y CB 0.876 39.354 38.460 0.030 0.000 1.289 36 Y HN 0.050 nan 8.280 nan 0.000 0.548 37 V N 4.459 124.413 119.914 0.067 0.000 2.407 37 V HA 0.208 4.330 4.120 0.004 0.000 0.291 37 V C -0.530 175.549 176.094 -0.026 0.000 1.018 37 V CA -0.921 61.318 62.300 -0.102 0.000 0.842 37 V CB 1.663 33.401 31.823 -0.142 0.000 0.996 37 V HN 0.606 nan 8.190 nan 0.000 0.426 38 L N 6.163 127.323 121.223 -0.106 0.000 2.315 38 L HA 0.478 4.821 4.340 0.004 0.000 0.278 38 L C -0.365 176.463 176.870 -0.070 0.000 1.088 38 L CA -0.288 54.503 54.840 -0.083 0.000 0.899 38 L CB 0.674 42.599 42.059 -0.222 0.000 1.277 38 L HN 0.570 nan 8.230 nan 0.000 0.431 39 L N 5.632 126.822 121.223 -0.056 0.000 2.313 39 L HA 0.255 4.597 4.340 0.004 0.000 0.282 39 L C -0.888 175.958 176.870 -0.040 0.000 1.092 39 L CA -0.423 54.281 54.840 -0.226 0.000 0.831 39 L CB 0.566 42.376 42.059 -0.414 0.000 1.159 39 L HN 0.502 nan 8.230 nan 0.000 0.442 40 Y N 2.997 123.164 120.300 -0.221 0.000 2.425 40 Y HA 0.627 5.179 4.550 0.004 0.000 0.344 40 Y C -1.490 174.249 175.900 -0.269 0.000 0.969 40 Y CA -1.466 56.602 58.100 -0.054 0.000 1.052 40 Y CB 0.940 39.532 38.460 0.221 0.000 1.215 40 Y HN 0.261 nan 8.280 nan 0.000 0.451 41 F N 4.094 124.049 119.950 0.009 0.000 2.458 41 F HA 0.607 5.136 4.527 0.003 0.000 0.330 41 F C -0.618 175.251 175.800 0.115 0.000 1.082 41 F CA -0.921 57.036 58.000 -0.072 0.000 0.995 41 F CB 1.498 40.429 39.000 -0.116 0.000 1.170 41 F HN 0.622 nan 8.300 nan 0.000 0.478 42 Y N 1.043 121.425 120.300 0.136 0.000 2.534 42 Y HA 0.535 5.087 4.550 0.003 0.000 0.345 42 Y C -2.626 173.316 175.900 0.070 0.000 1.031 42 Y CA -2.932 55.230 58.100 0.103 0.000 1.022 42 Y CB 0.840 39.381 38.460 0.136 0.000 1.292 42 Y HN 0.219 nan 8.280 nan 0.000 0.459 43 P HA -0.090 nan 4.420 nan 0.000 0.208 43 P C -0.268 176.980 177.300 -0.087 0.000 1.195 43 P CA 1.423 64.511 63.100 -0.019 0.000 0.927 43 P CB 0.980 32.685 31.700 0.008 0.000 0.778 44 L N -1.639 119.575 121.223 -0.014 0.000 2.350 44 L HA 0.311 4.653 4.340 0.004 0.000 0.260 44 L C 1.153 177.955 176.870 -0.115 0.000 1.015 44 L CA -0.898 53.886 54.840 -0.095 0.000 0.821 44 L CB 1.758 43.734 42.059 -0.138 0.000 1.370 44 L HN -0.254 nan 8.230 nan 0.000 0.416 45 D N 0.979 121.189 120.400 -0.316 0.000 2.083 45 D HA -0.095 4.548 4.640 0.004 0.000 0.199 45 D C 0.708 175.943 176.300 -1.775 0.000 0.980 45 D CA 2.023 55.363 54.000 -1.100 0.000 0.851 45 D CB -0.007 40.310 40.800 -0.805 0.000 0.997 45 D HN 0.285 nan 8.370 nan 0.000 0.449 46 F N 0.901 120.266 119.950 -0.975 0.000 2.705 46 F HA 0.170 4.699 4.527 0.004 0.000 0.355 46 F C 1.280 176.803 175.800 -0.461 0.000 1.172 46 F CA -0.165 57.419 58.000 -0.693 0.000 1.332 46 F CB -0.661 38.101 39.000 -0.397 0.000 1.621 46 F HN -0.069 nan 8.300 nan 0.000 0.605 47 T N -3.740 110.565 114.554 -0.416 0.000 2.548 47 T HA 0.451 4.803 4.350 0.004 0.000 0.214 47 T C 0.693 175.153 174.700 -0.400 0.000 0.873 47 T CA -0.201 61.419 62.100 -0.801 0.000 1.180 47 T CB 0.536 68.916 68.868 -0.814 0.000 1.960 47 T HN -0.047 nan 8.240 nan 0.000 0.505 48 F N -0.426 119.590 119.950 0.110 0.000 2.495 48 F HA 0.425 4.954 4.527 0.003 0.000 0.271 48 F C 2.560 178.417 175.800 0.095 0.000 0.889 48 F CA -0.378 57.682 58.000 0.100 0.000 1.129 48 F CB -0.963 38.078 39.000 0.068 0.000 1.169 48 F HN 0.218 nan 8.300 nan 0.000 0.781 49 V N -0.081 119.982 119.914 0.248 0.000 2.427 49 V HA -0.236 3.886 4.120 0.004 0.000 0.248 49 V C 2.339 178.501 176.094 0.113 0.000 1.051 49 V CA 1.522 63.911 62.300 0.148 0.000 1.048 49 V CB -1.060 30.829 31.823 0.109 0.000 0.666 49 V HN 0.536 nan 8.190 nan 0.000 0.456 50 C N 0.727 120.106 119.300 0.131 0.000 2.367 50 C HA -0.131 4.331 4.460 0.004 0.000 0.276 50 C C 0.876 175.899 174.990 0.056 0.000 1.195 50 C CA 1.769 60.854 59.018 0.111 0.000 1.756 50 C CB -2.268 25.598 27.740 0.210 0.000 2.046 50 C HN 0.501 nan 8.230 nan 0.000 0.453 51 P HA -0.116 nan 4.420 nan 0.000 0.216 51 P C 1.762 179.005 177.300 -0.094 0.000 1.153 51 P CA 2.917 65.970 63.100 -0.078 0.000 0.848 51 P CB -0.376 31.339 31.700 0.024 0.000 0.787 52 S N 0.546 116.241 115.700 -0.008 0.000 2.380 52 S HA -0.252 4.220 4.470 0.004 0.000 0.229 52 S C 1.980 176.557 174.600 -0.038 0.000 1.043 52 S CA 1.558 59.751 58.200 -0.013 0.000 1.038 52 S CB -1.434 61.781 63.200 0.024 0.000 0.872 52 S HN 0.247 nan 8.310 nan 0.000 0.456 53 E N 1.135 121.309 120.200 -0.044 0.000 2.047 53 E HA -0.025 4.327 4.350 0.004 0.000 0.191 53 E C 2.204 178.727 176.600 -0.129 0.000 0.987 53 E CA 1.471 57.826 56.400 -0.075 0.000 0.799 53 E CB -0.389 29.265 29.700 -0.077 0.000 0.752 53 E HN 0.605 nan 8.360 nan 0.000 0.449 54 I N 0.904 121.389 120.570 -0.142 0.000 2.286 54 I HA -0.254 3.918 4.170 0.004 0.000 0.248 54 I C 2.310 178.390 176.117 -0.062 0.000 1.115 54 I CA 1.036 62.272 61.300 -0.107 0.000 1.392 54 I CB -0.215 37.649 38.000 -0.227 0.000 1.065 54 I HN 0.083 nan 8.210 nan 0.000 0.418 55 I N 0.786 121.288 120.570 -0.114 0.000 2.286 55 I HA -0.214 3.958 4.170 0.004 0.000 0.245 55 I C 2.781 178.876 176.117 -0.037 0.000 1.104 55 I CA 1.223 62.474 61.300 -0.083 0.000 1.397 55 I CB -0.467 37.470 38.000 -0.105 0.000 1.072 55 I HN 0.128 nan 8.210 nan 0.000 0.417 56 A N 0.751 123.546 122.820 -0.041 0.000 1.933 56 A HA -0.137 4.185 4.320 0.004 0.000 0.218 56 A C 2.286 179.866 177.584 -0.007 0.000 1.175 56 A CA 1.448 53.471 52.037 -0.023 0.000 0.628 56 A CB -0.783 18.205 19.000 -0.021 0.000 0.814 56 A HN 0.392 nan 8.150 nan 0.000 0.444 57 L N -1.173 120.028 121.223 -0.036 0.000 2.156 57 L HA -0.115 4.227 4.340 0.004 0.000 0.208 57 L C 2.188 179.074 176.870 0.027 0.000 1.095 57 L CA 1.483 56.299 54.840 -0.039 0.000 0.770 57 L CB -0.319 41.553 42.059 -0.312 0.000 0.914 57 L HN 0.361 nan 8.230 nan 0.000 0.439 58 D N -0.241 120.206 120.400 0.077 0.000 2.194 58 D HA -0.148 4.494 4.640 0.004 0.000 0.204 58 D C 2.085 178.445 176.300 0.101 0.000 0.964 58 D CA 0.760 54.858 54.000 0.162 0.000 0.846 58 D CB 0.286 41.189 40.800 0.172 0.000 0.962 58 D HN -0.113 nan 8.370 nan 0.000 0.490 59 K N -0.042 120.390 120.400 0.053 0.000 2.152 59 K HA 0.056 4.378 4.320 0.004 0.000 0.206 59 K C 1.406 178.025 176.600 0.033 0.000 1.048 59 K CA 1.125 57.430 56.287 0.030 0.000 0.933 59 K CB -0.141 32.362 32.500 0.004 0.000 0.721 59 K HN 0.115 nan 8.250 nan 0.000 0.447 60 A N 0.106 122.955 122.820 0.047 0.000 2.415 60 A HA 0.145 4.467 4.320 0.004 0.000 0.248 60 A C 1.522 179.153 177.584 0.079 0.000 1.299 60 A CA -0.163 51.873 52.037 -0.002 0.000 0.899 60 A CB -0.454 18.490 19.000 -0.093 0.000 0.997 60 A HN 0.225 nan 8.150 nan 0.000 0.506 61 L N -0.590 120.740 121.223 0.177 0.000 2.081 61 L HA -0.219 4.123 4.340 0.004 0.000 0.212 61 L C 1.704 178.698 176.870 0.207 0.000 1.080 61 L CA 1.844 56.827 54.840 0.237 0.000 0.754 61 L CB -0.289 41.884 42.059 0.190 0.000 0.893 61 L HN 0.418 nan 8.230 nan 0.000 0.433 62 D N -0.108 120.389 120.400 0.161 0.000 2.149 62 D HA -0.177 4.465 4.640 0.004 0.000 0.198 62 D C 2.124 178.466 176.300 0.071 0.000 0.990 62 D CA 1.438 55.531 54.000 0.155 0.000 0.839 62 D CB 0.082 40.929 40.800 0.078 0.000 0.948 62 D HN 0.428 nan 8.370 nan 0.000 0.460 63 A N 0.086 122.865 122.820 -0.069 0.000 1.972 63 A HA -0.129 4.193 4.320 0.004 0.000 0.219 63 A C 2.047 179.481 177.584 -0.251 0.000 1.169 63 A CA 0.887 52.799 52.037 -0.208 0.000 0.635 63 A CB -0.865 17.916 19.000 -0.366 0.000 0.810 63 A HN 0.161 nan 8.150 nan 0.000 0.446 64 F N -1.026 118.872 119.950 -0.087 0.000 2.163 64 F HA -0.081 4.448 4.527 0.004 0.000 0.297 64 F C 2.341 178.096 175.800 -0.076 0.000 1.094 64 F CA 1.658 59.579 58.000 -0.131 0.000 1.290 64 F CB -0.587 38.280 39.000 -0.221 0.000 1.017 64 F HN 0.297 nan 8.300 nan 0.000 0.483 65 H N -0.463 118.713 119.070 0.178 0.000 2.422 65 H HA -0.149 4.409 4.556 0.003 0.000 0.298 65 H C 1.975 177.348 175.328 0.074 0.000 1.098 65 H CA 1.479 57.595 56.048 0.114 0.000 1.315 65 H CB -0.041 29.776 29.762 0.091 0.000 1.382 65 H HN 0.321 nan 8.280 nan 0.000 0.523 66 E N 0.236 120.529 120.200 0.155 0.000 2.208 66 E HA -0.089 4.263 4.350 0.004 0.000 0.193 66 E C 1.567 178.199 176.600 0.053 0.000 0.988 66 E CA 0.441 56.887 56.400 0.077 0.000 0.828 66 E CB 0.195 29.909 29.700 0.023 0.000 0.763 66 E HN 0.342 nan 8.360 nan 0.000 0.478 67 R N 0.644 121.165 120.500 0.035 0.000 2.356 67 R HA 0.111 4.453 4.340 0.004 0.000 0.234 67 R C 0.131 176.459 176.300 0.047 0.000 0.929 67 R CA -0.016 56.079 56.100 -0.009 0.000 1.084 67 R CB -0.098 30.151 30.300 -0.086 0.000 1.105 67 R HN 0.147 nan 8.270 nan 0.000 0.515 68 N N 0.245 119.030 118.700 0.142 0.000 2.735 68 N HA -0.180 4.562 4.740 0.004 0.000 0.248 68 N C -1.076 174.600 175.510 0.276 0.000 1.083 68 N CA 0.465 53.651 53.050 0.226 0.000 0.703 68 N CB -0.405 38.243 38.487 0.269 0.000 1.005 68 N HN 0.083 nan 8.380 nan 0.000 0.550 69 V N 1.160 121.182 119.914 0.181 0.000 2.417 69 V HA 0.436 4.558 4.120 0.004 0.000 0.291 69 V C -0.065 176.021 176.094 -0.012 0.000 1.024 69 V CA -0.627 61.754 62.300 0.135 0.000 0.861 69 V CB 1.757 33.653 31.823 0.121 0.000 0.985 69 V HN 0.291 nan 8.190 nan 0.000 0.436 70 E N 5.483 125.624 120.200 -0.098 0.000 2.257 70 E HA 0.290 4.642 4.350 0.004 0.000 0.278 70 E C -0.713 175.706 176.600 -0.302 0.000 1.049 70 E CA 0.024 56.295 56.400 -0.214 0.000 0.876 70 E CB 0.997 30.448 29.700 -0.415 0.000 1.035 70 E HN 0.807 nan 8.360 nan 0.000 0.419 71 L N 6.562 127.580 121.223 -0.342 0.000 2.281 71 L HA 0.348 4.690 4.340 0.004 0.000 0.285 71 L C -1.016 175.731 176.870 -0.206 0.000 1.074 71 L CA -0.517 54.056 54.840 -0.445 0.000 0.817 71 L CB 0.296 41.912 42.059 -0.739 0.000 1.168 71 L HN 0.617 nan 8.230 nan 0.000 0.434 72 L N 4.949 126.069 121.223 -0.172 0.000 2.404 72 L HA 0.483 4.826 4.340 0.004 0.000 0.272 72 L C 0.347 176.927 176.870 -0.483 0.000 0.980 72 L CA -0.516 54.211 54.840 -0.189 0.000 0.836 72 L CB 1.834 43.763 42.059 -0.218 0.000 1.238 72 L HN 0.581 nan 8.230 nan 0.000 0.408 73 G N 1.125 109.592 108.800 -0.556 0.000 2.420 73 G HA2 0.494 4.457 3.960 0.004 0.000 0.284 73 G HA3 0.494 4.457 3.960 0.004 0.000 0.284 73 G C -1.149 173.370 174.900 -0.635 0.000 1.177 73 G CA -0.260 44.167 45.100 -1.121 0.000 0.841 73 G HN 0.628 nan 8.290 nan 0.000 0.527 74 C N 1.648 120.556 119.300 -0.654 0.000 2.701 74 C HA 0.857 5.319 4.460 0.004 0.000 0.336 74 C C -0.066 174.579 174.990 -0.575 0.000 1.123 74 C CA -0.147 58.525 59.018 -0.577 0.000 1.326 74 C CB 0.446 27.624 27.740 -0.938 0.000 1.833 74 C HN 1.228 nan 8.230 nan 0.000 0.473 75 S N 3.305 118.745 115.700 -0.434 0.000 2.638 75 S HA 0.562 5.034 4.470 0.004 0.000 0.274 75 S C 0.152 174.629 174.600 -0.205 0.000 1.157 75 S CA -0.453 57.457 58.200 -0.483 0.000 0.826 75 S CB 1.176 63.803 63.200 -0.955 0.000 1.139 75 S HN 0.783 nan 8.310 nan 0.000 0.474 76 V N 1.307 121.119 119.914 -0.169 0.000 2.913 76 V HA -0.030 4.092 4.120 0.004 0.000 0.260 76 V C 0.650 176.659 176.094 -0.141 0.000 1.098 76 V CA 1.346 63.578 62.300 -0.113 0.000 1.121 76 V CB -1.045 30.731 31.823 -0.078 0.000 0.714 76 V HN 0.756 nan 8.190 nan 0.000 0.487 77 D N 1.069 121.359 120.400 -0.182 0.000 2.400 77 D HA 0.104 4.746 4.640 0.004 0.000 0.238 77 D C 0.686 176.758 176.300 -0.379 0.000 1.157 77 D CA 0.436 54.294 54.000 -0.236 0.000 0.889 77 D CB 0.966 41.643 40.800 -0.205 0.000 1.199 77 D HN 0.446 nan 8.370 nan 0.000 0.436 78 S N 0.567 116.106 115.700 -0.268 0.000 2.589 78 S HA 0.020 4.492 4.470 0.004 0.000 0.265 78 S C 1.239 175.600 174.600 -0.399 0.000 1.342 78 S CA -0.517 57.541 58.200 -0.237 0.000 1.005 78 S CB 1.202 64.382 63.200 -0.034 0.000 0.909 78 S HN 0.538 nan 8.310 nan 0.000 0.555 79 K N 0.054 120.231 120.400 -0.372 0.000 2.147 79 K HA -0.163 4.159 4.320 0.004 0.000 0.205 79 K C 1.417 177.900 176.600 -0.196 0.000 1.049 79 K CA 1.506 57.569 56.287 -0.374 0.000 0.936 79 K CB -0.713 31.385 32.500 -0.670 0.000 0.722 79 K HN 0.709 nan 8.250 nan 0.000 0.446 80 Y N 2.499 122.746 120.300 -0.088 0.000 2.293 80 Y HA -0.114 4.438 4.550 0.004 0.000 0.291 80 Y C 2.639 178.628 175.900 0.148 0.000 1.137 80 Y CA 1.537 59.692 58.100 0.091 0.000 1.202 80 Y CB -0.523 37.950 38.460 0.022 0.000 0.990 80 Y HN 0.101 nan 8.280 nan 0.000 0.537 81 T N -1.402 113.281 114.554 0.215 0.000 2.777 81 T HA -0.163 4.189 4.350 0.004 0.000 0.266 81 T C 1.422 176.319 174.700 0.329 0.000 1.040 81 T CA 1.629 63.876 62.100 0.245 0.000 1.141 81 T CB -0.340 68.596 68.868 0.114 0.000 0.868 81 T HN 0.352 nan 8.240 nan 0.000 0.444 82 H N 0.786 119.971 119.070 0.191 0.000 2.319 82 H HA 0.017 4.575 4.556 0.004 0.000 0.299 82 H C 2.213 177.672 175.328 0.219 0.000 1.092 82 H CA 0.950 57.122 56.048 0.207 0.000 1.302 82 H CB -0.886 28.953 29.762 0.128 0.000 1.373 82 H HN 0.160 nan 8.280 nan 0.000 0.497 83 L N 0.582 122.020 121.223 0.358 0.000 2.046 83 L HA -0.084 4.258 4.340 0.004 0.000 0.208 83 L C 2.456 179.483 176.870 0.263 0.000 1.077 83 L CA 1.832 56.831 54.840 0.264 0.000 0.747 83 L CB -0.859 41.373 42.059 0.289 0.000 0.896 83 L HN 0.225 nan 8.230 nan 0.000 0.432 84 A N -1.602 121.424 122.820 0.345 0.000 1.972 84 A HA -0.266 4.056 4.320 0.004 0.000 0.219 84 A C 2.098 179.978 177.584 0.493 0.000 1.169 84 A CA 1.628 53.900 52.037 0.391 0.000 0.635 84 A CB -1.305 17.956 19.000 0.434 0.000 0.810 84 A HN 0.723 nan 8.150 nan 0.000 0.446 85 W N 0.913 122.311 121.300 0.165 0.000 2.436 85 W HA 0.011 4.673 4.660 0.004 0.000 0.284 85 W C 1.895 178.379 176.519 -0.059 0.000 1.225 85 W CA 1.205 58.469 57.345 -0.134 0.000 1.271 85 W CB -0.105 29.061 29.460 -0.490 0.000 1.114 85 W HN 0.314 nan 8.180 nan 0.000 0.559 86 K N -0.178 120.267 120.400 0.074 0.000 2.103 86 K HA -0.098 4.224 4.320 0.004 0.000 0.204 86 K C 1.739 178.339 176.600 -0.001 0.000 1.052 86 K CA 1.158 57.410 56.287 -0.058 0.000 0.945 86 K CB -0.241 32.236 32.500 -0.038 0.000 0.722 86 K HN 0.018 nan 8.250 nan 0.000 0.443 87 K N 0.793 121.245 120.400 0.088 0.000 2.525 87 K HA 0.020 4.342 4.320 0.004 0.000 0.192 87 K C -0.047 176.621 176.600 0.114 0.000 1.029 87 K CA 0.475 56.817 56.287 0.091 0.000 1.029 87 K CB 0.309 32.877 32.500 0.113 0.000 0.814 87 K HN 0.039 nan 8.250 nan 0.000 0.503 88 T N 3.029 117.670 114.554 0.145 0.000 2.795 88 T HA 0.255 4.607 4.350 0.004 0.000 0.282 88 T C -2.571 172.179 174.700 0.083 0.000 0.980 88 T CA -1.872 60.337 62.100 0.181 0.000 1.012 88 T CB 1.676 70.776 68.868 0.386 0.000 0.936 88 T HN -0.113 nan 8.240 nan 0.000 0.457 89 P HA 0.195 nan 4.420 nan 0.000 0.275 89 P C 1.207 178.529 177.300 0.036 0.000 1.228 89 P CA -0.592 62.530 63.100 0.036 0.000 0.786 89 P CB 0.558 32.284 31.700 0.043 0.000 0.927 90 L N 1.569 122.790 121.223 -0.003 0.000 2.137 90 L HA -0.264 4.078 4.340 0.004 0.000 0.213 90 L C 2.039 178.933 176.870 0.040 0.000 1.085 90 L CA 2.551 57.389 54.840 -0.003 0.000 0.760 90 L CB -1.534 40.512 42.059 -0.022 0.000 0.893 90 L HN 0.457 nan 8.230 nan 0.000 0.434 91 A N -1.109 121.737 122.820 0.044 0.000 2.168 91 A HA -0.116 4.206 4.320 0.004 0.000 0.215 91 A C 2.031 179.663 177.584 0.080 0.000 1.152 91 A CA 0.953 53.023 52.037 0.054 0.000 0.716 91 A CB -0.124 18.901 19.000 0.041 0.000 0.794 91 A HN 0.278 nan 8.150 nan 0.000 0.465 92 K N -1.560 118.903 120.400 0.105 0.000 2.374 92 K HA 0.243 4.566 4.320 0.004 0.000 0.202 92 K C 0.755 177.483 176.600 0.213 0.000 1.040 92 K CA 0.598 56.971 56.287 0.143 0.000 1.085 92 K CB 0.624 33.211 32.500 0.145 0.000 0.873 92 K HN 0.629 nan 8.250 nan 0.000 0.539 93 G N 1.326 110.251 108.800 0.209 0.000 2.134 93 G HA2 -0.197 3.765 3.960 0.004 0.000 0.209 93 G HA3 -0.197 3.765 3.960 0.004 0.000 0.209 93 G C 0.347 175.481 174.900 0.389 0.000 0.993 93 G CA -0.134 45.142 45.100 0.294 0.000 0.669 93 G HN 0.446 nan 8.290 nan 0.000 0.519 94 G N -0.545 108.378 108.800 0.204 0.000 2.502 94 G HA2 0.689 4.651 3.960 0.004 0.000 0.305 94 G HA3 0.689 4.651 3.960 0.004 0.000 0.305 94 G C 1.204 175.852 174.900 -0.420 0.000 1.190 94 G CA -0.357 44.715 45.100 -0.048 0.000 0.933 94 G HN 0.968 nan 8.290 nan 0.000 0.503 95 I N -1.869 118.163 120.570 -0.896 0.000 3.645 95 I HA 0.432 4.604 4.170 0.004 0.000 0.300 95 I C 1.235 177.105 176.117 -0.413 0.000 1.260 95 I CA 0.320 61.166 61.300 -0.758 0.000 1.365 95 I CB -0.515 36.810 38.000 -1.124 0.000 1.077 95 I HN 0.907 nan 8.210 nan 0.000 0.439 96 G N 2.513 111.124 108.800 -0.315 0.000 2.645 96 G HA2 -0.330 3.632 3.960 0.004 0.000 0.239 96 G HA3 -0.330 3.632 3.960 0.004 0.000 0.239 96 G C -0.222 174.577 174.900 -0.168 0.000 1.331 96 G CA 0.149 45.145 45.100 -0.174 0.000 0.890 96 G HN 0.544 nan 8.290 nan 0.000 0.572 97 N N 0.973 119.607 118.700 -0.109 0.000 3.124 97 N HA 0.285 5.027 4.740 0.004 0.000 0.284 97 N C 0.784 176.234 175.510 -0.100 0.000 1.209 97 N CA 0.025 53.022 53.050 -0.089 0.000 1.149 97 N CB -0.531 37.925 38.487 -0.051 0.000 1.434 97 N HN 0.653 nan 8.380 nan 0.000 0.529 98 I N -0.778 119.698 120.570 -0.157 0.000 2.720 98 I HA 0.167 4.339 4.170 0.004 0.000 0.287 98 I C 1.004 177.032 176.117 -0.148 0.000 1.090 98 I CA -0.096 61.101 61.300 -0.172 0.000 1.384 98 I CB 0.905 38.727 38.000 -0.297 0.000 1.420 98 I HN -0.037 nan 8.210 nan 0.000 0.575 99 K N 1.700 122.058 120.400 -0.069 0.000 2.352 99 K HA 0.104 4.426 4.320 0.004 0.000 0.194 99 K C 0.418 177.054 176.600 0.061 0.000 1.038 99 K CA 0.129 56.426 56.287 0.017 0.000 1.023 99 K CB -0.083 32.468 32.500 0.085 0.000 0.840 99 K HN 0.803 nan 8.250 nan 0.000 0.519 100 H N -0.613 118.482 119.070 0.042 0.000 2.509 100 H HA 0.224 4.782 4.556 0.004 0.000 0.359 100 H C -0.541 174.818 175.328 0.051 0.000 1.253 100 H CA -0.228 55.846 56.048 0.043 0.000 1.373 100 H CB 0.475 30.226 29.762 -0.018 0.000 1.555 100 H HN -0.274 nan 8.280 nan 0.000 0.586 101 T N 2.134 116.799 114.554 0.186 0.000 2.907 101 T HA 0.316 4.669 4.350 0.004 0.000 0.298 101 T C 0.480 175.185 174.700 0.009 0.000 1.017 101 T CA -0.512 61.655 62.100 0.112 0.000 1.118 101 T CB 0.254 69.263 68.868 0.235 0.000 0.948 101 T HN 0.320 nan 8.240 nan 0.000 0.531 102 L N 3.872 125.032 121.223 -0.107 0.000 2.319 102 L HA 0.454 4.796 4.340 0.004 0.000 0.281 102 L C -0.161 176.649 176.870 -0.100 0.000 1.005 102 L CA -0.752 53.974 54.840 -0.190 0.000 0.828 102 L CB 0.988 42.806 42.059 -0.402 0.000 1.227 102 L HN 0.409 nan 8.230 nan 0.000 0.415 103 L N 1.944 123.096 121.223 -0.118 0.000 2.417 103 L HA 0.293 4.635 4.340 0.004 0.000 0.268 103 L C 0.668 177.573 176.870 0.058 0.000 1.158 103 L CA 0.029 54.825 54.840 -0.073 0.000 0.819 103 L CB 1.360 43.301 42.059 -0.196 0.000 1.112 103 L HN 0.546 nan 8.230 nan 0.000 0.458 104 S N 0.693 116.391 115.700 -0.003 0.000 2.448 104 S HA 0.147 4.619 4.470 0.004 0.000 0.320 104 S C -0.386 174.156 174.600 -0.096 0.000 1.071 104 S CA -0.741 57.410 58.200 -0.083 0.000 1.113 104 S CB 0.557 63.639 63.200 -0.196 0.000 0.972 104 S HN 0.581 nan 8.310 nan 0.000 0.465 105 D N 4.953 125.296 120.400 -0.095 0.000 2.767 105 D HA 0.175 4.817 4.640 0.004 0.000 0.241 105 D C 0.903 177.166 176.300 -0.062 0.000 1.187 105 D CA -0.372 53.590 54.000 -0.063 0.000 0.999 105 D CB -0.125 40.656 40.800 -0.032 0.000 1.042 105 D HN 0.550 nan 8.370 nan 0.000 0.510 106 I N 1.103 121.632 120.570 -0.069 0.000 2.546 106 I HA -0.137 4.035 4.170 0.004 0.000 0.255 106 I C 2.102 178.196 176.117 -0.038 0.000 1.163 106 I CA 1.384 62.645 61.300 -0.065 0.000 1.457 106 I CB -0.012 37.946 38.000 -0.072 0.000 1.092 106 I HN 0.345 nan 8.210 nan 0.000 0.434 107 T N -3.361 111.180 114.554 -0.021 0.000 3.081 107 T HA 0.067 4.419 4.350 0.004 0.000 0.255 107 T C 1.229 175.928 174.700 -0.002 0.000 1.113 107 T CA 0.486 62.582 62.100 -0.007 0.000 1.082 107 T CB -0.186 68.686 68.868 0.007 0.000 0.939 107 T HN 0.424 nan 8.240 nan 0.000 0.506 108 K N 0.189 120.588 120.400 -0.002 0.000 3.547 108 K HA -0.230 4.092 4.320 0.004 0.000 0.309 108 K C 1.574 178.189 176.600 0.026 0.000 1.324 108 K CA 0.954 57.245 56.287 0.005 0.000 0.988 108 K CB -2.349 30.148 32.500 -0.006 0.000 1.261 108 K HN 0.655 nan 8.250 nan 0.000 0.444 109 S N 0.529 116.251 115.700 0.037 0.000 2.402 109 S HA -0.099 4.373 4.470 0.004 0.000 0.229 109 S C 1.776 176.433 174.600 0.095 0.000 1.021 109 S CA 1.089 59.323 58.200 0.057 0.000 0.974 109 S CB -0.156 63.081 63.200 0.061 0.000 0.800 109 S HN 0.242 nan 8.310 nan 0.000 0.484 110 I N 2.497 123.137 120.570 0.117 0.000 2.252 110 I HA -0.056 4.116 4.170 0.004 0.000 0.245 110 I C 2.627 178.889 176.117 0.243 0.000 1.102 110 I CA 0.939 62.362 61.300 0.206 0.000 1.385 110 I CB -2.016 36.060 38.000 0.126 0.000 1.064 110 I HN 0.300 nan 8.210 nan 0.000 0.414 111 S N 0.980 116.754 115.700 0.123 0.000 2.368 111 S HA -0.160 4.312 4.470 0.004 0.000 0.225 111 S C 1.957 176.533 174.600 -0.041 0.000 1.030 111 S CA 1.213 59.367 58.200 -0.076 0.000 0.999 111 S CB -0.182 62.973 63.200 -0.075 0.000 0.844 111 S HN 0.440 nan 8.310 nan 0.000 0.459 112 K N 0.894 121.303 120.400 0.015 0.000 2.057 112 K HA -0.110 4.212 4.320 0.004 0.000 0.207 112 K C 1.609 178.229 176.600 0.034 0.000 1.049 112 K CA 1.504 57.801 56.287 0.018 0.000 0.931 112 K CB -0.224 32.288 32.500 0.021 0.000 0.714 112 K HN 0.209 nan 8.250 nan 0.000 0.440 113 D N -0.286 120.149 120.400 0.058 0.000 2.178 113 D HA -0.117 4.525 4.640 0.004 0.000 0.202 113 D C 1.084 177.318 176.300 -0.110 0.000 0.974 113 D CA 1.172 55.170 54.000 -0.003 0.000 0.841 113 D CB -0.025 40.783 40.800 0.014 0.000 0.953 113 D HN 0.232 nan 8.370 nan 0.000 0.478 114 Y N 0.353 120.621 120.300 -0.053 0.000 2.470 114 Y HA 0.119 4.671 4.550 0.003 0.000 0.284 114 Y C -0.026 175.933 175.900 0.098 0.000 1.188 114 Y CA -0.241 57.831 58.100 -0.046 0.000 1.269 114 Y CB -0.761 37.627 38.460 -0.120 0.000 1.094 114 Y HN -0.105 nan 8.280 nan 0.000 0.518 115 N N -0.911 117.869 118.700 0.135 0.000 2.705 115 N HA -0.180 4.562 4.740 0.004 0.000 0.255 115 N C 0.095 175.611 175.510 0.008 0.000 1.008 115 N CA 0.723 53.819 53.050 0.075 0.000 0.742 115 N CB -1.286 37.264 38.487 0.104 0.000 0.906 115 N HN 0.293 nan 8.380 nan 0.000 0.541 116 V N -3.902 115.955 119.914 -0.095 0.000 3.330 116 V HA 0.299 4.421 4.120 0.004 0.000 0.309 116 V C 0.619 176.645 176.094 -0.112 0.000 1.481 116 V CA -0.380 61.822 62.300 -0.164 0.000 1.068 116 V CB 0.397 31.972 31.823 -0.413 0.000 0.935 116 V HN 0.328 nan 8.190 nan 0.000 0.453 117 L N 2.117 123.301 121.223 -0.066 0.000 2.410 117 L HA 0.399 4.742 4.340 0.004 0.000 0.273 117 L C -0.583 176.329 176.870 0.069 0.000 1.144 117 L CA -0.170 54.664 54.840 -0.011 0.000 0.863 117 L CB 1.157 43.202 42.059 -0.023 0.000 1.140 117 L HN 0.457 nan 8.230 nan 0.000 0.463 118 F N 4.937 124.853 119.950 -0.057 0.000 2.388 118 F HA 0.230 4.759 4.527 0.004 0.000 0.358 118 F C 0.517 176.299 175.800 -0.030 0.000 1.122 118 F CA -0.548 57.429 58.000 -0.039 0.000 1.056 118 F CB 0.451 39.431 39.000 -0.033 0.000 1.155 118 F HN 0.583 nan 8.300 nan 0.000 0.461 119 D N 4.863 124.919 120.400 -0.574 0.000 2.751 119 D HA -0.266 4.376 4.640 0.004 0.000 0.233 119 D C 0.140 176.333 176.300 -0.177 0.000 1.149 119 D CA 1.625 55.366 54.000 -0.432 0.000 0.682 119 D CB -0.837 39.655 40.800 -0.514 0.000 1.068 119 D HN 0.857 nan 8.370 nan 0.000 0.429 120 D N -2.610 117.720 120.400 -0.117 0.000 3.018 120 D HA -0.236 4.406 4.640 0.004 0.000 0.224 120 D C 0.889 177.167 176.300 -0.037 0.000 1.185 120 D CA 1.495 55.457 54.000 -0.063 0.000 0.858 120 D CB -1.042 39.721 40.800 -0.062 0.000 1.112 120 D HN 0.423 nan 8.370 nan 0.000 0.415 121 S N -1.439 114.250 115.700 -0.019 0.000 2.942 121 S HA 0.244 4.716 4.470 0.004 0.000 0.220 121 S C 0.758 175.366 174.600 0.015 0.000 0.945 121 S CA 0.570 58.772 58.200 0.004 0.000 0.851 121 S CB 1.204 64.419 63.200 0.026 0.000 0.820 121 S HN 0.273 nan 8.310 nan 0.000 0.624 122 V N 0.980 120.927 119.914 0.056 0.000 3.040 122 V HA 0.850 4.972 4.120 0.004 0.000 0.312 122 V C -0.417 175.707 176.094 0.049 0.000 1.115 122 V CA -1.087 61.234 62.300 0.034 0.000 0.998 122 V CB 1.714 33.552 31.823 0.026 0.000 1.042 122 V HN 0.421 nan 8.190 nan 0.000 0.433 123 S N 2.588 118.288 115.700 0.000 0.000 2.584 123 S HA 0.681 5.153 4.470 0.004 0.000 0.273 123 S C -0.082 174.510 174.600 -0.014 0.000 1.311 123 S CA -0.643 57.539 58.200 -0.030 0.000 1.034 123 S CB 0.719 63.904 63.200 -0.025 0.000 0.939 123 S HN 0.769 nan 8.310 nan 0.000 0.513 124 L N 1.533 122.729 121.223 -0.046 0.000 2.475 124 L HA 0.338 4.680 4.340 0.004 0.000 0.250 124 L C 1.156 178.021 176.870 -0.008 0.000 1.224 124 L CA -0.620 54.187 54.840 -0.055 0.000 0.821 124 L CB 0.263 42.278 42.059 -0.073 0.000 1.141 124 L HN 0.641 nan 8.230 nan 0.000 0.494 125 R N 1.333 121.822 120.500 -0.018 0.000 2.325 125 R HA 0.439 4.781 4.340 0.004 0.000 0.323 125 R C -0.695 175.571 176.300 -0.058 0.000 1.177 125 R CA -0.227 55.866 56.100 -0.011 0.000 1.018 125 R CB 0.121 30.392 30.300 -0.050 0.000 1.070 125 R HN 0.570 nan 8.270 nan 0.000 0.495 126 A N 3.984 126.821 122.820 0.028 0.000 2.343 126 A HA 0.574 4.896 4.320 0.004 0.000 0.316 126 A C -0.872 176.798 177.584 0.144 0.000 1.104 126 A CA -0.629 51.451 52.037 0.072 0.000 0.768 126 A CB 0.794 19.855 19.000 0.101 0.000 1.213 126 A HN 0.602 nan 8.150 nan 0.000 0.456 127 F N 1.818 121.897 119.950 0.216 0.000 2.408 127 F HA 0.531 5.060 4.527 0.004 0.000 0.344 127 F C -0.025 175.900 175.800 0.209 0.000 1.112 127 F CA -0.676 57.456 58.000 0.221 0.000 1.096 127 F CB 2.120 41.261 39.000 0.233 0.000 1.129 127 F HN 0.280 nan 8.300 nan 0.000 0.486 128 V N 5.317 125.489 119.914 0.431 0.000 2.443 128 V HA 0.283 4.405 4.120 0.004 0.000 0.293 128 V C -0.848 175.414 176.094 0.279 0.000 1.021 128 V CA -0.716 61.788 62.300 0.340 0.000 0.848 128 V CB 1.746 33.757 31.823 0.313 0.000 0.998 128 V HN 0.447 nan 8.190 nan 0.000 0.424 129 L N 6.956 128.362 121.223 0.305 0.000 2.272 129 L HA 0.665 5.007 4.340 0.004 0.000 0.289 129 L C -0.509 176.508 176.870 0.244 0.000 1.032 129 L CA 0.241 55.223 54.840 0.237 0.000 0.810 129 L CB 0.981 43.171 42.059 0.219 0.000 1.205 129 L HN 0.535 nan 8.230 nan 0.000 0.422 130 I N 3.984 124.685 120.570 0.218 0.000 2.441 130 I HA 0.323 4.495 4.170 0.004 0.000 0.295 130 I C 0.053 176.297 176.117 0.211 0.000 0.994 130 I CA -0.896 60.532 61.300 0.213 0.000 1.144 130 I CB 1.491 39.610 38.000 0.200 0.000 1.314 130 I HN 0.507 nan 8.210 nan 0.000 0.445 131 D N 3.899 124.399 120.400 0.167 0.000 2.352 131 D HA 0.111 4.753 4.640 0.004 0.000 0.238 131 D C 1.014 177.234 176.300 -0.132 0.000 1.286 131 D CA 0.294 54.338 54.000 0.073 0.000 0.923 131 D CB 0.711 41.553 40.800 0.070 0.000 1.146 131 D HN 0.446 nan 8.370 nan 0.000 0.471 132 M N 0.412 119.786 119.600 -0.376 0.000 2.562 132 M HA -0.044 4.438 4.480 0.004 0.000 0.257 132 M C 0.779 177.012 176.300 -0.112 0.000 1.099 132 M CA 0.813 55.922 55.300 -0.319 0.000 1.099 132 M CB -0.259 32.079 32.600 -0.436 0.000 1.427 132 M HN 0.286 nan 8.290 nan 0.000 0.489 133 N N -0.285 118.380 118.700 -0.058 0.000 2.299 133 N HA 0.119 4.861 4.740 0.004 0.000 0.187 133 N C 0.897 176.424 175.510 0.029 0.000 1.099 133 N CA 0.405 53.452 53.050 -0.005 0.000 0.867 133 N CB 0.619 39.110 38.487 0.008 0.000 0.974 133 N HN 0.441 nan 8.380 nan 0.000 0.477 134 G N 0.799 109.627 108.800 0.046 0.000 2.141 134 G HA2 -0.242 3.720 3.960 0.004 0.000 0.242 134 G HA3 -0.242 3.720 3.960 0.004 0.000 0.242 134 G C -0.211 174.753 174.900 0.106 0.000 0.982 134 G CA -0.340 44.812 45.100 0.086 0.000 0.662 134 G HN 0.141 nan 8.290 nan 0.000 0.527 135 I N 1.235 121.866 120.570 0.103 0.000 2.342 135 I HA 0.393 4.566 4.170 0.004 0.000 0.291 135 I C 0.939 177.154 176.117 0.164 0.000 1.010 135 I CA -0.640 60.733 61.300 0.122 0.000 1.308 135 I CB 1.787 39.846 38.000 0.098 0.000 1.400 135 I HN -0.046 nan 8.210 nan 0.000 0.488 136 V N 7.619 127.655 119.914 0.203 0.000 2.479 136 V HA 0.033 4.155 4.120 0.004 0.000 0.281 136 V C 0.993 177.214 176.094 0.211 0.000 1.031 136 V CA -0.029 62.425 62.300 0.258 0.000 1.038 136 V CB 0.666 32.722 31.823 0.387 0.000 0.981 136 V HN 0.731 nan 8.190 nan 0.000 0.478 137 Q N 2.464 122.391 119.800 0.212 0.000 2.392 137 Q HA 0.174 4.517 4.340 0.004 0.000 0.219 137 Q C 0.504 176.633 176.000 0.216 0.000 0.895 137 Q CA 0.550 56.458 55.803 0.175 0.000 0.929 137 Q CB 0.646 29.478 28.738 0.157 0.000 1.077 137 Q HN 0.867 nan 8.270 nan 0.000 0.532 138 H N -0.647 118.504 119.070 0.134 0.000 2.947 138 H HA 0.455 5.013 4.556 0.004 0.000 0.354 138 H C -1.898 173.540 175.328 0.183 0.000 1.085 138 H CA -0.726 55.397 56.048 0.126 0.000 1.253 138 H CB 1.675 31.498 29.762 0.101 0.000 1.757 138 H HN 0.047 nan 8.280 nan 0.000 0.523 139 L N 5.847 126.797 121.223 -0.454 0.000 2.410 139 L HA 0.544 4.886 4.340 0.004 0.000 0.270 139 L C -1.982 174.654 176.870 -0.391 0.000 0.983 139 L CA -0.585 54.103 54.840 -0.253 0.000 0.822 139 L CB 1.711 43.739 42.059 -0.051 0.000 1.285 139 L HN 0.626 nan 8.230 nan 0.000 0.409 140 L N 5.800 126.947 121.223 -0.128 0.000 2.446 140 L HA 0.699 5.041 4.340 0.004 0.000 0.268 140 L C -1.606 175.289 176.870 0.042 0.000 0.975 140 L CA -0.468 54.374 54.840 0.004 0.000 0.848 140 L CB 1.852 44.044 42.059 0.221 0.000 1.225 140 L HN 0.464 nan 8.230 nan 0.000 0.410 141 V N 4.049 123.969 119.914 0.009 0.000 2.378 141 V HA 0.516 4.638 4.120 0.004 0.000 0.288 141 V C -0.354 175.730 176.094 -0.018 0.000 1.016 141 V CA -0.719 61.577 62.300 -0.007 0.000 0.840 141 V CB 1.524 33.340 31.823 -0.012 0.000 0.994 141 V HN 0.662 nan 8.190 nan 0.000 0.431 142 N N 2.942 121.620 118.700 -0.036 0.000 2.430 142 N HA 0.389 5.131 4.740 0.004 0.000 0.298 142 N C -0.242 175.226 175.510 -0.069 0.000 1.130 142 N CA -0.611 52.414 53.050 -0.041 0.000 0.894 142 N CB 1.189 39.651 38.487 -0.042 0.000 1.209 142 N HN 0.628 nan 8.380 nan 0.000 0.503 143 N N 0.511 119.164 118.700 -0.078 0.000 2.444 143 N HA 0.062 4.804 4.740 0.004 0.000 0.255 143 N C 1.068 176.505 175.510 -0.122 0.000 1.255 143 N CA -0.232 52.737 53.050 -0.135 0.000 0.933 143 N CB 0.517 38.931 38.487 -0.122 0.000 1.143 143 N HN 0.370 nan 8.380 nan 0.000 0.453 144 L N 1.895 123.011 121.223 -0.179 0.000 2.270 144 L HA -0.179 4.163 4.340 0.004 0.000 0.217 144 L C 1.853 178.704 176.870 -0.032 0.000 1.107 144 L CA 1.874 56.647 54.840 -0.111 0.000 0.772 144 L CB -0.643 41.329 42.059 -0.145 0.000 0.902 144 L HN 0.752 nan 8.230 nan 0.000 0.439 145 A N -1.730 121.073 122.820 -0.029 0.000 2.169 145 A HA 0.215 4.537 4.320 0.004 0.000 0.210 145 A C 0.831 178.423 177.584 0.013 0.000 1.168 145 A CA -0.004 52.039 52.037 0.011 0.000 0.813 145 A CB -0.004 19.000 19.000 0.007 0.000 0.861 145 A HN 0.117 nan 8.150 nan 0.000 0.481 146 I N 1.476 122.044 120.570 -0.004 0.000 2.304 146 I HA 0.329 4.501 4.170 0.004 0.000 0.291 146 I C 0.895 177.013 176.117 0.002 0.000 1.018 146 I CA -0.677 60.624 61.300 0.002 0.000 1.260 146 I CB 0.021 38.019 38.000 -0.004 0.000 1.390 146 I HN 0.113 nan 8.210 nan 0.000 0.475 147 G N 7.480 116.288 108.800 0.013 0.000 2.527 147 G HA2 0.406 4.369 3.960 0.004 0.000 0.248 147 G HA3 0.406 4.369 3.960 0.004 0.000 0.248 147 G C 0.331 175.240 174.900 0.015 0.000 1.231 147 G CA -0.605 44.501 45.100 0.011 0.000 0.838 147 G HN 0.681 nan 8.290 nan 0.000 0.570 148 R N -0.152 120.355 120.500 0.012 0.000 2.700 148 R HA 0.673 5.015 4.340 0.004 0.000 0.253 148 R C -0.664 175.711 176.300 0.126 0.000 1.091 148 R CA -0.755 55.392 56.100 0.079 0.000 1.104 148 R CB 0.958 31.310 30.300 0.088 0.000 1.202 148 R HN 0.389 nan 8.270 nan 0.000 0.532 149 S N -0.126 115.675 115.700 0.168 0.000 2.451 149 S HA 0.206 4.679 4.470 0.004 0.000 0.301 149 S C 1.123 175.784 174.600 0.101 0.000 1.116 149 S CA -0.735 57.528 58.200 0.106 0.000 1.093 149 S CB 1.219 64.459 63.200 0.067 0.000 1.017 149 S HN 0.510 nan 8.310 nan 0.000 0.482 150 V N 2.088 122.029 119.914 0.044 0.000 2.591 150 V HA 0.038 4.160 4.120 0.004 0.000 0.249 150 V C 1.704 177.749 176.094 -0.080 0.000 1.053 150 V CA 1.402 63.696 62.300 -0.010 0.000 1.068 150 V CB -0.734 31.082 31.823 -0.012 0.000 0.689 150 V HN 0.743 nan 8.190 nan 0.000 0.462 151 D N 0.636 120.998 120.400 -0.064 0.000 2.144 151 D HA -0.183 4.459 4.640 0.004 0.000 0.199 151 D C 2.130 178.383 176.300 -0.078 0.000 0.984 151 D CA 1.992 55.941 54.000 -0.084 0.000 0.834 151 D CB 0.012 40.776 40.800 -0.061 0.000 0.955 151 D HN 0.648 nan 8.370 nan 0.000 0.465 152 E N 0.980 121.156 120.200 -0.041 0.000 2.047 152 E HA -0.135 4.217 4.350 0.004 0.000 0.191 152 E C 2.147 178.698 176.600 -0.082 0.000 0.987 152 E CA 0.805 57.187 56.400 -0.029 0.000 0.799 152 E CB -0.317 29.401 29.700 0.030 0.000 0.752 152 E HN 0.390 nan 8.360 nan 0.000 0.449 153 I N -0.669 119.827 120.570 -0.124 0.000 2.361 153 I HA -0.165 4.007 4.170 0.004 0.000 0.251 153 I C 2.242 178.236 176.117 -0.204 0.000 1.133 153 I CA 1.173 62.328 61.300 -0.241 0.000 1.413 153 I CB -0.634 37.078 38.000 -0.480 0.000 1.073 153 I HN 0.024 nan 8.210 nan 0.000 0.424 154 L N 0.392 121.498 121.223 -0.195 0.000 2.093 154 L HA -0.114 4.228 4.340 0.004 0.000 0.208 154 L C 2.921 179.710 176.870 -0.134 0.000 1.085 154 L CA 1.408 56.118 54.840 -0.217 0.000 0.755 154 L CB -0.666 41.221 42.059 -0.286 0.000 0.904 154 L HN 0.305 nan 8.230 nan 0.000 0.435 155 R N 0.691 121.132 120.500 -0.099 0.000 2.081 155 R HA -0.181 4.161 4.340 0.004 0.000 0.235 155 R C 2.293 178.603 176.300 0.017 0.000 1.131 155 R CA 1.461 57.546 56.100 -0.025 0.000 0.960 155 R CB -0.086 30.200 30.300 -0.024 0.000 0.856 155 R HN 0.233 nan 8.270 nan 0.000 0.436 156 I N 1.259 121.781 120.570 -0.081 0.000 2.163 156 I HA -0.289 3.884 4.170 0.004 0.000 0.243 156 I C 2.449 178.498 176.117 -0.112 0.000 1.085 156 I CA 1.397 62.609 61.300 -0.147 0.000 1.347 156 I CB -0.842 36.912 38.000 -0.410 0.000 1.044 156 I HN 0.257 nan 8.210 nan 0.000 0.408 157 I N 0.673 121.169 120.570 -0.123 0.000 2.226 157 I HA -0.300 3.872 4.170 0.004 0.000 0.245 157 I C 2.184 178.260 176.117 -0.068 0.000 1.100 157 I CA 1.338 62.567 61.300 -0.118 0.000 1.374 157 I CB -0.454 37.464 38.000 -0.136 0.000 1.057 157 I HN 0.185 nan 8.210 nan 0.000 0.413 158 D N 1.098 121.504 120.400 0.009 0.000 2.117 158 D HA -0.154 4.488 4.640 0.004 0.000 0.197 158 D C 2.276 178.715 176.300 0.231 0.000 0.987 158 D CA 1.643 55.731 54.000 0.147 0.000 0.829 158 D CB -0.186 40.736 40.800 0.203 0.000 0.961 158 D HN 0.359 nan 8.370 nan 0.000 0.460 159 A N 0.417 123.349 122.820 0.187 0.000 1.972 159 A HA -0.111 4.211 4.320 0.004 0.000 0.219 159 A C 2.350 179.860 177.584 -0.122 0.000 1.169 159 A CA 0.807 52.774 52.037 -0.116 0.000 0.635 159 A CB -0.547 18.451 19.000 -0.004 0.000 0.810 159 A HN 0.187 nan 8.150 nan 0.000 0.446 160 I N -0.884 119.666 120.570 -0.034 0.000 2.277 160 I HA -0.246 3.927 4.170 0.004 0.000 0.243 160 I C 2.733 178.886 176.117 0.060 0.000 1.094 160 I CA 1.226 62.528 61.300 0.004 0.000 1.393 160 I CB -0.310 37.693 38.000 0.006 0.000 1.078 160 I HN 0.383 nan 8.210 nan 0.000 0.417 161 Q N -0.471 119.342 119.800 0.021 0.000 2.167 161 Q HA -0.236 4.106 4.340 0.004 0.000 0.202 161 Q C 2.193 178.249 176.000 0.092 0.000 0.970 161 Q CA 1.202 57.026 55.803 0.036 0.000 0.855 161 Q CB -0.253 28.453 28.738 -0.054 0.000 0.911 161 Q HN 0.568 nan 8.270 nan 0.000 0.438 162 H N -0.176 118.913 119.070 0.032 0.000 2.357 162 H HA -0.163 4.394 4.556 0.003 0.000 0.301 162 H C 1.909 177.276 175.328 0.065 0.000 1.082 162 H CA 1.867 57.966 56.048 0.084 0.000 1.342 162 H CB 0.164 29.894 29.762 -0.055 0.000 1.389 162 H HN 0.377 nan 8.280 nan 0.000 0.511 163 H N 0.459 119.500 119.070 -0.048 0.000 2.387 163 H HA -0.063 4.495 4.556 0.004 0.000 0.299 163 H C 2.253 177.541 175.328 -0.067 0.000 1.090 163 H CA 1.773 57.774 56.048 -0.078 0.000 1.332 163 H CB 0.208 29.916 29.762 -0.091 0.000 1.386 163 H HN 0.447 nan 8.280 nan 0.000 0.516 164 E N 0.169 120.407 120.200 0.064 0.000 2.077 164 E HA -0.169 4.183 4.350 0.004 0.000 0.193 164 E C 2.001 178.521 176.600 -0.133 0.000 0.989 164 E CA 1.275 57.683 56.400 0.014 0.000 0.800 164 E CB 0.101 29.854 29.700 0.088 0.000 0.746 164 E HN 0.523 nan 8.360 nan 0.000 0.452 165 K N -0.540 119.719 120.400 -0.235 0.000 2.116 165 K HA -0.059 4.263 4.320 0.004 0.000 0.203 165 K C 1.156 177.344 176.600 -0.688 0.000 1.052 165 K CA 0.941 56.935 56.287 -0.489 0.000 0.952 165 K CB 0.183 32.285 32.500 -0.663 0.000 0.729 165 K HN 0.183 nan 8.250 nan 0.000 0.446 166 Y N -0.871 119.244 120.300 -0.310 0.000 2.481 166 Y HA 0.215 4.766 4.550 0.003 0.000 0.247 166 Y C 1.394 177.120 175.900 -0.291 0.000 1.151 166 Y CA -0.026 57.895 58.100 -0.297 0.000 1.238 166 Y CB 1.129 39.355 38.460 -0.390 0.000 1.179 166 Y HN 0.163 nan 8.280 nan 0.000 0.524 167 G N 0.694 109.317 108.800 -0.294 0.000 2.230 167 G HA2 -0.390 3.572 3.960 0.004 0.000 0.270 167 G HA3 -0.390 3.572 3.960 0.004 0.000 0.270 167 G C 0.001 174.652 174.900 -0.415 0.000 0.987 167 G CA 0.884 45.728 45.100 -0.426 0.000 0.664 167 G HN 0.366 nan 8.290 nan 0.000 0.539 168 D N 0.036 120.288 120.400 -0.247 0.000 2.417 168 D HA 0.385 5.028 4.640 0.004 0.000 0.250 168 D C 0.517 176.770 176.300 -0.079 0.000 1.166 168 D CA -0.041 53.892 54.000 -0.111 0.000 0.881 168 D CB 1.127 41.917 40.800 -0.017 0.000 1.164 168 D HN 0.062 nan 8.370 nan 0.000 0.467 169 V N 4.642 124.552 119.914 -0.007 0.000 2.432 169 V HA 0.110 4.232 4.120 0.004 0.000 0.271 169 V C 0.099 176.142 176.094 -0.085 0.000 1.046 169 V CA -0.706 61.644 62.300 0.084 0.000 0.945 169 V CB 0.792 32.646 31.823 0.052 0.000 0.992 169 V HN 0.712 nan 8.190 nan 0.000 0.471 170 C N 8.703 127.906 119.300 -0.162 0.000 2.435 170 C HA 0.483 4.945 4.460 0.004 0.000 0.375 170 C C -1.101 173.791 174.990 -0.164 0.000 1.281 170 C CA -1.020 57.786 59.018 -0.353 0.000 1.963 170 C CB 0.069 27.381 27.740 -0.714 0.000 2.490 170 C HN 0.737 nan 8.230 nan 0.000 0.557 171 P HA 0.373 nan 4.420 nan 0.000 0.302 171 P C -0.467 176.876 177.300 0.072 0.000 1.307 171 P CA -0.203 62.854 63.100 -0.071 0.000 0.754 171 P CB 0.461 32.035 31.700 -0.209 0.000 1.298 172 A N -0.034 122.836 122.820 0.083 0.000 2.531 172 A HA 0.046 4.368 4.320 0.004 0.000 0.236 172 A C 0.578 178.242 177.584 0.134 0.000 1.062 172 A CA 0.502 52.600 52.037 0.101 0.000 0.760 172 A CB -1.684 17.370 19.000 0.090 0.000 0.995 172 A HN 0.703 nan 8.150 nan 0.000 0.501 173 N N -1.270 117.498 118.700 0.113 0.000 2.693 173 N HA -0.212 4.530 4.740 0.004 0.000 0.249 173 N C -0.582 174.992 175.510 0.107 0.000 1.119 173 N CA 1.374 54.478 53.050 0.090 0.000 0.717 173 N CB -1.542 36.979 38.487 0.056 0.000 1.071 173 N HN 0.800 nan 8.380 nan 0.000 0.555 174 W N 1.855 123.145 121.300 -0.017 0.000 2.251 174 W HA 0.174 4.836 4.660 0.002 0.000 0.327 174 W C 0.177 176.661 176.519 -0.058 0.000 1.361 174 W CA 0.226 57.548 57.345 -0.038 0.000 1.234 174 W CB 0.476 29.903 29.460 -0.055 0.000 1.212 174 W HN 0.074 nan 8.180 nan 0.000 0.557 175 Q N 4.646 123.924 119.800 -0.870 0.000 2.413 175 Q HA 0.142 4.484 4.340 0.004 0.000 0.276 175 Q C -0.872 174.182 176.000 -1.576 0.000 1.099 175 Q CA -1.294 53.963 55.803 -0.909 0.000 0.814 175 Q CB 2.237 30.704 28.738 -0.453 0.000 1.379 175 Q HN 0.427 nan 8.270 nan 0.000 0.436 176 K N 0.820 120.560 120.400 -1.100 0.000 2.315 176 K HA 0.164 4.486 4.320 0.004 0.000 0.281 176 K C -0.530 175.798 176.600 -0.454 0.000 1.086 176 K CA 0.260 56.127 56.287 -0.700 0.000 1.042 176 K CB -0.280 32.061 32.500 -0.265 0.000 0.949 176 K HN 0.740 nan 8.250 nan 0.000 0.450 177 G N 4.811 113.363 108.800 -0.413 0.000 3.405 177 G HA2 0.168 4.130 3.960 0.004 0.000 0.318 177 G HA3 0.168 4.130 3.960 0.004 0.000 0.318 177 G C -0.775 173.905 174.900 -0.367 0.000 1.597 177 G CA -0.683 44.130 45.100 -0.478 0.000 1.022 177 G HN 0.542 nan 8.290 nan 0.000 0.506 178 K N 0.309 120.387 120.400 -0.537 0.000 2.525 178 K HA 0.456 4.778 4.320 0.004 0.000 0.262 178 K C 0.391 176.960 176.600 -0.052 0.000 1.049 178 K CA -0.657 55.468 56.287 -0.270 0.000 0.961 178 K CB 0.909 33.238 32.500 -0.284 0.000 1.258 178 K HN 0.210 nan 8.250 nan 0.000 0.501 179 V N 1.111 121.070 119.914 0.076 0.000 2.470 179 V HA 0.064 4.186 4.120 0.004 0.000 0.276 179 V C -0.101 176.217 176.094 0.374 0.000 1.040 179 V CA 0.475 62.904 62.300 0.215 0.000 1.008 179 V CB 0.915 32.861 31.823 0.206 0.000 0.990 179 V HN 0.703 nan 8.190 nan 0.000 0.477 180 S N 6.550 122.437 115.700 0.312 0.000 2.768 180 S HA 0.721 5.193 4.470 0.004 0.000 0.300 180 S C -0.458 174.168 174.600 0.044 0.000 1.122 180 S CA -0.847 57.468 58.200 0.193 0.000 0.995 180 S CB 1.489 64.796 63.200 0.179 0.000 1.195 180 S HN 0.885 nan 8.310 nan 0.000 0.547 181 M N 2.288 121.836 119.600 -0.087 0.000 2.395 181 M HA 0.432 4.914 4.480 0.004 0.000 0.307 181 M C -1.215 175.058 176.300 -0.044 0.000 1.091 181 M CA -0.707 54.528 55.300 -0.110 0.000 0.919 181 M CB 1.656 34.068 32.600 -0.312 0.000 1.662 181 M HN 0.714 nan 8.290 nan 0.000 0.440 182 K N 4.072 124.469 120.400 -0.005 0.000 2.322 182 K HA 0.367 4.689 4.320 0.004 0.000 0.283 182 K C -2.597 174.001 176.600 -0.005 0.000 1.042 182 K CA -1.515 54.771 56.287 -0.001 0.000 0.958 182 K CB 0.057 32.567 32.500 0.016 0.000 0.984 182 K HN 0.307 nan 8.250 nan 0.000 0.473 183 P HA 0.061 nan 4.420 nan 0.000 0.225 183 P C -0.825 176.481 177.300 0.009 0.000 1.768 183 P CA 0.100 63.202 63.100 0.004 0.000 0.943 183 P CB 0.392 32.099 31.700 0.011 0.000 1.936 184 S N -0.241 115.466 115.700 0.012 0.000 2.900 184 S HA 0.324 4.796 4.470 0.004 0.000 0.320 184 S C 0.794 175.407 174.600 0.022 0.000 1.130 184 S CA -0.526 57.684 58.200 0.017 0.000 0.863 184 S CB 1.293 64.504 63.200 0.018 0.000 1.295 184 S HN 0.121 nan 8.310 nan 0.000 0.596 185 E N -0.361 119.853 120.200 0.023 0.000 2.452 185 E HA 0.102 4.455 4.350 0.004 0.000 0.197 185 E C 0.810 177.429 176.600 0.031 0.000 1.022 185 E CA 0.370 56.785 56.400 0.025 0.000 0.890 185 E CB 0.165 29.878 29.700 0.021 0.000 0.918 185 E HN 0.687 nan 8.360 nan 0.000 0.496 186 E N -1.711 118.509 120.200 0.033 0.000 2.641 186 E HA 0.245 4.598 4.350 0.004 0.000 0.224 186 E C 0.954 177.581 176.600 0.045 0.000 0.951 186 E CA 0.407 56.828 56.400 0.035 0.000 1.102 186 E CB 1.243 30.960 29.700 0.027 0.000 1.091 186 E HN 0.156 nan 8.360 nan 0.000 0.507 187 G N 1.136 109.969 108.800 0.056 0.000 2.952 187 G HA2 -0.299 3.663 3.960 0.004 0.000 0.226 187 G HA3 -0.299 3.663 3.960 0.004 0.000 0.226 187 G C 0.746 175.691 174.900 0.075 0.000 1.462 187 G CA -0.075 45.056 45.100 0.052 0.000 1.157 187 G HN 0.115 nan 8.290 nan 0.000 0.544 188 V N 2.227 122.182 119.914 0.068 0.000 2.788 188 V HA 0.277 4.399 4.120 0.004 0.000 0.251 188 V C 3.228 179.391 176.094 0.116 0.000 1.068 188 V CA 2.764 65.122 62.300 0.096 0.000 1.090 188 V CB -0.492 31.370 31.823 0.066 0.000 0.710 188 V HN 1.339 nan 8.190 nan 0.000 0.467 189 A N -0.473 122.394 122.820 0.078 0.000 1.969 189 A HA -0.260 4.062 4.320 0.004 0.000 0.218 189 A C 2.241 179.863 177.584 0.063 0.000 1.169 189 A CA 1.901 53.975 52.037 0.062 0.000 0.635 189 A CB -0.387 18.638 19.000 0.042 0.000 0.810 189 A HN 0.571 nan 8.150 nan 0.000 0.445 190 Q N -1.971 117.876 119.800 0.079 0.000 2.096 190 Q HA -0.178 4.164 4.340 0.004 0.000 0.197 190 Q C 1.931 177.987 176.000 0.092 0.000 0.964 190 Q CA 1.593 57.440 55.803 0.073 0.000 0.838 190 Q CB -0.266 28.518 28.738 0.076 0.000 0.906 190 Q HN 0.746 nan 8.270 nan 0.000 0.444 191 Y N 0.872 121.185 120.300 0.022 0.000 2.263 191 Y HA -0.050 4.501 4.550 0.002 0.000 0.292 191 Y C 1.484 177.399 175.900 0.024 0.000 1.130 191 Y CA 1.112 59.228 58.100 0.027 0.000 1.179 191 Y CB 0.057 38.539 38.460 0.036 0.000 0.998 191 Y HN 0.075 nan 8.280 nan 0.000 0.532 192 L N 0.279 121.542 121.223 0.067 0.000 2.693 192 L HA 0.063 4.405 4.340 0.004 0.000 0.242 192 L C -0.107 176.725 176.870 -0.063 0.000 1.157 192 L CA 0.433 55.272 54.840 -0.003 0.000 0.929 192 L CB -0.483 41.626 42.059 0.083 0.000 1.103 192 L HN 0.076 nan 8.230 nan 0.000 0.430 193 S N -0.905 114.736 115.700 -0.098 0.000 2.413 193 S HA 0.273 4.745 4.470 0.004 0.000 0.170 193 S C -0.025 174.516 174.600 -0.099 0.000 1.294 193 S CA -0.567 57.586 58.200 -0.079 0.000 1.201 193 S CB 0.996 64.176 63.200 -0.034 0.000 1.328 193 S HN 0.338 nan 8.310 nan 0.000 0.418 194 T N 0.000 114.471 114.554 -0.138 0.000 3.816 194 T HA 0.000 4.352 4.350 0.004 0.000 0.228 194 T CA 0.000 61.998 62.100 -0.169 0.000 1.349 194 T CB 0.000 68.666 68.868 -0.337 0.000 0.612 194 T HN 0.000 nan 8.240 nan 0.000 0.658