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 3hg2_1_B DATA FIRST_RESID 32 DATA SEQUENCE LDNGLARTPT MGWLHWERFM cNLDcQEEPD ScISEKLFME MAELMVSEGW DATA SEQUENCE KDAGYEYLCI DDcWMAPQRD SEGRLQADPQ RFPHGIRQLA NYVHSKGLKL DATA SEQUENCE GIYADVGNKT cAGFPGSFGY YDIDAQTFAD WGVDLLKFDG cYCDSLENLA DATA SEQUENCE DGYKHMSLAL NRTGRSIVYS cEWPLYMWPF QKPNYTEIRQ YcNHWRNFAD DATA SEQUENCE IDDSWKSIKS ILDWTSFNQE RIVDVAGPGG WNDPDMLVIG NFGLSWNQQV DATA SEQUENCE TQMALWAIMA APLFMSNDLR HISPQAKALL QDKDVIAINQ DPLGKQGYQL DATA SEQUENCE RQGDNFEVWE RPLSGLAWAV AMINRQEIGG PRSYTIAVAS LGKGVAcNPA DATA SEQUENCE cFITQLLPVK RKLGFYEWTS RLRSHINPTG TVLLQLENTM Q 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.912 176.870 0.069 0.000 1.165 32 L CA 0.000 54.909 54.840 0.114 0.000 0.813 32 L CB 0.000 42.178 42.059 0.198 0.000 0.961 33 D N 2.132 122.550 120.400 0.030 0.000 3.085 33 D HA 0.201 4.841 4.640 0.000 0.000 0.243 33 D C 0.665 176.986 176.300 0.036 0.000 1.232 33 D CA 0.289 54.302 54.000 0.021 0.000 0.913 33 D CB 0.108 40.904 40.800 -0.006 0.000 1.108 33 D HN 0.572 nan 8.370 nan 0.000 0.468 34 N N -0.235 118.502 118.700 0.062 0.000 2.203 34 N HA 0.117 4.857 4.740 0.000 0.000 0.207 34 N C 1.402 176.958 175.510 0.076 0.000 1.130 34 N CA 0.328 53.419 53.050 0.068 0.000 0.861 34 N CB 0.296 38.835 38.487 0.086 0.000 1.005 34 N HN 0.140 nan 8.380 nan 0.000 0.507 35 G N 0.025 108.870 108.800 0.075 0.000 2.184 35 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 35 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 35 G C -0.269 174.698 174.900 0.111 0.000 0.975 35 G CA 0.707 45.855 45.100 0.081 0.000 0.642 35 G HN 0.359 nan 8.290 nan 0.000 0.536 36 L N -0.968 120.335 121.223 0.133 0.000 2.365 36 L HA 0.712 5.052 4.340 0.000 0.000 0.267 36 L C 1.670 178.667 176.870 0.212 0.000 1.033 36 L CA -0.594 54.351 54.840 0.174 0.000 0.802 36 L CB 1.311 43.482 42.059 0.187 0.000 1.267 36 L HN 1.153 nan 8.230 nan 0.000 0.457 37 A N 0.561 123.536 122.820 0.258 0.000 2.640 37 A HA -0.193 4.127 4.320 0.000 0.000 0.300 37 A C 1.529 179.405 177.584 0.487 0.000 1.499 37 A CA 0.576 52.840 52.037 0.378 0.000 0.759 37 A CB -1.174 18.121 19.000 0.491 0.000 1.048 37 A HN 0.742 nan 8.150 nan 0.000 0.450 38 R N 0.032 120.726 120.500 0.324 0.000 2.148 38 R HA -0.019 4.321 4.340 0.000 0.000 0.223 38 R C 1.272 177.841 176.300 0.448 0.000 1.088 38 R CA 1.612 57.898 56.100 0.310 0.000 0.985 38 R CB -1.012 29.397 30.300 0.182 0.000 0.880 38 R HN 1.117 nan 8.270 nan 0.000 0.451 39 T N -1.619 113.110 114.554 0.292 0.000 2.942 39 T HA 0.544 4.894 4.350 0.000 0.000 0.289 39 T C -2.891 171.628 174.700 -0.301 0.000 1.044 39 T CA -2.663 59.454 62.100 0.028 0.000 1.023 39 T CB 2.697 71.515 68.868 -0.082 0.000 1.123 39 T HN -0.238 nan 8.240 nan 0.000 0.512 40 P HA 0.170 nan 4.420 nan 0.000 0.265 40 P C -0.053 176.914 177.300 -0.554 0.000 1.193 40 P CA -0.025 62.388 63.100 -1.145 0.000 0.765 40 P CB -0.077 30.943 31.700 -1.133 0.000 0.823 41 T N 4.430 118.709 114.554 -0.458 0.000 2.928 41 T HA 0.200 4.550 4.350 0.000 0.000 0.305 41 T C 0.472 174.798 174.700 -0.623 0.000 1.035 41 T CA 0.328 62.188 62.100 -0.401 0.000 1.145 41 T CB -0.189 68.505 68.868 -0.289 0.000 0.963 41 T HN 0.284 nan 8.240 nan 0.000 0.545 42 M N 2.269 121.651 119.600 -0.363 0.000 2.383 42 M HA 0.639 5.120 4.480 0.000 0.000 0.325 42 M C 0.575 176.900 176.300 0.043 0.000 1.092 42 M CA -0.401 54.712 55.300 -0.311 0.000 0.961 42 M CB 2.352 34.738 32.600 -0.358 0.000 1.672 42 M HN 0.927 nan 8.290 nan 0.000 0.438 43 G N 1.424 110.373 108.800 0.247 0.000 2.364 43 G HA2 0.360 4.320 3.960 0.000 0.000 0.286 43 G HA3 0.360 4.320 3.960 0.000 0.000 0.286 43 G C -2.933 172.360 174.900 0.656 0.000 1.241 43 G CA -0.703 44.755 45.100 0.596 0.000 0.887 43 G HN 0.725 nan 8.290 nan 0.000 0.484 44 W N -0.023 121.548 121.300 0.453 0.000 2.839 44 W HA 0.764 5.424 4.660 0.000 0.000 0.334 44 W C -1.714 175.004 176.519 0.332 0.000 1.064 44 W CA -0.932 56.579 57.345 0.276 0.000 1.236 44 W CB 2.028 31.541 29.460 0.090 0.000 1.405 44 W HN 0.556 nan 8.180 nan 0.000 0.478 45 L N 6.324 127.372 121.223 -0.292 0.000 2.410 45 L HA 0.325 4.665 4.340 0.000 0.000 0.270 45 L C 1.211 177.641 176.870 -0.734 0.000 0.983 45 L CA -0.497 54.168 54.840 -0.291 0.000 0.822 45 L CB 1.343 43.294 42.059 -0.180 0.000 1.285 45 L HN 0.727 nan 8.230 nan 0.000 0.409 46 H N 3.419 122.248 119.070 -0.401 0.000 2.529 46 H HA -0.103 4.454 4.556 0.000 0.000 0.277 46 H C 1.242 176.602 175.328 0.054 0.000 0.999 46 H CA 0.783 56.659 56.048 -0.287 0.000 1.256 46 H CB -0.004 29.869 29.762 0.184 0.000 1.402 46 H HN 0.838 nan 8.280 nan 0.000 0.566 47 W N 2.537 123.600 121.300 -0.394 0.000 2.332 47 W HA -0.198 4.462 4.660 0.000 0.000 0.321 47 W C 2.180 178.676 176.519 -0.039 0.000 1.219 47 W CA 1.821 59.023 57.345 -0.238 0.000 1.277 47 W CB -0.072 29.241 29.460 -0.246 0.000 1.161 47 W HN 0.275 nan 8.180 nan 0.000 0.476 48 E N 0.804 120.940 120.200 -0.106 0.000 2.077 48 E HA -0.265 4.085 4.350 0.000 0.000 0.193 48 E C 2.133 178.581 176.600 -0.253 0.000 0.989 48 E CA 1.591 57.883 56.400 -0.181 0.000 0.800 48 E CB -0.251 29.414 29.700 -0.058 0.000 0.746 48 E HN 0.138 nan 8.360 nan 0.000 0.452 49 R N -1.096 119.259 120.500 -0.241 0.000 2.140 49 R HA 0.041 4.382 4.340 0.000 0.000 0.213 49 R C 1.794 177.751 176.300 -0.571 0.000 1.059 49 R CA 1.071 56.935 56.100 -0.393 0.000 1.000 49 R CB -0.330 29.687 30.300 -0.472 0.000 0.910 49 R HN 0.124 nan 8.270 nan 0.000 0.455 50 F N -0.623 119.296 119.950 -0.052 0.000 2.680 50 F HA 0.363 4.890 4.527 0.000 0.000 0.290 50 F C 1.164 176.897 175.800 -0.111 0.000 1.114 50 F CA 0.219 58.208 58.000 -0.018 0.000 1.333 50 F CB 0.083 39.114 39.000 0.053 0.000 1.091 50 F HN -0.170 nan 8.300 nan 0.000 0.606 51 M N -0.906 118.591 119.600 -0.172 0.000 7.319 51 M HA -0.417 4.063 4.480 0.000 0.000 0.313 51 M C 0.512 176.680 176.300 -0.220 0.000 0.480 51 M CA 1.626 56.422 55.300 -0.841 0.000 1.311 51 M CB -1.582 30.551 32.600 -0.779 0.000 0.421 51 M HN 0.201 nan 8.290 nan 0.000 0.852 52 c N 2.605 121.131 118.600 -0.123 0.000 2.429 52 c HA 0.350 4.920 4.570 0.000 0.000 0.310 52 c C 0.221 174.398 174.090 0.145 0.000 1.446 52 c CA -0.555 55.895 56.329 0.201 0.000 1.747 52 c CB -1.789 40.932 42.510 0.353 0.000 2.865 52 c HN 0.458 nan 8.230 nan 0.000 0.554 53 N N 1.410 120.171 118.700 0.102 0.000 2.399 53 N HA 0.188 4.929 4.740 0.000 0.000 0.259 53 N C 0.637 176.204 175.510 0.096 0.000 1.160 53 N CA 0.208 53.310 53.050 0.087 0.000 0.946 53 N CB 0.539 39.074 38.487 0.080 0.000 1.156 53 N HN 0.609 nan 8.380 nan 0.000 0.489 54 L N 1.068 122.354 121.223 0.104 0.000 2.616 54 L HA 0.211 4.551 4.340 0.000 0.000 0.229 54 L C 0.432 177.344 176.870 0.070 0.000 1.110 54 L CA -0.001 54.903 54.840 0.106 0.000 0.884 54 L CB 0.082 42.233 42.059 0.154 0.000 1.115 54 L HN 0.310 nan 8.230 nan 0.000 0.481 55 D N -0.185 120.248 120.400 0.054 0.000 2.517 55 D HA 0.101 4.741 4.640 0.000 0.000 0.220 55 D C 0.828 177.141 176.300 0.021 0.000 1.158 55 D CA -0.096 53.925 54.000 0.036 0.000 0.992 55 D CB 0.552 41.371 40.800 0.031 0.000 1.058 55 D HN 0.097 nan 8.370 nan 0.000 0.516 56 c N 2.153 120.761 118.600 0.012 0.000 2.539 56 c HA 0.028 4.598 4.570 0.000 0.000 0.268 56 c C 2.249 176.335 174.090 -0.007 0.000 1.395 56 c CA -0.142 56.182 56.329 -0.007 0.000 1.757 56 c CB -0.291 42.204 42.510 -0.025 0.000 1.851 56 c HN 0.586 nan 8.230 nan 0.000 0.545 57 Q N 0.624 120.424 119.800 0.001 0.000 2.123 57 Q HA 0.001 4.341 4.340 0.000 0.000 0.196 57 Q C 1.913 177.914 176.000 0.000 0.000 0.958 57 Q CA 1.158 56.961 55.803 -0.000 0.000 0.841 57 Q CB -0.199 28.541 28.738 0.003 0.000 0.915 57 Q HN 0.611 nan 8.270 nan 0.000 0.455 58 E N 0.290 120.493 120.200 0.004 0.000 2.389 58 E HA 0.027 4.377 4.350 0.000 0.000 0.199 58 E C -0.002 176.599 176.600 0.003 0.000 0.978 58 E CA 0.340 56.741 56.400 0.002 0.000 0.912 58 E CB 0.729 30.430 29.700 0.002 0.000 0.907 58 E HN 0.205 nan 8.360 nan 0.000 0.494 59 E N 0.907 121.111 120.200 0.008 0.000 3.896 59 E HA 0.146 4.496 4.350 0.000 0.000 0.217 59 E C -1.983 174.625 176.600 0.015 0.000 1.150 59 E CA -1.467 54.941 56.400 0.014 0.000 1.338 59 E CB 1.172 30.884 29.700 0.021 0.000 1.242 59 E HN 0.064 nan 8.360 nan 0.000 0.435 60 P HA -0.122 nan 4.420 nan 0.000 0.218 60 P C 0.617 177.909 177.300 -0.014 0.000 1.149 60 P CA 0.995 64.088 63.100 -0.012 0.000 0.817 60 P CB 0.538 32.229 31.700 -0.015 0.000 0.785 61 D N -0.870 119.540 120.400 0.018 0.000 2.317 61 D HA 0.000 4.640 4.640 0.000 0.000 0.211 61 D C 1.680 178.038 176.300 0.097 0.000 0.966 61 D CA 0.872 54.899 54.000 0.044 0.000 0.876 61 D CB 0.047 40.895 40.800 0.081 0.000 0.927 61 D HN 0.158 nan 8.370 nan 0.000 0.519 62 S N -0.149 115.620 115.700 0.116 0.000 2.506 62 S HA 0.038 4.508 4.470 0.000 0.000 0.219 62 S C 1.091 175.786 174.600 0.157 0.000 1.031 62 S CA -0.379 57.972 58.200 0.252 0.000 0.911 62 S CB 0.492 63.804 63.200 0.187 0.000 0.812 62 S HN 0.462 nan 8.310 nan 0.000 0.497 63 c N 2.579 121.200 118.600 0.035 0.000 2.689 63 c HA 0.444 5.014 4.570 0.000 0.000 0.409 63 c C 0.530 174.575 174.090 -0.074 0.000 1.293 63 c CA -1.284 55.047 56.329 0.004 0.000 2.136 63 c CB -0.913 41.593 42.510 -0.007 0.000 2.719 63 c HN 0.318 nan 8.230 nan 0.000 0.644 64 I N 4.680 125.233 120.570 -0.027 0.000 2.311 64 I HA 0.252 4.422 4.170 0.000 0.000 0.297 64 I C 0.865 176.948 176.117 -0.057 0.000 1.131 64 I CA 0.960 62.251 61.300 -0.014 0.000 1.289 64 I CB -1.046 37.018 38.000 0.106 0.000 1.446 64 I HN 1.002 nan 8.210 nan 0.000 0.524 65 S N 3.947 119.481 115.700 -0.276 0.000 2.632 65 S HA 0.442 4.913 4.470 0.000 0.000 0.289 65 S C 0.816 174.981 174.600 -0.726 0.000 1.115 65 S CA -0.770 57.030 58.200 -0.666 0.000 0.889 65 S CB 2.225 65.200 63.200 -0.375 0.000 1.116 65 S HN 0.607 nan 8.310 nan 0.000 0.486 66 E N 1.179 120.784 120.200 -0.991 0.000 2.153 66 E HA -0.156 4.194 4.350 0.000 0.000 0.194 66 E C 1.373 177.856 176.600 -0.194 0.000 0.988 66 E CA 0.822 56.989 56.400 -0.387 0.000 0.811 66 E CB -0.338 29.233 29.700 -0.215 0.000 0.746 66 E HN 0.640 nan 8.360 nan 0.000 0.466 67 K N 0.390 120.644 120.400 -0.244 0.000 2.057 67 K HA -0.134 4.186 4.320 0.000 0.000 0.207 67 K C 2.224 178.694 176.600 -0.217 0.000 1.049 67 K CA 1.208 57.369 56.287 -0.209 0.000 0.931 67 K CB -0.241 32.151 32.500 -0.180 0.000 0.714 67 K HN 0.115 nan 8.250 nan 0.000 0.440 68 L N 0.461 121.520 121.223 -0.275 0.000 2.017 68 L HA -0.148 4.192 4.340 0.000 0.000 0.208 68 L C 1.955 178.540 176.870 -0.474 0.000 1.073 68 L CA 1.691 56.275 54.840 -0.428 0.000 0.745 68 L CB -0.375 41.309 42.059 -0.624 0.000 0.894 68 L HN 0.018 nan 8.230 nan 0.000 0.432 69 F N -1.165 118.653 119.950 -0.220 0.000 2.186 69 F HA -0.162 4.365 4.527 0.000 0.000 0.299 69 F C 2.369 178.090 175.800 -0.131 0.000 1.090 69 F CA 1.416 59.331 58.000 -0.142 0.000 1.307 69 F CB -0.536 38.469 39.000 0.009 0.000 1.019 69 F HN 0.025 nan 8.300 nan 0.000 0.489 70 M N -0.321 119.275 119.600 -0.006 0.000 2.065 70 M HA -0.259 4.221 4.480 0.000 0.000 0.259 70 M C 2.302 178.600 176.300 -0.004 0.000 1.069 70 M CA 1.855 57.109 55.300 -0.077 0.000 1.110 70 M CB -0.580 31.782 32.600 -0.397 0.000 1.328 70 M HN 0.132 nan 8.290 nan 0.000 0.405 71 E N -0.047 120.082 120.200 -0.119 0.000 2.077 71 E HA -0.230 4.120 4.350 0.000 0.000 0.193 71 E C 1.944 178.440 176.600 -0.174 0.000 0.989 71 E CA 1.284 57.609 56.400 -0.125 0.000 0.800 71 E CB 0.042 29.646 29.700 -0.159 0.000 0.746 71 E HN 0.263 nan 8.360 nan 0.000 0.452 72 M N 0.407 119.823 119.600 -0.307 0.000 2.159 72 M HA -0.121 4.360 4.480 0.000 0.000 0.263 72 M C 1.995 178.113 176.300 -0.304 0.000 1.063 72 M CA 1.591 56.601 55.300 -0.482 0.000 1.110 72 M CB -0.392 31.646 32.600 -0.937 0.000 1.374 72 M HN 0.164 nan 8.290 nan 0.000 0.411 73 A N -0.657 122.089 122.820 -0.123 0.000 1.902 73 A HA -0.195 4.125 4.320 0.000 0.000 0.217 73 A C 2.029 179.612 177.584 -0.001 0.000 1.181 73 A CA 1.888 53.920 52.037 -0.008 0.000 0.623 73 A CB -0.776 18.296 19.000 0.121 0.000 0.818 73 A HN 0.616 nan 8.150 nan 0.000 0.443 74 E N -0.273 119.940 120.200 0.022 0.000 2.077 74 E HA -0.169 4.181 4.350 0.000 0.000 0.193 74 E C 1.884 178.489 176.600 0.007 0.000 0.989 74 E CA 1.291 57.700 56.400 0.015 0.000 0.800 74 E CB -0.293 29.427 29.700 0.034 0.000 0.746 74 E HN 0.614 nan 8.360 nan 0.000 0.452 75 L N 0.214 121.428 121.223 -0.016 0.000 2.217 75 L HA -0.107 4.233 4.340 0.000 0.000 0.211 75 L C 2.482 179.458 176.870 0.176 0.000 1.107 75 L CA 0.622 55.486 54.840 0.040 0.000 0.783 75 L CB -0.160 41.889 42.059 -0.017 0.000 0.919 75 L HN 0.191 nan 8.230 nan 0.000 0.442 76 M N -1.210 118.450 119.600 0.100 0.000 2.108 76 M HA -0.214 4.266 4.480 0.000 0.000 0.261 76 M C 2.200 178.644 176.300 0.239 0.000 1.066 76 M CA 1.496 56.932 55.300 0.226 0.000 1.107 76 M CB -0.239 32.410 32.600 0.082 0.000 1.356 76 M HN 0.099 nan 8.290 nan 0.000 0.406 77 V N -0.312 119.671 119.914 0.116 0.000 2.273 77 V HA -0.200 3.920 4.120 0.000 0.000 0.242 77 V C 2.420 178.544 176.094 0.051 0.000 1.035 77 V CA 2.101 64.443 62.300 0.069 0.000 1.013 77 V CB -0.727 31.107 31.823 0.018 0.000 0.652 77 V HN 0.590 nan 8.190 nan 0.000 0.452 78 S N -0.452 115.272 115.700 0.041 0.000 2.447 78 S HA -0.103 4.367 4.470 0.000 0.000 0.233 78 S C 1.408 176.006 174.600 -0.003 0.000 1.006 78 S CA 1.077 59.285 58.200 0.013 0.000 0.957 78 S CB -0.218 62.987 63.200 0.009 0.000 0.773 78 S HN 0.608 nan 8.310 nan 0.000 0.507 79 E N 0.578 120.791 120.200 0.020 0.000 2.499 79 E HA 0.288 4.638 4.350 0.000 0.000 0.199 79 E C 1.080 177.457 176.600 -0.373 0.000 1.016 79 E CA 0.343 56.687 56.400 -0.094 0.000 0.933 79 E CB 0.267 30.003 29.700 0.059 0.000 1.050 79 E HN 0.660 nan 8.360 nan 0.000 0.462 80 G N 0.777 109.449 108.800 -0.214 0.000 2.159 80 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 80 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 80 G C 0.788 175.575 174.900 -0.188 0.000 0.977 80 G CA 0.433 45.397 45.100 -0.227 0.000 0.652 80 G HN 0.363 nan 8.290 nan 0.000 0.531 81 W N 0.323 121.669 121.300 0.076 0.000 2.379 81 W HA 0.142 4.802 4.660 0.000 0.000 0.307 81 W C 2.587 179.250 176.519 0.241 0.000 1.200 81 W CA 1.524 58.966 57.345 0.162 0.000 1.297 81 W CB -0.208 29.293 29.460 0.067 0.000 1.140 81 W HN 0.303 nan 8.180 nan 0.000 0.507 82 K N 0.586 121.196 120.400 0.350 0.000 2.057 82 K HA -0.208 4.112 4.320 0.000 0.000 0.207 82 K C 1.440 178.127 176.600 0.145 0.000 1.049 82 K CA 2.032 58.456 56.287 0.227 0.000 0.931 82 K CB -0.337 32.250 32.500 0.146 0.000 0.714 82 K HN -0.027 nan 8.250 nan 0.000 0.440 83 D N 0.270 120.729 120.400 0.097 0.000 2.149 83 D HA -0.155 4.485 4.640 0.000 0.000 0.198 83 D C 1.622 177.949 176.300 0.045 0.000 0.990 83 D CA 1.371 55.398 54.000 0.045 0.000 0.839 83 D CB -0.157 40.647 40.800 0.007 0.000 0.948 83 D HN 0.358 nan 8.370 nan 0.000 0.460 84 A N -0.717 122.157 122.820 0.090 0.000 2.119 84 A HA 0.324 4.644 4.320 0.000 0.000 0.217 84 A C 1.878 179.455 177.584 -0.013 0.000 1.153 84 A CA 1.701 53.786 52.037 0.081 0.000 0.692 84 A CB -0.006 19.118 19.000 0.207 0.000 0.799 84 A HN 0.329 nan 8.150 nan 0.000 0.458 85 G N -3.147 105.660 108.800 0.010 0.000 2.260 85 G HA2 -0.159 3.801 3.960 0.000 0.000 0.179 85 G HA3 -0.159 3.801 3.960 0.000 0.000 0.179 85 G C -0.114 174.727 174.900 -0.098 0.000 1.002 85 G CA -0.162 44.880 45.100 -0.095 0.000 0.677 85 G HN 0.310 nan 8.290 nan 0.000 0.486 86 Y N 1.644 122.049 120.300 0.175 0.000 2.640 86 Y HA 0.481 5.031 4.550 0.000 0.000 0.355 86 Y C 1.457 177.485 175.900 0.212 0.000 1.088 86 Y CA 0.470 58.697 58.100 0.212 0.000 1.443 86 Y CB 1.085 39.715 38.460 0.283 0.000 1.224 86 Y HN 0.284 nan 8.280 nan 0.000 0.516 87 E N 1.839 122.230 120.200 0.318 0.000 2.244 87 E HA 0.044 4.394 4.350 0.000 0.000 0.196 87 E C -0.832 175.862 176.600 0.157 0.000 0.939 87 E CA 0.506 57.020 56.400 0.189 0.000 0.884 87 E CB 0.152 29.913 29.700 0.101 0.000 0.850 87 E HN 0.541 nan 8.360 nan 0.000 0.481 88 Y N 0.750 121.227 120.300 0.295 0.000 2.404 88 Y HA 0.321 4.872 4.550 0.000 0.000 0.344 88 Y C -0.456 175.689 175.900 0.409 0.000 0.970 88 Y CA -1.046 57.263 58.100 0.347 0.000 1.180 88 Y CB 1.014 39.735 38.460 0.435 0.000 1.138 88 Y HN 0.011 nan 8.280 nan 0.000 0.510 89 L N 5.090 126.571 121.223 0.430 0.000 2.278 89 L HA 0.451 4.792 4.340 0.000 0.000 0.287 89 L C -0.996 176.159 176.870 0.475 0.000 1.072 89 L CA -0.226 54.896 54.840 0.471 0.000 0.819 89 L CB -0.181 42.070 42.059 0.320 0.000 1.176 89 L HN 0.693 nan 8.230 nan 0.000 0.435 90 C N 6.014 125.666 119.300 0.587 0.000 2.345 90 C HA 0.537 4.997 4.460 0.000 0.000 0.323 90 C C 0.250 175.514 174.990 0.457 0.000 1.276 90 C CA -1.216 58.028 59.018 0.378 0.000 1.543 90 C CB 0.520 28.388 27.740 0.212 0.000 2.211 90 C HN 0.684 nan 8.230 nan 0.000 0.493 91 I N 3.131 123.800 120.570 0.165 0.000 2.395 91 I HA 0.215 4.385 4.170 0.000 0.000 0.289 91 I C 0.695 176.943 176.117 0.218 0.000 1.023 91 I CA 0.452 61.853 61.300 0.168 0.000 1.350 91 I CB 0.378 38.118 38.000 -0.433 0.000 1.409 91 I HN 0.686 nan 8.210 nan 0.000 0.507 92 D N 3.756 124.305 120.400 0.247 0.000 2.481 92 D HA 0.081 4.721 4.640 0.000 0.000 0.283 92 D C -0.428 175.854 176.300 -0.029 0.000 1.192 92 D CA -0.354 53.604 54.000 -0.071 0.000 1.100 92 D CB 0.925 41.473 40.800 -0.421 0.000 1.166 92 D HN 0.437 nan 8.370 nan 0.000 0.584 93 D N -1.082 118.911 120.400 -0.678 0.000 2.368 93 D HA 0.057 4.697 4.640 0.000 0.000 0.240 93 D C -0.024 176.375 176.300 0.165 0.000 1.169 93 D CA 0.137 53.758 54.000 -0.632 0.000 0.906 93 D CB 0.279 40.511 40.800 -0.948 0.000 1.187 93 D HN 0.503 nan 8.370 nan 0.000 0.435 94 c N 2.263 120.842 118.600 -0.034 0.000 4.633 94 c HA -0.097 4.474 4.570 0.000 0.000 0.293 94 c C 1.370 175.379 174.090 -0.135 0.000 1.226 94 c CA -0.011 56.191 56.329 -0.211 0.000 2.186 94 c CB -2.408 40.211 42.510 0.181 0.000 1.230 94 c HN 0.779 nan 8.230 nan 0.000 0.751 95 W N -1.352 119.799 121.300 -0.248 0.000 3.013 95 W HA 0.475 5.135 4.660 0.000 0.000 0.280 95 W C 0.621 176.887 176.519 -0.420 0.000 1.249 95 W CA -0.324 56.805 57.345 -0.359 0.000 1.577 95 W CB -0.637 28.500 29.460 -0.537 0.000 1.057 95 W HN 0.341 nan 8.180 nan 0.000 0.613 96 M N 1.942 120.874 119.600 -1.114 0.000 2.241 96 M HA 0.418 4.898 4.480 0.000 0.000 0.335 96 M C 0.710 176.733 176.300 -0.461 0.000 1.122 96 M CA -0.166 54.529 55.300 -1.008 0.000 1.164 96 M CB 1.156 33.131 32.600 -1.041 0.000 1.459 96 M HN -0.115 nan 8.290 nan 0.000 0.461 97 A N 2.958 125.659 122.820 -0.199 0.000 2.386 97 A HA 0.298 4.618 4.320 0.000 0.000 0.248 97 A C -1.808 175.832 177.584 0.092 0.000 1.082 97 A CA -1.265 50.765 52.037 -0.011 0.000 0.789 97 A CB -0.475 18.534 19.000 0.015 0.000 1.025 97 A HN 0.636 nan 8.150 nan 0.000 0.490 98 P HA -0.123 nan 4.420 nan 0.000 0.216 98 P C 0.019 177.348 177.300 0.048 0.000 1.150 98 P CA 1.390 64.583 63.100 0.155 0.000 0.843 98 P CB 0.157 31.903 31.700 0.077 0.000 0.787 99 Q N -1.364 118.445 119.800 0.015 0.000 2.458 99 Q HA 0.393 4.733 4.340 0.000 0.000 0.282 99 Q C -0.002 175.973 176.000 -0.042 0.000 1.106 99 Q CA -0.859 54.928 55.803 -0.026 0.000 0.814 99 Q CB 1.366 30.089 28.738 -0.024 0.000 1.425 99 Q HN 0.062 nan 8.270 nan 0.000 0.437 100 R N 0.951 121.401 120.500 -0.084 0.000 2.679 100 R HA 0.115 4.455 4.340 0.000 0.000 0.269 100 R C 0.263 176.537 176.300 -0.044 0.000 1.076 100 R CA -0.305 55.736 56.100 -0.097 0.000 1.160 100 R CB 0.216 30.395 30.300 -0.201 0.000 1.054 100 R HN 0.677 nan 8.270 nan 0.000 0.507 101 D N 0.024 120.412 120.400 -0.019 0.000 2.356 101 D HA -0.090 4.550 4.640 0.000 0.000 0.258 101 D C 0.785 177.083 176.300 -0.004 0.000 1.279 101 D CA -0.152 53.850 54.000 0.003 0.000 1.016 101 D CB 0.120 40.938 40.800 0.029 0.000 1.107 101 D HN 0.434 nan 8.370 nan 0.000 0.544 102 S N -1.809 113.894 115.700 0.006 0.000 2.507 102 S HA -0.128 4.342 4.470 0.000 0.000 0.235 102 S C 1.128 175.730 174.600 0.004 0.000 0.988 102 S CA 0.607 58.810 58.200 0.005 0.000 0.944 102 S CB -0.527 62.677 63.200 0.007 0.000 0.762 102 S HN 0.570 nan 8.310 nan 0.000 0.526 103 E N 0.484 120.685 120.200 0.002 0.000 2.472 103 E HA 0.273 4.623 4.350 0.000 0.000 0.196 103 E C 1.139 177.742 176.600 0.004 0.000 1.033 103 E CA 0.178 56.578 56.400 0.000 0.000 0.886 103 E CB 0.133 29.830 29.700 -0.005 0.000 0.944 103 E HN 0.680 nan 8.360 nan 0.000 0.492 104 G N 2.391 111.186 108.800 -0.008 0.000 2.143 104 G HA2 -0.305 3.655 3.960 0.000 0.000 0.249 104 G HA3 -0.305 3.655 3.960 0.000 0.000 0.249 104 G C 0.089 174.916 174.900 -0.122 0.000 0.981 104 G CA 0.016 45.105 45.100 -0.020 0.000 0.665 104 G HN 0.128 nan 8.290 nan 0.000 0.528 105 R N -0.464 119.979 120.500 -0.096 0.000 2.457 105 R HA 0.641 4.981 4.340 0.000 0.000 0.284 105 R C 0.882 177.126 176.300 -0.093 0.000 1.024 105 R CA -0.821 55.201 56.100 -0.130 0.000 1.025 105 R CB 0.996 31.234 30.300 -0.104 0.000 1.063 105 R HN 0.222 nan 8.270 nan 0.000 0.493 106 L N 2.207 123.379 121.223 -0.085 0.000 2.483 106 L HA 0.030 4.371 4.340 0.000 0.000 0.276 106 L C 0.424 177.483 176.870 0.316 0.000 1.213 106 L CA 0.566 55.450 54.840 0.074 0.000 0.843 106 L CB 0.175 42.354 42.059 0.200 0.000 1.107 106 L HN 0.427 nan 8.230 nan 0.000 0.487 107 Q N 1.205 121.145 119.800 0.233 0.000 2.394 107 Q HA 0.638 4.978 4.340 0.000 0.000 0.273 107 Q C -0.713 175.407 176.000 0.200 0.000 1.089 107 Q CA -0.898 55.071 55.803 0.275 0.000 0.812 107 Q CB 2.376 31.192 28.738 0.130 0.000 1.353 107 Q HN 0.750 nan 8.270 nan 0.000 0.438 108 A N 1.258 124.208 122.820 0.217 0.000 2.351 108 A HA 0.156 4.476 4.320 0.000 0.000 0.257 108 A C -0.422 177.209 177.584 0.079 0.000 1.087 108 A CA -0.271 51.843 52.037 0.127 0.000 0.798 108 A CB 0.238 19.211 19.000 -0.044 0.000 1.033 108 A HN 0.812 nan 8.150 nan 0.000 0.488 109 D N 1.550 122.010 120.400 0.099 0.000 2.487 109 D HA 0.131 4.771 4.640 0.000 0.000 0.243 109 D C -1.163 175.235 176.300 0.165 0.000 1.154 109 D CA -0.751 53.331 54.000 0.138 0.000 0.876 109 D CB 0.846 41.757 40.800 0.185 0.000 1.161 109 D HN 0.211 nan 8.370 nan 0.000 0.478 110 P HA -0.161 nan 4.420 nan 0.000 0.217 110 P C 0.856 178.182 177.300 0.043 0.000 1.150 110 P CA 1.203 64.339 63.100 0.060 0.000 0.832 110 P CB 0.318 32.041 31.700 0.037 0.000 0.787 111 Q N -0.468 119.362 119.800 0.050 0.000 2.137 111 Q HA 0.033 4.373 4.340 0.000 0.000 0.198 111 Q C 2.386 178.388 176.000 0.004 0.000 0.960 111 Q CA 1.332 57.148 55.803 0.022 0.000 0.847 111 Q CB -0.290 28.463 28.738 0.025 0.000 0.915 111 Q HN 0.244 nan 8.270 nan 0.000 0.448 112 R N -1.441 119.082 120.500 0.040 0.000 2.189 112 R HA 0.162 4.502 4.340 0.000 0.000 0.203 112 R C -0.068 176.066 176.300 -0.277 0.000 1.012 112 R CA 0.414 56.467 56.100 -0.078 0.000 1.015 112 R CB 0.491 30.789 30.300 -0.003 0.000 0.938 112 R HN 0.117 nan 8.270 nan 0.000 0.472 113 F N 1.144 121.099 119.950 0.008 0.000 2.597 113 F HA 0.302 4.829 4.527 0.000 0.000 0.336 113 F C -1.681 174.100 175.800 -0.031 0.000 1.432 113 F CA -2.069 55.930 58.000 -0.002 0.000 1.120 113 F CB 1.518 40.516 39.000 -0.002 0.000 1.253 113 F HN -0.142 nan 8.300 nan 0.000 0.546 114 P HA -0.165 nan 4.420 nan 0.000 0.221 114 P C 0.689 177.859 177.300 -0.216 0.000 1.145 114 P CA 1.673 64.708 63.100 -0.108 0.000 0.795 114 P CB 0.060 31.629 31.700 -0.218 0.000 0.775 115 H N -1.271 117.804 119.070 0.008 0.000 2.551 115 H HA 0.384 4.940 4.556 0.000 0.000 0.271 115 H C 1.274 176.582 175.328 -0.034 0.000 0.984 115 H CA 0.701 56.741 56.048 -0.014 0.000 1.164 115 H CB -0.094 29.646 29.762 -0.037 0.000 1.437 115 H HN 0.179 nan 8.280 nan 0.000 0.550 116 G N 0.445 109.272 108.800 0.045 0.000 2.795 116 G HA2 -0.229 3.731 3.960 0.000 0.000 0.664 116 G HA3 -0.229 3.731 3.960 0.000 0.000 0.664 116 G C 0.538 175.284 174.900 -0.256 0.000 1.381 116 G CA -0.211 44.817 45.100 -0.120 0.000 0.853 116 G HN 0.128 nan 8.290 nan 0.000 0.545 117 I N 0.230 120.401 120.570 -0.666 0.000 2.500 117 I HA -0.044 4.126 4.170 0.000 0.000 0.252 117 I C 2.832 178.662 176.117 -0.478 0.000 1.142 117 I CA 1.818 62.670 61.300 -0.746 0.000 1.451 117 I CB -1.022 36.188 38.000 -1.318 0.000 1.093 117 I HN 0.688 nan 8.210 nan 0.000 0.430 118 R N 1.885 122.098 120.500 -0.478 0.000 2.094 118 R HA -0.205 4.135 4.340 0.000 0.000 0.239 118 R C 2.155 178.438 176.300 -0.027 0.000 1.137 118 R CA 1.898 57.945 56.100 -0.088 0.000 0.943 118 R CB -0.517 29.818 30.300 0.058 0.000 0.850 118 R HN 0.411 nan 8.270 nan 0.000 0.433 119 Q N -0.621 119.158 119.800 -0.035 0.000 2.245 119 Q HA -0.055 4.286 4.340 0.000 0.000 0.201 119 Q C 1.891 177.889 176.000 -0.003 0.000 0.955 119 Q CA 0.944 56.752 55.803 0.008 0.000 0.870 119 Q CB -0.049 28.706 28.738 0.029 0.000 0.945 119 Q HN 0.253 nan 8.270 nan 0.000 0.461 120 L N 0.568 121.761 121.223 -0.050 0.000 2.056 120 L HA -0.051 4.289 4.340 0.000 0.000 0.207 120 L C 2.111 178.948 176.870 -0.056 0.000 1.078 120 L CA 1.822 56.639 54.840 -0.039 0.000 0.749 120 L CB -0.683 41.338 42.059 -0.065 0.000 0.901 120 L HN 0.085 nan 8.230 nan 0.000 0.433 121 A N -0.444 122.295 122.820 -0.136 0.000 1.898 121 A HA -0.201 4.119 4.320 0.000 0.000 0.216 121 A C 2.071 179.428 177.584 -0.378 0.000 1.181 121 A CA 1.697 53.553 52.037 -0.301 0.000 0.620 121 A CB -0.768 18.140 19.000 -0.154 0.000 0.819 121 A HN 0.562 nan 8.150 nan 0.000 0.442 122 N N -1.147 117.515 118.700 -0.063 0.000 2.061 122 N HA -0.211 4.529 4.740 0.000 0.000 0.193 122 N C 1.563 177.095 175.510 0.037 0.000 1.030 122 N CA 1.864 54.946 53.050 0.053 0.000 0.856 122 N CB -0.728 37.811 38.487 0.087 0.000 1.023 122 N HN 0.664 nan 8.380 nan 0.000 0.424 123 Y N 1.486 121.737 120.300 -0.080 0.000 2.181 123 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 123 Y C 2.239 178.097 175.900 -0.070 0.000 1.146 123 Y CA 1.209 59.270 58.100 -0.065 0.000 1.164 123 Y CB -0.312 38.105 38.460 -0.071 0.000 0.982 123 Y HN -0.171 nan 8.280 nan 0.000 0.515 124 V N -0.053 119.842 119.914 -0.032 0.000 2.427 124 V HA -0.334 3.786 4.120 0.000 0.000 0.248 124 V C 1.975 178.010 176.094 -0.098 0.000 1.051 124 V CA 2.467 64.709 62.300 -0.096 0.000 1.048 124 V CB -0.816 30.948 31.823 -0.098 0.000 0.666 124 V HN 0.535 nan 8.190 nan 0.000 0.456 125 H N 0.229 119.284 119.070 -0.025 0.000 2.423 125 H HA -0.102 4.455 4.556 0.000 0.000 0.297 125 H C 2.480 177.770 175.328 -0.063 0.000 1.075 125 H CA 1.268 57.295 56.048 -0.034 0.000 1.342 125 H CB -0.014 29.743 29.762 -0.007 0.000 1.395 125 H HN 0.581 nan 8.280 nan 0.000 0.530 126 S N 0.771 116.474 115.700 0.005 0.000 2.423 126 S HA -0.088 4.382 4.470 0.000 0.000 0.231 126 S C 1.673 176.206 174.600 -0.111 0.000 1.014 126 S CA 0.762 58.923 58.200 -0.064 0.000 0.965 126 S CB 0.060 63.191 63.200 -0.116 0.000 0.785 126 S HN 0.219 nan 8.310 nan 0.000 0.495 127 K N 0.908 121.216 120.400 -0.155 0.000 2.444 127 K HA 0.227 4.547 4.320 0.000 0.000 0.193 127 K C 1.351 177.923 176.600 -0.047 0.000 1.024 127 K CA 0.607 56.816 56.287 -0.129 0.000 1.077 127 K CB -0.352 32.041 32.500 -0.178 0.000 0.833 127 K HN 0.624 nan 8.250 nan 0.000 0.517 128 G N 1.491 110.283 108.800 -0.015 0.000 2.136 128 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 128 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 128 G C 0.053 174.963 174.900 0.018 0.000 0.989 128 G CA 0.178 45.283 45.100 0.007 0.000 0.682 128 G HN 0.221 nan 8.290 nan 0.000 0.522 129 L N -0.905 120.336 121.223 0.030 0.000 2.335 129 L HA 0.731 5.071 4.340 0.000 0.000 0.268 129 L C 0.698 177.598 176.870 0.050 0.000 1.016 129 L CA -1.114 53.741 54.840 0.025 0.000 0.805 129 L CB 1.272 43.355 42.059 0.041 0.000 1.311 129 L HN -0.030 nan 8.230 nan 0.000 0.456 130 K N 0.814 121.178 120.400 -0.061 0.000 2.281 130 K HA 0.608 4.928 4.320 0.000 0.000 0.242 130 K C -1.487 175.141 176.600 0.047 0.000 0.971 130 K CA -0.901 55.344 56.287 -0.069 0.000 0.834 130 K CB 2.436 34.598 32.500 -0.564 0.000 1.181 130 K HN 0.195 nan 8.250 nan 0.000 0.435 131 L N 0.972 122.270 121.223 0.125 0.000 2.305 131 L HA 0.460 4.800 4.340 0.000 0.000 0.284 131 L C -0.364 176.609 176.870 0.172 0.000 1.013 131 L CA 0.061 54.966 54.840 0.108 0.000 0.819 131 L CB 1.445 43.483 42.059 -0.036 0.000 1.227 131 L HN 0.720 nan 8.230 nan 0.000 0.417 132 G N 5.110 114.025 108.800 0.193 0.000 2.367 132 G HA2 0.597 4.558 3.960 0.000 0.000 0.314 132 G HA3 0.597 4.558 3.960 0.000 0.000 0.314 132 G C -1.012 173.853 174.900 -0.059 0.000 1.130 132 G CA -0.355 44.825 45.100 0.133 0.000 0.864 132 G HN 0.691 nan 8.290 nan 0.000 0.486 133 I N -0.114 120.362 120.570 -0.155 0.000 3.322 133 I HA 0.727 4.897 4.170 0.000 0.000 0.313 133 I C -1.636 174.419 176.117 -0.102 0.000 1.129 133 I CA -1.586 59.520 61.300 -0.323 0.000 0.963 133 I CB 2.661 40.268 38.000 -0.656 0.000 1.273 133 I HN 0.534 nan 8.210 nan 0.000 0.473 134 Y N 2.630 122.866 120.300 -0.107 0.000 2.442 134 Y HA 0.793 5.343 4.550 0.000 0.000 0.344 134 Y C -0.971 175.189 175.900 0.432 0.000 0.976 134 Y CA -0.356 57.851 58.100 0.178 0.000 1.040 134 Y CB 1.660 40.250 38.460 0.217 0.000 1.228 134 Y HN 0.652 nan 8.280 nan 0.000 0.451 135 A N 4.146 126.926 122.820 -0.067 0.000 2.567 135 A HA 0.573 4.893 4.320 0.000 0.000 0.289 135 A C -2.082 175.326 177.584 -0.293 0.000 1.177 135 A CA -0.723 51.417 52.037 0.172 0.000 0.694 135 A CB 1.930 21.332 19.000 0.671 0.000 1.292 135 A HN 0.705 nan 8.150 nan 0.000 0.425 136 D N -0.349 119.922 120.400 -0.214 0.000 2.738 136 D HA 0.334 4.974 4.640 0.000 0.000 0.237 136 D C 0.333 176.200 176.300 -0.720 0.000 1.123 136 D CA -0.328 53.330 54.000 -0.570 0.000 0.856 136 D CB 2.515 43.188 40.800 -0.212 0.000 1.552 136 D HN 0.244 nan 8.370 nan 0.000 0.480 137 V N 3.196 122.423 119.914 -1.144 0.000 2.667 137 V HA 0.088 4.208 4.120 0.000 0.000 0.252 137 V C 1.286 177.282 176.094 -0.162 0.000 1.065 137 V CA 1.983 63.832 62.300 -0.752 0.000 1.083 137 V CB -0.171 31.021 31.823 -1.052 0.000 0.692 137 V HN 0.582 nan 8.190 nan 0.000 0.468 138 G N -0.893 107.786 108.800 -0.202 0.000 2.494 138 G HA2 0.057 4.017 3.960 0.000 0.000 0.270 138 G HA3 0.057 4.017 3.960 0.000 0.000 0.270 138 G C 0.627 175.542 174.900 0.025 0.000 1.423 138 G CA 0.101 45.156 45.100 -0.076 0.000 1.055 138 G HN 0.298 nan 8.290 nan 0.000 0.536 139 N N -0.473 118.245 118.700 0.030 0.000 2.354 139 N HA 0.038 4.779 4.740 0.000 0.000 0.179 139 N C 0.464 175.973 175.510 -0.002 0.000 1.021 139 N CA 0.866 53.944 53.050 0.047 0.000 0.887 139 N CB 0.157 38.648 38.487 0.007 0.000 0.974 139 N HN 0.368 nan 8.380 nan 0.000 0.437 140 K N -0.366 120.033 120.400 -0.002 0.000 2.443 140 K HA 0.257 4.577 4.320 0.000 0.000 0.251 140 K C -0.180 176.502 176.600 0.138 0.000 0.972 140 K CA -0.650 55.620 56.287 -0.028 0.000 0.833 140 K CB 2.016 34.325 32.500 -0.318 0.000 1.317 140 K HN -0.053 nan 8.250 nan 0.000 0.441 141 T N -2.511 112.142 114.554 0.166 0.000 2.701 141 T HA 0.019 4.369 4.350 0.000 0.000 0.303 141 T C 1.391 176.286 174.700 0.325 0.000 1.030 141 T CA -0.484 61.777 62.100 0.269 0.000 1.010 141 T CB 0.413 69.524 68.868 0.406 0.000 1.007 141 T HN 0.673 nan 8.240 nan 0.000 0.532 142 c N 0.779 119.551 118.600 0.286 0.000 2.419 142 c HA 0.143 4.713 4.570 0.000 0.000 0.281 142 c C 3.064 177.322 174.090 0.281 0.000 1.336 142 c CA 0.717 57.191 56.329 0.242 0.000 1.770 142 c CB -2.001 40.586 42.510 0.129 0.000 1.929 142 c HN 0.993 nan 8.230 nan 0.000 0.509 143 A N -0.837 122.145 122.820 0.269 0.000 2.238 143 A HA 0.461 4.782 4.320 0.000 0.000 0.210 143 A C 1.695 179.357 177.584 0.130 0.000 1.179 143 A CA 1.165 53.375 52.037 0.289 0.000 0.827 143 A CB -0.438 18.822 19.000 0.433 0.000 0.856 143 A HN 1.165 nan 8.150 nan 0.000 0.488 144 G N -2.018 106.827 108.800 0.075 0.000 2.148 144 G HA2 -0.181 3.779 3.960 0.000 0.000 0.203 144 G HA3 -0.181 3.779 3.960 0.000 0.000 0.203 144 G C -0.100 174.574 174.900 -0.377 0.000 0.993 144 G CA -0.084 44.894 45.100 -0.203 0.000 0.661 144 G HN 0.268 nan 8.290 nan 0.000 0.518 145 F N 0.596 120.526 119.950 -0.033 0.000 2.408 145 F HA 0.599 5.126 4.527 0.000 0.000 0.325 145 F C -1.669 174.076 175.800 -0.092 0.000 1.082 145 F CA -2.567 55.383 58.000 -0.084 0.000 1.032 145 F CB 0.763 39.687 39.000 -0.127 0.000 1.259 145 F HN -0.206 nan 8.300 nan 0.000 0.503 146 P HA 0.034 nan 4.420 nan 0.000 0.260 146 P C -0.162 177.136 177.300 -0.003 0.000 1.172 146 P CA 0.220 63.300 63.100 -0.034 0.000 0.760 146 P CB 0.114 31.753 31.700 -0.103 0.000 0.773 147 G N 1.583 110.381 108.800 -0.003 0.000 2.502 147 G HA2 0.268 4.228 3.960 0.000 0.000 0.305 147 G HA3 0.268 4.228 3.960 0.000 0.000 0.305 147 G C 0.725 175.652 174.900 0.044 0.000 1.190 147 G CA -0.408 44.714 45.100 0.036 0.000 0.933 147 G HN 0.342 nan 8.290 nan 0.000 0.503 148 S N -0.537 115.219 115.700 0.094 0.000 2.524 148 S HA 0.087 4.557 4.470 0.000 0.000 0.216 148 S C 0.582 175.015 174.600 -0.278 0.000 0.987 148 S CA -0.480 57.771 58.200 0.085 0.000 0.909 148 S CB -0.198 63.255 63.200 0.421 0.000 0.781 148 S HN 0.464 nan 8.310 nan 0.000 0.521 149 F N 2.836 122.586 119.950 -0.333 0.000 2.612 149 F HA 0.369 4.896 4.527 0.000 0.000 0.389 149 F C 1.341 176.853 175.800 -0.479 0.000 1.055 149 F CA 0.844 58.507 58.000 -0.562 0.000 1.232 149 F CB -0.158 38.738 39.000 -0.174 0.000 1.044 149 F HN 0.270 nan 8.300 nan 0.000 0.560 150 G N 4.555 112.430 108.800 -1.543 0.000 2.199 150 G HA2 -0.361 3.599 3.960 0.000 0.000 0.254 150 G HA3 -0.361 3.599 3.960 0.000 0.000 0.254 150 G C 0.138 174.377 174.900 -1.101 0.000 0.982 150 G CA 0.469 44.809 45.100 -1.266 0.000 0.632 150 G HN 0.765 nan 8.290 nan 0.000 0.529 151 Y N -1.012 118.853 120.300 -0.724 0.000 2.738 151 Y HA 0.398 4.949 4.550 0.000 0.000 0.249 151 Y C 1.948 177.613 175.900 -0.392 0.000 1.157 151 Y CA -0.633 57.197 58.100 -0.450 0.000 1.189 151 Y CB 0.060 38.329 38.460 -0.318 0.000 1.262 151 Y HN 0.179 nan 8.280 nan 0.000 0.554 152 Y N 0.593 120.748 120.300 -0.242 0.000 2.114 152 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 152 Y C 1.660 177.431 175.900 -0.214 0.000 1.165 152 Y CA 1.594 59.521 58.100 -0.288 0.000 1.148 152 Y CB -0.745 37.340 38.460 -0.625 0.000 0.972 152 Y HN 0.180 nan 8.280 nan 0.000 0.504 153 D N -0.407 119.976 120.400 -0.028 0.000 2.123 153 D HA -0.096 4.544 4.640 0.000 0.000 0.200 153 D C 2.177 178.424 176.300 -0.088 0.000 0.976 153 D CA 1.162 55.152 54.000 -0.017 0.000 0.831 153 D CB -0.287 40.529 40.800 0.026 0.000 0.974 153 D HN 0.246 nan 8.370 nan 0.000 0.469 154 I N 0.850 121.357 120.570 -0.104 0.000 2.163 154 I HA -0.231 3.939 4.170 0.000 0.000 0.240 154 I C 1.670 177.633 176.117 -0.257 0.000 1.081 154 I CA 1.099 62.319 61.300 -0.134 0.000 1.353 154 I CB -0.159 37.812 38.000 -0.050 0.000 1.054 154 I HN -0.061 nan 8.210 nan 0.000 0.407 155 D N 1.122 121.355 120.400 -0.278 0.000 2.123 155 D HA -0.173 4.467 4.640 0.000 0.000 0.196 155 D C 2.218 178.022 176.300 -0.826 0.000 0.992 155 D CA 1.642 55.302 54.000 -0.567 0.000 0.833 155 D CB -0.263 40.340 40.800 -0.329 0.000 0.954 155 D HN 0.351 nan 8.370 nan 0.000 0.455 156 A N 0.383 122.985 122.820 -0.363 0.000 1.933 156 A HA -0.231 4.090 4.320 0.000 0.000 0.218 156 A C 2.153 179.632 177.584 -0.174 0.000 1.175 156 A CA 1.806 53.743 52.037 -0.167 0.000 0.628 156 A CB -0.591 18.355 19.000 -0.091 0.000 0.814 156 A HN 0.148 nan 8.150 nan 0.000 0.444 157 Q N -0.349 119.320 119.800 -0.220 0.000 2.079 157 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 157 Q C 2.182 178.017 176.000 -0.275 0.000 0.974 157 Q CA 2.554 58.246 55.803 -0.184 0.000 0.840 157 Q CB -0.815 27.831 28.738 -0.153 0.000 0.898 157 Q HN 0.644 nan 8.270 nan 0.000 0.430 158 T N -1.155 113.111 114.554 -0.479 0.000 2.867 158 T HA -0.104 4.246 4.350 0.000 0.000 0.268 158 T C 1.360 175.587 174.700 -0.788 0.000 1.057 158 T CA 1.155 62.810 62.100 -0.742 0.000 1.136 158 T CB -0.348 67.965 68.868 -0.926 0.000 0.874 158 T HN 0.240 nan 8.240 nan 0.000 0.466 159 F N 2.085 121.799 119.950 -0.393 0.000 2.102 159 F HA 0.254 4.781 4.527 0.000 0.000 0.298 159 F C 2.960 178.751 175.800 -0.015 0.000 1.105 159 F CA 0.264 58.191 58.000 -0.121 0.000 1.239 159 F CB -1.519 37.468 39.000 -0.022 0.000 0.991 159 F HN 0.311 nan 8.300 nan 0.000 0.474 160 A N 0.022 122.916 122.820 0.124 0.000 1.902 160 A HA -0.171 4.149 4.320 0.000 0.000 0.217 160 A C 2.000 179.633 177.584 0.082 0.000 1.181 160 A CA 1.922 54.017 52.037 0.096 0.000 0.623 160 A CB -0.862 18.162 19.000 0.041 0.000 0.818 160 A HN 0.267 nan 8.150 nan 0.000 0.443 161 D N -1.062 119.335 120.400 -0.005 0.000 2.149 161 D HA -0.160 4.481 4.640 0.000 0.000 0.198 161 D C 1.488 177.896 176.300 0.179 0.000 0.990 161 D CA 0.924 54.934 54.000 0.015 0.000 0.839 161 D CB -0.306 40.428 40.800 -0.110 0.000 0.948 161 D HN 0.687 nan 8.370 nan 0.000 0.460 162 W N 0.349 121.704 121.300 0.092 0.000 2.800 162 W HA 0.237 4.897 4.660 0.000 0.000 0.249 162 W C 1.377 177.957 176.519 0.102 0.000 1.294 162 W CA 1.114 58.511 57.345 0.087 0.000 1.402 162 W CB -0.575 28.936 29.460 0.084 0.000 1.126 162 W HN 0.122 nan 8.180 nan 0.000 0.652 163 G N 0.321 109.322 108.800 0.335 0.000 2.142 163 G HA2 -0.236 3.724 3.960 0.000 0.000 0.225 163 G HA3 -0.236 3.724 3.960 0.000 0.000 0.225 163 G C -0.082 175.011 174.900 0.321 0.000 1.015 163 G CA -0.066 45.223 45.100 0.315 0.000 0.716 163 G HN -0.017 nan 8.290 nan 0.000 0.508 164 V N 0.622 120.698 119.914 0.269 0.000 2.715 164 V HA 0.249 4.369 4.120 0.000 0.000 0.299 164 V C 1.039 177.254 176.094 0.202 0.000 1.054 164 V CA 0.790 63.208 62.300 0.196 0.000 1.077 164 V CB 1.357 33.263 31.823 0.137 0.000 0.972 164 V HN 0.383 nan 8.190 nan 0.000 0.484 165 D N 2.906 123.441 120.400 0.225 0.000 2.449 165 D HA 0.249 4.889 4.640 0.000 0.000 0.210 165 D C 0.038 176.554 176.300 0.361 0.000 1.094 165 D CA 0.339 54.512 54.000 0.287 0.000 0.846 165 D CB 1.572 42.549 40.800 0.295 0.000 1.003 165 D HN 0.368 nan 8.370 nan 0.000 0.504 166 L N 0.840 122.228 121.223 0.276 0.000 2.472 166 L HA 0.442 4.782 4.340 0.000 0.000 0.260 166 L C -2.252 174.666 176.870 0.080 0.000 0.963 166 L CA -0.896 54.073 54.840 0.214 0.000 0.829 166 L CB 2.685 44.902 42.059 0.264 0.000 1.348 166 L HN -0.242 nan 8.230 nan 0.000 0.408 167 L N 4.189 125.462 121.223 0.084 0.000 2.349 167 L HA 0.520 4.860 4.340 0.000 0.000 0.278 167 L C -0.920 176.026 176.870 0.127 0.000 0.996 167 L CA -0.181 54.680 54.840 0.036 0.000 0.825 167 L CB 1.536 43.598 42.059 0.005 0.000 1.243 167 L HN 0.624 nan 8.230 nan 0.000 0.412 168 K N 4.654 125.105 120.400 0.085 0.000 2.262 168 K HA 0.316 4.636 4.320 0.000 0.000 0.282 168 K C -1.629 175.033 176.600 0.102 0.000 1.066 168 K CA -0.444 55.904 56.287 0.102 0.000 0.901 168 K CB 0.532 33.089 32.500 0.096 0.000 1.089 168 K HN 0.518 nan 8.250 nan 0.000 0.476 169 F N 4.283 124.218 119.950 -0.026 0.000 2.347 169 F HA 0.254 4.782 4.527 0.000 0.000 0.366 169 F C 0.079 175.870 175.800 -0.015 0.000 1.107 169 F CA -1.167 56.806 58.000 -0.045 0.000 1.058 169 F CB 0.774 39.876 39.000 0.169 0.000 1.236 169 F HN 0.591 nan 8.300 nan 0.000 0.456 170 D N 2.237 122.385 120.400 -0.420 0.000 2.423 170 D HA 0.448 5.088 4.640 0.000 0.000 0.255 170 D C 0.690 176.688 176.300 -0.503 0.000 1.174 170 D CA -0.054 53.776 54.000 -0.283 0.000 1.008 170 D CB 1.887 42.558 40.800 -0.215 0.000 1.101 170 D HN 0.685 nan 8.370 nan 0.000 0.516 171 G N -0.360 107.983 108.800 -0.762 0.000 3.735 171 G HA2 0.156 4.116 3.960 0.000 0.000 0.283 171 G HA3 0.156 4.116 3.960 0.000 0.000 0.283 171 G C 0.323 174.595 174.900 -1.047 0.000 1.007 171 G CA -0.090 44.320 45.100 -1.151 0.000 0.821 171 G HN 0.473 nan 8.290 nan 0.000 0.505 172 c N 0.023 118.266 118.600 -0.595 0.000 2.656 172 c HA 0.331 4.902 4.570 0.000 0.000 0.391 172 c C 0.677 174.679 174.090 -0.147 0.000 1.300 172 c CA 0.154 56.303 56.329 -0.299 0.000 2.302 172 c CB -0.718 41.710 42.510 -0.137 0.000 2.655 172 c HN 0.671 nan 8.230 nan 0.000 0.656 173 Y N -0.901 119.365 120.300 -0.057 0.000 3.168 173 Y HA -0.216 4.334 4.550 0.000 0.000 0.207 173 Y C 0.458 176.295 175.900 -0.105 0.000 1.280 173 Y CA 0.691 58.756 58.100 -0.058 0.000 1.235 173 Y CB -1.619 36.809 38.460 -0.052 0.000 1.370 173 Y HN 0.759 nan 8.280 nan 0.000 0.537 174 C N 0.963 120.243 119.300 -0.033 0.000 2.789 174 C HA 0.402 4.862 4.460 0.000 0.000 0.324 174 C C 0.800 175.793 174.990 0.005 0.000 1.042 174 C CA -0.751 58.221 59.018 -0.075 0.000 1.396 174 C CB 0.009 27.666 27.740 -0.139 0.000 1.870 174 C HN 0.463 nan 8.230 nan 0.000 0.470 175 D N 1.529 121.939 120.400 0.016 0.000 2.339 175 D HA 0.089 4.729 4.640 0.000 0.000 0.217 175 D C 0.766 177.058 176.300 -0.013 0.000 1.050 175 D CA 0.727 54.799 54.000 0.119 0.000 0.856 175 D CB 0.757 41.624 40.800 0.113 0.000 0.922 175 D HN 0.549 nan 8.370 nan 0.000 0.518 176 S N 0.686 116.295 115.700 -0.152 0.000 2.442 176 S HA 0.232 4.702 4.470 0.000 0.000 0.297 176 S C 1.189 175.559 174.600 -0.384 0.000 1.131 176 S CA -0.674 57.369 58.200 -0.261 0.000 1.092 176 S CB 0.860 63.953 63.200 -0.178 0.000 0.998 176 S HN 0.086 nan 8.310 nan 0.000 0.478 177 L N 4.311 125.182 121.223 -0.587 0.000 2.083 177 L HA -0.094 4.246 4.340 0.000 0.000 0.209 177 L C 2.260 179.003 176.870 -0.213 0.000 1.083 177 L CA 1.701 56.235 54.840 -0.509 0.000 0.752 177 L CB -0.338 41.418 42.059 -0.505 0.000 0.899 177 L HN 0.829 nan 8.230 nan 0.000 0.433 178 E N -0.138 119.961 120.200 -0.169 0.000 2.031 178 E HA -0.244 4.106 4.350 0.000 0.000 0.193 178 E C 1.824 178.374 176.600 -0.083 0.000 0.994 178 E CA 1.661 58.006 56.400 -0.092 0.000 0.800 178 E CB -0.167 29.491 29.700 -0.071 0.000 0.752 178 E HN 0.628 nan 8.360 nan 0.000 0.447 179 N N 0.647 119.286 118.700 -0.102 0.000 2.104 179 N HA -0.196 4.544 4.740 0.000 0.000 0.190 179 N C 1.944 177.393 175.510 -0.102 0.000 1.024 179 N CA 0.542 53.542 53.050 -0.082 0.000 0.853 179 N CB -0.105 38.282 38.487 -0.166 0.000 1.008 179 N HN 0.006 nan 8.380 nan 0.000 0.424 180 L N 1.403 122.550 121.223 -0.126 0.000 1.971 180 L HA -0.198 4.142 4.340 0.000 0.000 0.215 180 L C 2.267 179.004 176.870 -0.223 0.000 1.072 180 L CA 1.831 56.603 54.840 -0.112 0.000 0.758 180 L CB -0.791 41.262 42.059 -0.011 0.000 0.889 180 L HN 0.124 nan 8.230 nan 0.000 0.433 181 A N -1.044 121.663 122.820 -0.189 0.000 1.877 181 A HA -0.236 4.084 4.320 0.000 0.000 0.216 181 A C 2.015 179.364 177.584 -0.393 0.000 1.186 181 A CA 1.919 53.771 52.037 -0.309 0.000 0.620 181 A CB -0.991 18.075 19.000 0.110 0.000 0.822 181 A HN 0.554 nan 8.150 nan 0.000 0.443 182 D N -0.337 119.941 120.400 -0.202 0.000 2.149 182 D HA -0.086 4.554 4.640 0.000 0.000 0.198 182 D C 2.044 178.213 176.300 -0.218 0.000 0.990 182 D CA 1.495 55.404 54.000 -0.152 0.000 0.839 182 D CB -0.638 40.150 40.800 -0.020 0.000 0.948 182 D HN 0.439 nan 8.370 nan 0.000 0.460 183 G N -0.641 107.996 108.800 -0.272 0.000 2.404 183 G HA2 -0.266 3.694 3.960 0.000 0.000 0.215 183 G HA3 -0.266 3.694 3.960 0.000 0.000 0.215 183 G C 1.403 175.957 174.900 -0.577 0.000 1.174 183 G CA 0.388 45.166 45.100 -0.537 0.000 0.780 183 G HN 0.260 nan 8.290 nan 0.000 0.537 184 Y N 1.014 121.020 120.300 -0.489 0.000 2.224 184 Y HA -0.006 4.544 4.550 0.000 0.000 0.289 184 Y C 2.884 178.550 175.900 -0.390 0.000 1.146 184 Y CA 1.539 59.393 58.100 -0.409 0.000 1.182 184 Y CB 0.013 37.887 38.460 -0.978 0.000 0.983 184 Y HN 0.131 nan 8.280 nan 0.000 0.524 185 K N -1.206 118.889 120.400 -0.510 0.000 2.031 185 K HA -0.178 4.142 4.320 0.000 0.000 0.205 185 K C 1.923 178.394 176.600 -0.215 0.000 1.049 185 K CA 1.486 57.429 56.287 -0.573 0.000 0.939 185 K CB -0.381 31.660 32.500 -0.765 0.000 0.717 185 K HN 0.410 nan 8.250 nan 0.000 0.438 186 H N -0.024 118.833 119.070 -0.354 0.000 2.290 186 H HA -0.179 4.377 4.556 0.000 0.000 0.298 186 H C 2.163 177.295 175.328 -0.327 0.000 1.087 186 H CA 1.916 57.775 56.048 -0.315 0.000 1.291 186 H CB 0.097 29.603 29.762 -0.426 0.000 1.369 186 H HN 0.025 nan 8.280 nan 0.000 0.492 187 M N -0.040 119.365 119.600 -0.324 0.000 2.159 187 M HA -0.162 4.318 4.480 0.000 0.000 0.263 187 M C 2.513 178.508 176.300 -0.508 0.000 1.063 187 M CA 1.629 56.661 55.300 -0.446 0.000 1.110 187 M CB -0.525 31.595 32.600 -0.799 0.000 1.374 187 M HN 0.204 nan 8.290 nan 0.000 0.411 188 S N -0.211 115.254 115.700 -0.391 0.000 2.359 188 S HA -0.132 4.338 4.470 0.000 0.000 0.224 188 S C 1.840 176.361 174.600 -0.131 0.000 1.035 188 S CA 1.687 59.702 58.200 -0.308 0.000 1.018 188 S CB -0.407 62.967 63.200 0.291 0.000 0.876 188 S HN 0.612 nan 8.310 nan 0.000 0.448 189 L N 0.932 122.141 121.223 -0.024 0.000 2.109 189 L HA 0.050 4.390 4.340 0.000 0.000 0.207 189 L C 2.928 179.776 176.870 -0.036 0.000 1.086 189 L CA 0.946 55.782 54.840 -0.007 0.000 0.760 189 L CB -0.716 41.346 42.059 0.005 0.000 0.910 189 L HN 0.381 nan 8.230 nan 0.000 0.437 190 A N 0.592 123.392 122.820 -0.035 0.000 1.908 190 A HA -0.176 4.144 4.320 0.000 0.000 0.218 190 A C 2.275 179.817 177.584 -0.070 0.000 1.181 190 A CA 1.557 53.583 52.037 -0.019 0.000 0.627 190 A CB -0.702 18.310 19.000 0.020 0.000 0.818 190 A HN 0.357 nan 8.150 nan 0.000 0.445 191 L N -0.264 120.877 121.223 -0.137 0.000 2.056 191 L HA -0.185 4.155 4.340 0.000 0.000 0.207 191 L C 2.619 179.454 176.870 -0.058 0.000 1.078 191 L CA 1.395 56.168 54.840 -0.113 0.000 0.749 191 L CB -0.653 41.283 42.059 -0.205 0.000 0.901 191 L HN 0.553 nan 8.230 nan 0.000 0.433 192 N N 0.957 119.623 118.700 -0.056 0.000 2.104 192 N HA -0.218 4.522 4.740 0.000 0.000 0.190 192 N C 1.934 177.436 175.510 -0.013 0.000 1.024 192 N CA 1.445 54.483 53.050 -0.020 0.000 0.853 192 N CB 0.052 38.532 38.487 -0.011 0.000 1.008 192 N HN 0.307 nan 8.380 nan 0.000 0.424 193 R N -0.159 120.330 120.500 -0.019 0.000 2.235 193 R HA -0.030 4.310 4.340 0.000 0.000 0.213 193 R C 1.991 178.283 176.300 -0.014 0.000 1.059 193 R CA 1.391 57.481 56.100 -0.015 0.000 0.997 193 R CB -0.176 30.113 30.300 -0.018 0.000 0.884 193 R HN 0.441 nan 8.270 nan 0.000 0.462 194 T N -3.300 111.245 114.554 -0.014 0.000 3.035 194 T HA 0.032 4.382 4.350 0.000 0.000 0.268 194 T C 1.618 176.320 174.700 0.002 0.000 1.109 194 T CA 0.837 62.931 62.100 -0.009 0.000 1.119 194 T CB 0.134 68.999 68.868 -0.006 0.000 0.900 194 T HN 0.376 nan 8.240 nan 0.000 0.503 195 G N 1.201 110.005 108.800 0.006 0.000 2.189 195 G HA2 -0.274 3.687 3.960 0.000 0.000 0.267 195 G HA3 -0.274 3.687 3.960 0.000 0.000 0.267 195 G C 0.254 175.168 174.900 0.024 0.000 0.975 195 G CA 0.096 45.204 45.100 0.013 0.000 0.644 195 G HN 0.703 nan 8.290 nan 0.000 0.537 196 R N 1.006 121.524 120.500 0.030 0.000 2.357 196 R HA 0.544 4.884 4.340 0.000 0.000 0.296 196 R C 0.059 176.393 176.300 0.058 0.000 1.052 196 R CA -0.326 55.801 56.100 0.046 0.000 0.988 196 R CB 0.679 31.014 30.300 0.059 0.000 1.025 196 R HN 0.107 nan 8.270 nan 0.000 0.469 197 S N 4.900 120.642 115.700 0.071 0.000 2.416 197 S HA 0.344 4.814 4.470 0.000 0.000 0.302 197 S C 0.138 174.817 174.600 0.131 0.000 1.120 197 S CA -0.228 58.029 58.200 0.095 0.000 1.067 197 S CB -0.186 63.071 63.200 0.097 0.000 1.057 197 S HN 0.371 nan 8.310 nan 0.000 0.518 198 I N 3.390 124.037 120.570 0.129 0.000 2.447 198 I HA 0.273 4.443 4.170 0.000 0.000 0.287 198 I C -0.324 175.895 176.117 0.169 0.000 1.023 198 I CA -0.935 60.458 61.300 0.155 0.000 1.083 198 I CB 1.903 39.970 38.000 0.112 0.000 1.245 198 I HN 0.183 nan 8.210 nan 0.000 0.434 199 V N 6.271 126.307 119.914 0.204 0.000 2.529 199 V HA -0.068 4.052 4.120 0.000 0.000 0.292 199 V C -0.474 175.731 176.094 0.186 0.000 1.028 199 V CA 0.126 62.528 62.300 0.169 0.000 1.074 199 V CB 0.084 31.966 31.823 0.098 0.000 0.958 199 V HN 0.428 nan 8.190 nan 0.000 0.481 200 Y N 4.684 124.985 120.300 0.003 0.000 2.434 200 Y HA 0.463 5.013 4.550 0.000 0.000 0.341 200 Y C 0.393 176.259 175.900 -0.057 0.000 0.965 200 Y CA -0.777 57.330 58.100 0.010 0.000 1.205 200 Y CB 1.364 39.867 38.460 0.073 0.000 1.121 200 Y HN 0.591 nan 8.280 nan 0.000 0.507 201 S N 6.177 121.796 115.700 -0.136 0.000 2.438 201 S HA 0.617 5.087 4.470 0.000 0.000 0.316 201 S C -0.913 173.637 174.600 -0.084 0.000 1.084 201 S CA -0.415 57.663 58.200 -0.203 0.000 1.107 201 S CB -0.533 62.655 63.200 -0.020 0.000 0.981 201 S HN 0.700 nan 8.310 nan 0.000 0.466 202 c N 3.888 122.466 118.600 -0.036 0.000 2.391 202 c HA 0.545 5.115 4.570 0.000 0.000 0.339 202 c C 1.128 175.337 174.090 0.197 0.000 1.205 202 c CA -0.750 55.622 56.329 0.073 0.000 1.937 202 c CB 1.150 43.623 42.510 -0.062 0.000 2.341 202 c HN 0.906 nan 8.230 nan 0.000 0.516 203 E N 0.294 120.632 120.200 0.230 0.000 2.501 203 E HA -0.033 4.317 4.350 0.000 0.000 0.200 203 E C 0.983 177.741 176.600 0.265 0.000 1.016 203 E CA -0.224 56.363 56.400 0.312 0.000 0.921 203 E CB 0.224 30.203 29.700 0.464 0.000 1.034 203 E HN 0.864 nan 8.360 nan 0.000 0.468 204 W N 3.698 124.691 121.300 -0.512 0.000 2.290 204 W HA -0.190 4.470 4.660 0.000 0.000 0.328 204 W C -1.124 175.260 176.519 -0.225 0.000 1.272 204 W CA 1.808 58.736 57.345 -0.695 0.000 1.262 204 W CB -1.702 27.156 29.460 -1.003 0.000 1.151 204 W HN 0.146 nan 8.180 nan 0.000 0.473 205 P HA -0.194 nan 4.420 nan 0.000 0.217 205 P C 2.038 179.345 177.300 0.012 0.000 1.150 205 P CA 1.809 64.778 63.100 -0.218 0.000 0.832 205 P CB -0.514 31.120 31.700 -0.111 0.000 0.787 206 L N -0.961 120.397 121.223 0.223 0.000 2.079 206 L HA -0.132 4.208 4.340 0.000 0.000 0.210 206 L C 2.136 179.047 176.870 0.069 0.000 1.081 206 L CA 1.875 56.840 54.840 0.208 0.000 0.752 206 L CB -1.567 40.493 42.059 0.002 0.000 0.896 206 L HN -0.131 nan 8.230 nan 0.000 0.433 207 Y N -1.777 118.639 120.300 0.193 0.000 2.490 207 Y HA 0.091 4.641 4.550 0.000 0.000 0.281 207 Y C 2.182 178.251 175.900 0.281 0.000 1.174 207 Y CA 0.306 58.532 58.100 0.210 0.000 1.295 207 Y CB -0.205 38.384 38.460 0.215 0.000 1.062 207 Y HN 0.169 nan 8.280 nan 0.000 0.522 208 M N -2.324 117.447 119.600 0.286 0.000 2.287 208 M HA -0.131 4.349 4.480 0.000 0.000 0.266 208 M C 1.360 177.756 176.300 0.159 0.000 1.079 208 M CA 1.312 56.739 55.300 0.211 0.000 1.146 208 M CB -0.365 32.168 32.600 -0.112 0.000 1.374 208 M HN 0.410 nan 8.290 nan 0.000 0.435 209 W N 1.411 122.784 121.300 0.123 0.000 2.305 209 W HA -0.190 4.470 4.660 0.000 0.000 0.308 209 W C -0.593 175.922 176.519 -0.008 0.000 1.226 209 W CA 0.966 58.361 57.345 0.082 0.000 1.253 209 W CB -2.194 27.323 29.460 0.094 0.000 1.146 209 W HN 0.202 nan 8.180 nan 0.000 0.507 210 P HA -0.187 nan 4.420 nan 0.000 0.222 210 P C 0.707 177.748 177.300 -0.432 0.000 1.142 210 P CA 1.617 64.546 63.100 -0.286 0.000 0.788 210 P CB -0.260 31.084 31.700 -0.592 0.000 0.767 211 F N -1.417 118.598 119.950 0.109 0.000 2.536 211 F HA 0.239 4.766 4.527 0.000 0.000 0.278 211 F C 1.274 177.108 175.800 0.056 0.000 0.945 211 F CA 0.044 58.086 58.000 0.070 0.000 1.244 211 F CB -0.287 38.744 39.000 0.052 0.000 1.118 211 F HN -0.175 nan 8.300 nan 0.000 0.725 212 Q N 0.563 120.498 119.800 0.224 0.000 2.575 212 Q HA 0.276 4.616 4.340 0.000 0.000 0.290 212 Q C -1.175 174.786 176.000 -0.066 0.000 0.963 212 Q CA -1.282 54.576 55.803 0.092 0.000 0.783 212 Q CB 2.000 30.773 28.738 0.058 0.000 1.467 212 Q HN -0.007 nan 8.270 nan 0.000 0.402 213 K N 0.798 121.142 120.400 -0.094 0.000 2.412 213 K HA 0.266 4.586 4.320 0.000 0.000 0.281 213 K C -2.430 173.881 176.600 -0.482 0.000 1.027 213 K CA -0.958 55.121 56.287 -0.348 0.000 0.989 213 K CB 0.075 32.543 32.500 -0.054 0.000 0.935 213 K HN 0.379 nan 8.250 nan 0.000 0.475 214 P HA 0.043 nan 4.420 nan 0.000 0.271 214 P C -0.633 176.237 177.300 -0.716 0.000 1.218 214 P CA -0.318 62.259 63.100 -0.873 0.000 0.780 214 P CB 0.380 31.285 31.700 -1.325 0.000 0.901 215 N N 1.909 120.225 118.700 -0.641 0.000 2.415 215 N HA 0.056 4.796 4.740 0.000 0.000 0.246 215 N C 0.114 175.260 175.510 -0.607 0.000 1.078 215 N CA 0.059 52.833 53.050 -0.459 0.000 0.942 215 N CB -0.115 38.182 38.487 -0.316 0.000 1.140 215 N HN 0.295 nan 8.380 nan 0.000 0.501 216 Y N 1.626 121.703 120.300 -0.373 0.000 2.395 216 Y HA -0.044 4.506 4.550 0.000 0.000 0.293 216 Y C 2.226 177.870 175.900 -0.426 0.000 1.123 216 Y CA 0.897 58.722 58.100 -0.459 0.000 1.227 216 Y CB 0.087 38.377 38.460 -0.284 0.000 1.012 216 Y HN 0.454 nan 8.280 nan 0.000 0.552 217 T N -0.392 114.073 114.554 -0.148 0.000 2.746 217 T HA -0.225 4.125 4.350 0.000 0.000 0.267 217 T C 1.794 176.388 174.700 -0.176 0.000 1.039 217 T CA 1.675 63.695 62.100 -0.133 0.000 1.142 217 T CB -0.147 68.672 68.868 -0.083 0.000 0.866 217 T HN 0.433 nan 8.240 nan 0.000 0.444 218 E N 0.451 120.519 120.200 -0.220 0.000 2.047 218 E HA -0.076 4.274 4.350 0.000 0.000 0.191 218 E C 2.199 178.688 176.600 -0.185 0.000 0.987 218 E CA 0.823 57.137 56.400 -0.143 0.000 0.799 218 E CB -0.170 29.432 29.700 -0.162 0.000 0.752 218 E HN 0.472 nan 8.360 nan 0.000 0.449 219 I N 0.776 120.968 120.570 -0.629 0.000 2.226 219 I HA -0.274 3.896 4.170 0.000 0.000 0.245 219 I C 2.877 178.733 176.117 -0.436 0.000 1.100 219 I CA 1.001 61.843 61.300 -0.764 0.000 1.374 219 I CB -0.312 36.944 38.000 -1.240 0.000 1.057 219 I HN 0.104 nan 8.210 nan 0.000 0.413 220 R N 0.806 120.972 120.500 -0.557 0.000 2.105 220 R HA -0.248 4.093 4.340 0.000 0.000 0.239 220 R C 2.309 178.590 176.300 -0.033 0.000 1.135 220 R CA 1.705 57.634 56.100 -0.285 0.000 0.967 220 R CB -0.262 29.943 30.300 -0.159 0.000 0.861 220 R HN 0.432 nan 8.270 nan 0.000 0.442 221 Q N -0.802 118.942 119.800 -0.093 0.000 2.181 221 Q HA -0.204 4.136 4.340 0.000 0.000 0.205 221 Q C 0.772 176.628 176.000 -0.241 0.000 0.980 221 Q CA 1.700 57.383 55.803 -0.202 0.000 0.862 221 Q CB 0.092 28.626 28.738 -0.340 0.000 0.905 221 Q HN 0.483 nan 8.270 nan 0.000 0.429 222 Y N -2.031 118.374 120.300 0.175 0.000 2.498 222 Y HA 0.208 4.758 4.550 0.000 0.000 0.259 222 Y C 0.496 176.640 175.900 0.407 0.000 1.086 222 Y CA -0.501 57.783 58.100 0.306 0.000 1.287 222 Y CB 0.911 39.636 38.460 0.442 0.000 1.146 222 Y HN 0.031 nan 8.280 nan 0.000 0.523 223 c N -0.044 118.828 118.600 0.453 0.000 2.561 223 c HA 0.246 4.816 4.570 0.000 0.000 0.319 223 c C 1.216 175.561 174.090 0.425 0.000 1.198 223 c CA -0.919 55.654 56.329 0.407 0.000 1.665 223 c CB 1.315 44.054 42.510 0.383 0.000 2.258 223 c HN 0.451 nan 8.230 nan 0.000 0.493 224 N N -0.251 118.596 118.700 0.246 0.000 2.376 224 N HA 0.047 4.787 4.740 0.000 0.000 0.177 224 N C -0.257 175.339 175.510 0.144 0.000 1.024 224 N CA 0.806 53.958 53.050 0.171 0.000 0.893 224 N CB 0.127 38.677 38.487 0.105 0.000 0.980 224 N HN 0.904 nan 8.380 nan 0.000 0.439 225 H N -3.021 116.152 119.070 0.172 0.000 3.003 225 H HA 0.488 5.044 4.556 0.000 0.000 0.327 225 H C -1.927 173.490 175.328 0.148 0.000 1.353 225 H CA -1.510 54.458 56.048 -0.135 0.000 1.142 225 H CB 0.195 29.927 29.762 -0.050 0.000 1.864 225 H HN 0.107 nan 8.280 nan 0.000 0.529 226 W N -0.163 121.330 121.300 0.322 0.000 3.259 226 W HA 0.631 5.291 4.660 0.000 0.000 0.331 226 W C -1.283 175.380 176.519 0.239 0.000 1.144 226 W CA -1.239 56.236 57.345 0.216 0.000 1.227 226 W CB 1.218 30.775 29.460 0.162 0.000 1.371 226 W HN 0.430 nan 8.180 nan 0.000 0.491 227 R N 2.649 123.379 120.500 0.383 0.000 2.347 227 R HA 0.139 4.479 4.340 0.000 0.000 0.304 227 R C 0.021 176.513 176.300 0.321 0.000 1.072 227 R CA 0.083 56.354 56.100 0.285 0.000 0.980 227 R CB 0.766 31.200 30.300 0.222 0.000 0.986 227 R HN 0.853 nan 8.270 nan 0.000 0.448 228 N N 0.759 119.618 118.700 0.264 0.000 2.432 228 N HA 0.027 4.767 4.740 0.000 0.000 0.174 228 N C -0.366 175.086 175.510 -0.097 0.000 1.037 228 N CA 0.390 53.587 53.050 0.246 0.000 0.892 228 N CB 0.295 38.928 38.487 0.242 0.000 1.049 228 N HN 0.295 nan 8.380 nan 0.000 0.442 229 F N 0.659 120.362 119.950 -0.412 0.000 2.640 229 F HA 0.656 5.183 4.527 0.000 0.000 0.324 229 F C -0.818 174.808 175.800 -0.290 0.000 1.077 229 F CA -1.624 56.009 58.000 -0.612 0.000 0.965 229 F CB 0.836 39.341 39.000 -0.824 0.000 1.351 229 F HN -0.160 nan 8.300 nan 0.000 0.487 230 A N 2.202 124.360 122.820 -1.103 0.000 2.547 230 A HA 0.138 4.458 4.320 0.000 0.000 0.233 230 A C -0.463 176.949 177.584 -0.288 0.000 1.067 230 A CA -0.076 51.545 52.037 -0.693 0.000 0.763 230 A CB -0.461 18.023 19.000 -0.860 0.000 1.007 230 A HN 0.652 nan 8.150 nan 0.000 0.506 231 D N 0.363 120.681 120.400 -0.136 0.000 2.571 231 D HA 0.073 4.713 4.640 0.000 0.000 0.231 231 D C 0.421 176.752 176.300 0.050 0.000 1.133 231 D CA 0.616 54.627 54.000 0.020 0.000 0.862 231 D CB 0.201 41.057 40.800 0.093 0.000 1.179 231 D HN 0.490 nan 8.370 nan 0.000 0.474 232 I N 1.773 122.415 120.570 0.120 0.000 2.779 232 I HA 0.033 4.203 4.170 0.000 0.000 0.285 232 I C 0.362 176.533 176.117 0.091 0.000 1.134 232 I CA -0.070 61.306 61.300 0.125 0.000 1.398 232 I CB 0.576 38.673 38.000 0.162 0.000 1.404 232 I HN 0.441 nan 8.210 nan 0.000 0.587 233 D N 4.247 124.685 120.400 0.064 0.000 2.687 233 D HA 0.177 4.817 4.640 0.000 0.000 0.264 233 D C -0.938 175.381 176.300 0.032 0.000 1.091 233 D CA -0.529 53.495 54.000 0.040 0.000 1.123 233 D CB 0.599 41.417 40.800 0.031 0.000 1.407 233 D HN 0.291 nan 8.370 nan 0.000 0.591 234 D N -0.403 120.013 120.400 0.028 0.000 2.713 234 D HA 0.288 4.928 4.640 0.000 0.000 0.229 234 D C -0.911 175.426 176.300 0.062 0.000 1.136 234 D CA 0.020 54.043 54.000 0.038 0.000 1.010 234 D CB -0.840 39.996 40.800 0.062 0.000 1.084 234 D HN 0.459 nan 8.370 nan 0.000 0.495 235 S N 0.513 116.256 115.700 0.072 0.000 2.547 235 S HA 0.173 4.643 4.470 0.000 0.000 0.270 235 S C 0.599 175.304 174.600 0.175 0.000 1.150 235 S CA -1.059 57.209 58.200 0.113 0.000 0.850 235 S CB 0.527 63.778 63.200 0.084 0.000 1.118 235 S HN 0.384 nan 8.310 nan 0.000 0.461 236 W N 2.887 124.185 121.300 -0.003 0.000 2.388 236 W HA -0.089 4.571 4.660 0.000 0.000 0.294 236 W C 1.692 178.222 176.519 0.019 0.000 1.212 236 W CA 1.483 58.825 57.345 -0.005 0.000 1.271 236 W CB -0.123 29.331 29.460 -0.010 0.000 1.126 236 W HN 0.994 nan 8.180 nan 0.000 0.535 237 K N 0.613 120.974 120.400 -0.065 0.000 2.059 237 K HA -0.283 4.037 4.320 0.000 0.000 0.212 237 K C 2.310 178.831 176.600 -0.132 0.000 1.050 237 K CA 2.242 58.432 56.287 -0.161 0.000 0.927 237 K CB -0.666 31.810 32.500 -0.039 0.000 0.714 237 K HN 0.022 nan 8.250 nan 0.000 0.447 238 S N 0.083 115.765 115.700 -0.030 0.000 2.368 238 S HA -0.076 4.394 4.470 0.000 0.000 0.224 238 S C 1.925 176.556 174.600 0.053 0.000 1.029 238 S CA 1.028 59.250 58.200 0.037 0.000 0.988 238 S CB -0.210 63.029 63.200 0.064 0.000 0.838 238 S HN 0.310 nan 8.310 nan 0.000 0.462 239 I N 1.622 122.195 120.570 0.005 0.000 2.142 239 I HA -0.140 4.030 4.170 0.000 0.000 0.240 239 I C 2.391 178.459 176.117 -0.083 0.000 1.078 239 I CA 1.518 62.845 61.300 0.045 0.000 1.343 239 I CB -1.434 36.625 38.000 0.098 0.000 1.046 239 I HN 0.309 nan 8.210 nan 0.000 0.405 240 K N 1.080 121.223 120.400 -0.429 0.000 2.044 240 K HA -0.205 4.115 4.320 0.000 0.000 0.210 240 K C 2.328 178.829 176.600 -0.165 0.000 1.049 240 K CA 2.292 58.313 56.287 -0.443 0.000 0.927 240 K CB -0.239 31.850 32.500 -0.684 0.000 0.713 240 K HN 0.447 nan 8.250 nan 0.000 0.443 241 S N 0.617 116.271 115.700 -0.078 0.000 2.383 241 S HA -0.117 4.353 4.470 0.000 0.000 0.227 241 S C 2.013 176.595 174.600 -0.030 0.000 1.026 241 S CA 1.004 59.222 58.200 0.031 0.000 0.981 241 S CB -0.485 62.824 63.200 0.181 0.000 0.818 241 S HN 0.231 nan 8.310 nan 0.000 0.472 242 I N 1.351 121.966 120.570 0.076 0.000 2.226 242 I HA -0.134 4.037 4.170 0.000 0.000 0.245 242 I C 2.495 178.605 176.117 -0.011 0.000 1.100 242 I CA 1.171 62.479 61.300 0.013 0.000 1.374 242 I CB -0.399 37.758 38.000 0.262 0.000 1.057 242 I HN 0.284 nan 8.210 nan 0.000 0.413 243 L N 0.202 121.452 121.223 0.044 0.000 2.017 243 L HA -0.225 4.115 4.340 0.000 0.000 0.208 243 L C 2.190 179.169 176.870 0.182 0.000 1.073 243 L CA 1.298 56.198 54.840 0.100 0.000 0.745 243 L CB -0.702 41.386 42.059 0.048 0.000 0.894 243 L HN 0.255 nan 8.230 nan 0.000 0.432 244 D N -0.916 119.525 120.400 0.069 0.000 2.117 244 D HA -0.231 4.410 4.640 0.000 0.000 0.197 244 D C 1.715 178.017 176.300 0.003 0.000 0.987 244 D CA 1.053 55.080 54.000 0.045 0.000 0.829 244 D CB -0.276 40.512 40.800 -0.021 0.000 0.961 244 D HN 0.395 nan 8.370 nan 0.000 0.460 245 W N 1.707 122.815 121.300 -0.320 0.000 2.355 245 W HA -0.215 4.445 4.660 0.000 0.000 0.309 245 W C 2.235 178.646 176.519 -0.181 0.000 1.206 245 W CA 2.189 59.276 57.345 -0.431 0.000 1.284 245 W CB -0.401 28.350 29.460 -1.181 0.000 1.145 245 W HN -0.149 nan 8.180 nan 0.000 0.502 246 T N -0.117 114.535 114.554 0.163 0.000 2.674 246 T HA -0.263 4.087 4.350 0.000 0.000 0.265 246 T C 2.005 176.684 174.700 -0.036 0.000 1.039 246 T CA 2.494 64.683 62.100 0.147 0.000 1.150 246 T CB -0.974 68.058 68.868 0.274 0.000 0.864 246 T HN 0.334 nan 8.240 nan 0.000 0.427 247 S N 1.384 117.108 115.700 0.040 0.000 2.383 247 S HA -0.085 4.385 4.470 0.000 0.000 0.227 247 S C 1.860 176.360 174.600 -0.167 0.000 1.026 247 S CA 0.739 58.853 58.200 -0.144 0.000 0.981 247 S CB -0.960 62.145 63.200 -0.159 0.000 0.818 247 S HN 0.436 nan 8.310 nan 0.000 0.472 248 F N 3.240 123.021 119.950 -0.281 0.000 2.171 248 F HA 0.083 4.610 4.527 0.000 0.000 0.300 248 F C 1.768 177.329 175.800 -0.399 0.000 1.090 248 F CA 1.320 59.128 58.000 -0.319 0.000 1.293 248 F CB -0.255 38.547 39.000 -0.330 0.000 1.013 248 F HN 0.204 nan 8.300 nan 0.000 0.486 249 N N 0.548 118.931 118.700 -0.529 0.000 2.235 249 N HA -0.035 4.705 4.740 0.000 0.000 0.209 249 N C 1.591 176.857 175.510 -0.406 0.000 1.122 249 N CA 0.481 53.165 53.050 -0.609 0.000 0.845 249 N CB -0.000 37.844 38.487 -1.070 0.000 1.004 249 N HN 0.622 nan 8.380 nan 0.000 0.499 250 Q N 0.886 120.492 119.800 -0.323 0.000 2.170 250 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 250 Q C 1.417 177.307 176.000 -0.183 0.000 0.976 250 Q CA 1.222 56.902 55.803 -0.206 0.000 0.858 250 Q CB -0.275 28.357 28.738 -0.177 0.000 0.907 250 Q HN 0.267 nan 8.270 nan 0.000 0.433 251 E N 0.043 120.112 120.200 -0.219 0.000 2.333 251 E HA -0.140 4.210 4.350 0.000 0.000 0.198 251 E C 1.775 178.290 176.600 -0.142 0.000 1.007 251 E CA 0.425 56.716 56.400 -0.182 0.000 0.845 251 E CB 0.277 29.856 29.700 -0.202 0.000 0.766 251 E HN 0.257 nan 8.360 nan 0.000 0.507 252 R N -0.337 120.074 120.500 -0.150 0.000 2.206 252 R HA 0.083 4.423 4.340 0.000 0.000 0.198 252 R C 2.198 178.386 176.300 -0.186 0.000 0.986 252 R CA 0.584 56.622 56.100 -0.104 0.000 1.029 252 R CB 0.205 30.495 30.300 -0.018 0.000 0.966 252 R HN 0.376 nan 8.270 nan 0.000 0.487 253 I N -3.754 116.690 120.570 -0.209 0.000 4.312 253 I HA 0.139 4.309 4.170 0.000 0.000 0.324 253 I C 1.584 177.661 176.117 -0.066 0.000 1.298 253 I CA 0.134 61.282 61.300 -0.254 0.000 1.231 253 I CB 0.011 37.885 38.000 -0.210 0.000 1.152 253 I HN -0.337 nan 8.210 nan 0.000 0.421 254 V N 2.415 122.309 119.914 -0.033 0.000 2.261 254 V HA -0.225 3.895 4.120 0.000 0.000 0.246 254 V C 2.058 178.181 176.094 0.049 0.000 1.047 254 V CA 2.483 64.806 62.300 0.037 0.000 1.015 254 V CB -0.710 31.143 31.823 0.050 0.000 0.642 254 V HN 0.431 nan 8.190 nan 0.000 0.446 255 D N 0.102 120.508 120.400 0.011 0.000 2.312 255 D HA -0.088 4.552 4.640 0.000 0.000 0.211 255 D C 2.038 178.352 176.300 0.023 0.000 0.964 255 D CA 1.428 55.437 54.000 0.015 0.000 0.877 255 D CB -0.089 40.704 40.800 -0.011 0.000 0.924 255 D HN 0.530 nan 8.370 nan 0.000 0.515 256 V N -1.183 118.754 119.914 0.037 0.000 2.667 256 V HA 0.157 4.278 4.120 0.000 0.000 0.252 256 V C 1.176 177.351 176.094 0.134 0.000 1.065 256 V CA 0.468 62.815 62.300 0.079 0.000 1.083 256 V CB -0.944 30.935 31.823 0.093 0.000 0.692 256 V HN 0.057 nan 8.190 nan 0.000 0.468 257 A N 0.258 123.152 122.820 0.123 0.000 2.407 257 A HA 0.706 5.026 4.320 0.000 0.000 0.248 257 A C 0.565 178.064 177.584 -0.142 0.000 1.082 257 A CA 0.645 52.702 52.037 0.032 0.000 0.785 257 A CB -0.249 18.832 19.000 0.136 0.000 1.020 257 A HN 1.607 nan 8.150 nan 0.000 0.489 258 G N 0.597 109.044 108.800 -0.587 0.000 2.316 258 G HA2 0.469 4.429 3.960 0.000 0.000 0.296 258 G HA3 0.469 4.429 3.960 0.000 0.000 0.296 258 G C -3.530 170.659 174.900 -1.185 0.000 1.399 258 G CA -0.827 43.892 45.100 -0.634 0.000 0.833 258 G HN 0.463 nan 8.290 nan 0.000 0.565 259 P HA 0.274 nan 4.420 nan 0.000 0.256 259 P C 1.060 178.192 177.300 -0.280 0.000 1.173 259 P CA 2.368 65.336 63.100 -0.220 0.000 0.768 259 P CB 0.603 32.317 31.700 0.023 0.000 0.758 260 G N 2.473 111.135 108.800 -0.229 0.000 2.194 260 G HA2 -0.061 3.899 3.960 0.000 0.000 0.236 260 G HA3 -0.061 3.899 3.960 0.000 0.000 0.236 260 G C 0.310 175.106 174.900 -0.172 0.000 0.987 260 G CA -0.322 44.724 45.100 -0.090 0.000 0.635 260 G HN 0.926 nan 8.290 nan 0.000 0.520 261 G N -0.729 107.703 108.800 -0.613 0.000 2.267 261 G HA2 0.515 4.475 3.960 0.000 0.000 0.285 261 G HA3 0.515 4.475 3.960 0.000 0.000 0.285 261 G C -0.832 173.536 174.900 -0.887 0.000 1.323 261 G CA -0.456 44.427 45.100 -0.361 0.000 1.306 261 G HN 0.490 nan 8.290 nan 0.000 0.617 262 W N 1.231 122.156 121.300 -0.626 0.000 2.761 262 W HA 0.490 5.150 4.660 0.000 0.000 0.340 262 W C 0.099 175.924 176.519 -1.156 0.000 1.072 262 W CA -1.137 55.842 57.345 -0.609 0.000 1.215 262 W CB 1.600 30.867 29.460 -0.322 0.000 1.420 262 W HN 0.242 nan 8.180 nan 0.000 0.519 263 N N 2.087 120.547 118.700 -0.401 0.000 2.513 263 N HA 0.012 4.752 4.740 0.000 0.000 0.268 263 N C -1.113 174.278 175.510 -0.198 0.000 1.180 263 N CA 0.270 53.117 53.050 -0.339 0.000 0.948 263 N CB 0.962 39.470 38.487 0.034 0.000 1.083 263 N HN 0.393 nan 8.380 nan 0.000 0.455 264 D N 2.016 122.347 120.400 -0.114 0.000 2.441 264 D HA 0.257 4.897 4.640 0.000 0.000 0.231 264 D C -1.971 174.355 176.300 0.044 0.000 1.073 264 D CA -2.025 51.974 54.000 -0.003 0.000 0.850 264 D CB 1.409 42.280 40.800 0.120 0.000 1.062 264 D HN 0.245 nan 8.370 nan 0.000 0.524 265 P HA 0.176 nan 4.420 nan 0.000 0.257 265 P C -0.450 176.990 177.300 0.233 0.000 1.325 265 P CA -0.042 63.026 63.100 -0.054 0.000 0.850 265 P CB 0.344 31.708 31.700 -0.560 0.000 1.324 266 D N -1.276 119.299 120.400 0.292 0.000 10.409 266 D HA -0.117 4.523 4.640 0.000 0.000 0.354 266 D C -0.185 176.400 176.300 0.475 0.000 3.068 266 D CA 0.044 54.254 54.000 0.349 0.000 2.509 266 D CB -0.901 40.068 40.800 0.282 0.000 1.222 266 D HN -0.094 nan 8.370 nan 0.000 0.984 267 M N 0.635 120.417 119.600 0.303 0.000 2.252 267 M HA 0.127 4.607 4.480 0.000 0.000 0.333 267 M C 0.317 176.646 176.300 0.049 0.000 1.111 267 M CA 0.252 55.676 55.300 0.207 0.000 1.140 267 M CB 0.177 32.838 32.600 0.102 0.000 1.538 267 M HN 0.192 nan 8.290 nan 0.000 0.448 268 L N 3.222 124.416 121.223 -0.049 0.000 2.410 268 L HA 0.072 4.412 4.340 0.000 0.000 0.273 268 L C 0.831 177.591 176.870 -0.182 0.000 1.144 268 L CA -0.448 54.243 54.840 -0.248 0.000 0.863 268 L CB 0.305 42.262 42.059 -0.169 0.000 1.140 268 L HN 0.688 nan 8.230 nan 0.000 0.463 269 V N 1.261 121.043 119.914 -0.220 0.000 3.276 269 V HA 0.287 4.407 4.120 0.000 0.000 0.319 269 V C 0.724 176.723 176.094 -0.157 0.000 1.427 269 V CA -0.379 61.826 62.300 -0.159 0.000 1.102 269 V CB -0.376 31.378 31.823 -0.115 0.000 1.020 269 V HN 0.515 nan 8.190 nan 0.000 0.456 270 I N 2.818 123.290 120.570 -0.165 0.000 2.775 270 I HA 0.445 4.615 4.170 0.000 0.000 0.290 270 I C 1.558 177.612 176.117 -0.106 0.000 1.203 270 I CA 1.831 63.059 61.300 -0.120 0.000 1.433 270 I CB 0.357 38.301 38.000 -0.094 0.000 1.354 270 I HN 0.509 nan 8.210 nan 0.000 0.579 271 G N 3.611 112.350 108.800 -0.102 0.000 2.179 271 G HA2 -0.219 3.742 3.960 0.000 0.000 0.220 271 G HA3 -0.219 3.742 3.960 0.000 0.000 0.220 271 G C 0.421 175.144 174.900 -0.294 0.000 0.990 271 G CA -0.169 44.858 45.100 -0.121 0.000 0.646 271 G HN 0.583 nan 8.290 nan 0.000 0.517 272 N N -0.495 117.976 118.700 -0.381 0.000 2.178 272 N HA 0.639 5.379 4.740 0.000 0.000 0.255 272 N C 1.032 176.026 175.510 -0.860 0.000 1.245 272 N CA 0.769 53.344 53.050 -0.791 0.000 0.893 272 N CB -0.209 38.014 38.487 -0.440 0.000 1.211 272 N HN 0.153 nan 8.380 nan 0.000 0.383 273 F N -1.225 118.706 119.950 -0.033 0.000 2.784 273 F HA 0.389 4.916 4.527 0.000 0.000 0.316 273 F C 1.945 177.738 175.800 -0.013 0.000 1.026 273 F CA -0.276 57.710 58.000 -0.024 0.000 1.188 273 F CB -0.121 38.855 39.000 -0.040 0.000 0.999 273 F HN 0.371 nan 8.300 nan 0.000 0.605 274 G N 0.753 109.641 108.800 0.146 0.000 2.986 274 G HA2 0.283 4.243 3.960 0.000 0.000 0.213 274 G HA3 0.283 4.243 3.960 0.000 0.000 0.213 274 G C 0.359 175.304 174.900 0.074 0.000 1.156 274 G CA 0.112 45.276 45.100 0.107 0.000 0.763 274 G HN 0.047 nan 8.290 nan 0.000 0.547 275 L N 2.125 123.370 121.223 0.036 0.000 2.307 275 L HA 0.400 4.740 4.340 0.000 0.000 0.284 275 L C 0.749 177.609 176.870 -0.016 0.000 1.023 275 L CA -0.820 54.023 54.840 0.004 0.000 0.810 275 L CB 1.923 43.966 42.059 -0.026 0.000 1.231 275 L HN 0.141 nan 8.230 nan 0.000 0.423 276 S N 2.176 117.840 115.700 -0.060 0.000 2.589 276 S HA -0.030 4.441 4.470 0.000 0.000 0.265 276 S C 1.087 175.677 174.600 -0.017 0.000 1.342 276 S CA -0.514 57.663 58.200 -0.037 0.000 1.005 276 S CB 0.664 63.807 63.200 -0.095 0.000 0.909 276 S HN 0.898 nan 8.310 nan 0.000 0.555 277 W N 2.817 124.055 121.300 -0.102 0.000 2.318 277 W HA -0.257 4.403 4.660 0.000 0.000 0.313 277 W C 1.458 177.909 176.519 -0.113 0.000 1.221 277 W CA 1.976 59.267 57.345 -0.090 0.000 1.266 277 W CB -0.754 28.666 29.460 -0.068 0.000 1.150 277 W HN 0.756 nan 8.180 nan 0.000 0.496 278 N N 0.572 119.051 118.700 -0.368 0.000 2.166 278 N HA -0.202 4.538 4.740 0.000 0.000 0.186 278 N C 1.748 176.952 175.510 -0.510 0.000 1.019 278 N CA 1.891 54.641 53.050 -0.501 0.000 0.856 278 N CB -0.595 37.721 38.487 -0.284 0.000 0.993 278 N HN 0.488 nan 8.380 nan 0.000 0.426 279 Q N 0.761 120.270 119.800 -0.485 0.000 2.119 279 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 279 Q C 2.004 177.833 176.000 -0.285 0.000 0.972 279 Q CA 0.986 56.497 55.803 -0.487 0.000 0.847 279 Q CB -0.009 28.440 28.738 -0.481 0.000 0.903 279 Q HN 0.436 nan 8.270 nan 0.000 0.433 280 Q N -0.188 119.429 119.800 -0.304 0.000 2.084 280 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 280 Q C 2.219 177.986 176.000 -0.388 0.000 0.978 280 Q CA 1.504 57.131 55.803 -0.293 0.000 0.844 280 Q CB -0.103 28.503 28.738 -0.222 0.000 0.898 280 Q HN 0.198 nan 8.270 nan 0.000 0.426 281 V N 0.622 120.173 119.914 -0.606 0.000 2.287 281 V HA -0.300 3.820 4.120 0.000 0.000 0.248 281 V C 2.198 178.110 176.094 -0.303 0.000 1.053 281 V CA 2.239 64.211 62.300 -0.547 0.000 1.027 281 V CB -0.866 30.526 31.823 -0.718 0.000 0.646 281 V HN 0.463 nan 8.190 nan 0.000 0.447 282 T N -0.863 113.536 114.554 -0.260 0.000 2.684 282 T HA -0.319 4.031 4.350 0.000 0.000 0.267 282 T C 1.904 176.565 174.700 -0.066 0.000 1.036 282 T CA 2.095 64.124 62.100 -0.118 0.000 1.148 282 T CB -0.250 68.607 68.868 -0.018 0.000 0.863 282 T HN 0.551 nan 8.240 nan 0.000 0.436 283 Q N -0.203 119.522 119.800 -0.125 0.000 2.050 283 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 283 Q C 2.353 178.244 176.000 -0.182 0.000 0.980 283 Q CA 1.534 57.183 55.803 -0.257 0.000 0.840 283 Q CB -0.191 28.231 28.738 -0.527 0.000 0.898 283 Q HN 0.361 nan 8.270 nan 0.000 0.424 284 M N 0.368 119.863 119.600 -0.174 0.000 2.065 284 M HA -0.153 4.327 4.480 0.000 0.000 0.259 284 M C 1.983 178.285 176.300 0.003 0.000 1.069 284 M CA 2.091 57.344 55.300 -0.077 0.000 1.110 284 M CB -0.620 31.929 32.600 -0.085 0.000 1.328 284 M HN 0.285 nan 8.290 nan 0.000 0.405 285 A N -0.172 122.624 122.820 -0.039 0.000 1.883 285 A HA -0.152 4.168 4.320 0.000 0.000 0.217 285 A C 2.097 179.675 177.584 -0.010 0.000 1.186 285 A CA 1.714 53.731 52.037 -0.032 0.000 0.624 285 A CB -1.000 17.956 19.000 -0.072 0.000 0.822 285 A HN 0.533 nan 8.150 nan 0.000 0.444 286 L N -2.029 119.204 121.223 0.017 0.000 2.209 286 L HA -0.069 4.271 4.340 0.000 0.000 0.207 286 L C 2.379 179.300 176.870 0.086 0.000 1.094 286 L CA 0.935 55.745 54.840 -0.051 0.000 0.790 286 L CB -1.248 40.708 42.059 -0.171 0.000 0.932 286 L HN 0.662 nan 8.230 nan 0.000 0.447 287 W N 0.092 121.312 121.300 -0.133 0.000 2.392 287 W HA -0.171 4.490 4.660 0.000 0.000 0.279 287 W C 2.368 178.826 176.519 -0.101 0.000 1.225 287 W CA 0.748 58.036 57.345 -0.095 0.000 1.233 287 W CB 0.079 29.498 29.460 -0.069 0.000 1.122 287 W HN 0.189 nan 8.180 nan 0.000 0.561 288 A N 0.396 123.277 122.820 0.102 0.000 1.873 288 A HA -0.174 4.146 4.320 0.000 0.000 0.215 288 A C 1.781 179.353 177.584 -0.020 0.000 1.186 288 A CA 1.236 53.277 52.037 0.008 0.000 0.616 288 A CB -0.912 18.091 19.000 0.005 0.000 0.823 288 A HN 0.057 nan 8.150 nan 0.000 0.442 289 I N -0.324 120.240 120.570 -0.010 0.000 2.208 289 I HA -0.238 3.932 4.170 0.000 0.000 0.245 289 I C 2.299 178.432 176.117 0.027 0.000 1.097 289 I CA 1.606 62.914 61.300 0.013 0.000 1.363 289 I CB -1.036 36.984 38.000 0.034 0.000 1.051 289 I HN 0.375 nan 8.210 nan 0.000 0.413 290 M N -0.004 119.581 119.600 -0.024 0.000 2.618 290 M HA 0.127 4.607 4.480 0.000 0.000 0.240 290 M C 0.994 177.268 176.300 -0.045 0.000 1.123 290 M CA 0.393 55.675 55.300 -0.030 0.000 1.060 290 M CB -0.070 32.421 32.600 -0.181 0.000 1.535 290 M HN 0.295 nan 8.290 nan 0.000 0.507 291 A N 1.052 123.824 122.820 -0.079 0.000 2.687 291 A HA -0.104 4.216 4.320 0.000 0.000 0.299 291 A C 0.451 177.870 177.584 -0.274 0.000 1.497 291 A CA 0.572 52.502 52.037 -0.178 0.000 0.751 291 A CB -2.127 16.879 19.000 0.010 0.000 1.048 291 A HN 0.641 nan 8.150 nan 0.000 0.464 292 A N 0.034 122.697 122.820 -0.262 0.000 2.354 292 A HA 0.687 5.007 4.320 0.000 0.000 0.269 292 A C -1.828 175.566 177.584 -0.315 0.000 1.109 292 A CA -1.460 50.411 52.037 -0.276 0.000 0.800 292 A CB 0.133 18.915 19.000 -0.363 0.000 1.045 292 A HN 0.377 nan 8.150 nan 0.000 0.489 293 P HA 0.148 nan 4.420 nan 0.000 0.266 293 P C -0.857 176.280 177.300 -0.271 0.000 1.195 293 P CA 0.360 63.170 63.100 -0.482 0.000 0.768 293 P CB 0.312 31.674 31.700 -0.562 0.000 0.838 294 L N 3.965 124.956 121.223 -0.387 0.000 2.360 294 L HA 0.373 4.713 4.340 0.000 0.000 0.265 294 L C -0.356 176.428 176.870 -0.143 0.000 1.066 294 L CA -0.260 54.520 54.840 -0.101 0.000 0.929 294 L CB -0.455 41.598 42.059 -0.010 0.000 1.306 294 L HN 0.304 nan 8.230 nan 0.000 0.434 295 F N 2.445 122.486 119.950 0.152 0.000 2.313 295 F HA 0.413 4.940 4.527 0.000 0.000 0.369 295 F C 0.727 176.542 175.800 0.024 0.000 1.109 295 F CA -0.669 57.405 58.000 0.123 0.000 1.132 295 F CB 1.002 40.053 39.000 0.085 0.000 1.291 295 F HN 0.327 nan 8.300 nan 0.000 0.496 296 M N 2.201 121.879 119.600 0.131 0.000 2.248 296 M HA 0.086 4.566 4.480 0.000 0.000 0.345 296 M C 0.375 176.508 176.300 -0.279 0.000 1.243 296 M CA 0.486 55.738 55.300 -0.080 0.000 1.090 296 M CB 0.615 33.109 32.600 -0.176 0.000 1.683 296 M HN 0.436 nan 8.290 nan 0.000 0.450 297 S N 3.375 118.911 115.700 -0.273 0.000 2.653 297 S HA 0.528 4.998 4.470 0.000 0.000 0.272 297 S C -1.133 173.336 174.600 -0.219 0.000 1.221 297 S CA -0.778 57.182 58.200 -0.400 0.000 1.149 297 S CB -0.020 63.030 63.200 -0.250 0.000 1.029 297 S HN 0.870 nan 8.310 nan 0.000 0.481 298 N N 1.947 120.610 118.700 -0.061 0.000 3.364 298 N HA 0.410 5.150 4.740 0.000 0.000 0.294 298 N C -2.096 173.634 175.510 0.367 0.000 1.562 298 N CA -0.781 52.298 53.050 0.047 0.000 0.862 298 N CB 0.450 38.916 38.487 -0.035 0.000 1.691 298 N HN 0.206 nan 8.380 nan 0.000 0.572 299 D N 0.145 120.669 120.400 0.206 0.000 2.441 299 D HA 0.330 4.970 4.640 0.000 0.000 0.231 299 D C 0.630 177.001 176.300 0.118 0.000 1.073 299 D CA -0.446 53.744 54.000 0.317 0.000 0.850 299 D CB 0.699 41.697 40.800 0.330 0.000 1.062 299 D HN 0.602 nan 8.370 nan 0.000 0.524 300 L N 3.070 124.285 121.223 -0.013 0.000 2.362 300 L HA -0.056 4.284 4.340 0.000 0.000 0.219 300 L C 2.067 178.898 176.870 -0.065 0.000 1.134 300 L CA 0.683 55.449 54.840 -0.123 0.000 0.807 300 L CB -0.048 41.797 42.059 -0.357 0.000 0.927 300 L HN 0.221 nan 8.230 nan 0.000 0.447 301 R N -1.200 119.214 120.500 -0.143 0.000 2.200 301 R HA 0.049 4.389 4.340 0.000 0.000 0.208 301 R C 0.092 176.072 176.300 -0.533 0.000 1.033 301 R CA 0.589 56.480 56.100 -0.347 0.000 1.000 301 R CB 0.103 30.113 30.300 -0.483 0.000 0.906 301 R HN 0.376 nan 8.270 nan 0.000 0.462 302 H N -0.146 118.958 119.070 0.057 0.000 2.488 302 H HA 0.327 4.883 4.556 0.000 0.000 0.237 302 H C -1.202 174.141 175.328 0.025 0.000 1.395 302 H CA -0.419 55.658 56.048 0.048 0.000 1.491 302 H CB 0.536 30.336 29.762 0.063 0.000 1.567 302 H HN 0.042 nan 8.280 nan 0.000 0.508 303 I N 1.967 122.603 120.570 0.110 0.000 2.569 303 I HA 0.224 4.394 4.170 0.000 0.000 0.290 303 I C 0.087 176.255 176.117 0.084 0.000 1.088 303 I CA -0.563 60.788 61.300 0.086 0.000 1.047 303 I CB 1.634 39.707 38.000 0.121 0.000 1.237 303 I HN 0.371 nan 8.210 nan 0.000 0.421 304 S N 6.338 122.072 115.700 0.056 0.000 2.579 304 S HA 0.308 4.778 4.470 0.000 0.000 0.275 304 S C -1.944 172.684 174.600 0.047 0.000 1.345 304 S CA -0.664 57.560 58.200 0.040 0.000 1.031 304 S CB 0.848 64.059 63.200 0.019 0.000 0.892 304 S HN 0.538 nan 8.310 nan 0.000 0.529 305 P HA -0.138 nan 4.420 nan 0.000 0.218 305 P C 1.629 178.927 177.300 -0.004 0.000 1.148 305 P CA 1.160 64.257 63.100 -0.004 0.000 0.822 305 P CB 0.044 31.726 31.700 -0.029 0.000 0.784 306 Q N -0.655 119.133 119.800 -0.021 0.000 2.016 306 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 306 Q C 2.106 178.185 176.000 0.131 0.000 0.978 306 Q CA 1.709 57.490 55.803 -0.037 0.000 0.833 306 Q CB -0.585 28.048 28.738 -0.176 0.000 0.895 306 Q HN 0.106 nan 8.270 nan 0.000 0.427 307 A N 1.293 124.203 122.820 0.149 0.000 1.902 307 A HA -0.225 4.095 4.320 0.000 0.000 0.217 307 A C 2.017 179.726 177.584 0.207 0.000 1.181 307 A CA 1.718 53.869 52.037 0.190 0.000 0.623 307 A CB -0.575 18.497 19.000 0.120 0.000 0.818 307 A HN 0.362 nan 8.150 nan 0.000 0.443 308 K N -0.205 120.310 120.400 0.192 0.000 2.032 308 K HA -0.132 4.188 4.320 0.000 0.000 0.209 308 K C 2.176 178.805 176.600 0.048 0.000 1.048 308 K CA 1.386 57.783 56.287 0.184 0.000 0.927 308 K CB -0.390 32.145 32.500 0.059 0.000 0.712 308 K HN 0.341 nan 8.250 nan 0.000 0.441 309 A N 1.450 124.294 122.820 0.040 0.000 1.908 309 A HA -0.175 4.145 4.320 0.000 0.000 0.218 309 A C 2.075 179.720 177.584 0.103 0.000 1.181 309 A CA 1.508 53.566 52.037 0.035 0.000 0.627 309 A CB -0.638 18.380 19.000 0.031 0.000 0.818 309 A HN 0.420 nan 8.150 nan 0.000 0.445 310 L N -0.399 120.932 121.223 0.179 0.000 2.017 310 L HA -0.068 4.272 4.340 0.000 0.000 0.208 310 L C 2.250 179.213 176.870 0.154 0.000 1.073 310 L CA 1.721 56.670 54.840 0.182 0.000 0.745 310 L CB -0.507 41.681 42.059 0.215 0.000 0.894 310 L HN 0.385 nan 8.230 nan 0.000 0.432 311 L N -1.031 120.314 121.223 0.204 0.000 2.201 311 L HA -0.157 4.183 4.340 0.000 0.000 0.212 311 L C 2.062 179.161 176.870 0.383 0.000 1.105 311 L CA 0.992 56.012 54.840 0.299 0.000 0.775 311 L CB -0.347 41.947 42.059 0.392 0.000 0.913 311 L HN 0.408 nan 8.230 nan 0.000 0.440 312 Q N -1.007 118.923 119.800 0.216 0.000 2.246 312 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 312 Q C -0.034 176.015 176.000 0.082 0.000 0.883 312 Q CA -0.269 55.616 55.803 0.137 0.000 0.952 312 Q CB 0.293 28.963 28.738 -0.114 0.000 1.078 312 Q HN 0.239 nan 8.270 nan 0.000 0.493 313 D N 1.823 122.279 120.400 0.093 0.000 2.368 313 D HA -0.059 4.581 4.640 0.000 0.000 0.268 313 D C 0.702 177.026 176.300 0.041 0.000 1.298 313 D CA 0.520 54.556 54.000 0.060 0.000 0.938 313 D CB 0.705 41.546 40.800 0.069 0.000 1.101 313 D HN 0.062 nan 8.370 nan 0.000 0.509 314 K N 2.797 123.210 120.400 0.021 0.000 2.059 314 K HA -0.189 4.132 4.320 0.000 0.000 0.212 314 K C 1.112 177.713 176.600 0.001 0.000 1.050 314 K CA 1.445 57.735 56.287 0.005 0.000 0.927 314 K CB 0.194 32.694 32.500 -0.001 0.000 0.714 314 K HN 0.512 nan 8.250 nan 0.000 0.447 315 D N -0.024 120.381 120.400 0.009 0.000 2.144 315 D HA -0.107 4.533 4.640 0.000 0.000 0.200 315 D C 1.989 178.291 176.300 0.004 0.000 0.978 315 D CA 0.901 54.905 54.000 0.008 0.000 0.833 315 D CB -0.072 40.739 40.800 0.018 0.000 0.961 315 D HN 0.000 nan 8.370 nan 0.000 0.470 316 V N 1.415 121.336 119.914 0.011 0.000 2.323 316 V HA -0.168 3.953 4.120 0.000 0.000 0.244 316 V C 2.570 178.660 176.094 -0.008 0.000 1.041 316 V CA 0.904 63.208 62.300 0.007 0.000 1.025 316 V CB -0.312 31.522 31.823 0.019 0.000 0.656 316 V HN 0.139 nan 8.190 nan 0.000 0.451 317 I N 0.795 121.360 120.570 -0.009 0.000 2.264 317 I HA -0.261 3.909 4.170 0.000 0.000 0.248 317 I C 2.644 178.720 176.117 -0.068 0.000 1.111 317 I CA 1.503 62.774 61.300 -0.048 0.000 1.382 317 I CB -0.540 37.425 38.000 -0.059 0.000 1.060 317 I HN 0.296 nan 8.210 nan 0.000 0.418 318 A N 0.842 123.634 122.820 -0.046 0.000 1.972 318 A HA -0.155 4.165 4.320 0.000 0.000 0.219 318 A C 2.283 179.836 177.584 -0.052 0.000 1.169 318 A CA 1.368 53.377 52.037 -0.047 0.000 0.635 318 A CB -0.680 18.302 19.000 -0.029 0.000 0.810 318 A HN 0.377 nan 8.150 nan 0.000 0.446 319 I N -0.069 120.475 120.570 -0.043 0.000 2.163 319 I HA -0.273 3.897 4.170 0.000 0.000 0.240 319 I C 2.568 178.640 176.117 -0.074 0.000 1.081 319 I CA 1.528 62.800 61.300 -0.047 0.000 1.353 319 I CB -0.465 37.519 38.000 -0.026 0.000 1.054 319 I HN 0.502 nan 8.210 nan 0.000 0.407 320 N N 0.869 119.517 118.700 -0.086 0.000 2.094 320 N HA -0.237 4.503 4.740 0.000 0.000 0.191 320 N C 1.487 176.872 175.510 -0.208 0.000 1.023 320 N CA 1.423 54.389 53.050 -0.141 0.000 0.857 320 N CB 0.062 38.470 38.487 -0.132 0.000 1.013 320 N HN 0.388 nan 8.380 nan 0.000 0.426 321 Q N 0.990 120.689 119.800 -0.168 0.000 2.280 321 Q HA 0.035 4.375 4.340 0.000 0.000 0.202 321 Q C -0.635 175.301 176.000 -0.107 0.000 0.903 321 Q CA -0.101 55.599 55.803 -0.171 0.000 0.948 321 Q CB -0.494 28.159 28.738 -0.141 0.000 1.058 321 Q HN 0.390 nan 8.270 nan 0.000 0.493 322 D N 2.107 122.454 120.400 -0.089 0.000 2.533 322 D HA -0.057 4.583 4.640 0.000 0.000 0.236 322 D C -1.194 175.101 176.300 -0.010 0.000 1.137 322 D CA -0.895 53.075 54.000 -0.050 0.000 0.867 322 D CB 1.074 41.840 40.800 -0.057 0.000 1.170 322 D HN -0.014 nan 8.370 nan 0.000 0.474 323 P HA -0.124 nan 4.420 nan 0.000 0.226 323 P C 1.716 179.052 177.300 0.059 0.000 1.153 323 P CA 0.457 63.580 63.100 0.039 0.000 0.777 323 P CB 0.190 31.904 31.700 0.023 0.000 0.794 324 L N -0.212 121.029 121.223 0.031 0.000 2.083 324 L HA -0.072 4.268 4.340 0.000 0.000 0.209 324 L C 1.470 178.396 176.870 0.093 0.000 1.083 324 L CA 1.843 56.702 54.840 0.031 0.000 0.752 324 L CB -1.312 40.732 42.059 -0.025 0.000 0.899 324 L HN 0.193 nan 8.230 nan 0.000 0.433 325 G N 0.789 109.686 108.800 0.162 0.000 2.221 325 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 325 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 325 G C 0.156 175.228 174.900 0.288 0.000 1.041 325 G CA 0.160 45.486 45.100 0.378 0.000 0.807 325 G HN 0.329 nan 8.290 nan 0.000 0.502 326 K N 0.372 120.866 120.400 0.157 0.000 2.253 326 K HA 0.258 4.578 4.320 0.000 0.000 0.277 326 K C 0.702 177.392 176.600 0.150 0.000 1.053 326 K CA -0.473 55.889 56.287 0.126 0.000 0.892 326 K CB 1.270 33.807 32.500 0.062 0.000 1.102 326 K HN 0.592 nan 8.250 nan 0.000 0.469 327 Q N 1.564 121.478 119.800 0.189 0.000 2.364 327 Q HA 0.150 4.490 4.340 0.000 0.000 0.267 327 Q C 0.221 176.329 176.000 0.180 0.000 0.999 327 Q CA -0.028 55.882 55.803 0.179 0.000 0.886 327 Q CB 0.758 29.608 28.738 0.188 0.000 1.243 327 Q HN 0.739 nan 8.270 nan 0.000 0.415 328 G N 1.798 110.680 108.800 0.137 0.000 2.563 328 G HA2 0.431 4.391 3.960 0.000 0.000 0.283 328 G HA3 0.431 4.391 3.960 0.000 0.000 0.283 328 G C -1.302 173.705 174.900 0.178 0.000 1.309 328 G CA -0.120 45.024 45.100 0.073 0.000 1.022 328 G HN 0.755 nan 8.290 nan 0.000 0.501 329 Y N -3.760 116.623 120.300 0.138 0.000 2.725 329 Y HA 0.568 5.118 4.550 0.000 0.000 0.333 329 Y C -0.470 175.187 175.900 -0.404 0.000 1.242 329 Y CA -1.422 56.617 58.100 -0.102 0.000 1.059 329 Y CB 1.096 39.485 38.460 -0.117 0.000 1.306 329 Y HN 0.521 nan 8.280 nan 0.000 0.454 330 Q N 1.709 121.065 119.800 -0.740 0.000 2.307 330 Q HA 0.249 4.589 4.340 0.000 0.000 0.259 330 Q C -0.089 175.765 176.000 -0.243 0.000 0.998 330 Q CA -0.349 54.836 55.803 -1.030 0.000 0.923 330 Q CB 1.338 29.328 28.738 -1.246 0.000 1.196 330 Q HN 0.889 nan 8.270 nan 0.000 0.416 331 L N 4.780 125.927 121.223 -0.126 0.000 2.102 331 L HA 0.165 4.505 4.340 0.000 0.000 0.202 331 L C 0.002 176.859 176.870 -0.021 0.000 1.076 331 L CA 1.531 56.404 54.840 0.054 0.000 0.761 331 L CB 0.275 42.380 42.059 0.077 0.000 0.921 331 L HN 0.540 nan 8.230 nan 0.000 0.444 332 R N -0.805 119.666 120.500 -0.048 0.000 2.740 332 R HA 0.542 4.882 4.340 0.000 0.000 0.273 332 R C -1.352 174.949 176.300 0.001 0.000 0.998 332 R CA -0.603 55.494 56.100 -0.005 0.000 0.900 332 R CB 1.882 32.215 30.300 0.055 0.000 1.223 332 R HN 0.148 nan 8.270 nan 0.000 0.466 333 Q N 0.671 120.491 119.800 0.033 0.000 2.340 333 Q HA 0.633 4.974 4.340 0.000 0.000 0.276 333 Q C -1.553 174.503 176.000 0.094 0.000 1.048 333 Q CA -0.669 55.173 55.803 0.066 0.000 0.832 333 Q CB 2.686 31.445 28.738 0.036 0.000 1.373 333 Q HN 0.859 nan 8.270 nan 0.000 0.409 334 G N 2.099 110.980 108.800 0.135 0.000 2.343 334 G HA2 0.266 4.226 3.960 0.000 0.000 0.298 334 G HA3 0.266 4.226 3.960 0.000 0.000 0.298 334 G C -0.990 174.034 174.900 0.208 0.000 1.644 334 G CA -0.058 45.126 45.100 0.140 0.000 0.958 334 G HN 0.825 nan 8.290 nan 0.000 0.702 335 D N 0.594 121.082 120.400 0.147 0.000 2.723 335 D HA -0.186 4.454 4.640 0.000 0.000 0.236 335 D C 0.986 177.293 176.300 0.012 0.000 1.138 335 D CA 1.742 55.827 54.000 0.142 0.000 0.676 335 D CB -0.936 40.028 40.800 0.272 0.000 1.069 335 D HN 0.965 nan 8.370 nan 0.000 0.430 336 N N -1.333 117.348 118.700 -0.032 0.000 2.708 336 N HA -0.254 4.486 4.740 0.000 0.000 0.249 336 N C -0.622 174.701 175.510 -0.312 0.000 1.097 336 N CA 1.425 54.389 53.050 -0.144 0.000 0.710 336 N CB -1.430 36.947 38.487 -0.184 0.000 1.032 336 N HN 0.483 nan 8.380 nan 0.000 0.551 337 F N 0.497 120.465 119.950 0.031 0.000 2.522 337 F HA 0.442 4.969 4.527 0.000 0.000 0.324 337 F C 0.685 176.463 175.800 -0.036 0.000 1.077 337 F CA -0.706 57.262 58.000 -0.053 0.000 0.944 337 F CB 1.712 40.607 39.000 -0.175 0.000 1.175 337 F HN -0.208 nan 8.300 nan 0.000 0.468 338 E N 1.568 121.881 120.200 0.189 0.000 2.248 338 E HA 0.548 4.898 4.350 0.000 0.000 0.267 338 E C -1.547 175.150 176.600 0.161 0.000 0.877 338 E CA -0.890 55.634 56.400 0.206 0.000 0.759 338 E CB 3.091 33.028 29.700 0.394 0.000 1.182 338 E HN 0.213 nan 8.360 nan 0.000 0.418 339 V N 2.874 122.860 119.914 0.120 0.000 2.409 339 V HA 0.387 4.507 4.120 0.000 0.000 0.291 339 V C -1.081 175.120 176.094 0.179 0.000 1.020 339 V CA -0.765 61.601 62.300 0.110 0.000 0.848 339 V CB 0.430 32.258 31.823 0.008 0.000 0.990 339 V HN 0.591 nan 8.190 nan 0.000 0.430 340 W N 2.802 124.070 121.300 -0.054 0.000 2.706 340 W HA 0.771 5.431 4.660 0.000 0.000 0.346 340 W C 0.115 176.555 176.519 -0.132 0.000 1.071 340 W CA -0.832 56.461 57.345 -0.088 0.000 1.206 340 W CB 1.313 30.735 29.460 -0.064 0.000 1.413 340 W HN 0.664 nan 8.180 nan 0.000 0.542 341 E N 0.975 121.134 120.200 -0.070 0.000 2.383 341 E HA 0.708 5.058 4.350 0.000 0.000 0.275 341 E C -1.427 175.063 176.600 -0.185 0.000 0.918 341 E CA -1.382 54.973 56.400 -0.077 0.000 0.764 341 E CB 2.845 32.527 29.700 -0.030 0.000 1.252 341 E HN 0.462 nan 8.360 nan 0.000 0.449 342 R N 2.013 122.534 120.500 0.034 0.000 2.532 342 R HA 0.389 4.729 4.340 0.000 0.000 0.297 342 R C -2.679 173.536 176.300 -0.141 0.000 0.984 342 R CA -2.216 53.870 56.100 -0.024 0.000 0.884 342 R CB 1.980 32.267 30.300 -0.020 0.000 1.182 342 R HN 0.426 nan 8.270 nan 0.000 0.442 343 P HA 0.142 nan 4.420 nan 0.000 0.276 343 P C -0.803 176.168 177.300 -0.549 0.000 1.235 343 P CA 0.034 62.595 63.100 -0.899 0.000 0.772 343 P CB 0.961 32.386 31.700 -0.459 0.000 0.871 344 L N 1.390 122.234 121.223 -0.631 0.000 2.286 344 L HA 0.448 4.788 4.340 0.000 0.000 0.265 344 L C 0.783 177.483 176.870 -0.284 0.000 1.012 344 L CA -1.090 53.561 54.840 -0.315 0.000 0.818 344 L CB 1.189 43.128 42.059 -0.200 0.000 1.337 344 L HN 0.244 nan 8.230 nan 0.000 0.438 345 S N 0.027 115.637 115.700 -0.151 0.000 2.568 345 S HA 0.322 4.792 4.470 0.000 0.000 0.282 345 S C 0.924 175.474 174.600 -0.083 0.000 1.338 345 S CA 0.196 58.337 58.200 -0.100 0.000 1.045 345 S CB 0.786 63.956 63.200 -0.050 0.000 0.873 345 S HN 1.071 nan 8.310 nan 0.000 0.516 346 G N 0.834 109.604 108.800 -0.050 0.000 2.198 346 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 346 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 346 G C 0.340 175.250 174.900 0.017 0.000 1.042 346 G CA -0.144 44.951 45.100 -0.007 0.000 0.791 346 G HN 1.275 nan 8.290 nan 0.000 0.502 347 L N -3.899 117.314 121.223 -0.017 0.000 4.232 347 L HA -0.213 4.128 4.340 0.000 0.000 0.415 347 L C 1.332 178.318 176.870 0.195 0.000 1.168 347 L CA 0.814 55.712 54.840 0.098 0.000 0.966 347 L CB -2.163 40.022 42.059 0.210 0.000 2.052 347 L HN 1.539 nan 8.230 nan 0.000 0.887 348 A N -0.576 122.249 122.820 0.010 0.000 2.286 348 A HA 0.711 5.032 4.320 0.000 0.000 0.286 348 A C -0.384 177.198 177.584 -0.004 0.000 1.097 348 A CA -0.110 51.989 52.037 0.103 0.000 0.821 348 A CB 0.759 19.779 19.000 0.034 0.000 1.076 348 A HN 0.316 nan 8.150 nan 0.000 0.490 349 W N -0.535 120.786 121.300 0.035 0.000 3.138 349 W HA 0.557 5.217 4.660 0.000 0.000 0.331 349 W C -0.459 176.063 176.519 0.006 0.000 1.166 349 W CA -0.498 56.860 57.345 0.021 0.000 1.212 349 W CB 2.374 31.848 29.460 0.023 0.000 1.399 349 W HN 0.950 nan 8.180 nan 0.000 0.514 350 A N 2.598 125.530 122.820 0.186 0.000 2.292 350 A HA 0.754 5.074 4.320 0.000 0.000 0.319 350 A C -1.125 176.539 177.584 0.134 0.000 1.206 350 A CA -0.441 51.666 52.037 0.117 0.000 0.835 350 A CB 1.234 20.262 19.000 0.048 0.000 1.164 350 A HN 0.273 nan 8.150 nan 0.000 0.505 351 V N 1.632 121.600 119.914 0.090 0.000 2.487 351 V HA 0.703 4.823 4.120 0.000 0.000 0.298 351 V C 0.243 176.364 176.094 0.045 0.000 1.028 351 V CA -0.317 62.024 62.300 0.067 0.000 0.860 351 V CB 1.517 33.360 31.823 0.035 0.000 0.991 351 V HN 1.197 nan 8.190 nan 0.000 0.427 352 A N 6.387 129.246 122.820 0.064 0.000 2.318 352 A HA 0.907 5.227 4.320 0.000 0.000 0.317 352 A C -0.582 177.033 177.584 0.051 0.000 1.159 352 A CA -0.568 51.489 52.037 0.033 0.000 0.799 352 A CB 0.967 19.957 19.000 -0.015 0.000 1.194 352 A HN 0.820 nan 8.150 nan 0.000 0.479 353 M N 3.767 123.371 119.600 0.007 0.000 2.114 353 M HA 0.436 4.916 4.480 0.000 0.000 0.332 353 M C -0.967 175.345 176.300 0.020 0.000 1.014 353 M CA 0.102 55.389 55.300 -0.021 0.000 0.956 353 M CB 1.210 33.752 32.600 -0.098 0.000 1.551 353 M HN 0.528 nan 8.290 nan 0.000 0.427 354 I N 2.462 123.073 120.570 0.068 0.000 2.392 354 I HA 0.338 4.508 4.170 0.000 0.000 0.295 354 I C -0.012 176.193 176.117 0.147 0.000 0.985 354 I CA -0.785 60.570 61.300 0.093 0.000 1.221 354 I CB 1.405 39.468 38.000 0.104 0.000 1.366 354 I HN 0.592 nan 8.210 nan 0.000 0.467 355 N N 5.444 124.203 118.700 0.097 0.000 2.457 355 N HA 0.231 4.971 4.740 0.000 0.000 0.250 355 N C 0.341 175.841 175.510 -0.017 0.000 0.982 355 N CA -0.387 52.650 53.050 -0.021 0.000 0.941 355 N CB 0.945 39.436 38.487 0.007 0.000 1.120 355 N HN 0.403 nan 8.380 nan 0.000 0.505 356 R N 1.688 122.156 120.500 -0.053 0.000 2.334 356 R HA 0.068 4.408 4.340 0.000 0.000 0.216 356 R C 0.029 176.343 176.300 0.024 0.000 0.905 356 R CA -0.022 56.119 56.100 0.068 0.000 1.064 356 R CB 0.026 30.368 30.300 0.070 0.000 1.046 356 R HN 0.642 nan 8.270 nan 0.000 0.508 357 Q N 1.593 121.342 119.800 -0.086 0.000 2.296 357 Q HA 0.013 4.353 4.340 0.000 0.000 0.262 357 Q C -0.474 175.519 176.000 -0.011 0.000 0.981 357 Q CA 0.342 56.107 55.803 -0.063 0.000 0.905 357 Q CB 0.651 29.310 28.738 -0.131 0.000 1.186 357 Q HN 0.143 nan 8.270 nan 0.000 0.399 358 E N 5.053 125.269 120.200 0.027 0.000 2.542 358 E HA 0.273 4.623 4.350 0.000 0.000 0.224 358 E C -0.574 176.037 176.600 0.017 0.000 1.110 358 E CA -0.042 56.381 56.400 0.038 0.000 1.350 358 E CB 0.380 30.143 29.700 0.105 0.000 1.302 358 E HN 0.517 nan 8.360 nan 0.000 0.435 359 I N -0.952 119.620 120.570 0.003 0.000 3.004 359 I HA 0.477 4.647 4.170 0.000 0.000 0.305 359 I C 0.110 176.228 176.117 0.003 0.000 1.312 359 I CA -0.132 61.171 61.300 0.005 0.000 0.992 359 I CB 1.713 39.718 38.000 0.009 0.000 1.282 359 I HN 0.329 nan 8.210 nan 0.000 0.449 360 G N 3.114 111.919 108.800 0.008 0.000 2.553 360 G HA2 0.025 3.985 3.960 0.000 0.000 0.242 360 G HA3 0.025 3.985 3.960 0.000 0.000 0.242 360 G C -0.086 174.824 174.900 0.016 0.000 1.277 360 G CA -0.114 44.994 45.100 0.014 0.000 0.910 360 G HN 1.284 nan 8.290 nan 0.000 0.576 361 G N -0.681 108.136 108.800 0.030 0.000 3.075 361 G HA2 0.802 4.762 3.960 0.000 0.000 0.253 361 G HA3 0.802 4.762 3.960 0.000 0.000 0.253 361 G C -2.861 172.076 174.900 0.062 0.000 1.353 361 G CA -0.408 44.715 45.100 0.038 0.000 1.051 361 G HN 0.726 nan 8.290 nan 0.000 0.553 362 P HA 0.209 nan 4.420 nan 0.000 0.265 362 P C -0.515 176.910 177.300 0.208 0.000 1.193 362 P CA 0.278 63.460 63.100 0.137 0.000 0.765 362 P CB 0.507 32.286 31.700 0.131 0.000 0.823 363 R N 1.368 122.023 120.500 0.258 0.000 2.562 363 R HA 0.422 4.762 4.340 0.000 0.000 0.298 363 R C 0.104 176.587 176.300 0.305 0.000 0.961 363 R CA -0.701 55.593 56.100 0.323 0.000 0.881 363 R CB 1.548 32.069 30.300 0.367 0.000 1.159 363 R HN 0.526 nan 8.270 nan 0.000 0.450 364 S N 2.027 117.805 115.700 0.130 0.000 2.564 364 S HA 0.180 4.650 4.470 0.000 0.000 0.278 364 S C -0.682 173.833 174.600 -0.142 0.000 1.333 364 S CA -0.393 57.640 58.200 -0.278 0.000 1.048 364 S CB 0.698 63.646 63.200 -0.419 0.000 0.900 364 S HN 0.594 nan 8.310 nan 0.000 0.505 365 Y N 1.891 121.945 120.300 -0.411 0.000 2.406 365 Y HA 0.525 5.075 4.550 0.000 0.000 0.340 365 Y C -0.205 175.490 175.900 -0.342 0.000 0.975 365 Y CA -0.346 57.432 58.100 -0.537 0.000 1.056 365 Y CB 2.070 40.057 38.460 -0.787 0.000 1.210 365 Y HN 1.044 nan 8.280 nan 0.000 0.448 366 T N 5.012 119.103 114.554 -0.772 0.000 2.863 366 T HA 0.760 5.110 4.350 0.000 0.000 0.285 366 T C -1.281 173.068 174.700 -0.584 0.000 1.009 366 T CA -0.650 61.156 62.100 -0.490 0.000 0.989 366 T CB 1.592 70.269 68.868 -0.318 0.000 1.004 366 T HN 0.716 nan 8.240 nan 0.000 0.455 367 I N 1.615 122.007 120.570 -0.298 0.000 2.752 367 I HA 0.673 4.843 4.170 0.000 0.000 0.295 367 I C -0.481 175.540 176.117 -0.161 0.000 1.219 367 I CA -1.160 60.013 61.300 -0.212 0.000 1.030 367 I CB 1.965 39.928 38.000 -0.062 0.000 1.259 367 I HN 1.058 nan 8.210 nan 0.000 0.423 368 A N 5.339 128.059 122.820 -0.168 0.000 2.454 368 A HA 0.343 4.663 4.320 0.000 0.000 0.260 368 A C 1.107 178.571 177.584 -0.201 0.000 1.106 368 A CA 0.098 52.023 52.037 -0.187 0.000 0.780 368 A CB 0.534 19.398 19.000 -0.226 0.000 1.044 368 A HN 1.057 nan 8.150 nan 0.000 0.498 369 V N 0.736 120.533 119.914 -0.194 0.000 2.720 369 V HA -0.119 4.001 4.120 0.000 0.000 0.256 369 V C 2.097 178.037 176.094 -0.258 0.000 1.082 369 V CA 2.126 64.314 62.300 -0.187 0.000 1.101 369 V CB -1.490 30.267 31.823 -0.111 0.000 0.693 369 V HN 0.996 nan 8.190 nan 0.000 0.479 370 A N 0.587 123.130 122.820 -0.461 0.000 2.019 370 A HA -0.096 4.224 4.320 0.000 0.000 0.219 370 A C 2.378 179.793 177.584 -0.283 0.000 1.164 370 A CA 1.994 53.640 52.037 -0.652 0.000 0.644 370 A CB -0.731 17.518 19.000 -1.250 0.000 0.805 370 A HN 0.601 nan 8.150 nan 0.000 0.449 371 S N -0.726 114.837 115.700 -0.228 0.000 2.489 371 S HA 0.151 4.621 4.470 0.000 0.000 0.228 371 S C 0.341 174.868 174.600 -0.121 0.000 0.995 371 S CA 0.124 58.242 58.200 -0.136 0.000 0.934 371 S CB -0.213 62.920 63.200 -0.111 0.000 0.771 371 S HN 0.298 nan 8.310 nan 0.000 0.522 372 L N 1.041 122.165 121.223 -0.165 0.000 2.375 372 L HA 0.498 4.838 4.340 0.000 0.000 0.271 372 L C 1.389 178.018 176.870 -0.401 0.000 1.107 372 L CA 0.306 55.017 54.840 -0.215 0.000 0.806 372 L CB -0.366 41.580 42.059 -0.188 0.000 1.146 372 L HN 0.310 nan 8.230 nan 0.000 0.447 373 G N 2.057 110.454 108.800 -0.673 0.000 2.305 373 G HA2 -0.375 3.585 3.960 0.000 0.000 0.287 373 G HA3 -0.375 3.585 3.960 0.000 0.000 0.287 373 G C 0.827 175.209 174.900 -0.864 0.000 1.036 373 G CA 0.809 44.961 45.100 -1.579 0.000 0.887 373 G HN 0.772 nan 8.290 nan 0.000 0.505 374 K N -2.615 117.608 120.400 -0.295 0.000 3.088 374 K HA -0.202 4.118 4.320 0.000 0.000 0.273 374 K C 1.785 178.357 176.600 -0.046 0.000 1.111 374 K CA 1.528 57.766 56.287 -0.081 0.000 0.803 374 K CB -1.436 31.089 32.500 0.041 0.000 1.226 374 K HN 2.233 nan 8.250 nan 0.000 0.485 375 G N -1.616 107.153 108.800 -0.051 0.000 2.179 375 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 375 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 375 G C 0.623 175.632 174.900 0.181 0.000 0.977 375 G CA 0.319 45.541 45.100 0.204 0.000 0.641 375 G HN 0.231 nan 8.290 nan 0.000 0.533 376 V N 0.276 120.146 119.914 -0.073 0.000 2.795 376 V HA 0.316 4.436 4.120 0.000 0.000 0.243 376 V C 3.007 179.087 176.094 -0.023 0.000 1.069 376 V CA 2.019 64.296 62.300 -0.037 0.000 1.089 376 V CB -0.286 31.566 31.823 0.048 0.000 0.756 376 V HN 0.778 nan 8.190 nan 0.000 0.471 377 A N -0.765 121.881 122.820 -0.289 0.000 1.917 377 A HA -0.269 4.051 4.320 0.000 0.000 0.219 377 A C 1.788 179.448 177.584 0.126 0.000 1.182 377 A CA 2.379 54.383 52.037 -0.056 0.000 0.633 377 A CB -0.756 18.091 19.000 -0.255 0.000 0.819 377 A HN 0.604 nan 8.150 nan 0.000 0.448 378 c N -0.447 118.244 118.600 0.152 0.000 2.638 378 c HA 0.381 4.952 4.570 0.000 0.000 0.282 378 c C 0.368 174.688 174.090 0.383 0.000 1.473 378 c CA -0.774 55.705 56.329 0.249 0.000 1.781 378 c CB -1.943 40.684 42.510 0.193 0.000 2.780 378 c HN 0.588 nan 8.230 nan 0.000 0.531 379 N N 1.965 120.806 118.700 0.235 0.000 2.469 379 N HA 0.349 5.089 4.740 0.000 0.000 0.253 379 N C -1.286 174.232 175.510 0.013 0.000 0.970 379 N CA -1.258 51.792 53.050 0.000 0.000 0.940 379 N CB 1.589 39.878 38.487 -0.329 0.000 1.128 379 N HN 0.078 nan 8.380 nan 0.000 0.503 380 P HA 0.209 nan 4.420 nan 0.000 0.240 380 P C -0.747 176.668 177.300 0.190 0.000 1.190 380 P CA 0.321 63.461 63.100 0.066 0.000 0.781 380 P CB 0.533 32.253 31.700 0.035 0.000 0.931 381 A N -0.529 122.418 122.820 0.211 0.000 2.609 381 A HA 0.656 4.976 4.320 0.000 0.000 0.291 381 A C -1.077 176.683 177.584 0.294 0.000 1.096 381 A CA -0.358 51.844 52.037 0.275 0.000 0.684 381 A CB 1.048 20.219 19.000 0.286 0.000 1.282 381 A HN 0.266 nan 8.150 nan 0.000 0.412 382 c N -1.420 117.373 118.600 0.323 0.000 2.994 382 c HA 0.849 5.419 4.570 0.000 0.000 0.305 382 c C -0.776 173.475 174.090 0.269 0.000 1.251 382 c CA -1.023 55.474 56.329 0.280 0.000 1.478 382 c CB 0.443 43.068 42.510 0.192 0.000 1.922 382 c HN 1.032 nan 8.230 nan 0.000 0.472 383 F N 2.529 122.482 119.950 0.005 0.000 2.405 383 F HA 0.741 5.268 4.527 0.000 0.000 0.355 383 F C -0.087 175.666 175.800 -0.080 0.000 1.121 383 F CA -0.720 57.145 58.000 -0.224 0.000 1.112 383 F CB 0.549 39.257 39.000 -0.486 0.000 1.126 383 F HN 0.565 nan 8.300 nan 0.000 0.481 384 I N 5.442 125.850 120.570 -0.271 0.000 2.359 384 I HA 0.311 4.482 4.170 0.000 0.000 0.294 384 I C -0.538 175.513 176.117 -0.110 0.000 0.987 384 I CA -0.434 60.772 61.300 -0.157 0.000 1.225 384 I CB 1.712 39.506 38.000 -0.344 0.000 1.366 384 I HN 0.496 nan 8.210 nan 0.000 0.466 385 T N 5.295 119.874 114.554 0.040 0.000 2.847 385 T HA 0.214 4.564 4.350 0.000 0.000 0.291 385 T C -0.414 174.311 174.700 0.041 0.000 0.998 385 T CA -0.552 61.600 62.100 0.086 0.000 0.967 385 T CB 1.430 70.396 68.868 0.163 0.000 0.954 385 T HN 0.542 nan 8.240 nan 0.000 0.441 386 Q N 3.376 123.195 119.800 0.031 0.000 2.332 386 Q HA 0.308 4.648 4.340 0.000 0.000 0.263 386 Q C 0.029 176.055 176.000 0.043 0.000 0.979 386 Q CA -0.178 55.643 55.803 0.029 0.000 0.885 386 Q CB 0.520 29.278 28.738 0.032 0.000 1.218 386 Q HN 0.716 nan 8.270 nan 0.000 0.405 387 L N 3.440 124.685 121.223 0.037 0.000 2.467 387 L HA 0.294 4.634 4.340 0.000 0.000 0.213 387 L C 0.073 176.969 176.870 0.044 0.000 1.053 387 L CA 0.229 55.093 54.840 0.040 0.000 0.847 387 L CB 0.461 42.539 42.059 0.032 0.000 1.075 387 L HN 0.547 nan 8.230 nan 0.000 0.479 388 L N -0.134 121.108 121.223 0.031 0.000 2.409 388 L HA 0.340 4.680 4.340 0.000 0.000 0.262 388 L C -1.833 175.053 176.870 0.028 0.000 0.992 388 L CA -1.492 53.364 54.840 0.026 0.000 0.817 388 L CB 2.672 44.715 42.059 -0.028 0.000 1.350 388 L HN -0.303 nan 8.230 nan 0.000 0.411 389 P HA -0.053 nan 4.420 nan 0.000 0.225 389 P C 0.061 177.481 177.300 0.200 0.000 1.156 389 P CA 0.811 63.985 63.100 0.123 0.000 0.787 389 P CB 0.301 32.112 31.700 0.184 0.000 0.802 390 V N -3.967 116.027 119.914 0.134 0.000 3.001 390 V HA 0.526 4.646 4.120 0.000 0.000 0.314 390 V C -0.286 175.856 176.094 0.080 0.000 1.099 390 V CA -1.732 60.636 62.300 0.113 0.000 0.989 390 V CB 2.351 34.230 31.823 0.092 0.000 1.040 390 V HN -0.264 nan 8.190 nan 0.000 0.434 391 K N 2.268 122.710 120.400 0.070 0.000 2.276 391 K HA 0.564 4.884 4.320 0.000 0.000 0.285 391 K C -0.481 176.154 176.600 0.059 0.000 1.062 391 K CA -0.434 55.890 56.287 0.060 0.000 0.918 391 K CB 0.679 33.212 32.500 0.054 0.000 1.055 391 K HN 0.877 nan 8.250 nan 0.000 0.477 392 R N 3.886 124.423 120.500 0.062 0.000 2.508 392 R HA 0.145 4.485 4.340 0.000 0.000 0.283 392 R C -1.225 175.119 176.300 0.073 0.000 1.120 392 R CA -0.648 55.490 56.100 0.063 0.000 0.958 392 R CB 1.048 31.381 30.300 0.055 0.000 1.215 392 R HN 0.485 nan 8.270 nan 0.000 0.427 393 K N 4.860 125.320 120.400 0.099 0.000 2.383 393 K HA 0.116 4.436 4.320 0.000 0.000 0.286 393 K C 0.655 177.265 176.600 0.016 0.000 1.051 393 K CA 0.055 56.420 56.287 0.130 0.000 0.974 393 K CB 0.827 33.488 32.500 0.268 0.000 0.968 393 K HN 0.551 nan 8.250 nan 0.000 0.475 394 L N 2.039 123.213 121.223 -0.081 0.000 2.529 394 L HA 0.120 4.460 4.340 0.000 0.000 0.223 394 L C 1.093 177.883 176.870 -0.133 0.000 1.113 394 L CA 0.158 54.976 54.840 -0.038 0.000 0.861 394 L CB -0.360 41.728 42.059 0.048 0.000 1.012 394 L HN 1.048 nan 8.230 nan 0.000 0.461 395 G N 0.085 108.510 108.800 -0.625 0.000 2.582 395 G HA2 -0.222 3.738 3.960 0.000 0.000 0.222 395 G HA3 -0.222 3.738 3.960 0.000 0.000 0.222 395 G C -0.667 173.738 174.900 -0.825 0.000 1.311 395 G CA -0.847 43.756 45.100 -0.827 0.000 0.915 395 G HN -0.078 nan 8.290 nan 0.000 0.528 396 F N 0.272 120.028 119.950 -0.323 0.000 2.412 396 F HA 0.629 5.156 4.527 0.000 0.000 0.348 396 F C 0.339 176.040 175.800 -0.165 0.000 1.102 396 F CA 0.350 58.304 58.000 -0.076 0.000 1.196 396 F CB 1.010 40.036 39.000 0.042 0.000 1.144 396 F HN 0.377 nan 8.300 nan 0.000 0.541 397 Y N 2.069 122.449 120.300 0.132 0.000 2.338 397 Y HA 0.271 4.821 4.550 0.000 0.000 0.333 397 Y C 0.182 176.159 175.900 0.129 0.000 0.968 397 Y CA -1.200 56.947 58.100 0.079 0.000 1.123 397 Y CB 0.947 39.410 38.460 0.006 0.000 1.165 397 Y HN 0.478 nan 8.280 nan 0.000 0.452 398 E N 1.235 121.551 120.200 0.193 0.000 2.408 398 E HA -0.135 4.215 4.350 0.000 0.000 0.259 398 E C 0.506 177.243 176.600 0.228 0.000 1.110 398 E CA -0.071 56.445 56.400 0.193 0.000 0.929 398 E CB 0.700 30.473 29.700 0.122 0.000 0.971 398 E HN 0.922 nan 8.360 nan 0.000 0.438 399 W N 2.303 123.642 121.300 0.066 0.000 2.342 399 W HA -0.208 4.452 4.660 0.000 0.000 0.297 399 W C 2.058 178.593 176.519 0.027 0.000 1.213 399 W CA 2.482 59.851 57.345 0.040 0.000 1.251 399 W CB -0.160 29.315 29.460 0.024 0.000 1.136 399 W HN 0.572 nan 8.180 nan 0.000 0.526 400 T N -2.028 112.562 114.554 0.061 0.000 3.113 400 T HA 0.071 4.421 4.350 0.000 0.000 0.256 400 T C 1.169 175.811 174.700 -0.098 0.000 1.131 400 T CA 0.406 62.453 62.100 -0.089 0.000 1.074 400 T CB -0.781 68.106 68.868 0.032 0.000 0.944 400 T HN 0.097 nan 8.240 nan 0.000 0.516 401 S N 0.860 116.541 115.700 -0.032 0.000 2.645 401 S HA 0.512 4.982 4.470 0.000 0.000 0.266 401 S C -0.151 174.451 174.600 0.004 0.000 1.258 401 S CA -1.060 57.146 58.200 0.010 0.000 0.990 401 S CB 0.946 64.191 63.200 0.074 0.000 0.967 401 S HN 0.440 nan 8.310 nan 0.000 0.556 402 R N 0.067 120.590 120.500 0.038 0.000 2.514 402 R HA 0.523 4.863 4.340 0.000 0.000 0.301 402 R C -1.204 175.163 176.300 0.110 0.000 0.962 402 R CA -0.852 55.253 56.100 0.009 0.000 0.882 402 R CB 1.455 31.726 30.300 -0.048 0.000 1.143 402 R HN 0.627 nan 8.270 nan 0.000 0.452 403 L N 3.028 124.252 121.223 0.001 0.000 2.264 403 L HA 0.384 4.724 4.340 0.000 0.000 0.289 403 L C -0.635 176.207 176.870 -0.047 0.000 1.044 403 L CA 0.063 54.880 54.840 -0.038 0.000 0.807 403 L CB 0.668 42.586 42.059 -0.234 0.000 1.192 403 L HN 0.457 nan 8.230 nan 0.000 0.425 404 R N 3.758 124.259 120.500 0.002 0.000 2.445 404 R HA 0.699 5.039 4.340 0.000 0.000 0.308 404 R C -0.856 175.426 176.300 -0.029 0.000 0.961 404 R CA -0.544 55.526 56.100 -0.049 0.000 0.862 404 R CB 1.919 32.202 30.300 -0.028 0.000 1.144 404 R HN 0.729 nan 8.270 nan 0.000 0.447 405 S N 0.931 116.576 115.700 -0.091 0.000 2.651 405 S HA 0.504 4.974 4.470 0.000 0.000 0.279 405 S C -1.710 172.786 174.600 -0.174 0.000 1.148 405 S CA -0.777 57.404 58.200 -0.032 0.000 0.837 405 S CB 1.043 64.252 63.200 0.014 0.000 1.138 405 S HN 0.649 nan 8.310 nan 0.000 0.478 406 H N 0.485 119.597 119.070 0.071 0.000 2.589 406 H HA 0.645 5.201 4.556 0.000 0.000 0.351 406 H C -0.951 174.439 175.328 0.102 0.000 1.074 406 H CA -0.336 55.769 56.048 0.095 0.000 1.203 406 H CB 1.253 31.061 29.762 0.077 0.000 1.558 406 H HN 0.396 nan 8.280 nan 0.000 0.522 407 I N 2.436 123.149 120.570 0.239 0.000 2.466 407 I HA 0.235 4.406 4.170 0.000 0.000 0.289 407 I C -0.430 175.774 176.117 0.145 0.000 1.026 407 I CA -1.025 60.382 61.300 0.180 0.000 1.078 407 I CB 1.466 39.588 38.000 0.203 0.000 1.249 407 I HN 0.509 nan 8.210 nan 0.000 0.429 408 N N 6.587 125.336 118.700 0.081 0.000 2.454 408 N HA 0.159 4.899 4.740 0.000 0.000 0.254 408 N C -2.473 173.031 175.510 -0.010 0.000 1.228 408 N CA -1.405 51.667 53.050 0.037 0.000 0.900 408 N CB 0.082 38.578 38.487 0.015 0.000 1.089 408 N HN 0.251 nan 8.380 nan 0.000 0.449 409 P HA -0.067 nan 4.420 nan 0.000 0.260 409 P C 0.579 177.787 177.300 -0.153 0.000 1.172 409 P CA 0.894 63.956 63.100 -0.064 0.000 0.760 409 P CB 0.037 31.707 31.700 -0.050 0.000 0.773 410 T N -0.794 113.661 114.554 -0.165 0.000 7.578 410 T HA -0.191 4.159 4.350 0.000 0.000 0.299 410 T C 0.666 175.105 174.700 -0.434 0.000 2.097 410 T CA 0.990 62.844 62.100 -0.410 0.000 3.248 410 T CB -2.307 65.969 68.868 -0.988 0.000 2.014 410 T HN 0.659 nan 8.240 nan 0.000 1.198 411 G N -0.483 108.180 108.800 -0.227 0.000 2.522 411 G HA2 0.610 4.570 3.960 0.000 0.000 0.304 411 G HA3 0.610 4.570 3.960 0.000 0.000 0.304 411 G C -0.635 174.206 174.900 -0.099 0.000 1.210 411 G CA -0.059 44.923 45.100 -0.195 0.000 0.960 411 G HN 0.625 nan 8.290 nan 0.000 0.497 412 T N -0.472 114.018 114.554 -0.108 0.000 2.886 412 T HA 0.428 4.778 4.350 0.000 0.000 0.292 412 T C -0.611 174.061 174.700 -0.047 0.000 1.012 412 T CA -0.295 61.768 62.100 -0.061 0.000 0.982 412 T CB 1.923 70.741 68.868 -0.084 0.000 1.018 412 T HN 0.312 nan 8.240 nan 0.000 0.451 413 V N 3.982 123.889 119.914 -0.011 0.000 2.364 413 V HA 0.447 4.567 4.120 0.000 0.000 0.272 413 V C -0.393 175.697 176.094 -0.008 0.000 1.036 413 V CA -0.679 61.622 62.300 0.001 0.000 0.880 413 V CB 1.103 32.941 31.823 0.023 0.000 0.991 413 V HN 0.651 nan 8.190 nan 0.000 0.460 414 L N 7.582 128.800 121.223 -0.008 0.000 2.296 414 L HA 0.669 5.009 4.340 0.000 0.000 0.286 414 L C -0.675 176.199 176.870 0.008 0.000 1.023 414 L CA 0.232 55.071 54.840 -0.003 0.000 0.812 414 L CB 1.134 43.187 42.059 -0.011 0.000 1.223 414 L HN 0.517 nan 8.230 nan 0.000 0.421 415 L N 4.270 125.499 121.223 0.010 0.000 2.354 415 L HA 0.604 4.944 4.340 0.000 0.000 0.269 415 L C -0.477 176.412 176.870 0.031 0.000 1.005 415 L CA -0.616 54.228 54.840 0.008 0.000 0.819 415 L CB 1.868 43.912 42.059 -0.025 0.000 1.311 415 L HN 0.557 nan 8.230 nan 0.000 0.423 416 Q N 2.037 121.862 119.800 0.041 0.000 2.331 416 Q HA 0.530 4.870 4.340 0.000 0.000 0.267 416 Q C -1.745 174.306 176.000 0.085 0.000 1.006 416 Q CA -0.923 54.922 55.803 0.069 0.000 0.818 416 Q CB 2.060 30.837 28.738 0.065 0.000 1.276 416 Q HN 0.415 nan 8.270 nan 0.000 0.450 417 L N 3.302 124.600 121.223 0.124 0.000 2.296 417 L HA 0.382 4.722 4.340 0.000 0.000 0.286 417 L C -0.522 176.462 176.870 0.190 0.000 1.023 417 L CA -0.208 54.717 54.840 0.141 0.000 0.812 417 L CB 1.599 43.747 42.059 0.148 0.000 1.223 417 L HN 0.555 nan 8.230 nan 0.000 0.421 418 E N 3.042 123.354 120.200 0.186 0.000 2.114 418 E HA 0.213 4.563 4.350 0.000 0.000 0.266 418 E C -0.336 176.390 176.600 0.209 0.000 0.896 418 E CA -0.288 56.221 56.400 0.180 0.000 0.750 418 E CB 0.724 30.508 29.700 0.141 0.000 1.121 418 E HN 0.454 nan 8.360 nan 0.000 0.413 419 N N 3.359 122.190 118.700 0.217 0.000 2.458 419 N HA 0.010 4.750 4.740 0.000 0.000 0.258 419 N C -0.938 174.693 175.510 0.200 0.000 1.219 419 N CA 0.790 53.970 53.050 0.217 0.000 0.902 419 N CB 0.719 39.339 38.487 0.221 0.000 1.076 419 N HN 0.445 nan 8.380 nan 0.000 0.455 420 T N 2.773 117.462 114.554 0.224 0.000 2.889 420 T HA 0.303 4.653 4.350 0.000 0.000 0.315 420 T C 1.111 175.927 174.700 0.192 0.000 1.291 420 T CA -0.598 61.641 62.100 0.233 0.000 1.028 420 T CB 1.129 70.219 68.868 0.370 0.000 1.235 420 T HN 0.478 nan 8.240 nan 0.000 0.491 421 M N 1.126 120.810 119.600 0.140 0.000 2.435 421 M HA 0.136 4.616 4.480 0.000 0.000 0.265 421 M C 1.108 177.443 176.300 0.058 0.000 1.104 421 M CA 0.520 55.871 55.300 0.086 0.000 1.140 421 M CB -0.300 32.333 32.600 0.054 0.000 1.372 421 M HN 0.606 nan 8.290 nan 0.000 0.456 422 Q N 0.000 119.841 119.800 0.068 0.000 2.315 422 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 422 Q CA 0.000 55.750 55.803 -0.088 0.000 1.022 422 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 422 Q HN 0.000 nan 8.270 nan 0.000 0.481