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 3g91_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVLKIISWNV NGLRAVHRKG FLKWFMEEKP DILCLQEIKA APEQLPRKLR DATA SEQUENCE HVEGYRSFFT PAERKGYSGV AMYTKVPPSS LREGFGVERF DTEGRIQIAD DATA SEQUENCE FDDFLLYNIY FPNGAMSEER LKYKLEFYDA FLEDVNRERD SGRNVIICGD DATA SEQUENCE FNTAHREIDL ARPKENSNVS GFLPVERAWI DKFIENGYVD TFRMFNSDPG DATA SEQUENCE QYTWWSYRTR ARERNVGWRL DYFFVNEEFK GKVKRSWILS DVMGSDHCPI DATA SEQUENCE GLEIELLEHH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 V N -0.772 119.152 119.914 0.016 0.000 3.102 3 V HA 0.921 4.881 4.120 -0.268 0.000 0.312 3 V C -0.741 175.378 176.094 0.042 0.000 1.135 3 V CA -1.037 61.277 62.300 0.022 0.000 1.022 3 V CB 1.807 33.629 31.823 -0.002 0.000 1.056 3 V HN 0.931 nan 8.190 nan 0.000 0.436 4 L N 1.921 123.179 121.223 0.058 0.000 2.329 4 L HA 0.627 4.807 4.340 -0.268 0.000 0.279 4 L C -0.181 176.732 176.870 0.071 0.000 1.014 4 L CA -0.641 54.245 54.840 0.076 0.000 0.814 4 L CB 1.964 44.092 42.059 0.114 0.000 1.257 4 L HN 0.815 nan 8.230 nan 0.000 0.424 5 K N 4.023 124.484 120.400 0.101 0.000 2.234 5 K HA 0.587 4.747 4.320 -0.268 0.000 0.277 5 K C -1.104 175.581 176.600 0.142 0.000 1.038 5 K CA -0.313 56.060 56.287 0.144 0.000 0.888 5 K CB 0.737 33.356 32.500 0.198 0.000 1.091 5 K HN 0.477 nan 8.250 nan 0.000 0.467 6 I N 5.891 126.512 120.570 0.084 0.000 2.404 6 I HA 0.379 4.388 4.170 -0.268 0.000 0.293 6 I C -0.400 175.839 176.117 0.204 0.000 0.992 6 I CA -1.001 60.404 61.300 0.175 0.000 1.149 6 I CB 1.615 39.739 38.000 0.206 0.000 1.315 6 I HN 0.521 nan 8.210 nan 0.000 0.446 7 I N 4.047 124.809 120.570 0.320 0.000 2.569 7 I HA 0.355 4.365 4.170 -0.268 0.000 0.296 7 I C -0.144 176.197 176.117 0.373 0.000 1.028 7 I CA -0.311 61.181 61.300 0.320 0.000 1.082 7 I CB 2.240 40.418 38.000 0.297 0.000 1.264 7 I HN 0.480 nan 8.210 nan 0.000 0.429 8 S N 4.740 120.617 115.700 0.294 0.000 2.500 8 S HA 0.671 4.980 4.470 -0.268 0.000 0.301 8 S C -2.031 172.707 174.600 0.230 0.000 1.092 8 S CA -0.355 57.942 58.200 0.161 0.000 1.030 8 S CB 1.110 64.237 63.200 -0.122 0.000 1.031 8 S HN 0.510 nan 8.310 nan 0.000 0.483 9 W N 5.551 126.841 121.300 -0.018 0.000 3.326 9 W HA 0.383 4.901 4.660 -0.236 0.000 0.333 9 W C -1.391 175.043 176.519 -0.142 0.000 1.108 9 W CA -1.115 56.191 57.345 -0.066 0.000 1.245 9 W CB 1.023 30.435 29.460 -0.080 0.000 1.331 9 W HN 0.671 nan 8.180 nan 0.000 0.464 10 N N 3.997 122.687 118.700 -0.016 0.000 2.402 10 N HA 0.140 4.719 4.740 -0.268 0.000 0.252 10 N C 0.597 175.777 175.510 -0.550 0.000 1.118 10 N CA 0.184 52.985 53.050 -0.414 0.000 0.945 10 N CB 1.348 39.346 38.487 -0.815 0.000 1.147 10 N HN 0.371 nan 8.380 nan 0.000 0.495 11 V N 1.198 120.682 119.914 -0.717 0.000 3.649 11 V HA 0.160 4.119 4.120 -0.268 0.000 0.275 11 V C 0.802 176.578 176.094 -0.531 0.000 1.281 11 V CA 0.085 61.828 62.300 -0.927 0.000 1.143 11 V CB -1.275 29.952 31.823 -0.994 0.000 0.892 11 V HN 0.792 nan 8.190 nan 0.000 0.441 12 N N 1.504 119.981 118.700 -0.373 0.000 2.725 12 N HA -0.056 4.523 4.740 -0.268 0.000 0.251 12 N C 0.296 175.659 175.510 -0.246 0.000 1.031 12 N CA 1.479 54.385 53.050 -0.241 0.000 0.720 12 N CB -1.382 37.021 38.487 -0.140 0.000 0.930 12 N HN 1.996 nan 8.380 nan 0.000 0.543 13 G N -0.697 107.933 108.800 -0.283 0.000 3.434 13 G HA2 -0.078 3.721 3.960 -0.268 0.000 0.686 13 G HA3 -0.078 3.721 3.960 -0.268 0.000 0.686 13 G C 0.403 175.137 174.900 -0.277 0.000 1.099 13 G CA -0.126 44.836 45.100 -0.231 0.000 0.931 13 G HN 0.567 nan 8.290 nan 0.000 0.520 14 L N 2.567 123.627 121.223 -0.271 0.000 2.093 14 L HA 0.159 4.338 4.340 -0.268 0.000 0.208 14 L C 2.799 179.531 176.870 -0.229 0.000 1.085 14 L CA 2.272 56.913 54.840 -0.332 0.000 0.755 14 L CB -0.354 41.542 42.059 -0.272 0.000 0.904 14 L HN 0.691 nan 8.230 nan 0.000 0.435 15 R N -0.737 119.682 120.500 -0.136 0.000 2.092 15 R HA -0.053 4.126 4.340 -0.268 0.000 0.231 15 R C 2.205 178.497 176.300 -0.013 0.000 1.119 15 R CA 1.114 57.195 56.100 -0.032 0.000 0.970 15 R CB -0.583 29.700 30.300 -0.028 0.000 0.864 15 R HN 0.480 nan 8.270 nan 0.000 0.440 16 A N 0.672 123.445 122.820 -0.079 0.000 1.902 16 A HA -0.117 4.042 4.320 -0.268 0.000 0.217 16 A C 2.259 179.797 177.584 -0.077 0.000 1.181 16 A CA 1.332 53.324 52.037 -0.076 0.000 0.623 16 A CB -0.606 18.331 19.000 -0.106 0.000 0.818 16 A HN 0.190 nan 8.150 nan 0.000 0.443 17 V N -0.594 119.232 119.914 -0.147 0.000 2.667 17 V HA -0.175 3.784 4.120 -0.268 0.000 0.252 17 V C 2.365 178.502 176.094 0.073 0.000 1.065 17 V CA 2.566 64.793 62.300 -0.122 0.000 1.083 17 V CB -0.788 30.803 31.823 -0.386 0.000 0.692 17 V HN 0.819 nan 8.190 nan 0.000 0.468 18 H N 1.127 120.167 119.070 -0.050 0.000 2.352 18 H HA -0.127 4.268 4.556 -0.267 0.000 0.299 18 H C 2.336 177.724 175.328 0.099 0.000 1.097 18 H CA 2.216 58.317 56.048 0.088 0.000 1.311 18 H CB -0.117 29.661 29.762 0.027 0.000 1.377 18 H HN 0.377 nan 8.280 nan 0.000 0.504 19 R N 0.030 120.500 120.500 -0.049 0.000 2.189 19 R HA 0.011 4.190 4.340 -0.268 0.000 0.223 19 R C 0.932 177.213 176.300 -0.031 0.000 1.092 19 R CA 0.955 56.993 56.100 -0.102 0.000 0.989 19 R CB 0.170 30.440 30.300 -0.049 0.000 0.876 19 R HN 0.255 nan 8.270 nan 0.000 0.457 20 K N 0.054 120.469 120.400 0.026 0.000 2.675 20 K HA 0.151 4.311 4.320 -0.268 0.000 0.213 20 K C 0.276 176.958 176.600 0.136 0.000 1.074 20 K CA 0.372 56.698 56.287 0.065 0.000 1.172 20 K CB 1.270 33.801 32.500 0.052 0.000 0.927 20 K HN 0.314 nan 8.250 nan 0.000 0.471 21 G N 1.446 110.336 108.800 0.149 0.000 2.136 21 G HA2 -0.329 3.470 3.960 -0.268 0.000 0.242 21 G HA3 -0.329 3.470 3.960 -0.268 0.000 0.242 21 G C 0.518 175.619 174.900 0.336 0.000 0.989 21 G CA 0.159 45.380 45.100 0.201 0.000 0.682 21 G HN 0.473 nan 8.290 nan 0.000 0.522 22 F N 0.685 120.788 119.950 0.255 0.000 2.091 22 F HA -0.055 4.325 4.527 -0.244 0.000 0.299 22 F C 2.398 178.478 175.800 0.466 0.000 1.103 22 F CA 2.447 60.672 58.000 0.375 0.000 1.228 22 F CB -0.244 38.900 39.000 0.240 0.000 0.984 22 F HN 0.232 nan 8.300 nan 0.000 0.477 23 L N -0.080 121.332 121.223 0.315 0.000 2.093 23 L HA -0.196 3.983 4.340 -0.268 0.000 0.208 23 L C 2.441 179.354 176.870 0.072 0.000 1.085 23 L CA 1.404 56.328 54.840 0.140 0.000 0.755 23 L CB -0.652 41.566 42.059 0.266 0.000 0.904 23 L HN 0.100 nan 8.230 nan 0.000 0.435 24 K N -0.837 119.642 120.400 0.132 0.000 2.057 24 K HA -0.238 3.921 4.320 -0.268 0.000 0.207 24 K C 1.905 178.560 176.600 0.092 0.000 1.049 24 K CA 1.817 58.160 56.287 0.093 0.000 0.931 24 K CB -0.330 32.237 32.500 0.112 0.000 0.714 24 K HN 0.297 nan 8.250 nan 0.000 0.440 25 W N 1.263 122.571 121.300 0.014 0.000 2.355 25 W HA -0.213 4.284 4.660 -0.271 0.000 0.309 25 W C 1.735 178.261 176.519 0.011 0.000 1.206 25 W CA 1.266 58.619 57.345 0.014 0.000 1.284 25 W CB -0.582 28.911 29.460 0.056 0.000 1.145 25 W HN 0.032 nan 8.180 nan 0.000 0.502 26 F N 0.680 120.325 119.950 -0.508 0.000 2.126 26 F HA -0.334 4.048 4.527 -0.241 0.000 0.299 26 F C 2.331 177.780 175.800 -0.585 0.000 1.096 26 F CA 1.686 59.174 58.000 -0.853 0.000 1.255 26 F CB -0.288 38.242 39.000 -0.784 0.000 0.997 26 F HN 0.051 nan 8.300 nan 0.000 0.479 27 M N 0.853 120.268 119.600 -0.308 0.000 2.229 27 M HA -0.173 4.146 4.480 -0.268 0.000 0.264 27 M C 1.938 178.105 176.300 -0.222 0.000 1.063 27 M CA 1.788 56.923 55.300 -0.276 0.000 1.114 27 M CB -0.645 31.854 32.600 -0.168 0.000 1.387 27 M HN 0.257 nan 8.290 nan 0.000 0.420 28 E N -0.754 119.303 120.200 -0.237 0.000 2.112 28 E HA -0.215 3.975 4.350 -0.268 0.000 0.190 28 E C 1.776 178.232 176.600 -0.240 0.000 0.979 28 E CA 1.160 57.446 56.400 -0.191 0.000 0.814 28 E CB -0.038 29.587 29.700 -0.125 0.000 0.762 28 E HN 0.557 nan 8.360 nan 0.000 0.460 29 E N 1.115 121.044 120.200 -0.451 0.000 2.158 29 E HA -0.077 4.112 4.350 -0.268 0.000 0.191 29 E C -0.206 176.290 176.600 -0.173 0.000 0.982 29 E CA 0.617 56.795 56.400 -0.369 0.000 0.823 29 E CB 0.055 29.295 29.700 -0.767 0.000 0.766 29 E HN 0.108 nan 8.360 nan 0.000 0.468 30 K N 0.672 120.972 120.400 -0.167 0.000 3.257 30 K HA -0.151 4.008 4.320 -0.268 0.000 0.270 30 K C -2.371 174.290 176.600 0.101 0.000 0.984 30 K CA 0.540 56.817 56.287 -0.016 0.000 0.739 30 K CB -1.496 30.984 32.500 -0.033 0.000 1.351 30 K HN 0.335 nan 8.250 nan 0.000 0.463 31 P HA 0.010 nan 4.420 nan 0.000 0.272 31 P C 0.224 177.733 177.300 0.348 0.000 1.223 31 P CA -0.059 63.193 63.100 0.253 0.000 0.784 31 P CB 0.637 32.503 31.700 0.278 0.000 0.923 32 D N 0.863 121.411 120.400 0.246 0.000 2.149 32 D HA 0.034 4.514 4.640 -0.268 0.000 0.201 32 D C 0.698 177.187 176.300 0.316 0.000 0.972 32 D CA 1.462 55.589 54.000 0.212 0.000 0.835 32 D CB 0.323 41.192 40.800 0.115 0.000 0.966 32 D HN 0.379 nan 8.370 nan 0.000 0.476 33 I N 0.959 121.718 120.570 0.314 0.000 2.569 33 I HA 0.212 4.222 4.170 -0.268 0.000 0.290 33 I C -1.223 175.110 176.117 0.360 0.000 1.088 33 I CA -0.924 60.581 61.300 0.342 0.000 1.047 33 I CB 2.891 41.017 38.000 0.210 0.000 1.237 33 I HN -0.230 nan 8.210 nan 0.000 0.421 34 L N 7.033 128.481 121.223 0.375 0.000 2.319 34 L HA 0.581 4.760 4.340 -0.268 0.000 0.281 34 L C -0.995 176.051 176.870 0.293 0.000 1.005 34 L CA -0.021 54.990 54.840 0.285 0.000 0.828 34 L CB 1.101 43.186 42.059 0.043 0.000 1.227 34 L HN 0.654 nan 8.230 nan 0.000 0.415 35 C N 5.927 125.387 119.300 0.266 0.000 2.303 35 C HA 0.646 4.945 4.460 -0.268 0.000 0.326 35 C C -0.012 175.066 174.990 0.147 0.000 1.285 35 C CA -0.903 58.231 59.018 0.194 0.000 1.675 35 C CB 0.234 28.085 27.740 0.185 0.000 2.289 35 C HN 0.697 nan 8.230 nan 0.000 0.512 36 L N 3.284 124.547 121.223 0.068 0.000 2.342 36 L HA 0.586 4.765 4.340 -0.268 0.000 0.271 36 L C -0.609 176.191 176.870 -0.115 0.000 1.008 36 L CA -0.481 54.348 54.840 -0.018 0.000 0.818 36 L CB 1.730 43.761 42.059 -0.047 0.000 1.296 36 L HN 0.605 nan 8.230 nan 0.000 0.427 37 Q N 0.697 120.365 119.800 -0.221 0.000 2.387 37 Q HA 0.429 4.608 4.340 -0.268 0.000 0.273 37 Q C -1.039 174.644 176.000 -0.529 0.000 1.089 37 Q CA -0.766 54.818 55.803 -0.365 0.000 0.824 37 Q CB 1.899 30.398 28.738 -0.399 0.000 1.367 37 Q HN 0.437 nan 8.270 nan 0.000 0.443 38 E N 1.264 121.075 120.200 -0.648 0.000 2.298 38 E HA -0.200 3.990 4.350 -0.268 0.000 0.235 38 E C 0.189 176.564 176.600 -0.375 0.000 1.167 38 E CA -0.185 55.856 56.400 -0.598 0.000 0.708 38 E CB -0.639 28.663 29.700 -0.663 0.000 1.236 38 E HN 0.528 nan 8.360 nan 0.000 0.386 39 I N 0.321 120.728 120.570 -0.271 0.000 2.252 39 I HA -0.181 3.828 4.170 -0.268 0.000 0.245 39 I C 1.561 177.579 176.117 -0.164 0.000 1.102 39 I CA 1.637 62.828 61.300 -0.182 0.000 1.385 39 I CB -0.671 37.297 38.000 -0.053 0.000 1.064 39 I HN 0.369 nan 8.210 nan 0.000 0.414 40 K N 0.098 120.408 120.400 -0.149 0.000 3.160 40 K HA -0.175 3.984 4.320 -0.268 0.000 0.280 40 K C 0.113 176.664 176.600 -0.081 0.000 1.154 40 K CA 0.573 56.797 56.287 -0.105 0.000 0.822 40 K CB -1.861 30.575 32.500 -0.106 0.000 1.239 40 K HN 0.461 nan 8.250 nan 0.000 0.489 41 A N -0.109 122.658 122.820 -0.087 0.000 2.515 41 A HA 0.771 4.930 4.320 -0.268 0.000 0.298 41 A C -0.673 176.848 177.584 -0.105 0.000 1.059 41 A CA -0.171 51.808 52.037 -0.097 0.000 0.698 41 A CB 1.521 20.444 19.000 -0.129 0.000 1.289 41 A HN 0.381 nan 8.150 nan 0.000 0.404 42 A N 2.557 125.318 122.820 -0.100 0.000 2.522 42 A HA 0.519 4.678 4.320 -0.268 0.000 0.256 42 A C -1.628 175.844 177.584 -0.188 0.000 1.086 42 A CA -0.792 51.181 52.037 -0.107 0.000 0.763 42 A CB -0.412 18.539 19.000 -0.082 0.000 1.024 42 A HN 0.509 nan 8.150 nan 0.000 0.502 43 P HA -0.197 nan 4.420 nan 0.000 0.216 43 P C 1.196 178.285 177.300 -0.352 0.000 1.150 43 P CA 1.506 64.333 63.100 -0.455 0.000 0.837 43 P CB 0.212 31.683 31.700 -0.381 0.000 0.786 44 E N -0.454 119.625 120.200 -0.201 0.000 2.511 44 E HA -0.118 4.071 4.350 -0.268 0.000 0.196 44 E C 0.934 177.456 176.600 -0.131 0.000 1.066 44 E CA 0.781 57.092 56.400 -0.147 0.000 0.871 44 E CB -0.564 29.084 29.700 -0.087 0.000 0.863 44 E HN 0.363 nan 8.360 nan 0.000 0.520 45 Q N 0.714 120.425 119.800 -0.150 0.000 2.198 45 Q HA 0.305 4.484 4.340 -0.268 0.000 0.209 45 Q C 0.267 176.185 176.000 -0.138 0.000 0.848 45 Q CA -0.136 55.598 55.803 -0.115 0.000 0.974 45 Q CB 0.807 29.492 28.738 -0.088 0.000 1.115 45 Q HN 0.300 nan 8.270 nan 0.000 0.494 46 L N 2.262 123.359 121.223 -0.209 0.000 2.371 46 L HA 0.275 4.455 4.340 -0.268 0.000 0.272 46 L C -2.080 174.695 176.870 -0.158 0.000 1.124 46 L CA -1.872 52.836 54.840 -0.219 0.000 0.816 46 L CB 0.100 41.946 42.059 -0.355 0.000 1.129 46 L HN -0.165 nan 8.230 nan 0.000 0.448 47 P HA -0.011 nan 4.420 nan 0.000 0.267 47 P C 0.075 177.334 177.300 -0.068 0.000 1.200 47 P CA -0.189 62.876 63.100 -0.060 0.000 0.772 47 P CB 0.411 32.102 31.700 -0.014 0.000 0.855 48 R N 4.019 124.511 120.500 -0.013 0.000 2.189 48 R HA -0.125 4.055 4.340 -0.268 0.000 0.223 48 R C 1.361 177.696 176.300 0.058 0.000 1.092 48 R CA 1.305 57.418 56.100 0.021 0.000 0.989 48 R CB -0.559 29.784 30.300 0.072 0.000 0.876 48 R HN 0.443 nan 8.270 nan 0.000 0.457 49 K N 0.385 120.819 120.400 0.055 0.000 2.432 49 K HA -0.016 4.143 4.320 -0.268 0.000 0.196 49 K C 1.131 177.778 176.600 0.079 0.000 1.038 49 K CA 0.626 56.968 56.287 0.092 0.000 0.986 49 K CB 0.168 32.739 32.500 0.117 0.000 0.782 49 K HN 0.128 nan 8.250 nan 0.000 0.485 50 L N 0.845 122.055 121.223 -0.021 0.000 2.316 50 L HA 0.187 4.366 4.340 -0.268 0.000 0.207 50 L C 2.486 179.466 176.870 0.184 0.000 1.070 50 L CA 0.954 55.816 54.840 0.037 0.000 0.820 50 L CB -0.582 41.404 42.059 -0.121 0.000 0.992 50 L HN 0.094 nan 8.230 nan 0.000 0.466 51 R N -0.431 120.045 120.500 -0.040 0.000 2.096 51 R HA -0.060 4.119 4.340 -0.268 0.000 0.235 51 R C -0.057 176.110 176.300 -0.222 0.000 1.127 51 R CA 1.332 57.285 56.100 -0.245 0.000 0.968 51 R CB -0.076 29.938 30.300 -0.476 0.000 0.861 51 R HN 0.290 nan 8.270 nan 0.000 0.440 52 H N -1.083 118.128 119.070 0.235 0.000 2.689 52 H HA 0.381 4.780 4.556 -0.262 0.000 0.346 52 H C -1.304 174.179 175.328 0.259 0.000 1.037 52 H CA -0.895 55.296 56.048 0.239 0.000 1.234 52 H CB 1.761 31.603 29.762 0.133 0.000 1.572 52 H HN -0.159 nan 8.280 nan 0.000 0.524 53 V N 2.487 122.663 119.914 0.437 0.000 2.495 53 V HA 0.060 4.019 4.120 -0.268 0.000 0.298 53 V C 0.422 176.692 176.094 0.293 0.000 1.031 53 V CA -0.973 61.508 62.300 0.303 0.000 0.871 53 V CB 2.026 33.981 31.823 0.219 0.000 0.988 53 V HN 0.675 nan 8.190 nan 0.000 0.432 54 E N 3.528 123.834 120.200 0.177 0.000 2.529 54 E HA 0.303 4.492 4.350 -0.268 0.000 0.259 54 E C 1.202 177.876 176.600 0.123 0.000 0.966 54 E CA 1.495 57.968 56.400 0.122 0.000 0.937 54 E CB 0.238 29.973 29.700 0.057 0.000 0.923 54 E HN 1.105 nan 8.360 nan 0.000 0.468 55 G N 2.917 111.745 108.800 0.047 0.000 2.199 55 G HA2 -0.288 3.512 3.960 -0.268 0.000 0.254 55 G HA3 -0.288 3.512 3.960 -0.268 0.000 0.254 55 G C -0.348 174.401 174.900 -0.251 0.000 0.982 55 G CA 0.383 45.410 45.100 -0.122 0.000 0.632 55 G HN 0.478 nan 8.290 nan 0.000 0.529 56 Y N 0.167 120.538 120.300 0.119 0.000 2.499 56 Y HA 0.770 5.164 4.550 -0.259 0.000 0.347 56 Y C 0.566 176.582 175.900 0.194 0.000 0.987 56 Y CA -1.268 56.960 58.100 0.213 0.000 1.044 56 Y CB 1.225 39.907 38.460 0.369 0.000 1.245 56 Y HN -0.040 nan 8.280 nan 0.000 0.461 57 R N 1.453 122.150 120.500 0.328 0.000 2.349 57 R HA 0.473 4.653 4.340 -0.268 0.000 0.299 57 R C -0.587 175.703 176.300 -0.016 0.000 1.027 57 R CA -0.515 55.660 56.100 0.125 0.000 0.958 57 R CB 1.262 31.640 30.300 0.129 0.000 1.047 57 R HN 0.805 nan 8.270 nan 0.000 0.468 58 S N 1.804 117.313 115.700 -0.318 0.000 2.532 58 S HA 0.779 5.089 4.470 -0.268 0.000 0.301 58 S C -0.674 173.355 174.600 -0.951 0.000 1.083 58 S CA -0.753 57.109 58.200 -0.564 0.000 1.025 58 S CB 1.272 64.160 63.200 -0.520 0.000 1.056 58 S HN 0.371 nan 8.310 nan 0.000 0.494 59 F N 0.884 120.559 119.950 -0.457 0.000 2.557 59 F HA 0.601 4.957 4.527 -0.284 0.000 0.316 59 F C -0.989 174.464 175.800 -0.579 0.000 1.141 59 F CA -0.876 56.943 58.000 -0.303 0.000 0.922 59 F CB 1.504 40.410 39.000 -0.157 0.000 1.194 59 F HN 0.533 nan 8.300 nan 0.000 0.443 60 F N 0.876 120.833 119.950 0.012 0.000 2.495 60 F HA 0.587 4.940 4.527 -0.290 0.000 0.327 60 F C 0.129 175.921 175.800 -0.013 0.000 1.103 60 F CA -0.741 57.231 58.000 -0.047 0.000 0.949 60 F CB 2.400 41.339 39.000 -0.101 0.000 1.142 60 F HN 0.233 nan 8.300 nan 0.000 0.457 61 T N 4.701 119.316 114.554 0.101 0.000 3.150 61 T HA 0.296 4.485 4.350 -0.268 0.000 0.383 61 T C -2.733 171.989 174.700 0.036 0.000 1.313 61 T CA -1.292 60.837 62.100 0.049 0.000 1.235 61 T CB 0.748 69.612 68.868 -0.006 0.000 1.088 61 T HN 0.195 nan 8.240 nan 0.000 0.556 62 P HA 0.552 nan 4.420 nan 0.000 0.278 62 P C -0.439 176.871 177.300 0.018 0.000 1.258 62 P CA -0.566 62.548 63.100 0.023 0.000 0.811 62 P CB 0.910 32.619 31.700 0.016 0.000 1.063 63 A N 1.413 124.247 122.820 0.024 0.000 2.313 63 A HA 0.121 4.280 4.320 -0.268 0.000 0.261 63 A C 1.439 179.056 177.584 0.054 0.000 1.090 63 A CA -0.203 51.871 52.037 0.062 0.000 0.807 63 A CB -0.329 18.757 19.000 0.144 0.000 1.055 63 A HN 0.611 nan 8.150 nan 0.000 0.492 64 E N -0.063 120.169 120.200 0.054 0.000 2.106 64 E HA -0.134 4.055 4.350 -0.268 0.000 0.192 64 E C 0.909 177.524 176.600 0.024 0.000 0.984 64 E CA 0.728 57.144 56.400 0.026 0.000 0.806 64 E CB 0.000 29.707 29.700 0.011 0.000 0.750 64 E HN 0.584 nan 8.360 nan 0.000 0.458 65 R N 2.158 122.687 120.500 0.049 0.000 2.401 65 R HA 0.022 4.201 4.340 -0.268 0.000 0.299 65 R C -0.786 175.550 176.300 0.061 0.000 1.064 65 R CA -0.265 55.847 56.100 0.021 0.000 1.000 65 R CB 0.390 30.658 30.300 -0.053 0.000 0.973 65 R HN -0.234 nan 8.270 nan 0.000 0.438 66 K N 2.990 123.399 120.400 0.016 0.000 2.484 66 K HA 0.140 4.299 4.320 -0.268 0.000 0.280 66 K C 0.968 177.592 176.600 0.040 0.000 1.013 66 K CA 0.838 57.133 56.287 0.015 0.000 1.029 66 K CB 0.523 33.017 32.500 -0.009 0.000 0.902 66 K HN 0.858 nan 8.250 nan 0.000 0.481 67 G N 1.252 110.073 108.800 0.036 0.000 2.143 67 G HA2 -0.313 3.486 3.960 -0.268 0.000 0.248 67 G HA3 -0.313 3.486 3.960 -0.268 0.000 0.248 67 G C -0.796 174.160 174.900 0.092 0.000 0.991 67 G CA 0.358 45.478 45.100 0.034 0.000 0.689 67 G HN 0.611 nan 8.290 nan 0.000 0.522 68 Y N 0.322 120.594 120.300 -0.048 0.000 2.442 68 Y HA 0.595 5.013 4.550 -0.220 0.000 0.344 68 Y C 0.663 176.546 175.900 -0.028 0.000 0.976 68 Y CA 0.324 58.402 58.100 -0.037 0.000 1.040 68 Y CB 1.776 40.216 38.460 -0.033 0.000 1.228 68 Y HN 1.132 nan 8.280 nan 0.000 0.451 69 S N 3.173 118.543 115.700 -0.550 0.000 3.469 69 S HA 0.028 4.337 4.470 -0.268 0.000 0.628 69 S C 0.055 174.499 174.600 -0.259 0.000 2.687 69 S CA 2.123 60.036 58.200 -0.478 0.000 3.829 69 S CB -1.801 60.994 63.200 -0.675 0.000 0.258 69 S HN 2.789 nan 8.310 nan 0.000 1.222 70 G N -0.856 107.851 108.800 -0.156 0.000 2.895 70 G HA2 0.393 4.193 3.960 -0.268 0.000 0.686 70 G HA3 0.393 4.193 3.960 -0.268 0.000 0.686 70 G C -0.328 174.498 174.900 -0.124 0.000 1.108 70 G CA -0.037 45.005 45.100 -0.096 0.000 0.761 70 G HN 2.082 nan 8.290 nan 0.000 0.611 71 V N -0.415 119.454 119.914 -0.074 0.000 3.074 71 V HA 1.103 5.062 4.120 -0.268 0.000 0.314 71 V C 0.425 176.461 176.094 -0.096 0.000 1.117 71 V CA -0.166 62.076 62.300 -0.095 0.000 1.014 71 V CB 1.655 33.431 31.823 -0.078 0.000 1.057 71 V HN 2.830 nan 8.190 nan 0.000 0.438 72 A N 2.975 125.703 122.820 -0.153 0.000 2.606 72 A HA 0.926 5.085 4.320 -0.268 0.000 0.293 72 A C -1.025 176.430 177.584 -0.216 0.000 1.082 72 A CA -0.598 51.227 52.037 -0.355 0.000 0.685 72 A CB 2.206 20.831 19.000 -0.625 0.000 1.284 72 A HN 1.469 nan 8.150 nan 0.000 0.408 73 M N 1.143 120.581 119.600 -0.270 0.000 2.326 73 M HA 0.650 4.970 4.480 -0.268 0.000 0.292 73 M C -2.319 173.965 176.300 -0.028 0.000 1.081 73 M CA -0.372 54.939 55.300 0.018 0.000 0.919 73 M CB 1.711 34.417 32.600 0.177 0.000 1.634 73 M HN 0.722 nan 8.290 nan 0.000 0.451 74 Y N 1.685 122.091 120.300 0.177 0.000 2.341 74 Y HA 0.635 5.013 4.550 -0.286 0.000 0.338 74 Y C 0.026 176.237 175.900 0.518 0.000 0.965 74 Y CA -0.487 57.785 58.100 0.287 0.000 1.108 74 Y CB 2.307 40.861 38.460 0.157 0.000 1.180 74 Y HN 0.585 nan 8.280 nan 0.000 0.458 75 T N 2.522 117.531 114.554 0.758 0.000 2.952 75 T HA 0.299 4.488 4.350 -0.268 0.000 0.305 75 T C 0.342 175.307 174.700 0.441 0.000 1.064 75 T CA -0.784 61.689 62.100 0.623 0.000 1.008 75 T CB 1.004 70.223 68.868 0.586 0.000 1.078 75 T HN 0.764 nan 8.240 nan 0.000 0.459 76 K N 2.101 122.613 120.400 0.187 0.000 2.366 76 K HA 0.189 4.348 4.320 -0.268 0.000 0.198 76 K C 0.234 176.872 176.600 0.063 0.000 1.044 76 K CA 0.520 56.766 56.287 -0.068 0.000 0.973 76 K CB 0.356 32.740 32.500 -0.194 0.000 0.767 76 K HN 0.344 nan 8.250 nan 0.000 0.475 77 V N 2.531 122.540 119.914 0.158 0.000 2.495 77 V HA 0.226 4.185 4.120 -0.268 0.000 0.298 77 V C -2.558 173.750 176.094 0.357 0.000 1.031 77 V CA -2.487 59.930 62.300 0.195 0.000 0.871 77 V CB 1.660 33.576 31.823 0.154 0.000 0.988 77 V HN -0.055 nan 8.190 nan 0.000 0.432 78 P HA 0.250 nan 4.420 nan 0.000 0.271 78 P C -2.530 174.900 177.300 0.216 0.000 1.220 78 P CA -1.011 62.265 63.100 0.292 0.000 0.768 78 P CB 0.084 31.900 31.700 0.193 0.000 0.848 79 P HA 0.116 nan 4.420 nan 0.000 0.274 79 P C 0.161 177.321 177.300 -0.234 0.000 1.246 79 P CA -0.050 62.784 63.100 -0.443 0.000 0.795 79 P CB 0.695 31.855 31.700 -0.900 0.000 1.006 80 S N -0.778 114.776 115.700 -0.244 0.000 2.461 80 S HA 0.052 4.361 4.470 -0.268 0.000 0.228 80 S C 0.930 175.434 174.600 -0.160 0.000 1.005 80 S CA 0.622 58.734 58.200 -0.146 0.000 0.942 80 S CB -0.328 62.802 63.200 -0.118 0.000 0.776 80 S HN 0.802 nan 8.310 nan 0.000 0.514 81 S N -0.103 115.451 115.700 -0.244 0.000 2.587 81 S HA 0.672 4.981 4.470 -0.268 0.000 0.269 81 S C -1.784 172.621 174.600 -0.325 0.000 1.154 81 S CA -0.996 57.070 58.200 -0.222 0.000 0.824 81 S CB 1.548 64.654 63.200 -0.157 0.000 1.118 81 S HN 0.096 nan 8.310 nan 0.000 0.462 82 L N 1.357 122.408 121.223 -0.287 0.000 2.441 82 L HA 0.703 4.883 4.340 -0.268 0.000 0.270 82 L C -0.602 176.144 176.870 -0.208 0.000 0.973 82 L CA -0.336 54.309 54.840 -0.325 0.000 0.842 82 L CB 1.820 43.604 42.059 -0.459 0.000 1.239 82 L HN 0.952 nan 8.230 nan 0.000 0.406 83 R N 3.238 123.620 120.500 -0.196 0.000 2.393 83 R HA 0.473 4.652 4.340 -0.268 0.000 0.310 83 R C -0.325 175.886 176.300 -0.148 0.000 0.968 83 R CA -0.201 55.812 56.100 -0.144 0.000 0.867 83 R CB 1.109 31.332 30.300 -0.128 0.000 1.124 83 R HN 0.764 nan 8.270 nan 0.000 0.450 84 E N 2.386 122.514 120.200 -0.120 0.000 2.585 84 E HA 0.251 4.441 4.350 -0.268 0.000 0.206 84 E C -0.270 176.234 176.600 -0.159 0.000 1.007 84 E CA -0.359 55.965 56.400 -0.127 0.000 1.028 84 E CB 1.582 31.232 29.700 -0.083 0.000 1.087 84 E HN 0.814 nan 8.360 nan 0.000 0.455 85 G N -0.553 108.140 108.800 -0.178 0.000 2.576 85 G HA2 0.263 4.062 3.960 -0.268 0.000 0.290 85 G HA3 0.263 4.062 3.960 -0.268 0.000 0.290 85 G C -0.597 174.225 174.900 -0.130 0.000 1.442 85 G CA -0.832 44.124 45.100 -0.239 0.000 0.792 85 G HN 0.133 nan 8.290 nan 0.000 0.491 86 F N 0.433 120.364 119.950 -0.031 0.000 2.776 86 F HA 0.339 4.711 4.527 -0.259 0.000 0.300 86 F C 1.992 177.787 175.800 -0.009 0.000 1.116 86 F CA 0.392 58.372 58.000 -0.032 0.000 1.375 86 F CB 0.953 39.912 39.000 -0.068 0.000 1.109 86 F HN 0.925 nan 8.300 nan 0.000 0.585 87 G N 1.115 109.999 108.800 0.139 0.000 2.130 87 G HA2 -0.214 3.586 3.960 -0.268 0.000 0.216 87 G HA3 -0.214 3.586 3.960 -0.268 0.000 0.216 87 G C -0.475 174.469 174.900 0.073 0.000 0.999 87 G CA -0.182 44.966 45.100 0.079 0.000 0.686 87 G HN 0.121 nan 8.290 nan 0.000 0.515 88 V N 0.517 120.488 119.914 0.094 0.000 2.443 88 V HA 0.410 4.369 4.120 -0.268 0.000 0.293 88 V C 1.286 177.353 176.094 -0.045 0.000 1.021 88 V CA 0.155 62.470 62.300 0.025 0.000 0.848 88 V CB 1.604 33.482 31.823 0.091 0.000 0.998 88 V HN 0.440 nan 8.190 nan 0.000 0.424 89 E N 5.153 125.309 120.200 -0.073 0.000 2.085 89 E HA -0.246 3.944 4.350 -0.268 0.000 0.194 89 E C 2.062 178.620 176.600 -0.069 0.000 0.994 89 E CA 2.046 58.412 56.400 -0.057 0.000 0.801 89 E CB 0.157 29.825 29.700 -0.054 0.000 0.743 89 E HN 0.763 nan 8.360 nan 0.000 0.453 90 R N -0.647 119.747 120.500 -0.177 0.000 2.235 90 R HA -0.063 4.116 4.340 -0.268 0.000 0.213 90 R C 1.663 177.990 176.300 0.044 0.000 1.059 90 R CA 1.184 57.212 56.100 -0.120 0.000 0.997 90 R CB -0.383 29.805 30.300 -0.186 0.000 0.884 90 R HN 0.231 nan 8.270 nan 0.000 0.462 91 F N 0.682 120.723 119.950 0.151 0.000 2.754 91 F HA 0.143 4.507 4.527 -0.271 0.000 0.297 91 F C 0.928 176.761 175.800 0.056 0.000 1.122 91 F CA -0.283 57.812 58.000 0.158 0.000 1.400 91 F CB 0.453 39.423 39.000 -0.049 0.000 1.117 91 F HN -0.008 nan 8.300 nan 0.000 0.587 92 D N -1.062 119.414 120.400 0.126 0.000 2.398 92 D HA 0.005 4.484 4.640 -0.268 0.000 0.210 92 D C 1.809 178.121 176.300 0.021 0.000 1.094 92 D CA 0.761 54.765 54.000 0.007 0.000 0.839 92 D CB 0.049 40.833 40.800 -0.027 0.000 0.963 92 D HN 0.154 nan 8.370 nan 0.000 0.506 93 T N -2.735 111.854 114.554 0.060 0.000 3.092 93 T HA 0.194 4.383 4.350 -0.268 0.000 0.258 93 T C 1.052 175.794 174.700 0.069 0.000 1.031 93 T CA -0.173 61.953 62.100 0.044 0.000 0.925 93 T CB 0.196 69.081 68.868 0.028 0.000 1.036 93 T HN -0.052 nan 8.240 nan 0.000 0.544 94 E N 1.162 121.425 120.200 0.105 0.000 2.465 94 E HA 0.333 4.522 4.350 -0.268 0.000 0.195 94 E C 1.048 177.678 176.600 0.050 0.000 1.028 94 E CA -0.247 56.228 56.400 0.124 0.000 0.899 94 E CB 0.110 29.914 29.700 0.174 0.000 1.032 94 E HN 0.639 nan 8.360 nan 0.000 0.468 95 G N 2.421 111.235 108.800 0.023 0.000 2.246 95 G HA2 -0.338 3.461 3.960 -0.268 0.000 0.273 95 G HA3 -0.338 3.461 3.960 -0.268 0.000 0.273 95 G C 0.680 175.561 174.900 -0.031 0.000 1.055 95 G CA 0.399 45.493 45.100 -0.011 0.000 0.851 95 G HN 0.289 nan 8.290 nan 0.000 0.500 96 R N -1.212 119.263 120.500 -0.041 0.000 2.373 96 R HA 0.399 4.578 4.340 -0.268 0.000 0.221 96 R C 0.639 176.872 176.300 -0.111 0.000 0.893 96 R CA 0.286 56.340 56.100 -0.077 0.000 1.049 96 R CB 0.795 31.011 30.300 -0.139 0.000 1.119 96 R HN 0.479 nan 8.270 nan 0.000 0.535 97 I N 1.201 121.690 120.570 -0.135 0.000 2.478 97 I HA 0.244 4.253 4.170 -0.268 0.000 0.287 97 I C -0.927 175.100 176.117 -0.150 0.000 1.042 97 I CA -0.559 60.622 61.300 -0.198 0.000 1.067 97 I CB 2.175 39.915 38.000 -0.433 0.000 1.233 97 I HN -0.143 nan 8.210 nan 0.000 0.431 98 Q N 6.630 126.364 119.800 -0.110 0.000 2.337 98 Q HA 0.668 4.847 4.340 -0.268 0.000 0.270 98 Q C -1.168 174.752 176.000 -0.135 0.000 1.043 98 Q CA -0.623 55.113 55.803 -0.112 0.000 0.794 98 Q CB 3.374 32.070 28.738 -0.070 0.000 1.281 98 Q HN 0.558 nan 8.270 nan 0.000 0.446 99 I N 2.007 122.446 120.570 -0.218 0.000 2.493 99 I HA 0.494 4.503 4.170 -0.268 0.000 0.279 99 I C -0.667 175.291 176.117 -0.265 0.000 1.045 99 I CA -0.597 60.501 61.300 -0.337 0.000 1.106 99 I CB 1.584 39.256 38.000 -0.547 0.000 1.216 99 I HN 0.527 nan 8.210 nan 0.000 0.459 100 A N 4.026 126.728 122.820 -0.197 0.000 2.292 100 A HA 0.488 4.647 4.320 -0.268 0.000 0.319 100 A C -0.665 176.650 177.584 -0.448 0.000 1.206 100 A CA -0.456 51.349 52.037 -0.387 0.000 0.835 100 A CB 0.835 19.584 19.000 -0.417 0.000 1.164 100 A HN 0.610 nan 8.150 nan 0.000 0.505 101 D N 2.124 122.208 120.400 -0.526 0.000 2.347 101 D HA 0.365 4.844 4.640 -0.268 0.000 0.235 101 D C -0.519 175.442 176.300 -0.565 0.000 1.149 101 D CA -0.048 53.723 54.000 -0.382 0.000 0.850 101 D CB 0.151 40.810 40.800 -0.235 0.000 1.061 101 D HN 0.384 nan 8.370 nan 0.000 0.487 102 F N 2.272 122.080 119.950 -0.236 0.000 2.639 102 F HA 0.081 4.441 4.527 -0.278 0.000 0.302 102 F C 1.355 176.956 175.800 -0.331 0.000 1.097 102 F CA -0.013 57.778 58.000 -0.348 0.000 1.294 102 F CB 0.283 38.887 39.000 -0.659 0.000 1.027 102 F HN 0.410 nan 8.300 nan 0.000 0.550 103 D N -1.426 118.909 120.400 -0.109 0.000 3.884 103 D HA -0.347 4.132 4.640 -0.268 0.000 0.205 103 D C 0.949 177.233 176.300 -0.027 0.000 1.191 103 D CA 1.865 55.838 54.000 -0.045 0.000 2.350 103 D CB -1.364 39.432 40.800 -0.007 0.000 1.204 103 D HN 0.177 nan 8.370 nan 0.000 0.432 104 D N 0.577 120.945 120.400 -0.052 0.000 2.149 104 D HA 0.151 4.630 4.640 -0.268 0.000 0.198 104 D C 1.030 177.385 176.300 0.091 0.000 0.990 104 D CA 2.001 56.044 54.000 0.072 0.000 0.839 104 D CB -0.151 40.800 40.800 0.251 0.000 0.948 104 D HN 0.677 nan 8.370 nan 0.000 0.460 105 F N -2.581 117.445 119.950 0.126 0.000 2.693 105 F HA 0.448 4.811 4.527 -0.273 0.000 0.309 105 F C -1.331 174.595 175.800 0.210 0.000 1.129 105 F CA -1.448 56.601 58.000 0.081 0.000 0.948 105 F CB 0.853 39.909 39.000 0.093 0.000 1.315 105 F HN -0.400 nan 8.300 nan 0.000 0.447 106 L N 2.735 124.211 121.223 0.422 0.000 2.312 106 L HA 0.513 4.693 4.340 -0.268 0.000 0.281 106 L C -0.853 176.447 176.870 0.716 0.000 1.070 106 L CA -0.988 54.099 54.840 0.411 0.000 0.805 106 L CB 1.543 43.798 42.059 0.328 0.000 1.174 106 L HN 0.622 nan 8.230 nan 0.000 0.434 107 L N 3.998 125.620 121.223 0.665 0.000 2.276 107 L HA 0.401 4.581 4.340 -0.268 0.000 0.286 107 L C -1.020 176.135 176.870 0.474 0.000 1.024 107 L CA -0.052 55.210 54.840 0.704 0.000 0.826 107 L CB 0.606 43.175 42.059 0.851 0.000 1.211 107 L HN 0.214 nan 8.230 nan 0.000 0.422 108 Y N 3.800 124.320 120.300 0.366 0.000 2.350 108 Y HA 0.376 4.762 4.550 -0.274 0.000 0.340 108 Y C 0.404 176.432 175.900 0.213 0.000 1.006 108 Y CA -0.352 57.915 58.100 0.280 0.000 1.166 108 Y CB 0.822 39.499 38.460 0.360 0.000 1.168 108 Y HN 0.642 nan 8.280 nan 0.000 0.502 109 N N 4.467 123.301 118.700 0.224 0.000 2.511 109 N HA 0.368 4.947 4.740 -0.268 0.000 0.249 109 N C -1.804 173.714 175.510 0.013 0.000 0.971 109 N CA -0.296 52.827 53.050 0.122 0.000 0.938 109 N CB 0.310 38.859 38.487 0.104 0.000 1.131 109 N HN 0.381 nan 8.380 nan 0.000 0.505 110 I N 3.107 123.638 120.570 -0.065 0.000 2.465 110 I HA 0.221 4.230 4.170 -0.268 0.000 0.291 110 I C -0.923 175.032 176.117 -0.270 0.000 1.014 110 I CA -0.851 60.262 61.300 -0.311 0.000 1.093 110 I CB 1.091 38.602 38.000 -0.815 0.000 1.267 110 I HN 0.483 nan 8.210 nan 0.000 0.431 111 Y N 7.073 127.125 120.300 -0.412 0.000 2.595 111 Y HA 0.468 4.923 4.550 -0.158 0.000 0.336 111 Y C -0.780 174.807 175.900 -0.521 0.000 0.996 111 Y CA -1.424 56.459 58.100 -0.362 0.000 1.260 111 Y CB 0.134 38.407 38.460 -0.311 0.000 1.108 111 Y HN 0.296 nan 8.280 nan 0.000 0.509 112 F N 7.102 126.671 119.950 -0.634 0.000 2.459 112 F HA 0.330 4.703 4.527 -0.257 0.000 0.346 112 F C -1.660 173.511 175.800 -1.048 0.000 1.128 112 F CA -1.878 55.583 58.000 -0.899 0.000 1.268 112 F CB 0.219 38.854 39.000 -0.608 0.000 1.161 112 F HN 0.455 nan 8.300 nan 0.000 0.583 113 P HA -0.050 nan 4.420 nan 0.000 0.269 113 P C -0.677 176.354 177.300 -0.449 0.000 1.209 113 P CA -0.216 62.500 63.100 -0.640 0.000 0.776 113 P CB 0.438 31.915 31.700 -0.373 0.000 0.876 114 N N 1.779 120.271 118.700 -0.347 0.000 2.458 114 N HA 0.100 4.679 4.740 -0.268 0.000 0.270 114 N C 0.948 176.358 175.510 -0.167 0.000 1.102 114 N CA 0.186 53.101 53.050 -0.225 0.000 0.967 114 N CB 0.427 38.813 38.487 -0.167 0.000 1.078 114 N HN 0.486 nan 8.380 nan 0.000 0.471 115 G N 1.838 110.548 108.800 -0.151 0.000 3.337 115 G HA2 0.198 3.997 3.960 -0.268 0.000 0.246 115 G HA3 0.198 3.997 3.960 -0.268 0.000 0.246 115 G C 0.999 175.858 174.900 -0.068 0.000 1.131 115 G CA 0.231 45.271 45.100 -0.101 0.000 0.773 115 G HN 0.661 nan 8.290 nan 0.000 0.544 116 A N 0.104 122.876 122.820 -0.080 0.000 2.167 116 A HA 0.277 4.437 4.320 -0.268 0.000 0.214 116 A C 2.033 179.596 177.584 -0.035 0.000 1.151 116 A CA 0.760 52.764 52.037 -0.054 0.000 0.735 116 A CB -0.085 18.863 19.000 -0.086 0.000 0.802 116 A HN 0.298 nan 8.150 nan 0.000 0.467 117 M N -0.211 119.366 119.600 -0.039 0.000 2.476 117 M HA 0.109 4.428 4.480 -0.268 0.000 0.262 117 M C 0.536 176.823 176.300 -0.023 0.000 1.111 117 M CA 0.490 55.773 55.300 -0.028 0.000 1.127 117 M CB -0.610 31.971 32.600 -0.033 0.000 1.376 117 M HN 0.540 nan 8.290 nan 0.000 0.465 118 S N -2.487 113.199 115.700 -0.023 0.000 2.578 118 S HA 0.314 4.624 4.470 -0.268 0.000 0.272 118 S C 0.326 174.921 174.600 -0.009 0.000 1.145 118 S CA -0.713 57.477 58.200 -0.016 0.000 0.835 118 S CB 1.390 64.576 63.200 -0.024 0.000 1.104 118 S HN 0.009 nan 8.310 nan 0.000 0.458 119 E N 1.232 121.432 120.200 -0.001 0.000 2.118 119 E HA -0.199 3.990 4.350 -0.268 0.000 0.195 119 E C 1.607 178.214 176.600 0.012 0.000 0.992 119 E CA 2.188 58.592 56.400 0.007 0.000 0.804 119 E CB -0.221 29.486 29.700 0.010 0.000 0.741 119 E HN 0.752 nan 8.360 nan 0.000 0.458 120 E N -0.533 119.671 120.200 0.007 0.000 2.070 120 E HA -0.259 3.930 4.350 -0.268 0.000 0.197 120 E C 1.871 178.491 176.600 0.034 0.000 1.004 120 E CA 1.196 57.604 56.400 0.014 0.000 0.805 120 E CB 0.048 29.741 29.700 -0.011 0.000 0.744 120 E HN 0.071 nan 8.360 nan 0.000 0.451 121 R N 0.148 120.651 120.500 0.005 0.000 2.161 121 R HA -0.032 4.148 4.340 -0.268 0.000 0.213 121 R C 2.394 178.713 176.300 0.030 0.000 1.055 121 R CA 0.338 56.447 56.100 0.015 0.000 0.996 121 R CB -0.783 29.489 30.300 -0.046 0.000 0.901 121 R HN 0.285 nan 8.270 nan 0.000 0.456 122 L N 1.827 123.050 121.223 -0.001 0.000 2.046 122 L HA -0.127 4.052 4.340 -0.268 0.000 0.208 122 L C 2.313 179.175 176.870 -0.014 0.000 1.077 122 L CA 1.928 56.752 54.840 -0.026 0.000 0.747 122 L CB -0.442 41.609 42.059 -0.014 0.000 0.896 122 L HN 0.025 nan 8.230 nan 0.000 0.432 123 K N -1.664 118.754 120.400 0.030 0.000 2.057 123 K HA -0.288 3.871 4.320 -0.268 0.000 0.207 123 K C 2.301 178.949 176.600 0.079 0.000 1.049 123 K CA 1.890 58.205 56.287 0.046 0.000 0.931 123 K CB -0.577 31.960 32.500 0.063 0.000 0.714 123 K HN 0.457 nan 8.250 nan 0.000 0.440 124 Y N 1.874 122.178 120.300 0.007 0.000 2.128 124 Y HA -0.268 4.116 4.550 -0.277 0.000 0.284 124 Y C 2.316 178.207 175.900 -0.015 0.000 1.154 124 Y CA 2.268 60.412 58.100 0.073 0.000 1.149 124 Y CB -0.132 38.363 38.460 0.059 0.000 0.976 124 Y HN 0.041 nan 8.280 nan 0.000 0.505 125 K N 0.183 120.539 120.400 -0.073 0.000 2.032 125 K HA -0.209 3.951 4.320 -0.268 0.000 0.209 125 K C 1.970 178.244 176.600 -0.543 0.000 1.048 125 K CA 2.100 58.149 56.287 -0.397 0.000 0.927 125 K CB -0.429 31.826 32.500 -0.409 0.000 0.712 125 K HN 0.461 nan 8.250 nan 0.000 0.441 126 L N 0.584 121.606 121.223 -0.336 0.000 2.141 126 L HA -0.133 4.046 4.340 -0.268 0.000 0.209 126 L C 2.243 178.987 176.870 -0.209 0.000 1.094 126 L CA 1.220 55.903 54.840 -0.263 0.000 0.763 126 L CB -0.298 41.710 42.059 -0.086 0.000 0.908 126 L HN 0.270 nan 8.230 nan 0.000 0.437 127 E N -0.367 119.738 120.200 -0.159 0.000 2.106 127 E HA -0.220 3.969 4.350 -0.268 0.000 0.192 127 E C 2.000 178.343 176.600 -0.429 0.000 0.984 127 E CA 1.062 57.394 56.400 -0.113 0.000 0.806 127 E CB -0.086 29.693 29.700 0.132 0.000 0.750 127 E HN 0.392 nan 8.360 nan 0.000 0.458 128 F N 0.578 120.007 119.950 -0.868 0.000 2.113 128 F HA -0.236 4.131 4.527 -0.268 0.000 0.297 128 F C 1.962 177.446 175.800 -0.527 0.000 1.103 128 F CA 1.416 58.732 58.000 -1.140 0.000 1.248 128 F CB -0.185 38.221 39.000 -0.992 0.000 0.999 128 F HN 0.032 nan 8.300 nan 0.000 0.475 129 Y N 0.463 120.552 120.300 -0.353 0.000 2.102 129 Y HA -0.364 4.023 4.550 -0.273 0.000 0.280 129 Y C 2.370 178.009 175.900 -0.435 0.000 1.178 129 Y CA 0.938 58.595 58.100 -0.738 0.000 1.146 129 Y CB -0.353 37.140 38.460 -1.613 0.000 0.968 129 Y HN 0.104 nan 8.280 nan 0.000 0.504 130 D N -0.303 119.991 120.400 -0.177 0.000 2.144 130 D HA -0.132 4.347 4.640 -0.268 0.000 0.200 130 D C 2.145 178.340 176.300 -0.175 0.000 0.978 130 D CA 1.160 55.135 54.000 -0.042 0.000 0.833 130 D CB -0.379 40.410 40.800 -0.019 0.000 0.961 130 D HN 0.350 nan 8.370 nan 0.000 0.470 131 A N 0.493 123.103 122.820 -0.351 0.000 1.898 131 A HA -0.146 4.013 4.320 -0.268 0.000 0.216 131 A C 2.072 179.143 177.584 -0.855 0.000 1.181 131 A CA 0.910 52.660 52.037 -0.479 0.000 0.620 131 A CB -0.950 17.764 19.000 -0.476 0.000 0.819 131 A HN 0.265 nan 8.150 nan 0.000 0.442 132 F N 0.466 119.792 119.950 -1.042 0.000 2.095 132 F HA -0.181 4.193 4.527 -0.256 0.000 0.298 132 F C 1.772 177.241 175.800 -0.553 0.000 1.104 132 F CA 1.885 59.275 58.000 -1.016 0.000 1.232 132 F CB -0.455 38.334 39.000 -0.352 0.000 0.987 132 F HN 0.194 nan 8.300 nan 0.000 0.475 133 L N 1.040 121.882 121.223 -0.635 0.000 2.046 133 L HA -0.151 4.028 4.340 -0.268 0.000 0.208 133 L C 2.427 179.018 176.870 -0.464 0.000 1.077 133 L CA 2.311 56.791 54.840 -0.598 0.000 0.747 133 L CB -1.243 40.766 42.059 -0.083 0.000 0.896 133 L HN 0.452 nan 8.230 nan 0.000 0.432 134 E N -1.025 118.965 120.200 -0.350 0.000 2.077 134 E HA -0.282 3.907 4.350 -0.268 0.000 0.193 134 E C 1.935 178.368 176.600 -0.279 0.000 0.989 134 E CA 1.513 57.766 56.400 -0.245 0.000 0.800 134 E CB -0.272 29.317 29.700 -0.184 0.000 0.746 134 E HN 0.631 nan 8.360 nan 0.000 0.452 135 D N -0.103 120.041 120.400 -0.427 0.000 2.084 135 D HA -0.161 4.318 4.640 -0.268 0.000 0.194 135 D C 2.068 178.256 176.300 -0.186 0.000 0.990 135 D CA 1.397 55.220 54.000 -0.294 0.000 0.826 135 D CB -0.029 40.517 40.800 -0.423 0.000 0.971 135 D HN 0.199 nan 8.370 nan 0.000 0.453 136 V N 1.286 120.924 119.914 -0.461 0.000 2.427 136 V HA -0.192 3.768 4.120 -0.268 0.000 0.248 136 V C 1.917 177.943 176.094 -0.113 0.000 1.051 136 V CA 1.654 63.725 62.300 -0.382 0.000 1.048 136 V CB -0.468 30.773 31.823 -0.969 0.000 0.666 136 V HN 0.165 nan 8.190 nan 0.000 0.456 137 N N 0.336 118.958 118.700 -0.130 0.000 2.166 137 N HA -0.169 4.410 4.740 -0.268 0.000 0.186 137 N C 1.924 177.443 175.510 0.015 0.000 1.019 137 N CA 1.699 54.763 53.050 0.024 0.000 0.856 137 N CB -0.546 37.936 38.487 -0.008 0.000 0.993 137 N HN 0.553 nan 8.380 nan 0.000 0.426 138 R N 1.180 121.668 120.500 -0.020 0.000 2.073 138 R HA -0.079 4.100 4.340 -0.268 0.000 0.234 138 R C 1.446 177.768 176.300 0.036 0.000 1.134 138 R CA 1.201 57.302 56.100 0.002 0.000 0.952 138 R CB 0.071 30.365 30.300 -0.010 0.000 0.850 138 R HN 0.145 nan 8.270 nan 0.000 0.433 139 E N 0.393 120.635 120.200 0.071 0.000 2.047 139 E HA -0.200 3.989 4.350 -0.268 0.000 0.191 139 E C 2.035 178.696 176.600 0.102 0.000 0.987 139 E CA 0.666 57.131 56.400 0.109 0.000 0.799 139 E CB -0.329 29.493 29.700 0.205 0.000 0.752 139 E HN 0.280 nan 8.360 nan 0.000 0.449 140 R N 1.331 121.900 120.500 0.116 0.000 2.081 140 R HA -0.153 4.026 4.340 -0.268 0.000 0.235 140 R C 1.286 177.616 176.300 0.049 0.000 1.131 140 R CA 1.496 57.655 56.100 0.099 0.000 0.960 140 R CB -0.263 30.118 30.300 0.134 0.000 0.856 140 R HN 0.050 nan 8.270 nan 0.000 0.436 141 D N -0.057 120.367 120.400 0.039 0.000 2.219 141 D HA -0.102 4.378 4.640 -0.268 0.000 0.205 141 D C 1.714 178.025 176.300 0.018 0.000 0.970 141 D CA 1.540 55.550 54.000 0.018 0.000 0.851 141 D CB -0.099 40.707 40.800 0.012 0.000 0.943 141 D HN 0.353 nan 8.370 nan 0.000 0.488 142 S N -0.985 114.731 115.700 0.027 0.000 2.555 142 S HA 0.171 4.480 4.470 -0.268 0.000 0.230 142 S C 1.658 176.272 174.600 0.023 0.000 0.978 142 S CA 0.839 59.053 58.200 0.023 0.000 0.934 142 S CB 0.226 63.442 63.200 0.026 0.000 0.766 142 S HN 0.298 nan 8.310 nan 0.000 0.533 143 G N 0.666 109.482 108.800 0.027 0.000 2.175 143 G HA2 -0.135 3.664 3.960 -0.268 0.000 0.182 143 G HA3 -0.135 3.664 3.960 -0.268 0.000 0.182 143 G C -0.130 174.787 174.900 0.027 0.000 1.003 143 G CA -0.595 44.520 45.100 0.024 0.000 0.666 143 G HN 0.424 nan 8.290 nan 0.000 0.506 144 R N 0.828 121.352 120.500 0.040 0.000 2.404 144 R HA 0.439 4.618 4.340 -0.268 0.000 0.291 144 R C 0.084 176.398 176.300 0.024 0.000 1.025 144 R CA -0.888 55.238 56.100 0.044 0.000 0.991 144 R CB 0.367 30.719 30.300 0.087 0.000 1.053 144 R HN 0.230 nan 8.270 nan 0.000 0.479 145 N N 1.110 119.769 118.700 -0.067 0.000 2.525 145 N HA 0.222 4.801 4.740 -0.268 0.000 0.271 145 N C -0.225 175.287 175.510 0.002 0.000 1.194 145 N CA -0.171 52.744 53.050 -0.225 0.000 0.964 145 N CB 1.379 39.326 38.487 -0.899 0.000 1.126 145 N HN 0.345 nan 8.380 nan 0.000 0.452 146 V N -0.861 119.137 119.914 0.140 0.000 2.841 146 V HA 0.648 4.607 4.120 -0.268 0.000 0.310 146 V C -0.410 175.970 176.094 0.477 0.000 1.090 146 V CA -0.929 61.602 62.300 0.384 0.000 0.930 146 V CB 1.701 33.760 31.823 0.393 0.000 1.014 146 V HN 0.432 nan 8.190 nan 0.000 0.425 147 I N 4.530 125.425 120.570 0.541 0.000 2.433 147 I HA 0.593 4.602 4.170 -0.268 0.000 0.292 147 I C -1.165 175.320 176.117 0.613 0.000 1.001 147 I CA -0.576 61.050 61.300 0.542 0.000 1.119 147 I CB 2.049 40.280 38.000 0.385 0.000 1.289 147 I HN 0.537 nan 8.210 nan 0.000 0.438 148 I N 6.479 127.428 120.570 0.631 0.000 2.418 148 I HA 0.401 4.410 4.170 -0.268 0.000 0.287 148 I C -0.137 176.322 176.117 0.570 0.000 1.008 148 I CA -0.267 61.404 61.300 0.619 0.000 1.104 148 I CB 1.565 39.960 38.000 0.657 0.000 1.264 148 I HN 0.647 nan 8.210 nan 0.000 0.438 149 C N 3.112 122.616 119.300 0.339 0.000 2.971 149 C HA 1.080 5.379 4.460 -0.268 0.000 0.310 149 C C 0.301 175.381 174.990 0.149 0.000 1.285 149 C CA -0.072 58.952 59.018 0.010 0.000 1.593 149 C CB 1.065 28.299 27.740 -0.844 0.000 2.076 149 C HN 1.294 nan 8.230 nan 0.000 0.472 150 G N 0.948 109.851 108.800 0.172 0.000 2.302 150 G HA2 0.315 4.114 3.960 -0.268 0.000 0.276 150 G HA3 0.315 4.114 3.960 -0.268 0.000 0.276 150 G C -2.009 173.116 174.900 0.375 0.000 1.316 150 G CA 0.037 45.242 45.100 0.174 0.000 0.988 150 G HN 1.022 nan 8.290 nan 0.000 0.479 151 D N 0.012 120.591 120.400 0.299 0.000 2.428 151 D HA 0.573 5.052 4.640 -0.268 0.000 0.221 151 D C 0.653 177.213 176.300 0.433 0.000 1.123 151 D CA -0.730 53.486 54.000 0.359 0.000 0.869 151 D CB 0.295 41.219 40.800 0.207 0.000 1.032 151 D HN 0.149 nan 8.370 nan 0.000 0.506 152 F N 2.336 122.496 119.950 0.351 0.000 2.558 152 F HA 0.073 4.445 4.527 -0.259 0.000 0.298 152 F C 1.639 177.502 175.800 0.105 0.000 1.119 152 F CA 0.018 58.069 58.000 0.086 0.000 1.451 152 F CB -0.178 38.773 39.000 -0.081 0.000 1.091 152 F HN 0.422 nan 8.300 nan 0.000 0.563 153 N N 0.244 119.127 118.700 0.306 0.000 2.741 153 N HA -0.180 4.399 4.740 -0.268 0.000 0.251 153 N C -0.650 174.962 175.510 0.171 0.000 1.112 153 N CA 1.293 54.409 53.050 0.110 0.000 0.750 153 N CB -1.382 37.067 38.487 -0.064 0.000 1.119 153 N HN 0.180 nan 8.380 nan 0.000 0.561 154 T N -0.368 114.405 114.554 0.364 0.000 2.952 154 T HA 0.642 4.831 4.350 -0.268 0.000 0.305 154 T C -0.410 174.635 174.700 0.576 0.000 1.064 154 T CA -0.171 62.188 62.100 0.432 0.000 1.008 154 T CB 2.070 71.188 68.868 0.418 0.000 1.078 154 T HN 0.272 nan 8.240 nan 0.000 0.459 155 A N 1.687 124.893 122.820 0.643 0.000 2.309 155 A HA 0.375 4.534 4.320 -0.268 0.000 0.290 155 A C 0.935 178.932 177.584 0.688 0.000 1.206 155 A CA -0.324 52.085 52.037 0.620 0.000 0.850 155 A CB -0.157 19.095 19.000 0.420 0.000 1.118 155 A HN 1.151 nan 8.150 nan 0.000 0.523 156 H N 2.560 121.935 119.070 0.508 0.000 2.299 156 H HA 0.041 4.437 4.556 -0.267 0.000 0.302 156 H C 0.708 176.258 175.328 0.371 0.000 1.078 156 H CA 1.278 57.553 56.048 0.378 0.000 1.323 156 H CB 0.206 30.167 29.762 0.332 0.000 1.381 156 H HN 0.705 nan 8.280 nan 0.000 0.498 157 R N -0.459 120.222 120.500 0.300 0.000 2.930 157 R HA 0.149 4.329 4.340 -0.268 0.000 0.257 157 R C 1.145 177.634 176.300 0.315 0.000 1.107 157 R CA -0.541 55.666 56.100 0.177 0.000 0.999 157 R CB 1.170 31.428 30.300 -0.069 0.000 1.209 157 R HN 0.250 nan 8.270 nan 0.000 0.486 158 E N 0.587 120.948 120.200 0.269 0.000 2.160 158 E HA -0.211 3.979 4.350 -0.268 0.000 0.195 158 E C 1.612 178.207 176.600 -0.009 0.000 0.991 158 E CA 1.137 57.611 56.400 0.124 0.000 0.810 158 E CB -0.044 29.732 29.700 0.126 0.000 0.742 158 E HN 0.452 nan 8.360 nan 0.000 0.466 159 I N 1.377 121.976 120.570 0.049 0.000 2.756 159 I HA -0.191 3.818 4.170 -0.268 0.000 0.262 159 I C 0.778 176.962 176.117 0.111 0.000 1.225 159 I CA 1.018 62.355 61.300 0.061 0.000 1.472 159 I CB 0.156 38.194 38.000 0.064 0.000 1.094 159 I HN -0.042 nan 8.210 nan 0.000 0.454 160 D N 1.476 121.935 120.400 0.099 0.000 2.328 160 D HA 0.181 4.660 4.640 -0.268 0.000 0.221 160 D C 0.267 176.598 176.300 0.052 0.000 1.072 160 D CA 0.375 54.472 54.000 0.161 0.000 0.850 160 D CB 0.265 41.197 40.800 0.219 0.000 0.922 160 D HN 0.384 nan 8.370 nan 0.000 0.516 161 L N -4.809 116.294 121.223 -0.199 0.000 2.540 161 L HA 0.723 4.902 4.340 -0.268 0.000 0.256 161 L C 0.535 177.059 176.870 -0.577 0.000 1.001 161 L CA -1.057 53.368 54.840 -0.691 0.000 0.843 161 L CB 1.639 42.902 42.059 -1.327 0.000 1.436 161 L HN -0.340 nan 8.230 nan 0.000 0.410 162 A N 0.537 122.890 122.820 -0.779 0.000 1.968 162 A HA 0.183 4.342 4.320 -0.268 0.000 0.217 162 A C 1.051 178.466 177.584 -0.282 0.000 1.169 162 A CA 0.808 52.643 52.037 -0.336 0.000 0.638 162 A CB -0.205 18.629 19.000 -0.277 0.000 0.812 162 A HN 0.616 nan 8.150 nan 0.000 0.446 163 R N -0.658 119.586 120.500 -0.426 0.000 2.681 163 R HA 0.211 4.390 4.340 -0.268 0.000 0.277 163 R C -2.431 173.652 176.300 -0.361 0.000 1.563 163 R CA -1.712 54.217 56.100 -0.285 0.000 1.673 163 R CB 0.379 30.575 30.300 -0.173 0.000 1.258 163 R HN 0.325 nan 8.270 nan 0.000 0.650 164 P HA -0.159 nan 4.420 nan 0.000 0.217 164 P C 0.765 178.039 177.300 -0.045 0.000 1.150 164 P CA 1.058 63.916 63.100 -0.403 0.000 0.832 164 P CB 0.471 32.024 31.700 -0.245 0.000 0.787 165 K N 0.504 120.893 120.400 -0.018 0.000 2.148 165 K HA -0.093 4.066 4.320 -0.268 0.000 0.204 165 K C 1.885 178.520 176.600 0.058 0.000 1.050 165 K CA 1.149 57.466 56.287 0.050 0.000 0.942 165 K CB -0.654 31.864 32.500 0.029 0.000 0.724 165 K HN 0.386 nan 8.250 nan 0.000 0.446 166 E N 0.584 120.800 120.200 0.027 0.000 2.482 166 E HA 0.003 4.193 4.350 -0.268 0.000 0.196 166 E C 0.632 177.291 176.600 0.098 0.000 1.047 166 E CA 0.175 56.607 56.400 0.052 0.000 0.869 166 E CB 0.099 29.822 29.700 0.037 0.000 0.836 166 E HN 0.235 nan 8.360 nan 0.000 0.520 167 N N 0.156 118.928 118.700 0.119 0.000 2.235 167 N HA -0.004 4.575 4.740 -0.268 0.000 0.231 167 N C 1.165 176.874 175.510 0.331 0.000 1.177 167 N CA 0.197 53.385 53.050 0.229 0.000 0.874 167 N CB 0.924 39.505 38.487 0.156 0.000 1.097 167 N HN 0.058 nan 8.380 nan 0.000 0.518 168 S N 1.535 117.390 115.700 0.259 0.000 2.419 168 S HA -0.144 4.165 4.470 -0.268 0.000 0.235 168 S C 1.150 175.829 174.600 0.133 0.000 1.019 168 S CA 1.020 59.336 58.200 0.192 0.000 0.982 168 S CB -0.218 63.053 63.200 0.119 0.000 0.789 168 S HN 0.371 nan 8.310 nan 0.000 0.490 169 N N 0.342 119.127 118.700 0.141 0.000 2.338 169 N HA 0.244 4.823 4.740 -0.268 0.000 0.251 169 N C -0.775 174.808 175.510 0.122 0.000 1.199 169 N CA -0.352 52.762 53.050 0.106 0.000 0.879 169 N CB 0.529 39.064 38.487 0.081 0.000 1.159 169 N HN 0.310 nan 8.380 nan 0.000 0.514 170 V N 0.608 120.628 119.914 0.177 0.000 2.540 170 V HA 0.334 4.293 4.120 -0.268 0.000 0.302 170 V C -0.034 176.172 176.094 0.187 0.000 1.035 170 V CA -0.857 61.550 62.300 0.178 0.000 0.873 170 V CB 1.784 33.749 31.823 0.238 0.000 0.992 170 V HN 0.371 nan 8.190 nan 0.000 0.428 171 S N 4.079 119.842 115.700 0.104 0.000 2.563 171 S HA 0.387 4.697 4.470 -0.268 0.000 0.294 171 S C 1.214 175.867 174.600 0.088 0.000 1.279 171 S CA 1.300 59.547 58.200 0.077 0.000 1.069 171 S CB 0.106 63.306 63.200 0.001 0.000 0.828 171 S HN 1.851 nan 8.310 nan 0.000 0.497 172 G N 3.635 112.539 108.800 0.173 0.000 2.352 172 G HA2 -0.188 3.612 3.960 -0.268 0.000 0.204 172 G HA3 -0.188 3.612 3.960 -0.268 0.000 0.204 172 G C 0.167 175.466 174.900 0.665 0.000 1.004 172 G CA 0.172 45.443 45.100 0.285 0.000 0.648 172 G HN 0.893 nan 8.290 nan 0.000 0.491 173 F N 2.046 122.215 119.950 0.365 0.000 2.790 173 F HA 0.561 4.926 4.527 -0.270 0.000 0.347 173 F C 0.415 176.323 175.800 0.179 0.000 1.252 173 F CA -0.973 57.191 58.000 0.273 0.000 1.109 173 F CB 0.138 39.253 39.000 0.193 0.000 1.205 173 F HN 0.062 nan 8.300 nan 0.000 0.510 174 L N 2.635 123.928 121.223 0.115 0.000 2.426 174 L HA 0.176 4.355 4.340 -0.268 0.000 0.271 174 L C -1.062 175.767 176.870 -0.068 0.000 1.169 174 L CA -1.345 53.507 54.840 0.020 0.000 0.836 174 L CB 0.373 42.470 42.059 0.064 0.000 1.112 174 L HN -0.040 nan 8.230 nan 0.000 0.465 175 P HA -0.205 nan 4.420 nan 0.000 0.216 175 P C 1.632 178.936 177.300 0.006 0.000 1.154 175 P CA 1.085 64.139 63.100 -0.077 0.000 0.865 175 P CB 0.087 31.757 31.700 -0.049 0.000 0.789 176 V N -0.232 119.708 119.914 0.043 0.000 2.332 176 V HA -0.274 3.686 4.120 -0.268 0.000 0.248 176 V C 2.156 178.345 176.094 0.160 0.000 1.055 176 V CA 1.990 64.345 62.300 0.091 0.000 1.038 176 V CB -1.509 30.369 31.823 0.091 0.000 0.651 176 V HN 0.188 nan 8.190 nan 0.000 0.450 177 E N 0.130 120.428 120.200 0.162 0.000 2.072 177 E HA -0.127 4.062 4.350 -0.268 0.000 0.190 177 E C 2.496 179.265 176.600 0.281 0.000 0.982 177 E CA 0.873 57.436 56.400 0.272 0.000 0.803 177 E CB -0.186 29.661 29.700 0.245 0.000 0.755 177 E HN 0.550 nan 8.360 nan 0.000 0.453 178 R N 0.660 121.265 120.500 0.176 0.000 2.096 178 R HA -0.080 4.099 4.340 -0.268 0.000 0.235 178 R C 2.336 178.747 176.300 0.185 0.000 1.127 178 R CA 1.139 57.357 56.100 0.197 0.000 0.968 178 R CB -0.293 30.032 30.300 0.042 0.000 0.861 178 R HN 0.097 nan 8.270 nan 0.000 0.440 179 A N 0.248 123.148 122.820 0.132 0.000 1.969 179 A HA -0.189 3.970 4.320 -0.268 0.000 0.218 179 A C 1.855 179.492 177.584 0.087 0.000 1.169 179 A CA 0.985 53.081 52.037 0.098 0.000 0.635 179 A CB -0.705 18.345 19.000 0.083 0.000 0.810 179 A HN 0.607 nan 8.150 nan 0.000 0.445 180 W N 0.832 122.129 121.300 -0.004 0.000 2.381 180 W HA -0.165 4.335 4.660 -0.267 0.000 0.301 180 W C 1.637 178.065 176.519 -0.151 0.000 1.205 180 W CA 1.705 59.004 57.345 -0.077 0.000 1.285 180 W CB -0.061 29.354 29.460 -0.076 0.000 1.133 180 W HN 0.233 nan 8.180 nan 0.000 0.521 181 I N 0.993 121.478 120.570 -0.140 0.000 2.208 181 I HA -0.293 3.716 4.170 -0.268 0.000 0.245 181 I C 1.888 177.734 176.117 -0.451 0.000 1.097 181 I CA 1.790 62.826 61.300 -0.441 0.000 1.363 181 I CB -1.681 36.067 38.000 -0.421 0.000 1.051 181 I HN 0.032 nan 8.210 nan 0.000 0.413 182 D N 0.938 121.230 120.400 -0.179 0.000 2.116 182 D HA -0.231 4.248 4.640 -0.268 0.000 0.193 182 D C 2.178 178.365 176.300 -0.189 0.000 0.998 182 D CA 1.334 55.293 54.000 -0.068 0.000 0.836 182 D CB -0.181 40.647 40.800 0.045 0.000 0.951 182 D HN 0.344 nan 8.370 nan 0.000 0.449 183 K N -0.391 119.843 120.400 -0.278 0.000 2.026 183 K HA -0.160 3.999 4.320 -0.268 0.000 0.208 183 K C 2.152 178.540 176.600 -0.353 0.000 1.048 183 K CA 0.661 56.771 56.287 -0.295 0.000 0.929 183 K CB -0.260 32.051 32.500 -0.315 0.000 0.713 183 K HN -0.009 nan 8.250 nan 0.000 0.439 184 F N 2.162 121.567 119.950 -0.909 0.000 2.091 184 F HA -0.205 4.162 4.527 -0.267 0.000 0.299 184 F C 1.762 177.349 175.800 -0.354 0.000 1.103 184 F CA 1.388 58.893 58.000 -0.824 0.000 1.228 184 F CB -0.615 37.516 39.000 -1.447 0.000 0.984 184 F HN -0.001 nan 8.300 nan 0.000 0.477 185 I N 0.274 120.577 120.570 -0.446 0.000 2.208 185 I HA -0.304 3.705 4.170 -0.268 0.000 0.245 185 I C 2.468 178.490 176.117 -0.159 0.000 1.097 185 I CA 1.876 62.990 61.300 -0.310 0.000 1.363 185 I CB -0.667 37.222 38.000 -0.185 0.000 1.051 185 I HN 0.219 nan 8.210 nan 0.000 0.413 186 E N 0.982 121.104 120.200 -0.130 0.000 2.267 186 E HA -0.217 3.972 4.350 -0.268 0.000 0.197 186 E C 1.501 178.057 176.600 -0.073 0.000 0.998 186 E CA 0.817 57.165 56.400 -0.087 0.000 0.830 186 E CB -0.025 29.628 29.700 -0.079 0.000 0.751 186 E HN 0.495 nan 8.360 nan 0.000 0.491 187 N N -0.528 118.147 118.700 -0.041 0.000 2.398 187 N HA -0.003 4.576 4.740 -0.268 0.000 0.188 187 N C 0.252 175.695 175.510 -0.111 0.000 1.122 187 N CA 0.723 53.778 53.050 0.009 0.000 0.866 187 N CB 0.886 39.462 38.487 0.148 0.000 0.970 187 N HN 0.251 nan 8.380 nan 0.000 0.462 188 G N 0.738 109.415 108.800 -0.204 0.000 2.309 188 G HA2 -0.209 3.591 3.960 -0.268 0.000 0.183 188 G HA3 -0.209 3.591 3.960 -0.268 0.000 0.183 188 G C -0.894 173.611 174.900 -0.659 0.000 1.063 188 G CA -0.503 44.373 45.100 -0.372 0.000 0.768 188 G HN 0.272 nan 8.290 nan 0.000 0.490 189 Y N -1.556 118.614 120.300 -0.217 0.000 2.570 189 Y HA 0.702 5.094 4.550 -0.264 0.000 0.345 189 Y C 0.324 176.138 175.900 -0.144 0.000 1.014 189 Y CA -1.301 56.660 58.100 -0.232 0.000 1.063 189 Y CB 2.447 40.525 38.460 -0.638 0.000 1.272 189 Y HN 0.155 nan 8.280 nan 0.000 0.477 190 V N 1.348 121.363 119.914 0.169 0.000 2.531 190 V HA 0.185 4.144 4.120 -0.268 0.000 0.301 190 V C -0.842 175.263 176.094 0.019 0.000 1.034 190 V CA -1.015 61.334 62.300 0.082 0.000 0.865 190 V CB 1.749 33.591 31.823 0.032 0.000 0.995 190 V HN 0.713 nan 8.190 nan 0.000 0.424 191 D N 3.519 123.816 120.400 -0.172 0.000 2.348 191 D HA 0.028 4.508 4.640 -0.268 0.000 0.259 191 D C 1.552 177.759 176.300 -0.156 0.000 1.296 191 D CA 0.574 54.260 54.000 -0.523 0.000 0.931 191 D CB 1.421 42.039 40.800 -0.304 0.000 1.067 191 D HN 0.783 nan 8.370 nan 0.000 0.503 192 T N 1.445 115.957 114.554 -0.071 0.000 2.867 192 T HA -0.198 3.991 4.350 -0.268 0.000 0.268 192 T C 1.873 176.710 174.700 0.229 0.000 1.057 192 T CA 0.422 62.589 62.100 0.112 0.000 1.136 192 T CB -0.537 68.447 68.868 0.193 0.000 0.874 192 T HN 0.363 nan 8.240 nan 0.000 0.466 193 F N 2.673 122.676 119.950 0.088 0.000 2.171 193 F HA 0.064 4.434 4.527 -0.263 0.000 0.300 193 F C 2.219 178.096 175.800 0.128 0.000 1.090 193 F CA 0.916 59.001 58.000 0.141 0.000 1.293 193 F CB -0.126 38.910 39.000 0.059 0.000 1.013 193 F HN -0.039 nan 8.300 nan 0.000 0.486 194 R N -0.009 120.506 120.500 0.026 0.000 2.313 194 R HA 0.040 4.219 4.340 -0.268 0.000 0.199 194 R C 1.898 178.098 176.300 -0.167 0.000 0.958 194 R CA 0.495 56.536 56.100 -0.098 0.000 1.047 194 R CB -0.829 29.492 30.300 0.036 0.000 0.955 194 R HN 0.437 nan 8.270 nan 0.000 0.481 195 M N -0.968 118.507 119.600 -0.209 0.000 2.296 195 M HA -0.048 4.272 4.480 -0.268 0.000 0.265 195 M C 0.663 176.566 176.300 -0.662 0.000 1.064 195 M CA 1.719 56.738 55.300 -0.469 0.000 1.109 195 M CB 0.034 32.230 32.600 -0.673 0.000 1.396 195 M HN 0.001 nan 8.290 nan 0.000 0.430 196 F N -1.862 117.970 119.950 -0.196 0.000 2.789 196 F HA 0.266 4.631 4.527 -0.269 0.000 0.320 196 F C 0.644 176.274 175.800 -0.282 0.000 1.079 196 F CA -0.418 57.463 58.000 -0.198 0.000 1.205 196 F CB 0.437 39.342 39.000 -0.159 0.000 1.046 196 F HN -0.018 nan 8.300 nan 0.000 0.586 197 N N 0.152 118.659 118.700 -0.321 0.000 2.480 197 N HA 0.123 4.702 4.740 -0.268 0.000 0.289 197 N C -0.135 175.184 175.510 -0.319 0.000 1.073 197 N CA 0.147 52.949 53.050 -0.414 0.000 0.885 197 N CB 1.685 39.674 38.487 -0.831 0.000 1.421 197 N HN -0.022 nan 8.380 nan 0.000 0.503 198 S N 0.905 116.517 115.700 -0.146 0.000 2.568 198 S HA 0.240 4.550 4.470 -0.268 0.000 0.232 198 S C -0.038 174.548 174.600 -0.024 0.000 0.975 198 S CA -0.495 57.661 58.200 -0.073 0.000 0.949 198 S CB 0.206 63.372 63.200 -0.058 0.000 0.829 198 S HN 0.383 nan 8.310 nan 0.000 0.479 199 D N 3.995 124.387 120.400 -0.014 0.000 2.329 199 D HA 0.415 4.895 4.640 -0.268 0.000 0.246 199 D C -2.217 174.098 176.300 0.024 0.000 1.111 199 D CA -1.380 52.627 54.000 0.011 0.000 0.941 199 D CB 0.722 41.534 40.800 0.019 0.000 1.169 199 D HN 0.201 nan 8.370 nan 0.000 0.441 200 P HA 0.222 nan 4.420 nan 0.000 0.279 200 P C 0.510 177.733 177.300 -0.129 0.000 1.276 200 P CA -0.316 62.765 63.100 -0.032 0.000 0.801 200 P CB 0.638 32.335 31.700 -0.005 0.000 1.127 201 G N -0.639 107.971 108.800 -0.316 0.000 2.153 201 G HA2 -0.182 3.617 3.960 -0.268 0.000 0.252 201 G HA3 -0.182 3.617 3.960 -0.268 0.000 0.252 201 G C -0.037 174.318 174.900 -0.908 0.000 0.994 201 G CA -0.166 44.537 45.100 -0.662 0.000 0.698 201 G HN 0.570 nan 8.290 nan 0.000 0.521 202 Q N 0.086 119.443 119.800 -0.739 0.000 2.456 202 Q HA 0.556 4.735 4.340 -0.268 0.000 0.234 202 Q C -0.271 175.460 176.000 -0.449 0.000 1.061 202 Q CA 0.003 55.573 55.803 -0.388 0.000 0.896 202 Q CB 0.342 29.103 28.738 0.039 0.000 1.233 202 Q HN 0.651 nan 8.270 nan 0.000 0.506 203 Y N -0.587 119.671 120.300 -0.071 0.000 2.598 203 Y HA 0.397 4.785 4.550 -0.271 0.000 0.340 203 Y C 1.327 176.987 175.900 -0.400 0.000 1.038 203 Y CA -0.979 56.966 58.100 -0.259 0.000 1.100 203 Y CB 2.059 40.305 38.460 -0.356 0.000 1.281 203 Y HN 0.445 nan 8.280 nan 0.000 0.488 204 T N -3.890 110.450 114.554 -0.358 0.000 3.087 204 T HA 0.128 4.317 4.350 -0.268 0.000 0.283 204 T C -0.911 173.521 174.700 -0.447 0.000 0.956 204 T CA -0.220 61.689 62.100 -0.318 0.000 0.894 204 T CB 0.064 68.894 68.868 -0.064 0.000 1.160 204 T HN 0.598 nan 8.240 nan 0.000 0.532 205 W N 0.892 121.568 121.300 -1.040 0.000 3.129 205 W HA 0.647 5.143 4.660 -0.273 0.000 0.333 205 W C -2.523 173.462 176.519 -0.890 0.000 1.141 205 W CA -1.455 55.390 57.345 -0.833 0.000 1.224 205 W CB 1.280 30.292 29.460 -0.747 0.000 1.393 205 W HN 0.078 nan 8.180 nan 0.000 0.499 206 W N 4.684 125.323 121.300 -1.102 0.000 2.957 206 W HA 0.340 4.836 4.660 -0.273 0.000 0.336 206 W C -0.018 175.599 176.519 -1.503 0.000 1.087 206 W CA -1.232 55.491 57.345 -1.036 0.000 1.235 206 W CB 1.918 31.133 29.460 -0.407 0.000 1.399 206 W HN 0.331 nan 8.180 nan 0.000 0.480 207 S N 1.950 116.892 115.700 -1.263 0.000 2.558 207 S HA -0.128 4.182 4.470 -0.268 0.000 0.293 207 S C -0.357 174.162 174.600 -0.135 0.000 1.292 207 S CA 0.101 57.937 58.200 -0.606 0.000 1.063 207 S CB 0.064 63.135 63.200 -0.214 0.000 0.831 207 S HN 0.304 nan 8.310 nan 0.000 0.499 208 Y N 7.227 127.456 120.300 -0.118 0.000 2.570 208 Y HA 0.309 4.705 4.550 -0.257 0.000 0.336 208 Y C 0.590 176.472 175.900 -0.029 0.000 1.284 208 Y CA -0.519 57.549 58.100 -0.054 0.000 1.761 208 Y CB -0.556 37.903 38.460 -0.001 0.000 1.724 208 Y HN 0.670 nan 8.280 nan 0.000 0.455 209 R N 0.529 120.948 120.500 -0.135 0.000 2.799 209 R HA 0.511 4.690 4.340 -0.268 0.000 0.270 209 R C -0.789 175.422 176.300 -0.148 0.000 1.010 209 R CA -0.988 55.025 56.100 -0.145 0.000 0.916 209 R CB 0.529 30.796 30.300 -0.055 0.000 1.228 209 R HN 0.209 nan 8.270 nan 0.000 0.469 210 T N 2.778 117.254 114.554 -0.129 0.000 2.800 210 T HA -0.008 4.181 4.350 -0.268 0.000 0.283 210 T C 0.569 175.222 174.700 -0.077 0.000 0.999 210 T CA 0.729 62.765 62.100 -0.108 0.000 1.176 210 T CB -0.138 68.684 68.868 -0.076 0.000 0.973 210 T HN 0.675 nan 8.240 nan 0.000 0.519 211 R N 0.491 120.942 120.500 -0.081 0.000 4.000 211 R HA -0.318 3.861 4.340 -0.268 0.000 0.348 211 R C 1.723 177.991 176.300 -0.054 0.000 1.204 211 R CA 0.710 56.772 56.100 -0.065 0.000 0.987 211 R CB -1.943 28.330 30.300 -0.046 0.000 1.446 211 R HN 0.784 nan 8.270 nan 0.000 0.555 212 A N 0.754 123.545 122.820 -0.047 0.000 1.877 212 A HA -0.176 3.984 4.320 -0.268 0.000 0.216 212 A C 1.970 179.547 177.584 -0.011 0.000 1.186 212 A CA 1.677 53.714 52.037 -0.001 0.000 0.620 212 A CB -0.416 18.585 19.000 0.003 0.000 0.822 212 A HN 0.426 nan 8.150 nan 0.000 0.443 213 R N -0.334 120.078 120.500 -0.147 0.000 2.075 213 R HA -0.155 4.024 4.340 -0.268 0.000 0.232 213 R C 1.987 178.056 176.300 -0.384 0.000 1.126 213 R CA 1.774 57.553 56.100 -0.534 0.000 0.963 213 R CB -0.276 29.646 30.300 -0.630 0.000 0.858 213 R HN 0.563 nan 8.270 nan 0.000 0.435 214 E N -0.087 119.987 120.200 -0.210 0.000 2.118 214 E HA -0.166 4.023 4.350 -0.268 0.000 0.195 214 E C 1.768 178.324 176.600 -0.073 0.000 0.992 214 E CA 1.411 57.730 56.400 -0.136 0.000 0.804 214 E CB 0.085 29.730 29.700 -0.091 0.000 0.741 214 E HN 0.274 nan 8.360 nan 0.000 0.458 215 R N 0.163 120.643 120.500 -0.034 0.000 2.310 215 R HA 0.077 4.256 4.340 -0.268 0.000 0.202 215 R C 0.274 176.628 176.300 0.091 0.000 0.933 215 R CA 0.239 56.352 56.100 0.022 0.000 1.054 215 R CB -0.046 30.269 30.300 0.024 0.000 0.985 215 R HN 0.079 nan 8.270 nan 0.000 0.489 216 N N 0.309 119.079 118.700 0.116 0.000 2.735 216 N HA -0.152 4.427 4.740 -0.268 0.000 0.248 216 N C -1.242 174.533 175.510 0.442 0.000 1.083 216 N CA 0.394 53.657 53.050 0.355 0.000 0.703 216 N CB -0.886 37.802 38.487 0.334 0.000 1.005 216 N HN -0.049 nan 8.380 nan 0.000 0.550 217 V N 0.459 120.566 119.914 0.323 0.000 2.276 217 V HA 0.636 4.595 4.120 -0.268 0.000 0.249 217 V C 1.361 177.518 176.094 0.104 0.000 1.160 217 V CA 0.387 62.776 62.300 0.148 0.000 1.042 217 V CB 0.469 32.346 31.823 0.089 0.000 1.224 217 V HN 0.452 nan 8.190 nan 0.000 0.496 218 G N 2.781 111.396 108.800 -0.307 0.000 2.798 218 G HA2 0.721 4.521 3.960 -0.268 0.000 0.286 218 G HA3 0.721 4.521 3.960 -0.268 0.000 0.286 218 G C -2.176 172.183 174.900 -0.901 0.000 1.389 218 G CA -0.660 44.045 45.100 -0.659 0.000 0.894 218 G HN 0.386 nan 8.290 nan 0.000 0.488 219 W N -0.681 120.212 121.300 -0.677 0.000 2.915 219 W HA 0.639 5.143 4.660 -0.261 0.000 0.337 219 W C 0.099 176.537 176.519 -0.135 0.000 1.102 219 W CA -1.219 55.932 57.345 -0.324 0.000 1.224 219 W CB 1.795 31.241 29.460 -0.024 0.000 1.416 219 W HN 0.442 nan 8.180 nan 0.000 0.503 220 R N 2.811 123.441 120.500 0.216 0.000 2.248 220 R HA 0.363 4.542 4.340 -0.268 0.000 0.337 220 R C 0.242 176.574 176.300 0.054 0.000 1.106 220 R CA 0.064 56.183 56.100 0.032 0.000 0.959 220 R CB -0.024 30.230 30.300 -0.077 0.000 1.075 220 R HN 0.750 nan 8.270 nan 0.000 0.480 221 L N 2.046 123.327 121.223 0.096 0.000 2.638 221 L HA 0.267 4.446 4.340 -0.268 0.000 0.232 221 L C -0.119 176.979 176.870 0.380 0.000 1.099 221 L CA 0.145 55.160 54.840 0.292 0.000 0.883 221 L CB 0.389 42.583 42.059 0.225 0.000 1.136 221 L HN 0.491 nan 8.230 nan 0.000 0.492 222 D N -0.421 120.040 120.400 0.101 0.000 2.278 222 D HA 0.488 4.967 4.640 -0.268 0.000 0.245 222 D C -1.282 174.998 176.300 -0.033 0.000 1.052 222 D CA -0.126 54.002 54.000 0.213 0.000 0.834 222 D CB 2.192 43.095 40.800 0.172 0.000 1.194 222 D HN -0.173 nan 8.370 nan 0.000 0.481 223 Y N 0.196 120.611 120.300 0.191 0.000 2.609 223 Y HA 0.465 4.850 4.550 -0.276 0.000 0.342 223 Y C -0.711 175.242 175.900 0.089 0.000 1.058 223 Y CA -1.087 57.051 58.100 0.063 0.000 1.055 223 Y CB 1.641 40.027 38.460 -0.123 0.000 1.292 223 Y HN 0.228 nan 8.280 nan 0.000 0.476 224 F N 1.997 122.083 119.950 0.227 0.000 2.460 224 F HA 0.563 4.940 4.527 -0.250 0.000 0.341 224 F C -1.064 174.803 175.800 0.113 0.000 1.130 224 F CA -0.665 57.488 58.000 0.255 0.000 0.962 224 F CB 0.803 39.903 39.000 0.167 0.000 1.171 224 F HN 0.228 nan 8.300 nan 0.000 0.436 225 F N 3.066 123.297 119.950 0.467 0.000 2.507 225 F HA 0.755 5.117 4.527 -0.275 0.000 0.327 225 F C -0.089 175.947 175.800 0.394 0.000 1.068 225 F CA -1.018 57.184 58.000 0.337 0.000 0.965 225 F CB 1.869 41.034 39.000 0.275 0.000 1.192 225 F HN 0.199 nan 8.300 nan 0.000 0.476 226 V N -0.241 119.979 119.914 0.509 0.000 3.102 226 V HA 0.571 4.530 4.120 -0.268 0.000 0.312 226 V C -0.784 175.586 176.094 0.459 0.000 1.135 226 V CA -1.263 61.335 62.300 0.497 0.000 1.022 226 V CB 1.779 33.843 31.823 0.402 0.000 1.056 226 V HN 0.793 nan 8.190 nan 0.000 0.436 227 N N 1.442 120.395 118.700 0.421 0.000 2.479 227 N HA 0.023 4.602 4.740 -0.268 0.000 0.257 227 N C 0.773 176.323 175.510 0.067 0.000 1.232 227 N CA 0.398 53.492 53.050 0.072 0.000 0.920 227 N CB 1.234 39.718 38.487 -0.004 0.000 1.105 227 N HN 1.011 nan 8.380 nan 0.000 0.444 228 E N 0.945 121.091 120.200 -0.090 0.000 2.204 228 E HA -0.222 3.967 4.350 -0.268 0.000 0.194 228 E C 0.420 177.038 176.600 0.031 0.000 0.989 228 E CA 1.166 57.551 56.400 -0.025 0.000 0.824 228 E CB -0.201 29.450 29.700 -0.081 0.000 0.756 228 E HN 0.672 nan 8.360 nan 0.000 0.477 229 E N 0.082 120.305 120.200 0.039 0.000 2.265 229 E HA -0.111 4.078 4.350 -0.268 0.000 0.196 229 E C 1.083 177.804 176.600 0.202 0.000 0.996 229 E CA 0.780 57.232 56.400 0.087 0.000 0.832 229 E CB -0.180 29.557 29.700 0.062 0.000 0.756 229 E HN 0.293 nan 8.360 nan 0.000 0.491 230 F N 1.210 121.185 119.950 0.042 0.000 2.727 230 F HA 0.170 4.534 4.527 -0.271 0.000 0.302 230 F C 1.529 177.364 175.800 0.060 0.000 1.097 230 F CA -0.017 58.025 58.000 0.070 0.000 1.330 230 F CB 0.150 39.214 39.000 0.107 0.000 1.084 230 F HN -0.104 nan 8.300 nan 0.000 0.578 231 K N -0.818 119.626 120.400 0.073 0.000 2.283 231 K HA -0.005 4.154 4.320 -0.268 0.000 0.202 231 K C 2.025 178.586 176.600 -0.065 0.000 1.048 231 K CA 1.431 57.705 56.287 -0.021 0.000 0.948 231 K CB -0.904 31.591 32.500 -0.008 0.000 0.742 231 K HN 0.212 nan 8.250 nan 0.000 0.458 232 G N 1.325 110.100 108.800 -0.041 0.000 2.598 232 G HA2 -0.124 3.675 3.960 -0.268 0.000 0.215 232 G HA3 -0.124 3.675 3.960 -0.268 0.000 0.215 232 G C 1.248 176.106 174.900 -0.069 0.000 1.131 232 G CA 0.035 45.116 45.100 -0.033 0.000 0.785 232 G HN 0.131 nan 8.290 nan 0.000 0.539 233 K N 0.233 120.517 120.400 -0.194 0.000 2.426 233 K HA 0.159 4.318 4.320 -0.268 0.000 0.193 233 K C 0.487 176.925 176.600 -0.270 0.000 1.028 233 K CA -0.072 56.050 56.287 -0.276 0.000 1.047 233 K CB 0.582 32.762 32.500 -0.534 0.000 0.821 233 K HN 0.176 nan 8.250 nan 0.000 0.513 234 V N 3.166 122.961 119.914 -0.198 0.000 2.427 234 V HA 0.064 4.023 4.120 -0.268 0.000 0.268 234 V C 1.153 177.300 176.094 0.088 0.000 1.046 234 V CA 0.115 62.376 62.300 -0.066 0.000 0.970 234 V CB 1.116 32.960 31.823 0.035 0.000 1.001 234 V HN 0.037 nan 8.190 nan 0.000 0.476 235 K N 4.193 124.580 120.400 -0.021 0.000 2.348 235 K HA 0.336 4.496 4.320 -0.268 0.000 0.194 235 K C 0.548 176.952 176.600 -0.328 0.000 1.052 235 K CA 0.390 56.642 56.287 -0.058 0.000 1.004 235 K CB 0.569 33.021 32.500 -0.080 0.000 0.873 235 K HN 0.535 nan 8.250 nan 0.000 0.523 236 R N -0.559 119.695 120.500 -0.410 0.000 2.629 236 R HA 0.285 4.464 4.340 -0.268 0.000 0.266 236 R C -1.282 174.902 176.300 -0.192 0.000 1.051 236 R CA -0.397 55.338 56.100 -0.610 0.000 0.895 236 R CB 2.085 32.163 30.300 -0.370 0.000 1.246 236 R HN -0.113 nan 8.270 nan 0.000 0.459 237 S N 2.113 117.746 115.700 -0.111 0.000 2.720 237 S HA 0.639 4.948 4.470 -0.268 0.000 0.278 237 S C -1.829 173.076 174.600 0.509 0.000 1.172 237 S CA -0.718 57.632 58.200 0.250 0.000 1.019 237 S CB 0.568 63.944 63.200 0.295 0.000 1.049 237 S HN 0.557 nan 8.310 nan 0.000 0.483 238 W N 4.286 125.693 121.300 0.177 0.000 3.047 238 W HA 0.823 5.331 4.660 -0.254 0.000 0.341 238 W C -2.076 174.537 176.519 0.158 0.000 1.225 238 W CA -1.215 56.272 57.345 0.237 0.000 1.150 238 W CB 0.616 30.131 29.460 0.092 0.000 1.470 238 W HN 0.433 nan 8.180 nan 0.000 0.578 239 I N 2.594 123.284 120.570 0.201 0.000 2.378 239 I HA 0.212 4.222 4.170 -0.268 0.000 0.291 239 I C -0.482 175.693 176.117 0.096 0.000 0.992 239 I CA -1.116 60.166 61.300 -0.030 0.000 1.154 239 I CB 1.521 39.457 38.000 -0.107 0.000 1.315 239 I HN 0.303 nan 8.210 nan 0.000 0.448 240 L N 5.952 127.163 121.223 -0.019 0.000 2.536 240 L HA 0.108 4.287 4.340 -0.268 0.000 0.242 240 L C 1.604 178.482 176.870 0.013 0.000 1.280 240 L CA 0.290 55.162 54.840 0.054 0.000 1.221 240 L CB -0.121 41.929 42.059 -0.015 0.000 1.449 240 L HN 0.722 nan 8.230 nan 0.000 0.405 241 S N -1.503 114.251 115.700 0.089 0.000 2.474 241 S HA -0.150 4.159 4.470 -0.268 0.000 0.235 241 S C 1.448 176.046 174.600 -0.004 0.000 0.997 241 S CA 0.789 59.055 58.200 0.110 0.000 0.949 241 S CB -0.248 63.051 63.200 0.165 0.000 0.766 241 S HN 0.688 nan 8.310 nan 0.000 0.517 242 D N 1.381 121.779 120.400 -0.003 0.000 2.312 242 D HA -0.025 4.454 4.640 -0.268 0.000 0.211 242 D C 0.341 176.605 176.300 -0.061 0.000 0.964 242 D CA 0.205 54.189 54.000 -0.027 0.000 0.877 242 D CB -0.393 40.422 40.800 0.024 0.000 0.924 242 D HN 0.334 nan 8.370 nan 0.000 0.515 243 V N 2.537 122.377 119.914 -0.123 0.000 2.408 243 V HA 0.121 4.080 4.120 -0.268 0.000 0.267 243 V C 0.647 176.632 176.094 -0.181 0.000 1.047 243 V CA -0.323 61.833 62.300 -0.240 0.000 0.937 243 V CB 0.988 32.439 31.823 -0.619 0.000 0.999 243 V HN 0.096 nan 8.190 nan 0.000 0.472 244 M N 2.754 122.319 119.600 -0.058 0.000 2.527 244 M HA 0.637 4.956 4.480 -0.268 0.000 0.283 244 M C 1.339 177.740 176.300 0.169 0.000 1.188 244 M CA 0.140 55.461 55.300 0.034 0.000 0.941 244 M CB 0.640 33.249 32.600 0.015 0.000 1.498 244 M HN 0.805 nan 8.290 nan 0.000 0.510 245 G N -0.126 108.751 108.800 0.129 0.000 2.255 245 G HA2 -0.154 3.645 3.960 -0.268 0.000 0.196 245 G HA3 -0.154 3.645 3.960 -0.268 0.000 0.196 245 G C 0.145 175.043 174.900 -0.004 0.000 0.998 245 G CA 0.302 45.462 45.100 0.099 0.000 0.656 245 G HN 0.889 nan 8.290 nan 0.000 0.490 246 S N -0.395 115.350 115.700 0.075 0.000 2.685 246 S HA 0.537 4.847 4.470 -0.268 0.000 0.282 246 S C 0.695 175.324 174.600 0.048 0.000 1.159 246 S CA 0.693 58.889 58.200 -0.007 0.000 0.833 246 S CB 1.509 64.706 63.200 -0.004 0.000 1.151 246 S HN 0.373 nan 8.310 nan 0.000 0.485 247 D N 0.127 120.563 120.400 0.060 0.000 2.317 247 D HA 0.011 4.490 4.640 -0.268 0.000 0.211 247 D C 0.339 176.805 176.300 0.277 0.000 0.966 247 D CA 0.892 54.962 54.000 0.117 0.000 0.876 247 D CB -0.414 40.453 40.800 0.112 0.000 0.927 247 D HN 0.569 nan 8.370 nan 0.000 0.519 248 H N -0.377 118.929 119.070 0.393 0.000 2.525 248 H HA 0.432 4.852 4.556 -0.226 0.000 0.340 248 H C 0.280 175.955 175.328 0.578 0.000 1.168 248 H CA -0.919 55.411 56.048 0.471 0.000 1.247 248 H CB 1.943 31.941 29.762 0.394 0.000 1.568 248 H HN 0.194 nan 8.280 nan 0.000 0.536 249 C N 0.898 120.544 119.300 0.576 0.000 2.401 249 C HA 0.595 4.894 4.460 -0.268 0.000 0.356 249 C C -2.514 172.381 174.990 -0.159 0.000 1.192 249 C CA -2.446 56.687 59.018 0.192 0.000 2.028 249 C CB 1.591 29.463 27.740 0.220 0.000 2.344 249 C HN 0.479 nan 8.230 nan 0.000 0.525 250 P HA 0.501 nan 4.420 nan 0.000 0.274 250 P C -0.572 176.588 177.300 -0.234 0.000 1.237 250 P CA -0.192 62.566 63.100 -0.570 0.000 0.793 250 P CB 0.385 31.592 31.700 -0.821 0.000 0.977 251 I N -2.554 117.943 120.570 -0.122 0.000 2.892 251 I HA 0.917 4.926 4.170 -0.268 0.000 0.306 251 I C -0.348 175.661 176.117 -0.181 0.000 1.078 251 I CA -1.088 60.116 61.300 -0.159 0.000 1.032 251 I CB 2.497 40.486 38.000 -0.018 0.000 1.229 251 I HN 0.332 nan 8.210 nan 0.000 0.435 252 G N 3.316 111.690 108.800 -0.710 0.000 2.519 252 G HA2 0.726 4.525 3.960 -0.268 0.000 0.307 252 G HA3 0.726 4.525 3.960 -0.268 0.000 0.307 252 G C -2.019 172.227 174.900 -1.090 0.000 1.266 252 G CA -0.726 43.625 45.100 -1.250 0.000 0.970 252 G HN 0.648 nan 8.290 nan 0.000 0.481 253 L N -0.065 120.617 121.223 -0.902 0.000 2.455 253 L HA 0.647 4.827 4.340 -0.268 0.000 0.264 253 L C -0.633 176.159 176.870 -0.129 0.000 0.968 253 L CA -0.667 53.799 54.840 -0.624 0.000 0.827 253 L CB 2.453 43.676 42.059 -1.394 0.000 1.317 253 L HN 0.614 nan 8.230 nan 0.000 0.407 254 E N 4.113 124.345 120.200 0.054 0.000 2.133 254 E HA 0.477 4.666 4.350 -0.268 0.000 0.274 254 E C -1.554 174.998 176.600 -0.080 0.000 0.930 254 E CA -0.681 55.734 56.400 0.024 0.000 0.770 254 E CB 1.553 31.263 29.700 0.018 0.000 1.104 254 E HN 0.571 nan 8.360 nan 0.000 0.403 255 I N 3.655 124.171 120.570 -0.088 0.000 2.433 255 I HA 0.212 4.221 4.170 -0.268 0.000 0.292 255 I C -0.465 175.620 176.117 -0.054 0.000 1.001 255 I CA -0.521 60.694 61.300 -0.140 0.000 1.119 255 I CB 1.699 39.568 38.000 -0.218 0.000 1.289 255 I HN 0.560 nan 8.210 nan 0.000 0.438 256 E N 5.770 125.926 120.200 -0.073 0.000 2.354 256 E HA 0.275 4.464 4.350 -0.268 0.000 0.269 256 E C -0.986 175.653 176.600 0.065 0.000 1.036 256 E CA -0.689 55.706 56.400 -0.007 0.000 0.876 256 E CB 0.766 30.452 29.700 -0.024 0.000 1.009 256 E HN 0.489 nan 8.360 nan 0.000 0.416 257 L N 4.112 125.386 121.223 0.085 0.000 2.456 257 L HA 0.072 4.252 4.340 -0.268 0.000 0.272 257 L C 0.243 177.159 176.870 0.076 0.000 1.189 257 L CA 0.474 55.387 54.840 0.122 0.000 0.846 257 L CB 0.135 42.239 42.059 0.076 0.000 1.111 257 L HN 0.528 nan 8.230 nan 0.000 0.475 258 L N 2.790 124.060 121.223 0.079 0.000 2.514 258 L HA 0.045 4.224 4.340 -0.268 0.000 0.280 258 L C 0.297 176.992 176.870 -0.291 0.000 1.223 258 L CA 0.298 55.085 54.840 -0.089 0.000 0.864 258 L CB 0.014 41.998 42.059 -0.127 0.000 1.118 258 L HN 0.643 nan 8.230 nan 0.000 0.494 259 E N 2.489 122.496 120.200 -0.321 0.000 2.183 259 E HA 0.267 4.457 4.350 -0.268 0.000 0.250 259 E C -0.921 175.307 176.600 -0.619 0.000 0.901 259 E CA -0.579 55.612 56.400 -0.349 0.000 0.741 259 E CB 0.914 30.538 29.700 -0.127 0.000 1.182 259 E HN 0.413 nan 8.360 nan 0.000 0.425 260 H N 1.983 120.852 119.070 -0.336 0.000 2.562 260 H HA 0.308 4.703 4.556 -0.268 0.000 0.352 260 H C 0.208 175.204 175.328 -0.552 0.000 1.125 260 H CA 0.184 56.036 56.048 -0.327 0.000 1.379 260 H CB 0.842 30.536 29.762 -0.113 0.000 1.464 260 H HN 0.512 nan 8.280 nan 0.000 0.563 261 H N 0.000 119.174 119.070 0.174 0.000 2.539 261 H HA 0.000 4.395 4.556 -0.268 0.000 0.296 261 H CA 0.000 56.107 56.048 0.099 0.000 1.023 261 H CB 0.000 29.807 29.762 0.074 0.000 1.292 261 H HN 0.000 nan 8.280 nan 0.000 0.496