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 1q57_1_E DATA FIRST_RESID 64 DATA SEQUENCE MTYNVWNFGE SNGRYSALTA RGISKETCQK AGYWIAKVDG VMYQVADYRD DATA SEQUENCE QNGNIVSQKV RDKDKNFKTT GSHKSDALFG KHLWNGGKKI VVTEGEIDML DATA SEQUENCE TVMELQDCKY PVVSLGHGAS AAKKTCAANY EYFDQFEQII LMFDMDEAGR DATA SEQUENCE KAVEEAAQVL PAGKVRVAVL PCKDANECHL NGHDREIMEQ VWNAGPWIPD DATA SEQUENCE GVVSALSLRE RIREHLSSEE SVGLLFSGCT GINDKTLGAR GGEVIMVTSG DATA SEQUENCE SGMVMSTFVR QQALQWGTAM GKKVGLAMLE ESVEETAEDL IGLHNRVRLR DATA SEQUENCE QSDSLKREII ENGKFDQWFD ELFGNDTFHL YDSFXXXETD RLLAKLAYMR DATA SEQUENCE SGLGCDVIIL DHISIVVSAS GESDERKMID NLMTKLKGFA KSTGVVLVVI DATA SEQUENCE CHLKNPDKGK AHEEGRPVSI TDLRGSGALR QLSDTIIALE RNQQGDMPNL DATA SEQUENCE VLVRILKCRF TGDTGIAGYM EYNKETGWLE PSSYSG 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 64 M HA 0.000 nan 4.480 nan 0.000 0.227 64 M C 0.000 176.275 176.300 -0.041 0.000 1.140 64 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 64 M CB 0.000 nan 32.600 nan 0.000 1.302 65 T N -0.771 113.781 114.554 -0.005 0.000 2.904 65 T HA 0.651 4.992 4.350 -0.015 0.000 0.290 65 T C -0.090 174.641 174.700 0.051 0.000 1.018 65 T CA -0.025 62.088 62.100 0.021 0.000 1.075 65 T CB 0.098 69.008 68.868 0.069 0.000 0.986 65 T HN 1.070 nan 8.240 nan 0.000 0.523 66 Y N 3.320 123.644 120.300 0.041 0.000 2.852 66 Y HA 0.007 4.558 4.550 0.001 0.000 0.343 66 Y C 1.382 177.332 175.900 0.084 0.000 1.280 66 Y CA 0.021 58.157 58.100 0.059 0.000 1.604 66 Y CB -0.097 38.386 38.460 0.038 0.000 1.216 66 Y HN 0.646 nan 8.280 nan 0.000 0.541 67 N N 2.238 121.096 118.700 0.263 0.000 2.407 67 N HA 0.007 4.739 4.740 -0.015 0.000 0.250 67 N C -0.727 174.955 175.510 0.288 0.000 1.236 67 N CA -0.146 53.037 53.050 0.222 0.000 0.879 67 N CB 0.569 39.163 38.487 0.179 0.000 1.088 67 N HN 0.327 nan 8.380 nan 0.000 0.450 68 V N 0.732 120.783 119.914 0.229 0.000 2.599 68 V HA -0.010 4.102 4.120 -0.015 0.000 0.300 68 V C 0.306 176.625 176.094 0.375 0.000 1.034 68 V CA -0.644 61.812 62.300 0.259 0.000 1.115 68 V CB -0.212 31.726 31.823 0.192 0.000 0.934 68 V HN 0.462 nan 8.190 nan 0.000 0.485 69 W N 3.712 125.103 121.300 0.151 0.000 2.446 69 W HA 0.294 4.942 4.660 -0.020 0.000 0.316 69 W C 0.684 177.319 176.519 0.195 0.000 1.376 69 W CA -0.869 56.585 57.345 0.182 0.000 1.300 69 W CB -0.599 29.004 29.460 0.239 0.000 1.351 69 W HN 0.622 nan 8.180 nan 0.000 0.530 70 N N 3.259 122.083 118.700 0.207 0.000 2.470 70 N HA 0.058 4.789 4.740 -0.015 0.000 0.268 70 N C -0.598 174.910 175.510 -0.003 0.000 1.136 70 N CA -0.692 52.407 53.050 0.081 0.000 0.961 70 N CB 0.449 38.951 38.487 0.025 0.000 1.067 70 N HN 0.152 nan 8.380 nan 0.000 0.468 71 F N 2.503 122.247 119.950 -0.343 0.000 2.541 71 F HA 0.274 4.792 4.527 -0.015 0.000 0.378 71 F C 1.397 177.023 175.800 -0.290 0.000 1.068 71 F CA 0.863 58.510 58.000 -0.589 0.000 1.199 71 F CB -0.173 38.342 39.000 -0.808 0.000 1.091 71 F HN 0.718 nan 8.300 nan 0.000 0.555 72 G N 4.525 113.323 108.800 -0.004 0.000 2.850 72 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.207 72 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.207 72 G C 1.329 176.207 174.900 -0.037 0.000 1.302 72 G CA 0.164 45.299 45.100 0.059 0.000 0.832 72 G HN 0.520 nan 8.290 nan 0.000 0.543 73 E N 1.257 121.427 120.200 -0.049 0.000 2.068 73 E HA -0.109 4.232 4.350 -0.015 0.000 0.207 73 E C 1.462 177.970 176.600 -0.154 0.000 1.032 73 E CA 1.646 57.990 56.400 -0.093 0.000 0.839 73 E CB -0.301 29.341 29.700 -0.096 0.000 0.758 73 E HN 0.729 nan 8.360 nan 0.000 0.457 74 S N 0.861 116.452 115.700 -0.182 0.000 2.499 74 S HA 0.237 4.698 4.470 -0.015 0.000 0.279 74 S C -0.209 174.322 174.600 -0.115 0.000 1.219 74 S CA -0.688 57.379 58.200 -0.221 0.000 1.062 74 S CB 0.668 63.655 63.200 -0.354 0.000 0.978 74 S HN 0.097 nan 8.310 nan 0.000 0.489 75 N N 2.182 120.814 118.700 -0.113 0.000 2.814 75 N HA 0.212 4.943 4.740 -0.015 0.000 0.304 75 N C 0.518 175.955 175.510 -0.121 0.000 1.211 75 N CA -0.327 52.667 53.050 -0.092 0.000 1.158 75 N CB -0.006 38.445 38.487 -0.060 0.000 1.458 75 N HN 0.803 nan 8.380 nan 0.000 0.519 76 G N 1.329 109.939 108.800 -0.317 0.000 2.415 76 G HA2 0.424 4.375 3.960 -0.015 0.000 0.269 76 G HA3 0.424 4.375 3.960 -0.015 0.000 0.269 76 G C -0.142 174.525 174.900 -0.389 0.000 1.209 76 G CA -0.574 44.140 45.100 -0.644 0.000 0.835 76 G HN 0.446 nan 8.290 nan 0.000 0.534 77 R N 0.462 120.891 120.500 -0.118 0.000 2.651 77 R HA 0.219 4.550 4.340 -0.015 0.000 0.278 77 R C -1.720 174.700 176.300 0.199 0.000 1.010 77 R CA -0.871 55.300 56.100 0.118 0.000 0.896 77 R CB 1.856 32.215 30.300 0.098 0.000 1.211 77 R HN 0.484 nan 8.270 nan 0.000 0.456 78 Y N 1.717 122.226 120.300 0.347 0.000 2.714 78 Y HA 0.176 4.718 4.550 -0.013 0.000 0.333 78 Y C 0.560 176.576 175.900 0.194 0.000 1.220 78 Y CA -0.624 57.651 58.100 0.292 0.000 1.513 78 Y CB 0.338 38.956 38.460 0.263 0.000 1.435 78 Y HN 0.511 nan 8.280 nan 0.000 0.489 79 S N 1.015 116.894 115.700 0.300 0.000 2.608 79 S HA 0.848 5.309 4.470 -0.015 0.000 0.291 79 S C 0.047 174.761 174.600 0.190 0.000 1.146 79 S CA -0.915 57.404 58.200 0.199 0.000 1.043 79 S CB 1.642 64.920 63.200 0.131 0.000 1.037 79 S HN 0.597 nan 8.310 nan 0.000 0.520 80 A N 2.566 125.476 122.820 0.149 0.000 2.450 80 A HA 0.458 4.769 4.320 -0.015 0.000 0.255 80 A C 0.294 177.954 177.584 0.126 0.000 1.096 80 A CA -0.662 51.458 52.037 0.139 0.000 0.778 80 A CB -0.525 18.541 19.000 0.109 0.000 1.031 80 A HN 0.913 nan 8.150 nan 0.000 0.494 81 L N 3.839 125.150 121.223 0.146 0.000 2.448 81 L HA 0.106 4.437 4.340 -0.015 0.000 0.278 81 L C 1.776 178.698 176.870 0.087 0.000 1.201 81 L CA 0.121 55.038 54.840 0.128 0.000 1.036 81 L CB -0.543 41.618 42.059 0.170 0.000 1.325 81 L HN 0.993 nan 8.230 nan 0.000 0.441 82 T N -1.786 112.806 114.554 0.063 0.000 2.915 82 T HA -0.157 4.184 4.350 -0.015 0.000 0.269 82 T C 1.754 176.468 174.700 0.023 0.000 1.071 82 T CA 0.914 63.038 62.100 0.041 0.000 1.132 82 T CB 0.066 68.953 68.868 0.031 0.000 0.878 82 T HN 0.583 nan 8.240 nan 0.000 0.479 83 A N 1.309 124.144 122.820 0.025 0.000 2.119 83 A HA 0.138 4.449 4.320 -0.015 0.000 0.217 83 A C 2.310 179.898 177.584 0.007 0.000 1.153 83 A CA 0.394 52.437 52.037 0.009 0.000 0.692 83 A CB -0.138 18.867 19.000 0.008 0.000 0.799 83 A HN 0.354 nan 8.150 nan 0.000 0.458 84 R N -1.867 118.650 120.500 0.028 0.000 2.509 84 R HA 0.199 4.530 4.340 -0.015 0.000 0.297 84 R C 0.977 177.317 176.300 0.067 0.000 0.951 84 R CA 0.598 56.722 56.100 0.040 0.000 1.103 84 R CB -0.298 30.037 30.300 0.059 0.000 1.283 84 R HN 0.716 nan 8.270 nan 0.000 0.534 85 G N 2.367 111.193 108.800 0.044 0.000 2.273 85 G HA2 -0.224 3.727 3.960 -0.015 0.000 0.280 85 G HA3 -0.224 3.727 3.960 -0.015 0.000 0.280 85 G C -0.009 175.046 174.900 0.258 0.000 1.047 85 G CA 0.081 45.231 45.100 0.084 0.000 0.869 85 G HN 0.143 nan 8.290 nan 0.000 0.502 86 I N 1.554 122.222 120.570 0.164 0.000 2.339 86 I HA 0.335 4.496 4.170 -0.015 0.000 0.290 86 I C 1.200 177.394 176.117 0.127 0.000 0.994 86 I CA -0.707 60.676 61.300 0.139 0.000 1.191 86 I CB 1.137 39.204 38.000 0.113 0.000 1.343 86 I HN 0.366 nan 8.210 nan 0.000 0.458 87 S N 5.482 121.250 115.700 0.114 0.000 2.589 87 S HA 0.146 4.607 4.470 -0.015 0.000 0.265 87 S C 1.148 175.815 174.600 0.112 0.000 1.342 87 S CA -0.485 57.776 58.200 0.103 0.000 1.005 87 S CB 1.541 64.792 63.200 0.085 0.000 0.909 87 S HN 0.736 nan 8.310 nan 0.000 0.555 88 K N 0.702 121.168 120.400 0.109 0.000 2.026 88 K HA -0.157 4.154 4.320 -0.015 0.000 0.208 88 K C 2.047 178.709 176.600 0.105 0.000 1.048 88 K CA 1.552 57.916 56.287 0.129 0.000 0.929 88 K CB -0.330 32.245 32.500 0.125 0.000 0.713 88 K HN 0.777 nan 8.250 nan 0.000 0.439 89 E N -0.210 120.034 120.200 0.073 0.000 2.160 89 E HA -0.182 4.159 4.350 -0.015 0.000 0.195 89 E C 1.576 178.190 176.600 0.023 0.000 0.991 89 E CA 1.556 57.979 56.400 0.038 0.000 0.810 89 E CB 0.041 29.762 29.700 0.036 0.000 0.742 89 E HN 0.408 nan 8.360 nan 0.000 0.466 90 T N -0.024 114.563 114.554 0.055 0.000 2.639 90 T HA -0.163 4.178 4.350 -0.015 0.000 0.261 90 T C 1.984 176.730 174.700 0.077 0.000 1.053 90 T CA 1.335 63.471 62.100 0.061 0.000 1.158 90 T CB -0.455 68.458 68.868 0.075 0.000 0.863 90 T HN 0.333 nan 8.240 nan 0.000 0.413 91 C N 1.665 121.049 119.300 0.138 0.000 2.396 91 C HA -0.119 4.332 4.460 -0.015 0.000 0.277 91 C C 2.883 177.920 174.990 0.079 0.000 1.231 91 C CA 0.656 59.818 59.018 0.240 0.000 1.775 91 C CB -1.152 26.803 27.740 0.358 0.000 2.036 91 C HN 0.563 nan 8.230 nan 0.000 0.484 92 Q N 0.706 120.422 119.800 -0.139 0.000 2.135 92 Q HA -0.176 4.156 4.340 -0.015 0.000 0.204 92 Q C 2.295 178.057 176.000 -0.396 0.000 0.981 92 Q CA 1.504 56.948 55.803 -0.597 0.000 0.856 92 Q CB -0.092 28.419 28.738 -0.378 0.000 0.902 92 Q HN 0.715 nan 8.270 nan 0.000 0.425 93 K N -0.688 119.620 120.400 -0.153 0.000 2.076 93 K HA 0.023 4.334 4.320 -0.015 0.000 0.204 93 K C 1.925 178.479 176.600 -0.077 0.000 1.051 93 K CA 0.994 57.215 56.287 -0.110 0.000 0.949 93 K CB -0.046 32.409 32.500 -0.075 0.000 0.726 93 K HN 0.056 nan 8.250 nan 0.000 0.443 94 A N 1.046 123.865 122.820 -0.003 0.000 2.119 94 A HA 0.172 4.483 4.320 -0.015 0.000 0.216 94 A C 1.219 178.937 177.584 0.223 0.000 1.152 94 A CA 0.927 52.957 52.037 -0.011 0.000 0.708 94 A CB -0.296 18.717 19.000 0.022 0.000 0.805 94 A HN 0.439 nan 8.150 nan 0.000 0.460 95 G N -2.015 106.973 108.800 0.313 0.000 2.414 95 G HA2 -0.233 3.719 3.960 -0.015 0.000 0.256 95 G HA3 -0.233 3.719 3.960 -0.015 0.000 0.256 95 G C -0.365 174.998 174.900 0.772 0.000 1.128 95 G CA 0.115 45.531 45.100 0.526 0.000 0.944 95 G HN 0.675 nan 8.290 nan 0.000 0.500 96 Y N 2.546 123.160 120.300 0.523 0.000 2.721 96 Y HA 0.576 5.118 4.550 -0.013 0.000 0.328 96 Y C 0.466 176.681 175.900 0.526 0.000 1.003 96 Y CA -2.025 56.314 58.100 0.399 0.000 1.275 96 Y CB 0.114 38.721 38.460 0.245 0.000 1.097 96 Y HN 0.433 nan 8.280 nan 0.000 0.514 97 W N 5.661 127.062 121.300 0.167 0.000 2.578 97 W HA 0.706 5.354 4.660 -0.020 0.000 0.353 97 W C -1.820 174.604 176.519 -0.158 0.000 1.088 97 W CA -1.837 55.578 57.345 0.116 0.000 1.235 97 W CB 0.662 30.159 29.460 0.061 0.000 1.362 97 W HN 0.244 nan 8.180 nan 0.000 0.592 98 I N 2.644 123.190 120.570 -0.041 0.000 2.388 98 I HA 0.408 4.569 4.170 -0.015 0.000 0.281 98 I C 0.681 176.713 176.117 -0.142 0.000 1.046 98 I CA -0.383 60.801 61.300 -0.193 0.000 1.187 98 I CB 0.612 38.571 38.000 -0.069 0.000 1.351 98 I HN 0.534 nan 8.210 nan 0.000 0.472 99 A N 6.488 129.125 122.820 -0.305 0.000 2.257 99 A HA 0.892 5.204 4.320 -0.015 0.000 0.290 99 A C -0.050 177.522 177.584 -0.019 0.000 1.201 99 A CA -0.463 51.508 52.037 -0.110 0.000 0.863 99 A CB 0.644 19.561 19.000 -0.138 0.000 1.256 99 A HN 0.612 nan 8.150 nan 0.000 0.506 100 K N 0.055 120.442 120.400 -0.021 0.000 2.729 100 K HA 0.464 4.775 4.320 -0.015 0.000 0.269 100 K C -1.890 174.671 176.600 -0.065 0.000 1.065 100 K CA -0.398 55.908 56.287 0.031 0.000 1.000 100 K CB 0.677 33.192 32.500 0.025 0.000 1.283 100 K HN 0.258 nan 8.250 nan 0.000 0.491 101 V N 1.654 121.491 119.914 -0.128 0.000 2.483 101 V HA 0.170 4.281 4.120 -0.015 0.000 0.295 101 V C 0.356 176.394 176.094 -0.094 0.000 1.035 101 V CA -0.196 61.951 62.300 -0.254 0.000 0.896 101 V CB 1.031 32.492 31.823 -0.604 0.000 0.986 101 V HN 0.916 nan 8.190 nan 0.000 0.447 102 D N 3.148 123.495 120.400 -0.087 0.000 3.070 102 D HA -0.195 4.437 4.640 -0.015 0.000 0.220 102 D C 1.122 177.431 176.300 0.015 0.000 1.176 102 D CA 2.043 56.024 54.000 -0.032 0.000 0.924 102 D CB -0.956 39.830 40.800 -0.024 0.000 1.124 102 D HN 1.281 nan 8.370 nan 0.000 0.411 103 G N -2.749 106.067 108.800 0.027 0.000 3.180 103 G HA2 -0.174 3.777 3.960 -0.015 0.000 0.197 103 G HA3 -0.174 3.777 3.960 -0.015 0.000 0.197 103 G C 0.158 175.091 174.900 0.056 0.000 1.149 103 G CA -0.201 44.919 45.100 0.034 0.000 0.847 103 G HN 0.474 nan 8.290 nan 0.000 0.469 104 V N 3.038 123.028 119.914 0.127 0.000 2.743 104 V HA 0.672 4.783 4.120 -0.015 0.000 0.301 104 V C 0.656 176.849 176.094 0.165 0.000 1.057 104 V CA 0.025 62.377 62.300 0.086 0.000 1.006 104 V CB 1.681 33.503 31.823 -0.002 0.000 1.024 104 V HN 0.569 nan 8.190 nan 0.000 0.473 105 M N 5.408 124.997 119.600 -0.017 0.000 2.061 105 M HA 0.458 4.929 4.480 -0.015 0.000 0.346 105 M C -1.907 174.348 176.300 -0.074 0.000 1.112 105 M CA -0.260 55.055 55.300 0.024 0.000 1.021 105 M CB 0.423 33.002 32.600 -0.034 0.000 1.530 105 M HN 0.586 nan 8.290 nan 0.000 0.437 106 Y N 2.379 122.612 120.300 -0.111 0.000 2.387 106 Y HA 0.387 4.932 4.550 -0.009 0.000 0.330 106 Y C -0.043 175.651 175.900 -0.343 0.000 1.133 106 Y CA -0.603 57.382 58.100 -0.192 0.000 1.152 106 Y CB 1.241 39.632 38.460 -0.116 0.000 1.215 106 Y HN 0.581 nan 8.280 nan 0.000 0.466 107 Q N 1.868 121.494 119.800 -0.289 0.000 2.349 107 Q HA 0.516 4.848 4.340 -0.015 0.000 0.254 107 Q C -1.430 174.177 176.000 -0.655 0.000 0.980 107 Q CA -0.535 54.960 55.803 -0.513 0.000 0.924 107 Q CB 0.774 29.254 28.738 -0.430 0.000 1.209 107 Q HN 0.537 nan 8.270 nan 0.000 0.445 108 V N 2.164 121.519 119.914 -0.931 0.000 2.370 108 V HA 0.665 4.776 4.120 -0.015 0.000 0.283 108 V C -0.154 175.613 176.094 -0.545 0.000 1.023 108 V CA -0.990 60.774 62.300 -0.894 0.000 0.857 108 V CB 1.201 32.136 31.823 -1.480 0.000 0.985 108 V HN 0.784 nan 8.190 nan 0.000 0.443 109 A N 3.074 125.792 122.820 -0.171 0.000 2.260 109 A HA 0.623 4.934 4.320 -0.015 0.000 0.308 109 A C -0.403 177.330 177.584 0.249 0.000 1.254 109 A CA -0.452 51.617 52.037 0.053 0.000 0.874 109 A CB 0.284 19.200 19.000 -0.139 0.000 1.153 109 A HN 0.767 nan 8.150 nan 0.000 0.527 110 D N 2.021 122.687 120.400 0.442 0.000 2.428 110 D HA 0.335 4.966 4.640 -0.015 0.000 0.221 110 D C -1.116 175.444 176.300 0.433 0.000 1.123 110 D CA 0.558 54.847 54.000 0.481 0.000 0.869 110 D CB 0.285 41.385 40.800 0.500 0.000 1.032 110 D HN 0.415 nan 8.370 nan 0.000 0.506 111 Y N 2.710 123.216 120.300 0.342 0.000 2.404 111 Y HA 0.255 4.796 4.550 -0.015 0.000 0.344 111 Y C 1.033 177.032 175.900 0.166 0.000 0.995 111 Y CA -0.403 57.888 58.100 0.319 0.000 1.201 111 Y CB 0.644 39.297 38.460 0.321 0.000 1.151 111 Y HN 0.047 nan 8.280 nan 0.000 0.517 112 R N 1.464 122.070 120.500 0.175 0.000 2.778 112 R HA 0.444 4.775 4.340 -0.015 0.000 0.277 112 R C -0.917 175.420 176.300 0.063 0.000 0.977 112 R CA -1.212 54.901 56.100 0.022 0.000 0.950 112 R CB 1.244 31.375 30.300 -0.281 0.000 1.165 112 R HN 0.522 nan 8.270 nan 0.000 0.474 113 D N 0.974 121.398 120.400 0.041 0.000 2.393 113 D HA -0.062 4.570 4.640 -0.015 0.000 0.246 113 D C 0.605 176.930 176.300 0.042 0.000 1.275 113 D CA -0.395 53.623 54.000 0.031 0.000 0.979 113 D CB 0.489 41.303 40.800 0.024 0.000 1.101 113 D HN 0.539 nan 8.370 nan 0.000 0.505 114 Q N -0.921 118.897 119.800 0.030 0.000 2.368 114 Q HA -0.143 4.189 4.340 -0.015 0.000 0.210 114 Q C 1.287 177.325 176.000 0.064 0.000 0.982 114 Q CA 0.646 56.489 55.803 0.066 0.000 0.884 114 Q CB -0.226 28.563 28.738 0.085 0.000 0.933 114 Q HN 0.503 nan 8.270 nan 0.000 0.460 115 N N -1.007 117.717 118.700 0.040 0.000 2.463 115 N HA -0.065 4.666 4.740 -0.015 0.000 0.181 115 N C 1.036 176.554 175.510 0.013 0.000 1.078 115 N CA 0.893 53.959 53.050 0.026 0.000 0.902 115 N CB 0.615 39.113 38.487 0.019 0.000 0.970 115 N HN 0.399 nan 8.380 nan 0.000 0.451 116 G N 0.559 109.359 108.800 0.000 0.000 2.284 116 G HA2 -0.218 3.734 3.960 -0.015 0.000 0.216 116 G HA3 -0.218 3.734 3.960 -0.015 0.000 0.216 116 G C -0.170 174.667 174.900 -0.105 0.000 1.009 116 G CA -0.371 44.695 45.100 -0.056 0.000 0.625 116 G HN 0.385 nan 8.290 nan 0.000 0.501 117 N N 1.799 120.471 118.700 -0.047 0.000 2.492 117 N HA 0.296 5.027 4.740 -0.015 0.000 0.262 117 N C 0.461 175.959 175.510 -0.019 0.000 1.202 117 N CA 0.119 53.152 53.050 -0.029 0.000 0.926 117 N CB 1.162 39.649 38.487 0.000 0.000 1.078 117 N HN 0.356 nan 8.380 nan 0.000 0.454 118 I N 2.078 122.649 120.570 0.001 0.000 2.494 118 I HA -0.073 4.088 4.170 -0.015 0.000 0.289 118 I C 1.297 177.470 176.117 0.093 0.000 1.106 118 I CA -0.209 61.126 61.300 0.058 0.000 1.369 118 I CB 0.416 38.470 38.000 0.090 0.000 1.410 118 I HN 0.355 nan 8.210 nan 0.000 0.523 119 V N 3.765 123.752 119.914 0.121 0.000 3.471 119 V HA 0.061 4.172 4.120 -0.015 0.000 0.258 119 V C 0.695 176.878 176.094 0.148 0.000 1.192 119 V CA 0.451 62.822 62.300 0.119 0.000 1.116 119 V CB -0.532 31.354 31.823 0.104 0.000 0.792 119 V HN 0.900 nan 8.190 nan 0.000 0.459 120 S N -1.069 114.749 115.700 0.198 0.000 2.595 120 S HA 0.671 5.132 4.470 -0.015 0.000 0.270 120 S C -1.367 173.355 174.600 0.203 0.000 1.145 120 S CA -0.817 57.489 58.200 0.177 0.000 0.825 120 S CB 2.498 65.823 63.200 0.208 0.000 1.107 120 S HN 0.145 nan 8.310 nan 0.000 0.461 121 Q N 0.121 119.954 119.800 0.055 0.000 2.375 121 Q HA 0.564 4.895 4.340 -0.015 0.000 0.271 121 Q C -1.545 174.349 176.000 -0.177 0.000 1.074 121 Q CA -0.520 55.302 55.803 0.032 0.000 0.808 121 Q CB 2.239 30.954 28.738 -0.038 0.000 1.327 121 Q HN 0.593 nan 8.270 nan 0.000 0.441 122 K N 2.146 122.497 120.400 -0.082 0.000 2.389 122 K HA 0.448 4.760 4.320 -0.015 0.000 0.261 122 K C -1.297 175.203 176.600 -0.168 0.000 1.014 122 K CA -0.400 55.802 56.287 -0.140 0.000 0.920 122 K CB 1.252 33.745 32.500 -0.013 0.000 1.149 122 K HN 0.377 nan 8.250 nan 0.000 0.444 123 V N 3.471 123.199 119.914 -0.310 0.000 2.532 123 V HA 0.476 4.587 4.120 -0.015 0.000 0.295 123 V C -0.132 175.733 176.094 -0.381 0.000 1.041 123 V CA -0.951 61.075 62.300 -0.457 0.000 0.926 123 V CB 1.452 32.774 31.823 -0.835 0.000 0.992 123 V HN 0.735 nan 8.190 nan 0.000 0.457 124 R N 2.028 122.280 120.500 -0.413 0.000 2.740 124 R HA 0.761 5.092 4.340 -0.015 0.000 0.282 124 R C -1.144 174.915 176.300 -0.402 0.000 0.969 124 R CA -0.621 55.147 56.100 -0.553 0.000 0.918 124 R CB 1.564 31.509 30.300 -0.593 0.000 1.175 124 R HN 0.781 nan 8.270 nan 0.000 0.464 125 D N 1.514 121.631 120.400 -0.472 0.000 2.350 125 D HA 0.217 4.848 4.640 -0.015 0.000 0.238 125 D C 0.399 176.470 176.300 -0.381 0.000 0.989 125 D CA -0.892 52.771 54.000 -0.562 0.000 0.921 125 D CB 1.271 41.603 40.800 -0.781 0.000 1.297 125 D HN 0.731 nan 8.370 nan 0.000 0.490 126 K N 1.913 122.116 120.400 -0.328 0.000 2.044 126 K HA -0.345 3.966 4.320 -0.015 0.000 0.224 126 K C 0.593 177.088 176.600 -0.175 0.000 1.056 126 K CA 2.416 58.574 56.287 -0.216 0.000 0.962 126 K CB -1.408 30.985 32.500 -0.179 0.000 0.730 126 K HN 0.507 nan 8.250 nan 0.000 0.453 127 D N 1.081 121.384 120.400 -0.162 0.000 2.384 127 D HA -0.035 4.596 4.640 -0.015 0.000 0.222 127 D C -0.045 176.198 176.300 -0.095 0.000 0.976 127 D CA 0.869 54.803 54.000 -0.110 0.000 0.915 127 D CB -0.045 40.702 40.800 -0.089 0.000 0.896 127 D HN 0.409 nan 8.370 nan 0.000 0.523 128 K N -1.122 119.195 120.400 -0.139 0.000 3.237 128 K HA -0.089 4.223 4.320 -0.015 0.000 0.258 128 K C -0.763 175.803 176.600 -0.056 0.000 1.283 128 K CA -0.123 56.105 56.287 -0.099 0.000 0.770 128 K CB -1.204 31.279 32.500 -0.028 0.000 1.707 128 K HN 0.098 nan 8.250 nan 0.000 0.542 129 N N -0.359 118.258 118.700 -0.139 0.000 2.530 129 N HA 0.703 5.434 4.740 -0.015 0.000 0.283 129 N C -0.470 174.911 175.510 -0.215 0.000 1.238 129 N CA -0.081 52.935 53.050 -0.056 0.000 0.971 129 N CB 0.602 39.052 38.487 -0.061 0.000 1.195 129 N HN -0.000 nan 8.380 nan 0.000 0.583 130 F N -0.207 119.689 119.950 -0.090 0.000 2.790 130 F HA 0.546 5.063 4.527 -0.017 0.000 0.337 130 F C -0.557 175.146 175.800 -0.161 0.000 1.163 130 F CA -0.556 57.365 58.000 -0.131 0.000 0.997 130 F CB 1.447 40.360 39.000 -0.146 0.000 1.437 130 F HN 0.114 nan 8.300 nan 0.000 0.512 131 K N 0.299 120.682 120.400 -0.028 0.000 2.575 131 K HA 0.295 4.606 4.320 -0.015 0.000 0.271 131 K C -1.417 174.954 176.600 -0.381 0.000 1.013 131 K CA -0.365 55.758 56.287 -0.273 0.000 0.939 131 K CB 1.812 34.100 32.500 -0.354 0.000 1.328 131 K HN 0.567 nan 8.250 nan 0.000 0.450 132 T N 1.521 115.841 114.554 -0.389 0.000 2.770 132 T HA 0.367 4.708 4.350 -0.015 0.000 0.297 132 T C -0.028 174.476 174.700 -0.327 0.000 0.997 132 T CA -0.288 61.592 62.100 -0.367 0.000 0.949 132 T CB 0.515 69.179 68.868 -0.341 0.000 0.941 132 T HN 0.546 nan 8.240 nan 0.000 0.457 133 T N 2.768 117.145 114.554 -0.296 0.000 2.902 133 T HA 0.693 5.034 4.350 -0.015 0.000 0.280 133 T C 1.058 175.763 174.700 0.009 0.000 0.992 133 T CA 0.623 62.655 62.100 -0.115 0.000 1.015 133 T CB 0.644 69.432 68.868 -0.132 0.000 1.044 133 T HN 1.624 nan 8.240 nan 0.000 0.520 134 G N 1.635 110.497 108.800 0.103 0.000 2.562 134 G HA2 -0.143 3.808 3.960 -0.015 0.000 0.250 134 G HA3 -0.143 3.808 3.960 -0.015 0.000 0.250 134 G C -0.165 174.799 174.900 0.107 0.000 1.269 134 G CA -0.127 45.041 45.100 0.113 0.000 0.919 134 G HN 1.409 nan 8.290 nan 0.000 0.574 135 S N -0.027 115.738 115.700 0.109 0.000 2.601 135 S HA 0.452 4.913 4.470 -0.015 0.000 0.312 135 S C -0.427 174.255 174.600 0.137 0.000 1.107 135 S CA -0.350 57.915 58.200 0.108 0.000 1.129 135 S CB 1.172 64.421 63.200 0.082 0.000 0.982 135 S HN 0.776 nan 8.310 nan 0.000 0.469 136 H N 3.651 122.725 119.070 0.006 0.000 3.198 136 H HA 0.214 4.762 4.556 -0.014 0.000 0.255 136 H C 0.560 175.938 175.328 0.083 0.000 1.729 136 H CA 0.079 56.113 56.048 -0.023 0.000 1.495 136 H CB -0.253 29.449 29.762 -0.101 0.000 1.807 136 H HN 0.369 nan 8.280 nan 0.000 0.554 137 K N 1.187 121.584 120.400 -0.005 0.000 2.286 137 K HA -0.005 4.306 4.320 -0.015 0.000 0.256 137 K C 1.148 177.731 176.600 -0.028 0.000 0.999 137 K CA 0.188 56.469 56.287 -0.008 0.000 0.908 137 K CB 0.767 33.264 32.500 -0.004 0.000 0.981 137 K HN 0.501 nan 8.250 nan 0.000 0.500 138 S N 1.150 116.811 115.700 -0.064 0.000 2.584 138 S HA -0.118 4.343 4.470 -0.015 0.000 0.240 138 S C 0.827 175.393 174.600 -0.057 0.000 0.975 138 S CA 1.179 59.296 58.200 -0.138 0.000 0.949 138 S CB -0.244 62.883 63.200 -0.122 0.000 0.761 138 S HN 0.661 nan 8.310 nan 0.000 0.536 139 D N 0.696 121.084 120.400 -0.019 0.000 2.538 139 D HA 0.266 4.897 4.640 -0.015 0.000 0.231 139 D C 0.168 176.461 176.300 -0.012 0.000 1.229 139 D CA -0.360 53.639 54.000 -0.001 0.000 0.828 139 D CB -0.124 40.671 40.800 -0.009 0.000 1.035 139 D HN 0.170 nan 8.370 nan 0.000 0.495 140 A N 1.001 123.799 122.820 -0.037 0.000 2.488 140 A HA 0.435 4.746 4.320 -0.015 0.000 0.249 140 A C -0.142 177.511 177.584 0.114 0.000 1.083 140 A CA 0.002 51.999 52.037 -0.066 0.000 0.768 140 A CB 0.247 18.899 19.000 -0.580 0.000 1.017 140 A HN 0.446 nan 8.150 nan 0.000 0.496 141 L N 3.178 124.526 121.223 0.208 0.000 2.404 141 L HA 0.311 4.643 4.340 -0.015 0.000 0.272 141 L C -0.936 176.103 176.870 0.282 0.000 0.980 141 L CA -0.517 54.464 54.840 0.235 0.000 0.836 141 L CB 1.678 43.742 42.059 0.008 0.000 1.238 141 L HN 0.847 nan 8.230 nan 0.000 0.408 142 F N 3.702 123.715 119.950 0.103 0.000 2.466 142 F HA 0.527 5.045 4.527 -0.015 0.000 0.363 142 F C 1.002 176.771 175.800 -0.052 0.000 1.109 142 F CA 0.662 58.459 58.000 -0.338 0.000 1.161 142 F CB 0.660 39.209 39.000 -0.751 0.000 1.117 142 F HN 0.723 nan 8.300 nan 0.000 0.539 143 G N 5.073 113.475 108.800 -0.662 0.000 2.218 143 G HA2 -0.324 3.628 3.960 -0.015 0.000 0.216 143 G HA3 -0.324 3.628 3.960 -0.015 0.000 0.216 143 G C 1.382 176.125 174.900 -0.260 0.000 0.994 143 G CA 0.234 45.002 45.100 -0.553 0.000 0.637 143 G HN 0.788 nan 8.290 nan 0.000 0.505 144 K N 0.985 121.335 120.400 -0.083 0.000 2.089 144 K HA -0.262 4.049 4.320 -0.015 0.000 0.210 144 K C 2.133 178.691 176.600 -0.071 0.000 1.048 144 K CA 2.369 58.616 56.287 -0.067 0.000 0.926 144 K CB -0.458 31.854 32.500 -0.313 0.000 0.714 144 K HN 0.821 nan 8.250 nan 0.000 0.448 145 H N -0.550 118.419 119.070 -0.168 0.000 2.521 145 H HA 0.014 4.562 4.556 -0.014 0.000 0.286 145 H C 1.800 176.968 175.328 -0.266 0.000 1.034 145 H CA 1.045 57.003 56.048 -0.150 0.000 1.278 145 H CB -0.216 29.472 29.762 -0.123 0.000 1.386 145 H HN 0.182 nan 8.280 nan 0.000 0.567 146 L N -0.921 119.647 121.223 -1.092 0.000 2.131 146 L HA 0.039 4.370 4.340 -0.015 0.000 0.206 146 L C 0.107 176.390 176.870 -0.977 0.000 1.087 146 L CA 0.397 54.399 54.840 -1.397 0.000 0.767 146 L CB -0.191 40.484 42.059 -2.307 0.000 0.917 146 L HN 0.340 nan 8.230 nan 0.000 0.441 147 W N -0.511 120.835 121.300 0.076 0.000 2.538 147 W HA 0.417 5.068 4.660 -0.014 0.000 0.322 147 W C -0.528 176.137 176.519 0.243 0.000 1.028 147 W CA -0.642 56.827 57.345 0.206 0.000 1.228 147 W CB 0.328 30.003 29.460 0.357 0.000 1.356 147 W HN -0.232 nan 8.180 nan 0.000 0.452 148 N N 2.677 121.521 118.700 0.239 0.000 2.776 148 N HA 0.589 5.320 4.740 -0.015 0.000 0.245 148 N C -0.081 175.337 175.510 -0.152 0.000 1.121 148 N CA 0.258 53.330 53.050 0.036 0.000 0.852 148 N CB 0.988 39.502 38.487 0.047 0.000 1.142 148 N HN 0.843 nan 8.380 nan 0.000 0.514 149 G N 0.165 108.634 108.800 -0.552 0.000 2.555 149 G HA2 0.420 4.371 3.960 -0.015 0.000 0.686 149 G HA3 0.420 4.371 3.960 -0.015 0.000 0.686 149 G C -0.303 174.377 174.900 -0.367 0.000 1.275 149 G CA -0.526 44.178 45.100 -0.660 0.000 0.871 149 G HN 0.831 nan 8.290 nan 0.000 0.603 150 G N -1.094 107.618 108.800 -0.147 0.000 2.361 150 G HA2 0.515 4.466 3.960 -0.015 0.000 0.305 150 G HA3 0.515 4.466 3.960 -0.015 0.000 0.305 150 G C 0.211 175.255 174.900 0.241 0.000 1.367 150 G CA 0.437 45.678 45.100 0.235 0.000 0.951 150 G HN 0.888 nan 8.290 nan 0.000 0.615 151 K N -0.466 120.051 120.400 0.195 0.000 2.361 151 K HA 0.154 4.465 4.320 -0.015 0.000 0.196 151 K C 0.489 177.150 176.600 0.102 0.000 1.039 151 K CA 0.774 57.132 56.287 0.118 0.000 1.001 151 K CB 0.079 32.621 32.500 0.069 0.000 0.795 151 K HN 0.408 nan 8.250 nan 0.000 0.495 152 K N 0.781 121.244 120.400 0.105 0.000 2.584 152 K HA 0.188 4.499 4.320 -0.015 0.000 0.260 152 K C -2.113 174.342 176.600 -0.242 0.000 0.949 152 K CA -0.325 55.933 56.287 -0.049 0.000 0.888 152 K CB 1.293 33.754 32.500 -0.065 0.000 1.330 152 K HN -0.029 nan 8.250 nan 0.000 0.432 153 I N 5.236 125.542 120.570 -0.441 0.000 2.439 153 I HA 0.278 4.439 4.170 -0.015 0.000 0.283 153 I C -0.656 175.216 176.117 -0.408 0.000 1.023 153 I CA -0.887 60.018 61.300 -0.658 0.000 1.100 153 I CB 1.513 38.717 38.000 -1.328 0.000 1.238 153 I HN 0.324 nan 8.210 nan 0.000 0.445 154 V N 7.733 127.456 119.914 -0.318 0.000 2.715 154 V HA 0.149 4.260 4.120 -0.015 0.000 0.299 154 V C 0.098 176.109 176.094 -0.138 0.000 1.054 154 V CA -0.134 62.041 62.300 -0.207 0.000 1.077 154 V CB 1.398 33.125 31.823 -0.160 0.000 0.972 154 V HN 0.474 nan 8.190 nan 0.000 0.484 155 V N 4.569 124.441 119.914 -0.071 0.000 2.409 155 V HA 0.433 4.544 4.120 -0.015 0.000 0.290 155 V C 0.238 176.468 176.094 0.226 0.000 1.017 155 V CA -0.353 61.995 62.300 0.081 0.000 0.841 155 V CB 2.114 33.965 31.823 0.046 0.000 1.003 155 V HN 1.084 nan 8.190 nan 0.000 0.426 156 T N 0.296 114.961 114.554 0.186 0.000 2.943 156 T HA 0.426 4.767 4.350 -0.015 0.000 0.284 156 T C 0.958 175.691 174.700 0.055 0.000 1.015 156 T CA -0.203 61.999 62.100 0.170 0.000 1.042 156 T CB 2.069 70.996 68.868 0.098 0.000 1.055 156 T HN 0.658 nan 8.240 nan 0.000 0.500 157 E N 1.805 121.969 120.200 -0.061 0.000 2.023 157 E HA 0.064 4.406 4.350 -0.015 0.000 0.196 157 E C 0.976 177.525 176.600 -0.085 0.000 1.003 157 E CA 1.449 57.707 56.400 -0.236 0.000 0.809 157 E CB -0.640 28.942 29.700 -0.196 0.000 0.755 157 E HN 0.881 nan 8.360 nan 0.000 0.449 158 G N -1.356 107.436 108.800 -0.013 0.000 2.685 158 G HA2 0.244 4.196 3.960 -0.015 0.000 0.298 158 G HA3 0.244 4.196 3.960 -0.015 0.000 0.298 158 G C -0.344 174.578 174.900 0.036 0.000 1.277 158 G CA -0.272 44.838 45.100 0.017 0.000 0.986 158 G HN 0.127 nan 8.290 nan 0.000 0.487 159 E N -0.441 119.744 120.200 -0.025 0.000 2.077 159 E HA -0.091 4.251 4.350 -0.015 0.000 0.193 159 E C 2.371 178.874 176.600 -0.162 0.000 0.989 159 E CA 0.830 57.134 56.400 -0.159 0.000 0.800 159 E CB 0.023 29.393 29.700 -0.551 0.000 0.746 159 E HN 0.392 nan 8.360 nan 0.000 0.452 160 I N 1.547 122.003 120.570 -0.190 0.000 2.286 160 I HA -0.240 3.921 4.170 -0.015 0.000 0.248 160 I C 1.597 177.677 176.117 -0.062 0.000 1.115 160 I CA 1.369 62.558 61.300 -0.185 0.000 1.392 160 I CB -0.686 37.245 38.000 -0.115 0.000 1.065 160 I HN 0.176 nan 8.210 nan 0.000 0.418 161 D N 0.391 120.782 120.400 -0.015 0.000 2.178 161 D HA -0.190 4.441 4.640 -0.015 0.000 0.202 161 D C 2.163 178.480 176.300 0.029 0.000 0.974 161 D CA 0.928 54.937 54.000 0.014 0.000 0.841 161 D CB -0.009 40.806 40.800 0.026 0.000 0.953 161 D HN 0.223 nan 8.370 nan 0.000 0.478 162 M N 0.954 120.597 119.600 0.071 0.000 2.067 162 M HA -0.153 4.318 4.480 -0.015 0.000 0.260 162 M C 2.130 178.480 176.300 0.084 0.000 1.069 162 M CA 1.064 56.431 55.300 0.110 0.000 1.117 162 M CB -0.620 32.124 32.600 0.240 0.000 1.334 162 M HN -0.007 nan 8.290 nan 0.000 0.407 163 L N -0.204 121.067 121.223 0.080 0.000 2.137 163 L HA -0.264 4.067 4.340 -0.015 0.000 0.213 163 L C 2.239 179.114 176.870 0.009 0.000 1.085 163 L CA 1.995 56.861 54.840 0.043 0.000 0.760 163 L CB -1.674 40.364 42.059 -0.035 0.000 0.893 163 L HN 0.398 nan 8.230 nan 0.000 0.434 164 T N -0.434 114.111 114.554 -0.014 0.000 2.668 164 T HA -0.132 4.209 4.350 -0.015 0.000 0.262 164 T C 2.058 176.694 174.700 -0.107 0.000 1.045 164 T CA 1.192 63.248 62.100 -0.073 0.000 1.152 164 T CB -0.295 68.547 68.868 -0.043 0.000 0.864 164 T HN 0.063 nan 8.240 nan 0.000 0.419 165 V N 1.853 121.730 119.914 -0.062 0.000 2.469 165 V HA -0.120 3.991 4.120 -0.015 0.000 0.251 165 V C 2.396 178.468 176.094 -0.036 0.000 1.064 165 V CA 1.313 63.573 62.300 -0.066 0.000 1.066 165 V CB -0.600 31.188 31.823 -0.060 0.000 0.667 165 V HN 0.511 nan 8.190 nan 0.000 0.461 166 M N -1.090 118.510 119.600 -0.000 0.000 2.700 166 M HA -0.078 4.394 4.480 -0.015 0.000 0.249 166 M C 1.767 178.086 176.300 0.032 0.000 1.082 166 M CA 1.185 56.513 55.300 0.047 0.000 1.077 166 M CB -0.245 32.407 32.600 0.088 0.000 1.477 166 M HN 0.459 nan 8.290 nan 0.000 0.529 167 E N 0.145 120.332 120.200 -0.021 0.000 2.175 167 E HA 0.109 4.450 4.350 -0.015 0.000 0.193 167 E C 1.887 178.465 176.600 -0.037 0.000 0.962 167 E CA 0.201 56.578 56.400 -0.037 0.000 0.981 167 E CB -0.178 29.454 29.700 -0.113 0.000 1.093 167 E HN 0.363 nan 8.360 nan 0.000 0.483 168 L N 1.319 122.468 121.223 -0.123 0.000 2.302 168 L HA -0.246 4.086 4.340 -0.015 0.000 0.218 168 L C 1.955 178.831 176.870 0.010 0.000 1.100 168 L CA 1.349 56.138 54.840 -0.085 0.000 0.774 168 L CB -0.470 41.507 42.059 -0.137 0.000 0.896 168 L HN 0.152 nan 8.230 nan 0.000 0.439 169 Q N -1.073 118.753 119.800 0.042 0.000 2.247 169 Q HA 0.015 4.347 4.340 -0.015 0.000 0.211 169 Q C -0.170 175.913 176.000 0.138 0.000 0.861 169 Q CA -0.070 55.813 55.803 0.134 0.000 0.949 169 Q CB 0.547 29.397 28.738 0.185 0.000 1.115 169 Q HN 0.240 nan 8.270 nan 0.000 0.507 170 D N -0.530 119.920 120.400 0.082 0.000 2.800 170 D HA -0.188 4.443 4.640 -0.015 0.000 0.232 170 D C -0.504 175.834 176.300 0.062 0.000 1.137 170 D CA 0.548 54.588 54.000 0.068 0.000 0.718 170 D CB -1.674 39.169 40.800 0.072 0.000 1.084 170 D HN 0.496 nan 8.370 nan 0.000 0.432 171 C N -1.300 118.047 119.300 0.078 0.000 4.092 171 C HA -0.259 4.192 4.460 -0.015 0.000 0.297 171 C C 1.712 176.761 174.990 0.098 0.000 1.475 171 C CA 1.193 60.278 59.018 0.112 0.000 2.043 171 C CB -2.104 25.692 27.740 0.093 0.000 1.289 171 C HN 0.588 nan 8.230 nan 0.000 0.755 172 K N -1.712 118.683 120.400 -0.009 0.000 2.374 172 K HA 0.245 4.556 4.320 -0.015 0.000 0.196 172 K C 0.154 176.322 176.600 -0.720 0.000 1.023 172 K CA 0.661 56.763 56.287 -0.308 0.000 1.103 172 K CB 0.414 32.655 32.500 -0.433 0.000 0.848 172 K HN 0.683 nan 8.250 nan 0.000 0.528 173 Y N -0.395 119.874 120.300 -0.051 0.000 2.705 173 Y HA 0.358 4.899 4.550 -0.015 0.000 0.332 173 Y C -2.600 172.773 175.900 -0.879 0.000 1.157 173 Y CA -2.881 55.057 58.100 -0.270 0.000 1.091 173 Y CB 1.226 39.587 38.460 -0.165 0.000 1.301 173 Y HN -0.233 nan 8.280 nan 0.000 0.488 174 P HA 0.467 nan 4.420 nan 0.000 0.298 174 P C -1.677 174.933 177.300 -1.150 0.000 1.314 174 P CA -0.525 61.348 63.100 -2.044 0.000 0.854 174 P CB 1.537 32.295 31.700 -1.571 0.000 1.019 175 V N 2.251 121.630 119.914 -0.893 0.000 2.686 175 V HA 0.756 4.867 4.120 -0.015 0.000 0.306 175 V C 0.035 176.192 176.094 0.106 0.000 1.065 175 V CA -1.030 61.129 62.300 -0.236 0.000 0.894 175 V CB 1.793 33.566 31.823 -0.082 0.000 1.004 175 V HN 0.466 nan 8.190 nan 0.000 0.424 176 V N 0.396 120.390 119.914 0.134 0.000 3.102 176 V HA 1.022 5.133 4.120 -0.015 0.000 0.312 176 V C -0.173 176.052 176.094 0.218 0.000 1.135 176 V CA -0.301 62.129 62.300 0.218 0.000 1.022 176 V CB 2.010 34.028 31.823 0.325 0.000 1.056 176 V HN 1.334 nan 8.190 nan 0.000 0.436 177 S N 2.527 118.386 115.700 0.265 0.000 2.566 177 S HA 0.699 5.160 4.470 -0.015 0.000 0.298 177 S C -0.424 174.348 174.600 0.286 0.000 1.083 177 S CA -0.866 57.496 58.200 0.271 0.000 0.978 177 S CB 1.471 64.855 63.200 0.306 0.000 1.073 177 S HN 0.963 nan 8.310 nan 0.000 0.491 178 L N 3.335 124.670 121.223 0.187 0.000 2.490 178 L HA 0.203 4.534 4.340 -0.015 0.000 0.274 178 L C 1.890 178.881 176.870 0.201 0.000 1.201 178 L CA 0.217 55.154 54.840 0.162 0.000 0.869 178 L CB 0.173 42.229 42.059 -0.005 0.000 1.123 178 L HN 1.114 nan 8.230 nan 0.000 0.484 179 G N 1.957 110.872 108.800 0.192 0.000 2.408 179 G HA2 -0.148 3.803 3.960 -0.015 0.000 0.217 179 G HA3 -0.148 3.803 3.960 -0.015 0.000 0.217 179 G C 1.059 175.764 174.900 -0.324 0.000 1.150 179 G CA 0.335 45.432 45.100 -0.006 0.000 0.776 179 G HN 0.848 nan 8.290 nan 0.000 0.542 180 H N -0.349 118.726 119.070 0.009 0.000 2.916 180 H HA 0.238 4.785 4.556 -0.016 0.000 0.262 180 H C 2.047 177.345 175.328 -0.051 0.000 1.178 180 H CA -0.197 55.837 56.048 -0.022 0.000 1.090 180 H CB 0.532 30.272 29.762 -0.037 0.000 1.657 180 H HN 0.365 nan 8.280 nan 0.000 0.601 181 G N 2.488 111.312 108.800 0.040 0.000 2.679 181 G HA2 -0.523 3.428 3.960 -0.015 0.000 0.373 181 G HA3 -0.523 3.428 3.960 -0.015 0.000 0.373 181 G C 1.571 176.399 174.900 -0.119 0.000 1.114 181 G CA 2.340 47.394 45.100 -0.077 0.000 0.898 181 G HN 0.590 nan 8.290 nan 0.000 0.648 182 A N -1.194 121.549 122.820 -0.128 0.000 2.261 182 A HA -0.325 3.986 4.320 -0.015 0.000 0.271 182 A C 2.770 180.313 177.584 -0.068 0.000 2.785 182 A CA 4.554 56.530 52.037 -0.101 0.000 1.014 182 A CB -1.536 17.424 19.000 -0.068 0.000 0.645 182 A HN 2.007 nan 8.150 nan 0.000 0.482 183 S N -0.723 114.956 115.700 -0.035 0.000 2.421 183 S HA 0.399 4.860 4.470 -0.015 0.000 0.224 183 S C 1.603 176.201 174.600 -0.004 0.000 1.035 183 S CA 0.860 59.051 58.200 -0.015 0.000 0.953 183 S CB -0.330 62.861 63.200 -0.015 0.000 0.810 183 S HN 1.517 nan 8.310 nan 0.000 0.497 184 A N 1.235 124.056 122.820 0.002 0.000 2.648 184 A HA 0.765 5.076 4.320 -0.015 0.000 0.269 184 A C 1.735 179.339 177.584 0.034 0.000 1.392 184 A CA 0.351 52.391 52.037 0.006 0.000 1.019 184 A CB -0.987 18.005 19.000 -0.014 0.000 1.009 184 A HN 0.505 nan 8.150 nan 0.000 0.565 185 A N 0.653 123.495 122.820 0.036 0.000 1.877 185 A HA -0.136 4.175 4.320 -0.015 0.000 0.216 185 A C 2.062 179.720 177.584 0.124 0.000 1.186 185 A CA 1.930 54.016 52.037 0.083 0.000 0.620 185 A CB -0.333 18.736 19.000 0.116 0.000 0.822 185 A HN 0.533 nan 8.150 nan 0.000 0.443 186 K N -0.190 120.264 120.400 0.091 0.000 2.002 186 K HA -0.153 4.159 4.320 -0.015 0.000 0.209 186 K C 2.251 178.902 176.600 0.085 0.000 1.048 186 K CA 1.869 58.208 56.287 0.087 0.000 0.930 186 K CB -0.173 32.362 32.500 0.058 0.000 0.714 186 K HN 0.366 nan 8.250 nan 0.000 0.438 187 K N -0.344 120.086 120.400 0.050 0.000 1.985 187 K HA -0.133 4.179 4.320 -0.015 0.000 0.210 187 K C 2.189 178.824 176.600 0.059 0.000 1.047 187 K CA 1.973 58.279 56.287 0.031 0.000 0.932 187 K CB -0.421 32.064 32.500 -0.025 0.000 0.716 187 K HN 0.176 nan 8.250 nan 0.000 0.439 188 T N 0.691 115.286 114.554 0.068 0.000 2.737 188 T HA -0.204 4.137 4.350 -0.015 0.000 0.269 188 T C 1.953 176.767 174.700 0.190 0.000 1.040 188 T CA 1.382 63.552 62.100 0.116 0.000 1.142 188 T CB -0.264 68.701 68.868 0.163 0.000 0.861 188 T HN 0.345 nan 8.240 nan 0.000 0.456 189 C N 0.821 120.262 119.300 0.234 0.000 2.508 189 C HA 0.203 4.654 4.460 -0.015 0.000 0.280 189 C C 3.142 178.328 174.990 0.326 0.000 1.262 189 C CA 0.525 59.755 59.018 0.352 0.000 1.706 189 C CB -1.282 26.636 27.740 0.297 0.000 2.078 189 C HN 0.658 nan 8.230 nan 0.000 0.480 190 A N 0.113 123.073 122.820 0.232 0.000 2.019 190 A HA 0.075 4.386 4.320 -0.015 0.000 0.219 190 A C 2.223 179.919 177.584 0.185 0.000 1.164 190 A CA 1.829 53.996 52.037 0.217 0.000 0.644 190 A CB -0.736 18.342 19.000 0.130 0.000 0.805 190 A HN 0.658 nan 8.150 nan 0.000 0.449 191 A N -0.553 122.352 122.820 0.142 0.000 2.125 191 A HA -0.113 4.198 4.320 -0.015 0.000 0.219 191 A C 1.504 179.157 177.584 0.115 0.000 1.156 191 A CA 1.534 53.630 52.037 0.099 0.000 0.671 191 A CB -0.278 18.757 19.000 0.060 0.000 0.794 191 A HN 0.474 nan 8.150 nan 0.000 0.459 192 N N -2.338 116.465 118.700 0.171 0.000 2.238 192 N HA 0.106 4.837 4.740 -0.015 0.000 0.235 192 N C 0.613 176.269 175.510 0.242 0.000 1.209 192 N CA -0.238 52.881 53.050 0.116 0.000 0.879 192 N CB 0.004 38.431 38.487 -0.100 0.000 1.136 192 N HN 0.497 nan 8.380 nan 0.000 0.517 193 Y N 2.773 123.186 120.300 0.189 0.000 2.030 193 Y HA -0.376 4.165 4.550 -0.015 0.000 0.272 193 Y C 1.755 177.767 175.900 0.187 0.000 1.185 193 Y CA 2.493 60.719 58.100 0.210 0.000 1.120 193 Y CB 0.093 38.636 38.460 0.138 0.000 0.955 193 Y HN 0.080 nan 8.280 nan 0.000 0.495 194 E N -0.627 119.754 120.200 0.301 0.000 2.033 194 E HA -0.330 4.011 4.350 -0.015 0.000 0.199 194 E C 2.000 178.655 176.600 0.092 0.000 1.011 194 E CA 1.979 58.481 56.400 0.171 0.000 0.815 194 E CB -1.529 28.271 29.700 0.166 0.000 0.755 194 E HN 0.721 nan 8.360 nan 0.000 0.451 195 Y N 0.562 120.858 120.300 -0.007 0.000 2.081 195 Y HA -0.277 4.265 4.550 -0.013 0.000 0.280 195 Y C 2.053 177.986 175.900 0.054 0.000 1.163 195 Y CA 1.822 59.889 58.100 -0.054 0.000 1.135 195 Y CB -0.563 37.791 38.460 -0.176 0.000 0.970 195 Y HN 0.068 nan 8.280 nan 0.000 0.498 196 F N -0.145 119.882 119.950 0.128 0.000 2.234 196 F HA -0.168 4.350 4.527 -0.014 0.000 0.299 196 F C 2.173 177.984 175.800 0.019 0.000 1.087 196 F CA 1.025 59.090 58.000 0.109 0.000 1.340 196 F CB -0.264 38.807 39.000 0.118 0.000 1.031 196 F HN 0.106 nan 8.300 nan 0.000 0.500 197 D N 0.157 120.580 120.400 0.038 0.000 2.310 197 D HA -0.145 4.486 4.640 -0.015 0.000 0.212 197 D C 1.922 178.160 176.300 -0.103 0.000 0.965 197 D CA 0.797 54.746 54.000 -0.085 0.000 0.879 197 D CB -0.154 40.537 40.800 -0.181 0.000 0.921 197 D HN 0.286 nan 8.370 nan 0.000 0.510 198 Q N -1.142 118.525 119.800 -0.222 0.000 2.368 198 Q HA -0.085 4.246 4.340 -0.015 0.000 0.210 198 Q C -0.165 175.473 176.000 -0.603 0.000 0.982 198 Q CA 0.611 56.128 55.803 -0.476 0.000 0.884 198 Q CB 0.120 28.394 28.738 -0.773 0.000 0.933 198 Q HN 0.314 nan 8.270 nan 0.000 0.460 199 F N -1.347 118.547 119.950 -0.095 0.000 2.523 199 F HA 0.196 4.714 4.527 -0.015 0.000 0.329 199 F C 1.270 177.033 175.800 -0.060 0.000 1.061 199 F CA -0.907 57.052 58.000 -0.069 0.000 0.967 199 F CB 1.101 40.061 39.000 -0.067 0.000 1.218 199 F HN -0.243 nan 8.300 nan 0.000 0.480 200 E N 0.011 120.294 120.200 0.137 0.000 2.047 200 E HA -0.132 4.209 4.350 -0.015 0.000 0.191 200 E C 0.039 176.659 176.600 0.032 0.000 0.987 200 E CA 0.996 57.430 56.400 0.056 0.000 0.799 200 E CB 0.206 29.930 29.700 0.040 0.000 0.752 200 E HN 0.624 nan 8.360 nan 0.000 0.449 201 Q N 0.010 119.825 119.800 0.026 0.000 2.331 201 Q HA 0.404 4.735 4.340 -0.015 0.000 0.272 201 Q C -1.239 174.708 176.000 -0.088 0.000 1.062 201 Q CA -0.536 55.249 55.803 -0.030 0.000 0.806 201 Q CB 1.507 30.225 28.738 -0.034 0.000 1.312 201 Q HN 0.012 nan 8.270 nan 0.000 0.431 202 I N 4.035 124.520 120.570 -0.142 0.000 2.307 202 I HA 0.319 4.480 4.170 -0.015 0.000 0.289 202 I C -0.278 175.680 176.117 -0.265 0.000 1.021 202 I CA -0.722 60.426 61.300 -0.253 0.000 1.224 202 I CB 1.049 38.848 38.000 -0.333 0.000 1.376 202 I HN 0.581 nan 8.210 nan 0.000 0.470 203 I N 7.363 127.777 120.570 -0.261 0.000 2.282 203 I HA 0.202 4.363 4.170 -0.015 0.000 0.290 203 I C 0.023 175.970 176.117 -0.283 0.000 1.090 203 I CA -0.425 60.731 61.300 -0.239 0.000 1.231 203 I CB 0.395 38.285 38.000 -0.184 0.000 1.434 203 I HN 0.360 nan 8.210 nan 0.000 0.487 204 L N 7.180 128.166 121.223 -0.394 0.000 2.433 204 L HA 0.232 4.563 4.340 -0.015 0.000 0.284 204 L C 0.370 176.971 176.870 -0.448 0.000 1.120 204 L CA 0.372 54.863 54.840 -0.582 0.000 0.879 204 L CB 0.434 41.904 42.059 -0.982 0.000 1.232 204 L HN 0.668 nan 8.230 nan 0.000 0.454 205 M N 5.219 124.730 119.600 -0.150 0.000 3.145 205 M HA 0.365 4.836 4.480 -0.015 0.000 0.254 205 M C -0.588 175.868 176.300 0.261 0.000 1.264 205 M CA -0.148 55.149 55.300 -0.005 0.000 1.293 205 M CB 0.060 32.655 32.600 -0.010 0.000 1.170 205 M HN 0.363 nan 8.290 nan 0.000 0.572 206 F N -0.364 119.541 119.950 -0.074 0.000 2.364 206 F HA 0.301 4.820 4.527 -0.014 0.000 0.316 206 F C 0.879 176.658 175.800 -0.035 0.000 1.133 206 F CA -1.505 56.466 58.000 -0.048 0.000 1.051 206 F CB 0.657 39.623 39.000 -0.056 0.000 1.342 206 F HN 0.285 nan 8.300 nan 0.000 0.507 207 D N 0.801 121.305 120.400 0.174 0.000 2.472 207 D HA 0.022 4.653 4.640 -0.015 0.000 0.237 207 D C 0.320 176.668 176.300 0.081 0.000 1.141 207 D CA 0.475 54.526 54.000 0.086 0.000 0.875 207 D CB 0.547 41.372 40.800 0.043 0.000 1.192 207 D HN 0.118 nan 8.370 nan 0.000 0.450 208 M N 2.554 122.188 119.600 0.056 0.000 3.310 208 M HA 0.166 4.637 4.480 -0.015 0.000 0.233 208 M C -0.691 175.634 176.300 0.041 0.000 1.267 208 M CA -0.389 54.939 55.300 0.047 0.000 1.301 208 M CB -1.614 31.012 32.600 0.043 0.000 1.186 208 M HN 0.290 nan 8.290 nan 0.000 0.515 209 D N -3.025 117.400 120.400 0.041 0.000 2.636 209 D HA 0.317 4.949 4.640 -0.015 0.000 0.275 209 D C 0.617 176.937 176.300 0.034 0.000 1.130 209 D CA -0.748 53.272 54.000 0.034 0.000 1.031 209 D CB 1.047 41.863 40.800 0.028 0.000 1.451 209 D HN 0.025 nan 8.370 nan 0.000 0.505 210 E N -0.221 119.996 120.200 0.028 0.000 2.154 210 E HA -0.383 3.958 4.350 -0.015 0.000 0.240 210 E C 1.929 178.547 176.600 0.029 0.000 1.059 210 E CA 2.645 59.061 56.400 0.026 0.000 0.954 210 E CB -0.446 29.266 29.700 0.020 0.000 0.842 210 E HN 0.547 nan 8.360 nan 0.000 0.508 211 A N -0.034 122.801 122.820 0.025 0.000 2.121 211 A HA -0.022 4.290 4.320 -0.015 0.000 0.218 211 A C 2.131 179.739 177.584 0.041 0.000 1.154 211 A CA 1.527 53.580 52.037 0.026 0.000 0.679 211 A CB -0.530 18.478 19.000 0.013 0.000 0.795 211 A HN 0.446 nan 8.150 nan 0.000 0.458 212 G N -0.773 108.057 108.800 0.050 0.000 2.408 212 G HA2 -0.091 3.860 3.960 -0.015 0.000 0.215 212 G HA3 -0.091 3.860 3.960 -0.015 0.000 0.215 212 G C 1.671 176.643 174.900 0.120 0.000 1.156 212 G CA 0.654 45.806 45.100 0.088 0.000 0.793 212 G HN 0.434 nan 8.290 nan 0.000 0.535 213 R N 0.437 120.975 120.500 0.063 0.000 2.092 213 R HA 0.143 4.475 4.340 -0.015 0.000 0.231 213 R C 2.476 178.792 176.300 0.027 0.000 1.119 213 R CA 0.831 56.947 56.100 0.027 0.000 0.970 213 R CB -0.258 30.054 30.300 0.020 0.000 0.864 213 R HN 0.156 nan 8.270 nan 0.000 0.440 214 K N -0.113 120.313 120.400 0.043 0.000 2.063 214 K HA -0.089 4.222 4.320 -0.015 0.000 0.208 214 K C 1.853 178.495 176.600 0.069 0.000 1.048 214 K CA 1.470 57.781 56.287 0.041 0.000 0.928 214 K CB -0.176 32.345 32.500 0.036 0.000 0.713 214 K HN 0.203 nan 8.250 nan 0.000 0.442 215 A N 0.928 123.821 122.820 0.122 0.000 1.865 215 A HA -0.165 4.147 4.320 -0.015 0.000 0.217 215 A C 2.359 180.131 177.584 0.314 0.000 1.191 215 A CA 1.974 54.142 52.037 0.217 0.000 0.623 215 A CB -0.876 18.253 19.000 0.215 0.000 0.826 215 A HN 0.125 nan 8.150 nan 0.000 0.444 216 V N 0.300 120.353 119.914 0.231 0.000 2.250 216 V HA -0.324 3.787 4.120 -0.015 0.000 0.250 216 V C 2.645 178.657 176.094 -0.137 0.000 1.060 216 V CA 2.417 64.605 62.300 -0.187 0.000 1.030 216 V CB -0.881 30.739 31.823 -0.339 0.000 0.643 216 V HN 0.549 nan 8.190 nan 0.000 0.445 217 E N -0.138 120.015 120.200 -0.077 0.000 2.033 217 E HA -0.272 4.069 4.350 -0.015 0.000 0.199 217 E C 2.261 178.853 176.600 -0.015 0.000 1.011 217 E CA 1.780 58.146 56.400 -0.057 0.000 0.815 217 E CB -0.331 29.354 29.700 -0.025 0.000 0.755 217 E HN 0.656 nan 8.360 nan 0.000 0.451 218 E N 0.245 120.460 120.200 0.026 0.000 2.153 218 E HA -0.119 4.222 4.350 -0.015 0.000 0.194 218 E C 1.752 178.388 176.600 0.060 0.000 0.988 218 E CA 1.105 57.531 56.400 0.045 0.000 0.811 218 E CB -0.162 29.573 29.700 0.058 0.000 0.746 218 E HN 0.283 nan 8.360 nan 0.000 0.466 219 A N 0.663 123.528 122.820 0.075 0.000 1.841 219 A HA -0.062 4.249 4.320 -0.015 0.000 0.214 219 A C 2.401 179.997 177.584 0.019 0.000 1.195 219 A CA 1.851 53.942 52.037 0.090 0.000 0.611 219 A CB -1.092 17.989 19.000 0.136 0.000 0.835 219 A HN 0.326 nan 8.150 nan 0.000 0.443 220 A N -1.231 121.553 122.820 -0.061 0.000 1.940 220 A HA -0.236 4.075 4.320 -0.015 0.000 0.219 220 A C 2.110 179.692 177.584 -0.004 0.000 1.176 220 A CA 2.162 54.155 52.037 -0.074 0.000 0.631 220 A CB -0.618 18.299 19.000 -0.138 0.000 0.814 220 A HN 0.571 nan 8.150 nan 0.000 0.446 221 Q N -0.794 119.011 119.800 0.009 0.000 2.096 221 Q HA -0.185 4.146 4.340 -0.015 0.000 0.208 221 Q C 1.932 177.972 176.000 0.066 0.000 0.993 221 Q CA 2.545 58.368 55.803 0.033 0.000 0.862 221 Q CB -0.510 28.245 28.738 0.029 0.000 0.915 221 Q HN 0.658 nan 8.270 nan 0.000 0.416 222 V N -0.935 119.032 119.914 0.088 0.000 3.406 222 V HA 0.175 4.286 4.120 -0.015 0.000 0.263 222 V C 0.855 177.093 176.094 0.240 0.000 1.172 222 V CA 0.478 62.858 62.300 0.133 0.000 1.140 222 V CB -0.158 31.739 31.823 0.125 0.000 0.784 222 V HN 0.081 nan 8.190 nan 0.000 0.467 223 L N 1.288 122.624 121.223 0.188 0.000 2.439 223 L HA 0.395 4.726 4.340 -0.015 0.000 0.261 223 L C -1.830 175.161 176.870 0.202 0.000 1.153 223 L CA -1.718 53.233 54.840 0.184 0.000 0.808 223 L CB 1.265 43.332 42.059 0.013 0.000 1.126 223 L HN 0.116 nan 8.230 nan 0.000 0.460 224 P HA 0.079 nan 4.420 nan 0.000 0.265 224 P C 0.097 177.417 177.300 0.034 0.000 1.222 224 P CA 0.400 63.477 63.100 -0.039 0.000 0.767 224 P CB 0.838 32.204 31.700 -0.556 0.000 0.801 225 A N 4.517 127.409 122.820 0.120 0.000 5.684 225 A HA -0.199 4.112 4.320 -0.015 0.000 0.306 225 A C 1.328 178.931 177.584 0.032 0.000 1.885 225 A CA 1.346 53.426 52.037 0.072 0.000 0.721 225 A CB -2.166 16.873 19.000 0.065 0.000 1.295 225 A HN 0.654 nan 8.150 nan 0.000 0.386 226 G N -1.200 107.613 108.800 0.021 0.000 3.562 226 G HA2 0.443 4.394 3.960 -0.015 0.000 0.279 226 G HA3 0.443 4.394 3.960 -0.015 0.000 0.279 226 G C 0.687 175.585 174.900 -0.003 0.000 1.314 226 G CA 0.783 45.891 45.100 0.013 0.000 1.189 226 G HN 0.705 nan 8.290 nan 0.000 0.562 227 K N -0.342 120.045 120.400 -0.022 0.000 2.276 227 K HA 0.102 4.414 4.320 -0.015 0.000 0.198 227 K C 0.753 177.309 176.600 -0.073 0.000 1.052 227 K CA 0.060 56.322 56.287 -0.042 0.000 0.984 227 K CB 0.636 33.105 32.500 -0.051 0.000 0.836 227 K HN 0.266 nan 8.250 nan 0.000 0.490 228 V N 3.763 123.623 119.914 -0.091 0.000 2.572 228 V HA 0.125 4.236 4.120 -0.015 0.000 0.291 228 V C 0.019 176.034 176.094 -0.131 0.000 1.039 228 V CA -0.480 61.731 62.300 -0.149 0.000 1.055 228 V CB 0.087 31.809 31.823 -0.169 0.000 0.969 228 V HN 0.236 nan 8.190 nan 0.000 0.482 229 R N 3.271 123.669 120.500 -0.171 0.000 2.575 229 R HA 0.688 5.019 4.340 -0.015 0.000 0.293 229 R C -1.425 174.707 176.300 -0.280 0.000 0.983 229 R CA -0.835 55.183 56.100 -0.138 0.000 0.887 229 R CB 1.459 31.739 30.300 -0.033 0.000 1.184 229 R HN 0.430 nan 8.270 nan 0.000 0.445 230 V N 2.152 121.787 119.914 -0.465 0.000 2.530 230 V HA 0.354 4.465 4.120 -0.015 0.000 0.282 230 V C 0.528 176.423 176.094 -0.331 0.000 1.048 230 V CA -0.286 61.625 62.300 -0.648 0.000 0.997 230 V CB 1.331 32.382 31.823 -1.286 0.000 0.987 230 V HN 0.930 nan 8.190 nan 0.000 0.477 231 A N 5.380 128.046 122.820 -0.256 0.000 2.354 231 A HA 0.647 4.958 4.320 -0.015 0.000 0.269 231 A C -0.486 177.064 177.584 -0.056 0.000 1.109 231 A CA -0.287 51.681 52.037 -0.115 0.000 0.800 231 A CB 0.888 19.820 19.000 -0.112 0.000 1.045 231 A HN 0.705 nan 8.150 nan 0.000 0.489 232 V N 4.395 124.320 119.914 0.018 0.000 2.385 232 V HA 0.270 4.381 4.120 -0.015 0.000 0.277 232 V C -0.458 175.651 176.094 0.024 0.000 1.012 232 V CA -0.014 62.320 62.300 0.056 0.000 0.832 232 V CB 0.705 32.619 31.823 0.152 0.000 1.028 232 V HN 0.792 nan 8.190 nan 0.000 0.436 233 L N 6.112 127.347 121.223 0.019 0.000 2.375 233 L HA 0.512 4.843 4.340 -0.015 0.000 0.268 233 L C -1.201 175.685 176.870 0.026 0.000 1.058 233 L CA -1.533 53.319 54.840 0.019 0.000 0.803 233 L CB 1.247 43.325 42.059 0.030 0.000 1.212 233 L HN 0.331 nan 8.230 nan 0.000 0.451 234 P HA -0.011 nan 4.420 nan 0.000 0.223 234 P C -0.519 176.825 177.300 0.073 0.000 1.151 234 P CA 0.596 63.710 63.100 0.022 0.000 0.787 234 P CB 0.139 31.810 31.700 -0.047 0.000 0.788 235 C N -2.412 116.941 119.300 0.088 0.000 3.161 235 C HA 0.370 4.821 4.460 -0.015 0.000 0.330 235 C C 1.917 176.939 174.990 0.053 0.000 1.396 235 C CA -1.063 57.999 59.018 0.073 0.000 1.536 235 C CB 1.346 29.135 27.740 0.081 0.000 1.978 235 C HN 0.017 nan 8.230 nan 0.000 0.454 236 K N 0.909 121.334 120.400 0.043 0.000 2.032 236 K HA -0.206 4.105 4.320 -0.015 0.000 0.218 236 K C 0.156 176.780 176.600 0.040 0.000 1.054 236 K CA 2.754 59.063 56.287 0.037 0.000 0.941 236 K CB -0.267 32.250 32.500 0.029 0.000 0.720 236 K HN 0.954 nan 8.250 nan 0.000 0.449 237 D N -3.899 116.524 120.400 0.039 0.000 2.592 237 D HA 0.357 4.988 4.640 -0.015 0.000 0.263 237 D C 0.149 176.473 176.300 0.040 0.000 1.132 237 D CA -0.181 53.843 54.000 0.040 0.000 0.996 237 D CB 0.954 41.773 40.800 0.033 0.000 1.442 237 D HN -0.013 nan 8.370 nan 0.000 0.486 238 A N -0.153 122.688 122.820 0.035 0.000 2.076 238 A HA -0.228 4.083 4.320 -0.015 0.000 0.220 238 A C 1.778 179.387 177.584 0.041 0.000 1.160 238 A CA 1.556 53.608 52.037 0.026 0.000 0.653 238 A CB -0.935 18.069 19.000 0.007 0.000 0.801 238 A HN 0.659 nan 8.150 nan 0.000 0.455 239 N N -0.316 118.411 118.700 0.046 0.000 2.290 239 N HA -0.142 4.590 4.740 -0.015 0.000 0.179 239 N C 1.752 177.298 175.510 0.059 0.000 1.016 239 N CA 1.246 54.338 53.050 0.071 0.000 0.871 239 N CB -0.110 38.407 38.487 0.050 0.000 0.987 239 N HN 0.685 nan 8.380 nan 0.000 0.431 240 E N 0.287 120.507 120.200 0.034 0.000 2.160 240 E HA -0.157 4.184 4.350 -0.015 0.000 0.195 240 E C 1.914 178.513 176.600 -0.001 0.000 0.991 240 E CA 1.249 57.657 56.400 0.014 0.000 0.810 240 E CB 0.018 29.730 29.700 0.020 0.000 0.742 240 E HN 0.402 nan 8.360 nan 0.000 0.466 241 C N 0.022 119.339 119.300 0.028 0.000 2.473 241 C HA -0.093 4.359 4.460 -0.015 0.000 0.279 241 C C 2.550 177.536 174.990 -0.005 0.000 1.250 241 C CA 0.973 59.998 59.018 0.013 0.000 1.713 241 C CB -1.387 26.400 27.740 0.078 0.000 2.066 241 C HN 0.620 nan 8.230 nan 0.000 0.474 242 H N 0.968 120.006 119.070 -0.053 0.000 2.265 242 H HA -0.041 4.506 4.556 -0.015 0.000 0.295 242 H C 0.822 176.114 175.328 -0.059 0.000 1.084 242 H CA 1.076 57.094 56.048 -0.049 0.000 1.261 242 H CB -0.834 28.912 29.762 -0.026 0.000 1.360 242 H HN 0.282 nan 8.280 nan 0.000 0.487 243 L N 2.914 124.055 121.223 -0.135 0.000 2.865 243 L HA -0.131 4.200 4.340 -0.015 0.000 0.283 243 L C -0.026 176.743 176.870 -0.169 0.000 1.101 243 L CA 0.602 55.334 54.840 -0.179 0.000 1.061 243 L CB -1.117 40.892 42.059 -0.085 0.000 1.437 243 L HN 0.589 nan 8.230 nan 0.000 0.460 244 N N 3.209 121.789 118.700 -0.201 0.000 2.694 244 N HA -0.215 4.516 4.740 -0.015 0.000 0.309 244 N C 0.571 175.952 175.510 -0.215 0.000 1.226 244 N CA 0.535 53.483 53.050 -0.170 0.000 0.696 244 N CB 0.065 38.479 38.487 -0.120 0.000 1.035 244 N HN 0.943 nan 8.380 nan 0.000 0.542 245 G N 1.688 110.321 108.800 -0.280 0.000 2.687 245 G HA2 0.034 3.985 3.960 -0.015 0.000 0.106 245 G HA3 0.034 3.985 3.960 -0.015 0.000 0.106 245 G C -1.479 173.114 174.900 -0.511 0.000 1.082 245 G CA -0.601 44.121 45.100 -0.630 0.000 1.394 245 G HN 0.591 nan 8.290 nan 0.000 0.627 246 H N 1.637 120.717 119.070 0.016 0.000 2.541 246 H HA 0.411 4.958 4.556 -0.015 0.000 0.246 246 H C -0.137 175.197 175.328 0.010 0.000 1.341 246 H CA -0.620 55.432 56.048 0.008 0.000 1.469 246 H CB 1.262 31.021 29.762 -0.006 0.000 1.472 246 H HN 0.335 nan 8.280 nan 0.000 0.503 247 D N 1.407 121.860 120.400 0.088 0.000 2.104 247 D HA -0.164 4.467 4.640 -0.015 0.000 0.194 247 D C 2.176 178.471 176.300 -0.008 0.000 0.994 247 D CA 0.886 54.922 54.000 0.060 0.000 0.830 247 D CB 0.409 41.260 40.800 0.085 0.000 0.959 247 D HN 0.395 nan 8.370 nan 0.000 0.452 248 R N 1.309 121.814 120.500 0.008 0.000 2.193 248 R HA -0.162 4.169 4.340 -0.015 0.000 0.229 248 R C 1.485 177.723 176.300 -0.103 0.000 1.110 248 R CA 1.101 57.170 56.100 -0.051 0.000 0.988 248 R CB 0.039 30.343 30.300 0.007 0.000 0.871 248 R HN 0.041 nan 8.270 nan 0.000 0.458 249 E N 0.567 120.748 120.200 -0.030 0.000 2.072 249 E HA -0.053 4.289 4.350 -0.015 0.000 0.190 249 E C 1.940 178.473 176.600 -0.112 0.000 0.982 249 E CA 1.299 57.666 56.400 -0.055 0.000 0.803 249 E CB -0.140 29.567 29.700 0.012 0.000 0.755 249 E HN 0.380 nan 8.360 nan 0.000 0.453 250 I N -0.188 120.321 120.570 -0.101 0.000 2.286 250 I HA -0.278 3.883 4.170 -0.015 0.000 0.248 250 I C 2.147 178.086 176.117 -0.297 0.000 1.115 250 I CA 0.810 62.021 61.300 -0.148 0.000 1.392 250 I CB -0.188 37.746 38.000 -0.109 0.000 1.065 250 I HN 0.166 nan 8.210 nan 0.000 0.418 251 M N 0.709 120.062 119.600 -0.412 0.000 2.067 251 M HA -0.204 4.267 4.480 -0.015 0.000 0.260 251 M C 2.022 177.619 176.300 -1.172 0.000 1.069 251 M CA 1.855 56.653 55.300 -0.836 0.000 1.117 251 M CB -0.404 31.703 32.600 -0.823 0.000 1.334 251 M HN 0.072 nan 8.290 nan 0.000 0.407 252 E N -0.696 119.064 120.200 -0.733 0.000 2.455 252 E HA -0.211 4.130 4.350 -0.015 0.000 0.202 252 E C 1.782 178.231 176.600 -0.251 0.000 1.045 252 E CA 0.625 56.768 56.400 -0.429 0.000 0.872 252 E CB -0.008 29.586 29.700 -0.177 0.000 0.792 252 E HN 0.580 nan 8.360 nan 0.000 0.542 253 Q N -0.512 119.113 119.800 -0.290 0.000 2.387 253 Q HA 0.020 4.351 4.340 -0.015 0.000 0.208 253 Q C 2.469 178.367 176.000 -0.170 0.000 0.935 253 Q CA 0.372 56.077 55.803 -0.162 0.000 0.891 253 Q CB -0.252 28.411 28.738 -0.125 0.000 1.007 253 Q HN 0.157 nan 8.270 nan 0.000 0.548 254 V N 1.233 120.984 119.914 -0.271 0.000 2.252 254 V HA -0.204 3.907 4.120 -0.015 0.000 0.249 254 V C 0.881 176.924 176.094 -0.085 0.000 1.056 254 V CA 1.408 63.577 62.300 -0.219 0.000 1.022 254 V CB -0.463 31.193 31.823 -0.279 0.000 0.641 254 V HN 0.297 nan 8.190 nan 0.000 0.445 255 W N 1.983 123.217 121.300 -0.110 0.000 2.238 255 W HA 0.268 4.920 4.660 -0.015 0.000 0.321 255 W C 0.863 177.340 176.519 -0.070 0.000 1.293 255 W CA -0.800 56.483 57.345 -0.104 0.000 1.204 255 W CB -1.201 28.201 29.460 -0.097 0.000 1.167 255 W HN 0.659 nan 8.180 nan 0.000 0.553 256 N N 0.242 119.034 118.700 0.152 0.000 2.718 256 N HA -0.213 4.519 4.740 -0.015 0.000 0.268 256 N C -0.134 175.417 175.510 0.069 0.000 0.965 256 N CA 1.034 54.139 53.050 0.091 0.000 0.817 256 N CB -1.315 37.225 38.487 0.087 0.000 0.914 256 N HN 0.424 nan 8.380 nan 0.000 0.558 257 A N 0.429 123.275 122.820 0.044 0.000 2.517 257 A HA 0.794 5.105 4.320 -0.015 0.000 0.280 257 A C 1.009 178.657 177.584 0.107 0.000 1.353 257 A CA -0.033 52.035 52.037 0.051 0.000 0.907 257 A CB -0.042 18.970 19.000 0.020 0.000 1.495 257 A HN 0.559 nan 8.150 nan 0.000 0.506 258 G N 0.038 108.967 108.800 0.215 0.000 2.340 258 G HA2 0.480 4.431 3.960 -0.015 0.000 0.245 258 G HA3 0.480 4.431 3.960 -0.015 0.000 0.245 258 G C -2.797 172.428 174.900 0.542 0.000 1.294 258 G CA -0.588 44.785 45.100 0.455 0.000 0.896 258 G HN 0.422 nan 8.290 nan 0.000 0.522 259 P HA 0.472 nan 4.420 nan 0.000 0.304 259 P C -1.056 176.594 177.300 0.582 0.000 1.406 259 P CA -0.727 62.590 63.100 0.361 0.000 0.948 259 P CB 0.501 32.296 31.700 0.157 0.000 0.972 260 W N 3.776 125.037 121.300 -0.064 0.000 2.989 260 W HA 0.677 5.329 4.660 -0.014 0.000 0.344 260 W C -1.089 175.397 176.519 -0.055 0.000 1.233 260 W CA -1.008 56.306 57.345 -0.051 0.000 1.187 260 W CB 0.563 29.998 29.460 -0.041 0.000 1.443 260 W HN 0.190 nan 8.180 nan 0.000 0.573 261 I N -3.003 117.623 120.570 0.093 0.000 3.331 261 I HA 0.068 4.230 4.170 -0.015 0.000 0.380 261 I C -2.329 173.817 176.117 0.049 0.000 0.924 261 I CA -0.753 60.537 61.300 -0.017 0.000 0.991 261 I CB -0.484 37.467 38.000 -0.082 0.000 3.277 261 I HN 0.050 nan 8.210 nan 0.000 0.916 262 P HA 0.032 nan 4.420 nan 0.000 0.257 262 P C -0.405 176.930 177.300 0.058 0.000 1.227 262 P CA 0.641 63.785 63.100 0.073 0.000 0.981 262 P CB 0.377 32.127 31.700 0.083 0.000 1.044 263 D N 2.652 123.078 120.400 0.042 0.000 3.110 263 D HA 0.274 4.905 4.640 -0.015 0.000 0.254 263 D C 1.174 177.493 176.300 0.032 0.000 1.283 263 D CA -0.096 53.926 54.000 0.036 0.000 0.944 263 D CB -0.409 40.409 40.800 0.029 0.000 1.066 263 D HN 0.569 nan 8.370 nan 0.000 0.496 264 G N -0.316 108.503 108.800 0.032 0.000 4.080 264 G HA2 -0.114 3.838 3.960 -0.015 0.000 0.219 264 G HA3 -0.114 3.838 3.960 -0.015 0.000 0.219 264 G C -0.005 174.909 174.900 0.024 0.000 0.843 264 G CA -0.224 44.892 45.100 0.026 0.000 0.856 264 G HN 0.271 nan 8.290 nan 0.000 0.616 265 V N 1.588 121.519 119.914 0.028 0.000 2.607 265 V HA 0.678 4.789 4.120 -0.015 0.000 0.289 265 V C -0.250 175.857 176.094 0.022 0.000 1.053 265 V CA -0.195 62.120 62.300 0.024 0.000 0.996 265 V CB 1.753 33.593 31.823 0.029 0.000 0.995 265 V HN 0.344 nan 8.190 nan 0.000 0.476 266 V N 5.288 125.210 119.914 0.013 0.000 2.637 266 V HA 0.246 4.358 4.120 -0.015 0.000 0.274 266 V C -0.018 176.075 176.094 -0.001 0.000 1.004 266 V CA -0.570 61.734 62.300 0.008 0.000 0.894 266 V CB 1.622 33.450 31.823 0.008 0.000 1.046 266 V HN 0.984 nan 8.190 nan 0.000 0.467 267 S N 3.199 118.895 115.700 -0.007 0.000 2.563 267 S HA 0.405 4.866 4.470 -0.015 0.000 0.284 267 S C 1.537 176.128 174.600 -0.014 0.000 1.331 267 S CA 0.327 58.518 58.200 -0.014 0.000 1.047 267 S CB 1.640 64.827 63.200 -0.023 0.000 0.859 267 S HN 1.346 nan 8.310 nan 0.000 0.514 268 A N 3.193 126.004 122.820 -0.015 0.000 1.883 268 A HA -0.043 4.268 4.320 -0.015 0.000 0.217 268 A C 2.196 179.770 177.584 -0.016 0.000 1.186 268 A CA 1.299 53.327 52.037 -0.016 0.000 0.624 268 A CB -0.919 18.071 19.000 -0.017 0.000 0.822 268 A HN 0.767 nan 8.150 nan 0.000 0.444 269 L N 0.992 122.204 121.223 -0.019 0.000 2.064 269 L HA -0.200 4.131 4.340 -0.015 0.000 0.216 269 L C 2.583 179.443 176.870 -0.017 0.000 1.077 269 L CA 2.573 57.401 54.840 -0.019 0.000 0.766 269 L CB -1.432 40.612 42.059 -0.024 0.000 0.890 269 L HN 0.626 nan 8.230 nan 0.000 0.435 270 S N -2.023 113.667 115.700 -0.017 0.000 2.786 270 S HA 0.061 4.522 4.470 -0.015 0.000 0.223 270 S C 1.247 175.843 174.600 -0.007 0.000 0.956 270 S CA 0.088 58.281 58.200 -0.013 0.000 0.961 270 S CB -0.372 62.819 63.200 -0.014 0.000 0.784 270 S HN 0.343 nan 8.310 nan 0.000 0.519 271 L N 0.215 121.434 121.223 -0.007 0.000 2.858 271 L HA 0.427 4.759 4.340 -0.015 0.000 0.251 271 L C 2.106 178.975 176.870 -0.000 0.000 1.149 271 L CA -0.135 54.703 54.840 -0.003 0.000 0.955 271 L CB -0.054 42.001 42.059 -0.008 0.000 1.289 271 L HN 0.267 nan 8.230 nan 0.000 0.542 272 R N 0.841 121.339 120.500 -0.003 0.000 2.136 272 R HA -0.242 4.089 4.340 -0.015 0.000 0.242 272 R C 1.832 178.136 176.300 0.007 0.000 1.131 272 R CA 2.145 58.245 56.100 -0.001 0.000 0.937 272 R CB -0.109 30.189 30.300 -0.003 0.000 0.863 272 R HN 0.198 nan 8.270 nan 0.000 0.435 273 E N 0.348 120.553 120.200 0.008 0.000 2.028 273 E HA -0.200 4.142 4.350 -0.015 0.000 0.191 273 E C 2.089 178.703 176.600 0.023 0.000 0.988 273 E CA 1.322 57.730 56.400 0.013 0.000 0.799 273 E CB -0.416 29.290 29.700 0.010 0.000 0.755 273 E HN 0.425 nan 8.360 nan 0.000 0.447 274 R N 0.548 121.063 120.500 0.024 0.000 2.117 274 R HA -0.142 4.190 4.340 -0.015 0.000 0.243 274 R C 2.442 178.781 176.300 0.064 0.000 1.143 274 R CA 1.301 57.425 56.100 0.040 0.000 0.968 274 R CB -0.277 30.043 30.300 0.034 0.000 0.863 274 R HN 0.151 nan 8.270 nan 0.000 0.444 275 I N -0.136 120.459 120.570 0.042 0.000 2.163 275 I HA -0.282 3.879 4.170 -0.015 0.000 0.240 275 I C 2.650 178.813 176.117 0.077 0.000 1.081 275 I CA 1.473 62.799 61.300 0.042 0.000 1.353 275 I CB -0.398 37.603 38.000 0.002 0.000 1.054 275 I HN 0.216 nan 8.210 nan 0.000 0.407 276 R N 1.829 122.358 120.500 0.049 0.000 2.112 276 R HA -0.289 4.042 4.340 -0.015 0.000 0.242 276 R C 2.151 178.486 176.300 0.059 0.000 1.137 276 R CA 2.467 58.594 56.100 0.045 0.000 0.944 276 R CB -0.436 29.879 30.300 0.026 0.000 0.857 276 R HN 0.455 nan 8.270 nan 0.000 0.435 277 E N -0.633 119.600 120.200 0.055 0.000 2.150 277 E HA -0.231 4.110 4.350 -0.015 0.000 0.193 277 E C 1.845 178.474 176.600 0.048 0.000 0.985 277 E CA 1.887 58.310 56.400 0.038 0.000 0.814 277 E CB -0.494 29.220 29.700 0.023 0.000 0.752 277 E HN 0.734 nan 8.360 nan 0.000 0.466 278 H N 0.108 119.180 119.070 0.003 0.000 2.267 278 H HA -0.082 4.466 4.556 -0.015 0.000 0.297 278 H C 1.949 177.284 175.328 0.011 0.000 1.080 278 H CA 2.423 58.475 56.048 0.006 0.000 1.278 278 H CB -0.272 29.496 29.762 0.011 0.000 1.365 278 H HN 0.210 nan 8.280 nan 0.000 0.489 279 L N -0.131 121.247 121.223 0.258 0.000 2.043 279 L HA -0.255 4.076 4.340 -0.015 0.000 0.212 279 L C 2.647 179.560 176.870 0.071 0.000 1.075 279 L CA 1.733 56.687 54.840 0.190 0.000 0.752 279 L CB -0.365 41.766 42.059 0.121 0.000 0.891 279 L HN 0.379 nan 8.230 nan 0.000 0.432 280 S N -1.436 114.282 115.700 0.030 0.000 2.357 280 S HA -0.143 4.319 4.470 -0.015 0.000 0.221 280 S C 2.119 176.695 174.600 -0.040 0.000 1.031 280 S CA 1.188 59.386 58.200 -0.002 0.000 0.982 280 S CB -0.228 62.970 63.200 -0.003 0.000 0.853 280 S HN 0.289 nan 8.310 nan 0.000 0.458 281 S N 0.974 116.630 115.700 -0.072 0.000 2.365 281 S HA -0.071 4.390 4.470 -0.015 0.000 0.221 281 S C 0.930 175.434 174.600 -0.160 0.000 1.037 281 S CA 1.333 59.460 58.200 -0.122 0.000 1.060 281 S CB -0.249 62.861 63.200 -0.151 0.000 0.974 281 S HN 0.391 nan 8.310 nan 0.000 0.427 282 E N 0.829 120.879 120.200 -0.251 0.000 2.248 282 E HA 0.420 4.761 4.350 -0.015 0.000 0.272 282 E C -0.154 176.398 176.600 -0.080 0.000 1.008 282 E CA -0.519 55.746 56.400 -0.225 0.000 0.856 282 E CB 0.994 30.483 29.700 -0.352 0.000 1.120 282 E HN 0.359 nan 8.360 nan 0.000 0.397 283 E N 1.089 121.234 120.200 -0.091 0.000 2.410 283 E HA 0.389 4.730 4.350 -0.015 0.000 0.269 283 E C -0.344 176.167 176.600 -0.150 0.000 0.937 283 E CA -0.379 55.973 56.400 -0.081 0.000 0.793 283 E CB 1.387 31.015 29.700 -0.119 0.000 1.314 283 E HN 0.457 nan 8.360 nan 0.000 0.447 284 S N 0.811 116.491 115.700 -0.033 0.000 2.356 284 S HA 0.044 4.505 4.470 -0.015 0.000 0.179 284 S C 1.231 175.840 174.600 0.015 0.000 0.940 284 S CA 0.787 59.056 58.200 0.115 0.000 0.955 284 S CB -0.965 62.320 63.200 0.142 0.000 0.861 284 S HN 0.379 nan 8.310 nan 0.000 0.527 285 V N 2.258 122.180 119.914 0.013 0.000 3.067 285 V HA 0.474 4.585 4.120 -0.015 0.000 0.388 285 V C 0.999 177.044 176.094 -0.081 0.000 1.330 285 V CA -0.435 61.867 62.300 0.004 0.000 1.501 285 V CB -1.211 30.628 31.823 0.026 0.000 1.382 285 V HN 0.626 nan 8.190 nan 0.000 0.532 286 G N 1.114 109.815 108.800 -0.164 0.000 2.272 286 G HA2 0.304 4.255 3.960 -0.015 0.000 0.274 286 G HA3 0.304 4.255 3.960 -0.015 0.000 0.274 286 G C -0.156 174.571 174.900 -0.288 0.000 1.136 286 G CA -0.086 44.874 45.100 -0.232 0.000 1.098 286 G HN 0.638 nan 8.290 nan 0.000 0.425 287 L N 1.127 122.172 121.223 -0.296 0.000 3.040 287 L HA -0.186 4.145 4.340 -0.015 0.000 0.594 287 L C -0.172 176.527 176.870 -0.286 0.000 1.002 287 L CA 0.228 54.818 54.840 -0.417 0.000 1.305 287 L CB -0.410 41.156 42.059 -0.822 0.000 1.539 287 L HN 0.558 nan 8.230 nan 0.000 0.746 288 L N 5.557 126.753 121.223 -0.045 0.000 2.276 288 L HA 0.488 4.819 4.340 -0.015 0.000 0.286 288 L C 0.292 177.287 176.870 0.207 0.000 1.061 288 L CA -0.006 54.872 54.840 0.063 0.000 0.807 288 L CB 0.524 42.646 42.059 0.105 0.000 1.177 288 L HN 0.199 nan 8.230 nan 0.000 0.429 289 F N 1.243 121.370 119.950 0.296 0.000 2.607 289 F HA 0.077 4.595 4.527 -0.015 0.000 0.374 289 F C 1.130 177.026 175.800 0.159 0.000 1.104 289 F CA 0.659 58.818 58.000 0.266 0.000 1.296 289 F CB 0.519 39.682 39.000 0.272 0.000 1.085 289 F HN 0.407 nan 8.300 nan 0.000 0.584 290 S N 1.221 117.056 115.700 0.225 0.000 2.437 290 S HA 0.572 5.033 4.470 -0.015 0.000 0.305 290 S C 0.487 175.178 174.600 0.151 0.000 1.109 290 S CA 0.070 58.355 58.200 0.142 0.000 1.099 290 S CB 1.112 64.344 63.200 0.054 0.000 1.004 290 S HN 1.030 nan 8.310 nan 0.000 0.475 291 G N 1.694 110.606 108.800 0.187 0.000 2.151 291 G HA2 -0.135 3.817 3.960 -0.015 0.000 0.140 291 G HA3 -0.135 3.817 3.960 -0.015 0.000 0.140 291 G C 0.023 175.051 174.900 0.213 0.000 1.020 291 G CA -0.161 45.060 45.100 0.202 0.000 0.688 291 G HN 1.198 nan 8.290 nan 0.000 0.500 292 C N 2.097 121.521 119.300 0.207 0.000 2.400 292 C HA 0.479 4.930 4.460 -0.015 0.000 0.373 292 C C 0.754 175.850 174.990 0.176 0.000 0.715 292 C CA 0.379 59.507 59.018 0.183 0.000 0.906 292 C CB -1.279 26.571 27.740 0.182 0.000 1.334 292 C HN 1.415 nan 8.230 nan 0.000 0.689 293 T N 0.968 115.616 114.554 0.156 0.000 2.866 293 T HA 0.474 4.815 4.350 -0.015 0.000 0.293 293 T C 1.256 176.035 174.700 0.131 0.000 1.005 293 T CA 1.277 63.464 62.100 0.146 0.000 1.162 293 T CB 1.198 70.136 68.868 0.118 0.000 0.968 293 T HN 2.250 nan 8.240 nan 0.000 0.530 294 G N 3.394 112.273 108.800 0.131 0.000 2.083 294 G HA2 -0.225 3.727 3.960 -0.015 0.000 0.199 294 G HA3 -0.225 3.727 3.960 -0.015 0.000 0.199 294 G C 0.842 175.809 174.900 0.111 0.000 2.367 294 G CA -0.053 45.113 45.100 0.110 0.000 1.555 294 G HN 0.661 nan 8.290 nan 0.000 0.490 295 I N 2.043 122.676 120.570 0.106 0.000 2.182 295 I HA -0.261 3.900 4.170 -0.015 0.000 0.248 295 I C 2.113 178.361 176.117 0.220 0.000 1.073 295 I CA 2.574 63.928 61.300 0.090 0.000 1.335 295 I CB -1.672 36.367 38.000 0.065 0.000 1.031 295 I HN 0.479 nan 8.210 nan 0.000 0.420 296 N N 0.482 119.338 118.700 0.260 0.000 2.132 296 N HA -0.137 4.595 4.740 -0.015 0.000 0.187 296 N C 1.475 177.100 175.510 0.193 0.000 1.038 296 N CA 0.976 54.188 53.050 0.270 0.000 0.846 296 N CB -0.065 38.560 38.487 0.230 0.000 1.012 296 N HN 0.254 nan 8.380 nan 0.000 0.429 297 D N 0.983 121.473 120.400 0.149 0.000 2.191 297 D HA -0.200 4.431 4.640 -0.015 0.000 0.190 297 D C 1.583 177.951 176.300 0.112 0.000 1.007 297 D CA 1.386 55.456 54.000 0.116 0.000 0.865 297 D CB -0.036 40.822 40.800 0.096 0.000 0.929 297 D HN 0.250 nan 8.370 nan 0.000 0.447 298 K N -0.883 119.585 120.400 0.113 0.000 2.211 298 K HA 0.010 4.321 4.320 -0.015 0.000 0.201 298 K C 1.990 178.669 176.600 0.132 0.000 1.052 298 K CA 1.318 57.664 56.287 0.098 0.000 0.973 298 K CB 0.233 32.775 32.500 0.070 0.000 0.766 298 K HN 0.270 nan 8.250 nan 0.000 0.466 299 T N -1.657 113.006 114.554 0.183 0.000 3.001 299 T HA 0.094 4.436 4.350 -0.015 0.000 0.251 299 T C 0.964 175.839 174.700 0.292 0.000 1.040 299 T CA -0.308 61.936 62.100 0.239 0.000 0.985 299 T CB 0.315 69.349 68.868 0.277 0.000 1.011 299 T HN 0.066 nan 8.240 nan 0.000 0.509 300 L N 0.880 122.257 121.223 0.257 0.000 4.429 300 L HA -0.160 4.171 4.340 -0.015 0.000 0.422 300 L C 0.821 177.791 176.870 0.167 0.000 1.149 300 L CA 1.344 56.329 54.840 0.242 0.000 0.972 300 L CB -1.932 40.349 42.059 0.370 0.000 2.059 300 L HN 1.100 nan 8.230 nan 0.000 0.870 301 G N -1.627 107.298 108.800 0.209 0.000 2.526 301 G HA2 0.257 4.208 3.960 -0.015 0.000 0.250 301 G HA3 0.257 4.208 3.960 -0.015 0.000 0.250 301 G C -0.255 174.628 174.900 -0.030 0.000 1.289 301 G CA -0.270 44.860 45.100 0.051 0.000 0.947 301 G HN 1.576 nan 8.290 nan 0.000 0.517 302 A N 0.335 122.960 122.820 -0.325 0.000 2.394 302 A HA 0.768 5.079 4.320 -0.015 0.000 0.333 302 A C 0.567 177.950 177.584 -0.335 0.000 1.397 302 A CA -0.094 51.766 52.037 -0.294 0.000 0.884 302 A CB 0.286 19.012 19.000 -0.457 0.000 1.147 302 A HN 0.717 nan 8.150 nan 0.000 0.505 303 R N 1.220 121.548 120.500 -0.286 0.000 2.441 303 R HA 0.414 4.745 4.340 -0.015 0.000 0.284 303 R C 1.043 177.182 176.300 -0.268 0.000 1.070 303 R CA 0.396 56.300 56.100 -0.328 0.000 1.047 303 R CB 1.034 31.063 30.300 -0.453 0.000 1.016 303 R HN 0.773 nan 8.270 nan 0.000 0.477 304 G N 0.072 108.717 108.800 -0.260 0.000 2.554 304 G HA2 0.301 4.252 3.960 -0.015 0.000 0.238 304 G HA3 0.301 4.252 3.960 -0.015 0.000 0.238 304 G C 0.940 175.726 174.900 -0.190 0.000 1.259 304 G CA 0.154 45.117 45.100 -0.228 0.000 0.843 304 G HN 0.755 nan 8.290 nan 0.000 0.582 305 G N 0.102 108.792 108.800 -0.183 0.000 2.302 305 G HA2 -0.286 3.665 3.960 -0.015 0.000 0.263 305 G HA3 -0.286 3.665 3.960 -0.015 0.000 0.263 305 G C 0.537 175.373 174.900 -0.105 0.000 0.995 305 G CA 0.906 45.916 45.100 -0.149 0.000 0.622 305 G HN 0.812 nan 8.290 nan 0.000 0.538 306 E N -0.627 119.511 120.200 -0.103 0.000 2.416 306 E HA 0.434 4.775 4.350 -0.015 0.000 0.254 306 E C -0.328 176.258 176.600 -0.024 0.000 1.241 306 E CA 0.088 56.457 56.400 -0.052 0.000 0.969 306 E CB 1.307 30.976 29.700 -0.051 0.000 0.999 306 E HN 0.168 nan 8.360 nan 0.000 0.481 307 V N 2.816 122.744 119.914 0.023 0.000 2.385 307 V HA 0.137 4.248 4.120 -0.015 0.000 0.277 307 V C -0.495 175.653 176.094 0.091 0.000 1.012 307 V CA -0.510 61.821 62.300 0.051 0.000 0.832 307 V CB 0.774 32.628 31.823 0.052 0.000 1.028 307 V HN 0.422 nan 8.190 nan 0.000 0.436 308 I N 5.146 125.796 120.570 0.133 0.000 2.529 308 I HA 0.344 4.505 4.170 -0.015 0.000 0.284 308 I C 0.080 176.296 176.117 0.164 0.000 1.082 308 I CA 0.105 61.522 61.300 0.194 0.000 1.406 308 I CB 1.206 39.415 38.000 0.348 0.000 1.405 308 I HN 0.647 nan 8.210 nan 0.000 0.548 309 M N 7.449 127.125 119.600 0.126 0.000 2.134 309 M HA 0.471 4.942 4.480 -0.015 0.000 0.310 309 M C -1.619 174.724 176.300 0.072 0.000 0.966 309 M CA -0.425 54.934 55.300 0.097 0.000 0.922 309 M CB 1.452 34.095 32.600 0.071 0.000 1.537 309 M HN 0.256 nan 8.290 nan 0.000 0.424 310 V N 3.749 123.715 119.914 0.087 0.000 2.439 310 V HA 0.674 4.785 4.120 -0.015 0.000 0.282 310 V C 0.082 176.190 176.094 0.023 0.000 1.039 310 V CA -0.360 61.968 62.300 0.046 0.000 0.913 310 V CB 1.308 33.203 31.823 0.121 0.000 0.983 310 V HN 0.916 nan 8.190 nan 0.000 0.460 311 T N 2.931 117.467 114.554 -0.029 0.000 2.900 311 T HA 0.798 5.139 4.350 -0.015 0.000 0.303 311 T C -0.702 173.952 174.700 -0.077 0.000 1.142 311 T CA 0.294 62.380 62.100 -0.024 0.000 1.007 311 T CB 1.728 70.590 68.868 -0.009 0.000 1.156 311 T HN 1.285 nan 8.240 nan 0.000 0.490 312 S N 1.355 116.998 115.700 -0.096 0.000 2.683 312 S HA 0.618 5.079 4.470 -0.015 0.000 0.264 312 S C 0.551 175.018 174.600 -0.222 0.000 1.066 312 S CA -0.342 57.784 58.200 -0.123 0.000 0.846 312 S CB 0.168 63.285 63.200 -0.139 0.000 1.114 312 S HN 1.201 nan 8.310 nan 0.000 0.476 313 G N 1.049 109.747 108.800 -0.170 0.000 2.335 313 G HA2 0.245 4.196 3.960 -0.015 0.000 0.285 313 G HA3 0.245 4.196 3.960 -0.015 0.000 0.285 313 G C 1.157 175.822 174.900 -0.392 0.000 1.448 313 G CA 0.407 45.259 45.100 -0.413 0.000 1.070 313 G HN 1.458 nan 8.290 nan 0.000 0.564 314 S N -0.332 115.184 115.700 -0.307 0.000 2.461 314 S HA -0.085 4.376 4.470 -0.015 0.000 0.249 314 S C 1.769 176.183 174.600 -0.309 0.000 1.012 314 S CA 1.297 59.327 58.200 -0.284 0.000 0.982 314 S CB -1.202 61.899 63.200 -0.165 0.000 0.764 314 S HN 1.384 nan 8.310 nan 0.000 0.506 315 G N 2.517 111.152 108.800 -0.274 0.000 2.930 315 G HA2 -0.195 3.756 3.960 -0.015 0.000 0.322 315 G HA3 -0.195 3.756 3.960 -0.015 0.000 0.322 315 G C 0.632 175.391 174.900 -0.234 0.000 0.250 315 G CA 0.721 45.677 45.100 -0.241 0.000 1.215 315 G HN 0.542 nan 8.290 nan 0.000 0.231 316 M N 3.664 123.149 119.600 -0.192 0.000 2.357 316 M HA -0.063 4.408 4.480 -0.015 0.000 0.266 316 M C 2.220 178.439 176.300 -0.136 0.000 1.095 316 M CA 1.712 56.926 55.300 -0.143 0.000 1.156 316 M CB -0.810 31.703 32.600 -0.146 0.000 1.365 316 M HN 0.386 nan 8.290 nan 0.000 0.447 317 V N 1.567 121.363 119.914 -0.196 0.000 2.285 317 V HA -0.396 3.715 4.120 -0.015 0.000 0.260 317 V C 2.802 178.867 176.094 -0.048 0.000 1.089 317 V CA 2.810 65.019 62.300 -0.152 0.000 1.082 317 V CB -1.523 30.199 31.823 -0.169 0.000 0.681 317 V HN 0.623 nan 8.190 nan 0.000 0.452 318 M N -0.183 119.373 119.600 -0.074 0.000 2.067 318 M HA -0.179 4.293 4.480 -0.015 0.000 0.260 318 M C 2.400 178.735 176.300 0.058 0.000 1.069 318 M CA 2.347 57.639 55.300 -0.015 0.000 1.117 318 M CB -0.250 32.309 32.600 -0.069 0.000 1.334 318 M HN 0.447 nan 8.290 nan 0.000 0.407 319 S N -0.464 115.246 115.700 0.016 0.000 2.507 319 S HA -0.094 4.367 4.470 -0.015 0.000 0.235 319 S C 1.526 176.126 174.600 0.000 0.000 0.988 319 S CA 1.452 59.668 58.200 0.027 0.000 0.944 319 S CB -0.188 63.027 63.200 0.025 0.000 0.762 319 S HN 0.559 nan 8.310 nan 0.000 0.526 320 T N 0.458 115.011 114.554 -0.002 0.000 2.901 320 T HA 0.095 4.436 4.350 -0.015 0.000 0.252 320 T C 1.281 175.951 174.700 -0.050 0.000 1.035 320 T CA 0.631 62.708 62.100 -0.038 0.000 1.142 320 T CB -0.418 68.457 68.868 0.013 0.000 0.869 320 T HN 0.486 nan 8.240 nan 0.000 0.442 321 F N 2.222 122.119 119.950 -0.089 0.000 2.063 321 F HA -0.230 4.288 4.527 -0.015 0.000 0.298 321 F C 2.239 177.978 175.800 -0.103 0.000 1.109 321 F CA 1.364 59.314 58.000 -0.083 0.000 1.212 321 F CB -0.567 38.394 39.000 -0.065 0.000 0.973 321 F HN -0.111 nan 8.300 nan 0.000 0.480 322 V N 0.347 120.244 119.914 -0.028 0.000 2.332 322 V HA -0.325 3.787 4.120 -0.015 0.000 0.248 322 V C 2.480 178.440 176.094 -0.223 0.000 1.055 322 V CA 2.345 64.580 62.300 -0.108 0.000 1.038 322 V CB -0.745 31.106 31.823 0.046 0.000 0.651 322 V HN 0.281 nan 8.190 nan 0.000 0.450 323 R N -0.512 119.883 120.500 -0.175 0.000 2.091 323 R HA -0.217 4.114 4.340 -0.015 0.000 0.238 323 R C 2.443 178.552 176.300 -0.320 0.000 1.136 323 R CA 1.872 57.854 56.100 -0.196 0.000 0.959 323 R CB -0.284 29.913 30.300 -0.173 0.000 0.856 323 R HN 0.570 nan 8.270 nan 0.000 0.437 324 Q N -0.469 119.074 119.800 -0.429 0.000 2.050 324 Q HA -0.243 4.088 4.340 -0.015 0.000 0.202 324 Q C 2.052 177.754 176.000 -0.497 0.000 0.980 324 Q CA 1.827 57.310 55.803 -0.533 0.000 0.840 324 Q CB 0.072 28.495 28.738 -0.523 0.000 0.898 324 Q HN 0.227 nan 8.270 nan 0.000 0.424 325 Q N -0.153 119.244 119.800 -0.672 0.000 2.002 325 Q HA -0.176 4.155 4.340 -0.015 0.000 0.204 325 Q C 1.916 177.312 176.000 -1.007 0.000 0.988 325 Q CA 1.969 57.136 55.803 -1.061 0.000 0.843 325 Q CB -0.610 27.388 28.738 -1.234 0.000 0.908 325 Q HN 0.490 nan 8.270 nan 0.000 0.420 326 A N 0.492 122.999 122.820 -0.520 0.000 1.903 326 A HA -0.252 4.059 4.320 -0.015 0.000 0.219 326 A C 2.052 179.702 177.584 0.111 0.000 1.191 326 A CA 1.642 53.642 52.037 -0.061 0.000 0.638 326 A CB -1.032 18.015 19.000 0.078 0.000 0.823 326 A HN 0.451 nan 8.150 nan 0.000 0.451 327 L N -0.621 120.582 121.223 -0.032 0.000 1.944 327 L HA -0.304 4.028 4.340 -0.015 0.000 0.218 327 L C 3.039 179.983 176.870 0.123 0.000 1.075 327 L CA 2.743 57.611 54.840 0.047 0.000 0.767 327 L CB -0.737 41.254 42.059 -0.113 0.000 0.890 327 L HN 0.783 nan 8.230 nan 0.000 0.434 328 Q N -1.077 118.724 119.800 0.001 0.000 2.226 328 Q HA -0.233 4.098 4.340 -0.015 0.000 0.204 328 Q C 1.848 177.947 176.000 0.165 0.000 0.975 328 Q CA 1.735 57.581 55.803 0.072 0.000 0.866 328 Q CB -0.387 28.380 28.738 0.048 0.000 0.915 328 Q HN 0.458 nan 8.270 nan 0.000 0.440 329 W N 0.243 121.551 121.300 0.013 0.000 2.402 329 W HA 0.239 4.891 4.660 -0.015 0.000 0.286 329 W C 1.960 178.420 176.519 -0.099 0.000 1.221 329 W CA 1.037 58.351 57.345 -0.051 0.000 1.257 329 W CB -0.875 28.540 29.460 -0.076 0.000 1.120 329 W HN 0.385 nan 8.180 nan 0.000 0.551 330 G N -1.039 107.829 108.800 0.113 0.000 3.233 330 G HA2 0.124 4.076 3.960 -0.015 0.000 0.227 330 G HA3 0.124 4.076 3.960 -0.015 0.000 0.227 330 G C 0.979 175.832 174.900 -0.079 0.000 1.175 330 G CA 1.255 46.190 45.100 -0.274 0.000 0.781 330 G HN 0.263 nan 8.290 nan 0.000 0.542 331 T N -4.054 110.546 114.554 0.075 0.000 3.550 331 T HA 0.393 4.734 4.350 -0.015 0.000 0.261 331 T C 2.402 177.145 174.700 0.072 0.000 0.990 331 T CA 1.222 63.369 62.100 0.079 0.000 1.142 331 T CB -0.256 68.668 68.868 0.094 0.000 1.173 331 T HN 0.145 nan 8.240 nan 0.000 0.405 332 A N 3.122 126.001 122.820 0.098 0.000 1.841 332 A HA 0.250 4.561 4.320 -0.015 0.000 0.216 332 A C 1.411 179.033 177.584 0.064 0.000 1.199 332 A CA 1.119 53.207 52.037 0.084 0.000 0.621 332 A CB -0.851 18.209 19.000 0.101 0.000 0.835 332 A HN 0.546 nan 8.150 nan 0.000 0.445 333 M N -0.899 118.751 119.600 0.084 0.000 2.228 333 M HA 0.272 4.743 4.480 -0.015 0.000 0.326 333 M C 1.540 177.846 176.300 0.009 0.000 1.122 333 M CA 0.274 55.600 55.300 0.044 0.000 1.161 333 M CB -0.501 32.131 32.600 0.054 0.000 1.437 333 M HN 0.268 nan 8.290 nan 0.000 0.465 334 G N 1.309 110.094 108.800 -0.026 0.000 2.484 334 G HA2 -0.074 3.878 3.960 -0.015 0.000 0.218 334 G HA3 -0.074 3.878 3.960 -0.015 0.000 0.218 334 G C 0.675 175.533 174.900 -0.069 0.000 1.130 334 G CA 0.073 45.149 45.100 -0.041 0.000 0.784 334 G HN 0.548 nan 8.290 nan 0.000 0.543 335 K N 0.971 121.322 120.400 -0.082 0.000 2.485 335 K HA 0.079 4.390 4.320 -0.015 0.000 0.277 335 K C -0.081 176.436 176.600 -0.138 0.000 0.990 335 K CA 0.166 56.384 56.287 -0.115 0.000 0.994 335 K CB 0.909 33.315 32.500 -0.156 0.000 0.906 335 K HN 0.084 nan 8.250 nan 0.000 0.488 336 K N 2.004 122.329 120.400 -0.125 0.000 2.316 336 K HA 0.160 4.471 4.320 -0.015 0.000 0.289 336 K C -0.560 175.985 176.600 -0.092 0.000 1.070 336 K CA -0.346 55.873 56.287 -0.113 0.000 0.928 336 K CB 0.822 33.284 32.500 -0.063 0.000 1.039 336 K HN 0.229 nan 8.250 nan 0.000 0.480 337 V N 2.488 122.314 119.914 -0.147 0.000 2.481 337 V HA 0.453 4.564 4.120 -0.015 0.000 0.286 337 V C 0.549 176.728 176.094 0.142 0.000 1.042 337 V CA -0.739 61.569 62.300 0.014 0.000 0.928 337 V CB 1.683 33.536 31.823 0.050 0.000 0.986 337 V HN 0.898 nan 8.190 nan 0.000 0.462 338 G N 4.445 113.344 108.800 0.166 0.000 2.544 338 G HA2 0.701 4.652 3.960 -0.015 0.000 0.313 338 G HA3 0.701 4.652 3.960 -0.015 0.000 0.313 338 G C -1.236 173.790 174.900 0.210 0.000 1.316 338 G CA -0.543 44.679 45.100 0.204 0.000 0.944 338 G HN 0.584 nan 8.290 nan 0.000 0.489 339 L N 1.910 123.267 121.223 0.223 0.000 2.349 339 L HA 0.650 4.981 4.340 -0.015 0.000 0.278 339 L C 0.280 177.259 176.870 0.182 0.000 0.996 339 L CA -1.006 53.949 54.840 0.192 0.000 0.825 339 L CB 2.334 44.507 42.059 0.190 0.000 1.243 339 L HN 0.606 nan 8.230 nan 0.000 0.412 340 A N 4.316 127.210 122.820 0.124 0.000 2.654 340 A HA 0.596 4.907 4.320 -0.015 0.000 0.345 340 A C -0.270 177.321 177.584 0.011 0.000 1.368 340 A CA -0.450 51.611 52.037 0.040 0.000 0.895 340 A CB 0.240 19.171 19.000 -0.115 0.000 1.143 340 A HN 0.620 nan 8.150 nan 0.000 0.490 341 M N 3.390 123.027 119.600 0.060 0.000 2.923 341 M HA 0.266 4.737 4.480 -0.015 0.000 0.311 341 M C 0.861 177.179 176.300 0.031 0.000 1.376 341 M CA -0.712 54.619 55.300 0.052 0.000 1.468 341 M CB -0.339 32.306 32.600 0.074 0.000 1.151 341 M HN 0.665 nan 8.290 nan 0.000 0.517 342 L N 0.088 121.295 121.223 -0.027 0.000 2.265 342 L HA -0.160 4.172 4.340 -0.015 0.000 0.215 342 L C 1.884 178.746 176.870 -0.013 0.000 1.117 342 L CA 0.705 55.514 54.840 -0.052 0.000 0.782 342 L CB -0.450 41.531 42.059 -0.129 0.000 0.914 342 L HN 0.536 nan 8.230 nan 0.000 0.441 343 E N 0.824 121.030 120.200 0.009 0.000 2.031 343 E HA -0.112 4.229 4.350 -0.015 0.000 0.193 343 E C 0.882 177.500 176.600 0.031 0.000 0.994 343 E CA 0.908 57.323 56.400 0.026 0.000 0.800 343 E CB 0.096 29.842 29.700 0.076 0.000 0.752 343 E HN 0.669 nan 8.360 nan 0.000 0.447 344 E N -0.143 120.085 120.200 0.045 0.000 2.316 344 E HA 0.387 4.728 4.350 -0.015 0.000 0.258 344 E C -0.148 176.489 176.600 0.062 0.000 0.952 344 E CA -0.686 55.743 56.400 0.048 0.000 0.818 344 E CB 1.308 31.038 29.700 0.051 0.000 1.260 344 E HN -0.062 nan 8.360 nan 0.000 0.416 345 S N -0.194 115.542 115.700 0.060 0.000 2.608 345 S HA 0.004 4.465 4.470 -0.015 0.000 0.261 345 S C 0.928 175.577 174.600 0.081 0.000 1.314 345 S CA -0.167 58.075 58.200 0.070 0.000 0.992 345 S CB 1.374 64.609 63.200 0.059 0.000 0.935 345 S HN 0.531 nan 8.310 nan 0.000 0.564 346 V N 1.440 121.404 119.914 0.084 0.000 2.649 346 V HA -0.036 4.075 4.120 -0.015 0.000 0.248 346 V C 2.461 178.599 176.094 0.075 0.000 1.054 346 V CA 1.847 64.196 62.300 0.083 0.000 1.073 346 V CB -0.998 30.872 31.823 0.077 0.000 0.699 346 V HN 0.941 nan 8.190 nan 0.000 0.463 347 E N -0.130 120.116 120.200 0.077 0.000 2.047 347 E HA -0.280 4.061 4.350 -0.015 0.000 0.191 347 E C 1.944 178.607 176.600 0.104 0.000 0.987 347 E CA 1.634 58.091 56.400 0.094 0.000 0.799 347 E CB -0.512 29.237 29.700 0.080 0.000 0.752 347 E HN 0.728 nan 8.360 nan 0.000 0.449 348 E N 0.642 120.892 120.200 0.084 0.000 2.033 348 E HA -0.201 4.140 4.350 -0.015 0.000 0.199 348 E C 2.351 179.001 176.600 0.084 0.000 1.011 348 E CA 2.285 58.733 56.400 0.079 0.000 0.815 348 E CB -0.317 29.420 29.700 0.062 0.000 0.755 348 E HN 0.466 nan 8.360 nan 0.000 0.451 349 T N -0.295 114.305 114.554 0.077 0.000 2.746 349 T HA -0.128 4.213 4.350 -0.015 0.000 0.267 349 T C 2.032 176.782 174.700 0.082 0.000 1.039 349 T CA 1.513 63.654 62.100 0.067 0.000 1.142 349 T CB -0.241 68.667 68.868 0.066 0.000 0.866 349 T HN 0.182 nan 8.240 nan 0.000 0.444 350 A N 1.804 124.690 122.820 0.111 0.000 1.908 350 A HA -0.140 4.171 4.320 -0.015 0.000 0.218 350 A C 2.250 179.977 177.584 0.239 0.000 1.181 350 A CA 1.975 54.127 52.037 0.192 0.000 0.627 350 A CB -0.781 18.314 19.000 0.158 0.000 0.818 350 A HN 0.804 nan 8.150 nan 0.000 0.445 351 E N -0.154 120.168 120.200 0.203 0.000 2.031 351 E HA -0.196 4.145 4.350 -0.015 0.000 0.193 351 E C 1.531 178.204 176.600 0.122 0.000 0.994 351 E CA 1.085 57.607 56.400 0.202 0.000 0.800 351 E CB -0.351 29.456 29.700 0.178 0.000 0.752 351 E HN 0.520 nan 8.360 nan 0.000 0.447 352 D N 1.003 121.449 120.400 0.076 0.000 2.158 352 D HA -0.165 4.466 4.640 -0.015 0.000 0.197 352 D C 2.099 178.376 176.300 -0.038 0.000 0.995 352 D CA 0.863 54.876 54.000 0.021 0.000 0.846 352 D CB -0.122 40.684 40.800 0.009 0.000 0.941 352 D HN 0.143 nan 8.370 nan 0.000 0.456 353 L N 0.438 121.630 121.223 -0.052 0.000 1.961 353 L HA -0.177 4.154 4.340 -0.015 0.000 0.210 353 L C 2.672 179.432 176.870 -0.184 0.000 1.072 353 L CA 0.819 55.555 54.840 -0.175 0.000 0.749 353 L CB -0.464 41.452 42.059 -0.239 0.000 0.889 353 L HN 0.011 nan 8.230 nan 0.000 0.432 354 I N -0.035 120.444 120.570 -0.152 0.000 2.113 354 I HA -0.355 3.806 4.170 -0.015 0.000 0.242 354 I C 2.560 178.652 176.117 -0.042 0.000 1.057 354 I CA 1.858 63.094 61.300 -0.107 0.000 1.314 354 I CB -0.905 37.155 38.000 0.100 0.000 1.022 354 I HN 0.382 nan 8.210 nan 0.000 0.408 355 G N 0.434 109.253 108.800 0.031 0.000 2.421 355 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.216 355 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.216 355 G C 1.568 176.453 174.900 -0.026 0.000 1.171 355 G CA 0.534 45.650 45.100 0.026 0.000 0.775 355 G HN 0.232 nan 8.290 nan 0.000 0.543 356 L N 0.399 121.594 121.223 -0.047 0.000 2.079 356 L HA -0.091 4.240 4.340 -0.015 0.000 0.210 356 L C 2.347 179.298 176.870 0.135 0.000 1.081 356 L CA 2.144 56.932 54.840 -0.087 0.000 0.752 356 L CB -0.968 40.904 42.059 -0.312 0.000 0.896 356 L HN 0.506 nan 8.230 nan 0.000 0.433 357 H N -1.284 117.732 119.070 -0.091 0.000 2.462 357 H HA -0.030 4.518 4.556 -0.015 0.000 0.292 357 H C 0.838 176.077 175.328 -0.148 0.000 1.049 357 H CA 1.247 57.250 56.048 -0.074 0.000 1.334 357 H CB 0.422 30.034 29.762 -0.249 0.000 1.404 357 H HN 0.400 nan 8.280 nan 0.000 0.544 358 N N 0.508 119.005 118.700 -0.337 0.000 2.235 358 N HA 0.023 4.754 4.740 -0.015 0.000 0.209 358 N C -0.342 174.977 175.510 -0.317 0.000 1.122 358 N CA -0.185 52.505 53.050 -0.601 0.000 0.845 358 N CB 0.407 38.141 38.487 -1.255 0.000 1.004 358 N HN 0.109 nan 8.380 nan 0.000 0.499 359 R N -0.637 119.832 120.500 -0.051 0.000 3.416 359 R HA -0.126 4.205 4.340 -0.015 0.000 0.263 359 R C -0.846 175.459 176.300 0.008 0.000 1.053 359 R CA 0.535 56.663 56.100 0.048 0.000 0.705 359 R CB -3.096 27.116 30.300 -0.147 0.000 1.124 359 R HN 0.216 nan 8.270 nan 0.000 0.444 360 V N -3.042 116.883 119.914 0.019 0.000 2.808 360 V HA 0.593 4.704 4.120 -0.015 0.000 0.308 360 V C 0.476 176.613 176.094 0.072 0.000 1.099 360 V CA -1.317 61.011 62.300 0.046 0.000 0.920 360 V CB 2.738 34.606 31.823 0.076 0.000 1.014 360 V HN 0.135 nan 8.190 nan 0.000 0.425 361 R N 3.631 124.176 120.500 0.075 0.000 3.268 361 R HA 0.205 4.536 4.340 -0.015 0.000 0.217 361 R C 0.701 177.059 176.300 0.096 0.000 1.568 361 R CA -0.370 55.776 56.100 0.076 0.000 1.322 361 R CB 0.281 30.622 30.300 0.068 0.000 1.280 361 R HN 0.841 nan 8.270 nan 0.000 0.667 362 L N 3.448 124.741 121.223 0.117 0.000 1.970 362 L HA -0.209 4.122 4.340 -0.015 0.000 0.212 362 L C 2.230 179.172 176.870 0.121 0.000 1.071 362 L CA 1.921 56.855 54.840 0.156 0.000 0.751 362 L CB -0.238 41.950 42.059 0.214 0.000 0.889 362 L HN 0.405 nan 8.230 nan 0.000 0.432 363 R N -0.874 119.686 120.500 0.101 0.000 2.115 363 R HA -0.129 4.202 4.340 -0.015 0.000 0.230 363 R C 1.627 177.967 176.300 0.067 0.000 1.111 363 R CA 1.097 57.246 56.100 0.082 0.000 0.976 363 R CB -0.813 29.530 30.300 0.072 0.000 0.870 363 R HN 0.420 nan 8.270 nan 0.000 0.445 364 Q N 1.408 121.248 119.800 0.067 0.000 2.408 364 Q HA 0.073 4.404 4.340 -0.015 0.000 0.214 364 Q C -0.186 175.847 176.000 0.056 0.000 0.957 364 Q CA 0.310 56.148 55.803 0.059 0.000 0.965 364 Q CB 0.455 29.231 28.738 0.063 0.000 0.991 364 Q HN 0.151 nan 8.270 nan 0.000 0.505 365 S N -0.458 115.277 115.700 0.058 0.000 2.446 365 S HA 0.107 4.568 4.470 -0.015 0.000 0.230 365 S C 0.000 174.628 174.600 0.047 0.000 1.051 365 S CA -0.679 57.554 58.200 0.054 0.000 1.113 365 S CB 0.598 63.836 63.200 0.065 0.000 1.184 365 S HN 0.221 nan 8.310 nan 0.000 0.435 366 D N 3.842 124.262 120.400 0.034 0.000 2.177 366 D HA -0.217 4.415 4.640 -0.015 0.000 0.189 366 D C 2.067 178.379 176.300 0.021 0.000 1.002 366 D CA 2.948 56.961 54.000 0.023 0.000 0.845 366 D CB -0.344 40.467 40.800 0.017 0.000 0.960 366 D HN 0.662 nan 8.370 nan 0.000 0.447 367 S N 0.008 115.722 115.700 0.023 0.000 2.365 367 S HA -0.208 4.253 4.470 -0.015 0.000 0.225 367 S C 2.380 176.994 174.600 0.022 0.000 1.039 367 S CA 1.407 59.619 58.200 0.019 0.000 1.033 367 S CB -0.937 62.276 63.200 0.022 0.000 0.887 367 S HN 0.450 nan 8.310 nan 0.000 0.447 368 L N 0.766 122.013 121.223 0.041 0.000 2.109 368 L HA -0.035 4.296 4.340 -0.015 0.000 0.207 368 L C 2.577 179.471 176.870 0.040 0.000 1.086 368 L CA 1.645 56.518 54.840 0.055 0.000 0.760 368 L CB -0.521 41.599 42.059 0.102 0.000 0.910 368 L HN 0.331 nan 8.230 nan 0.000 0.437 369 K N -0.205 120.221 120.400 0.043 0.000 2.000 369 K HA -0.264 4.047 4.320 -0.015 0.000 0.218 369 K C 2.259 178.848 176.600 -0.020 0.000 1.053 369 K CA 2.031 58.333 56.287 0.024 0.000 0.946 369 K CB -0.375 32.136 32.500 0.018 0.000 0.723 369 K HN 0.171 nan 8.250 nan 0.000 0.446 370 R N 1.495 121.982 120.500 -0.022 0.000 2.097 370 R HA -0.229 4.103 4.340 -0.015 0.000 0.236 370 R C 1.780 178.056 176.300 -0.041 0.000 1.135 370 R CA 1.945 58.023 56.100 -0.036 0.000 0.934 370 R CB -0.813 29.474 30.300 -0.022 0.000 0.846 370 R HN 0.215 nan 8.270 nan 0.000 0.431 371 E N 1.202 121.384 120.200 -0.030 0.000 2.082 371 E HA -0.231 4.110 4.350 -0.015 0.000 0.215 371 E C 2.054 178.611 176.600 -0.073 0.000 1.048 371 E CA 2.222 58.599 56.400 -0.038 0.000 0.869 371 E CB -0.549 29.139 29.700 -0.020 0.000 0.773 371 E HN 0.710 nan 8.360 nan 0.000 0.466 372 I N -1.922 118.586 120.570 -0.104 0.000 2.928 372 I HA -0.111 4.050 4.170 -0.015 0.000 0.266 372 I C 1.971 178.033 176.117 -0.091 0.000 1.234 372 I CA 0.488 61.677 61.300 -0.185 0.000 1.483 372 I CB -0.139 37.635 38.000 -0.377 0.000 1.097 372 I HN -0.046 nan 8.210 nan 0.000 0.455 373 I N 2.133 122.657 120.570 -0.077 0.000 2.252 373 I HA -0.177 3.984 4.170 -0.015 0.000 0.245 373 I C 2.470 178.551 176.117 -0.060 0.000 1.102 373 I CA 1.626 62.871 61.300 -0.093 0.000 1.385 373 I CB -0.907 37.007 38.000 -0.143 0.000 1.064 373 I HN 0.407 nan 8.210 nan 0.000 0.414 374 E N 1.187 121.352 120.200 -0.058 0.000 2.076 374 E HA -0.156 4.185 4.350 -0.015 0.000 0.190 374 E C 1.339 177.915 176.600 -0.040 0.000 0.979 374 E CA 0.976 57.349 56.400 -0.044 0.000 0.807 374 E CB -0.276 29.400 29.700 -0.039 0.000 0.761 374 E HN 0.513 nan 8.360 nan 0.000 0.454 375 N N 0.422 119.089 118.700 -0.054 0.000 2.501 375 N HA -0.010 4.721 4.740 -0.015 0.000 0.195 375 N C 1.132 176.605 175.510 -0.063 0.000 1.213 375 N CA 0.930 53.947 53.050 -0.055 0.000 0.864 375 N CB 0.283 38.733 38.487 -0.062 0.000 0.999 375 N HN 0.248 nan 8.380 nan 0.000 0.454 376 G N 0.630 109.400 108.800 -0.050 0.000 2.220 376 G HA2 -0.420 3.532 3.960 -0.015 0.000 0.269 376 G HA3 -0.420 3.532 3.960 -0.015 0.000 0.269 376 G C 1.064 175.911 174.900 -0.087 0.000 0.977 376 G CA 0.736 45.815 45.100 -0.035 0.000 0.634 376 G HN 0.491 nan 8.290 nan 0.000 0.539 377 K N -0.757 119.522 120.400 -0.202 0.000 2.147 377 K HA -0.002 4.309 4.320 -0.015 0.000 0.205 377 K C 2.077 178.336 176.600 -0.569 0.000 1.049 377 K CA 1.379 57.391 56.287 -0.460 0.000 0.936 377 K CB -0.205 31.891 32.500 -0.674 0.000 0.722 377 K HN 0.495 nan 8.250 nan 0.000 0.446 378 F N 3.007 122.708 119.950 -0.415 0.000 2.026 378 F HA -0.242 4.276 4.527 -0.015 0.000 0.296 378 F C 1.778 177.583 175.800 0.008 0.000 1.133 378 F CA 1.708 59.588 58.000 -0.199 0.000 1.188 378 F CB -0.316 38.623 39.000 -0.103 0.000 0.968 378 F HN 0.002 nan 8.300 nan 0.000 0.476 379 D N -0.154 120.214 120.400 -0.052 0.000 2.265 379 D HA -0.219 4.412 4.640 -0.015 0.000 0.208 379 D C 2.093 178.361 176.300 -0.054 0.000 0.977 379 D CA 1.261 55.198 54.000 -0.105 0.000 0.871 379 D CB -0.280 40.556 40.800 0.060 0.000 0.925 379 D HN 0.565 nan 8.370 nan 0.000 0.485 380 Q N -0.619 119.154 119.800 -0.045 0.000 2.089 380 Q HA -0.113 4.218 4.340 -0.015 0.000 0.195 380 Q C 1.939 178.044 176.000 0.175 0.000 0.963 380 Q CA 0.704 56.536 55.803 0.049 0.000 0.834 380 Q CB 0.072 28.823 28.738 0.022 0.000 0.906 380 Q HN 0.200 nan 8.270 nan 0.000 0.452 381 W N 0.053 121.325 121.300 -0.047 0.000 2.388 381 W HA -0.117 4.534 4.660 -0.015 0.000 0.294 381 W C 2.014 178.461 176.519 -0.120 0.000 1.212 381 W CA 0.360 57.670 57.345 -0.058 0.000 1.271 381 W CB -1.089 28.343 29.460 -0.047 0.000 1.126 381 W HN 0.247 nan 8.180 nan 0.000 0.535 382 F N 1.745 121.620 119.950 -0.125 0.000 2.075 382 F HA -0.250 4.268 4.527 -0.015 0.000 0.297 382 F C 2.113 177.880 175.800 -0.055 0.000 1.113 382 F CA 2.260 60.131 58.000 -0.215 0.000 1.218 382 F CB -0.417 38.255 39.000 -0.547 0.000 0.984 382 F HN -0.312 nan 8.300 nan 0.000 0.472 383 D N 0.522 121.117 120.400 0.326 0.000 2.106 383 D HA -0.215 4.417 4.640 -0.015 0.000 0.191 383 D C 2.209 178.552 176.300 0.071 0.000 0.997 383 D CA 1.493 55.630 54.000 0.229 0.000 0.834 383 D CB -0.605 40.301 40.800 0.178 0.000 0.956 383 D HN 0.332 nan 8.370 nan 0.000 0.448 384 E N 0.258 120.499 120.200 0.067 0.000 2.086 384 E HA -0.203 4.138 4.350 -0.015 0.000 0.205 384 E C 2.231 178.796 176.600 -0.059 0.000 1.027 384 E CA 0.779 57.206 56.400 0.045 0.000 0.830 384 E CB -0.431 29.335 29.700 0.110 0.000 0.751 384 E HN 0.261 nan 8.360 nan 0.000 0.456 385 L N -0.749 120.326 121.223 -0.246 0.000 2.049 385 L HA -0.040 4.291 4.340 -0.015 0.000 0.203 385 L C 2.174 178.807 176.870 -0.395 0.000 1.074 385 L CA 1.621 56.126 54.840 -0.558 0.000 0.749 385 L CB -0.558 40.895 42.059 -1.009 0.000 0.907 385 L HN -0.048 nan 8.230 nan 0.000 0.439 386 F N 0.417 120.177 119.950 -0.318 0.000 2.473 386 F HA 0.303 4.821 4.527 -0.015 0.000 0.294 386 F C 2.233 177.967 175.800 -0.110 0.000 1.103 386 F CA 0.341 58.172 58.000 -0.281 0.000 1.442 386 F CB -1.168 37.412 39.000 -0.699 0.000 1.097 386 F HN 0.187 nan 8.300 nan 0.000 0.547 387 G N -0.035 108.828 108.800 0.105 0.000 3.352 387 G HA2 -0.100 3.852 3.960 -0.015 0.000 0.236 387 G HA3 -0.100 3.852 3.960 -0.015 0.000 0.236 387 G C 0.673 175.629 174.900 0.093 0.000 1.324 387 G CA 0.005 45.178 45.100 0.122 0.000 1.404 387 G HN 0.340 nan 8.290 nan 0.000 0.542 388 N N 0.450 119.205 118.700 0.092 0.000 2.377 388 N HA 0.037 4.768 4.740 -0.015 0.000 0.259 388 N C -0.292 175.256 175.510 0.065 0.000 1.332 388 N CA -0.314 52.776 53.050 0.067 0.000 0.877 388 N CB 0.530 39.047 38.487 0.050 0.000 1.299 388 N HN 0.126 nan 8.380 nan 0.000 0.501 389 D N 0.649 121.092 120.400 0.072 0.000 2.730 389 D HA -0.199 4.433 4.640 -0.015 0.000 0.227 389 D C 0.925 177.298 176.300 0.121 0.000 1.196 389 D CA 1.172 55.213 54.000 0.069 0.000 0.620 389 D CB -0.608 40.271 40.800 0.132 0.000 1.012 389 D HN 0.356 nan 8.370 nan 0.000 0.411 390 T N -1.897 112.658 114.554 0.003 0.000 2.999 390 T HA 0.219 4.560 4.350 -0.015 0.000 0.247 390 T C 0.518 175.055 174.700 -0.271 0.000 1.012 390 T CA -0.106 61.938 62.100 -0.093 0.000 1.048 390 T CB 0.013 68.759 68.868 -0.204 0.000 1.020 390 T HN 0.108 nan 8.240 nan 0.000 0.478 391 F N 2.697 122.593 119.950 -0.089 0.000 2.399 391 F HA 0.584 5.102 4.527 -0.015 0.000 0.334 391 F C 0.572 176.057 175.800 -0.525 0.000 1.097 391 F CA -0.691 57.251 58.000 -0.096 0.000 1.076 391 F CB 0.957 39.981 39.000 0.040 0.000 1.162 391 F HN 0.184 nan 8.300 nan 0.000 0.495 392 H N 3.543 122.714 119.070 0.168 0.000 3.026 392 H HA 0.465 5.012 4.556 -0.015 0.000 0.352 392 H C -1.512 173.891 175.328 0.125 0.000 1.090 392 H CA -0.840 55.267 56.048 0.099 0.000 1.268 392 H CB 2.014 31.824 29.762 0.079 0.000 1.816 392 H HN 0.402 nan 8.280 nan 0.000 0.518 393 L N 2.370 123.712 121.223 0.198 0.000 2.341 393 L HA 0.219 4.550 4.340 -0.015 0.000 0.278 393 L C -0.283 176.714 176.870 0.213 0.000 1.005 393 L CA -0.975 53.980 54.840 0.192 0.000 0.818 393 L CB 1.027 43.163 42.059 0.130 0.000 1.259 393 L HN 0.471 nan 8.230 nan 0.000 0.418 394 Y N 2.511 122.875 120.300 0.106 0.000 2.650 394 Y HA 0.249 4.790 4.550 -0.015 0.000 0.331 394 Y C -0.148 175.792 175.900 0.066 0.000 1.165 394 Y CA -0.519 57.630 58.100 0.082 0.000 1.473 394 Y CB 0.333 38.836 38.460 0.072 0.000 1.224 394 Y HN 0.721 nan 8.280 nan 0.000 0.533 395 D N 4.031 124.400 120.400 -0.052 0.000 2.308 395 D HA 0.317 4.949 4.640 -0.015 0.000 0.242 395 D C -0.428 175.840 176.300 -0.053 0.000 1.059 395 D CA -0.458 53.575 54.000 0.054 0.000 0.830 395 D CB 1.986 42.795 40.800 0.015 0.000 1.161 395 D HN 0.501 nan 8.370 nan 0.000 0.494 396 S N 3.355 119.191 115.700 0.227 0.000 3.530 396 S HA 0.547 5.008 4.470 -0.015 0.000 0.180 396 S C -0.144 174.612 174.600 0.261 0.000 0.889 396 S CA -0.252 58.136 58.200 0.314 0.000 1.478 396 S CB -0.408 63.097 63.200 0.508 0.000 0.612 396 S HN 0.570 nan 8.310 nan 0.000 0.615 402 T N -0.526 114.023 114.554 -0.008 0.000 2.770 402 T HA -0.064 4.278 4.350 -0.015 0.000 0.258 402 T C 1.011 175.698 174.700 -0.022 0.000 1.039 402 T CA 2.095 64.183 62.100 -0.019 0.000 1.143 402 T CB -0.364 68.494 68.868 -0.017 0.000 0.866 402 T HN 0.413 nan 8.240 nan 0.000 0.428 403 D N 0.971 121.362 120.400 -0.016 0.000 2.092 403 D HA -0.116 4.515 4.640 -0.015 0.000 0.193 403 D C 2.327 178.616 176.300 -0.019 0.000 0.994 403 D CA 1.093 55.081 54.000 -0.020 0.000 0.828 403 D CB -0.458 40.334 40.800 -0.013 0.000 0.963 403 D HN 0.435 nan 8.370 nan 0.000 0.450 404 R N 0.629 121.127 120.500 -0.003 0.000 2.103 404 R HA -0.195 4.136 4.340 -0.015 0.000 0.242 404 R C 2.403 178.728 176.300 0.042 0.000 1.142 404 R CA 1.222 57.330 56.100 0.014 0.000 0.960 404 R CB -0.610 29.705 30.300 0.025 0.000 0.858 404 R HN 0.196 nan 8.270 nan 0.000 0.439 405 L N 0.741 121.986 121.223 0.038 0.000 1.988 405 L HA -0.163 4.169 4.340 -0.015 0.000 0.207 405 L C 2.288 179.146 176.870 -0.021 0.000 1.071 405 L CA 1.447 56.313 54.840 0.045 0.000 0.744 405 L CB -0.715 41.309 42.059 -0.059 0.000 0.893 405 L HN 0.221 nan 8.230 nan 0.000 0.433 406 L N 0.149 121.320 121.223 -0.086 0.000 2.103 406 L HA -0.289 4.042 4.340 -0.015 0.000 0.215 406 L C 2.681 179.408 176.870 -0.238 0.000 1.080 406 L CA 2.248 56.973 54.840 -0.191 0.000 0.764 406 L CB -1.839 40.130 42.059 -0.149 0.000 0.890 406 L HN 0.533 nan 8.230 nan 0.000 0.435 407 A N -0.889 121.864 122.820 -0.113 0.000 1.873 407 A HA -0.188 4.123 4.320 -0.015 0.000 0.215 407 A C 2.194 179.761 177.584 -0.029 0.000 1.186 407 A CA 1.376 53.367 52.037 -0.077 0.000 0.616 407 A CB -0.284 18.695 19.000 -0.035 0.000 0.823 407 A HN 0.319 nan 8.150 nan 0.000 0.442 408 K N -0.172 120.244 120.400 0.027 0.000 2.057 408 K HA -0.074 4.238 4.320 -0.015 0.000 0.207 408 K C 1.851 178.532 176.600 0.135 0.000 1.049 408 K CA 1.149 57.502 56.287 0.109 0.000 0.931 408 K CB -0.887 31.744 32.500 0.218 0.000 0.714 408 K HN 0.458 nan 8.250 nan 0.000 0.440 409 L N 1.008 122.248 121.223 0.028 0.000 2.079 409 L HA -0.187 4.144 4.340 -0.015 0.000 0.210 409 L C 2.523 179.351 176.870 -0.071 0.000 1.081 409 L CA 1.524 56.352 54.840 -0.021 0.000 0.752 409 L CB -0.556 41.389 42.059 -0.189 0.000 0.896 409 L HN 0.156 nan 8.230 nan 0.000 0.433 410 A N -0.957 121.671 122.820 -0.319 0.000 1.877 410 A HA -0.299 4.012 4.320 -0.015 0.000 0.216 410 A C 2.230 179.897 177.584 0.138 0.000 1.186 410 A CA 1.723 53.673 52.037 -0.145 0.000 0.620 410 A CB -1.048 17.832 19.000 -0.198 0.000 0.822 410 A HN 0.529 nan 8.150 nan 0.000 0.443 411 Y N 0.411 120.716 120.300 0.008 0.000 2.333 411 Y HA -0.186 4.355 4.550 -0.015 0.000 0.290 411 Y C 2.160 178.078 175.900 0.030 0.000 1.144 411 Y CA 1.747 59.859 58.100 0.020 0.000 1.228 411 Y CB -0.313 38.145 38.460 -0.003 0.000 0.985 411 Y HN 0.283 nan 8.280 nan 0.000 0.542 412 M N -0.395 119.246 119.600 0.068 0.000 2.059 412 M HA -0.195 4.277 4.480 -0.015 0.000 0.259 412 M C 2.335 178.571 176.300 -0.106 0.000 1.072 412 M CA 1.947 57.230 55.300 -0.028 0.000 1.117 412 M CB -0.529 32.149 32.600 0.130 0.000 1.320 412 M HN 0.131 nan 8.290 nan 0.000 0.408 413 R N 0.634 121.173 120.500 0.065 0.000 2.080 413 R HA -0.073 4.259 4.340 -0.015 0.000 0.236 413 R C 2.071 178.334 176.300 -0.062 0.000 1.137 413 R CA 2.447 58.571 56.100 0.041 0.000 0.943 413 R CB -1.000 29.423 30.300 0.206 0.000 0.846 413 R HN 0.229 nan 8.270 nan 0.000 0.431 414 S N -1.117 114.550 115.700 -0.055 0.000 2.421 414 S HA 0.168 4.629 4.470 -0.015 0.000 0.224 414 S C 1.519 176.000 174.600 -0.198 0.000 1.035 414 S CA 0.758 58.911 58.200 -0.079 0.000 0.953 414 S CB -0.034 63.170 63.200 0.006 0.000 0.810 414 S HN 0.642 nan 8.310 nan 0.000 0.497 415 G N 1.801 110.334 108.800 -0.446 0.000 2.572 415 G HA2 0.027 3.978 3.960 -0.015 0.000 0.214 415 G HA3 0.027 3.978 3.960 -0.015 0.000 0.214 415 G C 0.981 175.584 174.900 -0.495 0.000 1.246 415 G CA 0.296 45.025 45.100 -0.619 0.000 0.835 415 G HN 0.426 nan 8.290 nan 0.000 0.551 416 L N 1.527 122.372 121.223 -0.630 0.000 2.622 416 L HA 0.345 4.676 4.340 -0.015 0.000 0.233 416 L C 1.743 178.425 176.870 -0.312 0.000 1.156 416 L CA 0.468 55.058 54.840 -0.416 0.000 0.866 416 L CB -0.981 40.777 42.059 -0.501 0.000 0.980 416 L HN 0.283 nan 8.230 nan 0.000 0.448 417 G N 0.599 109.243 108.800 -0.259 0.000 2.395 417 G HA2 -0.287 3.665 3.960 -0.015 0.000 0.292 417 G HA3 -0.287 3.665 3.960 -0.015 0.000 0.292 417 G C 0.289 175.095 174.900 -0.156 0.000 0.953 417 G CA 0.261 45.256 45.100 -0.176 0.000 1.207 417 G HN 0.541 nan 8.290 nan 0.000 0.503 418 C N -0.680 118.532 119.300 -0.147 0.000 2.422 418 C HA 0.754 5.205 4.460 -0.015 0.000 0.364 418 C C 1.121 176.047 174.990 -0.106 0.000 1.251 418 C CA -0.192 58.761 59.018 -0.109 0.000 2.441 418 C CB 1.647 29.350 27.740 -0.062 0.000 2.393 418 C HN 0.572 nan 8.230 nan 0.000 0.606 419 D N -0.587 119.742 120.400 -0.118 0.000 2.449 419 D HA 0.209 4.840 4.640 -0.015 0.000 0.210 419 D C 0.033 176.231 176.300 -0.171 0.000 1.094 419 D CA 0.077 53.982 54.000 -0.158 0.000 0.846 419 D CB -0.045 40.644 40.800 -0.185 0.000 1.003 419 D HN 0.364 nan 8.370 nan 0.000 0.504 420 V N 1.613 121.460 119.914 -0.111 0.000 2.604 420 V HA 0.378 4.489 4.120 -0.015 0.000 0.305 420 V C -0.715 175.411 176.094 0.054 0.000 1.043 420 V CA -0.832 61.437 62.300 -0.052 0.000 0.888 420 V CB 2.499 34.313 31.823 -0.015 0.000 0.995 420 V HN 0.066 nan 8.190 nan 0.000 0.429 421 I N 5.324 125.944 120.570 0.084 0.000 2.436 421 I HA 0.493 4.654 4.170 -0.015 0.000 0.289 421 I C -0.395 175.824 176.117 0.169 0.000 1.010 421 I CA -0.323 61.067 61.300 0.150 0.000 1.098 421 I CB 1.922 40.042 38.000 0.200 0.000 1.266 421 I HN 0.454 nan 8.210 nan 0.000 0.434 422 I N 6.729 127.407 120.570 0.180 0.000 2.339 422 I HA 0.256 4.417 4.170 -0.015 0.000 0.290 422 I C -0.586 175.608 176.117 0.129 0.000 0.994 422 I CA -0.790 60.613 61.300 0.171 0.000 1.191 422 I CB 1.976 40.080 38.000 0.174 0.000 1.343 422 I HN 0.279 nan 8.210 nan 0.000 0.458 423 L N 7.067 128.357 121.223 0.111 0.000 2.301 423 L HA 0.394 4.725 4.340 -0.015 0.000 0.278 423 L C -0.385 176.520 176.870 0.059 0.000 1.022 423 L CA -0.089 54.790 54.840 0.065 0.000 0.854 423 L CB 0.849 42.941 42.059 0.055 0.000 1.226 423 L HN 0.420 nan 8.230 nan 0.000 0.429 424 D N 4.543 124.973 120.400 0.051 0.000 2.422 424 D HA 0.191 4.822 4.640 -0.015 0.000 0.227 424 D C -0.659 175.696 176.300 0.092 0.000 1.190 424 D CA 0.290 54.333 54.000 0.073 0.000 0.905 424 D CB -0.095 40.750 40.800 0.075 0.000 1.034 424 D HN 0.659 nan 8.370 nan 0.000 0.507 425 H N 4.052 123.061 119.070 -0.102 0.000 3.604 425 H HA -0.151 4.396 4.556 -0.015 0.000 0.391 425 H C 0.544 175.774 175.328 -0.164 0.000 1.269 425 H CA -0.355 55.571 56.048 -0.203 0.000 1.370 425 H CB -1.435 28.143 29.762 -0.306 0.000 1.450 425 H HN 0.440 nan 8.280 nan 0.000 0.443 426 I N 1.815 122.411 120.570 0.043 0.000 2.300 426 I HA -0.289 3.872 4.170 -0.015 0.000 0.252 426 I C 1.763 177.825 176.117 -0.092 0.000 1.119 426 I CA 2.088 63.374 61.300 -0.023 0.000 1.384 426 I CB -0.624 37.392 38.000 0.026 0.000 1.062 426 I HN 0.620 nan 8.210 nan 0.000 0.426 427 S N 1.145 116.783 115.700 -0.104 0.000 2.389 427 S HA -0.193 4.268 4.470 -0.015 0.000 0.231 427 S C 1.020 175.481 174.600 -0.231 0.000 1.052 427 S CA 0.861 58.972 58.200 -0.150 0.000 1.053 427 S CB -0.665 62.492 63.200 -0.072 0.000 0.886 427 S HN 0.386 nan 8.310 nan 0.000 0.456 428 I N 3.228 123.568 120.570 -0.383 0.000 2.576 428 I HA 0.006 4.167 4.170 -0.015 0.000 0.288 428 I C 1.275 177.301 176.117 -0.151 0.000 1.126 428 I CA -0.265 60.887 61.300 -0.247 0.000 1.362 428 I CB -0.050 37.789 38.000 -0.267 0.000 1.419 428 I HN 0.017 nan 8.210 nan 0.000 0.533 429 V N 4.817 124.671 119.914 -0.100 0.000 2.265 429 V HA 0.081 4.192 4.120 -0.015 0.000 0.224 429 V C 0.960 177.019 176.094 -0.058 0.000 1.023 429 V CA 0.040 62.301 62.300 -0.065 0.000 1.011 429 V CB -0.703 31.095 31.823 -0.043 0.000 0.651 429 V HN 0.494 nan 8.190 nan 0.000 0.466 430 V N 0.420 120.312 119.914 -0.036 0.000 3.478 430 V HA -0.002 4.109 4.120 -0.015 0.000 0.490 430 V C -0.011 176.088 176.094 0.008 0.000 0.682 430 V CA 0.896 63.188 62.300 -0.014 0.000 2.029 430 V CB -1.537 30.278 31.823 -0.014 0.000 2.466 430 V HN 1.683 nan 8.190 nan 0.000 0.504 431 S N 2.505 118.212 115.700 0.013 0.000 2.972 431 S HA 0.395 4.856 4.470 -0.015 0.000 0.824 431 S C 0.026 174.633 174.600 0.012 0.000 0.724 431 S CA 0.239 58.451 58.200 0.020 0.000 1.535 431 S CB -0.775 62.448 63.200 0.038 0.000 1.078 431 S HN 2.708 nan 8.310 nan 0.000 0.653 432 A N 3.087 125.913 122.820 0.009 0.000 1.953 432 A HA 0.396 4.708 4.320 -0.015 0.000 0.232 432 A C -0.094 177.492 177.584 0.004 0.000 2.799 432 A CA 0.131 52.171 52.037 0.005 0.000 2.066 432 A CB -0.647 18.354 19.000 0.002 0.000 0.321 432 A HN 1.295 nan 8.150 nan 0.000 0.918 433 S N 0.792 116.495 115.700 0.006 0.000 2.503 433 S HA 0.487 4.948 4.470 -0.015 0.000 0.317 433 S C 1.066 175.669 174.600 0.004 0.000 1.162 433 S CA 0.563 58.766 58.200 0.005 0.000 1.124 433 S CB 0.554 63.758 63.200 0.007 0.000 1.207 433 S HN 1.655 nan 8.310 nan 0.000 0.538 434 G N 2.315 111.116 108.800 0.003 0.000 4.417 434 G HA2 0.253 4.204 3.960 -0.015 0.000 0.221 434 G HA3 0.253 4.204 3.960 -0.015 0.000 0.221 434 G C -0.603 174.298 174.900 0.002 0.000 1.003 434 G CA -0.700 44.401 45.100 0.002 0.000 0.832 434 G HN 0.580 nan 8.290 nan 0.000 0.356 435 E N 0.627 120.827 120.200 0.001 0.000 2.238 435 E HA 0.778 5.119 4.350 -0.015 0.000 0.267 435 E C 0.149 176.749 176.600 0.001 0.000 0.887 435 E CA -0.718 55.682 56.400 0.001 0.000 0.769 435 E CB 1.683 31.383 29.700 0.001 0.000 1.187 435 E HN -0.060 nan 8.360 nan 0.000 0.416 436 S N 1.073 116.774 115.700 0.001 0.000 2.484 436 S HA 0.057 4.518 4.470 -0.015 0.000 0.256 436 S C 0.017 174.618 174.600 0.002 0.000 1.223 436 S CA -0.639 57.562 58.200 0.002 0.000 1.002 436 S CB -0.042 63.160 63.200 0.003 0.000 1.043 436 S HN 0.690 nan 8.310 nan 0.000 0.517 437 D N 1.792 122.194 120.400 0.003 0.000 3.139 437 D HA -0.107 4.524 4.640 -0.015 0.000 0.212 437 D C 1.069 177.370 176.300 0.002 0.000 1.084 437 D CA 0.503 54.505 54.000 0.003 0.000 0.777 437 D CB 0.306 41.109 40.800 0.005 0.000 1.156 437 D HN 0.417 nan 8.370 nan 0.000 0.537 438 E N 3.315 123.516 120.200 0.001 0.000 2.219 438 E HA -0.232 4.110 4.350 -0.015 0.000 0.198 438 E C 1.875 178.477 176.600 0.003 0.000 0.998 438 E CA 0.615 57.015 56.400 -0.001 0.000 0.818 438 E CB 0.152 29.849 29.700 -0.004 0.000 0.741 438 E HN 0.467 nan 8.360 nan 0.000 0.477 439 R N 0.799 121.302 120.500 0.006 0.000 2.115 439 R HA -0.202 4.129 4.340 -0.015 0.000 0.239 439 R C 2.501 178.806 176.300 0.009 0.000 1.133 439 R CA 1.839 57.945 56.100 0.009 0.000 0.935 439 R CB -0.147 30.159 30.300 0.009 0.000 0.853 439 R HN -0.033 nan 8.270 nan 0.000 0.433 440 K N 0.347 120.752 120.400 0.007 0.000 2.007 440 K HA -0.129 4.182 4.320 -0.015 0.000 0.206 440 K C 2.026 178.630 176.600 0.007 0.000 1.047 440 K CA 1.279 57.571 56.287 0.008 0.000 0.937 440 K CB -0.274 32.230 32.500 0.006 0.000 0.718 440 K HN 0.123 nan 8.250 nan 0.000 0.438 441 M N 1.912 121.515 119.600 0.004 0.000 2.108 441 M HA -0.168 4.303 4.480 -0.015 0.000 0.261 441 M C 2.199 178.500 176.300 0.002 0.000 1.066 441 M CA 1.070 56.371 55.300 0.002 0.000 1.107 441 M CB -0.777 31.822 32.600 -0.002 0.000 1.356 441 M HN 0.272 nan 8.290 nan 0.000 0.406 442 I N 0.580 121.152 120.570 0.002 0.000 2.181 442 I HA -0.391 3.770 4.170 -0.015 0.000 0.247 442 I C 1.373 177.497 176.117 0.011 0.000 1.081 442 I CA 2.245 63.548 61.300 0.005 0.000 1.340 442 I CB -0.610 37.395 38.000 0.009 0.000 1.036 442 I HN 0.256 nan 8.210 nan 0.000 0.417 443 D N 0.744 121.152 120.400 0.013 0.000 2.084 443 D HA -0.203 4.428 4.640 -0.015 0.000 0.196 443 D C 2.031 178.341 176.300 0.017 0.000 0.985 443 D CA 1.177 55.187 54.000 0.017 0.000 0.826 443 D CB -0.604 40.206 40.800 0.016 0.000 0.978 443 D HN 0.382 nan 8.370 nan 0.000 0.456 444 N N 0.697 119.405 118.700 0.013 0.000 2.036 444 N HA -0.187 4.544 4.740 -0.015 0.000 0.199 444 N C 1.928 177.446 175.510 0.014 0.000 1.036 444 N CA 1.147 54.204 53.050 0.013 0.000 0.870 444 N CB -0.427 38.065 38.487 0.008 0.000 1.055 444 N HN 0.186 nan 8.380 nan 0.000 0.436 445 L N 0.755 121.984 121.223 0.010 0.000 2.012 445 L HA -0.107 4.224 4.340 -0.015 0.000 0.210 445 L C 2.400 179.284 176.870 0.024 0.000 1.073 445 L CA 1.699 56.545 54.840 0.010 0.000 0.748 445 L CB -1.145 40.913 42.059 -0.001 0.000 0.891 445 L HN 0.134 nan 8.230 nan 0.000 0.431 446 M N 0.177 119.793 119.600 0.026 0.000 2.124 446 M HA -0.261 4.210 4.480 -0.015 0.000 0.253 446 M C 2.401 178.728 176.300 0.046 0.000 1.077 446 M CA 2.683 58.005 55.300 0.037 0.000 1.085 446 M CB -1.505 31.115 32.600 0.033 0.000 1.320 446 M HN 0.731 nan 8.290 nan 0.000 0.404 447 T N -2.060 112.518 114.554 0.039 0.000 2.668 447 T HA -0.155 4.186 4.350 -0.015 0.000 0.262 447 T C 1.819 176.553 174.700 0.056 0.000 1.045 447 T CA 1.525 63.652 62.100 0.044 0.000 1.152 447 T CB -0.541 68.348 68.868 0.034 0.000 0.864 447 T HN 0.428 nan 8.240 nan 0.000 0.419 448 K N 1.287 121.716 120.400 0.049 0.000 2.107 448 K HA -0.105 4.206 4.320 -0.015 0.000 0.211 448 K C 2.391 179.053 176.600 0.104 0.000 1.049 448 K CA 1.532 57.853 56.287 0.057 0.000 0.927 448 K CB -0.750 31.766 32.500 0.027 0.000 0.714 448 K HN 0.392 nan 8.250 nan 0.000 0.452 449 L N 0.927 122.213 121.223 0.104 0.000 1.976 449 L HA -0.187 4.144 4.340 -0.015 0.000 0.209 449 L C 2.617 179.592 176.870 0.175 0.000 1.071 449 L CA 1.288 56.227 54.840 0.166 0.000 0.746 449 L CB -0.512 41.619 42.059 0.120 0.000 0.890 449 L HN 0.120 nan 8.230 nan 0.000 0.432 450 K N 0.697 121.159 120.400 0.104 0.000 2.152 450 K HA -0.123 4.188 4.320 -0.015 0.000 0.206 450 K C 1.779 178.419 176.600 0.067 0.000 1.048 450 K CA 1.469 57.799 56.287 0.071 0.000 0.933 450 K CB -0.864 31.668 32.500 0.054 0.000 0.721 450 K HN 0.302 nan 8.250 nan 0.000 0.447 451 G N 0.270 109.125 108.800 0.092 0.000 2.524 451 G HA2 -0.276 3.675 3.960 -0.015 0.000 0.215 451 G HA3 -0.276 3.675 3.960 -0.015 0.000 0.215 451 G C 1.372 176.352 174.900 0.133 0.000 1.239 451 G CA 0.748 45.904 45.100 0.094 0.000 0.798 451 G HN 0.342 nan 8.290 nan 0.000 0.557 452 F N 2.770 122.724 119.950 0.008 0.000 2.063 452 F HA -0.313 4.205 4.527 -0.015 0.000 0.296 452 F C 2.752 178.550 175.800 -0.003 0.000 1.093 452 F CA 1.646 59.649 58.000 0.005 0.000 1.229 452 F CB -0.963 38.044 39.000 0.010 0.000 0.971 452 F HN 0.274 nan 8.300 nan 0.000 0.491 453 A N -0.201 122.542 122.820 -0.127 0.000 1.837 453 A HA -0.285 4.026 4.320 -0.015 0.000 0.216 453 A C 2.265 179.732 177.584 -0.195 0.000 1.210 453 A CA 2.387 54.275 52.037 -0.247 0.000 0.632 453 A CB -1.120 17.828 19.000 -0.088 0.000 0.843 453 A HN 0.384 nan 8.150 nan 0.000 0.448 454 K N 0.049 120.395 120.400 -0.089 0.000 2.057 454 K HA -0.121 4.190 4.320 -0.015 0.000 0.207 454 K C 2.454 179.017 176.600 -0.061 0.000 1.049 454 K CA 1.636 57.885 56.287 -0.064 0.000 0.931 454 K CB -0.345 32.143 32.500 -0.020 0.000 0.714 454 K HN 0.626 nan 8.250 nan 0.000 0.440 455 S N -0.765 114.913 115.700 -0.037 0.000 2.400 455 S HA -0.164 4.297 4.470 -0.015 0.000 0.232 455 S C 1.805 176.374 174.600 -0.051 0.000 1.025 455 S CA 1.927 60.116 58.200 -0.017 0.000 0.993 455 S CB -0.444 62.778 63.200 0.037 0.000 0.808 455 S HN 0.481 nan 8.310 nan 0.000 0.478 456 T N -4.814 109.665 114.554 -0.125 0.000 3.016 456 T HA 0.529 4.870 4.350 -0.015 0.000 0.271 456 T C 1.474 176.055 174.700 -0.198 0.000 0.968 456 T CA 0.811 62.819 62.100 -0.152 0.000 0.891 456 T CB 0.124 68.884 68.868 -0.180 0.000 1.149 456 T HN 1.286 nan 8.240 nan 0.000 0.524 457 G N 1.150 109.822 108.800 -0.215 0.000 2.184 457 G HA2 -0.248 3.703 3.960 -0.015 0.000 0.264 457 G HA3 -0.248 3.703 3.960 -0.015 0.000 0.264 457 G C 0.277 175.036 174.900 -0.235 0.000 0.975 457 G CA 0.170 45.151 45.100 -0.197 0.000 0.642 457 G HN 1.063 nan 8.290 nan 0.000 0.536 458 V N 0.659 120.386 119.914 -0.311 0.000 2.963 458 V HA 0.453 4.564 4.120 -0.015 0.000 0.306 458 V C 1.047 176.978 176.094 -0.271 0.000 1.077 458 V CA 0.080 62.194 62.300 -0.310 0.000 1.124 458 V CB 1.484 33.049 31.823 -0.430 0.000 0.987 458 V HN 0.542 nan 8.190 nan 0.000 0.487 459 V N 7.493 127.270 119.914 -0.228 0.000 2.432 459 V HA 0.277 4.388 4.120 -0.015 0.000 0.271 459 V C 0.039 176.072 176.094 -0.101 0.000 1.046 459 V CA -0.227 61.958 62.300 -0.191 0.000 0.945 459 V CB 1.001 32.658 31.823 -0.277 0.000 0.992 459 V HN 0.675 nan 8.190 nan 0.000 0.471 460 L N 7.315 128.510 121.223 -0.047 0.000 2.301 460 L HA 0.495 4.826 4.340 -0.015 0.000 0.278 460 L C -0.223 176.709 176.870 0.103 0.000 1.022 460 L CA 0.065 54.929 54.840 0.041 0.000 0.854 460 L CB 1.405 43.491 42.059 0.044 0.000 1.226 460 L HN 0.489 nan 8.230 nan 0.000 0.429 461 V N 4.904 124.916 119.914 0.163 0.000 2.530 461 V HA 0.416 4.527 4.120 -0.015 0.000 0.282 461 V C 0.061 176.255 176.094 0.167 0.000 1.048 461 V CA -0.557 61.873 62.300 0.216 0.000 0.997 461 V CB 1.280 33.283 31.823 0.300 0.000 0.987 461 V HN 0.408 nan 8.190 nan 0.000 0.477 462 V N 5.871 125.874 119.914 0.147 0.000 2.525 462 V HA 0.432 4.543 4.120 -0.015 0.000 0.299 462 V C -0.137 176.020 176.094 0.106 0.000 1.034 462 V CA -0.465 61.903 62.300 0.115 0.000 0.863 462 V CB 1.898 33.778 31.823 0.096 0.000 0.999 462 V HN 0.649 nan 8.190 nan 0.000 0.423 463 I N 3.841 124.468 120.570 0.095 0.000 2.532 463 I HA 0.503 4.665 4.170 -0.015 0.000 0.292 463 I C 0.000 176.153 176.117 0.060 0.000 1.014 463 I CA 0.165 61.512 61.300 0.079 0.000 1.340 463 I CB 1.498 39.537 38.000 0.065 0.000 1.422 463 I HN 0.838 nan 8.210 nan 0.000 0.528 464 C N 6.491 125.824 119.300 0.056 0.000 3.046 464 C HA 0.439 4.890 4.460 -0.015 0.000 0.388 464 C C -0.700 174.367 174.990 0.129 0.000 1.041 464 C CA -0.555 58.501 59.018 0.064 0.000 1.241 464 C CB 0.820 28.603 27.740 0.072 0.000 1.638 464 C HN 0.905 nan 8.230 nan 0.000 0.539 465 H N 3.015 122.032 119.070 -0.089 0.000 2.496 465 H HA 0.551 5.099 4.556 -0.015 0.000 0.342 465 H C -0.350 174.925 175.328 -0.089 0.000 1.170 465 H CA -0.719 55.238 56.048 -0.152 0.000 1.274 465 H CB 1.305 30.937 29.762 -0.216 0.000 1.538 465 H HN 0.554 nan 8.280 nan 0.000 0.542 466 L N 2.743 123.931 121.223 -0.059 0.000 2.289 466 L HA 0.206 4.537 4.340 -0.015 0.000 0.285 466 L C 0.046 176.871 176.870 -0.075 0.000 1.049 466 L CA -0.978 53.809 54.840 -0.088 0.000 0.804 466 L CB 1.234 43.176 42.059 -0.194 0.000 1.195 466 L HN 0.579 nan 8.230 nan 0.000 0.428 467 K N 2.237 122.640 120.400 0.006 0.000 2.402 467 K HA 0.057 4.368 4.320 -0.015 0.000 0.265 467 K C -0.324 176.311 176.600 0.060 0.000 0.978 467 K CA -0.008 56.295 56.287 0.027 0.000 0.913 467 K CB 0.278 32.802 32.500 0.040 0.000 0.954 467 K HN 0.435 nan 8.250 nan 0.000 0.511 468 N N 1.542 120.282 118.700 0.067 0.000 2.407 468 N HA 0.131 4.862 4.740 -0.015 0.000 0.277 468 N C -1.849 173.716 175.510 0.092 0.000 0.995 468 N CA -1.518 51.605 53.050 0.121 0.000 0.903 468 N CB 1.417 39.955 38.487 0.084 0.000 1.218 468 N HN 0.475 nan 8.380 nan 0.000 0.487 469 P HA -0.235 nan 4.420 nan 0.000 0.221 469 P C -0.048 177.263 177.300 0.018 0.000 1.107 469 P CA 1.656 64.773 63.100 0.030 0.000 0.986 469 P CB 0.275 31.962 31.700 -0.021 0.000 0.774 470 D N -5.139 115.269 120.400 0.014 0.000 2.384 470 D HA -0.132 4.499 4.640 -0.015 0.000 0.170 470 D C 0.082 176.381 176.300 -0.003 0.000 1.010 470 D CA 1.514 55.518 54.000 0.007 0.000 1.035 470 D CB -1.098 39.707 40.800 0.008 0.000 1.093 470 D HN 0.157 nan 8.370 nan 0.000 0.476 471 K N 0.487 120.881 120.400 -0.011 0.000 2.334 471 K HA 0.569 4.880 4.320 -0.015 0.000 0.265 471 K C 1.195 177.777 176.600 -0.029 0.000 1.039 471 K CA 0.381 56.656 56.287 -0.020 0.000 0.920 471 K CB 0.461 32.946 32.500 -0.024 0.000 1.160 471 K HN 0.165 nan 8.250 nan 0.000 0.451 472 G N 4.918 113.705 108.800 -0.022 0.000 3.282 472 G HA2 -0.436 3.516 3.960 -0.015 0.000 0.367 472 G HA3 -0.436 3.516 3.960 -0.015 0.000 0.367 472 G C -0.188 174.694 174.900 -0.030 0.000 1.377 472 G CA 1.412 46.498 45.100 -0.023 0.000 1.254 472 G HN 0.696 nan 8.290 nan 0.000 0.717 473 K N 1.331 121.704 120.400 -0.045 0.000 2.234 473 K HA 0.764 5.076 4.320 -0.015 0.000 0.282 473 K C 0.548 177.096 176.600 -0.087 0.000 1.039 473 K CA 0.026 56.279 56.287 -0.056 0.000 0.928 473 K CB 1.644 34.110 32.500 -0.058 0.000 1.039 473 K HN 0.825 nan 8.250 nan 0.000 0.470 474 A N 2.977 125.758 122.820 -0.066 0.000 2.495 474 A HA 0.155 4.466 4.320 -0.015 0.000 0.260 474 A C 0.533 178.035 177.584 -0.137 0.000 1.608 474 A CA -0.019 51.982 52.037 -0.060 0.000 0.834 474 A CB -0.348 18.656 19.000 0.007 0.000 1.526 474 A HN 0.984 nan 8.150 nan 0.000 0.578 475 H N -0.796 118.246 119.070 -0.047 0.000 2.486 475 H HA 0.042 4.589 4.556 -0.015 0.000 0.287 475 H C 1.571 176.860 175.328 -0.066 0.000 1.010 475 H CA 1.158 57.169 56.048 -0.062 0.000 1.324 475 H CB 0.349 30.065 29.762 -0.076 0.000 1.446 475 H HN 0.662 nan 8.280 nan 0.000 0.537 476 E N 0.544 120.774 120.200 0.050 0.000 2.481 476 E HA -0.100 4.241 4.350 -0.015 0.000 0.195 476 E C 0.818 177.410 176.600 -0.014 0.000 1.047 476 E CA 0.443 56.846 56.400 0.004 0.000 0.867 476 E CB 0.074 29.772 29.700 -0.003 0.000 0.858 476 E HN 0.511 nan 8.360 nan 0.000 0.513 477 E N 0.211 120.397 120.200 -0.025 0.000 2.403 477 E HA 0.162 4.503 4.350 -0.015 0.000 0.188 477 E C 0.761 177.331 176.600 -0.049 0.000 1.056 477 E CA 0.387 56.767 56.400 -0.034 0.000 0.892 477 E CB -0.283 29.394 29.700 -0.038 0.000 1.049 477 E HN 0.385 nan 8.360 nan 0.000 0.465 478 G N 1.868 110.636 108.800 -0.053 0.000 2.458 478 G HA2 -0.428 3.523 3.960 -0.015 0.000 0.237 478 G HA3 -0.428 3.523 3.960 -0.015 0.000 0.237 478 G C 0.514 175.357 174.900 -0.096 0.000 1.113 478 G CA 0.167 45.228 45.100 -0.064 0.000 0.655 478 G HN 0.423 nan 8.290 nan 0.000 0.513 479 R N 2.132 122.557 120.500 -0.125 0.000 3.342 479 R HA -0.012 4.319 4.340 -0.015 0.000 0.216 479 R C -2.061 174.143 176.300 -0.160 0.000 0.720 479 R CA 0.578 56.584 56.100 -0.157 0.000 0.995 479 R CB -0.227 29.932 30.300 -0.234 0.000 0.982 479 R HN 0.299 nan 8.270 nan 0.000 0.358 480 P HA -0.011 nan 4.420 nan 0.000 0.271 480 P C -0.736 176.511 177.300 -0.089 0.000 1.233 480 P CA -0.347 62.697 63.100 -0.093 0.000 0.789 480 P CB 0.749 32.407 31.700 -0.070 0.000 0.951 481 V N -0.564 119.312 119.914 -0.063 0.000 2.680 481 V HA 0.798 4.909 4.120 -0.015 0.000 0.309 481 V C -0.503 175.573 176.094 -0.030 0.000 1.052 481 V CA -0.430 61.849 62.300 -0.035 0.000 0.908 481 V CB 1.876 33.699 31.823 0.000 0.000 1.001 481 V HN 0.713 nan 8.190 nan 0.000 0.431 482 S N 4.388 120.078 115.700 -0.017 0.000 2.759 482 S HA 0.659 5.120 4.470 -0.015 0.000 0.310 482 S C 0.532 175.130 174.600 -0.003 0.000 1.123 482 S CA -0.569 57.623 58.200 -0.013 0.000 0.959 482 S CB 1.430 64.623 63.200 -0.012 0.000 1.172 482 S HN 0.725 nan 8.310 nan 0.000 0.539 483 I N 1.239 121.809 120.570 -0.000 0.000 2.439 483 I HA -0.048 4.113 4.170 -0.015 0.000 0.251 483 I C 2.895 179.018 176.117 0.010 0.000 1.139 483 I CA 1.577 62.881 61.300 0.006 0.000 1.438 483 I CB -1.571 36.433 38.000 0.008 0.000 1.085 483 I HN 0.985 nan 8.210 nan 0.000 0.427 484 T N 0.014 114.572 114.554 0.007 0.000 2.652 484 T HA -0.297 4.044 4.350 -0.015 0.000 0.267 484 T C 1.780 176.488 174.700 0.013 0.000 1.039 484 T CA 2.104 64.209 62.100 0.009 0.000 1.153 484 T CB -0.601 68.270 68.868 0.004 0.000 0.863 484 T HN 0.262 nan 8.240 nan 0.000 0.428 485 D N 0.591 120.998 120.400 0.011 0.000 2.362 485 D HA -0.012 4.619 4.640 -0.015 0.000 0.215 485 D C 0.729 177.050 176.300 0.034 0.000 0.978 485 D CA 0.185 54.198 54.000 0.021 0.000 0.921 485 D CB -0.527 40.283 40.800 0.016 0.000 0.895 485 D HN 0.386 nan 8.370 nan 0.000 0.494 486 L N 1.009 122.247 121.223 0.025 0.000 2.514 486 L HA -0.002 4.329 4.340 -0.015 0.000 0.280 486 L C 1.218 178.106 176.870 0.031 0.000 1.223 486 L CA 0.453 55.310 54.840 0.027 0.000 0.864 486 L CB 0.530 42.602 42.059 0.022 0.000 1.118 486 L HN 0.065 nan 8.230 nan 0.000 0.494 487 R N 1.469 121.989 120.500 0.034 0.000 2.828 487 R HA 0.357 4.688 4.340 -0.015 0.000 0.270 487 R C 0.523 176.841 176.300 0.030 0.000 1.244 487 R CA 0.602 56.722 56.100 0.034 0.000 1.143 487 R CB 0.278 30.603 30.300 0.041 0.000 1.128 487 R HN 0.937 nan 8.270 nan 0.000 0.587 488 G N -0.417 108.400 108.800 0.028 0.000 2.593 488 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.237 488 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.237 488 G C -0.140 174.772 174.900 0.020 0.000 1.312 488 G CA 0.006 45.120 45.100 0.024 0.000 0.896 488 G HN 0.502 nan 8.290 nan 0.000 0.574 489 S N -0.137 115.574 115.700 0.019 0.000 3.082 489 S HA 0.531 4.992 4.470 -0.015 0.000 0.253 489 S C 1.157 175.767 174.600 0.017 0.000 0.961 489 S CA 1.257 59.467 58.200 0.017 0.000 1.129 489 S CB 0.253 63.461 63.200 0.014 0.000 1.083 489 S HN 2.470 nan 8.310 nan 0.000 0.605 490 G N 0.966 109.777 108.800 0.019 0.000 2.705 490 G HA2 -0.131 3.820 3.960 -0.015 0.000 0.193 490 G HA3 -0.131 3.820 3.960 -0.015 0.000 0.193 490 G C 1.109 176.023 174.900 0.023 0.000 1.015 490 G CA 0.227 45.339 45.100 0.020 0.000 0.743 490 G HN 0.499 nan 8.290 nan 0.000 0.476 491 A N 0.810 123.644 122.820 0.023 0.000 1.883 491 A HA 0.226 4.537 4.320 -0.015 0.000 0.217 491 A C 2.391 179.994 177.584 0.030 0.000 1.186 491 A CA 2.576 54.629 52.037 0.026 0.000 0.624 491 A CB -0.481 18.534 19.000 0.025 0.000 0.822 491 A HN 0.987 nan 8.150 nan 0.000 0.444 492 L N 0.101 121.343 121.223 0.031 0.000 2.023 492 L HA -0.085 4.246 4.340 -0.015 0.000 0.205 492 L C 2.325 179.215 176.870 0.034 0.000 1.073 492 L CA 1.766 56.627 54.840 0.036 0.000 0.745 492 L CB -1.232 40.849 42.059 0.037 0.000 0.900 492 L HN 0.325 nan 8.230 nan 0.000 0.435 493 R N 0.147 120.664 120.500 0.029 0.000 2.332 493 R HA -0.221 4.110 4.340 -0.015 0.000 0.239 493 R C 1.841 178.157 176.300 0.027 0.000 1.160 493 R CA 1.463 57.578 56.100 0.026 0.000 1.020 493 R CB -0.553 29.761 30.300 0.022 0.000 0.859 493 R HN 0.621 nan 8.270 nan 0.000 0.478 494 Q N -0.152 119.665 119.800 0.030 0.000 2.596 494 Q HA 0.086 4.418 4.340 -0.015 0.000 0.190 494 Q C 1.685 177.706 176.000 0.036 0.000 0.905 494 Q CA -0.372 55.449 55.803 0.031 0.000 0.846 494 Q CB 0.227 28.982 28.738 0.028 0.000 1.117 494 Q HN 0.026 nan 8.270 nan 0.000 0.630 495 L N 1.425 122.670 121.223 0.037 0.000 2.197 495 L HA -0.115 4.216 4.340 -0.015 0.000 0.215 495 L C 0.743 177.640 176.870 0.046 0.000 1.095 495 L CA 1.267 56.131 54.840 0.040 0.000 0.764 495 L CB -0.827 41.257 42.059 0.041 0.000 0.897 495 L HN 0.054 nan 8.230 nan 0.000 0.436 496 S N 0.106 115.835 115.700 0.048 0.000 2.549 496 S HA 0.034 4.495 4.470 -0.015 0.000 0.283 496 S C 0.833 175.469 174.600 0.059 0.000 1.320 496 S CA -0.595 57.638 58.200 0.056 0.000 1.058 496 S CB 0.984 64.218 63.200 0.057 0.000 0.882 496 S HN 0.210 nan 8.310 nan 0.000 0.498 497 D N 1.634 122.074 120.400 0.067 0.000 2.202 497 D HA 0.047 4.678 4.640 -0.015 0.000 0.214 497 D C 0.330 176.685 176.300 0.091 0.000 0.967 497 D CA 1.126 55.172 54.000 0.076 0.000 0.871 497 D CB -0.095 40.747 40.800 0.070 0.000 1.020 497 D HN 0.461 nan 8.370 nan 0.000 0.474 498 T N 1.383 116.000 114.554 0.104 0.000 2.807 498 T HA 0.431 4.773 4.350 -0.015 0.000 0.279 498 T C -0.275 174.470 174.700 0.076 0.000 0.993 498 T CA -0.539 61.624 62.100 0.105 0.000 0.970 498 T CB 1.910 70.873 68.868 0.158 0.000 0.950 498 T HN -0.194 nan 8.240 nan 0.000 0.441 499 I N 4.013 124.606 120.570 0.039 0.000 2.328 499 I HA 0.417 4.578 4.170 -0.015 0.000 0.287 499 I C -0.178 175.916 176.117 -0.038 0.000 1.012 499 I CA -1.579 59.728 61.300 0.011 0.000 1.195 499 I CB 0.520 38.526 38.000 0.009 0.000 1.350 499 I HN 0.595 nan 8.210 nan 0.000 0.464 500 I N 5.705 126.229 120.570 -0.076 0.000 2.336 500 I HA 0.613 4.774 4.170 -0.015 0.000 0.292 500 I C 0.318 176.330 176.117 -0.175 0.000 0.991 500 I CA -0.414 60.783 61.300 -0.170 0.000 1.227 500 I CB 1.521 39.349 38.000 -0.287 0.000 1.366 500 I HN 0.604 nan 8.210 nan 0.000 0.466 501 A N 7.349 130.058 122.820 -0.184 0.000 2.337 501 A HA 0.929 5.240 4.320 -0.015 0.000 0.329 501 A C -1.057 176.384 177.584 -0.238 0.000 1.146 501 A CA -0.501 51.433 52.037 -0.172 0.000 0.800 501 A CB 0.981 19.913 19.000 -0.113 0.000 1.220 501 A HN 0.565 nan 8.150 nan 0.000 0.472 502 L N 1.545 122.628 121.223 -0.234 0.000 2.381 502 L HA 0.550 4.881 4.340 -0.015 0.000 0.274 502 L C -0.112 176.648 176.870 -0.182 0.000 0.988 502 L CA -0.209 54.476 54.840 -0.258 0.000 0.824 502 L CB 1.635 43.501 42.059 -0.321 0.000 1.263 502 L HN 0.732 nan 8.230 nan 0.000 0.410 503 E N 2.934 123.025 120.200 -0.182 0.000 2.221 503 E HA 0.743 5.084 4.350 -0.015 0.000 0.268 503 E C -0.868 175.653 176.600 -0.131 0.000 0.933 503 E CA -1.063 55.258 56.400 -0.132 0.000 0.809 503 E CB 2.984 32.602 29.700 -0.135 0.000 1.190 503 E HN 0.466 nan 8.360 nan 0.000 0.406 504 R N 2.378 122.823 120.500 -0.092 0.000 2.585 504 R HA 0.083 4.414 4.340 -0.015 0.000 0.288 504 R C -1.376 174.891 176.300 -0.055 0.000 1.194 504 R CA -0.277 55.776 56.100 -0.079 0.000 1.006 504 R CB 0.976 31.224 30.300 -0.087 0.000 1.229 504 R HN 0.714 nan 8.270 nan 0.000 0.412 505 N N 4.615 123.287 118.700 -0.046 0.000 2.968 505 N HA 0.006 4.737 4.740 -0.015 0.000 0.271 505 N C -0.141 175.357 175.510 -0.019 0.000 1.174 505 N CA -0.147 52.885 53.050 -0.031 0.000 1.096 505 N CB 0.811 39.282 38.487 -0.027 0.000 1.403 505 N HN 0.672 nan 8.380 nan 0.000 0.522 506 Q N 1.001 120.788 119.800 -0.022 0.000 2.515 506 Q HA -0.136 4.195 4.340 -0.015 0.000 0.212 506 Q C -0.224 175.772 176.000 -0.006 0.000 0.970 506 Q CA 0.678 56.471 55.803 -0.017 0.000 0.941 506 Q CB -0.082 28.639 28.738 -0.030 0.000 0.998 506 Q HN 0.662 nan 8.270 nan 0.000 0.518 507 Q N -0.432 119.365 119.800 -0.005 0.000 2.798 507 Q HA 0.634 4.965 4.340 -0.015 0.000 0.250 507 Q C -0.199 175.803 176.000 0.004 0.000 1.006 507 Q CA -0.431 55.373 55.803 0.001 0.000 0.759 507 Q CB 1.387 30.125 28.738 -0.001 0.000 1.201 507 Q HN 0.105 nan 8.270 nan 0.000 0.486 508 G N 0.558 109.364 108.800 0.010 0.000 2.791 508 G HA2 0.109 4.060 3.960 -0.015 0.000 0.158 508 G HA3 0.109 4.060 3.960 -0.015 0.000 0.158 508 G C -0.596 174.318 174.900 0.023 0.000 1.193 508 G CA -0.315 44.794 45.100 0.014 0.000 1.032 508 G HN 0.206 nan 8.290 nan 0.000 0.557 509 D N 0.046 120.465 120.400 0.031 0.000 2.120 509 D HA 0.090 4.721 4.640 -0.015 0.000 0.202 509 D C 0.743 177.073 176.300 0.050 0.000 0.972 509 D CA 1.247 55.273 54.000 0.043 0.000 0.837 509 D CB 0.060 40.895 40.800 0.058 0.000 0.989 509 D HN 0.100 nan 8.370 nan 0.000 0.469 510 M N 0.247 119.876 119.600 0.048 0.000 2.065 510 M HA 0.269 4.740 4.480 -0.015 0.000 0.308 510 M C -2.183 174.137 176.300 0.034 0.000 0.939 510 M CA -1.571 53.758 55.300 0.049 0.000 0.890 510 M CB 2.414 35.048 32.600 0.057 0.000 1.383 510 M HN -0.277 nan 8.290 nan 0.000 0.381 511 P HA -0.021 nan 4.420 nan 0.000 0.225 511 P C 0.557 177.880 177.300 0.038 0.000 1.148 511 P CA 1.085 64.200 63.100 0.026 0.000 0.779 511 P CB 0.277 31.995 31.700 0.030 0.000 0.780 512 N N -1.145 117.594 118.700 0.064 0.000 2.280 512 N HA 0.054 4.785 4.740 -0.015 0.000 0.192 512 N C 0.286 175.850 175.510 0.090 0.000 1.109 512 N CA -0.027 53.087 53.050 0.105 0.000 0.855 512 N CB -0.024 38.550 38.487 0.146 0.000 0.974 512 N HN 0.162 nan 8.380 nan 0.000 0.482 513 L N 1.376 122.629 121.223 0.050 0.000 2.331 513 L HA 0.346 4.677 4.340 -0.015 0.000 0.278 513 L C -0.343 176.522 176.870 -0.008 0.000 1.106 513 L CA -0.435 54.424 54.840 0.033 0.000 0.824 513 L CB 1.240 43.296 42.059 -0.004 0.000 1.142 513 L HN -0.176 nan 8.230 nan 0.000 0.443 514 V N 6.831 126.736 119.914 -0.016 0.000 2.588 514 V HA 0.539 4.650 4.120 -0.015 0.000 0.304 514 V C -1.029 174.930 176.094 -0.225 0.000 1.042 514 V CA -0.726 61.514 62.300 -0.100 0.000 0.877 514 V CB 1.812 33.587 31.823 -0.080 0.000 0.996 514 V HN 0.867 nan 8.190 nan 0.000 0.425 515 L N 6.513 127.526 121.223 -0.350 0.000 2.360 515 L HA 0.819 5.150 4.340 -0.015 0.000 0.271 515 L C -0.837 175.772 176.870 -0.435 0.000 1.057 515 L CA -0.311 54.159 54.840 -0.616 0.000 0.803 515 L CB 1.937 43.652 42.059 -0.574 0.000 1.207 515 L HN 0.648 nan 8.230 nan 0.000 0.445 516 V N 3.736 123.382 119.914 -0.446 0.000 2.409 516 V HA 0.514 4.626 4.120 -0.015 0.000 0.290 516 V C -0.174 175.768 176.094 -0.252 0.000 1.017 516 V CA -0.653 61.452 62.300 -0.326 0.000 0.841 516 V CB 1.149 32.797 31.823 -0.293 0.000 1.003 516 V HN 0.702 nan 8.190 nan 0.000 0.426 517 R N 3.844 124.217 120.500 -0.212 0.000 2.368 517 R HA 0.558 4.890 4.340 -0.015 0.000 0.302 517 R C -0.662 175.561 176.300 -0.129 0.000 1.002 517 R CA -0.721 55.292 56.100 -0.144 0.000 0.929 517 R CB 1.246 31.476 30.300 -0.118 0.000 1.073 517 R HN 0.521 nan 8.270 nan 0.000 0.464 518 I N 5.275 125.793 120.570 -0.087 0.000 2.322 518 I HA -0.008 4.153 4.170 -0.015 0.000 0.292 518 I C 0.823 176.917 176.117 -0.039 0.000 1.060 518 I CA 0.011 61.273 61.300 -0.062 0.000 1.309 518 I CB 1.212 39.196 38.000 -0.028 0.000 1.415 518 I HN 0.660 nan 8.210 nan 0.000 0.492 519 L N 6.358 127.558 121.223 -0.039 0.000 2.509 519 L HA 0.091 4.422 4.340 -0.015 0.000 0.222 519 L C 0.642 177.510 176.870 -0.002 0.000 1.123 519 L CA 0.723 55.549 54.840 -0.023 0.000 0.856 519 L CB -0.386 41.658 42.059 -0.025 0.000 0.985 519 L HN 0.709 nan 8.230 nan 0.000 0.456 520 K N -1.732 118.673 120.400 0.008 0.000 2.801 520 K HA 0.280 4.591 4.320 -0.015 0.000 0.287 520 K C -1.759 174.870 176.600 0.049 0.000 1.084 520 K CA -0.591 55.712 56.287 0.028 0.000 0.901 520 K CB 0.336 32.854 32.500 0.029 0.000 1.405 520 K HN -0.248 nan 8.250 nan 0.000 0.378 521 C N 5.443 124.782 119.300 0.066 0.000 3.226 521 C HA 0.402 4.853 4.460 -0.015 0.000 0.365 521 C C 1.290 176.350 174.990 0.117 0.000 1.027 521 C CA -0.571 58.510 59.018 0.104 0.000 1.319 521 C CB 0.219 28.027 27.740 0.113 0.000 1.718 521 C HN 1.013 nan 8.230 nan 0.000 0.554 522 R N 1.286 121.860 120.500 0.124 0.000 2.132 522 R HA -0.179 4.152 4.340 -0.015 0.000 0.233 522 R C 1.773 178.166 176.300 0.155 0.000 1.125 522 R CA 2.507 58.680 56.100 0.121 0.000 0.914 522 R CB -0.648 29.727 30.300 0.125 0.000 0.845 522 R HN 0.816 nan 8.270 nan 0.000 0.431 523 F N 0.657 120.630 119.950 0.039 0.000 2.257 523 F HA -0.324 4.195 4.527 -0.015 0.000 0.302 523 F C 2.250 178.073 175.800 0.038 0.000 1.056 523 F CA 2.103 60.126 58.000 0.039 0.000 1.353 523 F CB 0.104 39.131 39.000 0.044 0.000 1.064 523 F HN 0.300 nan 8.300 nan 0.000 0.520 524 T N -4.543 110.034 114.554 0.039 0.000 3.048 524 T HA 0.289 4.630 4.350 -0.015 0.000 0.254 524 T C 1.667 176.355 174.700 -0.019 0.000 0.942 524 T CA 0.791 62.852 62.100 -0.064 0.000 0.931 524 T CB 0.048 68.926 68.868 0.017 0.000 1.220 524 T HN 0.475 nan 8.240 nan 0.000 0.503 525 G N 1.799 110.615 108.800 0.028 0.000 2.205 525 G HA2 -0.269 3.682 3.960 -0.015 0.000 0.269 525 G HA3 -0.269 3.682 3.960 -0.015 0.000 0.269 525 G C -0.122 174.788 174.900 0.017 0.000 0.977 525 G CA 0.607 45.719 45.100 0.020 0.000 0.652 525 G HN 0.840 nan 8.290 nan 0.000 0.539 526 D N 1.456 121.869 120.400 0.021 0.000 2.338 526 D HA 0.509 5.140 4.640 -0.015 0.000 0.255 526 D C 1.051 177.370 176.300 0.032 0.000 1.237 526 D CA 0.930 54.945 54.000 0.024 0.000 0.883 526 D CB 0.277 41.095 40.800 0.030 0.000 1.087 526 D HN 0.500 nan 8.370 nan 0.000 0.485 527 T N 0.325 114.892 114.554 0.022 0.000 2.773 527 T HA 0.895 5.236 4.350 -0.015 0.000 0.278 527 T C 0.489 175.194 174.700 0.008 0.000 1.011 527 T CA -0.218 61.891 62.100 0.015 0.000 1.014 527 T CB 1.465 70.339 68.868 0.011 0.000 1.293 527 T HN 0.690 nan 8.240 nan 0.000 0.554 528 G N 0.010 108.807 108.800 -0.005 0.000 2.409 528 G HA2 0.173 4.125 3.960 -0.015 0.000 0.421 528 G HA3 0.173 4.125 3.960 -0.015 0.000 0.421 528 G C -0.976 173.910 174.900 -0.024 0.000 1.259 528 G CA -0.640 44.454 45.100 -0.010 0.000 1.011 528 G HN 0.879 nan 8.290 nan 0.000 0.497 529 I N 1.335 121.894 120.570 -0.019 0.000 2.845 529 I HA 0.328 4.489 4.170 -0.015 0.000 0.296 529 I C 1.586 177.701 176.117 -0.004 0.000 1.216 529 I CA 1.340 62.620 61.300 -0.034 0.000 1.438 529 I CB 0.762 38.773 38.000 0.020 0.000 1.342 529 I HN 1.452 nan 8.210 nan 0.000 0.577 530 A N 4.320 127.121 122.820 -0.032 0.000 2.600 530 A HA 0.642 4.953 4.320 -0.015 0.000 0.252 530 A C 0.593 178.209 177.584 0.053 0.000 1.200 530 A CA 0.464 52.509 52.037 0.012 0.000 0.981 530 A CB 0.193 19.184 19.000 -0.015 0.000 1.207 530 A HN 1.097 nan 8.150 nan 0.000 0.577 531 G N -1.398 107.442 108.800 0.067 0.000 2.361 531 G HA2 0.364 4.315 3.960 -0.015 0.000 0.331 531 G HA3 0.364 4.315 3.960 -0.015 0.000 0.331 531 G C -1.592 173.376 174.900 0.113 0.000 1.324 531 G CA -0.740 44.489 45.100 0.216 0.000 0.984 531 G HN 0.390 nan 8.290 nan 0.000 0.586 532 Y N -0.658 119.653 120.300 0.017 0.000 2.576 532 Y HA 0.865 5.406 4.550 -0.015 0.000 0.346 532 Y C 0.760 176.672 175.900 0.021 0.000 1.018 532 Y CA -0.990 57.096 58.100 -0.022 0.000 1.050 532 Y CB 2.201 40.620 38.460 -0.067 0.000 1.280 532 Y HN 0.739 nan 8.280 nan 0.000 0.474 533 M N 0.638 120.330 119.600 0.152 0.000 2.704 533 M HA 0.605 5.076 4.480 -0.015 0.000 0.284 533 M C -1.560 174.822 176.300 0.138 0.000 1.275 533 M CA -1.000 54.390 55.300 0.149 0.000 0.811 533 M CB 3.054 35.745 32.600 0.152 0.000 1.741 533 M HN 0.636 nan 8.290 nan 0.000 0.458 534 E N 0.374 120.663 120.200 0.148 0.000 2.292 534 E HA 0.363 4.704 4.350 -0.015 0.000 0.272 534 E C -2.169 174.550 176.600 0.197 0.000 0.881 534 E CA -0.615 55.874 56.400 0.147 0.000 0.754 534 E CB 2.161 31.929 29.700 0.114 0.000 1.201 534 E HN 0.596 nan 8.360 nan 0.000 0.425 535 Y N 3.985 124.321 120.300 0.059 0.000 2.436 535 Y HA 0.168 4.709 4.550 -0.015 0.000 0.336 535 Y C -0.161 175.781 175.900 0.069 0.000 1.049 535 Y CA -0.084 58.054 58.100 0.064 0.000 1.294 535 Y CB 0.644 39.129 38.460 0.040 0.000 1.179 535 Y HN 0.638 nan 8.280 nan 0.000 0.520 536 N N 6.103 124.550 118.700 -0.422 0.000 2.521 536 N HA 0.061 4.792 4.740 -0.015 0.000 0.236 536 N C 0.526 175.606 175.510 -0.716 0.000 1.067 536 N CA -0.357 52.467 53.050 -0.377 0.000 0.939 536 N CB 0.464 38.845 38.487 -0.177 0.000 1.201 536 N HN 0.702 nan 8.380 nan 0.000 0.511 537 K N 1.132 121.242 120.400 -0.483 0.000 2.286 537 K HA -0.205 4.106 4.320 -0.015 0.000 0.203 537 K C 1.139 177.656 176.600 -0.139 0.000 1.045 537 K CA 0.974 57.124 56.287 -0.228 0.000 0.935 537 K CB 0.202 32.735 32.500 0.056 0.000 0.737 537 K HN 0.649 nan 8.250 nan 0.000 0.460 538 E N 0.076 120.194 120.200 -0.138 0.000 2.075 538 E HA -0.086 4.255 4.350 -0.015 0.000 0.190 538 E C 2.030 178.604 176.600 -0.043 0.000 0.969 538 E CA 1.551 57.914 56.400 -0.061 0.000 0.815 538 E CB 0.277 29.947 29.700 -0.049 0.000 0.776 538 E HN 0.393 nan 8.360 nan 0.000 0.457 539 T N -3.595 110.927 114.554 -0.053 0.000 3.044 539 T HA 0.200 4.541 4.350 -0.015 0.000 0.255 539 T C 1.449 176.212 174.700 0.105 0.000 1.073 539 T CA 1.140 63.263 62.100 0.038 0.000 1.125 539 T CB 0.615 69.507 68.868 0.040 0.000 0.908 539 T HN 0.269 nan 8.240 nan 0.000 0.480 540 G N -0.046 108.724 108.800 -0.050 0.000 2.179 540 G HA2 -0.163 3.788 3.960 -0.015 0.000 0.220 540 G HA3 -0.163 3.788 3.960 -0.015 0.000 0.220 540 G C -0.230 174.652 174.900 -0.030 0.000 0.990 540 G CA -0.335 44.719 45.100 -0.076 0.000 0.646 540 G HN 0.502 nan 8.290 nan 0.000 0.517 541 W N -0.334 120.866 121.300 -0.167 0.000 2.359 541 W HA 0.752 5.403 4.660 -0.015 0.000 0.344 541 W C 0.184 176.720 176.519 0.028 0.000 1.170 541 W CA -1.030 56.289 57.345 -0.043 0.000 1.296 541 W CB 0.787 30.207 29.460 -0.066 0.000 1.197 541 W HN -0.021 nan 8.180 nan 0.000 0.618 542 L N 3.180 124.606 121.223 0.338 0.000 2.328 542 L HA 0.202 4.533 4.340 -0.015 0.000 0.280 542 L C 0.135 177.193 176.870 0.315 0.000 1.111 542 L CA -0.684 54.348 54.840 0.319 0.000 0.909 542 L CB -0.895 41.337 42.059 0.289 0.000 1.277 542 L HN 0.367 nan 8.230 nan 0.000 0.433 543 E N 5.589 125.931 120.200 0.237 0.000 2.398 543 E HA 0.168 4.509 4.350 -0.015 0.000 0.263 543 E C -2.086 174.604 176.600 0.150 0.000 1.046 543 E CA -1.314 55.181 56.400 0.158 0.000 0.908 543 E CB 0.540 30.286 29.700 0.077 0.000 0.963 543 E HN 0.370 nan 8.360 nan 0.000 0.431 544 P HA 0.026 nan 4.420 nan 0.000 0.275 544 P C -0.959 176.408 177.300 0.113 0.000 1.228 544 P CA -0.219 62.958 63.100 0.128 0.000 0.786 544 P CB 1.391 33.156 31.700 0.108 0.000 0.927 545 S N 0.749 116.531 115.700 0.136 0.000 2.549 545 S HA 0.433 4.894 4.470 -0.015 0.000 0.280 545 S C -0.505 174.170 174.600 0.125 0.000 1.109 545 S CA -0.590 57.686 58.200 0.127 0.000 0.905 545 S CB 0.759 64.049 63.200 0.150 0.000 1.081 545 S HN 0.456 nan 8.310 nan 0.000 0.477 546 S N 3.204 118.957 115.700 0.088 0.000 2.515 546 S HA 0.493 4.954 4.470 -0.015 0.000 0.285 546 S C -0.750 173.891 174.600 0.068 0.000 1.265 546 S CA -0.120 58.111 58.200 0.052 0.000 1.079 546 S CB -0.267 62.939 63.200 0.011 0.000 0.877 546 S HN 0.714 nan 8.310 nan 0.000 0.493 547 Y N 0.855 121.045 120.300 -0.184 0.000 2.452 547 Y HA 0.431 4.972 4.550 -0.015 0.000 0.323 547 Y C -0.237 175.414 175.900 -0.416 0.000 1.244 547 Y CA -0.348 57.514 58.100 -0.397 0.000 1.158 547 Y CB 1.130 39.127 38.460 -0.771 0.000 1.332 547 Y HN 0.859 nan 8.280 nan 0.000 0.456 548 S N 1.015 116.470 115.700 -0.408 0.000 3.813 548 S HA 0.597 5.058 4.470 -0.015 0.000 0.309 548 S C -0.066 174.429 174.600 -0.176 0.000 1.136 548 S CA -0.235 57.876 58.200 -0.148 0.000 1.190 548 S CB 0.298 63.457 63.200 -0.069 0.000 1.582 548 S HN 1.101 nan 8.310 nan 0.000 0.647 549 G N 0.000 108.758 108.800 -0.071 0.000 5.446 549 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 549 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 549 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925