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 1qil_1_A DATA FIRST_RESID 1 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRAQLTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.633 174.600 0.055 0.000 1.055 1 S CA 0.000 58.228 58.200 0.047 0.000 1.107 1 S CB 0.000 63.223 63.200 0.038 0.000 0.593 2 T N 2.243 116.835 114.554 0.063 0.000 2.934 2 T HA 0.629 4.979 4.350 -0.000 0.000 0.283 2 T C 0.329 175.065 174.700 0.059 0.000 1.005 2 T CA -0.845 61.299 62.100 0.073 0.000 1.041 2 T CB 0.714 69.640 68.868 0.096 0.000 1.042 2 T HN 0.749 nan 8.240 nan 0.000 0.505 3 N N 0.315 119.049 118.700 0.058 0.000 2.445 3 N HA 0.184 4.923 4.740 -0.000 0.000 0.264 3 N C 0.178 175.712 175.510 0.039 0.000 1.227 3 N CA -0.503 52.573 53.050 0.044 0.000 0.963 3 N CB 0.163 38.673 38.487 0.040 0.000 1.188 3 N HN 0.514 nan 8.380 nan 0.000 0.491 4 D N -0.448 119.969 120.400 0.028 0.000 2.133 4 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 4 D C 1.252 177.560 176.300 0.012 0.000 0.997 4 D CA 1.334 55.346 54.000 0.021 0.000 0.840 4 D CB -0.380 40.429 40.800 0.015 0.000 0.947 4 D HN 0.768 nan 8.370 nan 0.000 0.452 5 N N -0.064 118.641 118.700 0.009 0.000 2.223 5 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 5 N C 1.455 176.949 175.510 -0.027 0.000 1.016 5 N CA 0.751 53.798 53.050 -0.006 0.000 0.863 5 N CB -0.031 38.457 38.487 0.001 0.000 0.983 5 N HN 0.046 nan 8.380 nan 0.000 0.429 6 I N 0.668 121.239 120.570 0.001 0.000 2.394 6 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 6 I C 1.900 178.000 176.117 -0.028 0.000 1.136 6 I CA 1.060 62.353 61.300 -0.011 0.000 1.425 6 I CB -0.824 37.245 38.000 0.115 0.000 1.079 6 I HN 0.263 nan 8.210 nan 0.000 0.425 7 K N 0.486 120.896 120.400 0.016 0.000 2.097 7 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 7 K C 1.677 178.289 176.600 0.020 0.000 1.050 7 K CA 1.149 57.457 56.287 0.035 0.000 0.938 7 K CB -0.058 32.467 32.500 0.041 0.000 0.718 7 K HN 0.271 nan 8.250 nan 0.000 0.442 8 D N 1.114 121.511 120.400 -0.004 0.000 2.144 8 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 8 D C 1.959 178.260 176.300 0.002 0.000 0.984 8 D CA 0.962 54.964 54.000 0.002 0.000 0.834 8 D CB 0.000 40.787 40.800 -0.022 0.000 0.955 8 D HN 0.143 nan 8.370 nan 0.000 0.465 9 L N 0.593 121.753 121.223 -0.105 0.000 2.056 9 L HA -0.103 4.236 4.340 -0.000 0.000 0.207 9 L C 2.629 179.476 176.870 -0.038 0.000 1.078 9 L CA 0.463 55.188 54.840 -0.192 0.000 0.749 9 L CB -0.307 41.283 42.059 -0.780 0.000 0.901 9 L HN 0.084 nan 8.230 nan 0.000 0.433 10 L N -0.164 121.038 121.223 -0.035 0.000 2.046 10 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 10 L C 2.133 179.126 176.870 0.204 0.000 1.077 10 L CA 1.710 56.676 54.840 0.209 0.000 0.747 10 L CB -0.315 41.860 42.059 0.193 0.000 0.896 10 L HN 0.326 nan 8.230 nan 0.000 0.432 11 D N -0.835 119.651 120.400 0.143 0.000 2.117 11 D HA -0.251 4.389 4.640 -0.000 0.000 0.198 11 D C 1.729 178.111 176.300 0.136 0.000 0.982 11 D CA 1.043 55.118 54.000 0.124 0.000 0.828 11 D CB -0.273 40.588 40.800 0.101 0.000 0.967 11 D HN 0.505 nan 8.370 nan 0.000 0.464 12 W N 0.454 121.711 121.300 -0.071 0.000 2.354 12 W HA -0.241 4.419 4.660 -0.000 0.000 0.315 12 W C 1.180 177.562 176.519 -0.228 0.000 1.206 12 W CA 0.965 58.184 57.345 -0.210 0.000 1.290 12 W CB -0.389 28.848 29.460 -0.372 0.000 1.152 12 W HN 0.034 nan 8.180 nan 0.000 0.489 13 Y N 0.976 121.426 120.300 0.250 0.000 2.578 13 Y HA -0.086 4.463 4.550 -0.001 0.000 0.297 13 Y C 2.479 178.440 175.900 0.101 0.000 1.176 13 Y CA 1.404 59.614 58.100 0.184 0.000 1.315 13 Y CB -0.522 38.176 38.460 0.397 0.000 1.031 13 Y HN -0.057 nan 8.280 nan 0.000 0.524 14 S N -2.328 113.475 115.700 0.172 0.000 2.578 14 S HA 0.054 4.524 4.470 -0.000 0.000 0.231 14 S C 1.108 175.712 174.600 0.007 0.000 0.994 14 S CA 0.090 58.359 58.200 0.115 0.000 0.956 14 S CB -0.385 62.900 63.200 0.141 0.000 0.870 14 S HN 0.216 nan 8.310 nan 0.000 0.494 15 S N 0.931 116.576 115.700 -0.091 0.000 2.614 15 S HA 0.575 5.045 4.470 -0.000 0.000 0.230 15 S C 1.234 175.704 174.600 -0.215 0.000 0.952 15 S CA -0.040 58.069 58.200 -0.151 0.000 0.949 15 S CB -0.786 62.298 63.200 -0.194 0.000 0.786 15 S HN 1.352 nan 8.310 nan 0.000 0.478 16 G N 1.380 110.060 108.800 -0.200 0.000 2.697 16 G HA2 -0.047 3.912 3.960 -0.000 0.000 0.240 16 G HA3 -0.047 3.912 3.960 -0.000 0.000 0.240 16 G C -0.283 174.371 174.900 -0.411 0.000 1.346 16 G CA -0.318 44.645 45.100 -0.228 0.000 0.887 16 G HN 1.686 nan 8.290 nan 0.000 0.569 17 S N -0.935 114.557 115.700 -0.346 0.000 2.638 17 S HA 0.714 5.183 4.470 -0.000 0.000 0.274 17 S C -1.801 172.660 174.600 -0.232 0.000 1.157 17 S CA -0.577 57.369 58.200 -0.423 0.000 0.826 17 S CB 2.607 65.484 63.200 -0.537 0.000 1.139 17 S HN 0.786 nan 8.310 nan 0.000 0.474 18 D N 1.480 121.775 120.400 -0.175 0.000 2.256 18 D HA 0.607 5.247 4.640 -0.000 0.000 0.240 18 D C -0.931 175.284 176.300 -0.141 0.000 1.062 18 D CA 0.023 53.930 54.000 -0.154 0.000 0.832 18 D CB 1.702 42.495 40.800 -0.011 0.000 1.135 18 D HN 0.527 nan 8.370 nan 0.000 0.484 19 T N 2.243 116.569 114.554 -0.380 0.000 2.812 19 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 19 T C -0.659 173.686 174.700 -0.593 0.000 0.990 19 T CA -0.494 61.438 62.100 -0.281 0.000 0.960 19 T CB 0.433 69.191 68.868 -0.184 0.000 0.948 19 T HN 0.087 nan 8.240 nan 0.000 0.438 20 F N 1.755 121.680 119.950 -0.041 0.000 2.569 20 F HA 0.553 5.079 4.527 -0.000 0.000 0.312 20 F C 0.642 176.425 175.800 -0.029 0.000 1.109 20 F CA -0.879 57.093 58.000 -0.047 0.000 0.919 20 F CB 2.242 41.203 39.000 -0.066 0.000 1.211 20 F HN 0.519 nan 8.300 nan 0.000 0.446 21 T N -1.272 113.360 114.554 0.131 0.000 2.918 21 T HA 0.386 4.735 4.350 -0.000 0.000 0.286 21 T C -0.010 174.725 174.700 0.059 0.000 1.026 21 T CA -0.923 61.218 62.100 0.068 0.000 1.031 21 T CB 1.463 70.347 68.868 0.027 0.000 1.046 21 T HN 0.622 nan 8.240 nan 0.000 0.479 22 N N 0.572 119.288 118.700 0.026 0.000 2.716 22 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 22 N C -0.338 175.173 175.510 0.002 0.000 1.033 22 N CA 0.722 53.776 53.050 0.007 0.000 0.727 22 N CB -1.112 37.380 38.487 0.009 0.000 0.950 22 N HN 0.669 nan 8.380 nan 0.000 0.541 23 S N 0.023 115.719 115.700 -0.006 0.000 2.632 23 S HA 0.234 4.703 4.470 -0.000 0.000 0.267 23 S C 0.221 174.788 174.600 -0.055 0.000 1.276 23 S CA -0.535 57.649 58.200 -0.027 0.000 0.998 23 S CB 1.481 64.657 63.200 -0.040 0.000 0.953 23 S HN 0.335 nan 8.310 nan 0.000 0.547 24 E N 0.937 121.105 120.200 -0.053 0.000 2.199 24 E HA 0.414 4.763 4.350 -0.000 0.000 0.269 24 E C -1.375 175.194 176.600 -0.052 0.000 0.899 24 E CA -0.702 55.667 56.400 -0.050 0.000 0.772 24 E CB 1.137 30.819 29.700 -0.030 0.000 1.155 24 E HN 0.327 nan 8.360 nan 0.000 0.408 25 V N 5.845 125.729 119.914 -0.050 0.000 2.470 25 V HA 0.001 4.121 4.120 -0.000 0.000 0.276 25 V C 0.743 176.833 176.094 -0.007 0.000 1.040 25 V CA -0.055 62.229 62.300 -0.027 0.000 1.008 25 V CB 0.926 32.745 31.823 -0.005 0.000 0.990 25 V HN 0.773 nan 8.190 nan 0.000 0.477 26 L N 3.051 124.271 121.223 -0.006 0.000 2.425 26 L HA 0.404 4.744 4.340 -0.000 0.000 0.215 26 L C 0.536 177.410 176.870 0.007 0.000 1.065 26 L CA 1.053 55.892 54.840 -0.002 0.000 0.842 26 L CB -0.308 41.745 42.059 -0.011 0.000 1.033 26 L HN 0.880 nan 8.230 nan 0.000 0.474 27 D N -1.990 118.419 120.400 0.014 0.000 2.654 27 D HA 0.301 4.941 4.640 -0.000 0.000 0.231 27 D C -1.232 175.087 176.300 0.031 0.000 1.239 27 D CA -0.403 53.609 54.000 0.020 0.000 0.790 27 D CB 1.252 42.062 40.800 0.017 0.000 1.480 27 D HN -0.173 nan 8.370 nan 0.000 0.442 28 N N 1.738 120.454 118.700 0.028 0.000 2.640 28 N HA 0.347 5.087 4.740 -0.000 0.000 0.262 28 N C -1.605 173.914 175.510 0.014 0.000 1.174 28 N CA -0.285 52.780 53.050 0.025 0.000 0.791 28 N CB 1.222 39.725 38.487 0.026 0.000 1.279 28 N HN 0.253 nan 8.380 nan 0.000 0.535 29 S N 0.938 116.652 115.700 0.024 0.000 2.719 29 S HA 0.473 4.943 4.470 -0.000 0.000 0.285 29 S C -0.224 174.386 174.600 0.017 0.000 1.137 29 S CA -0.629 57.583 58.200 0.020 0.000 1.012 29 S CB 0.966 64.184 63.200 0.029 0.000 1.134 29 S HN 0.511 nan 8.310 nan 0.000 0.544 30 L N 1.739 122.971 121.223 0.015 0.000 2.360 30 L HA 0.516 4.856 4.340 -0.000 0.000 0.276 30 L C 1.115 178.010 176.870 0.043 0.000 1.121 30 L CA 1.313 56.161 54.840 0.013 0.000 0.845 30 L CB -0.279 41.784 42.059 0.007 0.000 1.143 30 L HN 0.901 nan 8.230 nan 0.000 0.452 31 G N 2.590 111.429 108.800 0.064 0.000 2.162 31 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.260 31 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.260 31 G C 0.129 175.155 174.900 0.210 0.000 0.976 31 G CA 0.522 45.696 45.100 0.123 0.000 0.655 31 G HN 1.463 nan 8.290 nan 0.000 0.533 32 S N -1.958 113.882 115.700 0.233 0.000 2.643 32 S HA 0.823 5.293 4.470 -0.000 0.000 0.266 32 S C -1.009 173.730 174.600 0.232 0.000 1.130 32 S CA -0.359 58.025 58.200 0.307 0.000 0.817 32 S CB 1.922 65.218 63.200 0.160 0.000 1.107 32 S HN 0.836 nan 8.310 nan 0.000 0.471 33 M N 0.784 120.535 119.600 0.251 0.000 2.520 33 M HA 0.512 4.992 4.480 -0.000 0.000 0.280 33 M C -1.187 175.180 176.300 0.110 0.000 1.232 33 M CA -0.412 54.984 55.300 0.159 0.000 0.892 33 M CB 2.975 35.690 32.600 0.191 0.000 1.728 33 M HN 0.856 nan 8.290 nan 0.000 0.475 34 R N 2.335 122.868 120.500 0.055 0.000 2.437 34 R HA 0.857 5.197 4.340 -0.000 0.000 0.310 34 R C -2.040 174.258 176.300 -0.003 0.000 0.955 34 R CA -0.324 55.785 56.100 0.014 0.000 0.851 34 R CB 1.252 31.553 30.300 0.002 0.000 1.161 34 R HN 0.759 nan 8.270 nan 0.000 0.446 35 I N 2.884 123.435 120.570 -0.032 0.000 2.769 35 I HA 0.330 4.500 4.170 -0.000 0.000 0.298 35 I C -0.792 175.275 176.117 -0.083 0.000 1.128 35 I CA -0.922 60.347 61.300 -0.053 0.000 1.031 35 I CB 2.553 40.520 38.000 -0.054 0.000 1.235 35 I HN 0.489 nan 8.210 nan 0.000 0.423 36 K N 4.490 124.845 120.400 -0.075 0.000 2.293 36 K HA 0.457 4.777 4.320 -0.000 0.000 0.267 36 K C -0.777 175.768 176.600 -0.091 0.000 1.010 36 K CA -0.481 55.759 56.287 -0.078 0.000 0.875 36 K CB 0.836 33.307 32.500 -0.048 0.000 1.106 36 K HN 0.538 nan 8.250 nan 0.000 0.450 37 N N 0.813 119.432 118.700 -0.136 0.000 2.483 37 N HA -0.000 4.739 4.740 -0.000 0.000 0.269 37 N C 1.145 176.640 175.510 -0.024 0.000 1.209 37 N CA -0.237 52.735 53.050 -0.130 0.000 0.969 37 N CB 1.126 39.394 38.487 -0.365 0.000 1.173 37 N HN 0.593 nan 8.380 nan 0.000 0.475 38 T N -2.453 112.122 114.554 0.034 0.000 2.849 38 T HA -0.216 4.134 4.350 -0.000 0.000 0.270 38 T C 1.042 175.767 174.700 0.043 0.000 1.066 38 T CA 1.394 63.518 62.100 0.039 0.000 1.130 38 T CB -0.365 68.532 68.868 0.049 0.000 0.864 38 T HN 0.685 nan 8.240 nan 0.000 0.481 39 D N 1.004 121.447 120.400 0.073 0.000 2.363 39 D HA 0.215 4.855 4.640 -0.000 0.000 0.220 39 D C 1.664 177.980 176.300 0.026 0.000 0.994 39 D CA 0.704 54.739 54.000 0.059 0.000 0.890 39 D CB -0.750 40.111 40.800 0.101 0.000 0.906 39 D HN 0.661 nan 8.370 nan 0.000 0.530 40 G N -0.219 108.589 108.800 0.013 0.000 2.184 40 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.206 40 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.206 40 G C 0.342 175.239 174.900 -0.004 0.000 0.995 40 G CA 0.220 45.320 45.100 -0.000 0.000 0.651 40 G HN 0.759 nan 8.290 nan 0.000 0.511 41 S N 0.191 115.891 115.700 -0.000 0.000 2.652 41 S HA 0.828 5.297 4.470 -0.000 0.000 0.270 41 S C 0.071 174.631 174.600 -0.067 0.000 1.243 41 S CA -0.786 57.416 58.200 0.003 0.000 0.999 41 S CB 1.942 65.222 63.200 0.133 0.000 0.973 41 S HN 0.408 nan 8.310 nan 0.000 0.544 42 I N 1.409 121.918 120.570 -0.103 0.000 2.441 42 I HA 0.447 4.617 4.170 -0.000 0.000 0.295 42 I C -0.090 175.941 176.117 -0.144 0.000 0.994 42 I CA -0.561 60.662 61.300 -0.129 0.000 1.144 42 I CB 1.533 39.449 38.000 -0.140 0.000 1.314 42 I HN 0.675 nan 8.210 nan 0.000 0.445 43 S N 6.390 122.008 115.700 -0.136 0.000 2.473 43 S HA 0.645 5.115 4.470 -0.000 0.000 0.307 43 S C -0.321 174.216 174.600 -0.105 0.000 1.094 43 S CA -0.545 57.577 58.200 -0.129 0.000 1.070 43 S CB 1.455 64.561 63.200 -0.157 0.000 1.019 43 S HN 0.340 nan 8.310 nan 0.000 0.480 44 L N 4.661 125.808 121.223 -0.126 0.000 2.295 44 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 44 L C -0.838 176.035 176.870 0.005 0.000 1.018 44 L CA -0.277 54.538 54.840 -0.042 0.000 0.841 44 L CB 0.625 42.665 42.059 -0.033 0.000 1.218 44 L HN 0.502 nan 8.230 nan 0.000 0.424 45 I N 4.852 125.443 120.570 0.035 0.000 2.404 45 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 45 I C 0.115 176.178 176.117 -0.091 0.000 0.992 45 I CA -0.778 60.495 61.300 -0.045 0.000 1.149 45 I CB 1.926 39.913 38.000 -0.022 0.000 1.315 45 I HN 0.491 nan 8.210 nan 0.000 0.446 46 I N 1.685 122.099 120.570 -0.260 0.000 2.498 46 I HA 0.539 4.708 4.170 -0.000 0.000 0.301 46 I C -1.413 174.387 176.117 -0.528 0.000 0.984 46 I CA -0.329 60.856 61.300 -0.191 0.000 1.204 46 I CB 1.468 39.413 38.000 -0.091 0.000 1.362 46 I HN 0.345 nan 8.210 nan 0.000 0.471 47 F N 5.165 125.107 119.950 -0.015 0.000 2.691 47 F HA 0.402 4.928 4.527 -0.000 0.000 0.371 47 F C -1.726 174.070 175.800 -0.007 0.000 1.159 47 F CA -1.409 56.567 58.000 -0.041 0.000 1.174 47 F CB 1.306 40.216 39.000 -0.150 0.000 1.419 47 F HN 0.416 nan 8.300 nan 0.000 0.514 48 P HA -0.040 nan 4.420 nan 0.000 0.242 48 P C 0.386 177.763 177.300 0.129 0.000 1.197 48 P CA 0.552 63.721 63.100 0.115 0.000 0.765 48 P CB 0.621 32.383 31.700 0.102 0.000 0.936 49 S N 1.234 117.039 115.700 0.175 0.000 2.475 49 S HA 0.426 4.896 4.470 -0.000 0.000 0.298 49 S C -1.609 173.013 174.600 0.037 0.000 1.119 49 S CA -1.898 56.394 58.200 0.154 0.000 1.085 49 S CB 1.295 64.690 63.200 0.324 0.000 1.028 49 S HN -0.093 nan 8.310 nan 0.000 0.489 50 P HA 0.009 nan 4.420 nan 0.000 0.227 50 P C 0.337 177.479 177.300 -0.263 0.000 1.161 50 P CA 0.820 63.750 63.100 -0.284 0.000 0.788 50 P CB -0.042 31.381 31.700 -0.461 0.000 0.822 51 Y N -1.847 118.540 120.300 0.146 0.000 2.544 51 Y HA 0.075 4.625 4.550 -0.001 0.000 0.286 51 Y C 1.020 177.073 175.900 0.254 0.000 1.141 51 Y CA 0.196 58.395 58.100 0.164 0.000 1.299 51 Y CB -0.492 38.062 38.460 0.157 0.000 1.030 51 Y HN -0.068 nan 8.280 nan 0.000 0.543 52 Y N 0.418 120.843 120.300 0.208 0.000 2.563 52 Y HA 0.517 5.067 4.550 -0.001 0.000 0.351 52 Y C -0.863 175.121 175.900 0.140 0.000 1.087 52 Y CA -2.040 56.175 58.100 0.191 0.000 1.272 52 Y CB 0.746 39.372 38.460 0.276 0.000 1.095 52 Y HN -0.208 nan 8.280 nan 0.000 0.620 53 S N 7.004 122.703 115.700 -0.001 0.000 2.601 53 S HA 0.597 5.067 4.470 -0.000 0.000 0.312 53 S C -2.776 171.676 174.600 -0.247 0.000 1.107 53 S CA -1.341 56.754 58.200 -0.176 0.000 1.129 53 S CB 0.146 63.299 63.200 -0.077 0.000 0.982 53 S HN 0.473 nan 8.310 nan 0.000 0.469 54 P HA 0.161 nan 4.420 nan 0.000 0.262 54 P C -0.454 176.687 177.300 -0.265 0.000 1.182 54 P CA 0.031 62.912 63.100 -0.365 0.000 0.761 54 P CB 0.651 32.036 31.700 -0.525 0.000 0.795 55 A N 3.355 125.970 122.820 -0.341 0.000 2.713 55 A HA 0.315 4.634 4.320 -0.000 0.000 0.296 55 A C -0.165 177.263 177.584 -0.261 0.000 1.255 55 A CA -0.400 51.483 52.037 -0.256 0.000 0.955 55 A CB -0.754 18.111 19.000 -0.225 0.000 1.149 55 A HN 0.387 nan 8.150 nan 0.000 0.538 56 F N 1.164 121.077 119.950 -0.062 0.000 2.410 56 F HA 0.407 4.934 4.527 -0.000 0.000 0.334 56 F C 1.396 177.178 175.800 -0.031 0.000 1.134 56 F CA 0.449 58.428 58.000 -0.035 0.000 1.227 56 F CB 1.047 40.029 39.000 -0.030 0.000 1.194 56 F HN 0.211 nan 8.300 nan 0.000 0.571 57 T N -0.792 113.874 114.554 0.186 0.000 2.945 57 T HA 0.324 4.674 4.350 -0.000 0.000 0.286 57 T C -0.422 174.330 174.700 0.087 0.000 1.025 57 T CA -1.311 60.847 62.100 0.098 0.000 1.039 57 T CB 1.390 70.292 68.868 0.056 0.000 1.068 57 T HN 0.603 nan 8.240 nan 0.000 0.497 58 K N 0.458 120.890 120.400 0.053 0.000 2.511 58 K HA 0.194 4.514 4.320 -0.000 0.000 0.277 58 K C 1.473 178.092 176.600 0.031 0.000 1.025 58 K CA 1.562 57.869 56.287 0.034 0.000 1.112 58 K CB -0.810 31.704 32.500 0.023 0.000 0.859 58 K HN 1.133 nan 8.250 nan 0.000 0.485 59 G N 2.709 111.521 108.800 0.020 0.000 2.234 59 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.235 59 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.235 59 G C -0.214 174.696 174.900 0.017 0.000 0.997 59 G CA 0.169 45.278 45.100 0.015 0.000 0.623 59 G HN 0.684 nan 8.290 nan 0.000 0.514 60 E N 1.051 121.271 120.200 0.034 0.000 2.390 60 E HA 0.383 4.733 4.350 -0.000 0.000 0.261 60 E C -0.043 176.535 176.600 -0.036 0.000 1.076 60 E CA -0.043 56.380 56.400 0.038 0.000 0.905 60 E CB 0.545 30.325 29.700 0.134 0.000 0.984 60 E HN 0.072 nan 8.360 nan 0.000 0.427 61 K N 1.411 121.783 120.400 -0.047 0.000 2.156 61 K HA 0.420 4.740 4.320 -0.000 0.000 0.271 61 K C -0.249 176.245 176.600 -0.175 0.000 0.995 61 K CA -0.581 55.656 56.287 -0.084 0.000 0.890 61 K CB 1.499 33.978 32.500 -0.034 0.000 1.073 61 K HN 0.419 nan 8.250 nan 0.000 0.454 62 V N -1.536 118.257 119.914 -0.202 0.000 3.114 62 V HA 0.545 4.665 4.120 -0.000 0.000 0.308 62 V C -0.804 175.227 176.094 -0.105 0.000 1.168 62 V CA -1.131 61.009 62.300 -0.267 0.000 1.015 62 V CB 2.416 33.930 31.823 -0.515 0.000 1.050 62 V HN 0.497 nan 8.190 nan 0.000 0.433 63 D N 1.503 121.873 120.400 -0.050 0.000 2.268 63 D HA 0.781 5.421 4.640 -0.000 0.000 0.249 63 D C -1.006 175.336 176.300 0.069 0.000 1.008 63 D CA -0.064 53.951 54.000 0.026 0.000 0.939 63 D CB 2.054 42.877 40.800 0.037 0.000 1.170 63 D HN 0.469 nan 8.370 nan 0.000 0.468 64 L N 2.012 123.308 121.223 0.122 0.000 2.381 64 L HA 0.344 4.684 4.340 -0.000 0.000 0.274 64 L C -0.270 176.700 176.870 0.167 0.000 0.988 64 L CA -0.346 54.596 54.840 0.171 0.000 0.824 64 L CB 1.276 43.474 42.059 0.230 0.000 1.263 64 L HN 0.223 nan 8.230 nan 0.000 0.410 65 N N 1.854 120.667 118.700 0.188 0.000 2.726 65 N HA 0.208 4.948 4.740 -0.000 0.000 0.253 65 N C -0.835 174.886 175.510 0.351 0.000 1.530 65 N CA -0.118 53.071 53.050 0.231 0.000 0.772 65 N CB 1.981 40.565 38.487 0.161 0.000 1.220 65 N HN 0.547 nan 8.380 nan 0.000 0.508 66 T N -0.263 114.456 114.554 0.275 0.000 2.807 66 T HA 0.461 4.810 4.350 -0.000 0.000 0.277 66 T C -1.126 173.592 174.700 0.030 0.000 1.006 66 T CA -0.397 61.847 62.100 0.241 0.000 1.006 66 T CB 1.540 70.497 68.868 0.148 0.000 1.274 66 T HN -0.037 nan 8.240 nan 0.000 0.569 67 K N 2.187 122.568 120.400 -0.031 0.000 2.316 67 K HA 0.392 4.711 4.320 -0.000 0.000 0.251 67 K C -0.288 176.231 176.600 -0.135 0.000 0.934 67 K CA -0.836 55.282 56.287 -0.282 0.000 0.802 67 K CB 1.908 34.152 32.500 -0.428 0.000 1.171 67 K HN 0.696 nan 8.250 nan 0.000 0.426 68 R N 0.655 121.057 120.500 -0.164 0.000 2.410 68 R HA 0.200 4.540 4.340 -0.000 0.000 0.288 68 R C 0.449 176.782 176.300 0.055 0.000 1.051 68 R CA -0.112 55.984 56.100 -0.006 0.000 1.021 68 R CB 0.339 30.667 30.300 0.047 0.000 1.032 68 R HN 0.693 nan 8.270 nan 0.000 0.481 69 T N -1.016 113.623 114.554 0.141 0.000 3.057 69 T HA 0.084 4.434 4.350 -0.000 0.000 0.254 69 T C 0.315 175.078 174.700 0.105 0.000 1.094 69 T CA 0.312 62.514 62.100 0.170 0.000 1.088 69 T CB -0.102 68.827 68.868 0.102 0.000 0.934 69 T HN 0.800 nan 8.240 nan 0.000 0.497 70 K N -0.802 119.661 120.400 0.104 0.000 2.735 70 K HA 0.386 4.706 4.320 -0.000 0.000 0.295 70 K C -1.502 175.171 176.600 0.121 0.000 1.052 70 K CA -1.259 55.056 56.287 0.046 0.000 0.853 70 K CB 0.726 33.163 32.500 -0.106 0.000 1.535 70 K HN -0.239 nan 8.250 nan 0.000 0.383 71 K N 1.549 121.988 120.400 0.066 0.000 2.511 71 K HA 0.069 4.389 4.320 -0.000 0.000 0.280 71 K C -0.344 176.368 176.600 0.187 0.000 1.008 71 K CA 0.393 56.735 56.287 0.093 0.000 1.050 71 K CB 0.552 33.076 32.500 0.040 0.000 0.889 71 K HN 0.567 nan 8.250 nan 0.000 0.484 72 S N 2.613 118.366 115.700 0.088 0.000 2.589 72 S HA 0.057 4.526 4.470 -0.000 0.000 0.265 72 S C -0.055 174.395 174.600 -0.249 0.000 1.342 72 S CA -0.361 57.735 58.200 -0.173 0.000 1.005 72 S CB 0.811 63.686 63.200 -0.542 0.000 0.909 72 S HN 0.449 nan 8.310 nan 0.000 0.555 73 Q N 0.337 119.869 119.800 -0.446 0.000 2.397 73 Q HA 0.348 4.688 4.340 -0.000 0.000 0.275 73 Q C -1.252 174.470 176.000 -0.462 0.000 1.090 73 Q CA -0.654 54.986 55.803 -0.273 0.000 0.809 73 Q CB 1.639 30.404 28.738 0.046 0.000 1.362 73 Q HN 0.649 nan 8.270 nan 0.000 0.431 74 H N 1.857 120.841 119.070 -0.144 0.000 2.690 74 H HA 0.179 4.735 4.556 -0.001 0.000 0.289 74 H C 0.019 175.330 175.328 -0.028 0.000 1.089 74 H CA -0.125 55.898 56.048 -0.041 0.000 1.299 74 H CB 0.864 30.653 29.762 0.045 0.000 1.405 74 H HN 0.695 nan 8.280 nan 0.000 0.463 75 T N 0.084 114.672 114.554 0.055 0.000 2.788 75 T HA 0.082 4.431 4.350 -0.000 0.000 0.287 75 T C 1.515 176.247 174.700 0.052 0.000 1.007 75 T CA -0.664 61.460 62.100 0.039 0.000 1.005 75 T CB 1.063 69.934 68.868 0.005 0.000 1.012 75 T HN 0.397 nan 8.240 nan 0.000 0.530 76 S N 0.717 116.437 115.700 0.034 0.000 2.368 76 S HA -0.098 4.371 4.470 -0.000 0.000 0.224 76 S C 1.787 176.402 174.600 0.024 0.000 1.029 76 S CA 1.305 59.521 58.200 0.027 0.000 0.988 76 S CB -0.527 62.684 63.200 0.018 0.000 0.838 76 S HN 0.863 nan 8.310 nan 0.000 0.462 77 E N 0.859 121.070 120.200 0.019 0.000 2.463 77 E HA 0.137 4.487 4.350 -0.000 0.000 0.201 77 E C 1.376 177.989 176.600 0.022 0.000 1.045 77 E CA 0.550 56.960 56.400 0.015 0.000 0.872 77 E CB -0.485 29.219 29.700 0.008 0.000 0.797 77 E HN 0.567 nan 8.360 nan 0.000 0.538 78 G N 0.802 109.625 108.800 0.038 0.000 2.141 78 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.242 78 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.242 78 G C 0.404 175.343 174.900 0.066 0.000 0.982 78 G CA 0.349 45.484 45.100 0.058 0.000 0.662 78 G HN 0.395 nan 8.290 nan 0.000 0.527 79 T N -2.085 112.493 114.554 0.039 0.000 2.922 79 T HA 0.596 4.946 4.350 -0.000 0.000 0.285 79 T C -0.404 174.298 174.700 0.004 0.000 1.005 79 T CA -0.765 61.346 62.100 0.017 0.000 1.061 79 T CB 2.533 71.385 68.868 -0.027 0.000 1.007 79 T HN 0.628 nan 8.240 nan 0.000 0.502 80 Y N 1.519 121.714 120.300 -0.176 0.000 2.331 80 Y HA 0.617 5.167 4.550 -0.000 0.000 0.338 80 Y C -0.728 174.916 175.900 -0.427 0.000 0.976 80 Y CA -1.412 56.494 58.100 -0.324 0.000 1.137 80 Y CB 0.667 38.932 38.460 -0.326 0.000 1.172 80 Y HN 0.615 nan 8.280 nan 0.000 0.478 81 I N 6.298 126.402 120.570 -0.776 0.000 2.406 81 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 81 I C -0.645 174.804 176.117 -1.113 0.000 0.999 81 I CA -0.825 59.996 61.300 -0.799 0.000 1.124 81 I CB 1.251 38.845 38.000 -0.676 0.000 1.289 81 I HN 0.540 nan 8.210 nan 0.000 0.441 82 H N 5.795 124.456 119.070 -0.682 0.000 2.463 82 H HA 0.425 4.980 4.556 -0.001 0.000 0.332 82 H C -1.219 173.682 175.328 -0.712 0.000 1.127 82 H CA -0.418 55.304 56.048 -0.544 0.000 1.238 82 H CB 1.662 31.281 29.762 -0.239 0.000 1.478 82 H HN 0.326 nan 8.280 nan 0.000 0.499 83 F N 1.838 121.811 119.950 0.039 0.000 2.403 83 F HA 0.322 4.848 4.527 -0.001 0.000 0.355 83 F C 0.427 176.230 175.800 0.004 0.000 1.119 83 F CA -0.578 57.420 58.000 -0.003 0.000 1.007 83 F CB 1.242 40.225 39.000 -0.028 0.000 1.194 83 F HN 0.354 nan 8.300 nan 0.000 0.443 84 Q N 2.420 122.279 119.800 0.098 0.000 2.552 84 Q HA 0.708 5.048 4.340 -0.000 0.000 0.289 84 Q C -1.392 174.579 176.000 -0.049 0.000 1.097 84 Q CA -1.204 54.620 55.803 0.034 0.000 0.812 84 Q CB 3.563 32.309 28.738 0.013 0.000 1.460 84 Q HN 0.685 nan 8.270 nan 0.000 0.452 85 I N 0.651 121.172 120.570 -0.083 0.000 2.478 85 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 85 I C -0.591 175.411 176.117 -0.191 0.000 1.042 85 I CA 0.131 61.297 61.300 -0.224 0.000 1.067 85 I CB 1.288 39.117 38.000 -0.284 0.000 1.233 85 I HN 0.783 nan 8.210 nan 0.000 0.431 86 S N 4.599 120.019 115.700 -0.466 0.000 3.381 86 S HA -0.137 4.333 4.470 -0.000 0.000 0.636 86 S C 0.767 175.452 174.600 0.141 0.000 2.614 86 S CA 1.307 59.380 58.200 -0.212 0.000 2.810 86 S CB -1.231 62.176 63.200 0.346 0.000 0.331 86 S HN 2.527 nan 8.310 nan 0.000 1.788 87 G N -1.124 107.934 108.800 0.429 0.000 2.142 87 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.225 87 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.225 87 G C -0.072 175.039 174.900 0.352 0.000 1.015 87 G CA 0.215 45.533 45.100 0.364 0.000 0.716 87 G HN 1.495 nan 8.290 nan 0.000 0.508 88 V N 1.594 121.812 119.914 0.507 0.000 2.370 88 V HA 0.828 4.947 4.120 -0.000 0.000 0.283 88 V C 0.682 176.995 176.094 0.364 0.000 1.023 88 V CA 0.390 62.914 62.300 0.373 0.000 0.857 88 V CB 1.457 33.525 31.823 0.408 0.000 0.985 88 V HN 0.865 nan 8.190 nan 0.000 0.443 89 T N 1.067 115.739 114.554 0.197 0.000 2.864 89 T HA 0.529 4.879 4.350 -0.000 0.000 0.289 89 T C -0.380 174.385 174.700 0.108 0.000 1.082 89 T CA -1.044 61.181 62.100 0.208 0.000 1.009 89 T CB 1.660 70.605 68.868 0.129 0.000 1.234 89 T HN 0.625 nan 8.240 nan 0.000 0.526 90 N N -0.346 118.468 118.700 0.190 0.000 2.399 90 N HA 0.173 4.913 4.740 -0.000 0.000 0.250 90 N C 1.061 176.604 175.510 0.054 0.000 1.272 90 N CA 0.074 53.202 53.050 0.131 0.000 0.928 90 N CB 0.011 38.622 38.487 0.207 0.000 1.158 90 N HN 0.863 nan 8.380 nan 0.000 0.463 91 T N -3.851 110.721 114.554 0.030 0.000 3.148 91 T HA -0.026 4.324 4.350 -0.000 0.000 0.253 91 T C 0.422 175.138 174.700 0.028 0.000 1.134 91 T CA -0.159 61.953 62.100 0.020 0.000 1.051 91 T CB -0.637 68.236 68.868 0.008 0.000 0.959 91 T HN 0.708 nan 8.240 nan 0.000 0.525 92 E N 1.897 122.121 120.200 0.039 0.000 2.480 92 E HA 0.064 4.413 4.350 -0.000 0.000 0.258 92 E C -0.160 176.456 176.600 0.025 0.000 0.984 92 E CA -0.047 56.373 56.400 0.033 0.000 0.930 92 E CB 0.401 30.124 29.700 0.039 0.000 0.936 92 E HN 0.160 nan 8.360 nan 0.000 0.466 93 K N 3.135 123.547 120.400 0.020 0.000 2.139 93 K HA 0.367 4.686 4.320 -0.000 0.000 0.243 93 K C -0.446 176.164 176.600 0.016 0.000 0.983 93 K CA -0.920 55.377 56.287 0.017 0.000 0.890 93 K CB 0.963 33.470 32.500 0.012 0.000 1.090 93 K HN 0.363 nan 8.250 nan 0.000 0.445 94 L N 2.121 123.353 121.223 0.015 0.000 2.360 94 L HA 0.318 4.658 4.340 -0.000 0.000 0.271 94 L C -1.506 175.370 176.870 0.011 0.000 1.057 94 L CA -2.016 52.833 54.840 0.015 0.000 0.803 94 L CB 0.660 42.731 42.059 0.020 0.000 1.207 94 L HN 0.398 nan 8.230 nan 0.000 0.445 95 P HA -0.042 nan 4.420 nan 0.000 0.214 95 P C -0.574 176.728 177.300 0.004 0.000 1.163 95 P CA 1.203 64.307 63.100 0.007 0.000 0.883 95 P CB 0.195 31.899 31.700 0.008 0.000 0.788 96 T N 0.062 114.619 114.554 0.005 0.000 2.861 96 T HA 0.391 4.740 4.350 -0.000 0.000 0.287 96 T C -2.818 171.884 174.700 0.004 0.000 1.003 96 T CA -1.829 60.272 62.100 0.002 0.000 0.977 96 T CB 1.759 70.628 68.868 0.003 0.000 0.996 96 T HN -0.082 nan 8.240 nan 0.000 0.448 97 P HA 0.258 nan 4.420 nan 0.000 0.271 97 P C -0.350 176.951 177.300 0.002 0.000 1.226 97 P CA -0.380 62.717 63.100 -0.006 0.000 0.765 97 P CB 0.372 32.047 31.700 -0.042 0.000 0.835 98 I N -0.701 119.889 120.570 0.033 0.000 2.676 98 I HA 0.577 4.747 4.170 -0.000 0.000 0.309 98 I C -0.027 176.130 176.117 0.068 0.000 0.990 98 I CA -1.285 60.044 61.300 0.049 0.000 1.168 98 I CB 1.773 39.810 38.000 0.062 0.000 1.343 98 I HN 0.193 nan 8.210 nan 0.000 0.482 99 E N 4.232 124.480 120.200 0.079 0.000 2.175 99 E HA 0.438 4.788 4.350 -0.000 0.000 0.278 99 E C -1.332 175.407 176.600 0.232 0.000 0.969 99 E CA -0.738 55.731 56.400 0.115 0.000 0.796 99 E CB 1.441 31.207 29.700 0.110 0.000 1.104 99 E HN 0.655 nan 8.360 nan 0.000 0.395 100 L N 7.070 128.528 121.223 0.392 0.000 2.361 100 L HA 0.252 4.592 4.340 -0.000 0.000 0.278 100 L C -1.677 175.452 176.870 0.432 0.000 1.113 100 L CA -1.878 53.213 54.840 0.418 0.000 0.849 100 L CB 0.636 42.963 42.059 0.447 0.000 1.155 100 L HN 0.546 nan 8.230 nan 0.000 0.452 101 P HA -0.017 nan 4.420 nan 0.000 0.245 101 P C -0.580 176.710 177.300 -0.017 0.000 1.670 101 P CA -0.205 62.945 63.100 0.084 0.000 1.146 101 P CB 0.134 31.867 31.700 0.054 0.000 1.954 102 L N 2.858 123.996 121.223 -0.142 0.000 2.292 102 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 102 L C -0.038 176.648 176.870 -0.306 0.000 1.065 102 L CA -0.160 54.470 54.840 -0.350 0.000 0.806 102 L CB 0.965 42.511 42.059 -0.855 0.000 1.175 102 L HN -0.124 nan 8.230 nan 0.000 0.431 103 K N 3.276 123.534 120.400 -0.236 0.000 2.292 103 K HA 0.709 5.028 4.320 -0.000 0.000 0.257 103 K C -1.441 175.017 176.600 -0.236 0.000 0.940 103 K CA -0.387 55.785 56.287 -0.191 0.000 0.811 103 K CB 2.021 34.453 32.500 -0.113 0.000 1.120 103 K HN 0.425 nan 8.250 nan 0.000 0.428 104 V N 3.546 123.308 119.914 -0.252 0.000 2.628 104 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 104 V C -0.658 175.305 176.094 -0.219 0.000 1.045 104 V CA -0.878 61.231 62.300 -0.317 0.000 0.905 104 V CB 1.951 33.440 31.823 -0.557 0.000 0.997 104 V HN 0.573 nan 8.190 nan 0.000 0.436 105 K N 2.987 123.258 120.400 -0.215 0.000 2.507 105 K HA 0.634 4.954 4.320 -0.000 0.000 0.252 105 K C -1.587 174.916 176.600 -0.161 0.000 0.943 105 K CA -0.591 55.612 56.287 -0.140 0.000 0.808 105 K CB 2.418 34.861 32.500 -0.094 0.000 1.142 105 K HN 0.428 nan 8.250 nan 0.000 0.426 106 V N 3.943 123.780 119.914 -0.129 0.000 2.293 106 V HA 0.176 4.295 4.120 -0.000 0.000 0.275 106 V C -0.090 175.936 176.094 -0.114 0.000 1.021 106 V CA -0.560 61.617 62.300 -0.206 0.000 0.815 106 V CB 0.100 31.821 31.823 -0.171 0.000 1.025 106 V HN 0.944 nan 8.190 nan 0.000 0.448 107 H N 3.536 122.591 119.070 -0.025 0.000 2.819 107 H HA -0.203 4.353 4.556 -0.001 0.000 0.315 107 H C 1.508 176.831 175.328 -0.008 0.000 1.242 107 H CA 0.643 56.685 56.048 -0.010 0.000 1.157 107 H CB -1.021 28.739 29.762 -0.004 0.000 1.451 107 H HN 1.230 nan 8.280 nan 0.000 0.430 108 G N -0.477 108.370 108.800 0.077 0.000 2.347 108 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.247 108 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.247 108 G C 0.428 175.343 174.900 0.025 0.000 1.037 108 G CA 0.621 45.748 45.100 0.045 0.000 0.622 108 G HN 0.472 nan 8.290 nan 0.000 0.521 109 K N 1.580 122.000 120.400 0.033 0.000 2.276 109 K HA 0.334 4.654 4.320 -0.000 0.000 0.283 109 K C -0.682 175.913 176.600 -0.008 0.000 1.044 109 K CA -0.573 55.724 56.287 0.017 0.000 0.944 109 K CB 0.657 33.176 32.500 0.032 0.000 1.012 109 K HN 0.119 nan 8.250 nan 0.000 0.472 110 D N 1.674 122.067 120.400 -0.013 0.000 2.363 110 D HA -0.033 4.606 4.640 -0.000 0.000 0.263 110 D C -0.401 175.890 176.300 -0.014 0.000 1.258 110 D CA 0.547 54.531 54.000 -0.027 0.000 0.907 110 D CB 0.926 41.711 40.800 -0.025 0.000 1.107 110 D HN 0.216 nan 8.370 nan 0.000 0.495 111 S N 3.669 119.362 115.700 -0.012 0.000 2.410 111 S HA 0.327 4.797 4.470 -0.000 0.000 0.304 111 S C -2.256 172.397 174.600 0.089 0.000 1.095 111 S CA -1.447 56.792 58.200 0.065 0.000 1.089 111 S CB 0.779 64.090 63.200 0.186 0.000 0.968 111 S HN 0.249 nan 8.310 nan 0.000 0.480 112 P HA 0.179 nan 4.420 nan 0.000 0.272 112 P C -0.701 176.611 177.300 0.020 0.000 1.223 112 P CA -0.401 62.702 63.100 0.004 0.000 0.784 112 P CB 0.577 32.258 31.700 -0.032 0.000 0.923 113 L N 2.073 123.287 121.223 -0.014 0.000 2.399 113 L HA 0.444 4.784 4.340 -0.000 0.000 0.266 113 L C 0.924 177.725 176.870 -0.116 0.000 1.114 113 L CA -0.365 54.462 54.840 -0.022 0.000 0.804 113 L CB 0.271 42.302 42.059 -0.047 0.000 1.146 113 L HN 0.308 nan 8.230 nan 0.000 0.451 114 K N 1.606 121.899 120.400 -0.178 0.000 2.468 114 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 114 K C -1.364 175.028 176.600 -0.346 0.000 0.932 114 K CA -0.929 55.064 56.287 -0.490 0.000 0.794 114 K CB 1.921 33.932 32.500 -0.815 0.000 1.241 114 K HN 0.389 nan 8.250 nan 0.000 0.428 115 Y N -0.848 119.503 120.300 0.086 0.000 3.305 115 Y HA -0.278 4.271 4.550 -0.001 0.000 0.212 115 Y C -0.703 175.282 175.900 0.140 0.000 1.248 115 Y CA 0.452 58.597 58.100 0.074 0.000 1.359 115 Y CB -1.816 36.667 38.460 0.039 0.000 1.407 115 Y HN 0.640 nan 8.280 nan 0.000 0.572 116 W N 5.494 126.815 121.300 0.035 0.000 2.342 116 W HA 0.382 5.041 4.660 -0.001 0.000 0.310 116 W C -2.128 174.367 176.519 -0.040 0.000 1.128 116 W CA -1.891 55.463 57.345 0.015 0.000 1.322 116 W CB 1.322 30.790 29.460 0.014 0.000 1.251 116 W HN 0.055 nan 8.180 nan 0.000 0.439 117 P HA 0.175 nan 4.420 nan 0.000 0.274 117 P C -1.019 175.738 177.300 -0.904 0.000 1.260 117 P CA 0.112 62.790 63.100 -0.703 0.000 0.793 117 P CB 1.513 32.751 31.700 -0.771 0.000 1.048 118 K N 0.020 120.010 120.400 -0.683 0.000 2.118 118 K HA 0.551 4.870 4.320 -0.000 0.000 0.254 118 K C -0.632 175.555 176.600 -0.688 0.000 0.961 118 K CA -0.408 55.587 56.287 -0.486 0.000 0.876 118 K CB 0.837 33.199 32.500 -0.231 0.000 1.077 118 K HN 0.338 nan 8.250 nan 0.000 0.440 119 F N 1.004 120.852 119.950 -0.170 0.000 2.532 119 F HA 0.152 4.679 4.527 -0.000 0.000 0.321 119 F C 0.803 176.548 175.800 -0.092 0.000 1.089 119 F CA -0.695 57.218 58.000 -0.145 0.000 0.926 119 F CB 1.553 40.456 39.000 -0.162 0.000 1.168 119 F HN 0.623 nan 8.300 nan 0.000 0.459 120 D N -0.100 120.357 120.400 0.095 0.000 2.469 120 D HA 0.052 4.692 4.640 -0.000 0.000 0.213 120 D C -0.053 176.273 176.300 0.044 0.000 1.135 120 D CA 0.016 54.044 54.000 0.046 0.000 0.834 120 D CB 0.112 40.916 40.800 0.007 0.000 1.009 120 D HN 0.321 nan 8.370 nan 0.000 0.507 121 K N 1.134 121.569 120.400 0.059 0.000 2.249 121 K HA 0.142 4.462 4.320 -0.000 0.000 0.280 121 K C 1.026 177.633 176.600 0.013 0.000 1.033 121 K CA -0.305 56.001 56.287 0.032 0.000 0.946 121 K CB 2.182 34.700 32.500 0.031 0.000 1.005 121 K HN -0.121 nan 8.250 nan 0.000 0.469 122 K N 2.191 122.597 120.400 0.010 0.000 2.211 122 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 122 K C 0.296 176.884 176.600 -0.019 0.000 1.050 122 K CA 1.316 57.603 56.287 0.000 0.000 0.945 122 K CB 0.303 32.809 32.500 0.010 0.000 0.732 122 K HN 0.490 nan 8.250 nan 0.000 0.451 123 Q N 0.645 120.435 119.800 -0.017 0.000 2.353 123 Q HA 0.459 4.799 4.340 -0.000 0.000 0.268 123 Q C -1.704 174.259 176.000 -0.062 0.000 1.045 123 Q CA -0.743 55.039 55.803 -0.035 0.000 0.811 123 Q CB 1.440 30.182 28.738 0.005 0.000 1.305 123 Q HN 0.135 nan 8.270 nan 0.000 0.447 124 L N 2.309 123.459 121.223 -0.122 0.000 2.431 124 L HA 0.735 5.075 4.340 -0.000 0.000 0.266 124 L C -0.470 176.288 176.870 -0.187 0.000 0.978 124 L CA -1.110 53.631 54.840 -0.165 0.000 0.822 124 L CB 2.044 43.931 42.059 -0.288 0.000 1.310 124 L HN 0.819 nan 8.230 nan 0.000 0.409 125 A N 2.441 125.173 122.820 -0.146 0.000 2.406 125 A HA 0.316 4.635 4.320 -0.000 0.000 0.243 125 A C 1.048 178.493 177.584 -0.231 0.000 1.082 125 A CA 0.017 51.950 52.037 -0.172 0.000 0.786 125 A CB 0.219 19.220 19.000 0.001 0.000 1.029 125 A HN 0.792 nan 8.150 nan 0.000 0.495 126 I N 1.094 121.539 120.570 -0.209 0.000 2.493 126 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 126 I C 2.444 178.373 176.117 -0.314 0.000 1.160 126 I CA 1.687 62.878 61.300 -0.182 0.000 1.445 126 I CB -0.146 37.844 38.000 -0.017 0.000 1.086 126 I HN 0.809 nan 8.210 nan 0.000 0.433 127 S N -0.678 114.786 115.700 -0.394 0.000 2.428 127 S HA -0.106 4.364 4.470 -0.000 0.000 0.230 127 S C 1.916 176.214 174.600 -0.505 0.000 1.014 127 S CA 1.281 59.012 58.200 -0.782 0.000 0.957 127 S CB -0.662 62.398 63.200 -0.234 0.000 0.784 127 S HN 0.332 nan 8.310 nan 0.000 0.499 128 T N 2.993 117.251 114.554 -0.493 0.000 2.770 128 T HA 0.121 4.471 4.350 -0.000 0.000 0.263 128 T C 1.644 175.761 174.700 -0.972 0.000 1.039 128 T CA 0.889 62.418 62.100 -0.953 0.000 1.142 128 T CB -0.395 68.159 68.868 -0.524 0.000 0.868 128 T HN 0.146 nan 8.240 nan 0.000 0.435 129 L N 1.694 122.534 121.223 -0.639 0.000 2.042 129 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 129 L C 2.299 178.819 176.870 -0.582 0.000 1.076 129 L CA 1.731 56.215 54.840 -0.595 0.000 0.749 129 L CB -1.359 40.346 42.059 -0.590 0.000 0.893 129 L HN 0.322 nan 8.230 nan 0.000 0.432 130 D N -0.493 119.614 120.400 -0.488 0.000 2.092 130 D HA -0.287 4.353 4.640 -0.000 0.000 0.193 130 D C 2.160 178.497 176.300 0.061 0.000 0.994 130 D CA 1.700 55.613 54.000 -0.144 0.000 0.828 130 D CB -0.144 40.644 40.800 -0.021 0.000 0.963 130 D HN 0.350 nan 8.370 nan 0.000 0.450 131 F N 0.093 120.134 119.950 0.152 0.000 2.325 131 F HA 0.202 4.729 4.527 -0.000 0.000 0.299 131 F C 1.878 177.801 175.800 0.204 0.000 1.090 131 F CA 0.461 58.654 58.000 0.320 0.000 1.392 131 F CB -0.641 38.572 39.000 0.356 0.000 1.053 131 F HN -0.121 nan 8.300 nan 0.000 0.521 132 E N 1.651 121.925 120.200 0.124 0.000 2.028 132 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 132 E C 2.493 179.312 176.600 0.365 0.000 0.988 132 E CA 1.536 58.090 56.400 0.257 0.000 0.799 132 E CB -0.638 29.118 29.700 0.094 0.000 0.755 132 E HN 0.521 nan 8.360 nan 0.000 0.447 133 I N 0.818 121.498 120.570 0.183 0.000 2.127 133 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 133 I C 2.533 178.669 176.117 0.031 0.000 1.075 133 I CA 1.356 62.673 61.300 0.029 0.000 1.334 133 I CB -0.232 37.541 38.000 -0.377 0.000 1.040 133 I HN -0.004 nan 8.210 nan 0.000 0.405 134 R N 0.438 120.962 120.500 0.041 0.000 2.237 134 R HA -0.052 4.287 4.340 -0.000 0.000 0.219 134 R C 2.268 178.637 176.300 0.116 0.000 1.080 134 R CA 1.047 57.134 56.100 -0.021 0.000 0.995 134 R CB -0.276 29.803 30.300 -0.369 0.000 0.875 134 R HN 0.396 nan 8.270 nan 0.000 0.462 135 A N 0.679 123.651 122.820 0.254 0.000 1.898 135 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 135 A C 2.086 179.813 177.584 0.238 0.000 1.183 135 A CA 1.016 53.222 52.037 0.281 0.000 0.622 135 A CB -0.275 18.914 19.000 0.315 0.000 0.824 135 A HN 0.204 nan 8.150 nan 0.000 0.444 136 Q N 0.557 120.518 119.800 0.267 0.000 2.061 136 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 136 Q C 1.769 177.915 176.000 0.242 0.000 0.984 136 Q CA 2.130 58.096 55.803 0.272 0.000 0.846 136 Q CB -0.665 28.238 28.738 0.275 0.000 0.902 136 Q HN 0.631 nan 8.270 nan 0.000 0.421 137 L N 0.131 121.432 121.223 0.129 0.000 2.027 137 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 137 L C 2.641 179.559 176.870 0.080 0.000 1.074 137 L CA 1.754 56.642 54.840 0.081 0.000 0.745 137 L CB -1.349 40.634 42.059 -0.126 0.000 0.898 137 L HN 0.452 nan 8.230 nan 0.000 0.433 138 T N -3.208 111.391 114.554 0.075 0.000 2.777 138 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 138 T C 1.890 176.659 174.700 0.116 0.000 1.040 138 T CA 0.784 62.947 62.100 0.104 0.000 1.141 138 T CB -0.190 68.816 68.868 0.230 0.000 0.868 138 T HN 0.209 nan 8.240 nan 0.000 0.444 139 Q N 0.637 120.517 119.800 0.134 0.000 2.062 139 Q HA 0.174 4.514 4.340 -0.000 0.000 0.196 139 Q C 2.457 178.498 176.000 0.068 0.000 0.967 139 Q CA 0.865 56.736 55.803 0.113 0.000 0.832 139 Q CB -0.262 28.559 28.738 0.138 0.000 0.899 139 Q HN 0.487 nan 8.270 nan 0.000 0.442 140 I N -0.253 120.342 120.570 0.041 0.000 2.731 140 I HA -0.076 4.093 4.170 -0.000 0.000 0.260 140 I C 1.571 177.482 176.117 -0.344 0.000 1.138 140 I CA 1.042 62.242 61.300 -0.167 0.000 1.461 140 I CB -0.825 36.994 38.000 -0.301 0.000 1.128 140 I HN 0.262 nan 8.210 nan 0.000 0.438 141 H N 0.468 119.515 119.070 -0.039 0.000 2.549 141 H HA 0.336 4.892 4.556 -0.000 0.000 0.279 141 H C 1.418 176.704 175.328 -0.072 0.000 1.018 141 H CA 0.748 56.754 56.048 -0.070 0.000 1.175 141 H CB 0.799 30.494 29.762 -0.113 0.000 1.485 141 H HN 0.403 nan 8.280 nan 0.000 0.543 142 G N 1.573 110.394 108.800 0.036 0.000 2.143 142 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.249 142 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.249 142 G C 0.266 175.155 174.900 -0.018 0.000 0.981 142 G CA 0.024 45.135 45.100 0.018 0.000 0.665 142 G HN 0.367 nan 8.290 nan 0.000 0.528 143 L N -0.220 120.948 121.223 -0.092 0.000 2.525 143 L HA 0.247 4.587 4.340 -0.000 0.000 0.278 143 L C 1.830 178.579 176.870 -0.201 0.000 1.218 143 L CA 0.858 55.519 54.840 -0.298 0.000 0.878 143 L CB -0.044 41.684 42.059 -0.552 0.000 1.127 143 L HN 0.590 nan 8.230 nan 0.000 0.492 144 Y N 1.349 121.694 120.300 0.076 0.000 4.784 144 Y HA -0.342 4.208 4.550 -0.001 0.000 0.278 144 Y C 1.768 177.720 175.900 0.087 0.000 0.980 144 Y CA 1.369 59.525 58.100 0.094 0.000 1.845 144 Y CB -1.421 37.119 38.460 0.133 0.000 1.177 144 Y HN 0.619 nan 8.280 nan 0.000 0.460 145 R N 1.095 121.708 120.500 0.188 0.000 2.299 145 R HA 0.258 4.598 4.340 -0.000 0.000 0.197 145 R C 0.404 176.768 176.300 0.108 0.000 0.971 145 R CA 0.924 57.106 56.100 0.138 0.000 1.030 145 R CB 0.264 30.626 30.300 0.104 0.000 0.932 145 R HN 0.411 nan 8.270 nan 0.000 0.477 146 S N -2.333 113.431 115.700 0.106 0.000 2.565 146 S HA 0.215 4.685 4.470 -0.000 0.000 0.269 146 S C 0.370 175.030 174.600 0.099 0.000 1.153 146 S CA -0.955 57.300 58.200 0.091 0.000 0.835 146 S CB 1.882 65.128 63.200 0.076 0.000 1.122 146 S HN -0.082 nan 8.310 nan 0.000 0.462 147 S N 1.220 116.973 115.700 0.089 0.000 2.420 147 S HA -0.139 4.330 4.470 -0.000 0.000 0.237 147 S C 1.352 176.010 174.600 0.098 0.000 1.023 147 S CA 1.694 59.946 58.200 0.088 0.000 0.991 147 S CB -0.587 62.654 63.200 0.068 0.000 0.792 147 S HN 0.912 nan 8.310 nan 0.000 0.488 148 D N 0.559 121.025 120.400 0.110 0.000 2.328 148 D HA 0.018 4.657 4.640 -0.000 0.000 0.221 148 D C 0.068 176.486 176.300 0.196 0.000 1.072 148 D CA 0.174 54.274 54.000 0.166 0.000 0.850 148 D CB 0.039 40.945 40.800 0.176 0.000 0.922 148 D HN 0.242 nan 8.370 nan 0.000 0.516 149 K N 0.274 120.730 120.400 0.094 0.000 2.992 149 K HA 0.179 4.499 4.320 -0.000 0.000 0.178 149 K C -0.190 176.417 176.600 0.011 0.000 1.122 149 K CA -0.120 56.164 56.287 -0.005 0.000 0.926 149 K CB 1.219 33.687 32.500 -0.053 0.000 1.121 149 K HN 0.037 nan 8.250 nan 0.000 0.610 150 T N -3.222 111.369 114.554 0.062 0.000 3.144 150 T HA 0.292 4.642 4.350 -0.000 0.000 0.290 150 T C 0.632 175.418 174.700 0.143 0.000 0.966 150 T CA -0.281 61.909 62.100 0.149 0.000 0.907 150 T CB 0.977 69.946 68.868 0.168 0.000 1.152 150 T HN 0.340 nan 8.240 nan 0.000 0.532 151 G N -1.185 107.655 108.800 0.067 0.000 2.687 151 G HA2 0.759 4.719 3.960 -0.000 0.000 0.291 151 G HA3 0.759 4.719 3.960 -0.000 0.000 0.291 151 G C -0.281 174.636 174.900 0.028 0.000 1.420 151 G CA -0.272 44.873 45.100 0.075 0.000 0.796 151 G HN 1.025 nan 8.290 nan 0.000 0.485 152 G N -1.546 107.292 108.800 0.062 0.000 2.270 152 G HA2 0.616 4.576 3.960 -0.000 0.000 0.268 152 G HA3 0.616 4.576 3.960 -0.000 0.000 0.268 152 G C -1.110 173.869 174.900 0.132 0.000 1.312 152 G CA 0.542 45.683 45.100 0.068 0.000 1.050 152 G HN 2.414 nan 8.290 nan 0.000 0.474 153 Y N -2.133 118.140 120.300 -0.045 0.000 2.702 153 Y HA 0.732 5.282 4.550 -0.000 0.000 0.336 153 Y C -1.227 174.678 175.900 0.008 0.000 1.203 153 Y CA -1.829 56.222 58.100 -0.082 0.000 1.072 153 Y CB 0.564 38.959 38.460 -0.109 0.000 1.327 153 Y HN 1.428 nan 8.280 nan 0.000 0.456 154 W N 1.898 123.155 121.300 -0.071 0.000 2.761 154 W HA 0.838 5.497 4.660 -0.000 0.000 0.340 154 W C -1.933 174.679 176.519 0.155 0.000 1.072 154 W CA -1.263 55.998 57.345 -0.140 0.000 1.215 154 W CB 2.229 31.626 29.460 -0.106 0.000 1.420 154 W HN 0.858 nan 8.180 nan 0.000 0.519 155 K N 3.030 123.798 120.400 0.613 0.000 2.535 155 K HA 0.515 4.835 4.320 -0.000 0.000 0.250 155 K C -1.582 175.295 176.600 0.462 0.000 0.948 155 K CA -0.627 55.994 56.287 0.557 0.000 0.796 155 K CB 2.185 34.951 32.500 0.444 0.000 1.216 155 K HN 0.633 nan 8.250 nan 0.000 0.432 156 I N 2.981 123.851 120.570 0.500 0.000 2.377 156 I HA 0.269 4.439 4.170 -0.000 0.000 0.293 156 I C -0.432 175.839 176.117 0.257 0.000 0.987 156 I CA -0.659 60.832 61.300 0.319 0.000 1.185 156 I CB 2.142 40.334 38.000 0.320 0.000 1.341 156 I HN 0.518 nan 8.210 nan 0.000 0.455 157 T N 6.771 121.422 114.554 0.161 0.000 2.786 157 T HA 0.475 4.825 4.350 -0.000 0.000 0.283 157 T C 0.082 174.841 174.700 0.098 0.000 0.992 157 T CA -0.694 61.471 62.100 0.109 0.000 0.954 157 T CB 1.057 69.968 68.868 0.073 0.000 0.934 157 T HN 0.265 nan 8.240 nan 0.000 0.440 158 M N 2.651 122.309 119.600 0.097 0.000 2.227 158 M HA 0.316 4.796 4.480 -0.000 0.000 0.316 158 M C 1.589 177.919 176.300 0.050 0.000 1.144 158 M CA -0.807 54.545 55.300 0.086 0.000 1.121 158 M CB 0.139 32.804 32.600 0.108 0.000 1.440 158 M HN 0.399 nan 8.290 nan 0.000 0.473 159 N N 1.749 120.475 118.700 0.043 0.000 2.192 159 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 159 N C 0.782 176.305 175.510 0.022 0.000 1.013 159 N CA 1.590 54.657 53.050 0.030 0.000 0.863 159 N CB -0.248 38.255 38.487 0.026 0.000 0.990 159 N HN 0.629 nan 8.380 nan 0.000 0.430 160 D N -1.476 118.938 120.400 0.023 0.000 2.340 160 D HA 0.089 4.728 4.640 -0.000 0.000 0.220 160 D C 1.228 177.529 176.300 0.002 0.000 1.039 160 D CA 0.794 54.801 54.000 0.012 0.000 0.866 160 D CB -0.212 40.595 40.800 0.013 0.000 0.913 160 D HN 0.266 nan 8.370 nan 0.000 0.523 161 G N -0.373 108.429 108.800 0.003 0.000 2.213 161 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 161 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 161 G C 0.384 175.264 174.900 -0.033 0.000 0.991 161 G CA 0.150 45.244 45.100 -0.010 0.000 0.629 161 G HN 0.414 nan 8.290 nan 0.000 0.517 162 S N 1.276 116.950 115.700 -0.043 0.000 2.572 162 S HA 0.564 5.033 4.470 -0.000 0.000 0.279 162 S C 0.588 175.107 174.600 -0.135 0.000 1.341 162 S CA 0.801 58.929 58.200 -0.121 0.000 1.043 162 S CB 1.270 64.393 63.200 -0.127 0.000 0.887 162 S HN 1.332 nan 8.310 nan 0.000 0.516 163 T N 0.326 114.726 114.554 -0.256 0.000 2.906 163 T HA 0.719 5.069 4.350 -0.000 0.000 0.295 163 T C -1.474 173.012 174.700 -0.358 0.000 1.075 163 T CA -0.699 61.305 62.100 -0.159 0.000 1.005 163 T CB 0.827 69.662 68.868 -0.056 0.000 1.136 163 T HN 0.434 nan 8.240 nan 0.000 0.498 164 Y N -0.079 120.300 120.300 0.131 0.000 2.457 164 Y HA 0.686 5.236 4.550 -0.000 0.000 0.343 164 Y C 0.065 176.054 175.900 0.148 0.000 0.994 164 Y CA -0.852 57.342 58.100 0.157 0.000 1.031 164 Y CB 2.601 41.237 38.460 0.293 0.000 1.246 164 Y HN 0.858 nan 8.280 nan 0.000 0.449 165 Q N 1.196 121.006 119.800 0.017 0.000 2.456 165 Q HA 0.776 5.116 4.340 -0.000 0.000 0.284 165 Q C -1.697 173.888 176.000 -0.692 0.000 1.061 165 Q CA -0.755 54.880 55.803 -0.279 0.000 0.799 165 Q CB 2.682 31.343 28.738 -0.128 0.000 1.445 165 Q HN 0.665 nan 8.270 nan 0.000 0.411 166 S N 1.017 116.122 115.700 -0.993 0.000 2.546 166 S HA 0.224 4.694 4.470 -0.000 0.000 0.272 166 S C -1.913 172.424 174.600 -0.439 0.000 1.140 166 S CA -0.648 57.063 58.200 -0.815 0.000 0.920 166 S CB 1.522 64.026 63.200 -1.161 0.000 1.083 166 S HN 0.678 nan 8.310 nan 0.000 0.476 167 D N 3.355 123.631 120.400 -0.206 0.000 2.317 167 D HA 0.219 4.858 4.640 -0.000 0.000 0.252 167 D C 1.211 177.514 176.300 0.005 0.000 1.174 167 D CA -0.223 53.742 54.000 -0.058 0.000 0.866 167 D CB 0.768 41.543 40.800 -0.042 0.000 1.127 167 D HN 0.565 nan 8.370 nan 0.000 0.467 168 L N 2.699 123.953 121.223 0.052 0.000 2.465 168 L HA -0.102 4.238 4.340 -0.000 0.000 0.224 168 L C 2.008 179.023 176.870 0.241 0.000 1.145 168 L CA 0.672 55.590 54.840 0.129 0.000 0.834 168 L CB -0.334 41.755 42.059 0.051 0.000 0.944 168 L HN 0.387 nan 8.230 nan 0.000 0.451 169 S N -1.498 114.302 115.700 0.166 0.000 2.593 169 S HA 0.111 4.581 4.470 -0.000 0.000 0.217 169 S C 0.524 175.201 174.600 0.128 0.000 0.966 169 S CA -0.200 58.104 58.200 0.175 0.000 0.914 169 S CB -0.035 63.234 63.200 0.115 0.000 0.776 169 S HN 0.321 nan 8.310 nan 0.000 0.523 170 K N 0.640 121.112 120.400 0.121 0.000 2.482 170 K HA 0.422 4.742 4.320 -0.000 0.000 0.257 170 K C -0.976 175.707 176.600 0.139 0.000 0.969 170 K CA -0.933 55.404 56.287 0.084 0.000 0.842 170 K CB 1.841 34.363 32.500 0.036 0.000 1.359 170 K HN -0.030 nan 8.250 nan 0.000 0.441 171 K N 1.140 121.605 120.400 0.109 0.000 2.276 171 K HA 0.084 4.404 4.320 -0.000 0.000 0.259 171 K C -0.402 176.317 176.600 0.198 0.000 1.001 171 K CA -0.285 56.110 56.287 0.180 0.000 0.927 171 K CB 0.328 32.818 32.500 -0.016 0.000 0.969 171 K HN 0.453 nan 8.250 nan 0.000 0.490 172 F N 2.262 122.290 119.950 0.130 0.000 2.602 172 F HA -0.060 4.467 4.527 -0.000 0.000 0.367 172 F C 0.189 175.909 175.800 -0.132 0.000 1.126 172 F CA 0.472 58.456 58.000 -0.026 0.000 1.321 172 F CB 0.458 39.389 39.000 -0.115 0.000 1.094 172 F HN 0.509 nan 8.300 nan 0.000 0.594 173 E N 6.252 125.946 120.200 -0.844 0.000 1.814 173 E HA -0.029 4.321 4.350 -0.000 0.000 0.264 173 E C 0.022 176.322 176.600 -0.500 0.000 1.179 173 E CA 0.015 56.103 56.400 -0.519 0.000 0.972 173 E CB 0.061 29.531 29.700 -0.384 0.000 1.077 173 E HN 0.739 nan 8.360 nan 0.000 0.417 174 Y N 1.766 122.060 120.300 -0.011 0.000 2.242 174 Y HA -0.253 4.296 4.550 -0.001 0.000 0.291 174 Y C 2.429 178.428 175.900 0.165 0.000 1.137 174 Y CA 1.367 59.602 58.100 0.225 0.000 1.181 174 Y CB -0.123 38.489 38.460 0.254 0.000 0.989 174 Y HN 0.509 nan 8.280 nan 0.000 0.527 175 N N -0.106 118.737 118.700 0.239 0.000 2.443 175 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 175 N C 0.968 176.590 175.510 0.187 0.000 1.037 175 N CA 1.797 54.950 53.050 0.172 0.000 0.896 175 N CB -0.939 37.611 38.487 0.106 0.000 0.959 175 N HN 0.453 nan 8.380 nan 0.000 0.442 176 T N -3.762 110.898 114.554 0.176 0.000 3.132 176 T HA 0.170 4.520 4.350 -0.000 0.000 0.274 176 T C 0.202 175.078 174.700 0.292 0.000 1.011 176 T CA -0.688 61.577 62.100 0.276 0.000 0.899 176 T CB 0.195 69.141 68.868 0.130 0.000 1.089 176 T HN 0.213 nan 8.240 nan 0.000 0.543 177 E N 1.784 122.169 120.200 0.309 0.000 2.414 177 E HA 0.181 4.531 4.350 -0.000 0.000 0.263 177 E C -0.443 176.418 176.600 0.436 0.000 1.000 177 E CA -0.217 56.411 56.400 0.380 0.000 0.914 177 E CB 0.503 30.552 29.700 0.583 0.000 0.948 177 E HN 0.092 nan 8.360 nan 0.000 0.444 178 K N 4.124 124.707 120.400 0.305 0.000 2.090 178 K HA 0.349 4.669 4.320 -0.000 0.000 0.250 178 K C -2.439 174.204 176.600 0.071 0.000 1.004 178 K CA -1.928 54.501 56.287 0.236 0.000 0.919 178 K CB 0.608 33.251 32.500 0.239 0.000 1.045 178 K HN 0.339 nan 8.250 nan 0.000 0.471 179 P HA 0.076 nan 4.420 nan 0.000 0.268 179 P C -2.383 174.744 177.300 -0.289 0.000 1.208 179 P CA -0.827 62.173 63.100 -0.166 0.000 0.777 179 P CB -0.018 31.691 31.700 0.016 0.000 0.875 180 P HA 0.080 nan 4.420 nan 0.000 0.271 180 P C -0.434 176.760 177.300 -0.176 0.000 1.238 180 P CA 0.408 63.338 63.100 -0.283 0.000 0.794 180 P CB 0.219 31.807 31.700 -0.186 0.000 0.959 181 I N -2.648 117.816 120.570 -0.176 0.000 3.042 181 I HA 0.528 4.698 4.170 -0.000 0.000 0.310 181 I C -0.781 175.280 176.117 -0.093 0.000 1.117 181 I CA -1.250 59.976 61.300 -0.123 0.000 1.003 181 I CB 2.188 40.088 38.000 -0.166 0.000 1.228 181 I HN -0.014 nan 8.210 nan 0.000 0.443 182 N N 4.034 122.705 118.700 -0.047 0.000 2.405 182 N HA 0.236 4.975 4.740 -0.000 0.000 0.260 182 N C 1.182 176.662 175.510 -0.050 0.000 1.152 182 N CA -0.201 52.828 53.050 -0.036 0.000 0.948 182 N CB 1.311 39.794 38.487 -0.007 0.000 1.111 182 N HN 0.791 nan 8.380 nan 0.000 0.485 183 I N -0.502 120.021 120.570 -0.079 0.000 2.567 183 I HA -0.167 4.002 4.170 -0.000 0.000 0.257 183 I C 1.264 177.357 176.117 -0.041 0.000 1.184 183 I CA 1.211 62.453 61.300 -0.097 0.000 1.451 183 I CB -0.102 37.796 38.000 -0.170 0.000 1.089 183 I HN 0.271 nan 8.210 nan 0.000 0.441 184 D N 1.411 121.800 120.400 -0.018 0.000 2.350 184 D HA -0.213 4.427 4.640 -0.000 0.000 0.216 184 D C 1.262 177.568 176.300 0.009 0.000 0.968 184 D CA 0.877 54.879 54.000 0.003 0.000 0.894 184 D CB -0.318 40.487 40.800 0.008 0.000 0.909 184 D HN 0.641 nan 8.370 nan 0.000 0.520 185 E N -0.027 120.177 120.200 0.008 0.000 2.476 185 E HA 0.221 4.571 4.350 -0.000 0.000 0.196 185 E C 0.272 176.890 176.600 0.030 0.000 1.029 185 E CA -0.307 56.105 56.400 0.021 0.000 0.896 185 E CB 0.661 30.376 29.700 0.026 0.000 1.012 185 E HN 0.337 nan 8.360 nan 0.000 0.475 186 I N 1.890 122.473 120.570 0.021 0.000 2.452 186 I HA -0.018 4.152 4.170 -0.000 0.000 0.287 186 I C 1.503 177.642 176.117 0.037 0.000 1.079 186 I CA 0.153 61.473 61.300 0.032 0.000 1.387 186 I CB 0.934 38.938 38.000 0.007 0.000 1.404 186 I HN -0.027 nan 8.210 nan 0.000 0.522 187 K N 3.714 124.141 120.400 0.045 0.000 2.005 187 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 187 K C 0.572 177.195 176.600 0.038 0.000 1.044 187 K CA 1.260 57.570 56.287 0.038 0.000 0.942 187 K CB 0.328 32.850 32.500 0.037 0.000 0.727 187 K HN 0.844 nan 8.250 nan 0.000 0.439 188 T N -2.061 112.519 114.554 0.044 0.000 2.843 188 T HA 0.573 4.922 4.350 -0.000 0.000 0.302 188 T C -0.603 174.122 174.700 0.042 0.000 1.232 188 T CA -0.964 61.158 62.100 0.036 0.000 1.009 188 T CB 1.744 70.631 68.868 0.031 0.000 1.254 188 T HN -0.002 nan 8.240 nan 0.000 0.504 189 I N 1.062 121.638 120.570 0.011 0.000 2.499 189 I HA 0.479 4.649 4.170 -0.000 0.000 0.288 189 I C -0.477 175.617 176.117 -0.038 0.000 1.048 189 I CA -0.753 60.544 61.300 -0.005 0.000 1.062 189 I CB 2.243 40.196 38.000 -0.078 0.000 1.238 189 I HN 0.704 nan 8.210 nan 0.000 0.426 190 E N 4.393 124.599 120.200 0.011 0.000 2.244 190 E HA 0.859 5.209 4.350 -0.000 0.000 0.266 190 E C -1.020 175.503 176.600 -0.128 0.000 0.914 190 E CA -1.000 55.371 56.400 -0.049 0.000 0.794 190 E CB 2.888 32.610 29.700 0.036 0.000 1.210 190 E HN 0.670 nan 8.360 nan 0.000 0.414 191 A N 2.382 125.042 122.820 -0.267 0.000 2.488 191 A HA 0.451 4.771 4.320 -0.000 0.000 0.295 191 A C -1.301 176.023 177.584 -0.434 0.000 1.045 191 A CA -0.732 51.078 52.037 -0.377 0.000 0.703 191 A CB 1.296 20.132 19.000 -0.272 0.000 1.271 191 A HN 0.564 nan 8.150 nan 0.000 0.400 192 E N 1.819 121.679 120.200 -0.568 0.000 2.272 192 E HA 0.585 4.935 4.350 -0.000 0.000 0.269 192 E C -1.285 175.164 176.600 -0.252 0.000 0.877 192 E CA -0.543 55.650 56.400 -0.344 0.000 0.755 192 E CB 2.572 32.135 29.700 -0.228 0.000 1.192 192 E HN 0.600 nan 8.360 nan 0.000 0.422 193 I N 2.226 122.666 120.570 -0.217 0.000 2.493 193 I HA 0.331 4.501 4.170 -0.000 0.000 0.298 193 I C -0.177 175.835 176.117 -0.175 0.000 0.998 193 I CA -0.464 60.710 61.300 -0.210 0.000 1.137 193 I CB 1.565 39.394 38.000 -0.286 0.000 1.310 193 I HN 0.474 nan 8.210 nan 0.000 0.445 194 N N 0.000 118.665 118.700 -0.058 0.000 1.763 194 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 194 N CA 0.000 53.132 53.050 0.137 0.000 0.885 194 N CB 0.000 38.564 38.487 0.128 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667