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_B 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 0.000 174.630 174.600 0.051 0.000 1.055 1 S CA 0.000 58.226 58.200 0.044 0.000 1.107 1 S CB 0.000 63.221 63.200 0.035 0.000 0.593 2 T N 1.437 116.024 114.554 0.055 0.000 2.940 2 T HA 0.744 5.095 4.350 0.000 0.000 0.288 2 T C 0.009 174.737 174.700 0.046 0.000 1.045 2 T CA -0.941 61.196 62.100 0.061 0.000 1.018 2 T CB 1.062 69.977 68.868 0.079 0.000 1.151 2 T HN 0.673 nan 8.240 nan 0.000 0.529 3 N N -0.220 118.505 118.700 0.042 0.000 2.447 3 N HA 0.275 5.015 4.740 0.000 0.000 0.271 3 N C 0.078 175.602 175.510 0.023 0.000 1.226 3 N CA -0.595 52.473 53.050 0.029 0.000 0.980 3 N CB 0.058 38.560 38.487 0.025 0.000 1.206 3 N HN 0.514 nan 8.380 nan 0.000 0.558 4 D N -1.031 119.378 120.400 0.015 0.000 2.178 4 D HA -0.162 4.479 4.640 0.000 0.000 0.201 4 D C 1.225 177.524 176.300 -0.002 0.000 0.980 4 D CA 1.088 55.093 54.000 0.010 0.000 0.842 4 D CB -0.349 40.456 40.800 0.008 0.000 0.948 4 D HN 0.707 nan 8.370 nan 0.000 0.472 5 N N 0.347 119.042 118.700 -0.008 0.000 2.058 5 N HA -0.135 4.605 4.740 0.000 0.000 0.191 5 N C 1.550 177.026 175.510 -0.058 0.000 1.037 5 N CA 0.928 53.963 53.050 -0.026 0.000 0.848 5 N CB -0.133 38.343 38.487 -0.017 0.000 1.021 5 N HN -0.034 nan 8.380 nan 0.000 0.422 6 I N 1.097 121.639 120.570 -0.048 0.000 2.208 6 I HA -0.205 3.965 4.170 0.000 0.000 0.245 6 I C 2.042 178.115 176.117 -0.074 0.000 1.097 6 I CA 1.250 62.494 61.300 -0.092 0.000 1.363 6 I CB -1.074 36.941 38.000 0.025 0.000 1.051 6 I HN 0.289 nan 8.210 nan 0.000 0.413 7 K N 0.355 120.753 120.400 -0.003 0.000 2.097 7 K HA -0.188 4.132 4.320 0.000 0.000 0.206 7 K C 1.710 178.326 176.600 0.028 0.000 1.049 7 K CA 1.337 57.641 56.287 0.030 0.000 0.933 7 K CB -0.093 32.428 32.500 0.036 0.000 0.717 7 K HN 0.310 nan 8.250 nan 0.000 0.442 8 D N 0.922 121.323 120.400 0.002 0.000 2.144 8 D HA -0.103 4.538 4.640 0.000 0.000 0.200 8 D C 1.932 178.257 176.300 0.041 0.000 0.978 8 D CA 0.893 54.904 54.000 0.019 0.000 0.833 8 D CB -0.033 40.760 40.800 -0.011 0.000 0.961 8 D HN 0.136 nan 8.370 nan 0.000 0.470 9 L N 0.589 121.780 121.223 -0.053 0.000 2.083 9 L HA -0.106 4.234 4.340 0.000 0.000 0.209 9 L C 2.569 179.555 176.870 0.194 0.000 1.083 9 L CA 0.500 55.319 54.840 -0.036 0.000 0.752 9 L CB -0.271 41.426 42.059 -0.602 0.000 0.899 9 L HN 0.100 nan 8.230 nan 0.000 0.433 10 L N -0.221 121.080 121.223 0.131 0.000 2.141 10 L HA -0.227 4.114 4.340 0.000 0.000 0.209 10 L C 1.877 178.903 176.870 0.260 0.000 1.094 10 L CA 1.617 56.652 54.840 0.324 0.000 0.763 10 L CB -0.282 41.930 42.059 0.254 0.000 0.908 10 L HN 0.302 nan 8.230 nan 0.000 0.437 11 D N -1.079 119.435 120.400 0.189 0.000 2.183 11 D HA -0.215 4.426 4.640 0.000 0.000 0.203 11 D C 1.714 178.116 176.300 0.170 0.000 0.969 11 D CA 0.723 54.815 54.000 0.153 0.000 0.842 11 D CB -0.047 40.825 40.800 0.122 0.000 0.957 11 D HN 0.466 nan 8.370 nan 0.000 0.484 12 W N -0.025 121.260 121.300 -0.026 0.000 2.441 12 W HA -0.163 4.497 4.660 0.000 0.000 0.302 12 W C 0.691 177.098 176.519 -0.186 0.000 1.191 12 W CA 0.704 57.946 57.345 -0.172 0.000 1.327 12 W CB -0.291 28.969 29.460 -0.333 0.000 1.128 12 W HN -0.034 nan 8.180 nan 0.000 0.522 13 Y N 1.357 121.844 120.300 0.311 0.000 2.502 13 Y HA -0.063 4.488 4.550 0.000 0.000 0.295 13 Y C 2.304 178.283 175.900 0.132 0.000 1.193 13 Y CA 1.287 59.527 58.100 0.232 0.000 1.295 13 Y CB -0.503 38.224 38.460 0.446 0.000 1.059 13 Y HN -0.046 nan 8.280 nan 0.000 0.514 14 S N -2.713 113.092 115.700 0.176 0.000 2.666 14 S HA 0.046 4.516 4.470 0.000 0.000 0.239 14 S C 1.128 175.736 174.600 0.012 0.000 1.031 14 S CA 0.098 58.368 58.200 0.117 0.000 1.015 14 S CB -0.404 62.883 63.200 0.144 0.000 0.981 14 S HN 0.195 nan 8.310 nan 0.000 0.547 15 S N 1.120 116.767 115.700 -0.089 0.000 2.660 15 S HA 0.568 5.038 4.470 0.000 0.000 0.227 15 S C 1.278 175.762 174.600 -0.193 0.000 0.948 15 S CA 0.015 58.129 58.200 -0.142 0.000 0.948 15 S CB -0.837 62.250 63.200 -0.188 0.000 0.779 15 S HN 1.426 nan 8.310 nan 0.000 0.487 16 G N 1.246 109.943 108.800 -0.172 0.000 2.697 16 G HA2 -0.001 3.959 3.960 0.000 0.000 0.240 16 G HA3 -0.001 3.959 3.960 0.000 0.000 0.240 16 G C -0.259 174.441 174.900 -0.334 0.000 1.346 16 G CA -0.246 44.745 45.100 -0.182 0.000 0.887 16 G HN 1.788 nan 8.290 nan 0.000 0.569 17 S N -1.242 114.290 115.700 -0.280 0.000 2.643 17 S HA 0.680 5.150 4.470 0.000 0.000 0.270 17 S C -1.941 172.534 174.600 -0.209 0.000 1.166 17 S CA -0.319 57.660 58.200 -0.367 0.000 0.815 17 S CB 2.429 65.266 63.200 -0.606 0.000 1.139 17 S HN 0.864 nan 8.310 nan 0.000 0.472 18 D N 1.316 121.615 120.400 -0.168 0.000 2.256 18 D HA 0.651 5.291 4.640 0.000 0.000 0.240 18 D C -1.014 175.223 176.300 -0.105 0.000 1.062 18 D CA 0.041 53.961 54.000 -0.134 0.000 0.832 18 D CB 1.731 42.535 40.800 0.006 0.000 1.135 18 D HN 0.537 nan 8.370 nan 0.000 0.484 19 T N 2.313 116.676 114.554 -0.319 0.000 2.847 19 T HA 0.504 4.854 4.350 0.000 0.000 0.291 19 T C -0.742 173.655 174.700 -0.505 0.000 0.998 19 T CA -0.486 61.470 62.100 -0.240 0.000 0.967 19 T CB 0.230 68.998 68.868 -0.168 0.000 0.954 19 T HN 0.087 nan 8.240 nan 0.000 0.441 20 F N 1.947 121.869 119.950 -0.047 0.000 2.556 20 F HA 0.582 5.110 4.527 0.000 0.000 0.314 20 F C 0.710 176.489 175.800 -0.036 0.000 1.106 20 F CA -0.898 57.070 58.000 -0.054 0.000 0.911 20 F CB 2.223 41.176 39.000 -0.078 0.000 1.190 20 F HN 0.468 nan 8.300 nan 0.000 0.448 21 T N -1.035 113.598 114.554 0.131 0.000 2.885 21 T HA 0.417 4.767 4.350 0.000 0.000 0.285 21 T C -0.090 174.645 174.700 0.058 0.000 1.019 21 T CA -0.818 61.323 62.100 0.068 0.000 1.010 21 T CB 1.458 70.343 68.868 0.029 0.000 1.022 21 T HN 0.652 nan 8.240 nan 0.000 0.466 22 N N 0.700 119.415 118.700 0.025 0.000 2.754 22 N HA -0.166 4.574 4.740 0.000 0.000 0.248 22 N C -0.154 175.356 175.510 -0.000 0.000 1.093 22 N CA 0.822 53.876 53.050 0.006 0.000 0.699 22 N CB -1.275 37.219 38.487 0.012 0.000 1.016 22 N HN 0.707 nan 8.380 nan 0.000 0.552 23 S N 0.031 115.724 115.700 -0.011 0.000 2.617 23 S HA 0.235 4.705 4.470 0.000 0.000 0.259 23 S C 0.273 174.840 174.600 -0.055 0.000 1.301 23 S CA -0.412 57.766 58.200 -0.037 0.000 0.984 23 S CB 1.404 64.567 63.200 -0.062 0.000 0.954 23 S HN 0.336 nan 8.310 nan 0.000 0.572 24 E N 0.443 120.609 120.200 -0.056 0.000 2.248 24 E HA 0.407 4.757 4.350 0.000 0.000 0.267 24 E C -1.546 175.027 176.600 -0.045 0.000 0.877 24 E CA -0.686 55.687 56.400 -0.046 0.000 0.759 24 E CB 1.303 30.987 29.700 -0.027 0.000 1.182 24 E HN 0.317 nan 8.360 nan 0.000 0.418 25 V N 5.806 125.699 119.914 -0.036 0.000 2.470 25 V HA 0.000 4.121 4.120 0.000 0.000 0.276 25 V C 0.873 176.969 176.094 0.002 0.000 1.040 25 V CA 0.021 62.313 62.300 -0.012 0.000 1.008 25 V CB 0.827 32.661 31.823 0.019 0.000 0.990 25 V HN 0.783 nan 8.190 nan 0.000 0.477 26 L N 3.279 124.502 121.223 0.000 0.000 2.221 26 L HA 0.377 4.717 4.340 0.000 0.000 0.202 26 L C 0.609 177.487 176.870 0.013 0.000 1.074 26 L CA 1.295 56.136 54.840 0.002 0.000 0.795 26 L CB -0.176 41.878 42.059 -0.009 0.000 0.960 26 L HN 0.879 nan 8.230 nan 0.000 0.458 27 D N -2.456 117.957 120.400 0.021 0.000 2.663 27 D HA 0.284 4.924 4.640 0.000 0.000 0.233 27 D C -1.422 174.903 176.300 0.042 0.000 1.240 27 D CA -0.485 53.531 54.000 0.028 0.000 0.774 27 D CB 1.139 41.953 40.800 0.022 0.000 1.443 27 D HN -0.174 nan 8.370 nan 0.000 0.441 28 N N 1.446 120.170 118.700 0.040 0.000 2.549 28 N HA 0.461 5.202 4.740 0.000 0.000 0.281 28 N C -1.716 173.812 175.510 0.030 0.000 1.084 28 N CA -0.313 52.763 53.050 0.042 0.000 0.862 28 N CB 1.546 40.056 38.487 0.039 0.000 1.333 28 N HN 0.274 nan 8.380 nan 0.000 0.523 29 S N 1.314 117.038 115.700 0.041 0.000 2.726 29 S HA 0.479 4.950 4.470 0.000 0.000 0.308 29 S C -0.481 174.140 174.600 0.036 0.000 1.115 29 S CA -0.697 57.523 58.200 0.033 0.000 0.965 29 S CB 1.363 64.586 63.200 0.039 0.000 1.145 29 S HN 0.523 nan 8.310 nan 0.000 0.532 30 L N 2.252 123.491 121.223 0.027 0.000 2.477 30 L HA 0.469 4.809 4.340 0.000 0.000 0.272 30 L C 1.196 178.098 176.870 0.053 0.000 1.157 30 L CA 1.686 56.541 54.840 0.025 0.000 0.889 30 L CB -0.698 41.369 42.059 0.013 0.000 1.158 30 L HN 0.988 nan 8.230 nan 0.000 0.473 31 G N 2.594 111.443 108.800 0.081 0.000 2.179 31 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 31 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 31 G C 0.180 175.205 174.900 0.208 0.000 0.977 31 G CA 0.465 45.644 45.100 0.132 0.000 0.641 31 G HN 1.361 nan 8.290 nan 0.000 0.533 32 S N -1.204 114.629 115.700 0.222 0.000 2.625 32 S HA 0.859 5.329 4.470 0.000 0.000 0.271 32 S C -0.917 173.841 174.600 0.264 0.000 1.161 32 S CA -0.611 57.747 58.200 0.263 0.000 0.820 32 S CB 2.250 65.526 63.200 0.128 0.000 1.137 32 S HN 0.658 nan 8.310 nan 0.000 0.470 33 M N 1.442 121.208 119.600 0.278 0.000 2.322 33 M HA 0.455 4.935 4.480 0.000 0.000 0.286 33 M C -0.962 175.409 176.300 0.118 0.000 1.111 33 M CA -0.360 55.063 55.300 0.205 0.000 0.941 33 M CB 2.872 35.656 32.600 0.307 0.000 1.671 33 M HN 0.863 nan 8.290 nan 0.000 0.470 34 R N 3.522 124.059 120.500 0.062 0.000 2.295 34 R HA 0.799 5.139 4.340 0.000 0.000 0.324 34 R C -1.781 174.518 176.300 -0.001 0.000 0.968 34 R CA -0.268 55.840 56.100 0.015 0.000 0.837 34 R CB 0.966 31.269 30.300 0.005 0.000 1.133 34 R HN 0.749 nan 8.270 nan 0.000 0.450 35 I N 3.364 123.914 120.570 -0.034 0.000 2.545 35 I HA 0.287 4.457 4.170 0.000 0.000 0.292 35 I C -0.777 175.287 176.117 -0.088 0.000 1.040 35 I CA -1.108 60.158 61.300 -0.056 0.000 1.068 35 I CB 2.281 40.241 38.000 -0.065 0.000 1.251 35 I HN 0.433 nan 8.210 nan 0.000 0.424 36 K N 4.997 125.351 120.400 -0.076 0.000 2.234 36 K HA 0.381 4.701 4.320 0.000 0.000 0.277 36 K C -0.801 175.741 176.600 -0.097 0.000 1.038 36 K CA -0.148 56.093 56.287 -0.077 0.000 0.888 36 K CB 0.543 33.016 32.500 -0.046 0.000 1.091 36 K HN 0.495 nan 8.250 nan 0.000 0.467 37 N N 0.997 119.615 118.700 -0.137 0.000 2.495 37 N HA 0.067 4.807 4.740 0.000 0.000 0.280 37 N C 0.632 176.123 175.510 -0.032 0.000 1.168 37 N CA -0.208 52.754 53.050 -0.146 0.000 0.978 37 N CB 1.204 39.453 38.487 -0.396 0.000 1.191 37 N HN 0.742 nan 8.380 nan 0.000 0.497 38 T N -2.535 112.037 114.554 0.030 0.000 2.897 38 T HA -0.201 4.150 4.350 0.000 0.000 0.271 38 T C 0.944 175.671 174.700 0.044 0.000 1.084 38 T CA 1.372 63.496 62.100 0.040 0.000 1.123 38 T CB -0.376 68.522 68.868 0.050 0.000 0.865 38 T HN 0.675 nan 8.240 nan 0.000 0.496 39 D N 0.586 121.029 120.400 0.071 0.000 2.349 39 D HA 0.277 4.917 4.640 0.000 0.000 0.224 39 D C 1.657 177.973 176.300 0.028 0.000 1.029 39 D CA 0.574 54.609 54.000 0.058 0.000 0.879 39 D CB -0.646 40.214 40.800 0.099 0.000 0.906 39 D HN 0.611 nan 8.370 nan 0.000 0.528 40 G N -0.076 108.733 108.800 0.014 0.000 2.213 40 G HA2 -0.265 3.696 3.960 0.000 0.000 0.226 40 G HA3 -0.265 3.696 3.960 0.000 0.000 0.226 40 G C 0.461 175.361 174.900 -0.001 0.000 0.992 40 G CA 0.227 45.329 45.100 0.003 0.000 0.632 40 G HN 0.790 nan 8.290 nan 0.000 0.511 41 S N 0.590 116.295 115.700 0.009 0.000 2.600 41 S HA 0.734 5.204 4.470 0.000 0.000 0.265 41 S C 0.267 174.844 174.600 -0.040 0.000 1.325 41 S CA -0.456 57.761 58.200 0.028 0.000 1.002 41 S CB 1.547 64.853 63.200 0.177 0.000 0.921 41 S HN 0.508 nan 8.310 nan 0.000 0.554 42 I N 1.381 121.915 120.570 -0.060 0.000 2.441 42 I HA 0.389 4.559 4.170 0.000 0.000 0.295 42 I C -0.144 175.896 176.117 -0.127 0.000 0.994 42 I CA -0.423 60.812 61.300 -0.108 0.000 1.144 42 I CB 1.609 39.536 38.000 -0.122 0.000 1.314 42 I HN 0.648 nan 8.210 nan 0.000 0.445 43 S N 6.563 122.176 115.700 -0.145 0.000 2.498 43 S HA 0.592 5.063 4.470 0.000 0.000 0.317 43 S C -0.276 174.251 174.600 -0.123 0.000 1.090 43 S CA -0.532 57.578 58.200 -0.149 0.000 1.089 43 S CB 1.205 64.287 63.200 -0.197 0.000 0.997 43 S HN 0.341 nan 8.310 nan 0.000 0.470 44 L N 5.273 126.405 121.223 -0.152 0.000 2.283 44 L HA 0.525 4.865 4.340 0.000 0.000 0.281 44 L C -0.700 176.157 176.870 -0.021 0.000 1.033 44 L CA -0.236 54.565 54.840 -0.065 0.000 0.848 44 L CB 0.363 42.390 42.059 -0.053 0.000 1.226 44 L HN 0.486 nan 8.230 nan 0.000 0.429 45 I N 4.666 125.225 120.570 -0.017 0.000 2.412 45 I HA 0.427 4.597 4.170 0.000 0.000 0.296 45 I C 0.205 176.192 176.117 -0.217 0.000 0.987 45 I CA -0.779 60.441 61.300 -0.132 0.000 1.180 45 I CB 1.926 39.839 38.000 -0.147 0.000 1.340 45 I HN 0.487 nan 8.210 nan 0.000 0.455 46 I N 1.655 122.017 120.570 -0.348 0.000 2.498 46 I HA 0.546 4.716 4.170 0.000 0.000 0.301 46 I C -1.442 174.312 176.117 -0.604 0.000 0.984 46 I CA -0.358 60.777 61.300 -0.275 0.000 1.204 46 I CB 1.567 39.495 38.000 -0.121 0.000 1.362 46 I HN 0.322 nan 8.210 nan 0.000 0.471 47 F N 5.082 125.024 119.950 -0.014 0.000 2.676 47 F HA 0.416 4.944 4.527 0.000 0.000 0.371 47 F C -1.769 174.029 175.800 -0.003 0.000 1.141 47 F CA -1.412 56.564 58.000 -0.041 0.000 1.133 47 F CB 1.405 40.320 39.000 -0.142 0.000 1.376 47 F HN 0.412 nan 8.300 nan 0.000 0.491 48 P HA -0.016 nan 4.420 nan 0.000 0.245 48 P C 0.361 177.746 177.300 0.141 0.000 1.212 48 P CA 0.488 63.663 63.100 0.125 0.000 0.774 48 P CB 0.654 32.418 31.700 0.106 0.000 0.999 49 S N 1.613 117.428 115.700 0.193 0.000 2.451 49 S HA 0.398 4.868 4.470 0.000 0.000 0.301 49 S C -1.617 173.018 174.600 0.058 0.000 1.116 49 S CA -1.868 56.439 58.200 0.179 0.000 1.093 49 S CB 1.205 64.617 63.200 0.354 0.000 1.017 49 S HN -0.090 nan 8.310 nan 0.000 0.482 50 P HA 0.009 nan 4.420 nan 0.000 0.233 50 P C 0.175 177.305 177.300 -0.283 0.000 1.167 50 P CA 0.697 63.634 63.100 -0.272 0.000 0.770 50 P CB -0.066 31.368 31.700 -0.444 0.000 0.837 51 Y N -1.987 118.400 120.300 0.146 0.000 2.500 51 Y HA 0.120 4.670 4.550 0.000 0.000 0.270 51 Y C 0.989 177.037 175.900 0.247 0.000 1.134 51 Y CA 0.065 58.262 58.100 0.162 0.000 1.293 51 Y CB -0.241 38.310 38.460 0.152 0.000 1.063 51 Y HN -0.099 nan 8.280 nan 0.000 0.534 52 Y N 0.443 120.870 120.300 0.212 0.000 2.628 52 Y HA 0.543 5.093 4.550 0.000 0.000 0.354 52 Y C -0.910 175.061 175.900 0.117 0.000 1.061 52 Y CA -2.026 56.183 58.100 0.181 0.000 1.251 52 Y CB 0.774 39.393 38.460 0.264 0.000 1.098 52 Y HN -0.223 nan 8.280 nan 0.000 0.626 53 S N 7.219 122.947 115.700 0.046 0.000 2.532 53 S HA 0.571 5.041 4.470 0.000 0.000 0.318 53 S C -2.700 171.765 174.600 -0.225 0.000 1.083 53 S CA -1.370 56.742 58.200 -0.147 0.000 1.131 53 S CB 0.177 63.340 63.200 -0.063 0.000 0.973 53 S HN 0.468 nan 8.310 nan 0.000 0.468 54 P HA 0.146 nan 4.420 nan 0.000 0.262 54 P C -0.302 176.859 177.300 -0.232 0.000 1.182 54 P CA 0.044 62.947 63.100 -0.328 0.000 0.761 54 P CB 0.699 32.103 31.700 -0.493 0.000 0.795 55 A N 3.188 125.812 122.820 -0.327 0.000 2.465 55 A HA 0.253 4.573 4.320 0.000 0.000 0.255 55 A C 0.114 177.530 177.584 -0.279 0.000 1.274 55 A CA -0.318 51.558 52.037 -0.269 0.000 0.920 55 A CB -0.662 18.186 19.000 -0.252 0.000 1.033 55 A HN 0.420 nan 8.150 nan 0.000 0.516 56 F N 1.716 121.630 119.950 -0.059 0.000 2.518 56 F HA 0.312 4.839 4.527 0.000 0.000 0.359 56 F C 1.484 177.267 175.800 -0.029 0.000 1.118 56 F CA 0.737 58.716 58.000 -0.034 0.000 1.287 56 F CB 0.644 39.626 39.000 -0.029 0.000 1.132 56 F HN 0.181 nan 8.300 nan 0.000 0.587 57 T N 0.276 114.928 114.554 0.163 0.000 2.944 57 T HA 0.285 4.635 4.350 0.000 0.000 0.284 57 T C -0.192 174.562 174.700 0.090 0.000 1.010 57 T CA -1.337 60.817 62.100 0.089 0.000 1.025 57 T CB 1.366 70.264 68.868 0.050 0.000 1.079 57 T HN 0.482 nan 8.240 nan 0.000 0.516 58 K N 0.331 120.764 120.400 0.055 0.000 2.511 58 K HA 0.204 4.524 4.320 0.000 0.000 0.280 58 K C 1.411 178.034 176.600 0.038 0.000 1.008 58 K CA 1.559 57.870 56.287 0.040 0.000 1.050 58 K CB -0.264 32.251 32.500 0.027 0.000 0.889 58 K HN 1.122 nan 8.250 nan 0.000 0.484 59 G N 3.306 112.124 108.800 0.029 0.000 2.308 59 G HA2 -0.231 3.730 3.960 0.000 0.000 0.221 59 G HA3 -0.231 3.730 3.960 0.000 0.000 0.221 59 G C -0.093 174.823 174.900 0.028 0.000 1.032 59 G CA -0.009 45.105 45.100 0.025 0.000 0.623 59 G HN 0.663 nan 8.290 nan 0.000 0.506 60 E N 1.256 121.486 120.200 0.051 0.000 2.408 60 E HA 0.432 4.782 4.350 0.000 0.000 0.259 60 E C -0.042 176.553 176.600 -0.009 0.000 1.110 60 E CA -0.007 56.428 56.400 0.059 0.000 0.929 60 E CB 0.492 30.289 29.700 0.162 0.000 0.971 60 E HN 0.113 nan 8.360 nan 0.000 0.438 61 K N 1.385 121.770 120.400 -0.026 0.000 2.138 61 K HA 0.433 4.753 4.320 0.000 0.000 0.263 61 K C -0.314 176.189 176.600 -0.161 0.000 0.965 61 K CA -0.558 55.688 56.287 -0.070 0.000 0.868 61 K CB 1.619 34.102 32.500 -0.028 0.000 1.083 61 K HN 0.411 nan 8.250 nan 0.000 0.443 62 V N -1.793 118.001 119.914 -0.200 0.000 3.160 62 V HA 0.584 4.704 4.120 0.000 0.000 0.310 62 V C -0.980 175.041 176.094 -0.120 0.000 1.181 62 V CA -1.063 61.068 62.300 -0.283 0.000 1.047 62 V CB 2.430 33.940 31.823 -0.522 0.000 1.068 62 V HN 0.502 nan 8.190 nan 0.000 0.441 63 D N 1.361 121.715 120.400 -0.076 0.000 2.256 63 D HA 0.752 5.392 4.640 0.000 0.000 0.246 63 D C -1.066 175.263 176.300 0.048 0.000 1.042 63 D CA -0.027 53.977 54.000 0.006 0.000 0.841 63 D CB 1.931 42.741 40.800 0.017 0.000 1.223 63 D HN 0.471 nan 8.370 nan 0.000 0.470 64 L N 2.471 123.757 121.223 0.105 0.000 2.322 64 L HA 0.408 4.748 4.340 0.000 0.000 0.281 64 L C 0.174 177.141 176.870 0.163 0.000 1.014 64 L CA -0.373 54.559 54.840 0.153 0.000 0.815 64 L CB 1.002 43.177 42.059 0.192 0.000 1.247 64 L HN 0.240 nan 8.230 nan 0.000 0.421 65 N N 1.572 120.383 118.700 0.184 0.000 2.725 65 N HA 0.215 4.955 4.740 0.000 0.000 0.248 65 N C -0.874 174.843 175.510 0.344 0.000 1.402 65 N CA -0.083 53.102 53.050 0.225 0.000 0.766 65 N CB 1.996 40.578 38.487 0.158 0.000 1.223 65 N HN 0.610 nan 8.380 nan 0.000 0.515 66 T N -0.301 114.400 114.554 0.245 0.000 2.773 66 T HA 0.464 4.814 4.350 0.000 0.000 0.278 66 T C -1.275 173.389 174.700 -0.060 0.000 1.011 66 T CA -0.430 61.789 62.100 0.198 0.000 1.014 66 T CB 1.570 70.523 68.868 0.141 0.000 1.293 66 T HN -0.010 nan 8.240 nan 0.000 0.554 67 K N 2.215 122.557 120.400 -0.097 0.000 2.316 67 K HA 0.405 4.725 4.320 0.000 0.000 0.251 67 K C -0.304 176.206 176.600 -0.150 0.000 0.934 67 K CA -0.863 55.234 56.287 -0.317 0.000 0.802 67 K CB 1.869 34.058 32.500 -0.519 0.000 1.171 67 K HN 0.691 nan 8.250 nan 0.000 0.426 68 R N 0.741 121.144 120.500 -0.161 0.000 2.390 68 R HA 0.165 4.505 4.340 0.000 0.000 0.291 68 R C 0.452 176.773 176.300 0.035 0.000 1.070 68 R CA -0.110 55.983 56.100 -0.011 0.000 1.014 68 R CB 0.114 30.440 30.300 0.044 0.000 1.007 68 R HN 0.699 nan 8.270 nan 0.000 0.466 69 T N -0.590 114.038 114.554 0.122 0.000 3.054 69 T HA 0.024 4.374 4.350 0.000 0.000 0.259 69 T C 0.483 175.239 174.700 0.092 0.000 1.092 69 T CA 0.473 62.664 62.100 0.152 0.000 1.121 69 T CB -0.066 68.852 68.868 0.085 0.000 0.912 69 T HN 0.788 nan 8.240 nan 0.000 0.489 70 K N -0.215 120.238 120.400 0.088 0.000 2.617 70 K HA 0.437 4.757 4.320 0.000 0.000 0.293 70 K C -1.497 175.167 176.600 0.107 0.000 1.034 70 K CA -1.231 55.076 56.287 0.033 0.000 0.884 70 K CB 1.275 33.705 32.500 -0.117 0.000 1.541 70 K HN -0.089 nan 8.250 nan 0.000 0.409 71 K N 1.412 121.845 120.400 0.056 0.000 2.451 71 K HA 0.093 4.413 4.320 0.000 0.000 0.280 71 K C -0.506 176.174 176.600 0.133 0.000 1.020 71 K CA 0.015 56.347 56.287 0.074 0.000 1.008 71 K CB 0.591 33.110 32.500 0.031 0.000 0.917 71 K HN 0.586 nan 8.250 nan 0.000 0.478 72 S N 2.843 118.562 115.700 0.031 0.000 2.576 72 S HA 0.029 4.499 4.470 0.000 0.000 0.272 72 S C -0.318 174.089 174.600 -0.322 0.000 1.352 72 S CA -0.337 57.718 58.200 -0.242 0.000 1.021 72 S CB 0.819 63.624 63.200 -0.659 0.000 0.887 72 S HN 0.548 nan 8.310 nan 0.000 0.542 73 Q N 0.603 120.129 119.800 -0.456 0.000 2.394 73 Q HA 0.375 4.715 4.340 0.000 0.000 0.273 73 Q C -1.128 174.569 176.000 -0.504 0.000 1.089 73 Q CA -0.702 54.921 55.803 -0.300 0.000 0.812 73 Q CB 1.653 30.398 28.738 0.012 0.000 1.353 73 Q HN 0.675 nan 8.270 nan 0.000 0.438 74 H N 1.298 120.270 119.070 -0.163 0.000 2.488 74 H HA 0.247 4.803 4.556 0.000 0.000 0.322 74 H C -0.015 175.289 175.328 -0.039 0.000 1.078 74 H CA -0.276 55.733 56.048 -0.064 0.000 1.260 74 H CB 1.338 31.116 29.762 0.027 0.000 1.425 74 H HN 0.694 nan 8.280 nan 0.000 0.471 75 T N -0.115 114.480 114.554 0.068 0.000 2.824 75 T HA 0.091 4.441 4.350 0.000 0.000 0.277 75 T C 1.471 176.204 174.700 0.055 0.000 0.975 75 T CA -0.774 61.352 62.100 0.044 0.000 0.966 75 T CB 0.959 69.835 68.868 0.014 0.000 1.054 75 T HN 0.449 nan 8.240 nan 0.000 0.533 76 S N 0.440 116.160 115.700 0.035 0.000 2.399 76 S HA -0.085 4.385 4.470 0.000 0.000 0.231 76 S C 1.689 176.305 174.600 0.026 0.000 1.022 76 S CA 1.170 59.386 58.200 0.027 0.000 0.983 76 S CB -0.473 62.738 63.200 0.017 0.000 0.803 76 S HN 0.810 nan 8.310 nan 0.000 0.480 77 E N 0.654 120.869 120.200 0.024 0.000 2.478 77 E HA 0.216 4.567 4.350 0.000 0.000 0.198 77 E C 1.353 177.971 176.600 0.030 0.000 1.046 77 E CA 0.508 56.921 56.400 0.021 0.000 0.870 77 E CB -0.476 29.232 29.700 0.014 0.000 0.818 77 E HN 0.495 nan 8.360 nan 0.000 0.527 78 G N 0.891 109.720 108.800 0.049 0.000 2.132 78 G HA2 -0.283 3.677 3.960 0.000 0.000 0.234 78 G HA3 -0.283 3.677 3.960 0.000 0.000 0.234 78 G C 0.415 175.366 174.900 0.085 0.000 0.989 78 G CA 0.402 45.545 45.100 0.073 0.000 0.676 78 G HN 0.424 nan 8.290 nan 0.000 0.522 79 T N -2.172 112.417 114.554 0.058 0.000 2.907 79 T HA 0.607 4.957 4.350 0.000 0.000 0.284 79 T C -0.353 174.360 174.700 0.023 0.000 1.004 79 T CA -0.820 61.302 62.100 0.036 0.000 1.063 79 T CB 2.412 71.275 68.868 -0.009 0.000 0.992 79 T HN 0.675 nan 8.240 nan 0.000 0.483 80 Y N 2.267 122.470 120.300 -0.161 0.000 2.335 80 Y HA 0.601 5.151 4.550 0.000 0.000 0.339 80 Y C -0.588 175.068 175.900 -0.407 0.000 0.987 80 Y CA -1.347 56.560 58.100 -0.321 0.000 1.140 80 Y CB 0.670 38.937 38.460 -0.322 0.000 1.173 80 Y HN 0.634 nan 8.280 nan 0.000 0.486 81 I N 6.415 126.553 120.570 -0.721 0.000 2.378 81 I HA 0.264 4.434 4.170 0.000 0.000 0.291 81 I C -0.527 174.994 176.117 -0.994 0.000 0.992 81 I CA -0.737 60.124 61.300 -0.732 0.000 1.154 81 I CB 0.946 38.551 38.000 -0.658 0.000 1.315 81 I HN 0.531 nan 8.210 nan 0.000 0.448 82 H N 6.018 124.709 119.070 -0.631 0.000 2.467 82 H HA 0.407 4.963 4.556 0.000 0.000 0.331 82 H C -1.171 173.776 175.328 -0.635 0.000 1.120 82 H CA -0.314 55.455 56.048 -0.465 0.000 1.270 82 H CB 1.629 31.266 29.762 -0.209 0.000 1.466 82 H HN 0.339 nan 8.280 nan 0.000 0.504 83 F N 2.055 122.024 119.950 0.033 0.000 2.382 83 F HA 0.304 4.831 4.527 0.000 0.000 0.361 83 F C 0.443 176.237 175.800 -0.010 0.000 1.109 83 F CA -0.562 57.430 58.000 -0.014 0.000 1.031 83 F CB 1.236 40.213 39.000 -0.039 0.000 1.234 83 F HN 0.354 nan 8.300 nan 0.000 0.445 84 Q N 2.506 122.357 119.800 0.084 0.000 2.552 84 Q HA 0.703 5.043 4.340 0.000 0.000 0.289 84 Q C -1.336 174.628 176.000 -0.060 0.000 1.097 84 Q CA -1.208 54.608 55.803 0.021 0.000 0.812 84 Q CB 3.569 32.307 28.738 0.001 0.000 1.460 84 Q HN 0.677 nan 8.270 nan 0.000 0.452 85 I N 0.599 121.123 120.570 -0.077 0.000 2.512 85 I HA 0.439 4.609 4.170 0.000 0.000 0.287 85 I C -0.644 175.407 176.117 -0.111 0.000 1.069 85 I CA 0.149 61.330 61.300 -0.197 0.000 1.056 85 I CB 1.234 39.071 38.000 -0.272 0.000 1.229 85 I HN 0.781 nan 8.210 nan 0.000 0.429 86 S N 4.447 119.940 115.700 -0.345 0.000 3.443 86 S HA -0.150 4.320 4.470 0.000 0.000 0.635 86 S C 0.699 175.458 174.600 0.265 0.000 2.555 86 S CA 1.195 59.398 58.200 0.005 0.000 2.778 86 S CB -1.276 62.227 63.200 0.506 0.000 0.331 86 S HN 2.504 nan 8.310 nan 0.000 1.765 87 G N -0.864 108.246 108.800 0.517 0.000 2.225 87 G HA2 -0.128 3.833 3.960 0.000 0.000 0.264 87 G HA3 -0.128 3.833 3.960 0.000 0.000 0.264 87 G C -0.135 174.988 174.900 0.371 0.000 1.060 87 G CA 0.274 45.618 45.100 0.406 0.000 0.833 87 G HN 1.471 nan 8.290 nan 0.000 0.498 88 V N 1.309 121.533 119.914 0.516 0.000 2.384 88 V HA 0.818 4.938 4.120 0.000 0.000 0.287 88 V C 0.658 176.940 176.094 0.313 0.000 1.020 88 V CA 0.285 62.789 62.300 0.341 0.000 0.850 88 V CB 1.557 33.587 31.823 0.345 0.000 0.987 88 V HN 0.834 nan 8.190 nan 0.000 0.436 89 T N 1.174 115.815 114.554 0.146 0.000 2.888 89 T HA 0.565 4.915 4.350 0.000 0.000 0.288 89 T C -0.304 174.424 174.700 0.046 0.000 1.063 89 T CA -1.015 61.178 62.100 0.155 0.000 1.010 89 T CB 1.719 70.641 68.868 0.091 0.000 1.214 89 T HN 0.610 nan 8.240 nan 0.000 0.533 90 N N -0.543 118.244 118.700 0.144 0.000 2.347 90 N HA 0.221 4.961 4.740 0.000 0.000 0.253 90 N C 0.947 176.477 175.510 0.033 0.000 1.274 90 N CA -0.066 53.044 53.050 0.100 0.000 0.941 90 N CB -0.077 38.536 38.487 0.210 0.000 1.200 90 N HN 0.878 nan 8.380 nan 0.000 0.514 91 T N -4.247 110.320 114.554 0.020 0.000 3.219 91 T HA 0.033 4.384 4.350 0.000 0.000 0.249 91 T C 0.268 174.981 174.700 0.022 0.000 1.099 91 T CA -0.332 61.776 62.100 0.013 0.000 0.988 91 T CB -0.739 68.132 68.868 0.004 0.000 0.999 91 T HN 0.645 nan 8.240 nan 0.000 0.550 92 E N 1.477 121.696 120.200 0.032 0.000 2.366 92 E HA 0.228 4.578 4.350 0.000 0.000 0.266 92 E C -0.514 176.097 176.600 0.018 0.000 1.015 92 E CA -0.265 56.151 56.400 0.027 0.000 0.906 92 E CB 0.427 30.146 29.700 0.033 0.000 0.979 92 E HN 0.194 nan 8.360 nan 0.000 0.443 93 K N 2.755 123.164 120.400 0.015 0.000 2.166 93 K HA 0.364 4.684 4.320 0.000 0.000 0.245 93 K C -0.852 175.756 176.600 0.012 0.000 0.967 93 K CA -0.717 55.578 56.287 0.013 0.000 0.863 93 K CB 0.848 33.354 32.500 0.010 0.000 1.107 93 K HN 0.311 nan 8.250 nan 0.000 0.436 94 L N 3.129 124.360 121.223 0.012 0.000 2.395 94 L HA 0.292 4.632 4.340 0.000 0.000 0.269 94 L C -1.488 175.387 176.870 0.008 0.000 1.133 94 L CA -1.814 53.033 54.840 0.012 0.000 0.812 94 L CB 0.485 42.554 42.059 0.016 0.000 1.125 94 L HN 0.580 nan 8.230 nan 0.000 0.452 95 P HA -0.090 nan 4.420 nan 0.000 0.216 95 P C -0.116 177.185 177.300 0.002 0.000 1.150 95 P CA 1.068 64.171 63.100 0.005 0.000 0.843 95 P CB 0.250 31.953 31.700 0.006 0.000 0.787 96 T N -1.476 113.079 114.554 0.003 0.000 2.993 96 T HA 0.371 4.722 4.350 0.000 0.000 0.312 96 T C -3.047 171.653 174.700 -0.001 0.000 1.115 96 T CA -2.290 59.809 62.100 -0.002 0.000 1.027 96 T CB 1.100 69.967 68.868 -0.002 0.000 1.116 96 T HN -0.274 nan 8.240 nan 0.000 0.464 97 P HA 0.312 nan 4.420 nan 0.000 0.267 97 P C -0.467 176.826 177.300 -0.011 0.000 1.200 97 P CA -0.216 62.876 63.100 -0.013 0.000 0.772 97 P CB 0.384 32.056 31.700 -0.046 0.000 0.855 98 I N -1.938 118.636 120.570 0.007 0.000 2.846 98 I HA 0.653 4.823 4.170 0.000 0.000 0.307 98 I C -0.336 175.787 176.117 0.009 0.000 1.053 98 I CA -1.455 59.856 61.300 0.018 0.000 1.050 98 I CB 2.345 40.372 38.000 0.045 0.000 1.239 98 I HN 0.042 nan 8.210 nan 0.000 0.439 99 E N 4.011 124.227 120.200 0.027 0.000 2.197 99 E HA 0.491 4.841 4.350 0.000 0.000 0.281 99 E C -1.424 175.271 176.600 0.158 0.000 0.995 99 E CA -0.491 55.936 56.400 0.046 0.000 0.808 99 E CB 1.350 31.089 29.700 0.066 0.000 1.093 99 E HN 0.660 nan 8.360 nan 0.000 0.394 100 L N 7.027 128.419 121.223 0.282 0.000 2.290 100 L HA 0.360 4.701 4.340 0.000 0.000 0.284 100 L C -1.761 175.367 176.870 0.430 0.000 1.078 100 L CA -2.000 53.066 54.840 0.376 0.000 0.815 100 L CB 1.093 43.430 42.059 0.464 0.000 1.162 100 L HN 0.476 nan 8.230 nan 0.000 0.435 101 P HA 0.044 nan 4.420 nan 0.000 0.266 101 P C -0.830 176.478 177.300 0.015 0.000 1.419 101 P CA -0.248 62.912 63.100 0.101 0.000 1.112 101 P CB 0.633 32.373 31.700 0.066 0.000 1.438 102 L N 4.271 125.421 121.223 -0.122 0.000 2.287 102 L HA 0.485 4.826 4.340 0.000 0.000 0.287 102 L C -0.424 176.259 176.870 -0.312 0.000 1.022 102 L CA -0.386 54.251 54.840 -0.340 0.000 0.814 102 L CB 1.385 42.909 42.059 -0.892 0.000 1.217 102 L HN 0.040 nan 8.230 nan 0.000 0.420 103 K N 4.269 124.532 120.400 -0.229 0.000 2.358 103 K HA 0.695 5.016 4.320 0.000 0.000 0.260 103 K C -1.312 175.151 176.600 -0.229 0.000 0.956 103 K CA -0.549 55.625 56.287 -0.188 0.000 0.834 103 K CB 2.254 34.689 32.500 -0.107 0.000 1.102 103 K HN 0.414 nan 8.250 nan 0.000 0.431 104 V N 3.120 122.877 119.914 -0.261 0.000 2.581 104 V HA 0.448 4.568 4.120 0.000 0.000 0.303 104 V C -0.559 175.397 176.094 -0.230 0.000 1.041 104 V CA -0.869 61.236 62.300 -0.326 0.000 0.907 104 V CB 1.674 33.159 31.823 -0.563 0.000 0.994 104 V HN 0.642 nan 8.190 nan 0.000 0.442 105 K N 3.082 123.349 120.400 -0.221 0.000 2.541 105 K HA 0.633 4.953 4.320 0.000 0.000 0.250 105 K C -1.589 174.911 176.600 -0.168 0.000 0.950 105 K CA -0.614 55.584 56.287 -0.148 0.000 0.805 105 K CB 2.489 34.929 32.500 -0.100 0.000 1.166 105 K HN 0.429 nan 8.250 nan 0.000 0.430 106 V N 3.555 123.384 119.914 -0.143 0.000 2.347 106 V HA 0.175 4.295 4.120 0.000 0.000 0.280 106 V C 0.143 176.159 176.094 -0.130 0.000 1.021 106 V CA -0.550 61.618 62.300 -0.220 0.000 0.847 106 V CB 0.345 32.040 31.823 -0.214 0.000 0.990 106 V HN 0.918 nan 8.190 nan 0.000 0.444 107 H N 3.417 122.471 119.070 -0.028 0.000 2.692 107 H HA -0.209 4.347 4.556 0.000 0.000 0.316 107 H C 1.502 176.824 175.328 -0.010 0.000 1.176 107 H CA 0.524 56.565 56.048 -0.011 0.000 1.142 107 H CB -0.991 28.768 29.762 -0.004 0.000 1.475 107 H HN 1.319 nan 8.280 nan 0.000 0.423 108 G N -0.278 108.565 108.800 0.072 0.000 2.189 108 G HA2 -0.366 3.594 3.960 0.000 0.000 0.267 108 G HA3 -0.366 3.594 3.960 0.000 0.000 0.267 108 G C 0.246 175.160 174.900 0.022 0.000 0.975 108 G CA 0.745 45.870 45.100 0.041 0.000 0.644 108 G HN 0.512 nan 8.290 nan 0.000 0.537 109 K N 0.775 121.186 120.400 0.019 0.000 2.159 109 K HA 0.312 4.632 4.320 0.000 0.000 0.266 109 K C -0.564 176.024 176.600 -0.020 0.000 0.975 109 K CA -0.872 55.419 56.287 0.006 0.000 0.865 109 K CB 1.306 33.818 32.500 0.020 0.000 1.087 109 K HN 0.146 nan 8.250 nan 0.000 0.446 110 D N 1.430 121.818 120.400 -0.021 0.000 2.458 110 D HA -0.037 4.603 4.640 0.000 0.000 0.243 110 D C -0.848 175.435 176.300 -0.029 0.000 1.146 110 D CA 0.847 54.826 54.000 -0.035 0.000 0.877 110 D CB 0.886 41.669 40.800 -0.028 0.000 1.176 110 D HN 0.271 nan 8.370 nan 0.000 0.461 111 S N 4.373 120.049 115.700 -0.040 0.000 2.707 111 S HA 0.391 4.861 4.470 0.000 0.000 0.312 111 S C -2.576 172.052 174.600 0.047 0.000 1.116 111 S CA -1.385 56.824 58.200 0.015 0.000 1.078 111 S CB 1.434 64.668 63.200 0.058 0.000 0.997 111 S HN 0.276 nan 8.310 nan 0.000 0.477 112 P HA 0.100 nan 4.420 nan 0.000 0.266 112 P C -0.444 176.878 177.300 0.036 0.000 1.195 112 P CA -0.194 62.908 63.100 0.003 0.000 0.768 112 P CB 0.456 32.138 31.700 -0.031 0.000 0.838 113 L N 2.412 123.632 121.223 -0.005 0.000 2.439 113 L HA 0.408 4.748 4.340 0.000 0.000 0.261 113 L C 1.007 177.825 176.870 -0.087 0.000 1.153 113 L CA -0.158 54.679 54.840 -0.005 0.000 0.808 113 L CB 0.140 42.166 42.059 -0.055 0.000 1.126 113 L HN 0.410 nan 8.230 nan 0.000 0.460 114 K N 1.540 121.860 120.400 -0.134 0.000 2.615 114 K HA 0.251 4.571 4.320 0.000 0.000 0.249 114 K C -1.569 174.853 176.600 -0.297 0.000 0.977 114 K CA -0.575 55.485 56.287 -0.379 0.000 0.833 114 K CB 0.829 32.959 32.500 -0.617 0.000 1.208 114 K HN 0.487 nan 8.250 nan 0.000 0.443 115 Y N 0.175 120.523 120.300 0.079 0.000 4.134 115 Y HA -0.257 4.294 4.550 0.000 0.000 0.234 115 Y C -0.839 175.151 175.900 0.148 0.000 1.200 115 Y CA 0.414 58.560 58.100 0.076 0.000 1.958 115 Y CB -2.187 36.300 38.460 0.045 0.000 1.605 115 Y HN 0.652 nan 8.280 nan 0.000 0.690 116 W N 5.631 126.965 121.300 0.056 0.000 2.345 116 W HA 0.401 5.061 4.660 0.000 0.000 0.308 116 W C -2.195 174.281 176.519 -0.071 0.000 1.273 116 W CA -1.411 55.934 57.345 -0.001 0.000 1.243 116 W CB 1.312 30.768 29.460 -0.008 0.000 1.260 116 W HN 0.031 nan 8.180 nan 0.000 0.509 117 P HA 0.283 nan 4.420 nan 0.000 0.282 117 P C -1.012 175.686 177.300 -1.004 0.000 1.259 117 P CA -0.196 62.506 63.100 -0.663 0.000 0.826 117 P CB 1.954 33.262 31.700 -0.653 0.000 1.064 118 K N 0.810 120.798 120.400 -0.687 0.000 2.107 118 K HA 0.482 4.803 4.320 0.000 0.000 0.251 118 K C -0.430 175.676 176.600 -0.823 0.000 1.012 118 K CA -0.184 55.754 56.287 -0.581 0.000 0.920 118 K CB 0.343 32.680 32.500 -0.271 0.000 1.033 118 K HN 0.338 nan 8.250 nan 0.000 0.478 119 F N 0.829 120.670 119.950 -0.181 0.000 2.532 119 F HA 0.137 4.664 4.527 0.000 0.000 0.321 119 F C 0.820 176.558 175.800 -0.103 0.000 1.089 119 F CA -0.855 57.050 58.000 -0.159 0.000 0.926 119 F CB 1.538 40.429 39.000 -0.182 0.000 1.168 119 F HN 0.616 nan 8.300 nan 0.000 0.459 120 D N 0.044 120.515 120.400 0.118 0.000 2.407 120 D HA 0.062 4.702 4.640 0.000 0.000 0.208 120 D C 0.025 176.351 176.300 0.042 0.000 1.083 120 D CA 0.178 54.207 54.000 0.048 0.000 0.844 120 D CB 0.330 41.139 40.800 0.014 0.000 0.967 120 D HN 0.363 nan 8.370 nan 0.000 0.506 121 K N 0.434 120.863 120.400 0.049 0.000 2.087 121 K HA 0.210 4.530 4.320 0.000 0.000 0.255 121 K C 0.832 177.428 176.600 -0.006 0.000 0.988 121 K CA -0.626 55.668 56.287 0.012 0.000 0.915 121 K CB 2.173 34.669 32.500 -0.006 0.000 1.043 121 K HN -0.268 nan 8.250 nan 0.000 0.457 122 K N 1.464 121.861 120.400 -0.005 0.000 2.062 122 K HA -0.124 4.196 4.320 0.000 0.000 0.205 122 K C 0.196 176.778 176.600 -0.030 0.000 1.051 122 K CA 1.422 57.704 56.287 -0.008 0.000 0.941 122 K CB 0.243 32.747 32.500 0.007 0.000 0.719 122 K HN 0.610 nan 8.250 nan 0.000 0.440 123 Q N -0.168 119.610 119.800 -0.036 0.000 2.397 123 Q HA 0.525 4.865 4.340 0.000 0.000 0.275 123 Q C -1.352 174.588 176.000 -0.100 0.000 1.090 123 Q CA -0.917 54.849 55.803 -0.062 0.000 0.809 123 Q CB 1.694 30.417 28.738 -0.025 0.000 1.362 123 Q HN 0.083 nan 8.270 nan 0.000 0.431 124 L N 1.521 122.648 121.223 -0.159 0.000 2.455 124 L HA 0.724 5.064 4.340 0.000 0.000 0.264 124 L C -0.640 176.101 176.870 -0.215 0.000 0.968 124 L CA -1.173 53.542 54.840 -0.207 0.000 0.827 124 L CB 2.322 44.165 42.059 -0.360 0.000 1.317 124 L HN 0.961 nan 8.230 nan 0.000 0.407 125 A N 2.685 125.408 122.820 -0.163 0.000 2.511 125 A HA 0.278 4.598 4.320 0.000 0.000 0.242 125 A C 1.214 178.657 177.584 -0.235 0.000 1.069 125 A CA -0.067 51.867 52.037 -0.173 0.000 0.763 125 A CB 0.088 19.108 19.000 0.033 0.000 1.001 125 A HN 0.797 nan 8.150 nan 0.000 0.498 126 I N 2.210 122.640 120.570 -0.233 0.000 2.315 126 I HA -0.303 3.867 4.170 0.000 0.000 0.251 126 I C 2.595 178.499 176.117 -0.356 0.000 1.125 126 I CA 1.988 63.154 61.300 -0.224 0.000 1.392 126 I CB -0.404 37.566 38.000 -0.050 0.000 1.065 126 I HN 0.869 nan 8.210 nan 0.000 0.424 127 S N -0.322 115.155 115.700 -0.372 0.000 2.402 127 S HA -0.138 4.332 4.470 0.000 0.000 0.229 127 S C 1.917 176.284 174.600 -0.388 0.000 1.021 127 S CA 1.539 59.353 58.200 -0.644 0.000 0.974 127 S CB -0.724 62.382 63.200 -0.157 0.000 0.800 127 S HN 0.368 nan 8.310 nan 0.000 0.484 128 T N 2.636 116.945 114.554 -0.409 0.000 2.777 128 T HA 0.127 4.477 4.350 0.000 0.000 0.266 128 T C 1.601 175.682 174.700 -1.032 0.000 1.040 128 T CA 1.001 62.563 62.100 -0.896 0.000 1.141 128 T CB -0.392 68.164 68.868 -0.519 0.000 0.868 128 T HN 0.168 nan 8.240 nan 0.000 0.444 129 L N 1.583 122.398 121.223 -0.680 0.000 2.046 129 L HA -0.030 4.310 4.340 0.000 0.000 0.208 129 L C 2.268 178.761 176.870 -0.629 0.000 1.077 129 L CA 1.618 56.080 54.840 -0.629 0.000 0.747 129 L CB -1.170 40.536 42.059 -0.589 0.000 0.896 129 L HN 0.280 nan 8.230 nan 0.000 0.432 130 D N -0.448 119.623 120.400 -0.549 0.000 2.092 130 D HA -0.298 4.342 4.640 0.000 0.000 0.193 130 D C 2.162 178.466 176.300 0.007 0.000 0.994 130 D CA 1.830 55.691 54.000 -0.230 0.000 0.828 130 D CB -0.200 40.531 40.800 -0.116 0.000 0.963 130 D HN 0.338 nan 8.370 nan 0.000 0.450 131 F N 0.180 120.205 119.950 0.124 0.000 2.407 131 F HA 0.185 4.712 4.527 0.000 0.000 0.299 131 F C 1.834 177.745 175.800 0.185 0.000 1.097 131 F CA 0.597 58.782 58.000 0.309 0.000 1.422 131 F CB -0.576 38.630 39.000 0.344 0.000 1.067 131 F HN -0.086 nan 8.300 nan 0.000 0.539 132 E N 1.342 121.505 120.200 -0.062 0.000 2.107 132 E HA -0.077 4.273 4.350 0.000 0.000 0.191 132 E C 2.424 179.197 176.600 0.289 0.000 0.982 132 E CA 1.275 57.747 56.400 0.120 0.000 0.809 132 E CB -0.349 29.302 29.700 -0.083 0.000 0.756 132 E HN 0.542 nan 8.360 nan 0.000 0.459 133 I N 0.608 121.235 120.570 0.095 0.000 2.202 133 I HA -0.223 3.947 4.170 0.000 0.000 0.242 133 I C 2.517 178.635 176.117 0.002 0.000 1.091 133 I CA 0.985 62.279 61.300 -0.011 0.000 1.368 133 I CB -0.132 37.628 38.000 -0.400 0.000 1.058 133 I HN -0.067 nan 8.210 nan 0.000 0.410 134 R N 0.592 121.105 120.500 0.022 0.000 2.148 134 R HA -0.061 4.279 4.340 0.000 0.000 0.227 134 R C 2.345 178.706 176.300 0.101 0.000 1.103 134 R CA 1.237 57.320 56.100 -0.028 0.000 0.983 134 R CB -0.337 29.763 30.300 -0.333 0.000 0.874 134 R HN 0.372 nan 8.270 nan 0.000 0.451 135 A N 0.433 123.398 122.820 0.240 0.000 1.929 135 A HA -0.209 4.111 4.320 0.000 0.000 0.216 135 A C 2.062 179.773 177.584 0.212 0.000 1.176 135 A CA 1.323 53.516 52.037 0.261 0.000 0.628 135 A CB -0.345 18.837 19.000 0.304 0.000 0.816 135 A HN 0.250 nan 8.150 nan 0.000 0.444 136 Q N 0.272 120.208 119.800 0.227 0.000 2.084 136 Q HA -0.069 4.272 4.340 0.000 0.000 0.202 136 Q C 1.776 177.907 176.000 0.219 0.000 0.978 136 Q CA 1.838 57.776 55.803 0.225 0.000 0.844 136 Q CB -0.546 28.311 28.738 0.198 0.000 0.898 136 Q HN 0.629 nan 8.270 nan 0.000 0.426 137 L N 0.064 121.347 121.223 0.099 0.000 2.056 137 L HA -0.108 4.233 4.340 0.000 0.000 0.207 137 L C 2.547 179.432 176.870 0.025 0.000 1.078 137 L CA 1.702 56.564 54.840 0.037 0.000 0.749 137 L CB -1.018 40.946 42.059 -0.158 0.000 0.901 137 L HN 0.442 nan 8.230 nan 0.000 0.433 138 T N -3.788 110.774 114.554 0.013 0.000 2.904 138 T HA -0.155 4.195 4.350 0.000 0.000 0.267 138 T C 1.812 176.558 174.700 0.076 0.000 1.059 138 T CA 0.883 63.005 62.100 0.037 0.000 1.137 138 T CB -0.027 68.934 68.868 0.156 0.000 0.879 138 T HN 0.161 nan 8.240 nan 0.000 0.467 139 Q N -0.095 119.762 119.800 0.095 0.000 2.226 139 Q HA 0.320 4.661 4.340 0.000 0.000 0.199 139 Q C 2.091 178.099 176.000 0.013 0.000 0.945 139 Q CA 0.681 56.530 55.803 0.078 0.000 0.861 139 Q CB 0.104 28.911 28.738 0.115 0.000 0.953 139 Q HN 0.425 nan 8.270 nan 0.000 0.490 140 I N -0.540 120.009 120.570 -0.036 0.000 2.867 140 I HA -0.061 4.110 4.170 0.000 0.000 0.265 140 I C 0.983 176.821 176.117 -0.466 0.000 1.162 140 I CA 1.194 62.325 61.300 -0.282 0.000 1.471 140 I CB -0.640 37.091 38.000 -0.448 0.000 1.123 140 I HN 0.292 nan 8.210 nan 0.000 0.440 141 H N 0.481 119.507 119.070 -0.073 0.000 2.542 141 H HA 0.355 4.911 4.556 0.000 0.000 0.283 141 H C 1.491 176.760 175.328 -0.099 0.000 1.059 141 H CA 0.699 56.687 56.048 -0.100 0.000 1.162 141 H CB 0.721 30.401 29.762 -0.138 0.000 1.539 141 H HN 0.382 nan 8.280 nan 0.000 0.543 142 G N 1.584 110.385 108.800 0.003 0.000 2.189 142 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 142 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 142 G C 0.396 175.279 174.900 -0.027 0.000 0.975 142 G CA 0.109 45.208 45.100 -0.002 0.000 0.644 142 G HN 0.421 nan 8.290 nan 0.000 0.537 143 L N 0.053 121.211 121.223 -0.109 0.000 2.601 143 L HA 0.155 4.495 4.340 0.000 0.000 0.277 143 L C 1.584 178.313 176.870 -0.235 0.000 1.219 143 L CA 1.124 55.778 54.840 -0.310 0.000 0.915 143 L CB -0.277 41.443 42.059 -0.565 0.000 1.160 143 L HN 0.625 nan 8.230 nan 0.000 0.494 144 Y N 1.847 122.191 120.300 0.074 0.000 4.936 144 Y HA -0.302 4.248 4.550 0.000 0.000 0.260 144 Y C 1.648 177.600 175.900 0.086 0.000 0.928 144 Y CA 1.042 59.197 58.100 0.092 0.000 1.869 144 Y CB -1.533 37.006 38.460 0.130 0.000 1.344 144 Y HN 0.630 nan 8.280 nan 0.000 0.521 145 R N 0.972 121.584 120.500 0.188 0.000 2.297 145 R HA 0.294 4.634 4.340 0.000 0.000 0.197 145 R C 0.466 176.832 176.300 0.109 0.000 0.943 145 R CA 0.919 57.102 56.100 0.138 0.000 1.038 145 R CB 0.378 30.738 30.300 0.100 0.000 0.957 145 R HN 0.402 nan 8.270 nan 0.000 0.484 146 S N -1.849 113.919 115.700 0.112 0.000 2.588 146 S HA 0.088 4.558 4.470 0.000 0.000 0.269 146 S C 0.559 175.221 174.600 0.103 0.000 1.157 146 S CA -0.727 57.529 58.200 0.093 0.000 0.824 146 S CB 1.547 64.793 63.200 0.077 0.000 1.126 146 S HN 0.042 nan 8.310 nan 0.000 0.464 147 S N 0.049 115.802 115.700 0.089 0.000 2.500 147 S HA -0.124 4.346 4.470 0.000 0.000 0.239 147 S C 1.000 175.660 174.600 0.100 0.000 0.989 147 S CA 1.240 59.493 58.200 0.088 0.000 0.951 147 S CB -0.787 62.453 63.200 0.066 0.000 0.759 147 S HN 0.885 nan 8.310 nan 0.000 0.523 148 D N 0.841 121.309 120.400 0.114 0.000 2.349 148 D HA 0.057 4.697 4.640 0.000 0.000 0.214 148 D C 0.052 176.482 176.300 0.216 0.000 1.063 148 D CA -0.092 54.006 54.000 0.162 0.000 0.847 148 D CB -0.041 40.859 40.800 0.168 0.000 0.933 148 D HN 0.359 nan 8.370 nan 0.000 0.513 149 K N 0.456 120.934 120.400 0.130 0.000 2.814 149 K HA 0.191 4.511 4.320 0.000 0.000 0.205 149 K C -0.237 176.420 176.600 0.096 0.000 1.093 149 K CA -0.124 56.197 56.287 0.056 0.000 1.035 149 K CB 1.221 33.708 32.500 -0.021 0.000 1.220 149 K HN 0.040 nan 8.250 nan 0.000 0.576 150 T N -2.798 111.839 114.554 0.137 0.000 3.209 150 T HA 0.312 4.663 4.350 0.000 0.000 0.295 150 T C 0.525 175.352 174.700 0.212 0.000 0.977 150 T CA -0.256 61.982 62.100 0.230 0.000 0.922 150 T CB 0.887 69.871 68.868 0.192 0.000 1.152 150 T HN 0.416 nan 8.240 nan 0.000 0.527 151 G N -1.339 107.540 108.800 0.133 0.000 2.608 151 G HA2 0.737 4.697 3.960 0.000 0.000 0.291 151 G HA3 0.737 4.697 3.960 0.000 0.000 0.291 151 G C -0.277 174.663 174.900 0.066 0.000 1.425 151 G CA -0.181 44.990 45.100 0.120 0.000 0.787 151 G HN 1.099 nan 8.290 nan 0.000 0.484 152 G N -1.431 107.424 108.800 0.091 0.000 2.247 152 G HA2 0.641 4.601 3.960 0.000 0.000 0.229 152 G HA3 0.641 4.601 3.960 0.000 0.000 0.229 152 G C -1.034 173.952 174.900 0.143 0.000 1.345 152 G CA 0.618 45.765 45.100 0.078 0.000 1.100 152 G HN 2.451 nan 8.290 nan 0.000 0.473 153 Y N -2.408 117.876 120.300 -0.027 0.000 2.774 153 Y HA 0.697 5.247 4.550 0.000 0.000 0.346 153 Y C -1.241 174.673 175.900 0.022 0.000 1.222 153 Y CA -1.867 56.187 58.100 -0.077 0.000 1.088 153 Y CB 0.383 38.777 38.460 -0.110 0.000 1.354 153 Y HN 1.404 nan 8.280 nan 0.000 0.455 154 W N 1.420 122.729 121.300 0.014 0.000 2.781 154 W HA 0.851 5.512 4.660 0.000 0.000 0.345 154 W C -1.863 174.776 176.519 0.200 0.000 1.085 154 W CA -1.253 56.064 57.345 -0.046 0.000 1.198 154 W CB 2.249 31.674 29.460 -0.059 0.000 1.423 154 W HN 0.852 nan 8.180 nan 0.000 0.532 155 K N 2.541 123.321 120.400 0.633 0.000 2.513 155 K HA 0.544 4.864 4.320 0.000 0.000 0.251 155 K C -1.687 175.185 176.600 0.453 0.000 0.939 155 K CA -0.647 55.961 56.287 0.536 0.000 0.793 155 K CB 2.340 35.065 32.500 0.374 0.000 1.241 155 K HN 0.643 nan 8.250 nan 0.000 0.431 156 I N 3.082 123.939 120.570 0.479 0.000 2.354 156 I HA 0.252 4.422 4.170 0.000 0.000 0.292 156 I C -0.504 175.770 176.117 0.261 0.000 0.989 156 I CA -0.642 60.858 61.300 0.333 0.000 1.188 156 I CB 2.152 40.373 38.000 0.368 0.000 1.342 156 I HN 0.539 nan 8.210 nan 0.000 0.457 157 T N 6.880 121.536 114.554 0.170 0.000 2.770 157 T HA 0.471 4.822 4.350 0.000 0.000 0.283 157 T C 0.127 174.892 174.700 0.109 0.000 0.988 157 T CA -0.665 61.504 62.100 0.116 0.000 0.957 157 T CB 1.055 69.970 68.868 0.079 0.000 0.930 157 T HN 0.261 nan 8.240 nan 0.000 0.443 158 M N 2.680 122.341 119.600 0.103 0.000 2.227 158 M HA 0.320 4.801 4.480 0.000 0.000 0.316 158 M C 1.571 177.905 176.300 0.057 0.000 1.144 158 M CA -0.843 54.513 55.300 0.094 0.000 1.121 158 M CB 0.233 32.898 32.600 0.109 0.000 1.440 158 M HN 0.402 nan 8.290 nan 0.000 0.473 159 N N 1.641 120.370 118.700 0.050 0.000 2.205 159 N HA -0.176 4.564 4.740 0.000 0.000 0.186 159 N C 0.702 176.227 175.510 0.025 0.000 1.015 159 N CA 1.506 54.577 53.050 0.035 0.000 0.862 159 N CB -0.261 38.245 38.487 0.032 0.000 0.986 159 N HN 0.613 nan 8.380 nan 0.000 0.429 160 D N -1.584 118.830 120.400 0.024 0.000 2.349 160 D HA 0.129 4.769 4.640 0.000 0.000 0.224 160 D C 1.224 177.526 176.300 0.003 0.000 1.029 160 D CA 0.702 54.709 54.000 0.012 0.000 0.879 160 D CB -0.252 40.554 40.800 0.010 0.000 0.906 160 D HN 0.247 nan 8.370 nan 0.000 0.528 161 G N -0.545 108.259 108.800 0.005 0.000 2.213 161 G HA2 -0.264 3.696 3.960 0.000 0.000 0.226 161 G HA3 -0.264 3.696 3.960 0.000 0.000 0.226 161 G C 0.421 175.305 174.900 -0.026 0.000 0.992 161 G CA 0.090 45.187 45.100 -0.006 0.000 0.632 161 G HN 0.407 nan 8.290 nan 0.000 0.511 162 S N 1.275 116.951 115.700 -0.039 0.000 2.568 162 S HA 0.519 4.989 4.470 0.000 0.000 0.282 162 S C 0.626 175.156 174.600 -0.117 0.000 1.338 162 S CA 0.871 59.006 58.200 -0.108 0.000 1.045 162 S CB 1.219 64.344 63.200 -0.125 0.000 0.873 162 S HN 1.415 nan 8.310 nan 0.000 0.516 163 T N 0.156 114.584 114.554 -0.210 0.000 2.906 163 T HA 0.700 5.050 4.350 0.000 0.000 0.295 163 T C -1.472 173.053 174.700 -0.292 0.000 1.075 163 T CA -0.702 61.323 62.100 -0.125 0.000 1.005 163 T CB 0.820 69.663 68.868 -0.041 0.000 1.136 163 T HN 0.419 nan 8.240 nan 0.000 0.498 164 Y N 0.105 120.478 120.300 0.122 0.000 2.406 164 Y HA 0.662 5.212 4.550 0.000 0.000 0.340 164 Y C 0.155 176.136 175.900 0.135 0.000 0.975 164 Y CA -0.774 57.417 58.100 0.152 0.000 1.056 164 Y CB 2.599 41.233 38.460 0.290 0.000 1.210 164 Y HN 0.835 nan 8.280 nan 0.000 0.448 165 Q N 1.216 121.036 119.800 0.032 0.000 2.456 165 Q HA 0.798 5.139 4.340 0.000 0.000 0.283 165 Q C -1.539 174.082 176.000 -0.631 0.000 1.084 165 Q CA -0.826 54.832 55.803 -0.241 0.000 0.801 165 Q CB 2.554 31.212 28.738 -0.132 0.000 1.434 165 Q HN 0.629 nan 8.270 nan 0.000 0.419 166 S N 0.876 116.016 115.700 -0.933 0.000 2.536 166 S HA 0.246 4.716 4.470 0.000 0.000 0.271 166 S C -1.990 172.350 174.600 -0.434 0.000 1.134 166 S CA -0.684 57.036 58.200 -0.800 0.000 0.897 166 S CB 1.510 63.988 63.200 -1.203 0.000 1.094 166 S HN 0.676 nan 8.310 nan 0.000 0.473 167 D N 3.278 123.561 120.400 -0.195 0.000 2.295 167 D HA 0.265 4.905 4.640 0.000 0.000 0.248 167 D C 1.153 177.468 176.300 0.025 0.000 1.154 167 D CA -0.281 53.693 54.000 -0.044 0.000 0.857 167 D CB 0.756 41.538 40.800 -0.030 0.000 1.117 167 D HN 0.562 nan 8.370 nan 0.000 0.468 168 L N 2.592 123.860 121.223 0.075 0.000 2.478 168 L HA -0.051 4.290 4.340 0.000 0.000 0.223 168 L C 1.937 178.964 176.870 0.262 0.000 1.140 168 L CA 0.451 55.391 54.840 0.165 0.000 0.842 168 L CB -0.342 41.778 42.059 0.102 0.000 0.953 168 L HN 0.372 nan 8.230 nan 0.000 0.452 169 S N -0.395 115.406 115.700 0.169 0.000 2.603 169 S HA 0.053 4.524 4.470 0.000 0.000 0.220 169 S C 0.498 175.155 174.600 0.095 0.000 0.967 169 S CA -0.350 57.940 58.200 0.150 0.000 0.920 169 S CB -0.262 63.000 63.200 0.103 0.000 0.773 169 S HN 0.503 nan 8.310 nan 0.000 0.529 170 K N -0.229 120.233 120.400 0.102 0.000 2.522 170 K HA 0.571 4.892 4.320 0.000 0.000 0.275 170 K C -1.330 175.352 176.600 0.137 0.000 1.006 170 K CA -1.230 55.100 56.287 0.073 0.000 0.890 170 K CB 0.823 33.343 32.500 0.033 0.000 1.475 170 K HN -0.119 nan 8.250 nan 0.000 0.441 171 K N 0.926 121.393 120.400 0.111 0.000 2.355 171 K HA 0.089 4.409 4.320 0.000 0.000 0.270 171 K C -0.804 175.918 176.600 0.204 0.000 1.003 171 K CA -0.358 56.039 56.287 0.183 0.000 0.957 171 K CB 0.097 32.604 32.500 0.011 0.000 0.939 171 K HN 0.549 nan 8.250 nan 0.000 0.482 172 F N 3.106 123.164 119.950 0.179 0.000 2.607 172 F HA -0.011 4.516 4.527 0.000 0.000 0.374 172 F C 0.473 176.241 175.800 -0.053 0.000 1.104 172 F CA 0.404 58.432 58.000 0.046 0.000 1.296 172 F CB 0.465 39.473 39.000 0.014 0.000 1.085 172 F HN 0.544 nan 8.300 nan 0.000 0.584 173 E N 6.762 126.532 120.200 -0.717 0.000 1.791 173 E HA -0.084 4.266 4.350 0.000 0.000 0.263 173 E C 0.242 176.580 176.600 -0.436 0.000 1.213 173 E CA 0.231 56.363 56.400 -0.446 0.000 0.991 173 E CB -0.024 29.445 29.700 -0.386 0.000 1.068 173 E HN 0.785 nan 8.360 nan 0.000 0.417 174 Y N 1.574 121.873 120.300 -0.000 0.000 2.352 174 Y HA -0.186 4.364 4.550 0.000 0.000 0.292 174 Y C 2.263 178.266 175.900 0.171 0.000 1.136 174 Y CA 1.121 59.355 58.100 0.223 0.000 1.227 174 Y CB 0.033 38.644 38.460 0.252 0.000 0.991 174 Y HN 0.500 nan 8.280 nan 0.000 0.545 175 N N -0.479 118.359 118.700 0.231 0.000 2.550 175 N HA -0.080 4.660 4.740 0.000 0.000 0.186 175 N C 0.770 176.403 175.510 0.205 0.000 1.110 175 N CA 1.557 54.718 53.050 0.185 0.000 0.912 175 N CB -0.442 38.115 38.487 0.118 0.000 0.968 175 N HN 0.405 nan 8.380 nan 0.000 0.448 176 T N -3.511 111.157 114.554 0.189 0.000 3.275 176 T HA 0.140 4.490 4.350 0.000 0.000 0.298 176 T C 0.124 174.975 174.700 0.253 0.000 0.988 176 T CA -0.639 61.629 62.100 0.279 0.000 0.936 176 T CB 0.230 69.168 68.868 0.115 0.000 1.159 176 T HN 0.175 nan 8.240 nan 0.000 0.519 177 E N 2.121 122.492 120.200 0.285 0.000 2.442 177 E HA 0.114 4.464 4.350 0.000 0.000 0.262 177 E C -0.227 176.608 176.600 0.391 0.000 1.004 177 E CA -0.094 56.519 56.400 0.355 0.000 0.928 177 E CB 0.505 30.548 29.700 0.572 0.000 0.937 177 E HN 0.109 nan 8.360 nan 0.000 0.446 178 K N 3.827 124.392 120.400 0.274 0.000 2.132 178 K HA 0.416 4.737 4.320 0.000 0.000 0.241 178 K C -2.375 174.263 176.600 0.063 0.000 1.000 178 K CA -2.244 54.171 56.287 0.214 0.000 0.911 178 K CB 0.474 33.099 32.500 0.209 0.000 1.093 178 K HN 0.409 nan 8.250 nan 0.000 0.460 179 P HA 0.123 nan 4.420 nan 0.000 0.269 179 P C -2.367 174.775 177.300 -0.264 0.000 1.215 179 P CA -0.856 62.150 63.100 -0.157 0.000 0.780 179 P CB -0.284 31.426 31.700 0.017 0.000 0.898 180 P HA 0.029 nan 4.420 nan 0.000 0.267 180 P C -0.411 176.790 177.300 -0.165 0.000 1.201 180 P CA 0.543 63.478 63.100 -0.274 0.000 0.775 180 P CB 0.135 31.725 31.700 -0.183 0.000 0.854 181 I N -1.597 118.868 120.570 -0.175 0.000 2.846 181 I HA 0.528 4.698 4.170 0.000 0.000 0.307 181 I C -0.455 175.609 176.117 -0.088 0.000 1.053 181 I CA -1.222 60.010 61.300 -0.114 0.000 1.050 181 I CB 1.944 39.856 38.000 -0.147 0.000 1.239 181 I HN 0.012 nan 8.210 nan 0.000 0.439 182 N N 4.150 122.825 118.700 -0.041 0.000 2.401 182 N HA 0.247 4.987 4.740 0.000 0.000 0.255 182 N C 1.107 176.595 175.510 -0.037 0.000 1.110 182 N CA -0.278 52.753 53.050 -0.031 0.000 0.949 182 N CB 1.487 39.972 38.487 -0.004 0.000 1.110 182 N HN 0.801 nan 8.380 nan 0.000 0.490 183 I N -0.746 119.786 120.570 -0.064 0.000 2.567 183 I HA -0.155 4.016 4.170 0.000 0.000 0.257 183 I C 1.177 177.284 176.117 -0.016 0.000 1.184 183 I CA 1.144 62.404 61.300 -0.067 0.000 1.451 183 I CB -0.143 37.780 38.000 -0.129 0.000 1.089 183 I HN 0.215 nan 8.210 nan 0.000 0.441 184 D N 1.223 121.621 120.400 -0.003 0.000 2.363 184 D HA -0.157 4.483 4.640 0.000 0.000 0.226 184 D C 1.242 177.555 176.300 0.021 0.000 1.020 184 D CA 0.597 54.606 54.000 0.014 0.000 0.892 184 D CB -0.320 40.489 40.800 0.014 0.000 0.900 184 D HN 0.617 nan 8.370 nan 0.000 0.531 185 E N -0.197 120.016 120.200 0.021 0.000 2.501 185 E HA 0.245 4.595 4.350 0.000 0.000 0.201 185 E C 0.222 176.849 176.600 0.045 0.000 1.016 185 E CA -0.289 56.130 56.400 0.033 0.000 0.920 185 E CB 0.783 30.505 29.700 0.036 0.000 1.023 185 E HN 0.333 nan 8.360 nan 0.000 0.474 186 I N 1.726 122.321 120.570 0.042 0.000 2.416 186 I HA 0.035 4.205 4.170 0.000 0.000 0.288 186 I C 1.379 177.529 176.117 0.056 0.000 1.051 186 I CA 0.114 61.447 61.300 0.055 0.000 1.375 186 I CB 1.171 39.197 38.000 0.043 0.000 1.407 186 I HN -0.027 nan 8.210 nan 0.000 0.516 187 K N 3.870 124.306 120.400 0.061 0.000 2.121 187 K HA 0.081 4.402 4.320 0.000 0.000 0.203 187 K C 0.384 177.016 176.600 0.054 0.000 1.041 187 K CA 1.028 57.346 56.287 0.052 0.000 0.969 187 K CB 0.501 33.029 32.500 0.047 0.000 0.799 187 K HN 0.813 nan 8.250 nan 0.000 0.456 188 T N -1.311 113.281 114.554 0.062 0.000 2.894 188 T HA 0.571 4.921 4.350 0.000 0.000 0.309 188 T C -0.523 174.219 174.700 0.070 0.000 1.208 188 T CA -0.933 61.200 62.100 0.056 0.000 1.016 188 T CB 1.790 70.686 68.868 0.047 0.000 1.192 188 T HN 0.023 nan 8.240 nan 0.000 0.491 189 I N 1.308 121.904 120.570 0.044 0.000 2.466 189 I HA 0.505 4.676 4.170 0.000 0.000 0.289 189 I C -0.705 175.411 176.117 -0.002 0.000 1.026 189 I CA -0.811 60.511 61.300 0.038 0.000 1.078 189 I CB 2.270 40.261 38.000 -0.015 0.000 1.249 189 I HN 0.716 nan 8.210 nan 0.000 0.429 190 E N 4.714 124.944 120.200 0.049 0.000 2.224 190 E HA 0.734 5.085 4.350 0.000 0.000 0.265 190 E C -1.084 175.484 176.600 -0.053 0.000 0.878 190 E CA -0.649 55.746 56.400 -0.008 0.000 0.759 190 E CB 2.575 32.308 29.700 0.054 0.000 1.164 190 E HN 0.678 nan 8.360 nan 0.000 0.414 191 A N 3.233 125.943 122.820 -0.184 0.000 2.355 191 A HA 0.658 4.978 4.320 0.000 0.000 0.317 191 A C -0.945 176.416 177.584 -0.371 0.000 1.094 191 A CA -0.582 51.294 52.037 -0.269 0.000 0.764 191 A CB 1.363 20.218 19.000 -0.243 0.000 1.230 191 A HN 0.650 nan 8.150 nan 0.000 0.448 192 E N 2.552 122.440 120.200 -0.520 0.000 2.274 192 E HA 0.539 4.889 4.350 0.000 0.000 0.269 192 E C -1.668 174.737 176.600 -0.325 0.000 0.891 192 E CA -0.431 55.727 56.400 -0.405 0.000 0.784 192 E CB 1.195 30.657 29.700 -0.396 0.000 1.225 192 E HN 0.632 nan 8.360 nan 0.000 0.412 193 I N 3.647 124.072 120.570 -0.241 0.000 2.392 193 I HA 0.381 4.551 4.170 0.000 0.000 0.295 193 I C 0.147 176.189 176.117 -0.124 0.000 0.985 193 I CA -0.563 60.621 61.300 -0.194 0.000 1.221 193 I CB 1.548 39.395 38.000 -0.255 0.000 1.366 193 I HN 0.517 nan 8.210 nan 0.000 0.467 194 N N 0.000 118.698 118.700 -0.004 0.000 1.763 194 N HA 0.000 4.740 4.740 0.000 0.000 0.220 194 N CA 0.000 53.147 53.050 0.162 0.000 0.885 194 N CB 0.000 38.566 38.487 0.131 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667