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 3lxb_1_B DATA FIRST_RESID 32 DATA SEQUENCE LDNGLARTPT MGWLHWERFM cNLDcQEEPD ScISEKLFME MAELMVSEGW DATA SEQUENCE KDAGYEYLCI DDcWMAPQRD SEGRLQADPQ RFPHGIRQLA NYVHSKGLKL DATA SEQUENCE GIYADVGNKT cAGFPGSFGY YDIDAQTFAD WGVDLLKFDG cYCDSLENLA DATA SEQUENCE DGYKHMSLAL NRTGRSIVYS cSWPAYMWPF QKPNYTEIRQ YcNHWRNFAD DATA SEQUENCE IDDSWKSIKS ILDWTSFNQE RIVDVAGPGG WNDPDMLVIG NFGLSWNQQV DATA SEQUENCE TQMALWAIMA APLFMSNDLR HISPQAKALL QDKDVIAINQ DPLGKQGYQL DATA SEQUENCE RQGDNFEVWE RPLSGLAWAV AMINRQEIGG PRSYTIAVAS LGKGVAcNPA DATA SEQUENCE cFITQLLPVK RKLGFYEWTS RLRSHINPTG TVLLQLENTM QMSLKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.902 176.870 0.053 0.000 1.165 32 L CA 0.000 54.898 54.840 0.097 0.000 0.813 32 L CB 0.000 42.166 42.059 0.178 0.000 0.961 33 D N 2.385 122.796 120.400 0.018 0.000 2.934 33 D HA 0.208 4.849 4.640 0.002 0.000 0.237 33 D C 0.502 176.818 176.300 0.026 0.000 1.158 33 D CA 0.302 54.309 54.000 0.011 0.000 0.971 33 D CB 0.109 40.901 40.800 -0.014 0.000 1.123 33 D HN 0.566 nan 8.370 nan 0.000 0.467 34 N N 0.074 118.805 118.700 0.051 0.000 2.204 34 N HA 0.124 4.865 4.740 0.002 0.000 0.219 34 N C 1.350 176.901 175.510 0.069 0.000 1.151 34 N CA 0.202 53.288 53.050 0.059 0.000 0.867 34 N CB 0.260 38.792 38.487 0.075 0.000 1.043 34 N HN 0.159 nan 8.380 nan 0.000 0.516 35 G N 0.285 109.124 108.800 0.066 0.000 2.189 35 G HA2 -0.285 3.675 3.960 0.002 0.000 0.267 35 G HA3 -0.285 3.675 3.960 0.002 0.000 0.267 35 G C -0.242 174.720 174.900 0.103 0.000 0.975 35 G CA 0.809 45.953 45.100 0.074 0.000 0.644 35 G HN 0.376 nan 8.290 nan 0.000 0.537 36 L N -0.893 120.403 121.223 0.123 0.000 2.400 36 L HA 0.678 5.019 4.340 0.002 0.000 0.264 36 L C 1.630 178.618 176.870 0.197 0.000 1.061 36 L CA -0.519 54.419 54.840 0.163 0.000 0.799 36 L CB 1.302 43.466 42.059 0.175 0.000 1.240 36 L HN 1.135 nan 8.230 nan 0.000 0.461 37 A N 0.832 123.801 122.820 0.248 0.000 2.560 37 A HA -0.188 4.133 4.320 0.002 0.000 0.299 37 A C 1.432 179.290 177.584 0.457 0.000 1.484 37 A CA 0.497 52.754 52.037 0.366 0.000 0.749 37 A CB -1.111 18.173 19.000 0.473 0.000 1.072 37 A HN 0.736 nan 8.150 nan 0.000 0.426 38 R N -0.012 120.677 120.500 0.314 0.000 2.189 38 R HA 0.001 4.342 4.340 0.002 0.000 0.218 38 R C 1.175 177.742 176.300 0.445 0.000 1.074 38 R CA 1.532 57.809 56.100 0.296 0.000 0.991 38 R CB -0.869 29.536 30.300 0.176 0.000 0.883 38 R HN 1.166 nan 8.270 nan 0.000 0.457 39 T N -1.946 112.815 114.554 0.345 0.000 2.916 39 T HA 0.530 4.881 4.350 0.002 0.000 0.292 39 T C -2.967 171.640 174.700 -0.155 0.000 1.055 39 T CA -2.704 59.477 62.100 0.134 0.000 1.009 39 T CB 2.891 71.749 68.868 -0.017 0.000 1.118 39 T HN -0.268 nan 8.240 nan 0.000 0.497 40 P HA 0.114 nan 4.420 nan 0.000 0.263 40 P C 0.056 177.084 177.300 -0.453 0.000 1.175 40 P CA 0.161 62.627 63.100 -1.058 0.000 0.761 40 P CB -0.093 30.950 31.700 -1.094 0.000 0.794 41 T N 4.737 119.101 114.554 -0.317 0.000 2.928 41 T HA 0.189 4.540 4.350 0.002 0.000 0.305 41 T C 0.510 174.888 174.700 -0.536 0.000 1.035 41 T CA 0.393 62.325 62.100 -0.279 0.000 1.145 41 T CB -0.169 68.608 68.868 -0.152 0.000 0.963 41 T HN 0.282 nan 8.240 nan 0.000 0.545 42 M N 1.979 121.359 119.600 -0.367 0.000 2.535 42 M HA 0.661 5.142 4.480 0.002 0.000 0.314 42 M C 0.611 176.851 176.300 -0.100 0.000 1.153 42 M CA -0.468 54.603 55.300 -0.380 0.000 0.924 42 M CB 2.531 34.936 32.600 -0.326 0.000 1.710 42 M HN 0.907 nan 8.290 nan 0.000 0.451 43 G N 0.909 109.738 108.800 0.048 0.000 2.441 43 G HA2 0.334 4.295 3.960 0.002 0.000 0.225 43 G HA3 0.334 4.295 3.960 0.002 0.000 0.225 43 G C -2.886 172.377 174.900 0.605 0.000 1.200 43 G CA -0.681 44.717 45.100 0.497 0.000 0.947 43 G HN 0.733 nan 8.290 nan 0.000 0.484 44 W N -0.101 121.485 121.300 0.477 0.000 3.097 44 W HA 0.746 5.407 4.660 0.002 0.000 0.335 44 W C -1.862 174.861 176.519 0.339 0.000 1.114 44 W CA -0.878 56.636 57.345 0.283 0.000 1.231 44 W CB 2.033 31.535 29.460 0.071 0.000 1.388 44 W HN 0.592 nan 8.180 nan 0.000 0.485 45 L N 6.323 127.354 121.223 -0.320 0.000 2.436 45 L HA 0.322 4.663 4.340 0.002 0.000 0.268 45 L C 1.169 177.615 176.870 -0.708 0.000 0.974 45 L CA -0.472 54.201 54.840 -0.278 0.000 0.826 45 L CB 1.255 43.198 42.059 -0.193 0.000 1.291 45 L HN 0.731 nan 8.230 nan 0.000 0.406 46 H N 3.783 122.630 119.070 -0.371 0.000 2.495 46 H HA -0.114 4.443 4.556 0.001 0.000 0.287 46 H C 1.246 176.598 175.328 0.040 0.000 1.033 46 H CA 1.018 56.898 56.048 -0.281 0.000 1.307 46 H CB -0.022 29.840 29.762 0.167 0.000 1.401 46 H HN 0.844 nan 8.280 nan 0.000 0.555 47 W N 2.546 123.576 121.300 -0.451 0.000 2.311 47 W HA -0.216 4.445 4.660 0.002 0.000 0.326 47 W C 2.217 178.708 176.519 -0.046 0.000 1.239 47 W CA 1.859 59.031 57.345 -0.289 0.000 1.258 47 W CB -0.244 29.047 29.460 -0.281 0.000 1.165 47 W HN 0.256 nan 8.180 nan 0.000 0.466 48 E N 0.816 120.938 120.200 -0.130 0.000 2.097 48 E HA -0.289 4.062 4.350 0.002 0.000 0.196 48 E C 2.127 178.564 176.600 -0.271 0.000 1.000 48 E CA 1.873 58.145 56.400 -0.213 0.000 0.804 48 E CB -0.360 29.302 29.700 -0.064 0.000 0.740 48 E HN 0.115 nan 8.360 nan 0.000 0.454 49 R N -0.877 119.487 120.500 -0.226 0.000 2.075 49 R HA -0.012 4.329 4.340 0.002 0.000 0.226 49 R C 1.983 177.995 176.300 -0.480 0.000 1.114 49 R CA 1.405 57.301 56.100 -0.339 0.000 0.972 49 R CB -0.499 29.568 30.300 -0.388 0.000 0.869 49 R HN 0.178 nan 8.270 nan 0.000 0.437 50 F N -1.095 118.815 119.950 -0.067 0.000 2.712 50 F HA 0.383 4.911 4.527 0.002 0.000 0.297 50 F C 1.092 176.818 175.800 -0.122 0.000 1.114 50 F CA 0.133 58.115 58.000 -0.029 0.000 1.305 50 F CB 0.127 39.156 39.000 0.048 0.000 1.086 50 F HN -0.134 nan 8.300 nan 0.000 0.599 51 M N -1.230 118.257 119.600 -0.189 0.000 7.319 51 M HA -0.399 4.082 4.480 0.002 0.000 0.134 51 M C 0.243 176.451 176.300 -0.154 0.000 0.480 51 M CA 1.415 56.220 55.300 -0.826 0.000 1.311 51 M CB -1.283 30.874 32.600 -0.737 0.000 0.421 51 M HN 0.153 nan 8.290 nan 0.000 0.325 52 c N 2.367 120.947 118.600 -0.034 0.000 2.438 52 c HA 0.367 4.938 4.570 0.002 0.000 0.366 52 c C 0.113 174.321 174.090 0.196 0.000 1.390 52 c CA -0.529 55.985 56.329 0.308 0.000 1.725 52 c CB -1.915 40.881 42.510 0.476 0.000 2.664 52 c HN 0.458 nan 8.230 nan 0.000 0.578 53 N N 1.423 120.204 118.700 0.135 0.000 2.399 53 N HA 0.194 4.935 4.740 0.002 0.000 0.259 53 N C 0.549 176.121 175.510 0.104 0.000 1.160 53 N CA 0.124 53.233 53.050 0.100 0.000 0.946 53 N CB 0.447 38.984 38.487 0.083 0.000 1.156 53 N HN 0.629 nan 8.380 nan 0.000 0.489 54 L N 1.045 122.333 121.223 0.110 0.000 2.640 54 L HA 0.262 4.603 4.340 0.002 0.000 0.230 54 L C 0.378 177.289 176.870 0.068 0.000 1.123 54 L CA -0.065 54.840 54.840 0.107 0.000 0.900 54 L CB 0.081 42.232 42.059 0.153 0.000 1.146 54 L HN 0.335 nan 8.230 nan 0.000 0.484 55 D N -0.101 120.330 120.400 0.051 0.000 2.522 55 D HA 0.132 4.773 4.640 0.002 0.000 0.218 55 D C 0.841 177.151 176.300 0.017 0.000 1.149 55 D CA -0.170 53.849 54.000 0.033 0.000 0.981 55 D CB 0.695 41.512 40.800 0.028 0.000 1.041 55 D HN 0.107 nan 8.370 nan 0.000 0.518 56 c N 2.062 120.666 118.600 0.008 0.000 2.481 56 c HA 0.014 4.585 4.570 0.002 0.000 0.275 56 c C 2.390 176.475 174.090 -0.007 0.000 1.419 56 c CA -0.129 56.194 56.329 -0.009 0.000 1.773 56 c CB -0.359 42.135 42.510 -0.027 0.000 1.862 56 c HN 0.635 nan 8.230 nan 0.000 0.530 57 Q N 0.932 120.732 119.800 0.001 0.000 1.990 57 Q HA -0.134 4.206 4.340 0.002 0.000 0.200 57 Q C 2.051 178.051 176.000 -0.000 0.000 0.980 57 Q CA 1.444 57.247 55.803 0.000 0.000 0.832 57 Q CB -0.057 28.684 28.738 0.005 0.000 0.897 57 Q HN 0.629 nan 8.270 nan 0.000 0.427 58 E N 0.178 120.380 120.200 0.003 0.000 2.250 58 E HA -0.021 4.329 4.350 0.002 0.000 0.192 58 E C 0.047 176.647 176.600 0.000 0.000 0.986 58 E CA 0.565 56.965 56.400 0.001 0.000 0.849 58 E CB 0.425 30.126 29.700 0.001 0.000 0.797 58 E HN 0.375 nan 8.360 nan 0.000 0.482 59 E N 1.119 121.321 120.200 0.004 0.000 3.651 59 E HA 0.143 4.493 4.350 0.002 0.000 0.220 59 E C -2.103 174.501 176.600 0.006 0.000 1.222 59 E CA -1.321 55.084 56.400 0.008 0.000 1.114 59 E CB 1.308 31.017 29.700 0.016 0.000 1.278 59 E HN 0.031 nan 8.360 nan 0.000 0.412 60 P HA -0.126 nan 4.420 nan 0.000 0.220 60 P C 0.566 177.853 177.300 -0.022 0.000 1.148 60 P CA 0.961 64.050 63.100 -0.018 0.000 0.803 60 P CB 0.475 32.163 31.700 -0.019 0.000 0.782 61 D N -0.576 119.827 120.400 0.006 0.000 2.348 61 D HA -0.002 4.639 4.640 0.002 0.000 0.211 61 D C 1.366 177.705 176.300 0.064 0.000 0.998 61 D CA 1.007 55.022 54.000 0.025 0.000 0.873 61 D CB 0.232 41.066 40.800 0.057 0.000 0.925 61 D HN 0.318 nan 8.370 nan 0.000 0.524 62 S N -0.555 115.196 115.700 0.084 0.000 2.893 62 S HA 0.075 4.546 4.470 0.002 0.000 0.258 62 S C 0.789 175.464 174.600 0.125 0.000 1.034 62 S CA -0.711 57.618 58.200 0.215 0.000 1.167 62 S CB -0.942 62.449 63.200 0.319 0.000 1.137 62 S HN 0.266 nan 8.310 nan 0.000 0.650 63 c N 2.064 120.671 118.600 0.012 0.000 2.604 63 c HA 0.685 5.256 4.570 0.002 0.000 0.396 63 c C 0.670 174.701 174.090 -0.098 0.000 1.282 63 c CA -1.235 55.087 56.329 -0.011 0.000 2.292 63 c CB -0.774 41.728 42.510 -0.014 0.000 2.633 63 c HN 0.463 nan 8.230 nan 0.000 0.620 64 I N 4.684 125.219 120.570 -0.058 0.000 2.471 64 I HA 0.240 4.411 4.170 0.002 0.000 0.294 64 I C 0.894 176.946 176.117 -0.107 0.000 1.123 64 I CA 1.110 62.373 61.300 -0.063 0.000 1.336 64 I CB -1.146 36.896 38.000 0.070 0.000 1.430 64 I HN 1.032 nan 8.210 nan 0.000 0.533 65 S N 4.204 119.742 115.700 -0.270 0.000 2.661 65 S HA 0.430 4.901 4.470 0.002 0.000 0.285 65 S C 0.793 175.008 174.600 -0.641 0.000 1.138 65 S CA -0.742 57.064 58.200 -0.658 0.000 0.855 65 S CB 2.172 65.144 63.200 -0.381 0.000 1.136 65 S HN 0.620 nan 8.310 nan 0.000 0.484 66 E N 1.036 120.706 120.200 -0.883 0.000 2.110 66 E HA -0.201 4.150 4.350 0.002 0.000 0.193 66 E C 1.678 178.214 176.600 -0.107 0.000 0.988 66 E CA 1.085 57.349 56.400 -0.226 0.000 0.804 66 E CB -0.299 29.343 29.700 -0.097 0.000 0.745 66 E HN 0.672 nan 8.360 nan 0.000 0.458 67 K N 0.493 120.777 120.400 -0.194 0.000 2.057 67 K HA -0.170 4.151 4.320 0.002 0.000 0.207 67 K C 2.206 178.700 176.600 -0.178 0.000 1.049 67 K CA 1.103 57.284 56.287 -0.176 0.000 0.931 67 K CB -0.147 32.254 32.500 -0.165 0.000 0.714 67 K HN 0.145 nan 8.250 nan 0.000 0.440 68 L N 0.509 121.592 121.223 -0.233 0.000 2.012 68 L HA -0.149 4.191 4.340 0.002 0.000 0.210 68 L C 1.839 178.463 176.870 -0.410 0.000 1.073 68 L CA 1.802 56.407 54.840 -0.391 0.000 0.748 68 L CB -0.542 41.149 42.059 -0.613 0.000 0.891 68 L HN 0.161 nan 8.230 nan 0.000 0.431 69 F N -1.328 118.519 119.950 -0.170 0.000 2.325 69 F HA -0.137 4.391 4.527 0.002 0.000 0.299 69 F C 2.310 178.054 175.800 -0.093 0.000 1.090 69 F CA 1.133 59.068 58.000 -0.108 0.000 1.392 69 F CB -0.506 38.516 39.000 0.037 0.000 1.053 69 F HN 0.064 nan 8.300 nan 0.000 0.521 70 M N -0.379 119.254 119.600 0.056 0.000 2.132 70 M HA -0.167 4.314 4.480 0.002 0.000 0.263 70 M C 2.032 178.359 176.300 0.045 0.000 1.065 70 M CA 1.585 56.915 55.300 0.050 0.000 1.122 70 M CB -0.496 31.948 32.600 -0.260 0.000 1.365 70 M HN 0.112 nan 8.290 nan 0.000 0.411 71 E N 0.243 120.392 120.200 -0.085 0.000 2.058 71 E HA -0.195 4.156 4.350 0.002 0.000 0.194 71 E C 2.073 178.578 176.600 -0.157 0.000 0.997 71 E CA 1.227 57.561 56.400 -0.110 0.000 0.801 71 E CB -0.145 29.464 29.700 -0.151 0.000 0.746 71 E HN 0.424 nan 8.360 nan 0.000 0.450 72 M N 0.438 119.862 119.600 -0.293 0.000 2.159 72 M HA -0.118 4.363 4.480 0.002 0.000 0.263 72 M C 2.446 178.577 176.300 -0.281 0.000 1.063 72 M CA 1.273 56.293 55.300 -0.467 0.000 1.110 72 M CB -1.158 30.885 32.600 -0.929 0.000 1.374 72 M HN 0.119 nan 8.290 nan 0.000 0.411 73 A N 0.220 122.972 122.820 -0.114 0.000 1.877 73 A HA -0.182 4.139 4.320 0.002 0.000 0.216 73 A C 2.106 179.674 177.584 -0.026 0.000 1.186 73 A CA 1.832 53.853 52.037 -0.026 0.000 0.620 73 A CB -0.761 18.285 19.000 0.078 0.000 0.822 73 A HN 0.543 nan 8.150 nan 0.000 0.443 74 E N -0.244 119.965 120.200 0.014 0.000 2.070 74 E HA -0.211 4.140 4.350 0.002 0.000 0.197 74 E C 1.949 178.550 176.600 0.002 0.000 1.004 74 E CA 1.537 57.942 56.400 0.008 0.000 0.805 74 E CB -0.326 29.397 29.700 0.039 0.000 0.744 74 E HN 0.621 nan 8.360 nan 0.000 0.451 75 L N 0.039 121.254 121.223 -0.014 0.000 2.093 75 L HA -0.141 4.200 4.340 0.002 0.000 0.208 75 L C 2.520 179.488 176.870 0.162 0.000 1.085 75 L CA 0.734 55.596 54.840 0.037 0.000 0.755 75 L CB -0.231 41.819 42.059 -0.015 0.000 0.904 75 L HN 0.224 nan 8.230 nan 0.000 0.435 76 M N -0.960 118.695 119.600 0.091 0.000 2.202 76 M HA -0.213 4.268 4.480 0.002 0.000 0.262 76 M C 2.113 178.553 176.300 0.233 0.000 1.063 76 M CA 1.456 56.887 55.300 0.218 0.000 1.097 76 M CB -0.287 32.353 32.600 0.066 0.000 1.382 76 M HN 0.128 nan 8.290 nan 0.000 0.413 77 V N -0.578 119.401 119.914 0.107 0.000 2.256 77 V HA -0.182 3.939 4.120 0.002 0.000 0.240 77 V C 2.374 178.496 176.094 0.047 0.000 1.036 77 V CA 1.965 64.302 62.300 0.063 0.000 1.008 77 V CB -1.113 30.716 31.823 0.009 0.000 0.648 77 V HN 0.570 nan 8.190 nan 0.000 0.453 78 S N -0.026 115.695 115.700 0.036 0.000 2.442 78 S HA -0.174 4.297 4.470 0.002 0.000 0.236 78 S C 1.554 176.149 174.600 -0.009 0.000 1.007 78 S CA 1.385 59.591 58.200 0.009 0.000 0.965 78 S CB -0.347 62.857 63.200 0.006 0.000 0.773 78 S HN 0.603 nan 8.310 nan 0.000 0.504 79 E N 0.648 120.856 120.200 0.013 0.000 2.474 79 E HA 0.262 4.612 4.350 0.002 0.000 0.195 79 E C 1.280 177.670 176.600 -0.349 0.000 1.039 79 E CA 0.482 56.816 56.400 -0.110 0.000 0.881 79 E CB 0.151 29.870 29.700 0.032 0.000 0.970 79 E HN 0.696 nan 8.360 nan 0.000 0.486 80 G N 0.823 109.509 108.800 -0.190 0.000 2.143 80 G HA2 -0.276 3.685 3.960 0.002 0.000 0.249 80 G HA3 -0.276 3.685 3.960 0.002 0.000 0.249 80 G C 0.752 175.557 174.900 -0.158 0.000 0.981 80 G CA 0.390 45.380 45.100 -0.184 0.000 0.665 80 G HN 0.325 nan 8.290 nan 0.000 0.528 81 W N 0.323 121.670 121.300 0.079 0.000 2.381 81 W HA 0.080 4.741 4.660 0.001 0.000 0.301 81 W C 2.577 179.232 176.519 0.226 0.000 1.205 81 W CA 1.557 59.007 57.345 0.176 0.000 1.285 81 W CB -0.201 29.308 29.460 0.081 0.000 1.133 81 W HN 0.345 nan 8.180 nan 0.000 0.521 82 K N 0.644 121.245 120.400 0.334 0.000 2.063 82 K HA -0.222 4.098 4.320 0.002 0.000 0.208 82 K C 1.293 177.972 176.600 0.133 0.000 1.048 82 K CA 2.195 58.607 56.287 0.209 0.000 0.928 82 K CB -0.302 32.275 32.500 0.127 0.000 0.713 82 K HN 0.009 nan 8.250 nan 0.000 0.442 83 D N 0.166 120.619 120.400 0.089 0.000 2.144 83 D HA -0.100 4.541 4.640 0.002 0.000 0.200 83 D C 1.680 178.001 176.300 0.035 0.000 0.978 83 D CA 1.302 55.325 54.000 0.039 0.000 0.833 83 D CB -0.135 40.666 40.800 0.003 0.000 0.961 83 D HN 0.359 nan 8.370 nan 0.000 0.470 84 A N -0.584 122.277 122.820 0.068 0.000 2.067 84 A HA 0.279 4.599 4.320 0.002 0.000 0.219 84 A C 1.928 179.495 177.584 -0.028 0.000 1.158 84 A CA 1.832 53.902 52.037 0.054 0.000 0.661 84 A CB -0.184 18.913 19.000 0.161 0.000 0.801 84 A HN 0.343 nan 8.150 nan 0.000 0.452 85 G N -3.483 105.318 108.800 0.002 0.000 2.318 85 G HA2 -0.134 3.827 3.960 0.002 0.000 0.172 85 G HA3 -0.134 3.827 3.960 0.002 0.000 0.172 85 G C -0.112 174.744 174.900 -0.074 0.000 1.002 85 G CA -0.164 44.882 45.100 -0.091 0.000 0.697 85 G HN 0.311 nan 8.290 nan 0.000 0.483 86 Y N 2.174 122.572 120.300 0.164 0.000 2.539 86 Y HA 0.437 4.987 4.550 0.001 0.000 0.352 86 Y C 1.375 177.386 175.900 0.184 0.000 1.004 86 Y CA 0.552 58.764 58.100 0.187 0.000 1.278 86 Y CB 0.701 39.315 38.460 0.256 0.000 1.136 86 Y HN 0.483 nan 8.280 nan 0.000 0.528 87 E N 0.735 121.115 120.200 0.299 0.000 2.676 87 E HA 0.133 4.484 4.350 0.002 0.000 0.222 87 E C -1.196 175.436 176.600 0.053 0.000 0.968 87 E CA -0.287 56.205 56.400 0.153 0.000 1.090 87 E CB 0.223 29.945 29.700 0.036 0.000 1.066 87 E HN 0.512 nan 8.360 nan 0.000 0.496 88 Y N 1.339 121.807 120.300 0.281 0.000 2.369 88 Y HA 0.335 4.886 4.550 0.002 0.000 0.337 88 Y C -0.557 175.585 175.900 0.403 0.000 0.961 88 Y CA -1.272 57.033 58.100 0.342 0.000 1.186 88 Y CB 1.462 40.198 38.460 0.460 0.000 1.139 88 Y HN 0.114 nan 8.280 nan 0.000 0.494 89 L N 5.123 126.583 121.223 0.395 0.000 2.295 89 L HA 0.454 4.795 4.340 0.002 0.000 0.288 89 L C -0.962 176.181 176.870 0.454 0.000 1.079 89 L CA -0.254 54.850 54.840 0.439 0.000 0.830 89 L CB -0.335 41.889 42.059 0.276 0.000 1.200 89 L HN 0.680 nan 8.230 nan 0.000 0.438 90 C N 5.857 125.503 119.300 0.577 0.000 2.322 90 C HA 0.528 4.989 4.460 0.002 0.000 0.324 90 C C 0.331 175.602 174.990 0.469 0.000 1.284 90 C CA -1.224 58.020 59.018 0.377 0.000 1.606 90 C CB 0.376 28.246 27.740 0.216 0.000 2.251 90 C HN 0.665 nan 8.230 nan 0.000 0.502 91 I N 3.210 123.888 120.570 0.180 0.000 2.371 91 I HA 0.178 4.349 4.170 0.002 0.000 0.290 91 I C 0.835 177.111 176.117 0.265 0.000 1.028 91 I CA 0.481 61.899 61.300 0.196 0.000 1.345 91 I CB 0.246 37.973 38.000 -0.454 0.000 1.407 91 I HN 0.707 nan 8.210 nan 0.000 0.501 92 D N 3.946 124.543 120.400 0.328 0.000 2.406 92 D HA 0.056 4.697 4.640 0.002 0.000 0.288 92 D C -0.262 176.039 176.300 0.001 0.000 1.186 92 D CA -0.304 53.666 54.000 -0.049 0.000 1.098 92 D CB 0.740 41.280 40.800 -0.433 0.000 1.160 92 D HN 0.430 nan 8.370 nan 0.000 0.561 93 D N -1.156 118.911 120.400 -0.555 0.000 2.360 93 D HA 0.066 4.707 4.640 0.002 0.000 0.242 93 D C 0.124 176.554 176.300 0.217 0.000 1.184 93 D CA 0.008 53.710 54.000 -0.497 0.000 0.930 93 D CB 0.423 40.759 40.800 -0.773 0.000 1.161 93 D HN 0.523 nan 8.370 nan 0.000 0.447 94 c N 1.431 120.050 118.600 0.032 0.000 4.507 94 c HA -0.115 4.456 4.570 0.002 0.000 0.285 94 c C 1.619 175.667 174.090 -0.071 0.000 1.335 94 c CA 0.080 56.324 56.329 -0.143 0.000 1.953 94 c CB -2.482 40.192 42.510 0.273 0.000 1.262 94 c HN 0.764 nan 8.230 nan 0.000 0.776 95 W N 0.475 121.709 121.300 -0.109 0.000 2.704 95 W HA 0.323 4.984 4.660 0.001 0.000 0.266 95 W C 0.951 177.309 176.519 -0.270 0.000 1.266 95 W CA 0.596 57.851 57.345 -0.150 0.000 1.377 95 W CB -0.832 28.408 29.460 -0.368 0.000 1.082 95 W HN 0.576 nan 8.180 nan 0.000 0.608 96 M N 1.817 120.754 119.600 -1.105 0.000 2.291 96 M HA 0.707 5.188 4.480 0.002 0.000 0.324 96 M C 0.222 176.183 176.300 -0.567 0.000 1.148 96 M CA -0.456 54.232 55.300 -1.020 0.000 1.104 96 M CB 1.048 32.806 32.600 -1.404 0.000 1.483 96 M HN -0.153 nan 8.290 nan 0.000 0.467 97 A N 1.968 124.630 122.820 -0.262 0.000 2.386 97 A HA 0.448 4.769 4.320 0.002 0.000 0.246 97 A C -1.823 175.773 177.584 0.020 0.000 1.089 97 A CA -1.309 50.685 52.037 -0.072 0.000 0.790 97 A CB -0.698 18.298 19.000 -0.007 0.000 1.042 97 A HN 0.780 nan 8.150 nan 0.000 0.497 98 P HA -0.013 nan 4.420 nan 0.000 0.222 98 P C 0.079 177.422 177.300 0.072 0.000 1.147 98 P CA 1.174 64.394 63.100 0.199 0.000 0.790 98 P CB 0.286 32.064 31.700 0.130 0.000 0.780 99 Q N -1.063 118.751 119.800 0.022 0.000 2.397 99 Q HA 0.398 4.739 4.340 0.002 0.000 0.275 99 Q C -0.408 175.565 176.000 -0.044 0.000 1.090 99 Q CA -0.763 55.030 55.803 -0.018 0.000 0.809 99 Q CB 1.603 30.337 28.738 -0.007 0.000 1.362 99 Q HN -0.096 nan 8.270 nan 0.000 0.431 100 R N 1.230 121.680 120.500 -0.083 0.000 2.594 100 R HA 0.170 4.511 4.340 0.002 0.000 0.272 100 R C -0.048 176.226 176.300 -0.043 0.000 1.074 100 R CA -0.353 55.688 56.100 -0.099 0.000 1.105 100 R CB 0.279 30.459 30.300 -0.200 0.000 1.008 100 R HN 0.714 nan 8.270 nan 0.000 0.472 101 D N 0.460 120.849 120.400 -0.018 0.000 2.393 101 D HA -0.082 4.559 4.640 0.002 0.000 0.246 101 D C 0.858 177.158 176.300 0.001 0.000 1.275 101 D CA -0.195 53.808 54.000 0.004 0.000 0.979 101 D CB 0.344 41.160 40.800 0.028 0.000 1.101 101 D HN 0.429 nan 8.370 nan 0.000 0.505 102 S N -0.877 114.828 115.700 0.009 0.000 2.419 102 S HA -0.203 4.268 4.470 0.002 0.000 0.235 102 S C 1.043 175.650 174.600 0.012 0.000 1.019 102 S CA 0.755 58.961 58.200 0.010 0.000 0.982 102 S CB -0.448 62.758 63.200 0.010 0.000 0.789 102 S HN 0.539 nan 8.310 nan 0.000 0.490 103 E N 1.166 121.372 120.200 0.010 0.000 2.403 103 E HA 0.236 4.586 4.350 0.002 0.000 0.187 103 E C 1.198 177.809 176.600 0.018 0.000 1.073 103 E CA 0.410 56.815 56.400 0.009 0.000 0.888 103 E CB -0.437 29.263 29.700 -0.000 0.000 1.035 103 E HN 0.711 nan 8.360 nan 0.000 0.471 104 G N 2.325 111.138 108.800 0.023 0.000 2.198 104 G HA2 -0.347 3.614 3.960 0.002 0.000 0.260 104 G HA3 -0.347 3.614 3.960 0.002 0.000 0.260 104 G C 0.194 175.051 174.900 -0.073 0.000 1.025 104 G CA 0.299 45.419 45.100 0.034 0.000 0.769 104 G HN 0.216 nan 8.290 nan 0.000 0.507 105 R N -0.897 119.562 120.500 -0.069 0.000 2.536 105 R HA 0.611 4.952 4.340 0.002 0.000 0.279 105 R C 0.764 177.020 176.300 -0.072 0.000 1.001 105 R CA -0.885 55.160 56.100 -0.092 0.000 1.027 105 R CB 0.978 31.246 30.300 -0.054 0.000 1.096 105 R HN 0.214 nan 8.270 nan 0.000 0.502 106 L N 2.629 123.823 121.223 -0.049 0.000 2.416 106 L HA 0.084 4.425 4.340 0.002 0.000 0.272 106 L C 0.282 177.284 176.870 0.220 0.000 1.161 106 L CA 0.332 55.197 54.840 0.041 0.000 0.845 106 L CB 0.308 42.455 42.059 0.146 0.000 1.119 106 L HN 0.379 nan 8.230 nan 0.000 0.464 107 Q N 2.459 122.328 119.800 0.116 0.000 2.333 107 Q HA 0.595 4.936 4.340 0.002 0.000 0.267 107 Q C -0.474 175.606 176.000 0.133 0.000 1.012 107 Q CA -0.890 55.025 55.803 0.187 0.000 0.824 107 Q CB 2.128 30.924 28.738 0.098 0.000 1.290 107 Q HN 0.736 nan 8.270 nan 0.000 0.449 108 A N 2.247 125.214 122.820 0.245 0.000 2.520 108 A HA 0.012 4.333 4.320 0.002 0.000 0.245 108 A C -0.198 177.469 177.584 0.137 0.000 1.072 108 A CA -0.110 52.028 52.037 0.169 0.000 0.761 108 A CB -0.110 18.908 19.000 0.029 0.000 1.004 108 A HN 0.831 nan 8.150 nan 0.000 0.499 109 D N 3.068 123.563 120.400 0.160 0.000 2.531 109 D HA 0.115 4.756 4.640 0.002 0.000 0.239 109 D C -1.440 174.967 176.300 0.179 0.000 1.144 109 D CA -0.605 53.488 54.000 0.155 0.000 0.869 109 D CB 0.773 41.678 40.800 0.175 0.000 1.160 109 D HN 0.241 nan 8.370 nan 0.000 0.484 110 P HA -0.164 nan 4.420 nan 0.000 0.216 110 P C 0.757 178.091 177.300 0.057 0.000 1.150 110 P CA 1.322 64.465 63.100 0.072 0.000 0.837 110 P CB 0.232 31.960 31.700 0.046 0.000 0.786 111 Q N -1.135 118.698 119.800 0.054 0.000 2.089 111 Q HA 0.049 4.390 4.340 0.002 0.000 0.195 111 Q C 2.214 178.212 176.000 -0.004 0.000 0.963 111 Q CA 1.183 56.999 55.803 0.022 0.000 0.834 111 Q CB -0.338 28.413 28.738 0.020 0.000 0.906 111 Q HN 0.191 nan 8.270 nan 0.000 0.452 112 R N -0.943 119.560 120.500 0.006 0.000 2.161 112 R HA 0.103 4.444 4.340 0.002 0.000 0.213 112 R C -0.081 175.969 176.300 -0.416 0.000 1.055 112 R CA 0.578 56.581 56.100 -0.163 0.000 0.996 112 R CB 0.357 30.594 30.300 -0.106 0.000 0.901 112 R HN 0.135 nan 8.270 nan 0.000 0.456 113 F N 0.742 120.715 119.950 0.038 0.000 2.564 113 F HA 0.298 4.825 4.527 0.001 0.000 0.329 113 F C -1.722 174.087 175.800 0.015 0.000 1.458 113 F CA -2.161 55.858 58.000 0.032 0.000 1.117 113 F CB 1.569 40.584 39.000 0.025 0.000 1.383 113 F HN -0.159 nan 8.300 nan 0.000 0.571 114 P HA -0.160 nan 4.420 nan 0.000 0.218 114 P C 0.812 178.048 177.300 -0.106 0.000 1.149 114 P CA 1.680 64.768 63.100 -0.019 0.000 0.817 114 P CB 0.103 31.739 31.700 -0.108 0.000 0.785 115 H N -0.862 118.219 119.070 0.017 0.000 2.539 115 H HA 0.365 4.922 4.556 0.001 0.000 0.267 115 H C 1.369 176.681 175.328 -0.026 0.000 0.982 115 H CA 0.706 56.750 56.048 -0.006 0.000 1.146 115 H CB -0.599 29.145 29.762 -0.029 0.000 1.382 115 H HN 0.197 nan 8.280 nan 0.000 0.577 116 G N 0.413 109.257 108.800 0.074 0.000 2.860 116 G HA2 -0.251 3.710 3.960 0.002 0.000 0.553 116 G HA3 -0.251 3.710 3.960 0.002 0.000 0.553 116 G C 0.687 175.442 174.900 -0.240 0.000 1.439 116 G CA -0.164 44.885 45.100 -0.085 0.000 0.879 116 G HN 0.151 nan 8.290 nan 0.000 0.545 117 I N 0.360 120.544 120.570 -0.644 0.000 2.353 117 I HA -0.042 4.129 4.170 0.002 0.000 0.248 117 I C 2.853 178.623 176.117 -0.577 0.000 1.119 117 I CA 1.866 62.679 61.300 -0.812 0.000 1.417 117 I CB -1.143 35.974 38.000 -1.473 0.000 1.078 117 I HN 0.728 nan 8.210 nan 0.000 0.421 118 R N 0.818 120.955 120.500 -0.606 0.000 2.091 118 R HA -0.198 4.143 4.340 0.002 0.000 0.238 118 R C 2.268 178.532 176.300 -0.059 0.000 1.136 118 R CA 1.563 57.548 56.100 -0.192 0.000 0.959 118 R CB -0.065 30.238 30.300 0.004 0.000 0.856 118 R HN 0.450 nan 8.270 nan 0.000 0.437 119 Q N 0.094 119.861 119.800 -0.055 0.000 2.079 119 Q HA -0.179 4.162 4.340 0.002 0.000 0.200 119 Q C 2.191 178.191 176.000 -0.000 0.000 0.974 119 Q CA 1.292 57.098 55.803 0.005 0.000 0.840 119 Q CB -0.103 28.654 28.738 0.032 0.000 0.898 119 Q HN 0.228 nan 8.270 nan 0.000 0.430 120 L N 0.768 121.961 121.223 -0.050 0.000 2.012 120 L HA -0.179 4.162 4.340 0.002 0.000 0.210 120 L C 2.159 179.005 176.870 -0.041 0.000 1.073 120 L CA 2.248 57.068 54.840 -0.035 0.000 0.748 120 L CB -0.901 41.115 42.059 -0.071 0.000 0.891 120 L HN 0.127 nan 8.230 nan 0.000 0.431 121 A N -0.375 122.374 122.820 -0.117 0.000 1.883 121 A HA -0.254 4.067 4.320 0.002 0.000 0.217 121 A C 2.095 179.551 177.584 -0.212 0.000 1.186 121 A CA 1.968 53.881 52.037 -0.206 0.000 0.624 121 A CB -0.877 18.071 19.000 -0.087 0.000 0.822 121 A HN 0.623 nan 8.150 nan 0.000 0.444 122 N N -1.242 117.472 118.700 0.023 0.000 2.069 122 N HA -0.209 4.532 4.740 0.002 0.000 0.191 122 N C 1.591 177.156 175.510 0.093 0.000 1.031 122 N CA 1.836 54.959 53.050 0.121 0.000 0.852 122 N CB -0.792 37.769 38.487 0.122 0.000 1.018 122 N HN 0.637 nan 8.380 nan 0.000 0.423 123 Y N 1.874 122.148 120.300 -0.042 0.000 2.114 123 Y HA -0.206 4.345 4.550 0.001 0.000 0.282 123 Y C 2.318 178.186 175.900 -0.053 0.000 1.165 123 Y CA 1.291 59.365 58.100 -0.043 0.000 1.148 123 Y CB -0.484 37.942 38.460 -0.057 0.000 0.972 123 Y HN -0.170 nan 8.280 nan 0.000 0.504 124 V N -0.159 119.714 119.914 -0.069 0.000 2.407 124 V HA -0.347 3.774 4.120 0.002 0.000 0.248 124 V C 2.047 178.048 176.094 -0.156 0.000 1.055 124 V CA 2.467 64.671 62.300 -0.158 0.000 1.049 124 V CB -0.819 30.907 31.823 -0.162 0.000 0.662 124 V HN 0.532 nan 8.190 nan 0.000 0.455 125 H N 0.312 119.357 119.070 -0.042 0.000 2.389 125 H HA -0.113 4.444 4.556 0.002 0.000 0.299 125 H C 2.488 177.775 175.328 -0.068 0.000 1.081 125 H CA 1.424 57.447 56.048 -0.042 0.000 1.345 125 H CB -0.039 29.717 29.762 -0.010 0.000 1.393 125 H HN 0.587 nan 8.280 nan 0.000 0.520 126 S N 0.607 116.317 115.700 0.016 0.000 2.447 126 S HA -0.086 4.385 4.470 0.002 0.000 0.233 126 S C 1.654 176.187 174.600 -0.111 0.000 1.006 126 S CA 0.767 58.936 58.200 -0.051 0.000 0.957 126 S CB 0.060 63.212 63.200 -0.080 0.000 0.773 126 S HN 0.214 nan 8.310 nan 0.000 0.507 127 K N 0.920 121.218 120.400 -0.172 0.000 2.444 127 K HA 0.234 4.555 4.320 0.002 0.000 0.193 127 K C 1.428 177.988 176.600 -0.068 0.000 1.024 127 K CA 0.624 56.818 56.287 -0.156 0.000 1.077 127 K CB -0.468 31.896 32.500 -0.227 0.000 0.833 127 K HN 0.621 nan 8.250 nan 0.000 0.517 128 G N 1.389 110.170 108.800 -0.032 0.000 2.143 128 G HA2 -0.260 3.701 3.960 0.002 0.000 0.249 128 G HA3 -0.260 3.701 3.960 0.002 0.000 0.249 128 G C 0.107 175.007 174.900 0.001 0.000 0.981 128 G CA 0.204 45.302 45.100 -0.003 0.000 0.665 128 G HN 0.219 nan 8.290 nan 0.000 0.528 129 L N -1.007 120.211 121.223 -0.009 0.000 2.416 129 L HA 0.767 5.108 4.340 0.002 0.000 0.263 129 L C 0.686 177.537 176.870 -0.032 0.000 1.065 129 L CA -1.041 53.781 54.840 -0.030 0.000 0.798 129 L CB 1.060 43.107 42.059 -0.021 0.000 1.267 129 L HN 0.014 nan 8.230 nan 0.000 0.467 130 K N 0.527 120.836 120.400 -0.153 0.000 2.267 130 K HA 0.612 4.933 4.320 0.002 0.000 0.246 130 K C -1.439 175.122 176.600 -0.066 0.000 0.954 130 K CA -0.723 55.465 56.287 -0.164 0.000 0.824 130 K CB 2.216 34.383 32.500 -0.556 0.000 1.167 130 K HN 0.183 nan 8.250 nan 0.000 0.431 131 L N 0.924 122.152 121.223 0.008 0.000 2.307 131 L HA 0.594 4.935 4.340 0.002 0.000 0.284 131 L C -0.422 176.533 176.870 0.142 0.000 1.023 131 L CA 0.155 55.016 54.840 0.035 0.000 0.810 131 L CB 1.535 43.529 42.059 -0.110 0.000 1.231 131 L HN 0.696 nan 8.230 nan 0.000 0.423 132 G N 5.104 113.996 108.800 0.153 0.000 2.416 132 G HA2 0.633 4.594 3.960 0.002 0.000 0.329 132 G HA3 0.633 4.594 3.960 0.002 0.000 0.329 132 G C -1.340 173.513 174.900 -0.077 0.000 1.173 132 G CA -0.412 44.757 45.100 0.116 0.000 0.929 132 G HN 0.719 nan 8.290 nan 0.000 0.475 133 I N 0.092 120.557 120.570 -0.174 0.000 3.108 133 I HA 0.718 4.889 4.170 0.002 0.000 0.312 133 I C -1.570 174.485 176.117 -0.102 0.000 1.095 133 I CA -1.566 59.529 61.300 -0.341 0.000 1.000 133 I CB 2.663 40.239 38.000 -0.707 0.000 1.229 133 I HN 0.540 nan 8.210 nan 0.000 0.454 134 Y N 3.899 124.151 120.300 -0.081 0.000 2.462 134 Y HA 0.813 5.364 4.550 0.002 0.000 0.346 134 Y C -0.816 175.351 175.900 0.446 0.000 0.976 134 Y CA -0.336 57.883 58.100 0.200 0.000 1.044 134 Y CB 1.621 40.228 38.460 0.244 0.000 1.230 134 Y HN 0.670 nan 8.280 nan 0.000 0.455 135 A N 4.092 126.866 122.820 -0.076 0.000 2.568 135 A HA 0.549 4.870 4.320 0.002 0.000 0.291 135 A C -2.078 175.325 177.584 -0.302 0.000 1.159 135 A CA -0.733 51.395 52.037 0.151 0.000 0.679 135 A CB 1.836 21.233 19.000 0.662 0.000 1.285 135 A HN 0.705 nan 8.150 nan 0.000 0.428 136 D N -0.357 119.919 120.400 -0.207 0.000 2.780 136 D HA 0.309 4.950 4.640 0.002 0.000 0.242 136 D C 0.327 176.205 176.300 -0.704 0.000 1.135 136 D CA -0.328 53.336 54.000 -0.561 0.000 0.859 136 D CB 2.488 43.150 40.800 -0.229 0.000 1.530 136 D HN 0.275 nan 8.370 nan 0.000 0.493 137 V N 3.313 122.514 119.914 -1.190 0.000 2.759 137 V HA 0.062 4.183 4.120 0.002 0.000 0.256 137 V C 1.186 177.190 176.094 -0.150 0.000 1.080 137 V CA 2.033 63.875 62.300 -0.763 0.000 1.101 137 V CB -0.244 30.918 31.823 -1.103 0.000 0.698 137 V HN 0.570 nan 8.190 nan 0.000 0.477 138 G N -1.078 107.606 108.800 -0.192 0.000 2.543 138 G HA2 0.101 4.062 3.960 0.002 0.000 0.267 138 G HA3 0.101 4.062 3.960 0.002 0.000 0.267 138 G C 0.595 175.497 174.900 0.003 0.000 1.406 138 G CA 0.060 45.111 45.100 -0.082 0.000 1.048 138 G HN 0.260 nan 8.290 nan 0.000 0.548 139 N N -0.429 118.253 118.700 -0.029 0.000 2.331 139 N HA 0.023 4.764 4.740 0.002 0.000 0.180 139 N C 0.427 175.903 175.510 -0.057 0.000 1.019 139 N CA 0.957 53.996 53.050 -0.019 0.000 0.881 139 N CB 0.067 38.505 38.487 -0.082 0.000 0.972 139 N HN 0.367 nan 8.380 nan 0.000 0.435 140 K N -0.698 119.663 120.400 -0.065 0.000 2.512 140 K HA 0.226 4.547 4.320 0.002 0.000 0.263 140 K C -0.434 176.234 176.600 0.114 0.000 0.966 140 K CA -0.637 55.593 56.287 -0.095 0.000 0.851 140 K CB 2.072 34.308 32.500 -0.440 0.000 1.395 140 K HN -0.052 nan 8.250 nan 0.000 0.440 141 T N -2.411 112.232 114.554 0.149 0.000 2.813 141 T HA 0.038 4.389 4.350 0.002 0.000 0.297 141 T C 1.418 176.318 174.700 0.333 0.000 1.036 141 T CA -0.497 61.762 62.100 0.266 0.000 1.044 141 T CB 0.510 69.619 68.868 0.401 0.000 0.993 141 T HN 0.680 nan 8.240 nan 0.000 0.535 142 c N 1.145 119.912 118.600 0.279 0.000 2.411 142 c HA 0.070 4.641 4.570 0.002 0.000 0.279 142 c C 3.091 177.328 174.090 0.244 0.000 1.288 142 c CA 0.849 57.305 56.329 0.212 0.000 1.764 142 c CB -1.995 40.562 42.510 0.079 0.000 1.974 142 c HN 1.006 nan 8.230 nan 0.000 0.498 143 A N -0.842 122.110 122.820 0.220 0.000 2.251 143 A HA 0.442 4.763 4.320 0.002 0.000 0.209 143 A C 1.775 179.366 177.584 0.012 0.000 1.187 143 A CA 1.267 53.430 52.037 0.211 0.000 0.823 143 A CB -0.541 18.679 19.000 0.367 0.000 0.846 143 A HN 1.199 nan 8.150 nan 0.000 0.486 144 G N -2.172 106.633 108.800 0.008 0.000 2.179 144 G HA2 -0.204 3.757 3.960 0.002 0.000 0.220 144 G HA3 -0.204 3.757 3.960 0.002 0.000 0.220 144 G C 0.006 174.694 174.900 -0.354 0.000 0.990 144 G CA -0.015 44.945 45.100 -0.234 0.000 0.646 144 G HN 0.275 nan 8.290 nan 0.000 0.517 145 F N 1.276 121.207 119.950 -0.031 0.000 2.375 145 F HA 0.537 5.065 4.527 0.001 0.000 0.313 145 F C -1.535 174.209 175.800 -0.094 0.000 1.176 145 F CA -2.223 55.733 58.000 -0.073 0.000 1.142 145 F CB 0.206 39.151 39.000 -0.092 0.000 1.275 145 F HN -0.197 nan 8.300 nan 0.000 0.544 146 P HA 0.053 nan 4.420 nan 0.000 0.261 146 P C -0.098 177.192 177.300 -0.016 0.000 1.183 146 P CA 0.209 63.289 63.100 -0.033 0.000 0.761 146 P CB 0.061 31.701 31.700 -0.100 0.000 0.785 147 G N 1.676 110.460 108.800 -0.026 0.000 2.547 147 G HA2 0.247 4.208 3.960 0.002 0.000 0.291 147 G HA3 0.247 4.208 3.960 0.002 0.000 0.291 147 G C 0.598 175.498 174.900 0.001 0.000 1.211 147 G CA -0.422 44.681 45.100 0.005 0.000 0.950 147 G HN 0.346 nan 8.290 nan 0.000 0.504 148 S N -0.723 115.006 115.700 0.048 0.000 2.556 148 S HA 0.130 4.601 4.470 0.002 0.000 0.216 148 S C 0.324 174.741 174.600 -0.304 0.000 0.970 148 S CA -0.568 57.647 58.200 0.024 0.000 0.912 148 S CB -0.212 63.183 63.200 0.325 0.000 0.790 148 S HN 0.433 nan 8.310 nan 0.000 0.504 149 F N 2.993 122.759 119.950 -0.308 0.000 2.602 149 F HA 0.394 4.922 4.527 0.002 0.000 0.385 149 F C 1.309 176.872 175.800 -0.395 0.000 1.063 149 F CA 0.662 58.394 58.000 -0.447 0.000 1.233 149 F CB -0.108 38.808 39.000 -0.140 0.000 1.067 149 F HN 0.292 nan 8.300 nan 0.000 0.564 150 G N 4.803 112.764 108.800 -1.398 0.000 2.153 150 G HA2 -0.362 3.599 3.960 0.002 0.000 0.252 150 G HA3 -0.362 3.599 3.960 0.002 0.000 0.252 150 G C -0.062 174.241 174.900 -0.995 0.000 0.994 150 G CA 0.598 45.041 45.100 -1.095 0.000 0.698 150 G HN 0.802 nan 8.290 nan 0.000 0.521 151 Y N -2.145 117.713 120.300 -0.737 0.000 2.791 151 Y HA 0.309 4.860 4.550 0.002 0.000 0.263 151 Y C 2.005 177.657 175.900 -0.414 0.000 1.089 151 Y CA -0.538 57.287 58.100 -0.459 0.000 1.253 151 Y CB -0.002 38.260 38.460 -0.330 0.000 1.360 151 Y HN 0.176 nan 8.280 nan 0.000 0.569 152 Y N 0.787 120.946 120.300 -0.235 0.000 2.069 152 Y HA -0.337 4.214 4.550 0.001 0.000 0.278 152 Y C 2.052 177.784 175.900 -0.280 0.000 1.175 152 Y CA 1.647 59.565 58.100 -0.302 0.000 1.134 152 Y CB -0.721 37.393 38.460 -0.576 0.000 0.965 152 Y HN 0.176 nan 8.280 nan 0.000 0.498 153 D N 0.092 120.418 120.400 -0.124 0.000 2.092 153 D HA -0.196 4.444 4.640 0.002 0.000 0.193 153 D C 2.317 178.538 176.300 -0.131 0.000 0.994 153 D CA 1.868 55.816 54.000 -0.088 0.000 0.828 153 D CB -0.454 40.317 40.800 -0.049 0.000 0.963 153 D HN 0.336 nan 8.370 nan 0.000 0.450 154 I N 1.434 121.922 120.570 -0.136 0.000 2.127 154 I HA -0.271 3.900 4.170 0.002 0.000 0.241 154 I C 2.038 177.994 176.117 -0.269 0.000 1.075 154 I CA 1.212 62.423 61.300 -0.149 0.000 1.334 154 I CB -0.207 37.763 38.000 -0.051 0.000 1.040 154 I HN -0.132 nan 8.210 nan 0.000 0.405 155 D N 0.967 121.187 120.400 -0.300 0.000 2.117 155 D HA -0.133 4.508 4.640 0.002 0.000 0.197 155 D C 2.254 178.042 176.300 -0.853 0.000 0.987 155 D CA 1.538 55.178 54.000 -0.600 0.000 0.829 155 D CB -0.306 40.258 40.800 -0.393 0.000 0.961 155 D HN 0.343 nan 8.370 nan 0.000 0.460 156 A N 0.898 123.470 122.820 -0.414 0.000 1.883 156 A HA -0.238 4.083 4.320 0.002 0.000 0.217 156 A C 2.120 179.569 177.584 -0.225 0.000 1.186 156 A CA 1.446 53.343 52.037 -0.233 0.000 0.624 156 A CB -0.501 18.419 19.000 -0.133 0.000 0.822 156 A HN 0.099 nan 8.150 nan 0.000 0.444 157 Q N -0.549 119.104 119.800 -0.244 0.000 2.084 157 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 157 Q C 2.284 178.102 176.000 -0.304 0.000 0.978 157 Q CA 2.074 57.753 55.803 -0.207 0.000 0.844 157 Q CB -0.914 27.723 28.738 -0.168 0.000 0.898 157 Q HN 0.749 nan 8.270 nan 0.000 0.426 158 T N 0.991 115.243 114.554 -0.503 0.000 2.720 158 T HA -0.121 4.230 4.350 0.002 0.000 0.268 158 T C 1.620 175.859 174.700 -0.768 0.000 1.037 158 T CA 1.234 62.872 62.100 -0.770 0.000 1.144 158 T CB -0.330 67.960 68.868 -0.963 0.000 0.864 158 T HN 0.098 nan 8.240 nan 0.000 0.444 159 F N 2.066 121.776 119.950 -0.401 0.000 2.075 159 F HA 0.123 4.650 4.527 0.002 0.000 0.297 159 F C 2.843 178.615 175.800 -0.047 0.000 1.113 159 F CA 0.118 58.024 58.000 -0.156 0.000 1.218 159 F CB -1.622 37.354 39.000 -0.041 0.000 0.984 159 F HN 0.163 nan 8.300 nan 0.000 0.472 160 A N 0.060 122.952 122.820 0.119 0.000 1.917 160 A HA -0.294 4.027 4.320 0.002 0.000 0.219 160 A C 1.979 179.606 177.584 0.073 0.000 1.182 160 A CA 2.220 54.309 52.037 0.086 0.000 0.633 160 A CB -1.239 17.779 19.000 0.031 0.000 0.819 160 A HN 0.407 nan 8.150 nan 0.000 0.448 161 D N -1.479 118.915 120.400 -0.010 0.000 2.104 161 D HA -0.205 4.436 4.640 0.002 0.000 0.194 161 D C 1.634 178.037 176.300 0.172 0.000 0.994 161 D CA 1.460 55.467 54.000 0.010 0.000 0.830 161 D CB -0.275 40.456 40.800 -0.114 0.000 0.959 161 D HN 0.556 nan 8.370 nan 0.000 0.452 162 W N 0.222 121.580 121.300 0.096 0.000 2.392 162 W HA 0.219 4.880 4.660 0.001 0.000 0.279 162 W C 1.801 178.385 176.519 0.108 0.000 1.225 162 W CA 1.625 59.024 57.345 0.091 0.000 1.233 162 W CB -0.838 28.672 29.460 0.083 0.000 1.122 162 W HN 0.342 nan 8.180 nan 0.000 0.561 163 G N -0.704 108.301 108.800 0.342 0.000 2.134 163 G HA2 -0.223 3.738 3.960 0.002 0.000 0.209 163 G HA3 -0.223 3.738 3.960 0.002 0.000 0.209 163 G C -0.048 175.045 174.900 0.322 0.000 0.993 163 G CA -0.141 45.149 45.100 0.317 0.000 0.669 163 G HN -0.007 nan 8.290 nan 0.000 0.519 164 V N 0.939 121.012 119.914 0.265 0.000 2.763 164 V HA 0.209 4.330 4.120 0.002 0.000 0.306 164 V C 1.065 177.277 176.094 0.197 0.000 1.059 164 V CA 1.162 63.570 62.300 0.180 0.000 1.138 164 V CB 1.205 33.097 31.823 0.114 0.000 0.940 164 V HN 0.378 nan 8.190 nan 0.000 0.489 165 D N 2.765 123.294 120.400 0.215 0.000 2.479 165 D HA 0.257 4.898 4.640 0.002 0.000 0.216 165 D C -0.001 176.502 176.300 0.339 0.000 1.110 165 D CA 0.304 54.478 54.000 0.290 0.000 0.841 165 D CB 1.496 42.493 40.800 0.328 0.000 1.040 165 D HN 0.369 nan 8.370 nan 0.000 0.505 166 L N 0.942 122.318 121.223 0.256 0.000 2.565 166 L HA 0.404 4.745 4.340 0.002 0.000 0.261 166 L C -2.276 174.646 176.870 0.087 0.000 0.932 166 L CA -0.868 54.095 54.840 0.205 0.000 0.878 166 L CB 2.491 44.702 42.059 0.253 0.000 1.333 166 L HN -0.231 nan 8.230 nan 0.000 0.409 167 L N 4.418 125.698 121.223 0.096 0.000 2.356 167 L HA 0.538 4.879 4.340 0.002 0.000 0.277 167 L C -0.862 176.082 176.870 0.123 0.000 0.996 167 L CA -0.137 54.735 54.840 0.053 0.000 0.822 167 L CB 1.532 43.629 42.059 0.063 0.000 1.256 167 L HN 0.634 nan 8.230 nan 0.000 0.413 168 K N 4.527 124.986 120.400 0.099 0.000 2.248 168 K HA 0.320 4.641 4.320 0.002 0.000 0.281 168 K C -1.654 175.035 176.600 0.149 0.000 1.054 168 K CA -0.454 55.906 56.287 0.122 0.000 0.903 168 K CB 0.561 33.140 32.500 0.131 0.000 1.077 168 K HN 0.531 nan 8.250 nan 0.000 0.474 169 F N 3.998 123.934 119.950 -0.024 0.000 2.403 169 F HA 0.269 4.797 4.527 0.002 0.000 0.355 169 F C -0.130 175.681 175.800 0.018 0.000 1.119 169 F CA -1.214 56.764 58.000 -0.037 0.000 1.007 169 F CB 0.975 40.044 39.000 0.115 0.000 1.194 169 F HN 0.541 nan 8.300 nan 0.000 0.443 170 D N 2.295 122.469 120.400 -0.377 0.000 2.277 170 D HA 0.403 5.043 4.640 0.002 0.000 0.250 170 D C 0.672 176.718 176.300 -0.422 0.000 1.032 170 D CA -0.200 53.662 54.000 -0.230 0.000 0.947 170 D CB 2.107 42.799 40.800 -0.180 0.000 1.159 170 D HN 0.718 nan 8.370 nan 0.000 0.460 171 G N 0.611 109.058 108.800 -0.588 0.000 3.434 171 G HA2 0.121 4.082 3.960 0.002 0.000 0.258 171 G HA3 0.121 4.082 3.960 0.002 0.000 0.258 171 G C 0.505 174.710 174.900 -1.157 0.000 1.128 171 G CA -0.111 44.424 45.100 -0.943 0.000 0.792 171 G HN 0.456 nan 8.290 nan 0.000 0.539 172 c N -0.041 118.107 118.600 -0.753 0.000 2.657 172 c HA 0.305 4.876 4.570 0.002 0.000 0.404 172 c C 0.596 174.560 174.090 -0.211 0.000 1.291 172 c CA -0.024 56.045 56.329 -0.433 0.000 2.218 172 c CB -0.743 41.646 42.510 -0.202 0.000 2.687 172 c HN 0.690 nan 8.230 nan 0.000 0.634 173 Y N -0.460 119.760 120.300 -0.133 0.000 3.037 173 Y HA -0.226 4.325 4.550 0.002 0.000 0.204 173 Y C 0.606 176.405 175.900 -0.168 0.000 1.275 173 Y CA 0.381 58.411 58.100 -0.117 0.000 1.066 173 Y CB -1.665 36.736 38.460 -0.098 0.000 1.305 173 Y HN 0.742 nan 8.280 nan 0.000 0.499 174 C N 2.095 121.339 119.300 -0.094 0.000 2.298 174 C HA 0.378 4.839 4.460 0.002 0.000 0.323 174 C C 1.500 176.426 174.990 -0.106 0.000 1.284 174 C CA -0.352 58.583 59.018 -0.138 0.000 1.577 174 C CB -0.023 27.621 27.740 -0.159 0.000 2.249 174 C HN 0.643 nan 8.230 nan 0.000 0.497 175 D N 3.199 123.517 120.400 -0.136 0.000 2.234 175 D HA 0.029 4.670 4.640 0.002 0.000 0.205 175 D C 0.716 176.966 176.300 -0.083 0.000 0.962 175 D CA 1.029 54.973 54.000 -0.094 0.000 0.855 175 D CB 0.029 40.763 40.800 -0.110 0.000 0.951 175 D HN 0.587 nan 8.370 nan 0.000 0.500 176 S N -1.538 114.095 115.700 -0.112 0.000 2.618 176 S HA 0.424 4.895 4.470 0.002 0.000 0.277 176 S C 0.514 175.025 174.600 -0.149 0.000 1.138 176 S CA -0.975 57.150 58.200 -0.126 0.000 0.844 176 S CB 1.033 64.165 63.200 -0.112 0.000 1.127 176 S HN 0.015 nan 8.310 nan 0.000 0.474 177 L N 1.099 122.187 121.223 -0.224 0.000 2.217 177 L HA -0.015 4.326 4.340 0.002 0.000 0.211 177 L C 2.499 179.282 176.870 -0.145 0.000 1.107 177 L CA 1.059 55.770 54.840 -0.214 0.000 0.783 177 L CB -0.541 41.286 42.059 -0.387 0.000 0.919 177 L HN 0.779 nan 8.230 nan 0.000 0.442 178 E N 0.125 120.246 120.200 -0.133 0.000 2.072 178 E HA -0.185 4.166 4.350 0.002 0.000 0.191 178 E C 1.560 178.114 176.600 -0.077 0.000 0.985 178 E CA 0.958 57.306 56.400 -0.087 0.000 0.801 178 E CB -0.379 29.284 29.700 -0.061 0.000 0.750 178 E HN 0.592 nan 8.360 nan 0.000 0.452 179 N N 1.103 119.762 118.700 -0.068 0.000 2.142 179 N HA -0.126 4.615 4.740 0.002 0.000 0.186 179 N C 2.120 177.588 175.510 -0.071 0.000 1.023 179 N CA 0.617 53.651 53.050 -0.026 0.000 0.852 179 N CB -0.184 38.269 38.487 -0.057 0.000 0.998 179 N HN 0.061 nan 8.380 nan 0.000 0.424 180 L N 1.615 122.768 121.223 -0.117 0.000 1.990 180 L HA -0.194 4.147 4.340 0.002 0.000 0.213 180 L C 2.328 179.015 176.870 -0.305 0.000 1.072 180 L CA 1.880 56.631 54.840 -0.148 0.000 0.755 180 L CB -0.788 41.220 42.059 -0.086 0.000 0.889 180 L HN 0.092 nan 8.230 nan 0.000 0.432 181 A N -0.681 121.934 122.820 -0.342 0.000 1.851 181 A HA -0.273 4.047 4.320 0.002 0.000 0.216 181 A C 2.014 179.310 177.584 -0.480 0.000 1.195 181 A CA 2.117 53.839 52.037 -0.526 0.000 0.622 181 A CB -1.147 17.780 19.000 -0.120 0.000 0.831 181 A HN 0.565 nan 8.150 nan 0.000 0.444 182 D N -0.393 119.856 120.400 -0.252 0.000 2.116 182 D HA -0.106 4.535 4.640 0.002 0.000 0.193 182 D C 2.079 178.229 176.300 -0.250 0.000 0.998 182 D CA 1.605 55.488 54.000 -0.194 0.000 0.836 182 D CB -0.923 39.841 40.800 -0.060 0.000 0.951 182 D HN 0.446 nan 8.370 nan 0.000 0.449 183 G N -0.386 108.261 108.800 -0.255 0.000 2.476 183 G HA2 -0.313 3.648 3.960 0.002 0.000 0.218 183 G HA3 -0.313 3.648 3.960 0.002 0.000 0.218 183 G C 1.480 176.065 174.900 -0.525 0.000 1.164 183 G CA 0.767 45.573 45.100 -0.491 0.000 0.768 183 G HN 0.272 nan 8.290 nan 0.000 0.560 184 Y N 0.912 120.975 120.300 -0.396 0.000 2.200 184 Y HA -0.009 4.542 4.550 0.002 0.000 0.290 184 Y C 2.930 178.694 175.900 -0.227 0.000 1.137 184 Y CA 1.598 59.551 58.100 -0.245 0.000 1.163 184 Y CB -0.063 37.998 38.460 -0.664 0.000 0.988 184 Y HN 0.132 nan 8.280 nan 0.000 0.518 185 K N -1.111 119.076 120.400 -0.354 0.000 2.057 185 K HA -0.227 4.094 4.320 0.002 0.000 0.207 185 K C 1.932 178.400 176.600 -0.221 0.000 1.049 185 K CA 1.694 57.694 56.287 -0.478 0.000 0.931 185 K CB -0.363 31.745 32.500 -0.652 0.000 0.714 185 K HN 0.464 nan 8.250 nan 0.000 0.440 186 H N -0.103 118.752 119.070 -0.358 0.000 2.293 186 H HA -0.140 4.417 4.556 0.001 0.000 0.300 186 H C 2.216 177.347 175.328 -0.329 0.000 1.082 186 H CA 1.703 57.552 56.048 -0.332 0.000 1.308 186 H CB 0.124 29.614 29.762 -0.454 0.000 1.375 186 H HN 0.013 nan 8.280 nan 0.000 0.495 187 M N 0.009 119.427 119.600 -0.304 0.000 2.149 187 M HA -0.177 4.304 4.480 0.002 0.000 0.261 187 M C 2.518 178.528 176.300 -0.483 0.000 1.064 187 M CA 1.569 56.623 55.300 -0.410 0.000 1.102 187 M CB -0.534 31.660 32.600 -0.677 0.000 1.369 187 M HN 0.179 nan 8.290 nan 0.000 0.408 188 S N -0.252 115.189 115.700 -0.432 0.000 2.359 188 S HA -0.133 4.338 4.470 0.002 0.000 0.224 188 S C 1.808 176.310 174.600 -0.164 0.000 1.035 188 S CA 1.695 59.654 58.200 -0.401 0.000 1.018 188 S CB -0.397 62.903 63.200 0.166 0.000 0.876 188 S HN 0.609 nan 8.310 nan 0.000 0.448 189 L N 0.735 121.932 121.223 -0.043 0.000 2.179 189 L HA 0.090 4.430 4.340 0.002 0.000 0.208 189 L C 2.885 179.736 176.870 -0.033 0.000 1.096 189 L CA 0.894 55.728 54.840 -0.010 0.000 0.779 189 L CB -0.714 41.350 42.059 0.008 0.000 0.922 189 L HN 0.355 nan 8.230 nan 0.000 0.443 190 A N 0.645 123.449 122.820 -0.026 0.000 1.908 190 A HA -0.162 4.159 4.320 0.002 0.000 0.218 190 A C 2.284 179.824 177.584 -0.074 0.000 1.181 190 A CA 1.473 53.500 52.037 -0.018 0.000 0.627 190 A CB -0.648 18.351 19.000 -0.002 0.000 0.818 190 A HN 0.343 nan 8.150 nan 0.000 0.445 191 L N -0.324 120.817 121.223 -0.138 0.000 2.027 191 L HA -0.190 4.151 4.340 0.002 0.000 0.206 191 L C 2.632 179.465 176.870 -0.061 0.000 1.074 191 L CA 1.464 56.236 54.840 -0.114 0.000 0.745 191 L CB -0.632 41.309 42.059 -0.197 0.000 0.898 191 L HN 0.552 nan 8.230 nan 0.000 0.433 192 N N 0.701 119.364 118.700 -0.062 0.000 2.149 192 N HA -0.221 4.520 4.740 0.002 0.000 0.188 192 N C 1.978 177.478 175.510 -0.015 0.000 1.019 192 N CA 1.397 54.432 53.050 -0.025 0.000 0.857 192 N CB 0.054 38.532 38.487 -0.016 0.000 0.997 192 N HN 0.302 nan 8.380 nan 0.000 0.426 193 R N -0.127 120.360 120.500 -0.021 0.000 2.148 193 R HA -0.069 4.272 4.340 0.002 0.000 0.227 193 R C 2.180 178.471 176.300 -0.016 0.000 1.103 193 R CA 1.631 57.721 56.100 -0.016 0.000 0.983 193 R CB -0.396 29.893 30.300 -0.017 0.000 0.874 193 R HN 0.460 nan 8.270 nan 0.000 0.451 194 T N -3.085 111.458 114.554 -0.018 0.000 2.962 194 T HA -0.016 4.335 4.350 0.002 0.000 0.270 194 T C 1.599 176.299 174.700 -0.000 0.000 1.088 194 T CA 1.201 63.292 62.100 -0.014 0.000 1.127 194 T CB 0.043 68.903 68.868 -0.013 0.000 0.883 194 T HN 0.433 nan 8.240 nan 0.000 0.493 195 G N 1.302 110.105 108.800 0.004 0.000 2.225 195 G HA2 -0.307 3.654 3.960 0.002 0.000 0.254 195 G HA3 -0.307 3.654 3.960 0.002 0.000 0.254 195 G C 0.208 175.122 174.900 0.023 0.000 0.988 195 G CA 0.223 45.330 45.100 0.012 0.000 0.625 195 G HN 0.871 nan 8.290 nan 0.000 0.527 196 R N 1.075 121.593 120.500 0.031 0.000 2.410 196 R HA 0.537 4.878 4.340 0.002 0.000 0.288 196 R C 0.151 176.488 176.300 0.062 0.000 1.051 196 R CA 0.005 56.135 56.100 0.049 0.000 1.021 196 R CB 0.387 30.724 30.300 0.063 0.000 1.032 196 R HN 0.134 nan 8.270 nan 0.000 0.481 197 S N 4.638 120.383 115.700 0.075 0.000 2.481 197 S HA 0.205 4.676 4.470 0.002 0.000 0.282 197 S C -0.157 174.522 174.600 0.132 0.000 1.243 197 S CA 0.036 58.295 58.200 0.098 0.000 1.078 197 S CB -0.028 63.236 63.200 0.105 0.000 0.916 197 S HN 0.402 nan 8.310 nan 0.000 0.495 198 I N 3.417 124.066 120.570 0.131 0.000 2.468 198 I HA 0.221 4.392 4.170 0.002 0.000 0.285 198 I C -0.473 175.749 176.117 0.175 0.000 1.039 198 I CA -0.895 60.501 61.300 0.159 0.000 1.074 198 I CB 1.912 39.988 38.000 0.126 0.000 1.228 198 I HN 0.216 nan 8.210 nan 0.000 0.436 199 V N 6.403 126.435 119.914 0.198 0.000 2.450 199 V HA -0.087 4.034 4.120 0.002 0.000 0.281 199 V C -0.500 175.691 176.094 0.161 0.000 1.019 199 V CA 0.255 62.647 62.300 0.153 0.000 1.062 199 V CB -0.207 31.666 31.823 0.084 0.000 0.979 199 V HN 0.435 nan 8.190 nan 0.000 0.477 200 Y N 4.940 125.232 120.300 -0.014 0.000 2.369 200 Y HA 0.512 5.063 4.550 0.002 0.000 0.337 200 Y C 0.316 176.188 175.900 -0.047 0.000 0.961 200 Y CA -0.625 57.480 58.100 0.008 0.000 1.186 200 Y CB 1.530 40.032 38.460 0.070 0.000 1.139 200 Y HN 0.577 nan 8.280 nan 0.000 0.494 201 S N 6.120 121.667 115.700 -0.255 0.000 2.456 201 S HA 0.640 5.111 4.470 0.002 0.000 0.316 201 S C -1.256 173.281 174.600 -0.104 0.000 1.089 201 S CA -0.476 57.592 58.200 -0.220 0.000 1.101 201 S CB -0.309 62.889 63.200 -0.002 0.000 0.995 201 S HN 0.712 nan 8.310 nan 0.000 0.468 202 c N 3.965 122.561 118.600 -0.006 0.000 2.322 202 c HA 0.460 5.031 4.570 0.002 0.000 0.324 202 c C 1.580 175.784 174.090 0.190 0.000 1.284 202 c CA -0.773 55.624 56.329 0.113 0.000 1.606 202 c CB 0.740 43.250 42.510 -0.001 0.000 2.251 202 c HN 0.920 nan 8.230 nan 0.000 0.502 203 S N 1.169 117.028 115.700 0.265 0.000 2.603 203 S HA -0.074 4.397 4.470 0.002 0.000 0.220 203 S C 1.617 176.372 174.600 0.259 0.000 0.967 203 S CA -0.112 58.280 58.200 0.320 0.000 0.920 203 S CB -0.192 63.286 63.200 0.463 0.000 0.773 203 S HN 0.923 nan 8.310 nan 0.000 0.529 204 W N 4.186 125.185 121.300 -0.502 0.000 2.286 204 W HA -0.234 4.427 4.660 0.001 0.000 0.341 204 W C -1.562 174.828 176.519 -0.215 0.000 1.359 204 W CA 1.987 58.910 57.345 -0.703 0.000 1.269 204 W CB -2.064 26.796 29.460 -1.000 0.000 1.123 204 W HN 0.239 nan 8.180 nan 0.000 0.467 205 P HA -0.104 nan 4.420 nan 0.000 0.218 205 P C 1.548 178.941 177.300 0.154 0.000 1.149 205 P CA 3.055 66.082 63.100 -0.122 0.000 0.817 205 P CB -0.478 31.085 31.700 -0.228 0.000 0.785 206 A N -0.486 122.439 122.820 0.174 0.000 1.908 206 A HA -0.204 4.117 4.320 0.002 0.000 0.218 206 A C 2.034 179.616 177.584 -0.003 0.000 1.181 206 A CA 1.502 53.562 52.037 0.039 0.000 0.627 206 A CB -1.913 17.034 19.000 -0.088 0.000 0.818 206 A HN 0.169 nan 8.150 nan 0.000 0.445 207 Y N -1.843 118.536 120.300 0.131 0.000 2.511 207 Y HA 0.115 4.666 4.550 0.002 0.000 0.279 207 Y C 2.155 178.132 175.900 0.128 0.000 1.157 207 Y CA 1.072 59.244 58.100 0.119 0.000 1.300 207 Y CB -0.030 38.491 38.460 0.101 0.000 1.052 207 Y HN 0.443 nan 8.280 nan 0.000 0.529 208 M N -1.817 117.927 119.600 0.241 0.000 2.394 208 M HA 0.021 4.502 4.480 0.002 0.000 0.266 208 M C 1.333 177.694 176.300 0.101 0.000 1.098 208 M CA 1.425 56.803 55.300 0.129 0.000 1.149 208 M CB -0.294 32.328 32.600 0.036 0.000 1.369 208 M HN 0.266 nan 8.290 nan 0.000 0.450 209 W N 1.359 122.712 121.300 0.088 0.000 2.338 209 W HA -0.102 4.560 4.660 0.002 0.000 0.304 209 W C -0.839 175.754 176.519 0.122 0.000 1.212 209 W CA 0.956 58.364 57.345 0.105 0.000 1.264 209 W CB -1.548 27.959 29.460 0.079 0.000 1.142 209 W HN 0.194 nan 8.180 nan 0.000 0.512 210 P HA -0.037 nan 4.420 nan 0.000 0.269 210 P C 0.042 177.505 177.300 0.273 0.000 1.461 210 P CA 1.252 64.506 63.100 0.256 0.000 0.809 210 P CB -0.621 31.185 31.700 0.177 0.000 1.503 211 F N -0.669 119.348 119.950 0.112 0.000 2.157 211 F HA 0.199 4.727 4.527 0.002 0.000 0.277 211 F C 0.122 175.943 175.800 0.036 0.000 0.904 211 F CA -0.064 57.975 58.000 0.065 0.000 1.121 211 F CB 0.820 39.848 39.000 0.046 0.000 1.195 211 F HN -0.191 nan 8.300 nan 0.000 0.726 212 Q N 0.793 120.779 119.800 0.310 0.000 2.648 212 Q HA 0.351 4.692 4.340 0.002 0.000 0.300 212 Q C -1.576 174.297 176.000 -0.211 0.000 0.954 212 Q CA -1.189 54.681 55.803 0.113 0.000 0.757 212 Q CB 1.909 30.781 28.738 0.223 0.000 1.482 212 Q HN -0.046 nan 8.270 nan 0.000 0.437 213 K N 1.661 121.898 120.400 -0.272 0.000 2.383 213 K HA 0.274 4.595 4.320 0.002 0.000 0.286 213 K C -2.288 174.008 176.600 -0.507 0.000 1.051 213 K CA -1.171 54.793 56.287 -0.537 0.000 0.974 213 K CB 0.381 32.733 32.500 -0.247 0.000 0.968 213 K HN 0.353 nan 8.250 nan 0.000 0.475 214 P HA 0.029 nan 4.420 nan 0.000 0.275 214 P C -0.957 175.972 177.300 -0.619 0.000 1.228 214 P CA -0.477 62.175 63.100 -0.747 0.000 0.786 214 P CB 0.542 31.574 31.700 -1.113 0.000 0.927 215 N N 1.630 119.984 118.700 -0.576 0.000 2.469 215 N HA 0.071 4.811 4.740 0.002 0.000 0.239 215 N C 0.146 175.312 175.510 -0.574 0.000 1.053 215 N CA 0.008 52.812 53.050 -0.411 0.000 0.937 215 N CB -0.093 38.233 38.487 -0.268 0.000 1.163 215 N HN 0.305 nan 8.380 nan 0.000 0.509 216 Y N 1.557 121.619 120.300 -0.396 0.000 2.395 216 Y HA -0.075 4.476 4.550 0.002 0.000 0.293 216 Y C 2.251 177.893 175.900 -0.431 0.000 1.123 216 Y CA 0.937 58.737 58.100 -0.500 0.000 1.227 216 Y CB 0.059 38.299 38.460 -0.367 0.000 1.012 216 Y HN 0.440 nan 8.280 nan 0.000 0.552 217 T N -0.246 114.223 114.554 -0.140 0.000 2.684 217 T HA -0.270 4.081 4.350 0.002 0.000 0.267 217 T C 1.765 176.368 174.700 -0.161 0.000 1.036 217 T CA 1.806 63.831 62.100 -0.125 0.000 1.148 217 T CB -0.241 68.580 68.868 -0.079 0.000 0.863 217 T HN 0.432 nan 8.240 nan 0.000 0.436 218 E N 0.326 120.411 120.200 -0.191 0.000 2.051 218 E HA -0.097 4.254 4.350 0.002 0.000 0.192 218 E C 2.188 178.685 176.600 -0.172 0.000 0.991 218 E CA 0.934 57.267 56.400 -0.112 0.000 0.799 218 E CB -0.194 29.437 29.700 -0.115 0.000 0.748 218 E HN 0.485 nan 8.360 nan 0.000 0.449 219 I N 0.921 121.136 120.570 -0.590 0.000 2.315 219 I HA -0.264 3.907 4.170 0.002 0.000 0.248 219 I C 2.732 178.618 176.117 -0.385 0.000 1.117 219 I CA 1.320 62.162 61.300 -0.764 0.000 1.404 219 I CB -0.252 36.963 38.000 -1.308 0.000 1.071 219 I HN 0.111 nan 8.210 nan 0.000 0.419 220 R N 0.948 121.182 120.500 -0.443 0.000 2.189 220 R HA -0.144 4.197 4.340 0.002 0.000 0.218 220 R C 2.009 178.313 176.300 0.006 0.000 1.074 220 R CA 1.132 57.145 56.100 -0.144 0.000 0.991 220 R CB -0.331 29.921 30.300 -0.079 0.000 0.883 220 R HN 0.399 nan 8.270 nan 0.000 0.457 221 Q N -0.435 119.319 119.800 -0.075 0.000 2.124 221 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 221 Q C 0.669 176.536 176.000 -0.223 0.000 0.977 221 Q CA 1.677 57.355 55.803 -0.208 0.000 0.850 221 Q CB 0.090 28.587 28.738 -0.402 0.000 0.901 221 Q HN 0.542 nan 8.270 nan 0.000 0.429 222 Y N -2.497 117.907 120.300 0.173 0.000 2.445 222 Y HA 0.198 4.749 4.550 0.001 0.000 0.247 222 Y C 0.299 176.460 175.900 0.435 0.000 1.129 222 Y CA -0.559 57.719 58.100 0.297 0.000 1.251 222 Y CB 1.012 39.713 38.460 0.401 0.000 1.176 222 Y HN -0.021 nan 8.280 nan 0.000 0.522 223 c N -0.194 118.692 118.600 0.477 0.000 2.626 223 c HA 0.238 4.809 4.570 0.002 0.000 0.310 223 c C 1.191 175.511 174.090 0.383 0.000 1.191 223 c CA -0.999 55.598 56.329 0.447 0.000 1.517 223 c CB 1.295 44.072 42.510 0.444 0.000 2.102 223 c HN 0.469 nan 8.230 nan 0.000 0.479 224 N N -0.103 118.717 118.700 0.200 0.000 2.207 224 N HA 0.008 4.749 4.740 0.002 0.000 0.182 224 N C -0.140 175.393 175.510 0.040 0.000 1.020 224 N CA 1.063 54.166 53.050 0.089 0.000 0.858 224 N CB 0.104 38.600 38.487 0.015 0.000 0.991 224 N HN 0.891 nan 8.380 nan 0.000 0.427 225 H N -2.797 116.340 119.070 0.113 0.000 3.008 225 H HA 0.534 5.091 4.556 0.002 0.000 0.354 225 H C -1.790 173.587 175.328 0.082 0.000 1.252 225 H CA -1.446 54.514 56.048 -0.148 0.000 1.117 225 H CB 0.349 30.079 29.762 -0.053 0.000 1.857 225 H HN 0.126 nan 8.280 nan 0.000 0.547 226 W N -0.304 121.178 121.300 0.303 0.000 2.957 226 W HA 0.675 5.336 4.660 0.001 0.000 0.336 226 W C -1.078 175.564 176.519 0.205 0.000 1.087 226 W CA -1.368 56.090 57.345 0.188 0.000 1.235 226 W CB 1.170 30.698 29.460 0.112 0.000 1.399 226 W HN 0.522 nan 8.180 nan 0.000 0.480 227 R N 2.026 122.738 120.500 0.354 0.000 2.389 227 R HA 0.197 4.538 4.340 0.002 0.000 0.295 227 R C 0.430 176.850 176.300 0.200 0.000 1.075 227 R CA 0.010 56.263 56.100 0.256 0.000 1.005 227 R CB 0.567 31.004 30.300 0.228 0.000 0.987 227 R HN 0.735 nan 8.270 nan 0.000 0.452 228 N N 1.066 119.794 118.700 0.046 0.000 2.299 228 N HA 0.097 4.838 4.740 0.002 0.000 0.187 228 N C -0.896 174.044 175.510 -0.950 0.000 1.099 228 N CA 0.141 52.974 53.050 -0.363 0.000 0.867 228 N CB 0.453 38.620 38.487 -0.533 0.000 0.974 228 N HN 0.255 nan 8.380 nan 0.000 0.477 229 F N -0.743 119.069 119.950 -0.231 0.000 2.577 229 F HA 0.518 5.045 4.527 0.002 0.000 0.318 229 F C 1.059 176.732 175.800 -0.212 0.000 1.065 229 F CA -1.136 56.686 58.000 -0.297 0.000 0.929 229 F CB 1.090 39.937 39.000 -0.255 0.000 1.237 229 F HN -0.206 nan 8.300 nan 0.000 0.468 230 A N 0.798 123.599 122.820 -0.031 0.000 1.849 230 A HA -0.036 4.285 4.320 0.002 0.000 0.217 230 A C 0.258 177.840 177.584 -0.003 0.000 1.202 230 A CA 2.539 54.499 52.037 -0.128 0.000 0.629 230 A CB -0.761 18.181 19.000 -0.097 0.000 0.834 230 A HN 0.860 nan 8.150 nan 0.000 0.447 231 D N -4.135 116.298 120.400 0.056 0.000 2.946 231 D HA 0.619 5.260 4.640 0.002 0.000 0.337 231 D C -0.609 175.735 176.300 0.073 0.000 1.332 231 D CA -0.335 53.725 54.000 0.100 0.000 0.935 231 D CB 0.802 41.689 40.800 0.145 0.000 1.440 231 D HN 0.386 nan 8.370 nan 0.000 0.540 232 I N -0.645 119.982 120.570 0.095 0.000 3.095 232 I HA 0.588 4.759 4.170 0.002 0.000 0.310 232 I C -1.976 174.174 176.117 0.054 0.000 1.196 232 I CA -0.635 60.690 61.300 0.041 0.000 0.985 232 I CB 2.095 40.128 38.000 0.055 0.000 1.250 232 I HN 0.736 nan 8.210 nan 0.000 0.446 233 D N 2.192 122.599 120.400 0.011 0.000 2.652 233 D HA 0.219 4.860 4.640 0.002 0.000 0.285 233 D C -1.099 175.196 176.300 -0.009 0.000 1.173 233 D CA -0.452 53.552 54.000 0.007 0.000 0.981 233 D CB 0.673 41.480 40.800 0.012 0.000 1.440 233 D HN 0.251 nan 8.370 nan 0.000 0.485 234 D N -0.291 120.107 120.400 -0.003 0.000 2.671 234 D HA 0.266 4.907 4.640 0.002 0.000 0.228 234 D C -0.859 175.459 176.300 0.030 0.000 1.102 234 D CA 0.244 54.249 54.000 0.008 0.000 1.044 234 D CB -0.825 40.000 40.800 0.041 0.000 1.113 234 D HN 0.481 nan 8.370 nan 0.000 0.480 235 S N 0.647 116.365 115.700 0.029 0.000 2.537 235 S HA 0.148 4.619 4.470 0.002 0.000 0.270 235 S C 0.701 175.369 174.600 0.113 0.000 1.142 235 S CA -1.051 57.189 58.200 0.068 0.000 0.870 235 S CB 0.536 63.760 63.200 0.040 0.000 1.112 235 S HN 0.394 nan 8.310 nan 0.000 0.466 236 W N 3.428 124.699 121.300 -0.047 0.000 2.363 236 W HA -0.174 4.487 4.660 0.001 0.000 0.296 236 W C 1.660 178.154 176.519 -0.041 0.000 1.212 236 W CA 1.836 59.150 57.345 -0.050 0.000 1.260 236 W CB -0.174 29.260 29.460 -0.043 0.000 1.131 236 W HN 0.971 nan 8.180 nan 0.000 0.530 237 K N 0.850 121.187 120.400 -0.107 0.000 2.074 237 K HA -0.275 4.046 4.320 0.002 0.000 0.209 237 K C 2.323 178.775 176.600 -0.248 0.000 1.048 237 K CA 2.428 58.584 56.287 -0.218 0.000 0.926 237 K CB -0.769 31.684 32.500 -0.078 0.000 0.713 237 K HN 0.018 nan 8.250 nan 0.000 0.444 238 S N -0.300 115.301 115.700 -0.165 0.000 2.371 238 S HA -0.037 4.434 4.470 0.002 0.000 0.224 238 S C 1.843 176.315 174.600 -0.213 0.000 1.029 238 S CA 1.032 59.132 58.200 -0.167 0.000 0.978 238 S CB -0.267 62.874 63.200 -0.098 0.000 0.833 238 S HN 0.341 nan 8.310 nan 0.000 0.466 239 I N 1.772 122.226 120.570 -0.193 0.000 2.142 239 I HA -0.157 4.014 4.170 0.002 0.000 0.240 239 I C 2.440 178.376 176.117 -0.301 0.000 1.078 239 I CA 1.499 62.711 61.300 -0.147 0.000 1.343 239 I CB -1.300 36.670 38.000 -0.050 0.000 1.046 239 I HN 0.364 nan 8.210 nan 0.000 0.405 240 K N 0.653 120.676 120.400 -0.629 0.000 2.032 240 K HA -0.200 4.121 4.320 0.002 0.000 0.209 240 K C 2.369 178.797 176.600 -0.287 0.000 1.048 240 K CA 1.922 57.859 56.287 -0.583 0.000 0.927 240 K CB -0.271 31.752 32.500 -0.796 0.000 0.712 240 K HN 0.232 nan 8.250 nan 0.000 0.441 241 S N 1.093 116.629 115.700 -0.274 0.000 2.370 241 S HA -0.158 4.313 4.470 0.002 0.000 0.226 241 S C 1.980 176.471 174.600 -0.181 0.000 1.033 241 S CA 1.114 59.204 58.200 -0.183 0.000 1.011 241 S CB -0.238 62.843 63.200 -0.199 0.000 0.852 241 S HN 0.220 nan 8.310 nan 0.000 0.457 242 I N 1.047 121.399 120.570 -0.362 0.000 2.142 242 I HA -0.171 4.000 4.170 0.002 0.000 0.240 242 I C 2.387 178.497 176.117 -0.012 0.000 1.078 242 I CA 1.222 62.209 61.300 -0.521 0.000 1.343 242 I CB -0.369 37.311 38.000 -0.534 0.000 1.046 242 I HN 0.322 nan 8.210 nan 0.000 0.405 243 L N 0.277 121.491 121.223 -0.016 0.000 2.012 243 L HA -0.283 4.058 4.340 0.002 0.000 0.210 243 L C 2.201 179.253 176.870 0.304 0.000 1.073 243 L CA 1.457 56.357 54.840 0.101 0.000 0.748 243 L CB -0.765 41.283 42.059 -0.018 0.000 0.891 243 L HN 0.301 nan 8.230 nan 0.000 0.431 244 D N -1.179 119.343 120.400 0.204 0.000 2.144 244 D HA -0.218 4.423 4.640 0.002 0.000 0.200 244 D C 1.735 178.204 176.300 0.281 0.000 0.978 244 D CA 1.041 55.173 54.000 0.220 0.000 0.833 244 D CB -0.273 40.590 40.800 0.105 0.000 0.961 244 D HN 0.431 nan 8.370 nan 0.000 0.470 245 W N 1.809 123.199 121.300 0.149 0.000 2.358 245 W HA -0.205 4.455 4.660 0.001 0.000 0.303 245 W C 2.156 178.800 176.519 0.208 0.000 1.208 245 W CA 2.069 59.515 57.345 0.169 0.000 1.274 245 W CB -0.310 29.333 29.460 0.306 0.000 1.138 245 W HN -0.157 nan 8.180 nan 0.000 0.515 246 T N 0.106 115.047 114.554 0.645 0.000 2.708 246 T HA -0.271 4.080 4.350 0.002 0.000 0.266 246 T C 1.977 176.777 174.700 0.166 0.000 1.037 246 T CA 2.476 64.848 62.100 0.453 0.000 1.146 246 T CB -0.967 68.216 68.868 0.525 0.000 0.865 246 T HN 0.332 nan 8.240 nan 0.000 0.435 247 S N 1.534 117.366 115.700 0.220 0.000 2.368 247 S HA -0.109 4.362 4.470 0.002 0.000 0.225 247 S C 1.830 176.388 174.600 -0.070 0.000 1.030 247 S CA 0.840 59.031 58.200 -0.015 0.000 0.999 247 S CB -1.080 62.100 63.200 -0.033 0.000 0.844 247 S HN 0.415 nan 8.310 nan 0.000 0.459 248 F N 3.479 123.330 119.950 -0.165 0.000 2.095 248 F HA -0.059 4.469 4.527 0.001 0.000 0.298 248 F C 1.858 177.456 175.800 -0.337 0.000 1.104 248 F CA 1.666 59.522 58.000 -0.240 0.000 1.232 248 F CB -0.317 38.524 39.000 -0.265 0.000 0.987 248 F HN 0.203 nan 8.300 nan 0.000 0.475 249 N N 0.681 119.177 118.700 -0.340 0.000 2.313 249 N HA -0.043 4.698 4.740 0.002 0.000 0.207 249 N C 1.458 176.785 175.510 -0.306 0.000 1.141 249 N CA 0.480 53.255 53.050 -0.459 0.000 0.830 249 N CB -0.050 37.838 38.487 -0.999 0.000 1.008 249 N HN 0.644 nan 8.380 nan 0.000 0.481 250 Q N 0.423 120.086 119.800 -0.228 0.000 2.226 250 Q HA -0.075 4.266 4.340 0.002 0.000 0.204 250 Q C 1.087 177.000 176.000 -0.144 0.000 0.975 250 Q CA 0.979 56.697 55.803 -0.142 0.000 0.866 250 Q CB 0.009 28.677 28.738 -0.117 0.000 0.915 250 Q HN 0.078 nan 8.270 nan 0.000 0.440 251 E N 1.343 121.436 120.200 -0.178 0.000 2.110 251 E HA -0.137 4.214 4.350 0.002 0.000 0.193 251 E C 1.983 178.508 176.600 -0.125 0.000 0.988 251 E CA 1.028 57.336 56.400 -0.153 0.000 0.804 251 E CB -0.027 29.575 29.700 -0.164 0.000 0.745 251 E HN 0.460 nan 8.360 nan 0.000 0.458 252 R N 0.033 120.457 120.500 -0.127 0.000 2.119 252 R HA 0.007 4.348 4.340 0.002 0.000 0.222 252 R C 2.460 178.615 176.300 -0.242 0.000 1.088 252 R CA 1.168 57.198 56.100 -0.117 0.000 0.984 252 R CB -0.002 30.291 30.300 -0.012 0.000 0.884 252 R HN 0.274 nan 8.270 nan 0.000 0.447 253 I N -4.249 116.174 120.570 -0.245 0.000 3.883 253 I HA 0.096 4.267 4.170 0.002 0.000 0.305 253 I C 1.594 177.668 176.117 -0.072 0.000 1.247 253 I CA 0.107 61.224 61.300 -0.304 0.000 1.350 253 I CB 0.083 37.946 38.000 -0.229 0.000 1.194 253 I HN -0.248 nan 8.210 nan 0.000 0.441 254 V N 2.317 122.218 119.914 -0.021 0.000 2.261 254 V HA -0.239 3.882 4.120 0.002 0.000 0.246 254 V C 2.094 178.228 176.094 0.066 0.000 1.047 254 V CA 2.489 64.826 62.300 0.062 0.000 1.015 254 V CB -0.786 31.080 31.823 0.072 0.000 0.642 254 V HN 0.431 nan 8.190 nan 0.000 0.446 255 D N -0.166 120.243 120.400 0.014 0.000 2.312 255 D HA -0.093 4.548 4.640 0.002 0.000 0.211 255 D C 2.001 178.318 176.300 0.028 0.000 0.964 255 D CA 1.357 55.367 54.000 0.017 0.000 0.877 255 D CB -0.028 40.762 40.800 -0.018 0.000 0.924 255 D HN 0.476 nan 8.370 nan 0.000 0.515 256 V N -0.683 119.252 119.914 0.035 0.000 3.041 256 V HA 0.206 4.327 4.120 0.002 0.000 0.260 256 V C 0.912 177.101 176.094 0.158 0.000 1.105 256 V CA 0.571 62.912 62.300 0.069 0.000 1.125 256 V CB -0.512 31.335 31.823 0.041 0.000 0.730 256 V HN 0.042 nan 8.190 nan 0.000 0.479 257 A N -0.063 122.862 122.820 0.174 0.000 2.371 257 A HA 0.757 5.078 4.320 0.002 0.000 0.257 257 A C 0.555 178.107 177.584 -0.052 0.000 1.089 257 A CA 0.519 52.632 52.037 0.126 0.000 0.794 257 A CB 0.025 19.154 19.000 0.216 0.000 1.029 257 A HN 1.608 nan 8.150 nan 0.000 0.488 258 G N 0.304 108.849 108.800 -0.425 0.000 2.313 258 G HA2 0.472 4.433 3.960 0.002 0.000 0.296 258 G HA3 0.472 4.433 3.960 0.002 0.000 0.296 258 G C -3.521 170.704 174.900 -1.124 0.000 1.356 258 G CA -0.806 43.985 45.100 -0.514 0.000 0.833 258 G HN 0.495 nan 8.290 nan 0.000 0.552 259 P HA 0.253 nan 4.420 nan 0.000 0.259 259 P C 1.133 178.214 177.300 -0.366 0.000 1.163 259 P CA 2.374 65.297 63.100 -0.294 0.000 0.760 259 P CB 0.659 32.362 31.700 0.005 0.000 0.762 260 G N 2.184 110.806 108.800 -0.297 0.000 2.199 260 G HA2 -0.104 3.857 3.960 0.002 0.000 0.254 260 G HA3 -0.104 3.857 3.960 0.002 0.000 0.254 260 G C 0.368 175.115 174.900 -0.254 0.000 0.982 260 G CA -0.223 44.782 45.100 -0.158 0.000 0.632 260 G HN 0.954 nan 8.290 nan 0.000 0.529 261 G N -0.818 107.572 108.800 -0.684 0.000 2.417 261 G HA2 0.520 4.481 3.960 0.002 0.000 0.282 261 G HA3 0.520 4.481 3.960 0.002 0.000 0.282 261 G C -0.783 173.603 174.900 -0.857 0.000 1.388 261 G CA -0.467 44.380 45.100 -0.422 0.000 1.276 261 G HN 0.482 nan 8.290 nan 0.000 0.602 262 W N 1.153 122.081 121.300 -0.619 0.000 2.781 262 W HA 0.489 5.150 4.660 0.002 0.000 0.345 262 W C 0.068 175.872 176.519 -1.191 0.000 1.085 262 W CA -1.164 55.815 57.345 -0.611 0.000 1.198 262 W CB 1.625 30.912 29.460 -0.289 0.000 1.423 262 W HN 0.230 nan 8.180 nan 0.000 0.532 263 N N 2.102 120.593 118.700 -0.347 0.000 2.497 263 N HA 0.020 4.761 4.740 0.002 0.000 0.271 263 N C -1.168 174.258 175.510 -0.139 0.000 1.142 263 N CA 0.220 53.118 53.050 -0.253 0.000 0.965 263 N CB 1.021 39.590 38.487 0.136 0.000 1.077 263 N HN 0.394 nan 8.380 nan 0.000 0.462 264 D N 2.351 122.707 120.400 -0.073 0.000 2.472 264 D HA 0.234 4.875 4.640 0.002 0.000 0.234 264 D C -1.905 174.471 176.300 0.127 0.000 1.088 264 D CA -1.979 52.041 54.000 0.032 0.000 0.882 264 D CB 1.283 42.146 40.800 0.105 0.000 1.037 264 D HN 0.264 nan 8.370 nan 0.000 0.520 265 P HA 0.141 nan 4.420 nan 0.000 0.255 265 P C -0.322 177.156 177.300 0.297 0.000 1.301 265 P CA -0.030 63.134 63.100 0.106 0.000 0.817 265 P CB 0.330 31.779 31.700 -0.419 0.000 1.259 266 D N -1.044 119.551 120.400 0.325 0.000 7.203 266 D HA -0.123 4.518 4.640 0.002 0.000 0.324 266 D C -0.077 176.469 176.300 0.409 0.000 2.597 266 D CA 0.184 54.381 54.000 0.328 0.000 1.714 266 D CB -0.859 40.093 40.800 0.254 0.000 1.143 266 D HN -0.069 nan 8.370 nan 0.000 1.213 267 M N 0.585 120.331 119.600 0.244 0.000 2.252 267 M HA 0.131 4.612 4.480 0.002 0.000 0.333 267 M C 0.350 176.642 176.300 -0.013 0.000 1.111 267 M CA 0.297 55.684 55.300 0.146 0.000 1.140 267 M CB 0.186 32.822 32.600 0.060 0.000 1.538 267 M HN 0.176 nan 8.290 nan 0.000 0.448 268 L N 2.996 124.150 121.223 -0.116 0.000 2.360 268 L HA 0.106 4.447 4.340 0.002 0.000 0.276 268 L C 0.886 177.619 176.870 -0.228 0.000 1.121 268 L CA -0.530 54.120 54.840 -0.317 0.000 0.845 268 L CB 0.479 42.384 42.059 -0.256 0.000 1.143 268 L HN 0.695 nan 8.230 nan 0.000 0.452 269 V N 1.034 120.795 119.914 -0.256 0.000 3.483 269 V HA 0.245 4.366 4.120 0.002 0.000 0.301 269 V C 0.851 176.842 176.094 -0.173 0.000 1.389 269 V CA -0.338 61.853 62.300 -0.182 0.000 1.101 269 V CB -0.482 31.257 31.823 -0.139 0.000 0.971 269 V HN 0.523 nan 8.190 nan 0.000 0.434 270 I N 2.975 123.433 120.570 -0.186 0.000 2.845 270 I HA 0.374 4.545 4.170 0.002 0.000 0.296 270 I C 1.567 177.629 176.117 -0.092 0.000 1.216 270 I CA 1.920 63.140 61.300 -0.134 0.000 1.438 270 I CB 0.169 38.095 38.000 -0.124 0.000 1.342 270 I HN 0.524 nan 8.210 nan 0.000 0.577 271 G N 3.551 112.313 108.800 -0.063 0.000 2.157 271 G HA2 -0.228 3.733 3.960 0.002 0.000 0.239 271 G HA3 -0.228 3.733 3.960 0.002 0.000 0.239 271 G C 0.387 175.138 174.900 -0.247 0.000 0.982 271 G CA -0.038 45.016 45.100 -0.077 0.000 0.650 271 G HN 0.605 nan 8.290 nan 0.000 0.527 272 N N -0.599 117.909 118.700 -0.319 0.000 2.129 272 N HA 0.651 5.392 4.740 0.002 0.000 0.245 272 N C 1.081 176.136 175.510 -0.759 0.000 1.262 272 N CA 0.650 53.309 53.050 -0.653 0.000 0.910 272 N CB -0.195 38.071 38.487 -0.367 0.000 1.215 272 N HN 0.131 nan 8.380 nan 0.000 0.366 273 F N -1.129 118.795 119.950 -0.043 0.000 2.784 273 F HA 0.396 4.923 4.527 0.001 0.000 0.316 273 F C 1.933 177.720 175.800 -0.023 0.000 1.026 273 F CA -0.203 57.776 58.000 -0.035 0.000 1.188 273 F CB -0.074 38.894 39.000 -0.054 0.000 0.999 273 F HN 0.373 nan 8.300 nan 0.000 0.605 274 G N 0.588 109.470 108.800 0.135 0.000 3.126 274 G HA2 0.309 4.270 3.960 0.002 0.000 0.224 274 G HA3 0.309 4.270 3.960 0.002 0.000 0.224 274 G C 0.304 175.240 174.900 0.060 0.000 1.142 274 G CA 0.108 45.263 45.100 0.092 0.000 0.759 274 G HN 0.031 nan 8.290 nan 0.000 0.550 275 L N 1.959 123.199 121.223 0.028 0.000 2.329 275 L HA 0.417 4.758 4.340 0.002 0.000 0.279 275 L C 0.669 177.531 176.870 -0.013 0.000 1.014 275 L CA -0.833 54.008 54.840 0.001 0.000 0.814 275 L CB 2.038 44.078 42.059 -0.032 0.000 1.257 275 L HN 0.155 nan 8.230 nan 0.000 0.424 276 S N 1.452 117.118 115.700 -0.057 0.000 2.600 276 S HA 0.007 4.478 4.470 0.002 0.000 0.265 276 S C 1.007 175.606 174.600 -0.002 0.000 1.325 276 S CA -0.541 57.641 58.200 -0.030 0.000 1.002 276 S CB 0.771 63.912 63.200 -0.098 0.000 0.921 276 S HN 0.876 nan 8.310 nan 0.000 0.554 277 W N 2.362 123.602 121.300 -0.100 0.000 2.321 277 W HA -0.233 4.427 4.660 0.001 0.000 0.306 277 W C 1.508 177.963 176.519 -0.106 0.000 1.217 277 W CA 1.920 59.212 57.345 -0.088 0.000 1.257 277 W CB -0.599 28.821 29.460 -0.067 0.000 1.145 277 W HN 0.759 nan 8.180 nan 0.000 0.509 278 N N 0.477 119.041 118.700 -0.228 0.000 2.166 278 N HA -0.216 4.525 4.740 0.002 0.000 0.186 278 N C 1.660 176.917 175.510 -0.422 0.000 1.019 278 N CA 1.872 54.716 53.050 -0.343 0.000 0.856 278 N CB -0.663 37.688 38.487 -0.226 0.000 0.993 278 N HN 0.467 nan 8.380 nan 0.000 0.426 279 Q N 0.883 120.430 119.800 -0.422 0.000 2.123 279 Q HA -0.060 4.281 4.340 0.002 0.000 0.199 279 Q C 2.068 177.912 176.000 -0.261 0.000 0.966 279 Q CA 0.980 56.548 55.803 -0.392 0.000 0.845 279 Q CB -0.028 28.490 28.738 -0.366 0.000 0.907 279 Q HN 0.425 nan 8.270 nan 0.000 0.439 280 Q N -0.210 119.383 119.800 -0.344 0.000 2.061 280 Q HA -0.171 4.170 4.340 0.002 0.000 0.204 280 Q C 2.207 177.922 176.000 -0.476 0.000 0.984 280 Q CA 1.592 57.157 55.803 -0.397 0.000 0.846 280 Q CB -0.126 28.348 28.738 -0.439 0.000 0.902 280 Q HN 0.217 nan 8.270 nan 0.000 0.421 281 V N 0.460 119.989 119.914 -0.643 0.000 2.295 281 V HA -0.284 3.836 4.120 0.002 0.000 0.246 281 V C 2.206 178.137 176.094 -0.271 0.000 1.049 281 V CA 2.199 64.196 62.300 -0.506 0.000 1.024 281 V CB -0.815 30.684 31.823 -0.539 0.000 0.648 281 V HN 0.462 nan 8.190 nan 0.000 0.447 282 T N -0.775 113.647 114.554 -0.220 0.000 2.665 282 T HA -0.333 4.018 4.350 0.002 0.000 0.268 282 T C 1.893 176.567 174.700 -0.042 0.000 1.035 282 T CA 2.166 64.216 62.100 -0.083 0.000 1.151 282 T CB -0.256 68.625 68.868 0.023 0.000 0.862 282 T HN 0.559 nan 8.240 nan 0.000 0.438 283 Q N -0.148 119.583 119.800 -0.115 0.000 2.020 283 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 283 Q C 2.360 178.256 176.000 -0.174 0.000 0.982 283 Q CA 1.639 57.292 55.803 -0.250 0.000 0.838 283 Q CB -0.217 28.172 28.738 -0.582 0.000 0.899 283 Q HN 0.363 nan 8.270 nan 0.000 0.423 284 M N 0.374 119.858 119.600 -0.194 0.000 2.082 284 M HA -0.173 4.308 4.480 0.002 0.000 0.258 284 M C 1.928 178.237 176.300 0.015 0.000 1.069 284 M CA 2.113 57.358 55.300 -0.092 0.000 1.102 284 M CB -0.591 31.945 32.600 -0.105 0.000 1.336 284 M HN 0.305 nan 8.290 nan 0.000 0.404 285 A N -0.213 122.598 122.820 -0.015 0.000 1.877 285 A HA -0.119 4.202 4.320 0.002 0.000 0.216 285 A C 2.085 179.686 177.584 0.029 0.000 1.186 285 A CA 1.596 53.633 52.037 0.000 0.000 0.620 285 A CB -1.005 17.975 19.000 -0.034 0.000 0.822 285 A HN 0.521 nan 8.150 nan 0.000 0.443 286 L N -1.702 119.549 121.223 0.047 0.000 2.217 286 L HA -0.117 4.224 4.340 0.002 0.000 0.211 286 L C 2.371 179.284 176.870 0.072 0.000 1.107 286 L CA 1.068 55.886 54.840 -0.037 0.000 0.783 286 L CB -1.187 40.767 42.059 -0.174 0.000 0.919 286 L HN 0.661 nan 8.230 nan 0.000 0.442 287 W N -0.140 121.087 121.300 -0.122 0.000 2.425 287 W HA -0.130 4.530 4.660 0.001 0.000 0.277 287 W C 2.343 178.813 176.519 -0.083 0.000 1.231 287 W CA 0.719 58.014 57.345 -0.084 0.000 1.248 287 W CB 0.105 29.524 29.460 -0.068 0.000 1.117 287 W HN 0.183 nan 8.180 nan 0.000 0.568 288 A N 0.293 123.186 122.820 0.122 0.000 1.872 288 A HA -0.148 4.173 4.320 0.002 0.000 0.214 288 A C 1.797 179.385 177.584 0.006 0.000 1.187 288 A CA 1.039 53.094 52.037 0.030 0.000 0.614 288 A CB -0.869 18.146 19.000 0.025 0.000 0.826 288 A HN 0.038 nan 8.150 nan 0.000 0.442 289 I N -0.201 120.382 120.570 0.022 0.000 2.208 289 I HA -0.246 3.925 4.170 0.002 0.000 0.245 289 I C 2.208 178.362 176.117 0.063 0.000 1.097 289 I CA 1.675 63.005 61.300 0.049 0.000 1.363 289 I CB -0.990 37.057 38.000 0.078 0.000 1.051 289 I HN 0.372 nan 8.210 nan 0.000 0.413 290 M N 0.073 119.679 119.600 0.010 0.000 2.628 290 M HA 0.168 4.649 4.480 0.002 0.000 0.232 290 M C 0.891 177.186 176.300 -0.009 0.000 1.128 290 M CA 0.213 55.523 55.300 0.017 0.000 1.040 290 M CB -0.065 32.466 32.600 -0.115 0.000 1.608 290 M HN 0.278 nan 8.290 nan 0.000 0.507 291 A N 1.201 123.993 122.820 -0.046 0.000 2.560 291 A HA -0.077 4.244 4.320 0.002 0.000 0.299 291 A C 0.426 177.865 177.584 -0.242 0.000 1.484 291 A CA 0.614 52.563 52.037 -0.146 0.000 0.749 291 A CB -1.985 17.017 19.000 0.004 0.000 1.072 291 A HN 0.651 nan 8.150 nan 0.000 0.426 292 A N 0.302 122.988 122.820 -0.223 0.000 2.304 292 A HA 0.776 5.097 4.320 0.002 0.000 0.301 292 A C -1.853 175.578 177.584 -0.255 0.000 1.132 292 A CA -1.676 50.227 52.037 -0.222 0.000 0.819 292 A CB 0.313 19.143 19.000 -0.282 0.000 1.094 292 A HN 0.383 nan 8.150 nan 0.000 0.492 293 P HA 0.217 nan 4.420 nan 0.000 0.268 293 P C -0.940 176.274 177.300 -0.144 0.000 1.208 293 P CA 0.254 63.150 63.100 -0.341 0.000 0.777 293 P CB 0.321 31.807 31.700 -0.357 0.000 0.875 294 L N 2.616 123.667 121.223 -0.288 0.000 2.387 294 L HA 0.406 4.747 4.340 0.002 0.000 0.259 294 L C -0.533 176.265 176.870 -0.120 0.000 1.050 294 L CA -0.228 54.576 54.840 -0.061 0.000 0.922 294 L CB -0.228 41.835 42.059 0.007 0.000 1.280 294 L HN 0.279 nan 8.230 nan 0.000 0.449 295 F N 2.408 122.441 119.950 0.139 0.000 2.334 295 F HA 0.450 4.978 4.527 0.001 0.000 0.367 295 F C 0.689 176.485 175.800 -0.007 0.000 1.115 295 F CA -0.586 57.475 58.000 0.102 0.000 1.116 295 F CB 1.211 40.249 39.000 0.064 0.000 1.230 295 F HN 0.311 nan 8.300 nan 0.000 0.484 296 M N 2.267 121.919 119.600 0.087 0.000 2.238 296 M HA 0.163 4.644 4.480 0.002 0.000 0.347 296 M C 0.280 176.388 176.300 -0.321 0.000 1.173 296 M CA 0.268 55.493 55.300 -0.124 0.000 1.147 296 M CB 0.857 33.319 32.600 -0.230 0.000 1.547 296 M HN 0.427 nan 8.290 nan 0.000 0.455 297 S N 3.095 118.605 115.700 -0.318 0.000 2.664 297 S HA 0.552 5.022 4.470 0.002 0.000 0.262 297 S C -1.317 173.135 174.600 -0.247 0.000 1.229 297 S CA -0.784 57.148 58.200 -0.447 0.000 1.151 297 S CB 0.004 63.035 63.200 -0.281 0.000 1.054 297 S HN 0.863 nan 8.310 nan 0.000 0.483 298 N N 1.631 120.281 118.700 -0.084 0.000 3.106 298 N HA 0.352 5.093 4.740 0.002 0.000 0.253 298 N C -2.074 173.649 175.510 0.355 0.000 1.506 298 N CA -0.847 52.226 53.050 0.039 0.000 0.876 298 N CB 0.462 38.932 38.487 -0.028 0.000 1.452 298 N HN 0.190 nan 8.380 nan 0.000 0.542 299 D N 0.273 120.785 120.400 0.186 0.000 2.428 299 D HA 0.279 4.920 4.640 0.002 0.000 0.221 299 D C 0.604 177.012 176.300 0.179 0.000 1.123 299 D CA -0.389 53.812 54.000 0.335 0.000 0.869 299 D CB 0.466 41.436 40.800 0.282 0.000 1.032 299 D HN 0.616 nan 8.370 nan 0.000 0.506 300 L N 3.131 124.403 121.223 0.080 0.000 2.456 300 L HA -0.036 4.305 4.340 0.002 0.000 0.224 300 L C 2.233 179.087 176.870 -0.027 0.000 1.148 300 L CA 0.597 55.401 54.840 -0.060 0.000 0.825 300 L CB -0.034 41.837 42.059 -0.313 0.000 0.937 300 L HN 0.239 nan 8.230 nan 0.000 0.450 301 R N -1.175 119.289 120.500 -0.060 0.000 2.153 301 R HA 0.033 4.374 4.340 0.002 0.000 0.218 301 R C 0.203 176.213 176.300 -0.483 0.000 1.072 301 R CA 0.680 56.625 56.100 -0.260 0.000 0.990 301 R CB 0.129 30.244 30.300 -0.308 0.000 0.889 301 R HN 0.372 nan 8.270 nan 0.000 0.452 302 H N -0.443 118.661 119.070 0.056 0.000 2.448 302 H HA 0.297 4.853 4.556 0.002 0.000 0.237 302 H C -1.168 174.171 175.328 0.019 0.000 1.391 302 H CA -0.372 55.700 56.048 0.040 0.000 1.477 302 H CB 0.550 30.338 29.762 0.044 0.000 1.520 302 H HN 0.058 nan 8.280 nan 0.000 0.502 303 I N 2.101 122.731 120.570 0.100 0.000 2.533 303 I HA 0.213 4.384 4.170 0.002 0.000 0.290 303 I C 0.135 176.298 176.117 0.077 0.000 1.056 303 I CA -0.587 60.764 61.300 0.086 0.000 1.057 303 I CB 1.551 39.633 38.000 0.137 0.000 1.240 303 I HN 0.359 nan 8.210 nan 0.000 0.423 304 S N 6.508 122.236 115.700 0.047 0.000 2.572 304 S HA 0.312 4.783 4.470 0.002 0.000 0.279 304 S C -1.916 172.697 174.600 0.021 0.000 1.341 304 S CA -0.697 57.514 58.200 0.017 0.000 1.043 304 S CB 0.930 64.120 63.200 -0.018 0.000 0.887 304 S HN 0.538 nan 8.310 nan 0.000 0.516 305 P HA -0.152 nan 4.420 nan 0.000 0.216 305 P C 1.580 178.860 177.300 -0.033 0.000 1.150 305 P CA 1.287 64.370 63.100 -0.028 0.000 0.843 305 P CB 0.055 31.724 31.700 -0.053 0.000 0.787 306 Q N -1.003 118.745 119.800 -0.086 0.000 2.046 306 Q HA -0.116 4.225 4.340 0.002 0.000 0.200 306 Q C 2.163 178.217 176.000 0.090 0.000 0.975 306 Q CA 1.720 57.430 55.803 -0.154 0.000 0.836 306 Q CB -0.632 27.827 28.738 -0.465 0.000 0.896 306 Q HN 0.117 nan 8.270 nan 0.000 0.428 307 A N 1.023 123.940 122.820 0.161 0.000 1.877 307 A HA -0.239 4.082 4.320 0.002 0.000 0.216 307 A C 1.963 179.704 177.584 0.261 0.000 1.186 307 A CA 1.722 53.937 52.037 0.295 0.000 0.620 307 A CB -0.576 18.548 19.000 0.207 0.000 0.822 307 A HN 0.319 nan 8.150 nan 0.000 0.443 308 K N -0.249 120.275 120.400 0.207 0.000 2.044 308 K HA -0.184 4.137 4.320 0.002 0.000 0.210 308 K C 2.149 178.772 176.600 0.040 0.000 1.049 308 K CA 1.546 57.923 56.287 0.150 0.000 0.927 308 K CB -0.381 32.127 32.500 0.012 0.000 0.713 308 K HN 0.367 nan 8.250 nan 0.000 0.443 309 A N 1.164 124.015 122.820 0.051 0.000 1.902 309 A HA -0.157 4.164 4.320 0.002 0.000 0.217 309 A C 2.057 179.707 177.584 0.111 0.000 1.181 309 A CA 1.486 53.549 52.037 0.043 0.000 0.623 309 A CB -0.609 18.415 19.000 0.039 0.000 0.818 309 A HN 0.421 nan 8.150 nan 0.000 0.443 310 L N -0.436 120.910 121.223 0.205 0.000 2.056 310 L HA -0.006 4.335 4.340 0.002 0.000 0.207 310 L C 2.156 179.124 176.870 0.164 0.000 1.078 310 L CA 1.605 56.564 54.840 0.198 0.000 0.749 310 L CB -0.495 41.713 42.059 0.249 0.000 0.901 310 L HN 0.364 nan 8.230 nan 0.000 0.433 311 L N -0.980 120.377 121.223 0.223 0.000 2.275 311 L HA -0.131 4.210 4.340 0.002 0.000 0.215 311 L C 2.062 179.177 176.870 0.409 0.000 1.119 311 L CA 0.909 55.943 54.840 0.323 0.000 0.790 311 L CB -0.287 42.023 42.059 0.419 0.000 0.919 311 L HN 0.431 nan 8.230 nan 0.000 0.443 312 Q N -1.234 118.698 119.800 0.220 0.000 2.282 312 Q HA 0.017 4.358 4.340 0.002 0.000 0.206 312 Q C 0.041 176.086 176.000 0.074 0.000 0.878 312 Q CA -0.313 55.569 55.803 0.131 0.000 0.944 312 Q CB 0.409 29.079 28.738 -0.112 0.000 1.100 312 Q HN 0.243 nan 8.270 nan 0.000 0.509 313 D N 2.012 122.463 120.400 0.085 0.000 2.502 313 D HA -0.106 4.535 4.640 0.002 0.000 0.249 313 D C 0.725 177.046 176.300 0.035 0.000 1.188 313 D CA 0.698 54.731 54.000 0.055 0.000 0.890 313 D CB 0.817 41.655 40.800 0.064 0.000 1.140 313 D HN 0.068 nan 8.370 nan 0.000 0.505 314 K N 3.237 123.648 120.400 0.018 0.000 2.026 314 K HA -0.156 4.165 4.320 0.002 0.000 0.208 314 K C 1.063 177.666 176.600 0.004 0.000 1.048 314 K CA 1.180 57.470 56.287 0.005 0.000 0.929 314 K CB 0.223 32.723 32.500 0.000 0.000 0.713 314 K HN 0.484 nan 8.250 nan 0.000 0.439 315 D N 0.086 120.493 120.400 0.013 0.000 2.144 315 D HA -0.123 4.518 4.640 0.002 0.000 0.200 315 D C 1.963 178.270 176.300 0.012 0.000 0.978 315 D CA 0.919 54.928 54.000 0.015 0.000 0.833 315 D CB 0.000 40.816 40.800 0.026 0.000 0.961 315 D HN 0.048 nan 8.370 nan 0.000 0.470 316 V N 1.427 121.350 119.914 0.016 0.000 2.323 316 V HA -0.162 3.959 4.120 0.002 0.000 0.244 316 V C 2.575 178.667 176.094 -0.003 0.000 1.041 316 V CA 0.835 63.144 62.300 0.014 0.000 1.025 316 V CB -0.273 31.564 31.823 0.024 0.000 0.656 316 V HN 0.133 nan 8.190 nan 0.000 0.451 317 I N 0.773 121.337 120.570 -0.009 0.000 2.208 317 I HA -0.290 3.880 4.170 0.002 0.000 0.245 317 I C 2.665 178.745 176.117 -0.062 0.000 1.097 317 I CA 1.591 62.861 61.300 -0.049 0.000 1.363 317 I CB -0.580 37.379 38.000 -0.068 0.000 1.051 317 I HN 0.304 nan 8.210 nan 0.000 0.413 318 A N 0.852 123.649 122.820 -0.039 0.000 1.940 318 A HA -0.183 4.138 4.320 0.002 0.000 0.219 318 A C 2.303 179.865 177.584 -0.037 0.000 1.176 318 A CA 1.518 53.533 52.037 -0.036 0.000 0.631 318 A CB -0.744 18.245 19.000 -0.017 0.000 0.814 318 A HN 0.400 nan 8.150 nan 0.000 0.446 319 I N -0.161 120.393 120.570 -0.028 0.000 2.202 319 I HA -0.259 3.912 4.170 0.002 0.000 0.242 319 I C 2.576 178.662 176.117 -0.051 0.000 1.091 319 I CA 1.451 62.735 61.300 -0.027 0.000 1.368 319 I CB -0.451 37.546 38.000 -0.005 0.000 1.058 319 I HN 0.525 nan 8.210 nan 0.000 0.410 320 N N 0.957 119.618 118.700 -0.064 0.000 2.061 320 N HA -0.237 4.504 4.740 0.002 0.000 0.193 320 N C 1.477 176.884 175.510 -0.172 0.000 1.030 320 N CA 1.413 54.395 53.050 -0.114 0.000 0.856 320 N CB 0.047 38.466 38.487 -0.112 0.000 1.023 320 N HN 0.371 nan 8.380 nan 0.000 0.424 321 Q N 1.060 120.776 119.800 -0.141 0.000 2.322 321 Q HA 0.007 4.348 4.340 0.002 0.000 0.203 321 Q C -0.615 175.338 176.000 -0.079 0.000 0.923 321 Q CA -0.024 55.695 55.803 -0.140 0.000 0.949 321 Q CB -0.641 28.028 28.738 -0.115 0.000 1.039 321 Q HN 0.405 nan 8.270 nan 0.000 0.496 322 D N 2.063 122.424 120.400 -0.064 0.000 2.472 322 D HA -0.052 4.589 4.640 0.002 0.000 0.248 322 D C -1.251 175.054 176.300 0.008 0.000 1.174 322 D CA -1.015 52.968 54.000 -0.029 0.000 0.883 322 D CB 1.061 41.840 40.800 -0.036 0.000 1.149 322 D HN -0.028 nan 8.370 nan 0.000 0.488 323 P HA -0.139 nan 4.420 nan 0.000 0.220 323 P C 1.648 178.990 177.300 0.070 0.000 1.148 323 P CA 0.498 63.629 63.100 0.052 0.000 0.803 323 P CB 0.135 31.856 31.700 0.035 0.000 0.782 324 L N -0.196 121.052 121.223 0.041 0.000 2.127 324 L HA -0.008 4.333 4.340 0.002 0.000 0.211 324 L C 1.395 178.320 176.870 0.093 0.000 1.089 324 L CA 1.784 56.648 54.840 0.039 0.000 0.757 324 L CB -1.213 40.839 42.059 -0.011 0.000 0.899 324 L HN 0.216 nan 8.230 nan 0.000 0.434 325 G N 0.399 109.289 108.800 0.149 0.000 2.246 325 G HA2 -0.330 3.631 3.960 0.002 0.000 0.273 325 G HA3 -0.330 3.631 3.960 0.002 0.000 0.273 325 G C 0.208 175.283 174.900 0.291 0.000 1.055 325 G CA 0.387 45.689 45.100 0.338 0.000 0.851 325 G HN 0.399 nan 8.290 nan 0.000 0.500 326 K N 0.095 120.591 120.400 0.160 0.000 2.240 326 K HA 0.336 4.657 4.320 0.002 0.000 0.271 326 K C 0.658 177.352 176.600 0.158 0.000 1.018 326 K CA -0.534 55.835 56.287 0.137 0.000 0.874 326 K CB 0.965 33.500 32.500 0.059 0.000 1.098 326 K HN 0.441 nan 8.250 nan 0.000 0.458 327 Q N 1.842 121.767 119.800 0.208 0.000 2.332 327 Q HA 0.153 4.494 4.340 0.002 0.000 0.263 327 Q C 0.108 176.241 176.000 0.222 0.000 0.979 327 Q CA -0.185 55.741 55.803 0.205 0.000 0.885 327 Q CB 0.883 29.756 28.738 0.225 0.000 1.218 327 Q HN 0.787 nan 8.270 nan 0.000 0.405 328 G N 1.976 110.885 108.800 0.181 0.000 2.535 328 G HA2 0.439 4.400 3.960 0.002 0.000 0.282 328 G HA3 0.439 4.400 3.960 0.002 0.000 0.282 328 G C -1.314 173.727 174.900 0.235 0.000 1.350 328 G CA -0.197 44.974 45.100 0.119 0.000 1.039 328 G HN 0.758 nan 8.290 nan 0.000 0.509 329 Y N -3.754 116.634 120.300 0.147 0.000 2.656 329 Y HA 0.537 5.088 4.550 0.001 0.000 0.334 329 Y C -0.428 175.250 175.900 -0.370 0.000 1.179 329 Y CA -1.405 56.644 58.100 -0.085 0.000 1.050 329 Y CB 1.143 39.552 38.460 -0.085 0.000 1.308 329 Y HN 0.551 nan 8.280 nan 0.000 0.456 330 Q N 1.906 121.231 119.800 -0.791 0.000 2.296 330 Q HA 0.196 4.536 4.340 0.002 0.000 0.263 330 Q C -0.057 175.762 176.000 -0.302 0.000 1.026 330 Q CA -0.319 54.830 55.803 -1.092 0.000 0.912 330 Q CB 1.185 29.140 28.738 -1.304 0.000 1.198 330 Q HN 0.904 nan 8.270 nan 0.000 0.407 331 L N 5.379 126.498 121.223 -0.173 0.000 2.068 331 L HA 0.044 4.385 4.340 0.002 0.000 0.204 331 L C 0.380 177.234 176.870 -0.027 0.000 1.076 331 L CA 1.631 56.482 54.840 0.019 0.000 0.753 331 L CB 0.011 42.089 42.059 0.032 0.000 0.910 331 L HN 0.786 nan 8.230 nan 0.000 0.439 332 R N -1.101 119.368 120.500 -0.051 0.000 2.712 332 R HA 0.492 4.833 4.340 0.002 0.000 0.272 332 R C -1.411 174.893 176.300 0.006 0.000 1.032 332 R CA -0.789 55.300 56.100 -0.019 0.000 0.874 332 R CB 0.741 31.054 30.300 0.023 0.000 1.256 332 R HN 0.130 nan 8.270 nan 0.000 0.468 333 Q N 1.237 121.055 119.800 0.030 0.000 2.416 333 Q HA 0.702 5.043 4.340 0.002 0.000 0.281 333 Q C -1.381 174.670 176.000 0.085 0.000 1.067 333 Q CA -0.464 55.379 55.803 0.067 0.000 0.809 333 Q CB 2.711 31.479 28.738 0.051 0.000 1.418 333 Q HN 1.118 nan 8.270 nan 0.000 0.411 334 G N 1.602 110.470 108.800 0.113 0.000 2.343 334 G HA2 0.259 4.220 3.960 0.002 0.000 0.298 334 G HA3 0.259 4.220 3.960 0.002 0.000 0.298 334 G C -0.856 174.140 174.900 0.160 0.000 1.644 334 G CA -0.021 45.148 45.100 0.115 0.000 0.958 334 G HN 0.931 nan 8.290 nan 0.000 0.702 335 D N 0.663 121.129 120.400 0.111 0.000 2.772 335 D HA -0.209 4.431 4.640 0.002 0.000 0.233 335 D C 0.933 177.215 176.300 -0.030 0.000 1.143 335 D CA 1.840 55.901 54.000 0.102 0.000 0.700 335 D CB -1.138 39.797 40.800 0.227 0.000 1.076 335 D HN 0.973 nan 8.370 nan 0.000 0.430 336 N N -1.325 117.340 118.700 -0.059 0.000 2.714 336 N HA -0.250 4.491 4.740 0.002 0.000 0.250 336 N C -0.635 174.665 175.510 -0.349 0.000 1.117 336 N CA 1.415 54.363 53.050 -0.170 0.000 0.719 336 N CB -1.160 37.200 38.487 -0.212 0.000 1.081 336 N HN 0.428 nan 8.380 nan 0.000 0.557 337 F N 0.647 120.577 119.950 -0.034 0.000 2.538 337 F HA 0.456 4.984 4.527 0.001 0.000 0.325 337 F C 0.629 176.378 175.800 -0.084 0.000 1.066 337 F CA -0.609 57.299 58.000 -0.153 0.000 0.946 337 F CB 1.732 40.492 39.000 -0.401 0.000 1.199 337 F HN -0.200 nan 8.300 nan 0.000 0.473 338 E N 1.299 121.595 120.200 0.161 0.000 2.292 338 E HA 0.530 4.881 4.350 0.002 0.000 0.272 338 E C -1.635 175.089 176.600 0.206 0.000 0.881 338 E CA -0.797 55.728 56.400 0.208 0.000 0.754 338 E CB 3.053 32.980 29.700 0.378 0.000 1.201 338 E HN 0.225 nan 8.360 nan 0.000 0.425 339 V N 2.766 122.782 119.914 0.170 0.000 2.409 339 V HA 0.421 4.542 4.120 0.002 0.000 0.291 339 V C -1.097 175.098 176.094 0.168 0.000 1.020 339 V CA -0.796 61.609 62.300 0.174 0.000 0.848 339 V CB 0.609 32.495 31.823 0.105 0.000 0.990 339 V HN 0.595 nan 8.190 nan 0.000 0.430 340 W N 2.885 124.177 121.300 -0.014 0.000 2.689 340 W HA 0.751 5.412 4.660 0.001 0.000 0.340 340 W C 0.128 176.591 176.519 -0.094 0.000 1.060 340 W CA -0.631 56.683 57.345 -0.052 0.000 1.218 340 W CB 1.531 30.977 29.460 -0.024 0.000 1.410 340 W HN 0.692 nan 8.180 nan 0.000 0.528 341 E N 1.377 121.551 120.200 -0.044 0.000 2.408 341 E HA 0.754 5.105 4.350 0.002 0.000 0.275 341 E C -1.388 175.134 176.600 -0.131 0.000 0.935 341 E CA -1.430 54.948 56.400 -0.037 0.000 0.775 341 E CB 2.901 32.596 29.700 -0.007 0.000 1.277 341 E HN 0.453 nan 8.360 nan 0.000 0.455 342 R N 1.825 122.381 120.500 0.094 0.000 2.533 342 R HA 0.383 4.724 4.340 0.002 0.000 0.288 342 R C -2.787 173.415 176.300 -0.164 0.000 1.039 342 R CA -2.104 53.997 56.100 0.001 0.000 0.909 342 R CB 2.068 32.372 30.300 0.007 0.000 1.195 342 R HN 0.428 nan 8.270 nan 0.000 0.438 343 P HA 0.184 nan 4.420 nan 0.000 0.276 343 P C -0.935 176.021 177.300 -0.574 0.000 1.230 343 P CA -0.089 62.294 63.100 -1.194 0.000 0.776 343 P CB 0.982 32.077 31.700 -1.009 0.000 0.888 344 L N 1.605 122.490 121.223 -0.564 0.000 2.341 344 L HA 0.449 4.790 4.340 0.002 0.000 0.267 344 L C 0.839 177.583 176.870 -0.210 0.000 1.009 344 L CA -1.020 53.663 54.840 -0.262 0.000 0.819 344 L CB 1.649 43.615 42.059 -0.154 0.000 1.323 344 L HN 0.317 nan 8.230 nan 0.000 0.425 345 S N -0.089 115.545 115.700 -0.109 0.000 2.566 345 S HA 0.357 4.828 4.470 0.002 0.000 0.280 345 S C 1.023 175.597 174.600 -0.043 0.000 1.343 345 S CA 0.055 58.217 58.200 -0.064 0.000 1.036 345 S CB 0.824 64.007 63.200 -0.028 0.000 0.866 345 S HN 1.213 nan 8.310 nan 0.000 0.526 346 G N 0.847 109.636 108.800 -0.018 0.000 2.160 346 G HA2 -0.221 3.740 3.960 0.002 0.000 0.244 346 G HA3 -0.221 3.740 3.960 0.002 0.000 0.244 346 G C 0.299 175.217 174.900 0.029 0.000 1.022 346 G CA -0.268 44.838 45.100 0.010 0.000 0.741 346 G HN 1.508 nan 8.290 nan 0.000 0.508 347 L N -3.003 118.229 121.223 0.015 0.000 3.742 347 L HA -0.198 4.143 4.340 0.002 0.000 0.431 347 L C 1.228 178.179 176.870 0.136 0.000 1.220 347 L CA 0.822 55.708 54.840 0.077 0.000 0.863 347 L CB -1.939 40.203 42.059 0.139 0.000 1.751 347 L HN 1.383 nan 8.230 nan 0.000 0.922 348 A N -1.059 121.768 122.820 0.011 0.000 2.281 348 A HA 0.817 5.138 4.320 0.002 0.000 0.329 348 A C -0.932 176.609 177.584 -0.073 0.000 1.122 348 A CA -0.276 51.813 52.037 0.087 0.000 0.850 348 A CB 0.786 19.818 19.000 0.053 0.000 1.207 348 A HN 0.303 nan 8.150 nan 0.000 0.495 349 W N -0.823 120.506 121.300 0.048 0.000 3.129 349 W HA 0.592 5.253 4.660 0.002 0.000 0.333 349 W C -0.105 176.428 176.519 0.025 0.000 1.141 349 W CA -0.037 57.330 57.345 0.037 0.000 1.224 349 W CB 2.115 31.599 29.460 0.039 0.000 1.393 349 W HN 0.905 nan 8.180 nan 0.000 0.499 350 A N 2.218 125.168 122.820 0.217 0.000 2.305 350 A HA 0.868 5.188 4.320 0.002 0.000 0.322 350 A C -1.280 176.404 177.584 0.167 0.000 1.187 350 A CA -0.608 51.517 52.037 0.147 0.000 0.825 350 A CB 0.863 19.910 19.000 0.078 0.000 1.164 350 A HN 0.460 nan 8.150 nan 0.000 0.498 351 V N 1.560 121.546 119.914 0.121 0.000 2.577 351 V HA 0.689 4.810 4.120 0.002 0.000 0.303 351 V C 0.192 176.336 176.094 0.084 0.000 1.042 351 V CA -0.312 62.050 62.300 0.103 0.000 0.872 351 V CB 1.471 33.335 31.823 0.069 0.000 0.998 351 V HN 1.241 nan 8.190 nan 0.000 0.423 352 A N 6.186 129.072 122.820 0.110 0.000 2.342 352 A HA 0.967 5.287 4.320 0.002 0.000 0.323 352 A C -0.652 176.999 177.584 0.112 0.000 1.125 352 A CA -0.605 51.482 52.037 0.084 0.000 0.785 352 A CB 1.251 20.274 19.000 0.038 0.000 1.221 352 A HN 0.818 nan 8.150 nan 0.000 0.463 353 M N 3.236 122.876 119.600 0.066 0.000 2.142 353 M HA 0.437 4.918 4.480 0.002 0.000 0.299 353 M C -1.179 175.152 176.300 0.051 0.000 0.960 353 M CA 0.144 55.471 55.300 0.044 0.000 0.920 353 M CB 1.532 34.129 32.600 -0.006 0.000 1.541 353 M HN 0.546 nan 8.290 nan 0.000 0.429 354 I N 2.374 122.999 120.570 0.091 0.000 2.377 354 I HA 0.343 4.514 4.170 0.002 0.000 0.293 354 I C -0.009 176.190 176.117 0.137 0.000 0.987 354 I CA -0.816 60.545 61.300 0.101 0.000 1.185 354 I CB 1.441 39.504 38.000 0.105 0.000 1.341 354 I HN 0.580 nan 8.210 nan 0.000 0.455 355 N N 5.648 124.405 118.700 0.094 0.000 2.469 355 N HA 0.175 4.916 4.740 0.002 0.000 0.239 355 N C 0.601 176.080 175.510 -0.052 0.000 1.053 355 N CA -0.239 52.789 53.050 -0.036 0.000 0.937 355 N CB 0.738 39.230 38.487 0.009 0.000 1.163 355 N HN 0.392 nan 8.380 nan 0.000 0.509 356 R N 1.581 122.025 120.500 -0.092 0.000 2.297 356 R HA 0.020 4.361 4.340 0.002 0.000 0.197 356 R C 0.133 176.430 176.300 -0.004 0.000 0.943 356 R CA 0.090 56.211 56.100 0.035 0.000 1.038 356 R CB -0.123 30.203 30.300 0.042 0.000 0.957 356 R HN 0.657 nan 8.270 nan 0.000 0.484 357 Q N 1.592 121.315 119.800 -0.129 0.000 2.286 357 Q HA -0.018 4.322 4.340 0.002 0.000 0.267 357 Q C -0.427 175.548 176.000 -0.043 0.000 1.028 357 Q CA 0.450 56.193 55.803 -0.101 0.000 0.901 357 Q CB 0.557 29.189 28.738 -0.176 0.000 1.183 357 Q HN 0.141 nan 8.270 nan 0.000 0.392 358 E N 4.840 125.040 120.200 0.001 0.000 2.411 358 E HA 0.240 4.591 4.350 0.002 0.000 0.204 358 E C -0.571 176.025 176.600 -0.007 0.000 1.059 358 E CA -0.050 56.357 56.400 0.010 0.000 1.112 358 E CB 0.331 30.077 29.700 0.077 0.000 1.168 358 E HN 0.520 nan 8.360 nan 0.000 0.445 359 I N -0.927 119.632 120.570 -0.018 0.000 2.841 359 I HA 0.479 4.650 4.170 0.002 0.000 0.298 359 I C 0.019 176.129 176.117 -0.013 0.000 1.304 359 I CA -0.083 61.209 61.300 -0.012 0.000 1.019 359 I CB 1.546 39.543 38.000 -0.005 0.000 1.282 359 I HN 0.288 nan 8.210 nan 0.000 0.432 360 G N 3.809 112.607 108.800 -0.004 0.000 2.484 360 G HA2 0.145 4.106 3.960 0.002 0.000 0.225 360 G HA3 0.145 4.106 3.960 0.002 0.000 0.225 360 G C -0.211 174.694 174.900 0.009 0.000 1.250 360 G CA -0.148 44.956 45.100 0.006 0.000 0.926 360 G HN 1.316 nan 8.290 nan 0.000 0.581 361 G N -0.817 107.998 108.800 0.026 0.000 3.251 361 G HA2 0.791 4.752 3.960 0.002 0.000 0.248 361 G HA3 0.791 4.752 3.960 0.002 0.000 0.248 361 G C -3.061 171.878 174.900 0.066 0.000 1.320 361 G CA -0.396 44.727 45.100 0.038 0.000 0.982 361 G HN 0.704 nan 8.290 nan 0.000 0.575 362 P HA 0.198 nan 4.420 nan 0.000 0.261 362 P C -0.414 177.014 177.300 0.214 0.000 1.203 362 P CA 0.298 63.492 63.100 0.156 0.000 0.767 362 P CB 0.406 32.211 31.700 0.175 0.000 0.785 363 R N 2.824 123.436 120.500 0.187 0.000 2.346 363 R HA 0.417 4.758 4.340 0.002 0.000 0.311 363 R C 0.123 176.498 176.300 0.125 0.000 0.983 363 R CA -0.502 55.714 56.100 0.194 0.000 0.880 363 R CB 0.735 31.170 30.300 0.225 0.000 1.100 363 R HN 0.441 nan 8.270 nan 0.000 0.453 364 S N 3.635 119.266 115.700 -0.115 0.000 2.548 364 S HA 0.159 4.630 4.470 0.002 0.000 0.277 364 S C -1.087 173.425 174.600 -0.148 0.000 1.315 364 S CA -0.315 57.609 58.200 -0.459 0.000 1.050 364 S CB 0.672 63.484 63.200 -0.646 0.000 0.918 364 S HN 0.564 nan 8.310 nan 0.000 0.497 365 Y N 2.252 122.309 120.300 -0.404 0.000 2.457 365 Y HA 0.533 5.084 4.550 0.001 0.000 0.343 365 Y C -0.801 174.884 175.900 -0.358 0.000 0.994 365 Y CA -0.412 57.345 58.100 -0.571 0.000 1.031 365 Y CB 2.163 40.015 38.460 -1.013 0.000 1.246 365 Y HN 0.769 nan 8.280 nan 0.000 0.449 366 T N 7.537 121.490 114.554 -1.001 0.000 2.879 366 T HA 0.552 4.903 4.350 0.002 0.000 0.290 366 T C -1.354 172.862 174.700 -0.807 0.000 0.993 366 T CA -0.465 61.232 62.100 -0.673 0.000 0.975 366 T CB 1.009 69.652 68.868 -0.375 0.000 0.981 366 T HN 0.645 nan 8.240 nan 0.000 0.439 367 I N 2.018 122.272 120.570 -0.526 0.000 2.689 367 I HA 0.753 4.924 4.170 0.002 0.000 0.299 367 I C -0.479 175.498 176.117 -0.233 0.000 1.059 367 I CA -1.213 59.871 61.300 -0.361 0.000 1.055 367 I CB 1.553 39.420 38.000 -0.222 0.000 1.243 367 I HN 0.741 nan 8.210 nan 0.000 0.425 368 A N 5.463 128.165 122.820 -0.197 0.000 2.409 368 A HA 0.334 4.655 4.320 0.002 0.000 0.267 368 A C 0.999 178.481 177.584 -0.171 0.000 1.127 368 A CA -0.132 51.799 52.037 -0.177 0.000 0.795 368 A CB 0.587 19.473 19.000 -0.190 0.000 1.061 368 A HN 0.913 nan 8.150 nan 0.000 0.502 369 V N 0.758 120.581 119.914 -0.152 0.000 2.867 369 V HA -0.112 4.009 4.120 0.002 0.000 0.260 369 V C 2.036 178.060 176.094 -0.117 0.000 1.099 369 V CA 2.123 64.348 62.300 -0.124 0.000 1.122 369 V CB -1.406 30.375 31.823 -0.070 0.000 0.708 369 V HN 0.970 nan 8.190 nan 0.000 0.490 370 A N 0.580 123.258 122.820 -0.237 0.000 2.067 370 A HA -0.078 4.243 4.320 0.002 0.000 0.219 370 A C 2.377 179.855 177.584 -0.177 0.000 1.158 370 A CA 1.891 53.711 52.037 -0.362 0.000 0.661 370 A CB -0.710 17.803 19.000 -0.811 0.000 0.801 370 A HN 0.600 nan 8.150 nan 0.000 0.452 371 S N -0.461 115.142 115.700 -0.162 0.000 2.461 371 S HA 0.151 4.622 4.470 0.002 0.000 0.228 371 S C 0.620 175.151 174.600 -0.116 0.000 1.005 371 S CA 0.132 58.263 58.200 -0.116 0.000 0.942 371 S CB -0.306 62.832 63.200 -0.102 0.000 0.776 371 S HN 0.480 nan 8.310 nan 0.000 0.514 372 L N 1.233 122.367 121.223 -0.149 0.000 2.349 372 L HA 0.473 4.814 4.340 0.002 0.000 0.275 372 L C 1.216 177.814 176.870 -0.452 0.000 1.115 372 L CA -0.313 54.384 54.840 -0.238 0.000 0.820 372 L CB 0.237 42.176 42.059 -0.199 0.000 1.135 372 L HN 0.316 nan 8.230 nan 0.000 0.445 373 G N 2.165 110.481 108.800 -0.807 0.000 2.314 373 G HA2 -0.338 3.623 3.960 0.002 0.000 0.292 373 G HA3 -0.338 3.623 3.960 0.002 0.000 0.292 373 G C 0.568 175.036 174.900 -0.719 0.000 1.059 373 G CA 0.571 44.638 45.100 -1.721 0.000 0.982 373 G HN 0.820 nan 8.290 nan 0.000 0.505 374 K N -2.354 117.865 120.400 -0.302 0.000 3.020 374 K HA -0.183 4.138 4.320 0.002 0.000 0.266 374 K C 1.843 178.438 176.600 -0.008 0.000 1.067 374 K CA 1.775 58.024 56.287 -0.063 0.000 0.780 374 K CB -1.370 31.157 32.500 0.044 0.000 1.220 374 K HN 2.295 nan 8.250 nan 0.000 0.483 375 G N -1.646 107.144 108.800 -0.015 0.000 2.162 375 G HA2 -0.348 3.613 3.960 0.002 0.000 0.260 375 G HA3 -0.348 3.613 3.960 0.002 0.000 0.260 375 G C 0.617 175.643 174.900 0.210 0.000 0.976 375 G CA 0.317 45.539 45.100 0.202 0.000 0.655 375 G HN 0.271 nan 8.290 nan 0.000 0.533 376 V N -0.222 119.707 119.914 0.024 0.000 2.949 376 V HA 0.335 4.456 4.120 0.002 0.000 0.245 376 V C 3.019 179.121 176.094 0.014 0.000 1.086 376 V CA 1.876 64.186 62.300 0.017 0.000 1.097 376 V CB -0.621 31.258 31.823 0.093 0.000 0.762 376 V HN 0.801 nan 8.190 nan 0.000 0.470 377 A N -0.340 122.413 122.820 -0.113 0.000 1.884 377 A HA -0.274 4.047 4.320 0.002 0.000 0.219 377 A C 1.742 179.369 177.584 0.072 0.000 1.197 377 A CA 2.421 54.402 52.037 -0.093 0.000 0.637 377 A CB -0.906 17.837 19.000 -0.427 0.000 0.827 377 A HN 0.616 nan 8.150 nan 0.000 0.450 378 c N -0.049 118.624 118.600 0.121 0.000 2.513 378 c HA 0.434 5.005 4.570 0.002 0.000 0.281 378 c C 0.212 174.463 174.090 0.268 0.000 1.501 378 c CA -0.829 55.626 56.329 0.211 0.000 1.749 378 c CB -1.796 40.844 42.510 0.218 0.000 2.955 378 c HN 0.519 nan 8.230 nan 0.000 0.532 379 N N 1.845 120.559 118.700 0.023 0.000 2.483 379 N HA 0.357 5.098 4.740 0.002 0.000 0.267 379 N C -1.446 173.974 175.510 -0.151 0.000 0.998 379 N CA -1.672 51.196 53.050 -0.303 0.000 0.918 379 N CB 2.070 40.009 38.487 -0.913 0.000 1.215 379 N HN 0.082 nan 8.380 nan 0.000 0.500 380 P HA 0.215 nan 4.420 nan 0.000 0.240 380 P C -0.595 176.780 177.300 0.126 0.000 1.190 380 P CA 0.400 63.491 63.100 -0.015 0.000 0.781 380 P CB 0.573 32.272 31.700 -0.002 0.000 0.931 381 A N -0.847 122.065 122.820 0.153 0.000 2.540 381 A HA 0.620 4.941 4.320 0.002 0.000 0.291 381 A C -1.352 176.384 177.584 0.253 0.000 1.083 381 A CA -0.216 51.962 52.037 0.235 0.000 0.650 381 A CB 0.804 19.951 19.000 0.244 0.000 1.292 381 A HN 0.269 nan 8.150 nan 0.000 0.435 382 c N -1.743 117.038 118.600 0.302 0.000 3.086 382 c HA 0.853 5.424 4.570 0.002 0.000 0.311 382 c C -0.880 173.387 174.090 0.296 0.000 1.260 382 c CA -0.989 55.507 56.329 0.279 0.000 1.426 382 c CB 0.513 43.141 42.510 0.196 0.000 1.826 382 c HN 1.266 nan 8.230 nan 0.000 0.474 383 F N 2.049 122.032 119.950 0.055 0.000 2.408 383 F HA 0.793 5.321 4.527 0.002 0.000 0.344 383 F C -0.219 175.560 175.800 -0.035 0.000 1.112 383 F CA -0.901 56.998 58.000 -0.168 0.000 1.096 383 F CB 0.679 39.405 39.000 -0.457 0.000 1.129 383 F HN 0.595 nan 8.300 nan 0.000 0.486 384 I N 5.417 125.654 120.570 -0.555 0.000 2.389 384 I HA 0.293 4.464 4.170 0.002 0.000 0.288 384 I C -0.718 175.201 176.117 -0.330 0.000 0.999 384 I CA -0.446 60.684 61.300 -0.285 0.000 1.129 384 I CB 1.843 39.691 38.000 -0.253 0.000 1.288 384 I HN 0.522 nan 8.210 nan 0.000 0.444 385 T N 5.229 119.749 114.554 -0.055 0.000 2.807 385 T HA 0.266 4.617 4.350 0.002 0.000 0.279 385 T C -0.438 174.272 174.700 0.017 0.000 0.993 385 T CA -0.571 61.545 62.100 0.028 0.000 0.970 385 T CB 1.708 70.669 68.868 0.154 0.000 0.950 385 T HN 0.521 nan 8.240 nan 0.000 0.441 386 Q N 3.063 122.871 119.800 0.015 0.000 2.267 386 Q HA 0.377 4.718 4.340 0.002 0.000 0.255 386 Q C 0.052 176.075 176.000 0.039 0.000 0.923 386 Q CA -0.441 55.375 55.803 0.022 0.000 0.925 386 Q CB 0.603 29.353 28.738 0.021 0.000 1.195 386 Q HN 0.714 nan 8.270 nan 0.000 0.417 387 L N 3.471 124.717 121.223 0.038 0.000 2.425 387 L HA 0.283 4.624 4.340 0.002 0.000 0.215 387 L C 0.127 177.022 176.870 0.042 0.000 1.065 387 L CA 0.338 55.203 54.840 0.042 0.000 0.842 387 L CB 0.390 42.472 42.059 0.039 0.000 1.033 387 L HN 0.541 nan 8.230 nan 0.000 0.474 388 L N -0.440 120.803 121.223 0.034 0.000 2.409 388 L HA 0.337 4.678 4.340 0.002 0.000 0.262 388 L C -1.856 175.032 176.870 0.031 0.000 0.992 388 L CA -1.482 53.377 54.840 0.031 0.000 0.817 388 L CB 2.612 44.671 42.059 -0.001 0.000 1.350 388 L HN -0.322 nan 8.230 nan 0.000 0.411 389 P HA -0.053 nan 4.420 nan 0.000 0.223 389 P C 0.018 177.388 177.300 0.117 0.000 1.151 389 P CA 0.803 63.950 63.100 0.077 0.000 0.787 389 P CB 0.266 32.028 31.700 0.103 0.000 0.788 390 V N -4.014 115.952 119.914 0.086 0.000 3.102 390 V HA 0.541 4.662 4.120 0.002 0.000 0.312 390 V C -0.315 175.816 176.094 0.061 0.000 1.135 390 V CA -1.870 60.477 62.300 0.079 0.000 1.022 390 V CB 2.207 34.071 31.823 0.069 0.000 1.056 390 V HN -0.263 nan 8.190 nan 0.000 0.436 391 K N 1.847 122.281 120.400 0.056 0.000 2.276 391 K HA 0.645 4.966 4.320 0.002 0.000 0.283 391 K C -0.428 176.202 176.600 0.051 0.000 1.044 391 K CA -0.498 55.820 56.287 0.052 0.000 0.944 391 K CB 0.740 33.270 32.500 0.050 0.000 1.012 391 K HN 0.860 nan 8.250 nan 0.000 0.472 392 R N 3.535 124.067 120.500 0.053 0.000 2.678 392 R HA 0.087 4.428 4.340 0.002 0.000 0.267 392 R C -1.365 174.969 176.300 0.056 0.000 1.173 392 R CA -0.610 55.522 56.100 0.052 0.000 1.061 392 R CB 1.037 31.362 30.300 0.042 0.000 1.262 392 R HN 0.584 nan 8.270 nan 0.000 0.427 393 K N 4.841 125.292 120.400 0.085 0.000 2.383 393 K HA 0.148 4.468 4.320 0.002 0.000 0.286 393 K C 0.971 177.568 176.600 -0.005 0.000 1.051 393 K CA -0.029 56.323 56.287 0.108 0.000 0.974 393 K CB 0.937 33.605 32.500 0.280 0.000 0.968 393 K HN 0.467 nan 8.250 nan 0.000 0.475 394 L N 1.580 122.709 121.223 -0.156 0.000 2.168 394 L HA 0.131 4.472 4.340 0.002 0.000 0.203 394 L C 1.169 177.932 176.870 -0.179 0.000 1.078 394 L CA 0.559 55.342 54.840 -0.095 0.000 0.780 394 L CB -0.258 41.799 42.059 -0.003 0.000 0.939 394 L HN 1.006 nan 8.230 nan 0.000 0.451 395 G N -0.752 107.669 108.800 -0.631 0.000 2.316 395 G HA2 -0.060 3.901 3.960 0.002 0.000 0.349 395 G HA3 -0.060 3.901 3.960 0.002 0.000 0.349 395 G C -1.266 173.215 174.900 -0.698 0.000 1.274 395 G CA -0.964 43.778 45.100 -0.596 0.000 1.018 395 G HN -0.130 nan 8.290 nan 0.000 0.486 396 F N 0.162 120.018 119.950 -0.156 0.000 2.384 396 F HA 0.710 5.238 4.527 0.001 0.000 0.338 396 F C 0.031 175.698 175.800 -0.223 0.000 1.103 396 F CA 0.067 58.066 58.000 -0.000 0.000 1.157 396 F CB 1.392 40.456 39.000 0.107 0.000 1.167 396 F HN 0.369 nan 8.300 nan 0.000 0.529 397 Y N 0.925 121.335 120.300 0.183 0.000 2.346 397 Y HA 0.326 4.877 4.550 0.001 0.000 0.332 397 Y C -0.283 175.701 175.900 0.140 0.000 0.985 397 Y CA -1.273 56.891 58.100 0.106 0.000 1.112 397 Y CB 1.264 39.741 38.460 0.028 0.000 1.170 397 Y HN 0.555 nan 8.280 nan 0.000 0.447 398 E N 1.290 121.624 120.200 0.224 0.000 2.392 398 E HA -0.071 4.280 4.350 0.002 0.000 0.259 398 E C 0.078 176.834 176.600 0.261 0.000 1.108 398 E CA -0.314 56.215 56.400 0.215 0.000 0.916 398 E CB 0.654 30.443 29.700 0.148 0.000 0.989 398 E HN 0.735 nan 8.360 nan 0.000 0.432 399 W N 1.794 123.132 121.300 0.062 0.000 2.359 399 W HA -0.165 4.496 4.660 0.002 0.000 0.275 399 W C 1.366 177.898 176.519 0.022 0.000 1.217 399 W CA 1.932 59.298 57.345 0.035 0.000 1.196 399 W CB -0.185 29.288 29.460 0.023 0.000 1.129 399 W HN 0.613 nan 8.180 nan 0.000 0.566 400 T N -2.693 111.898 114.554 0.063 0.000 3.134 400 T HA 0.246 4.597 4.350 0.002 0.000 0.260 400 T C 0.686 175.362 174.700 -0.041 0.000 1.027 400 T CA 0.204 62.261 62.100 -0.073 0.000 0.913 400 T CB -0.564 68.297 68.868 -0.011 0.000 1.046 400 T HN -0.004 nan 8.240 nan 0.000 0.553 401 S N 1.118 116.830 115.700 0.021 0.000 2.687 401 S HA 0.683 5.154 4.470 0.002 0.000 0.283 401 S C -0.284 174.333 174.600 0.028 0.000 1.170 401 S CA -1.176 57.060 58.200 0.060 0.000 1.008 401 S CB 1.439 64.736 63.200 0.161 0.000 1.026 401 S HN 0.417 nan 8.310 nan 0.000 0.541 402 R N 0.146 120.666 120.500 0.034 0.000 2.589 402 R HA 0.595 4.936 4.340 0.002 0.000 0.293 402 R C -1.265 175.037 176.300 0.004 0.000 0.963 402 R CA -0.825 55.255 56.100 -0.034 0.000 0.905 402 R CB 1.405 31.663 30.300 -0.069 0.000 1.144 402 R HN 0.639 nan 8.270 nan 0.000 0.459 403 L N 1.940 123.091 121.223 -0.121 0.000 2.307 403 L HA 0.464 4.805 4.340 0.002 0.000 0.284 403 L C -0.449 176.338 176.870 -0.138 0.000 1.023 403 L CA -0.402 54.342 54.840 -0.160 0.000 0.810 403 L CB 1.258 43.085 42.059 -0.386 0.000 1.231 403 L HN 0.497 nan 8.230 nan 0.000 0.423 404 R N 3.128 123.592 120.500 -0.060 0.000 2.460 404 R HA 0.728 5.069 4.340 0.002 0.000 0.303 404 R C -1.153 175.144 176.300 -0.005 0.000 0.968 404 R CA -0.331 55.732 56.100 -0.061 0.000 0.889 404 R CB 1.472 31.766 30.300 -0.011 0.000 1.123 404 R HN 0.840 nan 8.270 nan 0.000 0.455 405 S N 1.299 116.990 115.700 -0.015 0.000 2.627 405 S HA 0.406 4.877 4.470 0.002 0.000 0.283 405 S C -1.645 172.983 174.600 0.047 0.000 1.127 405 S CA -0.761 57.480 58.200 0.067 0.000 0.863 405 S CB 1.549 64.785 63.200 0.060 0.000 1.121 405 S HN 0.616 nan 8.310 nan 0.000 0.479 406 H N 0.530 119.637 119.070 0.062 0.000 2.539 406 H HA 0.600 5.157 4.556 0.001 0.000 0.332 406 H C -0.828 174.557 175.328 0.096 0.000 1.031 406 H CA -0.251 55.849 56.048 0.087 0.000 1.206 406 H CB 0.637 30.439 29.762 0.067 0.000 1.446 406 H HN 0.355 nan 8.280 nan 0.000 0.496 407 I N 2.682 123.374 120.570 0.203 0.000 2.433 407 I HA 0.238 4.409 4.170 0.002 0.000 0.292 407 I C -0.164 176.034 176.117 0.134 0.000 1.001 407 I CA -1.079 60.319 61.300 0.165 0.000 1.119 407 I CB 1.399 39.512 38.000 0.188 0.000 1.289 407 I HN 0.522 nan 8.210 nan 0.000 0.438 408 N N 6.461 125.206 118.700 0.074 0.000 2.479 408 N HA 0.187 4.928 4.740 0.002 0.000 0.257 408 N C -2.474 173.023 175.510 -0.021 0.000 1.232 408 N CA -1.515 51.552 53.050 0.028 0.000 0.920 408 N CB 0.061 38.548 38.487 0.001 0.000 1.105 408 N HN 0.252 nan 8.380 nan 0.000 0.444 409 P HA -0.041 nan 4.420 nan 0.000 0.258 409 P C 0.509 177.697 177.300 -0.186 0.000 1.187 409 P CA 0.792 63.838 63.100 -0.091 0.000 0.767 409 P CB -0.188 31.465 31.700 -0.078 0.000 0.770 410 T N -0.770 113.660 114.554 -0.207 0.000 6.386 410 T HA -0.172 4.179 4.350 0.002 0.000 0.278 410 T C 0.637 175.088 174.700 -0.414 0.000 2.163 410 T CA 0.910 62.730 62.100 -0.467 0.000 3.541 410 T CB -2.296 65.894 68.868 -1.130 0.000 1.383 410 T HN 0.644 nan 8.240 nan 0.000 1.186 411 G N -0.525 108.152 108.800 -0.205 0.000 2.535 411 G HA2 0.628 4.589 3.960 0.002 0.000 0.303 411 G HA3 0.628 4.589 3.960 0.002 0.000 0.303 411 G C -0.630 174.232 174.900 -0.064 0.000 1.237 411 G CA -0.053 44.957 45.100 -0.150 0.000 0.986 411 G HN 0.658 nan 8.290 nan 0.000 0.494 412 T N -0.768 113.750 114.554 -0.060 0.000 2.933 412 T HA 0.445 4.795 4.350 0.002 0.000 0.305 412 T C -0.781 173.912 174.700 -0.010 0.000 1.092 412 T CA -0.294 61.793 62.100 -0.023 0.000 1.008 412 T CB 1.979 70.822 68.868 -0.041 0.000 1.102 412 T HN 0.334 nan 8.240 nan 0.000 0.469 413 V N 3.615 123.539 119.914 0.017 0.000 2.370 413 V HA 0.523 4.644 4.120 0.002 0.000 0.279 413 V C -0.552 175.554 176.094 0.021 0.000 1.029 413 V CA -0.722 61.593 62.300 0.024 0.000 0.870 413 V CB 1.283 33.131 31.823 0.041 0.000 0.984 413 V HN 0.660 nan 8.190 nan 0.000 0.451 414 L N 7.274 128.508 121.223 0.017 0.000 2.296 414 L HA 0.667 5.008 4.340 0.002 0.000 0.286 414 L C -0.639 176.247 176.870 0.027 0.000 1.023 414 L CA 0.221 55.075 54.840 0.023 0.000 0.812 414 L CB 1.152 43.220 42.059 0.016 0.000 1.223 414 L HN 0.517 nan 8.230 nan 0.000 0.421 415 L N 3.949 125.191 121.223 0.031 0.000 2.319 415 L HA 0.654 4.995 4.340 0.002 0.000 0.267 415 L C -0.647 176.253 176.870 0.051 0.000 1.011 415 L CA -0.767 54.088 54.840 0.025 0.000 0.818 415 L CB 1.910 43.967 42.059 -0.005 0.000 1.316 415 L HN 0.603 nan 8.230 nan 0.000 0.432 416 Q N 1.521 121.355 119.800 0.056 0.000 2.321 416 Q HA 0.578 4.919 4.340 0.002 0.000 0.270 416 Q C -1.908 174.155 176.000 0.105 0.000 1.032 416 Q CA -0.691 55.166 55.803 0.090 0.000 0.784 416 Q CB 1.975 30.765 28.738 0.086 0.000 1.264 416 Q HN 0.425 nan 8.270 nan 0.000 0.448 417 L N 4.222 125.536 121.223 0.151 0.000 2.298 417 L HA 0.404 4.745 4.340 0.002 0.000 0.284 417 L C -0.678 176.320 176.870 0.212 0.000 1.013 417 L CA -0.277 54.663 54.840 0.167 0.000 0.824 417 L CB 1.594 43.754 42.059 0.168 0.000 1.221 417 L HN 0.590 nan 8.230 nan 0.000 0.418 418 E N 2.743 123.067 120.200 0.207 0.000 2.175 418 E HA 0.232 4.583 4.350 0.002 0.000 0.278 418 E C -0.518 176.211 176.600 0.215 0.000 0.969 418 E CA -0.536 55.982 56.400 0.197 0.000 0.796 418 E CB 1.693 31.490 29.700 0.161 0.000 1.104 418 E HN 0.420 nan 8.360 nan 0.000 0.395 419 N N 1.533 120.355 118.700 0.203 0.000 2.513 419 N HA -0.017 4.724 4.740 0.002 0.000 0.268 419 N C 0.866 176.485 175.510 0.182 0.000 1.180 419 N CA 0.239 53.402 53.050 0.189 0.000 0.948 419 N CB 0.957 39.544 38.487 0.167 0.000 1.083 419 N HN 0.443 nan 8.380 nan 0.000 0.455 420 T N 1.061 115.736 114.554 0.201 0.000 3.035 420 T HA -0.036 4.315 4.350 0.002 0.000 0.268 420 T C 2.013 176.787 174.700 0.124 0.000 1.109 420 T CA 0.499 62.724 62.100 0.207 0.000 1.119 420 T CB 0.082 69.099 68.868 0.249 0.000 0.900 420 T HN 0.453 nan 8.240 nan 0.000 0.503 421 M N 0.813 120.469 119.600 0.093 0.000 2.132 421 M HA 0.001 4.482 4.480 0.002 0.000 0.263 421 M C 2.454 178.792 176.300 0.063 0.000 1.065 421 M CA 1.499 56.835 55.300 0.060 0.000 1.122 421 M CB -0.928 31.697 32.600 0.041 0.000 1.365 421 M HN 0.300 nan 8.290 nan 0.000 0.411 422 Q N -0.167 119.680 119.800 0.079 0.000 2.297 422 Q HA 0.046 4.387 4.340 0.002 0.000 0.204 422 Q C 1.845 177.886 176.000 0.068 0.000 0.962 422 Q CA 1.140 56.985 55.803 0.070 0.000 0.879 422 Q CB -0.008 28.778 28.738 0.080 0.000 0.947 422 Q HN 0.465 nan 8.270 nan 0.000 0.462 423 M N -1.331 118.321 119.600 0.088 0.000 2.248 423 M HA -0.070 4.411 4.480 0.002 0.000 0.265 423 M C 2.104 178.442 176.300 0.063 0.000 1.079 423 M CA 1.282 56.632 55.300 0.084 0.000 1.150 423 M CB -0.037 32.644 32.600 0.134 0.000 1.366 423 M HN 0.233 nan 8.290 nan 0.000 0.433 424 S N 0.852 116.589 115.700 0.061 0.000 2.419 424 S HA -0.079 4.392 4.470 0.002 0.000 0.233 424 S C 1.377 175.993 174.600 0.027 0.000 1.016 424 S CA 0.786 59.008 58.200 0.037 0.000 0.974 424 S CB -0.919 62.298 63.200 0.028 0.000 0.786 424 S HN 0.491 nan 8.310 nan 0.000 0.492 425 L N 2.395 123.637 121.223 0.031 0.000 2.933 425 L HA 0.136 4.477 4.340 0.002 0.000 0.258 425 L C 0.547 177.430 176.870 0.022 0.000 1.253 425 L CA -0.015 54.839 54.840 0.024 0.000 1.096 425 L CB -0.646 41.429 42.059 0.027 0.000 1.432 425 L HN 0.429 nan 8.230 nan 0.000 0.418 426 K N -0.807 119.605 120.400 0.020 0.000 2.266 426 K HA 0.413 4.734 4.320 0.002 0.000 0.274 426 K C -1.060 175.546 176.600 0.010 0.000 1.090 426 K CA -0.528 55.768 56.287 0.015 0.000 0.925 426 K CB 1.334 33.842 32.500 0.014 0.000 1.225 426 K HN -0.062 nan 8.250 nan 0.000 0.458 427 D N 0.000 120.405 120.400 0.009 0.000 6.856 427 D HA 0.000 4.641 4.640 0.002 0.000 0.175 427 D CA 0.000 54.004 54.000 0.007 0.000 0.868 427 D CB 0.000 40.804 40.800 0.007 0.000 0.688 427 D HN 0.000 nan 8.370 nan 0.000 0.683