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 1xtt_1_D DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRVXXXXX XXPKDMDVYI YYKKIPDIRA KVDNVIIADP MIATASTMLK DATA SEQUENCE VLEEVVKANP KRIYIVSIIS SEYGVNKILS KYPFIYLFTV AIDPELNNKG DATA SEQUENCE YILPGLGDAG DRAFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.201 177.300 -0.165 0.000 1.155 2 P CA 0.000 62.940 63.100 -0.267 0.000 0.800 2 P CB 0.000 31.503 31.700 -0.328 0.000 0.726 3 L N 1.925 123.004 121.223 -0.241 0.000 2.313 3 L HA 0.589 4.929 4.340 -0.000 0.000 0.283 3 L C -1.514 175.140 176.870 -0.361 0.000 1.013 3 L CA -0.412 54.316 54.840 -0.186 0.000 0.816 3 L CB 0.880 42.848 42.059 -0.151 0.000 1.236 3 L HN 0.301 nan 8.230 nan 0.000 0.419 4 Y N 4.674 124.757 120.300 -0.361 0.000 2.555 4 Y HA 0.461 5.011 4.550 -0.000 0.000 0.326 4 Y C -0.312 175.425 175.900 -0.271 0.000 0.984 4 Y CA -0.735 57.082 58.100 -0.471 0.000 1.298 4 Y CB 1.627 39.344 38.460 -1.238 0.000 1.094 4 Y HN 0.278 nan 8.280 nan 0.000 0.500 5 V N 5.566 125.458 119.914 -0.036 0.000 2.368 5 V HA 0.191 4.311 4.120 -0.000 0.000 0.266 5 V C 0.105 176.243 176.094 0.074 0.000 1.045 5 V CA -0.452 61.864 62.300 0.028 0.000 0.899 5 V CB 0.527 32.354 31.823 0.007 0.000 1.006 5 V HN 0.452 nan 8.190 nan 0.000 0.470 6 I N 6.076 126.724 120.570 0.130 0.000 2.268 6 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 6 I C 0.453 176.638 176.117 0.115 0.000 1.125 6 I CA -0.250 61.144 61.300 0.156 0.000 1.236 6 I CB 0.466 38.605 38.000 0.230 0.000 1.469 6 I HN 0.680 nan 8.210 nan 0.000 0.512 7 D N 5.211 125.664 120.400 0.088 0.000 3.018 7 D HA 0.170 4.810 4.640 -0.000 0.000 0.331 7 D C 0.060 176.400 176.300 0.067 0.000 1.334 7 D CA -0.440 53.602 54.000 0.070 0.000 0.900 7 D CB 0.519 41.351 40.800 0.053 0.000 1.059 7 D HN 0.259 nan 8.370 nan 0.000 0.498 8 K N 0.607 121.054 120.400 0.077 0.000 2.090 8 K HA 0.273 4.593 4.320 -0.000 0.000 0.250 8 K C -1.647 174.991 176.600 0.063 0.000 1.004 8 K CA -1.857 54.472 56.287 0.069 0.000 0.919 8 K CB 1.102 33.649 32.500 0.079 0.000 1.045 8 K HN -0.216 nan 8.250 nan 0.000 0.471 9 P HA -0.241 nan 4.420 nan 0.000 0.217 9 P C 1.179 178.522 177.300 0.072 0.000 1.158 9 P CA 1.153 64.286 63.100 0.055 0.000 0.887 9 P CB 0.116 31.836 31.700 0.033 0.000 0.792 10 I N -0.704 119.895 120.570 0.048 0.000 2.315 10 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 10 I C 1.980 178.153 176.117 0.094 0.000 1.117 10 I CA 2.025 63.353 61.300 0.047 0.000 1.404 10 I CB -1.200 36.797 38.000 -0.005 0.000 1.071 10 I HN 0.018 nan 8.210 nan 0.000 0.419 11 T N -1.597 113.004 114.554 0.079 0.000 2.821 11 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 11 T C 2.002 176.746 174.700 0.074 0.000 1.046 11 T CA 1.344 63.489 62.100 0.075 0.000 1.139 11 T CB -0.837 68.079 68.868 0.080 0.000 0.871 11 T HN 0.362 nan 8.240 nan 0.000 0.454 12 L N 0.157 121.428 121.223 0.081 0.000 2.156 12 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 12 L C 2.807 179.719 176.870 0.070 0.000 1.095 12 L CA 1.708 56.589 54.840 0.067 0.000 0.770 12 L CB -0.688 41.410 42.059 0.064 0.000 0.914 12 L HN 0.402 nan 8.230 nan 0.000 0.439 13 H N 0.572 119.649 119.070 0.011 0.000 2.321 13 H HA -0.144 4.411 4.556 -0.001 0.000 0.300 13 H C 2.225 177.553 175.328 -0.001 0.000 1.087 13 H CA 1.897 57.949 56.048 0.007 0.000 1.319 13 H CB 0.046 29.810 29.762 0.003 0.000 1.379 13 H HN 0.160 nan 8.280 nan 0.000 0.501 14 I N -0.201 120.431 120.570 0.103 0.000 2.226 14 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 14 I C 2.299 178.381 176.117 -0.059 0.000 1.100 14 I CA 0.868 62.179 61.300 0.018 0.000 1.374 14 I CB -0.224 37.800 38.000 0.039 0.000 1.057 14 I HN 0.307 nan 8.210 nan 0.000 0.413 15 L N 0.548 121.754 121.223 -0.028 0.000 2.042 15 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 15 L C 2.439 179.288 176.870 -0.035 0.000 1.076 15 L CA 2.121 56.944 54.840 -0.028 0.000 0.749 15 L CB -0.997 41.067 42.059 0.008 0.000 0.893 15 L HN 0.161 nan 8.230 nan 0.000 0.432 16 T N -0.563 113.956 114.554 -0.058 0.000 2.759 16 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 16 T C 1.816 176.476 174.700 -0.066 0.000 1.042 16 T CA 1.521 63.582 62.100 -0.064 0.000 1.140 16 T CB -0.188 68.617 68.868 -0.105 0.000 0.864 16 T HN 0.429 nan 8.240 nan 0.000 0.455 17 Q N 0.612 120.342 119.800 -0.116 0.000 2.119 17 Q HA 0.096 4.436 4.340 -0.000 0.000 0.201 17 Q C 2.486 178.489 176.000 0.004 0.000 0.972 17 Q CA 0.905 56.666 55.803 -0.070 0.000 0.847 17 Q CB -0.525 28.151 28.738 -0.103 0.000 0.903 17 Q HN 0.504 nan 8.270 nan 0.000 0.433 18 L N 0.027 121.230 121.223 -0.034 0.000 2.056 18 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 18 L C 2.615 179.614 176.870 0.214 0.000 1.078 18 L CA 1.045 55.895 54.840 0.017 0.000 0.749 18 L CB -0.326 41.623 42.059 -0.183 0.000 0.901 18 L HN 0.152 nan 8.230 nan 0.000 0.433 19 R N -0.277 120.286 120.500 0.105 0.000 2.075 19 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 19 R C 0.616 176.957 176.300 0.068 0.000 1.126 19 R CA 0.448 56.604 56.100 0.093 0.000 0.963 19 R CB -0.453 29.877 30.300 0.051 0.000 0.858 19 R HN 0.210 nan 8.270 nan 0.000 0.435 20 D N 2.075 122.512 120.400 0.062 0.000 2.554 20 D HA -0.099 4.541 4.640 -0.000 0.000 0.251 20 D C 0.817 177.127 176.300 0.017 0.000 1.213 20 D CA 0.458 54.492 54.000 0.056 0.000 0.900 20 D CB 0.703 41.559 40.800 0.092 0.000 1.135 20 D HN 0.250 nan 8.370 nan 0.000 0.522 21 K N 3.185 123.516 120.400 -0.115 0.000 2.360 21 K HA -0.198 4.122 4.320 -0.000 0.000 0.201 21 K C 1.105 177.548 176.600 -0.262 0.000 1.046 21 K CA 1.132 57.279 56.287 -0.233 0.000 0.945 21 K CB -0.235 32.046 32.500 -0.366 0.000 0.750 21 K HN 0.478 nan 8.250 nan 0.000 0.464 22 Y N 1.963 122.268 120.300 0.008 0.000 2.546 22 Y HA 0.058 4.607 4.550 -0.001 0.000 0.287 22 Y C 0.529 176.439 175.900 0.017 0.000 1.158 22 Y CA -0.057 58.047 58.100 0.006 0.000 1.307 22 Y CB 0.375 38.837 38.460 0.004 0.000 1.036 22 Y HN -0.090 nan 8.280 nan 0.000 0.532 23 T N 2.457 117.101 114.554 0.151 0.000 2.752 23 T HA 0.055 4.404 4.350 -0.000 0.000 0.295 23 T C -0.105 174.660 174.700 0.109 0.000 0.923 23 T CA -0.658 61.524 62.100 0.137 0.000 1.112 23 T CB -0.140 68.826 68.868 0.163 0.000 0.884 23 T HN 0.277 nan 8.240 nan 0.000 0.525 24 D N 2.196 122.650 120.400 0.090 0.000 2.369 24 D HA 0.021 4.661 4.640 -0.000 0.000 0.241 24 D C 1.484 177.824 176.300 0.067 0.000 1.271 24 D CA -0.517 53.516 54.000 0.055 0.000 0.942 24 D CB 0.565 41.395 40.800 0.049 0.000 1.129 24 D HN 0.579 nan 8.370 nan 0.000 0.476 25 Q N -0.363 119.448 119.800 0.020 0.000 2.170 25 Q HA -0.137 4.203 4.340 -0.000 0.000 0.203 25 Q C 1.945 177.978 176.000 0.056 0.000 0.976 25 Q CA 1.192 57.002 55.803 0.011 0.000 0.858 25 Q CB -0.422 28.288 28.738 -0.046 0.000 0.907 25 Q HN 0.652 nan 8.270 nan 0.000 0.433 26 I N 1.323 121.923 120.570 0.050 0.000 2.142 26 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 26 I C 1.922 178.070 176.117 0.052 0.000 1.078 26 I CA 1.233 62.561 61.300 0.046 0.000 1.343 26 I CB -0.419 37.606 38.000 0.041 0.000 1.046 26 I HN 0.356 nan 8.210 nan 0.000 0.405 27 N N 0.375 119.114 118.700 0.065 0.000 2.270 27 N HA -0.154 4.586 4.740 -0.000 0.000 0.181 27 N C 1.786 177.332 175.510 0.060 0.000 1.016 27 N CA 1.099 54.182 53.050 0.055 0.000 0.870 27 N CB -0.305 38.217 38.487 0.058 0.000 0.979 27 N HN 0.252 nan 8.380 nan 0.000 0.431 28 F N 2.466 122.390 119.950 -0.044 0.000 2.102 28 F HA -0.075 4.451 4.527 -0.002 0.000 0.298 28 F C 2.422 178.175 175.800 -0.078 0.000 1.105 28 F CA 1.357 59.321 58.000 -0.060 0.000 1.239 28 F CB 0.024 38.975 39.000 -0.083 0.000 0.991 28 F HN -0.122 nan 8.300 nan 0.000 0.474 29 R N 0.220 120.767 120.500 0.078 0.000 2.096 29 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 29 R C 2.365 178.627 176.300 -0.064 0.000 1.127 29 R CA 1.577 57.660 56.100 -0.030 0.000 0.968 29 R CB -0.449 29.831 30.300 -0.035 0.000 0.861 29 R HN 0.280 nan 8.270 nan 0.000 0.440 30 K N 0.743 121.120 120.400 -0.039 0.000 2.063 30 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 30 K C 1.612 178.169 176.600 -0.071 0.000 1.048 30 K CA 1.490 57.755 56.287 -0.037 0.000 0.928 30 K CB -0.004 32.487 32.500 -0.014 0.000 0.713 30 K HN 0.133 nan 8.250 nan 0.000 0.442 31 N N 0.901 119.531 118.700 -0.118 0.000 2.244 31 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 31 N C 1.894 177.296 175.510 -0.181 0.000 1.016 31 N CA 0.779 53.741 53.050 -0.145 0.000 0.866 31 N CB -0.035 38.341 38.487 -0.186 0.000 0.980 31 N HN 0.240 nan 8.380 nan 0.000 0.430 32 L N 0.570 121.647 121.223 -0.244 0.000 2.056 32 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 32 L C 2.209 179.024 176.870 -0.092 0.000 1.078 32 L CA 0.728 55.450 54.840 -0.197 0.000 0.749 32 L CB -0.286 41.653 42.059 -0.199 0.000 0.901 32 L HN -0.054 nan 8.230 nan 0.000 0.433 33 V N -0.206 119.666 119.914 -0.069 0.000 2.343 33 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 33 V C 2.568 178.635 176.094 -0.045 0.000 1.051 33 V CA 1.742 64.019 62.300 -0.038 0.000 1.036 33 V CB -0.660 31.148 31.823 -0.025 0.000 0.654 33 V HN 0.424 nan 8.190 nan 0.000 0.451 34 R N -0.358 120.111 120.500 -0.052 0.000 2.083 34 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 34 R C 2.293 178.568 176.300 -0.041 0.000 1.137 34 R CA 1.581 57.653 56.100 -0.047 0.000 0.951 34 R CB -0.466 29.809 30.300 -0.041 0.000 0.851 34 R HN 0.419 nan 8.270 nan 0.000 0.434 35 L N -0.535 120.664 121.223 -0.041 0.000 2.141 35 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 35 L C 2.520 179.383 176.870 -0.011 0.000 1.094 35 L CA 1.120 55.949 54.840 -0.019 0.000 0.763 35 L CB -0.666 41.379 42.059 -0.025 0.000 0.908 35 L HN 0.399 nan 8.230 nan 0.000 0.437 36 G N -0.064 108.722 108.800 -0.023 0.000 2.418 36 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 36 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 36 G C 1.747 176.621 174.900 -0.044 0.000 1.158 36 G CA 0.426 45.514 45.100 -0.019 0.000 0.771 36 G HN 0.276 nan 8.290 nan 0.000 0.545 37 R N -0.182 120.282 120.500 -0.059 0.000 2.066 37 R HA 0.078 4.418 4.340 -0.000 0.000 0.232 37 R C 2.619 178.880 176.300 -0.064 0.000 1.131 37 R CA 1.140 57.186 56.100 -0.090 0.000 0.955 37 R CB -0.406 29.839 30.300 -0.091 0.000 0.851 37 R HN 0.364 nan 8.270 nan 0.000 0.432 38 I N 0.932 121.487 120.570 -0.025 0.000 2.179 38 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 38 I C 2.186 178.354 176.117 0.085 0.000 1.088 38 I CA 1.365 62.690 61.300 0.041 0.000 1.357 38 I CB -0.243 37.782 38.000 0.043 0.000 1.051 38 I HN 0.157 nan 8.210 nan 0.000 0.409 39 L N 0.254 121.497 121.223 0.033 0.000 2.141 39 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 39 L C 2.625 179.420 176.870 -0.125 0.000 1.094 39 L CA 1.271 56.108 54.840 -0.005 0.000 0.763 39 L CB -1.044 41.024 42.059 0.015 0.000 0.908 39 L HN 0.322 nan 8.230 nan 0.000 0.437 40 G N -0.776 107.960 108.800 -0.106 0.000 2.408 40 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 40 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 40 G C 1.468 176.230 174.900 -0.232 0.000 1.150 40 G CA 0.615 45.592 45.100 -0.205 0.000 0.776 40 G HN 0.346 nan 8.290 nan 0.000 0.542 41 Y N 1.662 121.810 120.300 -0.253 0.000 2.145 41 Y HA -0.095 4.456 4.550 0.001 0.000 0.286 41 Y C 2.739 178.572 175.900 -0.111 0.000 1.145 41 Y CA 2.016 60.006 58.100 -0.183 0.000 1.148 41 Y CB -0.090 38.295 38.460 -0.125 0.000 0.981 41 Y HN 0.175 nan 8.280 nan 0.000 0.507 42 E N 0.498 120.608 120.200 -0.149 0.000 2.077 42 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 42 E C 2.426 178.886 176.600 -0.234 0.000 0.989 42 E CA 1.633 57.940 56.400 -0.155 0.000 0.800 42 E CB -0.422 29.368 29.700 0.150 0.000 0.746 42 E HN 0.614 nan 8.360 nan 0.000 0.452 43 I N 1.101 121.381 120.570 -0.483 0.000 2.226 43 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 43 I C 2.329 178.241 176.117 -0.342 0.000 1.100 43 I CA 0.812 61.690 61.300 -0.702 0.000 1.374 43 I CB -0.204 37.282 38.000 -0.858 0.000 1.057 43 I HN -0.031 nan 8.210 nan 0.000 0.413 44 S N 0.985 116.597 115.700 -0.147 0.000 2.387 44 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 44 S C 1.543 176.083 174.600 -0.100 0.000 1.035 44 S CA 1.289 59.463 58.200 -0.044 0.000 1.014 44 S CB -0.401 62.766 63.200 -0.055 0.000 0.836 44 S HN 0.458 nan 8.310 nan 0.000 0.466 45 N N 1.062 119.656 118.700 -0.177 0.000 2.521 45 N HA -0.010 4.729 4.740 -0.000 0.000 0.188 45 N C 1.383 176.898 175.510 0.009 0.000 1.146 45 N CA 1.120 54.098 53.050 -0.119 0.000 0.893 45 N CB -0.116 38.240 38.487 -0.219 0.000 0.975 45 N HN 0.682 nan 8.380 nan 0.000 0.451 46 T N -3.064 111.498 114.554 0.013 0.000 3.054 46 T HA 0.278 4.628 4.350 -0.000 0.000 0.255 46 T C 0.847 175.587 174.700 0.067 0.000 1.035 46 T CA -0.241 61.913 62.100 0.090 0.000 0.941 46 T CB 0.235 69.164 68.868 0.101 0.000 1.026 46 T HN -0.092 nan 8.240 nan 0.000 0.533 47 L N 1.841 123.085 121.223 0.036 0.000 2.466 47 L HA 0.402 4.742 4.340 -0.000 0.000 0.257 47 L C 0.324 177.259 176.870 0.108 0.000 1.189 47 L CA -0.865 53.998 54.840 0.039 0.000 0.813 47 L CB 0.338 42.397 42.059 -0.000 0.000 1.118 47 L HN 0.172 nan 8.230 nan 0.000 0.471 48 D N -0.246 120.189 120.400 0.059 0.000 2.344 48 D HA 0.323 4.963 4.640 -0.000 0.000 0.244 48 D C -0.931 175.425 176.300 0.092 0.000 1.134 48 D CA 0.350 54.356 54.000 0.011 0.000 0.930 48 D CB 1.294 42.071 40.800 -0.037 0.000 1.175 48 D HN 0.340 nan 8.370 nan 0.000 0.437 49 Y N -2.186 118.119 120.300 0.008 0.000 2.571 49 Y HA 0.457 5.007 4.550 0.000 0.000 0.341 49 Y C -0.698 175.207 175.900 0.008 0.000 1.076 49 Y CA -1.246 56.858 58.100 0.006 0.000 1.029 49 Y CB 0.981 39.446 38.460 0.007 0.000 1.308 49 Y HN 0.315 nan 8.280 nan 0.000 0.461 50 E N 2.747 123.045 120.200 0.164 0.000 2.221 50 E HA 0.577 4.927 4.350 -0.000 0.000 0.268 50 E C -1.146 175.551 176.600 0.160 0.000 0.933 50 E CA -1.025 55.425 56.400 0.085 0.000 0.809 50 E CB 2.168 31.894 29.700 0.043 0.000 1.190 50 E HN 0.535 nan 8.360 nan 0.000 0.406 51 I N 2.588 123.224 120.570 0.111 0.000 2.428 51 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 51 I C 0.453 176.609 176.117 0.065 0.000 1.019 51 I CA -0.556 60.809 61.300 0.108 0.000 1.351 51 I CB 0.733 38.785 38.000 0.086 0.000 1.412 51 I HN 0.600 nan 8.210 nan 0.000 0.513 52 V N 3.559 123.507 119.914 0.056 0.000 3.167 52 V HA 0.682 4.802 4.120 -0.000 0.000 0.310 52 V C -0.641 175.470 176.094 0.029 0.000 1.207 52 V CA -0.908 61.414 62.300 0.037 0.000 1.059 52 V CB 2.429 34.272 31.823 0.034 0.000 1.079 52 V HN 0.717 nan 8.190 nan 0.000 0.446 53 E N 0.641 120.853 120.200 0.021 0.000 2.212 53 E HA 0.718 5.068 4.350 -0.000 0.000 0.268 53 E C -1.200 175.407 176.600 0.013 0.000 0.902 53 E CA -0.843 55.566 56.400 0.016 0.000 0.779 53 E CB 2.511 32.219 29.700 0.014 0.000 1.172 53 E HN 0.955 nan 8.360 nan 0.000 0.409 54 V N -0.843 119.077 119.914 0.010 0.000 2.876 54 V HA 0.514 4.634 4.120 -0.000 0.000 0.312 54 V C -0.548 175.549 176.094 0.005 0.000 1.085 54 V CA -1.025 61.280 62.300 0.007 0.000 0.945 54 V CB 1.933 33.759 31.823 0.006 0.000 1.017 54 V HN 0.756 nan 8.190 nan 0.000 0.428 55 E N 2.274 122.476 120.200 0.004 0.000 2.156 55 E HA 0.550 4.900 4.350 -0.000 0.000 0.279 55 E C 0.043 176.644 176.600 0.002 0.000 0.965 55 E CA -0.381 56.020 56.400 0.003 0.000 0.789 55 E CB 1.558 31.259 29.700 0.003 0.000 1.098 55 E HN 1.082 nan 8.360 nan 0.000 0.397 56 T N 1.189 115.743 114.554 0.001 0.000 2.847 56 T HA 0.306 4.656 4.350 -0.000 0.000 0.279 56 T C -1.787 172.913 174.700 -0.000 0.000 0.984 56 T CA -1.581 60.519 62.100 -0.000 0.000 0.988 56 T CB 1.189 70.056 68.868 -0.000 0.000 1.040 56 T HN 0.261 nan 8.240 nan 0.000 0.528 57 P HA 0.040 nan 4.420 nan 0.000 0.223 57 P C 1.145 178.444 177.300 -0.001 0.000 1.144 57 P CA 0.374 63.473 63.100 -0.001 0.000 0.783 57 P CB 0.003 31.702 31.700 -0.002 0.000 0.771 58 L N -1.937 119.286 121.223 -0.001 0.000 2.610 58 L HA 0.181 4.521 4.340 -0.000 0.000 0.232 58 L C 1.512 178.382 176.870 0.000 0.000 1.149 58 L CA 1.383 56.222 54.840 -0.000 0.000 0.872 58 L CB -1.816 40.243 42.059 -0.000 0.000 0.992 58 L HN 0.181 nan 8.230 nan 0.000 0.447 59 G N 0.621 109.422 108.800 0.001 0.000 2.147 59 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 59 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 59 G C 0.282 175.183 174.900 0.002 0.000 1.005 59 G CA 0.452 45.553 45.100 0.001 0.000 0.713 59 G HN 0.358 nan 8.290 nan 0.000 0.515 60 V N -3.952 115.963 119.914 0.002 0.000 2.914 60 V HA 0.878 4.998 4.120 -0.000 0.000 0.314 60 V C -0.029 176.067 176.094 0.003 0.000 1.084 60 V CA -1.782 60.520 62.300 0.003 0.000 0.963 60 V CB 1.967 33.792 31.823 0.003 0.000 1.025 60 V HN 0.224 nan 8.190 nan 0.000 0.432 61 K N 1.404 121.807 120.400 0.004 0.000 2.138 61 K HA 0.745 5.065 4.320 -0.000 0.000 0.263 61 K C -0.505 176.098 176.600 0.006 0.000 0.965 61 K CA -0.382 55.909 56.287 0.005 0.000 0.868 61 K CB 1.938 34.441 32.500 0.006 0.000 1.083 61 K HN 0.972 nan 8.250 nan 0.000 0.443 62 T N 0.676 115.234 114.554 0.007 0.000 2.841 62 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 62 T C -1.330 173.377 174.700 0.011 0.000 1.166 62 T CA -0.915 61.190 62.100 0.008 0.000 1.007 62 T CB 0.971 69.842 68.868 0.006 0.000 1.253 62 T HN 0.230 nan 8.240 nan 0.000 0.511 63 K N 1.360 121.768 120.400 0.014 0.000 2.270 63 K HA 0.599 4.918 4.320 -0.000 0.000 0.276 63 K C 0.473 177.083 176.600 0.017 0.000 1.023 63 K CA -0.273 56.026 56.287 0.020 0.000 0.955 63 K CB 0.959 33.474 32.500 0.026 0.000 0.975 63 K HN 0.786 nan 8.250 nan 0.000 0.471 64 G N -0.227 108.586 108.800 0.022 0.000 2.949 64 G HA2 0.621 4.581 3.960 -0.000 0.000 0.285 64 G HA3 0.621 4.581 3.960 -0.000 0.000 0.285 64 G C -1.395 173.522 174.900 0.027 0.000 1.395 64 G CA -0.514 44.595 45.100 0.014 0.000 0.901 64 G HN 0.294 nan 8.290 nan 0.000 0.519 65 V N 0.091 120.011 119.914 0.011 0.000 2.735 65 V HA 0.606 4.726 4.120 -0.000 0.000 0.310 65 V C -1.416 174.699 176.094 0.036 0.000 1.061 65 V CA -0.528 61.787 62.300 0.025 0.000 0.913 65 V CB 2.127 33.891 31.823 -0.100 0.000 1.005 65 V HN 0.821 nan 8.190 nan 0.000 0.428 66 D N 2.984 123.437 120.400 0.087 0.000 2.696 66 D HA 0.478 5.118 4.640 -0.000 0.000 0.251 66 D C -0.799 175.566 176.300 0.109 0.000 1.188 66 D CA -0.286 53.756 54.000 0.071 0.000 0.876 66 D CB 1.450 42.283 40.800 0.056 0.000 1.334 66 D HN 0.430 nan 8.370 nan 0.000 0.540 67 I N 4.186 124.807 120.570 0.085 0.000 2.268 67 I HA 0.097 4.267 4.170 -0.000 0.000 0.290 67 I C 1.727 177.881 176.117 0.063 0.000 1.125 67 I CA -0.244 61.117 61.300 0.101 0.000 1.236 67 I CB 1.109 39.160 38.000 0.084 0.000 1.469 67 I HN 0.479 nan 8.210 nan 0.000 0.512 68 T N 2.322 116.908 114.554 0.053 0.000 2.849 68 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 68 T C 1.446 176.154 174.700 0.014 0.000 1.066 68 T CA 1.747 63.864 62.100 0.028 0.000 1.130 68 T CB -0.118 68.761 68.868 0.019 0.000 0.864 68 T HN 0.510 nan 8.240 nan 0.000 0.481 69 D N 0.750 121.156 120.400 0.010 0.000 2.265 69 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 69 D C 1.989 178.266 176.300 -0.037 0.000 0.977 69 D CA 0.653 54.640 54.000 -0.022 0.000 0.871 69 D CB -0.147 40.633 40.800 -0.033 0.000 0.925 69 D HN 0.455 nan 8.370 nan 0.000 0.485 70 L N 0.478 121.707 121.223 0.010 0.000 2.265 70 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 70 L C 1.520 178.406 176.870 0.026 0.000 1.117 70 L CA 0.845 55.716 54.840 0.051 0.000 0.782 70 L CB -0.352 41.766 42.059 0.098 0.000 0.914 70 L HN -0.024 nan 8.230 nan 0.000 0.441 71 N N -0.434 118.270 118.700 0.006 0.000 2.446 71 N HA -0.040 4.700 4.740 -0.000 0.000 0.179 71 N C 0.031 175.530 175.510 -0.019 0.000 1.054 71 N CA 0.468 53.518 53.050 0.001 0.000 0.905 71 N CB 0.182 38.670 38.487 0.002 0.000 0.973 71 N HN 0.251 nan 8.380 nan 0.000 0.448 72 N N 1.053 119.729 118.700 -0.041 0.000 2.904 72 N HA 0.204 4.944 4.740 -0.000 0.000 0.257 72 N C -1.245 174.207 175.510 -0.097 0.000 1.363 72 N CA -0.047 52.970 53.050 -0.055 0.000 0.856 72 N CB 1.242 39.703 38.487 -0.044 0.000 1.166 72 N HN 0.017 nan 8.380 nan 0.000 0.499 73 I N 1.086 121.590 120.570 -0.110 0.000 2.582 73 I HA 0.421 4.590 4.170 -0.000 0.000 0.292 73 I C -0.262 175.787 176.117 -0.113 0.000 1.066 73 I CA -0.870 60.324 61.300 -0.178 0.000 1.053 73 I CB 2.346 40.160 38.000 -0.310 0.000 1.241 73 I HN -0.152 nan 8.210 nan 0.000 0.421 74 V N 6.681 126.531 119.914 -0.107 0.000 2.443 74 V HA 0.481 4.601 4.120 -0.000 0.000 0.293 74 V C 0.018 176.074 176.094 -0.063 0.000 1.021 74 V CA -0.473 61.788 62.300 -0.064 0.000 0.848 74 V CB 2.287 34.082 31.823 -0.046 0.000 0.998 74 V HN 0.448 nan 8.190 nan 0.000 0.424 75 I N 5.921 126.468 120.570 -0.039 0.000 2.336 75 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 75 I C -0.440 175.674 176.117 -0.006 0.000 0.991 75 I CA -0.322 60.966 61.300 -0.021 0.000 1.227 75 I CB 1.527 39.532 38.000 0.009 0.000 1.366 75 I HN 0.421 nan 8.210 nan 0.000 0.466 76 I N 5.778 126.347 120.570 -0.003 0.000 2.362 76 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 76 I C -0.060 176.065 176.117 0.014 0.000 0.994 76 I CA -0.407 60.892 61.300 -0.001 0.000 1.158 76 I CB 1.424 39.416 38.000 -0.013 0.000 1.315 76 I HN 0.579 nan 8.210 nan 0.000 0.451 77 N N 7.288 126.001 118.700 0.021 0.000 2.437 77 N HA 0.365 5.105 4.740 -0.000 0.000 0.243 77 N C -0.614 174.915 175.510 0.031 0.000 1.041 77 N CA -0.486 52.587 53.050 0.039 0.000 0.940 77 N CB 0.690 39.208 38.487 0.052 0.000 1.133 77 N HN 0.503 nan 8.380 nan 0.000 0.506 78 I N 4.330 124.919 120.570 0.032 0.000 2.452 78 I HA 0.030 4.200 4.170 -0.000 0.000 0.287 78 I C 0.256 176.400 176.117 0.046 0.000 1.079 78 I CA -0.501 60.809 61.300 0.018 0.000 1.387 78 I CB 0.657 38.668 38.000 0.018 0.000 1.404 78 I HN 0.437 nan 8.210 nan 0.000 0.522 79 L N 7.976 129.223 121.223 0.038 0.000 2.500 79 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 79 L C 0.761 177.696 176.870 0.109 0.000 1.149 79 L CA 0.633 55.522 54.840 0.081 0.000 0.897 79 L CB 0.031 42.146 42.059 0.095 0.000 1.178 79 L HN 0.705 nan 8.230 nan 0.000 0.473 80 R N 3.231 123.811 120.500 0.134 0.000 3.602 80 R HA 0.185 4.525 4.340 -0.000 0.000 0.030 80 R C -0.617 175.831 176.300 0.246 0.000 0.816 80 R CA 0.666 56.859 56.100 0.154 0.000 2.885 80 R CB -0.387 29.981 30.300 0.114 0.000 1.029 80 R HN 0.432 nan 8.270 nan 0.000 0.515 81 A N -0.198 122.764 122.820 0.237 0.000 2.602 81 A HA 0.701 5.021 4.320 -0.000 0.000 0.238 81 A C 0.421 178.140 177.584 0.224 0.000 0.863 81 A CA 0.342 52.557 52.037 0.296 0.000 1.148 81 A CB 0.467 19.590 19.000 0.205 0.000 1.227 81 A HN 0.480 nan 8.150 nan 0.000 0.460 82 A N -0.667 122.271 122.820 0.196 0.000 2.195 82 A HA 0.348 4.668 4.320 -0.000 0.000 0.210 82 A C 1.744 179.415 177.584 0.144 0.000 1.165 82 A CA 1.228 53.349 52.037 0.139 0.000 0.806 82 A CB -0.321 18.741 19.000 0.103 0.000 0.847 82 A HN 0.522 nan 8.150 nan 0.000 0.482 83 V N 1.071 121.110 119.914 0.208 0.000 2.282 83 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 83 V C -0.171 176.018 176.094 0.159 0.000 1.057 83 V CA 2.820 65.237 62.300 0.194 0.000 1.032 83 V CB -1.211 30.776 31.823 0.273 0.000 0.645 83 V HN 0.410 nan 8.190 nan 0.000 0.447 84 P HA -0.088 nan 4.420 nan 0.000 0.217 84 P C 1.828 179.154 177.300 0.044 0.000 1.151 84 P CA 0.859 64.008 63.100 0.082 0.000 0.828 84 P CB -0.032 31.689 31.700 0.036 0.000 0.788 85 L N -0.383 120.869 121.223 0.049 0.000 2.017 85 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 85 L C 2.104 178.996 176.870 0.038 0.000 1.073 85 L CA 1.894 56.754 54.840 0.032 0.000 0.745 85 L CB -1.167 40.919 42.059 0.045 0.000 0.894 85 L HN -0.195 nan 8.230 nan 0.000 0.432 86 V N -0.306 119.642 119.914 0.056 0.000 2.626 86 V HA -0.239 3.881 4.120 -0.000 0.000 0.252 86 V C 2.531 178.652 176.094 0.044 0.000 1.067 86 V CA 1.614 63.946 62.300 0.053 0.000 1.081 86 V CB -0.585 31.274 31.823 0.060 0.000 0.686 86 V HN 0.592 nan 8.190 nan 0.000 0.468 87 E N 0.676 120.902 120.200 0.043 0.000 2.077 87 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 87 E C 2.272 178.876 176.600 0.005 0.000 0.989 87 E CA 1.546 57.963 56.400 0.029 0.000 0.800 87 E CB -0.412 29.309 29.700 0.036 0.000 0.746 87 E HN 0.566 nan 8.360 nan 0.000 0.452 88 G N 0.962 109.759 108.800 -0.004 0.000 2.408 88 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.217 88 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.217 88 G C 1.586 176.455 174.900 -0.051 0.000 1.150 88 G CA 0.511 45.592 45.100 -0.033 0.000 0.776 88 G HN 0.200 nan 8.290 nan 0.000 0.542 89 L N -0.367 120.849 121.223 -0.011 0.000 2.083 89 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 89 L C 2.615 179.507 176.870 0.037 0.000 1.083 89 L CA 0.350 55.202 54.840 0.021 0.000 0.752 89 L CB -0.281 41.838 42.059 0.101 0.000 0.899 89 L HN 0.200 nan 8.230 nan 0.000 0.433 90 L N -0.388 120.859 121.223 0.039 0.000 2.275 90 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 90 L C 2.354 179.214 176.870 -0.016 0.000 1.119 90 L CA 1.590 56.457 54.840 0.045 0.000 0.790 90 L CB -0.552 41.531 42.059 0.039 0.000 0.919 90 L HN 0.049 nan 8.230 nan 0.000 0.443 91 K N -0.459 119.903 120.400 -0.063 0.000 2.167 91 K HA 0.140 4.460 4.320 -0.000 0.000 0.203 91 K C 2.036 178.531 176.600 -0.175 0.000 1.052 91 K CA 1.101 57.333 56.287 -0.091 0.000 0.956 91 K CB -0.481 31.968 32.500 -0.084 0.000 0.735 91 K HN 0.387 nan 8.250 nan 0.000 0.451 92 A N 0.131 122.767 122.820 -0.307 0.000 1.970 92 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 92 A C 0.650 177.753 177.584 -0.800 0.000 1.170 92 A CA 0.711 52.371 52.037 -0.628 0.000 0.645 92 A CB -0.136 18.303 19.000 -0.934 0.000 0.816 92 A HN 0.203 nan 8.150 nan 0.000 0.447 93 F N -1.218 118.693 119.950 -0.066 0.000 2.531 93 F HA 0.337 4.865 4.527 0.001 0.000 0.333 93 F C -2.063 173.708 175.800 -0.048 0.000 1.292 93 F CA -1.787 56.172 58.000 -0.068 0.000 1.184 93 F CB 1.320 40.264 39.000 -0.094 0.000 1.426 93 F HN 0.032 nan 8.300 nan 0.000 0.559 94 P HA -0.178 nan 4.420 nan 0.000 0.218 94 P C 0.950 178.279 177.300 0.047 0.000 1.146 94 P CA 1.488 64.611 63.100 0.037 0.000 0.813 94 P CB 0.153 31.858 31.700 0.007 0.000 0.778 95 K N -1.061 119.377 120.400 0.063 0.000 2.444 95 K HA 0.234 4.554 4.320 -0.000 0.000 0.193 95 K C 0.855 177.475 176.600 0.033 0.000 1.024 95 K CA -0.235 56.076 56.287 0.040 0.000 1.077 95 K CB 0.016 32.537 32.500 0.035 0.000 0.833 95 K HN 0.085 nan 8.250 nan 0.000 0.517 96 A N 1.763 124.616 122.820 0.054 0.000 2.445 96 A HA 0.233 4.553 4.320 -0.000 0.000 0.242 96 A C -0.120 177.472 177.584 0.013 0.000 1.075 96 A CA -0.156 51.895 52.037 0.022 0.000 0.777 96 A CB 0.288 19.315 19.000 0.045 0.000 1.013 96 A HN 0.173 nan 8.150 nan 0.000 0.493 97 R N 0.303 120.801 120.500 -0.005 0.000 2.573 97 R HA 0.573 4.913 4.340 -0.000 0.000 0.272 97 R C -0.121 176.179 176.300 -0.001 0.000 1.009 97 R CA -0.293 55.806 56.100 -0.002 0.000 1.059 97 R CB 1.050 31.344 30.300 -0.009 0.000 1.112 97 R HN 0.831 nan 8.270 nan 0.000 0.517 98 Q N 0.305 120.109 119.800 0.006 0.000 2.347 98 Q HA 0.628 4.968 4.340 -0.000 0.000 0.271 98 Q C -1.126 174.880 176.000 0.009 0.000 1.064 98 Q CA -0.767 55.042 55.803 0.010 0.000 0.800 98 Q CB 2.246 30.998 28.738 0.022 0.000 1.304 98 Q HN 0.814 nan 8.270 nan 0.000 0.438 99 G N 0.692 109.495 108.800 0.005 0.000 2.714 99 G HA2 0.728 4.688 3.960 -0.000 0.000 0.292 99 G HA3 0.728 4.688 3.960 -0.000 0.000 0.292 99 G C -1.071 173.837 174.900 0.013 0.000 1.308 99 G CA -0.369 44.731 45.100 0.001 0.000 0.964 99 G HN 0.680 nan 8.290 nan 0.000 0.484 100 V N -2.034 117.890 119.914 0.016 0.000 2.962 100 V HA 0.892 5.012 4.120 -0.000 0.000 0.313 100 V C -0.698 175.389 176.094 -0.011 0.000 1.099 100 V CA -1.104 61.219 62.300 0.039 0.000 0.971 100 V CB 1.705 33.598 31.823 0.116 0.000 1.028 100 V HN 1.010 nan 8.190 nan 0.000 0.430 101 I N 1.320 121.875 120.570 -0.026 0.000 2.743 101 I HA 0.812 4.982 4.170 -0.000 0.000 0.292 101 I C -0.299 175.717 176.117 -0.169 0.000 1.343 101 I CA -0.201 61.029 61.300 -0.117 0.000 1.038 101 I CB 2.051 39.976 38.000 -0.125 0.000 1.311 101 I HN 1.132 nan 8.210 nan 0.000 0.426 102 G N 5.175 113.734 108.800 -0.402 0.000 2.542 102 G HA2 0.839 4.798 3.960 -0.000 0.000 0.311 102 G HA3 0.839 4.798 3.960 -0.000 0.000 0.311 102 G C -1.676 172.682 174.900 -0.902 0.000 1.298 102 G CA -0.432 44.250 45.100 -0.697 0.000 0.973 102 G HN 0.854 nan 8.290 nan 0.000 0.487 103 A N 0.795 123.383 122.820 -0.386 0.000 2.435 103 A HA 0.920 5.240 4.320 -0.000 0.000 0.304 103 A C -0.349 177.236 177.584 0.002 0.000 1.064 103 A CA -0.556 51.342 52.037 -0.231 0.000 0.727 103 A CB 2.145 21.063 19.000 -0.137 0.000 1.284 103 A HN 1.490 nan 8.150 nan 0.000 0.415 104 S N 0.259 115.860 115.700 -0.164 0.000 2.618 104 S HA 0.670 5.140 4.470 -0.000 0.000 0.277 104 S C -0.487 174.100 174.600 -0.023 0.000 1.138 104 S CA -0.700 57.449 58.200 -0.086 0.000 0.844 104 S CB 1.232 64.361 63.200 -0.118 0.000 1.127 104 S HN 0.772 nan 8.310 nan 0.000 0.474 105 R N 1.219 121.768 120.500 0.082 0.000 2.546 105 R HA 0.713 5.053 4.340 -0.000 0.000 0.266 105 R C -0.303 176.139 176.300 0.236 0.000 1.086 105 R CA -0.297 55.892 56.100 0.147 0.000 1.160 105 R CB 0.577 30.927 30.300 0.084 0.000 1.138 105 R HN 0.596 nan 8.270 nan 0.000 0.567 115 K N 1.701 121.965 120.400 -0.227 0.000 2.688 115 K HA 0.272 4.592 4.320 -0.000 0.000 0.270 115 K C -1.619 174.972 176.600 -0.015 0.000 1.013 115 K CA -0.277 55.960 56.287 -0.084 0.000 0.924 115 K CB 0.856 33.326 32.500 -0.050 0.000 1.378 115 K HN -0.030 nan 8.250 nan 0.000 0.402 116 D N 4.327 124.741 120.400 0.024 0.000 2.594 116 D HA 0.038 4.678 4.640 -0.000 0.000 0.256 116 D C 0.168 176.502 176.300 0.057 0.000 1.393 116 D CA -0.425 53.615 54.000 0.068 0.000 0.797 116 D CB 0.168 41.013 40.800 0.075 0.000 1.110 116 D HN 0.484 nan 8.370 nan 0.000 0.495 117 M N 1.986 121.613 119.600 0.044 0.000 2.290 117 M HA -0.010 4.470 4.480 -0.000 0.000 0.356 117 M C -0.713 175.625 176.300 0.063 0.000 1.448 117 M CA 0.385 55.714 55.300 0.048 0.000 0.993 117 M CB 0.360 32.985 32.600 0.041 0.000 1.934 117 M HN -0.170 nan 8.290 nan 0.000 0.461 118 D N 3.980 124.423 120.400 0.071 0.000 2.382 118 D HA 0.322 4.962 4.640 -0.000 0.000 0.240 118 D C -0.243 176.126 176.300 0.115 0.000 1.146 118 D CA -0.040 54.012 54.000 0.087 0.000 0.897 118 D CB 0.808 41.658 40.800 0.084 0.000 1.197 118 D HN 0.466 nan 8.370 nan 0.000 0.432 119 V N -0.766 119.218 119.914 0.118 0.000 3.046 119 V HA 0.823 4.943 4.120 -0.000 0.000 0.316 119 V C -0.996 175.211 176.094 0.187 0.000 1.104 119 V CA -1.004 61.374 62.300 0.130 0.000 1.006 119 V CB 1.548 33.402 31.823 0.052 0.000 1.058 119 V HN 0.564 nan 8.190 nan 0.000 0.440 120 Y N 0.244 120.593 120.300 0.081 0.000 2.553 120 Y HA 0.808 5.358 4.550 0.000 0.000 0.347 120 Y C -0.824 175.127 175.900 0.085 0.000 1.019 120 Y CA -1.662 56.483 58.100 0.076 0.000 1.032 120 Y CB 1.630 40.139 38.460 0.081 0.000 1.284 120 Y HN 0.651 nan 8.280 nan 0.000 0.466 121 I N 4.649 125.241 120.570 0.037 0.000 2.379 121 I HA 0.050 4.220 4.170 -0.000 0.000 0.290 121 I C -0.012 176.115 176.117 0.017 0.000 1.063 121 I CA -0.358 60.870 61.300 -0.119 0.000 1.351 121 I CB 0.552 38.507 38.000 -0.075 0.000 1.410 121 I HN 0.900 nan 8.210 nan 0.000 0.505 122 Y N 5.961 126.207 120.300 -0.091 0.000 2.497 122 Y HA 0.283 4.832 4.550 -0.001 0.000 0.265 122 Y C -0.097 175.926 175.900 0.204 0.000 1.111 122 Y CA -0.525 57.652 58.100 0.128 0.000 1.288 122 Y CB -0.131 38.353 38.460 0.041 0.000 1.082 122 Y HN 0.445 nan 8.280 nan 0.000 0.536 123 Y N 1.235 121.361 120.300 -0.291 0.000 2.521 123 Y HA 0.551 5.100 4.550 -0.000 0.000 0.332 123 Y C -1.587 174.198 175.900 -0.192 0.000 1.121 123 Y CA -2.134 55.885 58.100 -0.135 0.000 1.037 123 Y CB 1.609 40.051 38.460 -0.030 0.000 1.330 123 Y HN -0.001 nan 8.280 nan 0.000 0.452 124 K N 5.039 124.850 120.400 -0.981 0.000 2.571 124 K HA 0.461 4.781 4.320 -0.000 0.000 0.252 124 K C -2.216 173.965 176.600 -0.699 0.000 0.956 124 K CA -0.792 55.105 56.287 -0.650 0.000 0.822 124 K CB 1.513 33.817 32.500 -0.327 0.000 1.286 124 K HN 0.669 nan 8.250 nan 0.000 0.439 125 K N 6.173 126.314 120.400 -0.432 0.000 2.705 125 K HA 0.390 4.710 4.320 -0.000 0.000 0.238 125 K C -1.612 174.923 176.600 -0.108 0.000 0.996 125 K CA -0.424 55.725 56.287 -0.231 0.000 1.007 125 K CB 0.707 33.143 32.500 -0.107 0.000 1.206 125 K HN 0.535 nan 8.250 nan 0.000 0.488 126 I N 5.171 125.683 120.570 -0.097 0.000 2.465 126 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 126 I C -1.803 174.287 176.117 -0.045 0.000 1.014 126 I CA -2.290 58.974 61.300 -0.061 0.000 1.093 126 I CB 1.857 39.818 38.000 -0.066 0.000 1.267 126 I HN 0.527 nan 8.210 nan 0.000 0.431 127 P HA 0.060 nan 4.420 nan 0.000 0.270 127 P C -0.928 176.356 177.300 -0.027 0.000 1.223 127 P CA -0.274 62.812 63.100 -0.024 0.000 0.785 127 P CB 0.556 32.246 31.700 -0.017 0.000 0.923 128 D N 1.356 121.742 120.400 -0.023 0.000 2.487 128 D HA 0.084 4.724 4.640 -0.000 0.000 0.243 128 D C 0.410 176.696 176.300 -0.024 0.000 1.154 128 D CA 0.664 54.650 54.000 -0.023 0.000 0.876 128 D CB 0.463 41.251 40.800 -0.019 0.000 1.161 128 D HN 0.265 nan 8.370 nan 0.000 0.478 129 I N 2.931 123.485 120.570 -0.026 0.000 2.315 129 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 129 I C 0.854 176.956 176.117 -0.025 0.000 1.006 129 I CA -0.578 60.706 61.300 -0.027 0.000 1.265 129 I CB 0.930 38.913 38.000 -0.028 0.000 1.387 129 I HN -0.045 nan 8.210 nan 0.000 0.475 130 R N 5.318 125.803 120.500 -0.025 0.000 2.248 130 R HA 0.449 4.789 4.340 -0.000 0.000 0.328 130 R C 0.116 176.401 176.300 -0.026 0.000 1.067 130 R CA -0.463 55.623 56.100 -0.024 0.000 0.924 130 R CB 0.853 31.140 30.300 -0.023 0.000 1.013 130 R HN 0.732 nan 8.270 nan 0.000 0.454 131 A N 3.159 125.963 122.820 -0.026 0.000 2.540 131 A HA 0.011 4.331 4.320 -0.000 0.000 0.239 131 A C 0.506 178.071 177.584 -0.032 0.000 1.061 131 A CA 0.216 52.234 52.037 -0.031 0.000 0.758 131 A CB 0.020 19.002 19.000 -0.030 0.000 0.991 131 A HN 0.981 nan 8.150 nan 0.000 0.502 132 K N -0.069 120.308 120.400 -0.038 0.000 3.495 132 K HA -0.231 4.089 4.320 -0.000 0.000 0.315 132 K C 0.657 177.239 176.600 -0.030 0.000 1.301 132 K CA 1.284 57.549 56.287 -0.037 0.000 0.985 132 K CB -1.883 30.596 32.500 -0.035 0.000 1.244 132 K HN 0.488 nan 8.250 nan 0.000 0.433 133 V N -0.161 119.737 119.914 -0.028 0.000 2.996 133 V HA 0.038 4.158 4.120 -0.000 0.000 0.235 133 V C 0.702 176.778 176.094 -0.029 0.000 1.205 133 V CA 0.461 62.745 62.300 -0.026 0.000 1.225 133 V CB 0.258 32.067 31.823 -0.024 0.000 0.995 133 V HN 0.156 nan 8.190 nan 0.000 0.484 134 D N 2.028 122.409 120.400 -0.032 0.000 2.345 134 D HA 0.196 4.836 4.640 -0.000 0.000 0.247 134 D C -0.378 175.901 176.300 -0.034 0.000 1.108 134 D CA 0.210 54.186 54.000 -0.039 0.000 0.894 134 D CB 0.491 41.268 40.800 -0.038 0.000 1.203 134 D HN 0.224 nan 8.370 nan 0.000 0.430 135 N N 1.155 119.824 118.700 -0.052 0.000 2.437 135 N HA 0.196 4.936 4.740 -0.000 0.000 0.259 135 N C -0.734 174.750 175.510 -0.043 0.000 0.983 135 N CA -0.360 52.678 53.050 -0.021 0.000 0.937 135 N CB 1.897 40.340 38.487 -0.073 0.000 1.122 135 N HN 0.075 nan 8.380 nan 0.000 0.499 136 V N 4.018 123.943 119.914 0.019 0.000 2.439 136 V HA 0.436 4.556 4.120 -0.000 0.000 0.282 136 V C 0.465 176.586 176.094 0.045 0.000 1.039 136 V CA -0.545 61.755 62.300 0.001 0.000 0.913 136 V CB 1.250 33.074 31.823 0.003 0.000 0.983 136 V HN 0.469 nan 8.190 nan 0.000 0.460 137 I N 6.121 126.682 120.570 -0.016 0.000 2.382 137 I HA 0.458 4.628 4.170 -0.000 0.000 0.286 137 I C -0.505 175.622 176.117 0.017 0.000 1.002 137 I CA -0.283 61.020 61.300 0.004 0.000 1.135 137 I CB 1.540 39.471 38.000 -0.115 0.000 1.288 137 I HN 0.426 nan 8.210 nan 0.000 0.448 138 I N 5.953 126.552 120.570 0.048 0.000 2.321 138 I HA 0.509 4.678 4.170 -0.000 0.000 0.291 138 I C 0.355 176.502 176.117 0.052 0.000 0.998 138 I CA -0.301 61.020 61.300 0.035 0.000 1.227 138 I CB 1.452 39.466 38.000 0.023 0.000 1.368 138 I HN 0.578 nan 8.210 nan 0.000 0.466 139 A N 5.346 128.193 122.820 0.045 0.000 2.304 139 A HA 0.689 5.008 4.320 -0.000 0.000 0.323 139 A C -0.889 176.731 177.584 0.060 0.000 1.195 139 A CA -0.327 51.744 52.037 0.057 0.000 0.826 139 A CB 0.970 20.003 19.000 0.055 0.000 1.184 139 A HN 0.685 nan 8.150 nan 0.000 0.496 140 D N 3.293 123.734 120.400 0.069 0.000 2.548 140 D HA 0.234 4.874 4.640 -0.000 0.000 0.214 140 D C -2.283 174.065 176.300 0.080 0.000 1.345 140 D CA -0.947 53.096 54.000 0.072 0.000 0.945 140 D CB 2.134 42.970 40.800 0.060 0.000 1.499 140 D HN 0.187 nan 8.370 nan 0.000 0.579 141 P HA -0.089 nan 4.420 nan 0.000 0.218 141 P C 0.371 177.727 177.300 0.092 0.000 1.146 141 P CA 0.831 63.985 63.100 0.090 0.000 0.813 141 P CB 0.354 32.121 31.700 0.112 0.000 0.778 142 M N -0.141 119.511 119.600 0.087 0.000 2.326 142 M HA 0.406 4.886 4.480 -0.000 0.000 0.306 142 M C -0.317 176.021 176.300 0.063 0.000 1.054 142 M CA -0.825 54.521 55.300 0.077 0.000 0.922 142 M CB 2.643 35.287 32.600 0.074 0.000 1.632 142 M HN -0.224 nan 8.290 nan 0.000 0.436 143 I N 1.796 122.405 120.570 0.065 0.000 2.448 143 I HA 0.477 4.647 4.170 -0.000 0.000 0.281 143 I C 0.478 176.637 176.117 0.070 0.000 1.027 143 I CA -0.238 61.099 61.300 0.061 0.000 1.111 143 I CB 1.696 39.732 38.000 0.061 0.000 1.236 143 I HN 0.872 nan 8.210 nan 0.000 0.452 144 A N 4.095 126.955 122.820 0.067 0.000 2.453 144 A HA 0.073 4.393 4.320 -0.000 0.000 0.225 144 A C 1.943 179.618 177.584 0.152 0.000 2.127 144 A CA 1.068 53.155 52.037 0.084 0.000 0.864 144 A CB -0.663 18.355 19.000 0.031 0.000 1.440 144 A HN 0.596 nan 8.150 nan 0.000 0.566 145 T N -3.254 111.383 114.554 0.139 0.000 3.055 145 T HA 0.343 4.693 4.350 -0.000 0.000 0.265 145 T C 1.139 175.973 174.700 0.223 0.000 1.111 145 T CA 1.509 63.758 62.100 0.248 0.000 1.118 145 T CB 0.057 69.015 68.868 0.150 0.000 0.909 145 T HN 2.072 nan 8.240 nan 0.000 0.501 146 A N 0.195 123.085 122.820 0.116 0.000 3.172 146 A HA -0.235 4.085 4.320 -0.000 0.000 0.263 146 A C 1.858 179.479 177.584 0.062 0.000 1.215 146 A CA 1.281 53.356 52.037 0.064 0.000 1.065 146 A CB -2.585 16.424 19.000 0.015 0.000 1.148 146 A HN 0.584 nan 8.150 nan 0.000 0.904 147 S N -0.690 115.057 115.700 0.078 0.000 2.368 147 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 147 S C 1.947 176.576 174.600 0.049 0.000 1.030 147 S CA 2.114 60.355 58.200 0.069 0.000 0.999 147 S CB -0.426 62.817 63.200 0.072 0.000 0.844 147 S HN 0.864 nan 8.310 nan 0.000 0.459 148 T N 2.087 116.663 114.554 0.036 0.000 2.674 148 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 148 T C 1.870 176.578 174.700 0.014 0.000 1.039 148 T CA 1.584 63.694 62.100 0.017 0.000 1.150 148 T CB -0.357 68.518 68.868 0.012 0.000 0.864 148 T HN 0.228 nan 8.240 nan 0.000 0.427 149 M N 0.962 120.576 119.600 0.022 0.000 2.108 149 M HA 0.046 4.526 4.480 -0.000 0.000 0.261 149 M C 1.896 178.207 176.300 0.018 0.000 1.066 149 M CA 1.473 56.783 55.300 0.016 0.000 1.107 149 M CB -0.794 31.820 32.600 0.024 0.000 1.356 149 M HN 0.182 nan 8.290 nan 0.000 0.406 150 L N -0.642 120.610 121.223 0.048 0.000 2.093 150 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 150 L C 2.404 179.319 176.870 0.076 0.000 1.085 150 L CA 1.235 56.131 54.840 0.094 0.000 0.755 150 L CB -0.784 41.337 42.059 0.104 0.000 0.904 150 L HN 0.257 nan 8.230 nan 0.000 0.435 151 K N 0.311 120.740 120.400 0.048 0.000 2.057 151 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 151 K C 1.798 178.404 176.600 0.010 0.000 1.049 151 K CA 1.588 57.897 56.287 0.037 0.000 0.931 151 K CB -0.484 32.032 32.500 0.025 0.000 0.714 151 K HN 0.050 nan 8.250 nan 0.000 0.440 152 V N 1.056 120.963 119.914 -0.012 0.000 2.427 152 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 152 V C 2.294 178.358 176.094 -0.050 0.000 1.051 152 V CA 1.599 63.877 62.300 -0.036 0.000 1.048 152 V CB -0.404 31.395 31.823 -0.040 0.000 0.666 152 V HN 0.271 nan 8.190 nan 0.000 0.456 153 L N -0.415 120.766 121.223 -0.070 0.000 2.131 153 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 153 L C 2.549 179.351 176.870 -0.113 0.000 1.092 153 L CA 1.424 56.158 54.840 -0.177 0.000 0.759 153 L CB -0.572 41.261 42.059 -0.377 0.000 0.903 153 L HN 0.399 nan 8.230 nan 0.000 0.435 154 E N 0.113 120.318 120.200 0.008 0.000 2.070 154 E HA -0.275 4.074 4.350 -0.000 0.000 0.197 154 E C 2.068 178.686 176.600 0.030 0.000 1.004 154 E CA 1.777 58.220 56.400 0.070 0.000 0.805 154 E CB 0.001 29.746 29.700 0.076 0.000 0.744 154 E HN 0.570 nan 8.360 nan 0.000 0.451 155 E N -0.061 120.138 120.200 -0.000 0.000 2.076 155 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 155 E C 2.289 178.876 176.600 -0.021 0.000 0.979 155 E CA 0.845 57.239 56.400 -0.011 0.000 0.807 155 E CB 0.092 29.777 29.700 -0.025 0.000 0.761 155 E HN 0.072 nan 8.360 nan 0.000 0.454 156 V N 1.472 121.362 119.914 -0.040 0.000 2.287 156 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 156 V C 2.423 178.499 176.094 -0.029 0.000 1.053 156 V CA 1.422 63.698 62.300 -0.041 0.000 1.027 156 V CB -0.449 31.341 31.823 -0.056 0.000 0.646 156 V HN 0.123 nan 8.190 nan 0.000 0.447 157 V N -0.214 119.680 119.914 -0.034 0.000 2.568 157 V HA -0.299 3.821 4.120 -0.000 0.000 0.253 157 V C 2.354 178.459 176.094 0.018 0.000 1.072 157 V CA 1.976 64.284 62.300 0.014 0.000 1.084 157 V CB -0.864 31.004 31.823 0.075 0.000 0.676 157 V HN 0.570 nan 8.190 nan 0.000 0.469 158 K N 0.536 120.945 120.400 0.015 0.000 2.283 158 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 158 K C 2.053 178.648 176.600 -0.007 0.000 1.048 158 K CA 1.245 57.538 56.287 0.010 0.000 0.948 158 K CB -0.323 32.184 32.500 0.011 0.000 0.742 158 K HN 0.495 nan 8.250 nan 0.000 0.458 159 A N 1.227 124.038 122.820 -0.015 0.000 2.206 159 A HA -0.100 4.220 4.320 -0.000 0.000 0.211 159 A C 0.515 178.082 177.584 -0.029 0.000 1.158 159 A CA 0.336 52.360 52.037 -0.022 0.000 0.761 159 A CB -0.646 18.339 19.000 -0.024 0.000 0.801 159 A HN 0.601 nan 8.150 nan 0.000 0.473 160 N N -0.801 117.877 118.700 -0.035 0.000 2.725 160 N HA -0.120 4.620 4.740 -0.000 0.000 0.251 160 N C -2.364 173.111 175.510 -0.059 0.000 1.031 160 N CA 0.265 53.280 53.050 -0.059 0.000 0.720 160 N CB -0.583 37.871 38.487 -0.054 0.000 0.930 160 N HN 0.346 nan 8.380 nan 0.000 0.543 161 P HA -0.033 nan 4.420 nan 0.000 0.272 161 P C 0.519 177.792 177.300 -0.044 0.000 1.240 161 P CA -0.078 63.001 63.100 -0.036 0.000 0.791 161 P CB 0.799 32.488 31.700 -0.018 0.000 0.978 162 K N 1.041 121.422 120.400 -0.031 0.000 2.032 162 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 162 K C 0.687 177.280 176.600 -0.011 0.000 1.048 162 K CA 1.336 57.607 56.287 -0.027 0.000 0.927 162 K CB 0.160 32.649 32.500 -0.018 0.000 0.712 162 K HN 0.407 nan 8.250 nan 0.000 0.441 163 R N -0.558 119.948 120.500 0.011 0.000 2.739 163 R HA 0.465 4.805 4.340 -0.000 0.000 0.271 163 R C -1.224 175.105 176.300 0.049 0.000 1.010 163 R CA -0.745 55.372 56.100 0.029 0.000 0.897 163 R CB 1.852 32.124 30.300 -0.046 0.000 1.236 163 R HN 0.012 nan 8.270 nan 0.000 0.466 164 I N 2.078 122.685 120.570 0.063 0.000 2.447 164 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 164 I C -1.268 174.857 176.117 0.013 0.000 1.023 164 I CA -0.679 60.669 61.300 0.080 0.000 1.083 164 I CB 1.466 39.535 38.000 0.115 0.000 1.245 164 I HN 0.425 nan 8.210 nan 0.000 0.434 165 Y N 6.013 126.359 120.300 0.077 0.000 2.446 165 Y HA 0.627 5.177 4.550 0.000 0.000 0.338 165 Y C -0.031 175.923 175.900 0.089 0.000 1.055 165 Y CA -0.664 57.506 58.100 0.116 0.000 1.101 165 Y CB 1.995 40.432 38.460 -0.039 0.000 1.221 165 Y HN 0.306 nan 8.280 nan 0.000 0.460 166 I N 2.796 123.554 120.570 0.313 0.000 2.465 166 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 166 I C -1.242 175.026 176.117 0.252 0.000 1.014 166 I CA -0.987 60.437 61.300 0.207 0.000 1.093 166 I CB 1.804 39.892 38.000 0.148 0.000 1.267 166 I HN 0.206 nan 8.210 nan 0.000 0.431 167 V N 5.387 125.400 119.914 0.166 0.000 2.350 167 V HA 0.498 4.618 4.120 -0.000 0.000 0.285 167 V C -0.126 176.045 176.094 0.129 0.000 1.014 167 V CA -0.271 62.121 62.300 0.155 0.000 0.831 167 V CB 1.490 33.362 31.823 0.081 0.000 1.000 167 V HN 0.886 nan 8.190 nan 0.000 0.433 168 S N 5.162 120.950 115.700 0.146 0.000 2.661 168 S HA 0.683 5.153 4.470 -0.000 0.000 0.285 168 S C 0.161 174.826 174.600 0.108 0.000 1.138 168 S CA -0.829 57.438 58.200 0.112 0.000 0.855 168 S CB 2.175 65.438 63.200 0.106 0.000 1.136 168 S HN 0.215 nan 8.310 nan 0.000 0.484 169 I N 0.145 120.767 120.570 0.085 0.000 2.685 169 I HA 0.405 4.575 4.170 -0.000 0.000 0.251 169 I C 0.412 176.574 176.117 0.075 0.000 1.102 169 I CA 0.671 62.013 61.300 0.070 0.000 1.442 169 I CB -0.612 37.412 38.000 0.040 0.000 1.194 169 I HN 0.594 nan 8.210 nan 0.000 0.448 170 I N 0.298 120.915 120.570 0.079 0.000 2.498 170 I HA 0.292 4.461 4.170 -0.000 0.000 0.290 170 I C -0.536 175.627 176.117 0.077 0.000 1.032 170 I CA -0.134 61.212 61.300 0.076 0.000 1.073 170 I CB 2.076 40.124 38.000 0.079 0.000 1.251 170 I HN -0.097 nan 8.210 nan 0.000 0.426 171 S N 2.882 118.625 115.700 0.072 0.000 2.542 171 S HA 0.519 4.989 4.470 -0.000 0.000 0.293 171 S C -0.318 174.323 174.600 0.068 0.000 1.089 171 S CA -0.752 57.489 58.200 0.069 0.000 0.961 171 S CB 2.068 65.305 63.200 0.062 0.000 1.062 171 S HN 0.726 nan 8.310 nan 0.000 0.483 172 S N 1.025 116.772 115.700 0.080 0.000 2.610 172 S HA 0.335 4.805 4.470 -0.000 0.000 0.273 172 S C 0.763 175.416 174.600 0.087 0.000 1.274 172 S CA -0.609 57.648 58.200 0.095 0.000 1.023 172 S CB 0.721 64.003 63.200 0.136 0.000 0.962 172 S HN 0.739 nan 8.310 nan 0.000 0.523 173 E N 0.216 120.468 120.200 0.087 0.000 2.085 173 E HA -0.192 4.157 4.350 -0.000 0.000 0.194 173 E C 1.450 178.099 176.600 0.082 0.000 0.994 173 E CA 1.583 58.024 56.400 0.068 0.000 0.801 173 E CB -0.331 29.409 29.700 0.066 0.000 0.743 173 E HN 0.843 nan 8.360 nan 0.000 0.453 174 Y N 0.879 121.183 120.300 0.008 0.000 2.128 174 Y HA -0.184 4.366 4.550 -0.001 0.000 0.284 174 Y C 2.287 178.191 175.900 0.006 0.000 1.154 174 Y CA 1.965 60.068 58.100 0.006 0.000 1.149 174 Y CB -0.718 37.748 38.460 0.009 0.000 0.976 174 Y HN -0.015 nan 8.280 nan 0.000 0.505 175 G N -0.653 108.144 108.800 -0.005 0.000 2.408 175 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 175 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 175 G C 1.730 176.569 174.900 -0.102 0.000 1.150 175 G CA 1.229 46.277 45.100 -0.087 0.000 0.776 175 G HN 0.376 nan 8.290 nan 0.000 0.542 176 V N 1.653 121.537 119.914 -0.050 0.000 2.287 176 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 176 V C 2.696 178.736 176.094 -0.089 0.000 1.053 176 V CA 2.061 64.333 62.300 -0.047 0.000 1.027 176 V CB -0.478 31.332 31.823 -0.022 0.000 0.646 176 V HN 0.552 nan 8.190 nan 0.000 0.447 177 N N 0.309 118.941 118.700 -0.114 0.000 2.120 177 N HA -0.237 4.503 4.740 -0.000 0.000 0.188 177 N C 2.015 177.415 175.510 -0.182 0.000 1.024 177 N CA 1.899 54.870 53.050 -0.132 0.000 0.852 177 N CB -0.062 38.356 38.487 -0.116 0.000 1.003 177 N HN 0.499 nan 8.380 nan 0.000 0.424 178 K N 0.490 120.720 120.400 -0.282 0.000 2.026 178 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 178 K C 2.273 178.771 176.600 -0.171 0.000 1.048 178 K CA 1.084 57.195 56.287 -0.293 0.000 0.929 178 K CB -0.026 32.192 32.500 -0.470 0.000 0.713 178 K HN 0.177 nan 8.250 nan 0.000 0.439 179 I N 0.891 121.392 120.570 -0.115 0.000 2.202 179 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 179 I C 2.016 178.107 176.117 -0.043 0.000 1.091 179 I CA 1.109 62.395 61.300 -0.023 0.000 1.368 179 I CB -0.136 37.863 38.000 -0.002 0.000 1.058 179 I HN 0.161 nan 8.210 nan 0.000 0.410 180 L N -0.295 120.875 121.223 -0.089 0.000 2.376 180 L HA -0.089 4.251 4.340 -0.000 0.000 0.219 180 L C 2.413 179.198 176.870 -0.141 0.000 1.133 180 L CA 0.606 55.375 54.840 -0.118 0.000 0.816 180 L CB -0.397 41.596 42.059 -0.111 0.000 0.933 180 L HN 0.171 nan 8.230 nan 0.000 0.449 181 S N -0.387 115.227 115.700 -0.144 0.000 2.406 181 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 181 S C 1.964 176.446 174.600 -0.196 0.000 1.030 181 S CA 0.845 58.956 58.200 -0.147 0.000 0.958 181 S CB 0.131 63.250 63.200 -0.134 0.000 0.811 181 S HN 0.327 nan 8.310 nan 0.000 0.489 182 K N 0.163 120.402 120.400 -0.268 0.000 2.116 182 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 182 K C -0.549 175.649 176.600 -0.669 0.000 1.052 182 K CA 0.885 56.882 56.287 -0.484 0.000 0.952 182 K CB 0.109 32.239 32.500 -0.617 0.000 0.729 182 K HN 0.352 nan 8.250 nan 0.000 0.446 183 Y N 0.027 120.153 120.300 -0.290 0.000 2.787 183 Y HA 0.285 4.835 4.550 -0.000 0.000 0.352 183 Y C -2.201 173.289 175.900 -0.684 0.000 1.027 183 Y CA -2.263 55.458 58.100 -0.631 0.000 1.219 183 Y CB 1.665 39.669 38.460 -0.760 0.000 1.110 183 Y HN 0.114 nan 8.280 nan 0.000 0.614 184 P HA -0.187 nan 4.420 nan 0.000 0.221 184 P C 1.118 178.304 177.300 -0.189 0.000 1.145 184 P CA 1.386 64.370 63.100 -0.194 0.000 0.795 184 P CB -0.090 31.568 31.700 -0.070 0.000 0.775 185 F N -2.494 117.442 119.950 -0.024 0.000 2.780 185 F HA 0.228 4.754 4.527 -0.000 0.000 0.299 185 F C 0.803 176.534 175.800 -0.114 0.000 1.146 185 F CA -0.718 57.239 58.000 -0.071 0.000 1.428 185 F CB -1.318 37.679 39.000 -0.006 0.000 1.115 185 F HN -0.250 nan 8.300 nan 0.000 0.583 186 I N 0.886 121.244 120.570 -0.353 0.000 2.634 186 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 186 I C -0.669 175.367 176.117 -0.135 0.000 1.124 186 I CA -0.363 60.845 61.300 -0.153 0.000 1.417 186 I CB 0.454 38.323 38.000 -0.218 0.000 1.396 186 I HN -0.033 nan 8.210 nan 0.000 0.571 187 Y N 6.432 126.674 120.300 -0.097 0.000 2.518 187 Y HA 0.349 4.899 4.550 -0.000 0.000 0.344 187 Y C 0.036 176.054 175.900 0.197 0.000 0.982 187 Y CA -0.302 57.810 58.100 0.020 0.000 1.234 187 Y CB 0.850 39.165 38.460 -0.240 0.000 1.114 187 Y HN 0.384 nan 8.280 nan 0.000 0.515 188 L N 5.254 126.625 121.223 0.245 0.000 2.255 188 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 188 L C -1.418 175.584 176.870 0.220 0.000 1.046 188 L CA -0.432 54.547 54.840 0.233 0.000 0.816 188 L CB 0.139 42.253 42.059 0.092 0.000 1.197 188 L HN 0.422 nan 8.230 nan 0.000 0.427 189 F N 3.244 123.319 119.950 0.208 0.000 2.420 189 F HA 0.589 5.116 4.527 -0.000 0.000 0.342 189 F C 0.541 176.424 175.800 0.139 0.000 1.113 189 F CA -0.233 57.885 58.000 0.197 0.000 1.059 189 F CB 2.048 41.143 39.000 0.158 0.000 1.128 189 F HN 0.309 nan 8.300 nan 0.000 0.475 190 T N 1.856 116.556 114.554 0.244 0.000 2.853 190 T HA 0.432 4.782 4.350 -0.000 0.000 0.311 190 T C 0.148 174.933 174.700 0.143 0.000 1.307 190 T CA -0.476 61.725 62.100 0.169 0.000 1.019 190 T CB 1.457 70.393 68.868 0.114 0.000 1.264 190 T HN 0.209 nan 8.240 nan 0.000 0.497 191 V N 1.352 121.334 119.914 0.114 0.000 2.685 191 V HA 0.566 4.686 4.120 -0.000 0.000 0.244 191 V C 1.037 177.175 176.094 0.073 0.000 1.054 191 V CA 1.263 63.620 62.300 0.095 0.000 1.076 191 V CB -0.001 31.869 31.823 0.077 0.000 0.725 191 V HN 0.979 nan 8.190 nan 0.000 0.467 192 A N -0.503 122.357 122.820 0.066 0.000 2.539 192 A HA 0.790 5.110 4.320 -0.000 0.000 0.296 192 A C -1.258 176.358 177.584 0.053 0.000 1.073 192 A CA -0.429 51.641 52.037 0.054 0.000 0.700 192 A CB 1.573 20.602 19.000 0.050 0.000 1.296 192 A HN 0.145 nan 8.150 nan 0.000 0.405 193 I N 2.096 122.692 120.570 0.044 0.000 2.411 193 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 193 I C -1.096 175.046 176.117 0.043 0.000 1.012 193 I CA -0.569 60.756 61.300 0.043 0.000 1.119 193 I CB 1.646 39.664 38.000 0.030 0.000 1.261 193 I HN 0.528 nan 8.210 nan 0.000 0.448 194 D N 8.591 129.022 120.400 0.051 0.000 2.264 194 D HA 0.214 4.854 4.640 -0.000 0.000 0.249 194 D C -1.324 175.007 176.300 0.052 0.000 1.070 194 D CA -1.804 52.227 54.000 0.050 0.000 0.912 194 D CB 1.477 42.311 40.800 0.057 0.000 1.193 194 D HN 0.263 nan 8.370 nan 0.000 0.427 195 P HA -0.123 nan 4.420 nan 0.000 0.216 195 P C 0.015 177.344 177.300 0.048 0.000 1.153 195 P CA 1.275 64.401 63.100 0.043 0.000 0.848 195 P CB 0.577 32.296 31.700 0.032 0.000 0.787 196 E N -1.090 119.136 120.200 0.045 0.000 2.445 196 E HA 0.662 5.012 4.350 -0.000 0.000 0.273 196 E C -1.029 175.597 176.600 0.042 0.000 0.961 196 E CA -1.137 55.285 56.400 0.037 0.000 0.807 196 E CB 1.368 31.080 29.700 0.021 0.000 1.362 196 E HN -0.109 nan 8.360 nan 0.000 0.453 197 L N 1.349 122.586 121.223 0.022 0.000 2.354 197 L HA 0.477 4.817 4.340 -0.000 0.000 0.264 197 L C -0.512 176.373 176.870 0.025 0.000 1.008 197 L CA -1.245 53.614 54.840 0.031 0.000 0.819 197 L CB 1.793 43.850 42.059 -0.002 0.000 1.339 197 L HN 0.683 nan 8.230 nan 0.000 0.420 198 N N 0.159 118.896 118.700 0.062 0.000 2.491 198 N HA 0.204 4.944 4.740 -0.000 0.000 0.279 198 N C 0.227 175.766 175.510 0.048 0.000 1.236 198 N CA -0.718 52.364 53.050 0.052 0.000 0.982 198 N CB 0.169 38.697 38.487 0.069 0.000 1.194 198 N HN 0.467 nan 8.380 nan 0.000 0.582 199 N N 0.006 118.728 118.700 0.037 0.000 2.091 199 N HA -0.167 4.573 4.740 -0.000 0.000 0.193 199 N C 0.835 176.376 175.510 0.052 0.000 1.021 199 N CA 1.520 54.588 53.050 0.029 0.000 0.862 199 N CB -0.131 38.370 38.487 0.024 0.000 1.018 199 N HN 0.522 nan 8.380 nan 0.000 0.429 200 K N -0.711 119.754 120.400 0.109 0.000 2.365 200 K HA 0.110 4.429 4.320 -0.000 0.000 0.199 200 K C 1.230 177.879 176.600 0.082 0.000 1.045 200 K CA 0.912 57.288 56.287 0.149 0.000 0.962 200 K CB -0.259 32.433 32.500 0.320 0.000 0.759 200 K HN 0.415 nan 8.250 nan 0.000 0.469 201 G N 0.406 109.250 108.800 0.072 0.000 2.163 201 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.213 201 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.213 201 G C -0.343 174.525 174.900 -0.052 0.000 0.991 201 G CA -0.404 44.686 45.100 -0.017 0.000 0.653 201 G HN 0.193 nan 8.290 nan 0.000 0.518 202 Y N 0.331 120.638 120.300 0.010 0.000 2.304 202 Y HA 0.590 5.140 4.550 -0.001 0.000 0.327 202 Y C 1.509 177.420 175.900 0.018 0.000 1.209 202 Y CA -0.438 57.671 58.100 0.015 0.000 1.299 202 Y CB 0.647 39.111 38.460 0.006 0.000 1.249 202 Y HN 0.131 nan 8.280 nan 0.000 0.519 203 I N 4.404 125.082 120.570 0.180 0.000 2.474 203 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 203 I C -0.634 175.555 176.117 0.119 0.000 1.048 203 I CA -0.133 61.240 61.300 0.122 0.000 1.383 203 I CB 0.463 38.523 38.000 0.101 0.000 1.412 203 I HN 0.295 nan 8.210 nan 0.000 0.531 204 L N 8.066 129.338 121.223 0.083 0.000 2.341 204 L HA 0.397 4.737 4.340 -0.000 0.000 0.278 204 L C -1.584 175.314 176.870 0.048 0.000 1.005 204 L CA -1.453 53.422 54.840 0.058 0.000 0.818 204 L CB 1.987 44.071 42.059 0.041 0.000 1.259 204 L HN 0.391 nan 8.230 nan 0.000 0.418 205 P HA -0.040 nan 4.420 nan 0.000 0.229 205 P C 0.948 178.277 177.300 0.048 0.000 1.160 205 P CA 1.006 64.126 63.100 0.034 0.000 0.777 205 P CB 0.560 32.275 31.700 0.025 0.000 0.814 206 G N 1.714 110.553 108.800 0.065 0.000 2.602 206 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.306 206 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.306 206 G C 0.267 175.219 174.900 0.088 0.000 1.301 206 G CA 1.022 46.174 45.100 0.087 0.000 0.974 206 G HN 0.481 nan 8.290 nan 0.000 0.547 207 L N -2.709 118.581 121.223 0.112 0.000 3.826 207 L HA 0.687 5.027 4.340 -0.000 0.000 0.362 207 L C 1.034 177.955 176.870 0.085 0.000 1.235 207 L CA 0.932 55.841 54.840 0.116 0.000 1.207 207 L CB 0.108 42.287 42.059 0.200 0.000 1.518 207 L HN 2.733 nan 8.230 nan 0.000 0.628 208 G N 0.240 109.109 108.800 0.116 0.000 2.587 208 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.212 208 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.212 208 G C -1.254 173.788 174.900 0.237 0.000 1.327 208 G CA -0.032 45.149 45.100 0.135 0.000 0.898 208 G HN 0.442 nan 8.290 nan 0.000 0.551 209 D N 1.455 121.996 120.400 0.234 0.000 2.352 209 D HA 0.527 5.167 4.640 -0.000 0.000 0.245 209 D C 1.578 177.883 176.300 0.007 0.000 1.224 209 D CA 0.776 54.870 54.000 0.157 0.000 0.879 209 D CB 0.897 41.803 40.800 0.177 0.000 1.057 209 D HN 0.953 nan 8.370 nan 0.000 0.491 210 A N 3.797 126.636 122.820 0.032 0.000 1.948 210 A HA -0.129 4.190 4.320 -0.000 0.000 0.220 210 A C 2.040 179.605 177.584 -0.031 0.000 1.177 210 A CA 1.895 53.947 52.037 0.025 0.000 0.636 210 A CB -0.685 18.414 19.000 0.165 0.000 0.815 210 A HN 0.647 nan 8.150 nan 0.000 0.449 211 G N -0.605 108.220 108.800 0.041 0.000 2.418 211 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.217 211 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.217 211 G C 1.302 176.230 174.900 0.048 0.000 1.158 211 G CA 1.374 46.543 45.100 0.114 0.000 0.771 211 G HN 0.568 nan 8.290 nan 0.000 0.545 212 D N -0.299 120.086 120.400 -0.026 0.000 2.149 212 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 212 D C 2.624 178.804 176.300 -0.200 0.000 0.972 212 D CA 0.475 54.439 54.000 -0.060 0.000 0.835 212 D CB 0.076 40.852 40.800 -0.041 0.000 0.966 212 D HN -0.018 nan 8.370 nan 0.000 0.476 213 R N 0.189 120.447 120.500 -0.403 0.000 2.120 213 R HA 0.035 4.375 4.340 -0.000 0.000 0.234 213 R C 1.988 177.825 176.300 -0.771 0.000 1.123 213 R CA 1.148 56.764 56.100 -0.806 0.000 0.975 213 R CB -0.790 28.522 30.300 -1.646 0.000 0.866 213 R HN 0.252 nan 8.270 nan 0.000 0.446 214 A N -0.781 121.698 122.820 -0.568 0.000 1.943 214 A HA 0.113 4.433 4.320 -0.000 0.000 0.213 214 A C 1.232 178.394 177.584 -0.703 0.000 1.181 214 A CA 0.511 52.227 52.037 -0.535 0.000 0.653 214 A CB 0.042 18.631 19.000 -0.686 0.000 0.833 214 A HN 0.252 nan 8.150 nan 0.000 0.451 215 F N -0.721 119.224 119.950 -0.008 0.000 2.729 215 F HA 0.359 4.885 4.527 -0.001 0.000 0.315 215 F C 1.343 177.135 175.800 -0.014 0.000 1.102 215 F CA -0.255 57.747 58.000 0.004 0.000 1.204 215 F CB 0.466 39.475 39.000 0.015 0.000 1.052 215 F HN 0.243 nan 8.300 nan 0.000 0.551 216 G N 0.000 108.838 108.800 0.064 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G CA 0.000 45.120 45.100 0.033 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925