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 3qfh_1_H DATA FIRST_RESID 28 DATA SEQUENCE SEELYYSVEY KNTATFNKLV KKKSLNVVYN IPELHVAQIK MTKMHANALA DATA SEQUENCE NYKNDIKYIN ATCSTCITXX XXIDRTSNES LFSRQWDMNK ITNNGASYDD DATA SEQUENCE LPKHANTKIA IIDTGVMKNH DDLKNNFSTD SKNLVPLNGF RGTEPEETGD DATA SEQUENCE VHDVNDRKGH GTMVSGQTSA NGKLIGVAPN NKFTMYRVFG SKKTELLWVS DATA SEQUENCE KAIVQAANDG NQVINISVGS YIILDKNDHQ TFRKDEKVEY DALQKAINYA DATA SEQUENCE KKKKSIVVAA AGNDGIDVND KQKLKLQREY QGNGEVKDVP ASMDNVVTVG DATA SEQUENCE STDQKSNLSE FSNFGMNYTD IAAPGGSFAY LNQFGVDKWM NEGYMHKENI DATA SEQUENCE LTTANNGRYI YQAGTSLATP KVSGALALII DKYHLEKHPD KAIELLYQHG DATA SEQUENCE TSKNNKPFSR YGHGELDVYK ALNVANQKAS 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.619 174.600 0.032 0.000 1.055 28 S CA 0.000 58.209 58.200 0.014 0.000 1.107 28 S CB 0.000 63.202 63.200 0.003 0.000 0.593 29 E N 0.616 120.842 120.200 0.043 0.000 2.373 29 E HA 0.394 4.744 4.350 0.000 0.000 0.263 29 E C -0.223 176.417 176.600 0.066 0.000 1.073 29 E CA -0.664 55.766 56.400 0.050 0.000 0.894 29 E CB 0.706 30.436 29.700 0.050 0.000 1.008 29 E HN 0.389 nan 8.360 nan 0.000 0.420 30 E N 2.546 122.778 120.200 0.053 0.000 2.089 30 E HA 0.214 4.564 4.350 0.000 0.000 0.284 30 E C -0.787 175.823 176.600 0.018 0.000 1.023 30 E CA -0.369 56.058 56.400 0.045 0.000 0.819 30 E CB 0.607 30.310 29.700 0.004 0.000 1.076 30 E HN 0.404 nan 8.360 nan 0.000 0.396 31 L N 3.378 124.648 121.223 0.078 0.000 2.358 31 L HA 0.410 4.750 4.340 0.000 0.000 0.268 31 L C -0.557 176.255 176.870 -0.096 0.000 1.032 31 L CA -1.188 53.660 54.840 0.013 0.000 0.805 31 L CB 0.705 42.747 42.059 -0.029 0.000 1.253 31 L HN 0.508 nan 8.230 nan 0.000 0.452 32 Y N 0.236 120.434 120.300 -0.169 0.000 2.365 32 Y HA 0.349 4.899 4.550 0.000 0.000 0.340 32 Y C -0.652 175.066 175.900 -0.305 0.000 1.016 32 Y CA 0.114 58.132 58.100 -0.137 0.000 1.196 32 Y CB 0.468 38.833 38.460 -0.158 0.000 1.167 32 Y HN 0.203 nan 8.280 nan 0.000 0.509 33 Y N 0.577 120.946 120.300 0.115 0.000 2.409 33 Y HA 0.447 4.997 4.550 0.000 0.000 0.343 33 Y C -0.024 175.925 175.900 0.082 0.000 0.973 33 Y CA -0.931 57.212 58.100 0.072 0.000 1.064 33 Y CB 1.949 40.441 38.460 0.053 0.000 1.207 33 Y HN 0.396 nan 8.280 nan 0.000 0.452 34 S N 2.456 118.261 115.700 0.175 0.000 2.480 34 S HA 0.675 5.145 4.470 0.000 0.000 0.286 34 S C -0.756 173.924 174.600 0.134 0.000 1.180 34 S CA -0.715 57.564 58.200 0.133 0.000 1.075 34 S CB 0.999 64.235 63.200 0.060 0.000 0.996 34 S HN 0.351 nan 8.310 nan 0.000 0.487 35 V N 2.886 122.889 119.914 0.148 0.000 2.638 35 V HA 0.426 4.546 4.120 0.000 0.000 0.306 35 V C -0.248 175.903 176.094 0.095 0.000 1.052 35 V CA -0.783 61.602 62.300 0.142 0.000 0.885 35 V CB 1.910 33.855 31.823 0.203 0.000 0.999 35 V HN 0.885 nan 8.190 nan 0.000 0.424 36 E N 3.748 123.995 120.200 0.079 0.000 2.113 36 E HA 0.516 4.866 4.350 0.000 0.000 0.273 36 E C -1.436 175.141 176.600 -0.039 0.000 0.924 36 E CA -0.560 55.824 56.400 -0.028 0.000 0.764 36 E CB 1.038 30.784 29.700 0.076 0.000 1.104 36 E HN 0.683 nan 8.360 nan 0.000 0.406 37 Y N 2.155 122.367 120.300 -0.147 0.000 2.534 37 Y HA 0.489 5.039 4.550 0.000 0.000 0.329 37 Y C 0.626 176.464 175.900 -0.104 0.000 1.154 37 Y CA -1.001 57.009 58.100 -0.150 0.000 1.192 37 Y CB 1.011 39.230 38.460 -0.401 0.000 1.275 37 Y HN 0.277 nan 8.280 nan 0.000 0.491 38 K N 0.244 120.714 120.400 0.118 0.000 2.211 38 K HA 0.055 4.375 4.320 0.000 0.000 0.201 38 K C -0.042 176.534 176.600 -0.039 0.000 1.052 38 K CA 0.635 56.901 56.287 -0.034 0.000 0.973 38 K CB 0.261 32.756 32.500 -0.008 0.000 0.766 38 K HN 0.747 nan 8.250 nan 0.000 0.466 39 N N -0.363 118.462 118.700 0.208 0.000 2.371 39 N HA 0.061 4.801 4.740 0.000 0.000 0.280 39 N C -0.102 175.646 175.510 0.396 0.000 1.084 39 N CA -0.053 53.133 53.050 0.228 0.000 0.892 39 N CB 1.968 40.532 38.487 0.129 0.000 1.653 39 N HN -0.247 nan 8.380 nan 0.000 0.480 40 T N 1.712 116.524 114.554 0.429 0.000 2.684 40 T HA -0.117 4.233 4.350 0.000 0.000 0.267 40 T C 1.824 176.633 174.700 0.183 0.000 1.036 40 T CA 2.017 64.319 62.100 0.337 0.000 1.148 40 T CB -0.205 68.822 68.868 0.265 0.000 0.863 40 T HN 0.684 nan 8.240 nan 0.000 0.436 41 A N 1.754 124.657 122.820 0.139 0.000 1.877 41 A HA -0.139 4.181 4.320 0.000 0.000 0.216 41 A C 2.665 180.281 177.584 0.054 0.000 1.186 41 A CA 2.423 54.505 52.037 0.074 0.000 0.620 41 A CB -1.347 17.690 19.000 0.062 0.000 0.822 41 A HN 0.638 nan 8.150 nan 0.000 0.443 42 T N -3.466 111.140 114.554 0.086 0.000 2.867 42 T HA -0.129 4.221 4.350 0.000 0.000 0.268 42 T C 1.710 176.443 174.700 0.054 0.000 1.057 42 T CA 1.472 63.612 62.100 0.066 0.000 1.136 42 T CB -0.472 68.452 68.868 0.092 0.000 0.874 42 T HN 0.303 nan 8.240 nan 0.000 0.466 43 F N 3.262 123.166 119.950 -0.076 0.000 2.113 43 F HA 0.025 4.552 4.527 0.000 0.000 0.297 43 F C 2.033 177.703 175.800 -0.218 0.000 1.103 43 F CA 1.212 59.084 58.000 -0.213 0.000 1.248 43 F CB -0.630 38.035 39.000 -0.558 0.000 0.999 43 F HN 0.061 nan 8.300 nan 0.000 0.475 44 N N 0.865 119.435 118.700 -0.216 0.000 2.104 44 N HA -0.224 4.516 4.740 0.000 0.000 0.190 44 N C 1.927 177.280 175.510 -0.262 0.000 1.024 44 N CA 1.491 54.379 53.050 -0.271 0.000 0.853 44 N CB -0.573 37.851 38.487 -0.105 0.000 1.008 44 N HN 0.388 nan 8.380 nan 0.000 0.424 45 K N 0.366 120.663 120.400 -0.172 0.000 2.097 45 K HA -0.071 4.249 4.320 0.000 0.000 0.205 45 K C 1.873 178.356 176.600 -0.195 0.000 1.050 45 K CA 0.624 56.826 56.287 -0.141 0.000 0.938 45 K CB -0.094 32.362 32.500 -0.074 0.000 0.718 45 K HN 0.015 nan 8.250 nan 0.000 0.442 46 L N 0.777 121.846 121.223 -0.257 0.000 2.109 46 L HA -0.090 4.250 4.340 0.000 0.000 0.207 46 L C 1.934 178.567 176.870 -0.395 0.000 1.086 46 L CA 1.174 55.826 54.840 -0.314 0.000 0.760 46 L CB -0.221 41.661 42.059 -0.296 0.000 0.910 46 L HN -0.054 nan 8.230 nan 0.000 0.437 47 V N -0.157 119.436 119.914 -0.534 0.000 2.332 47 V HA -0.290 3.830 4.120 0.000 0.000 0.248 47 V C 2.716 178.628 176.094 -0.303 0.000 1.055 47 V CA 1.675 63.681 62.300 -0.492 0.000 1.038 47 V CB -0.710 30.751 31.823 -0.605 0.000 0.651 47 V HN 0.407 nan 8.190 nan 0.000 0.450 48 K N 0.285 120.533 120.400 -0.252 0.000 1.985 48 K HA -0.198 4.122 4.320 0.000 0.000 0.210 48 K C 2.203 178.707 176.600 -0.161 0.000 1.047 48 K CA 1.640 57.822 56.287 -0.175 0.000 0.932 48 K CB -0.521 31.895 32.500 -0.139 0.000 0.716 48 K HN 0.418 nan 8.250 nan 0.000 0.439 49 K N 1.144 121.444 120.400 -0.168 0.000 2.059 49 K HA -0.178 4.142 4.320 0.000 0.000 0.212 49 K C 1.442 177.945 176.600 -0.161 0.000 1.050 49 K CA 1.535 57.734 56.287 -0.146 0.000 0.927 49 K CB 0.116 32.525 32.500 -0.152 0.000 0.714 49 K HN -0.086 nan 8.250 nan 0.000 0.447 50 K N 0.457 120.728 120.400 -0.214 0.000 2.404 50 K HA 0.081 4.401 4.320 0.000 0.000 0.194 50 K C 0.102 176.573 176.600 -0.215 0.000 1.023 50 K CA 0.326 56.479 56.287 -0.224 0.000 1.094 50 K CB 0.613 32.946 32.500 -0.278 0.000 0.841 50 K HN 0.176 nan 8.250 nan 0.000 0.523 51 S N 1.145 116.735 115.700 -0.185 0.000 3.631 51 S HA -0.151 4.319 4.470 0.000 0.000 0.366 51 S C 0.206 174.706 174.600 -0.166 0.000 0.993 51 S CA 0.224 58.330 58.200 -0.157 0.000 1.167 51 S CB -1.896 61.225 63.200 -0.132 0.000 0.909 51 S HN 0.308 nan 8.310 nan 0.000 0.478 52 L N 1.238 122.349 121.223 -0.187 0.000 2.416 52 L HA 0.264 4.604 4.340 0.000 0.000 0.272 52 L C 0.901 177.706 176.870 -0.109 0.000 1.161 52 L CA -0.269 54.476 54.840 -0.158 0.000 0.845 52 L CB 0.279 42.229 42.059 -0.181 0.000 1.119 52 L HN 0.212 nan 8.230 nan 0.000 0.464 53 N N 2.869 121.527 118.700 -0.070 0.000 2.719 53 N HA 0.138 4.878 4.740 0.000 0.000 0.243 53 N C -0.870 174.642 175.510 0.003 0.000 1.104 53 N CA -0.341 52.685 53.050 -0.040 0.000 0.981 53 N CB 0.517 38.977 38.487 -0.045 0.000 1.290 53 N HN 0.267 nan 8.380 nan 0.000 0.513 54 V N 3.711 123.637 119.914 0.020 0.000 2.439 54 V HA 0.022 4.142 4.120 0.000 0.000 0.271 54 V C 1.547 177.708 176.094 0.112 0.000 1.040 54 V CA -0.206 62.150 62.300 0.094 0.000 1.002 54 V CB 0.823 32.706 31.823 0.099 0.000 1.000 54 V HN 0.554 nan 8.190 nan 0.000 0.477 55 V N 2.319 122.341 119.914 0.180 0.000 3.578 55 V HA 0.454 4.574 4.120 0.000 0.000 0.290 55 V C -0.033 176.268 176.094 0.345 0.000 1.376 55 V CA 0.229 62.669 62.300 0.232 0.000 1.083 55 V CB -0.621 31.376 31.823 0.290 0.000 0.911 55 V HN 0.663 nan 8.190 nan 0.000 0.433 56 Y N 0.469 120.863 120.300 0.156 0.000 2.521 56 Y HA 0.648 5.198 4.550 -0.000 0.000 0.326 56 Y C -1.273 174.715 175.900 0.146 0.000 1.176 56 Y CA -0.878 57.311 58.100 0.148 0.000 1.079 56 Y CB 1.772 40.364 38.460 0.221 0.000 1.341 56 Y HN 0.228 nan 8.280 nan 0.000 0.456 57 N N 3.773 122.433 118.700 -0.067 0.000 2.371 57 N HA 0.568 5.308 4.740 0.000 0.000 0.280 57 N C -2.017 173.462 175.510 -0.052 0.000 1.084 57 N CA -0.452 52.624 53.050 0.043 0.000 0.892 57 N CB 1.652 40.172 38.487 0.056 0.000 1.653 57 N HN 0.558 nan 8.380 nan 0.000 0.480 58 I N 4.171 124.751 120.570 0.017 0.000 2.537 58 I HA 0.326 4.496 4.170 0.000 0.000 0.276 58 I C -1.734 174.318 176.117 -0.108 0.000 1.063 58 I CA -1.886 59.378 61.300 -0.061 0.000 1.144 58 I CB 1.992 39.968 38.000 -0.039 0.000 1.252 58 I HN 0.384 nan 8.210 nan 0.000 0.480 59 P HA -0.155 nan 4.420 nan 0.000 0.216 59 P C 1.097 178.180 177.300 -0.361 0.000 1.150 59 P CA 1.372 64.382 63.100 -0.149 0.000 0.837 59 P CB 0.333 31.980 31.700 -0.089 0.000 0.786 60 E N -0.807 119.214 120.200 -0.299 0.000 2.209 60 E HA -0.098 4.252 4.350 0.000 0.000 0.196 60 E C 1.563 177.980 176.600 -0.305 0.000 0.993 60 E CA 0.911 57.117 56.400 -0.323 0.000 0.819 60 E CB -0.636 28.783 29.700 -0.469 0.000 0.745 60 E HN 0.293 nan 8.360 nan 0.000 0.477 61 L N -1.207 119.839 121.223 -0.294 0.000 2.693 61 L HA 0.237 4.577 4.340 0.000 0.000 0.235 61 L C -0.383 176.379 176.870 -0.182 0.000 1.127 61 L CA -0.199 54.538 54.840 -0.171 0.000 0.914 61 L CB -0.239 41.733 42.059 -0.145 0.000 1.193 61 L HN 0.180 nan 8.230 nan 0.000 0.502 62 H N -0.573 118.261 119.070 -0.393 0.000 2.756 62 H HA -0.108 4.448 4.556 0.000 0.000 0.315 62 H C -0.366 174.255 175.328 -1.178 0.000 1.210 62 H CA 0.665 56.111 56.048 -1.002 0.000 1.150 62 H CB -1.510 27.764 29.762 -0.814 0.000 1.463 62 H HN 0.251 nan 8.280 nan 0.000 0.427 63 V N -2.941 116.682 119.914 -0.485 0.000 2.876 63 V HA 1.013 5.133 4.120 0.000 0.000 0.312 63 V C -0.085 176.061 176.094 0.088 0.000 1.085 63 V CA -0.309 61.880 62.300 -0.186 0.000 0.945 63 V CB 2.657 34.441 31.823 -0.065 0.000 1.017 63 V HN 0.612 nan 8.190 nan 0.000 0.428 64 A N 2.802 125.723 122.820 0.168 0.000 2.594 64 A HA 0.848 5.168 4.320 0.000 0.000 0.291 64 A C -1.137 176.600 177.584 0.253 0.000 1.105 64 A CA -0.738 51.449 52.037 0.251 0.000 0.694 64 A CB 2.169 21.339 19.000 0.283 0.000 1.291 64 A HN 1.094 nan 8.150 nan 0.000 0.410 65 Q N 0.418 120.399 119.800 0.301 0.000 2.337 65 Q HA 0.753 5.093 4.340 0.000 0.000 0.266 65 Q C -1.759 174.405 176.000 0.273 0.000 1.023 65 Q CA -0.511 55.464 55.803 0.287 0.000 0.829 65 Q CB 1.383 30.313 28.738 0.320 0.000 1.306 65 Q HN 0.668 nan 8.270 nan 0.000 0.449 66 I N 2.843 123.555 120.570 0.237 0.000 2.533 66 I HA 0.378 4.548 4.170 0.000 0.000 0.290 66 I C -0.709 175.458 176.117 0.084 0.000 1.056 66 I CA -0.861 60.537 61.300 0.162 0.000 1.057 66 I CB 2.195 40.297 38.000 0.170 0.000 1.240 66 I HN 0.437 nan 8.210 nan 0.000 0.423 67 K N 8.466 128.822 120.400 -0.072 0.000 2.253 67 K HA 0.716 5.036 4.320 0.000 0.000 0.277 67 K C -0.925 175.644 176.600 -0.051 0.000 1.053 67 K CA -0.305 55.826 56.287 -0.260 0.000 0.892 67 K CB 0.757 32.966 32.500 -0.484 0.000 1.102 67 K HN 0.725 nan 8.250 nan 0.000 0.469 68 M N 0.397 120.047 119.600 0.084 0.000 2.833 68 M HA 0.277 4.757 4.480 0.000 0.000 0.270 68 M C -0.468 175.965 176.300 0.223 0.000 1.209 68 M CA -1.052 54.327 55.300 0.132 0.000 0.826 68 M CB 1.399 34.056 32.600 0.095 0.000 1.657 68 M HN 0.441 nan 8.290 nan 0.000 0.492 69 T N -1.380 113.296 114.554 0.203 0.000 2.828 69 T HA 0.301 4.651 4.350 0.000 0.000 0.290 69 T C 0.744 175.523 174.700 0.131 0.000 1.019 69 T CA -0.088 62.104 62.100 0.152 0.000 1.031 69 T CB 1.492 70.381 68.868 0.035 0.000 1.001 69 T HN 0.916 nan 8.240 nan 0.000 0.531 70 K N 0.843 121.331 120.400 0.146 0.000 2.020 70 K HA -0.089 4.231 4.320 0.000 0.000 0.212 70 K C 2.374 178.961 176.600 -0.022 0.000 1.050 70 K CA 2.025 58.389 56.287 0.129 0.000 0.929 70 K CB -0.697 31.872 32.500 0.115 0.000 0.714 70 K HN 0.752 nan 8.250 nan 0.000 0.443 71 M N -0.726 118.824 119.600 -0.082 0.000 2.080 71 M HA -0.216 4.264 4.480 0.000 0.000 0.260 71 M C 2.159 178.394 176.300 -0.108 0.000 1.068 71 M CA 2.126 57.342 55.300 -0.139 0.000 1.109 71 M CB -0.645 31.828 32.600 -0.212 0.000 1.342 71 M HN 0.366 nan 8.290 nan 0.000 0.405 72 H N -0.497 118.559 119.070 -0.025 0.000 2.421 72 H HA -0.044 4.512 4.556 0.000 0.000 0.298 72 H C 2.204 177.501 175.328 -0.052 0.000 1.087 72 H CA 1.064 57.094 56.048 -0.030 0.000 1.330 72 H CB -0.030 29.712 29.762 -0.033 0.000 1.388 72 H HN 0.453 nan 8.280 nan 0.000 0.526 73 A N 1.122 123.928 122.820 -0.024 0.000 1.873 73 A HA -0.218 4.102 4.320 0.000 0.000 0.215 73 A C 2.013 179.681 177.584 0.140 0.000 1.186 73 A CA 1.926 53.880 52.037 -0.138 0.000 0.616 73 A CB -0.590 17.937 19.000 -0.787 0.000 0.823 73 A HN 0.450 nan 8.150 nan 0.000 0.442 74 N N 0.142 118.871 118.700 0.048 0.000 2.166 74 N HA -0.058 4.682 4.740 0.000 0.000 0.186 74 N C 1.828 177.375 175.510 0.063 0.000 1.019 74 N CA 1.356 54.370 53.050 -0.060 0.000 0.856 74 N CB -0.259 38.064 38.487 -0.273 0.000 0.993 74 N HN 0.500 nan 8.380 nan 0.000 0.426 75 A N 0.552 123.422 122.820 0.083 0.000 1.898 75 A HA -0.068 4.252 4.320 0.000 0.000 0.216 75 A C 2.061 179.798 177.584 0.256 0.000 1.181 75 A CA 0.876 53.001 52.037 0.146 0.000 0.620 75 A CB -0.676 18.422 19.000 0.164 0.000 0.819 75 A HN 0.248 nan 8.150 nan 0.000 0.442 76 L N -0.178 121.177 121.223 0.219 0.000 2.131 76 L HA -0.076 4.264 4.340 0.000 0.000 0.210 76 L C 2.589 179.640 176.870 0.302 0.000 1.092 76 L CA 1.902 56.880 54.840 0.230 0.000 0.759 76 L CB -0.573 41.546 42.059 0.100 0.000 0.903 76 L HN 0.349 nan 8.230 nan 0.000 0.435 77 A N 0.026 123.010 122.820 0.273 0.000 2.121 77 A HA -0.181 4.139 4.320 0.000 0.000 0.218 77 A C 1.722 179.428 177.584 0.203 0.000 1.154 77 A CA 1.325 53.522 52.037 0.266 0.000 0.679 77 A CB -1.008 18.227 19.000 0.391 0.000 0.795 77 A HN 0.751 nan 8.150 nan 0.000 0.458 78 N N -1.819 116.984 118.700 0.171 0.000 2.461 78 N HA -0.027 4.713 4.740 0.000 0.000 0.188 78 N C -0.256 175.209 175.510 -0.075 0.000 1.134 78 N CA 0.145 53.213 53.050 0.029 0.000 0.878 78 N CB -0.738 37.721 38.487 -0.046 0.000 0.972 78 N HN 0.469 nan 8.380 nan 0.000 0.456 79 Y N 1.251 121.583 120.300 0.053 0.000 2.667 79 Y HA 0.259 4.809 4.550 0.000 0.000 0.340 79 Y C 0.938 176.865 175.900 0.044 0.000 1.303 79 Y CA -0.641 57.486 58.100 0.044 0.000 1.769 79 Y CB 0.578 39.066 38.460 0.046 0.000 1.804 79 Y HN -0.097 nan 8.280 nan 0.000 0.451 80 K N 0.224 120.671 120.400 0.079 0.000 2.211 80 K HA -0.114 4.206 4.320 0.000 0.000 0.203 80 K C 1.027 177.658 176.600 0.051 0.000 1.050 80 K CA 0.729 57.047 56.287 0.052 0.000 0.945 80 K CB 0.013 32.521 32.500 0.013 0.000 0.732 80 K HN 0.540 nan 8.250 nan 0.000 0.451 81 N N 1.288 120.030 118.700 0.070 0.000 2.396 81 N HA -0.096 4.644 4.740 0.000 0.000 0.180 81 N C 0.767 176.329 175.510 0.088 0.000 1.028 81 N CA 1.032 54.120 53.050 0.064 0.000 0.893 81 N CB 0.076 38.602 38.487 0.066 0.000 0.967 81 N HN 0.249 nan 8.380 nan 0.000 0.440 82 D N -0.578 119.904 120.400 0.137 0.000 2.431 82 D HA 0.138 4.778 4.640 0.000 0.000 0.227 82 D C 0.266 176.678 176.300 0.187 0.000 1.030 82 D CA 0.171 54.272 54.000 0.168 0.000 0.897 82 D CB 1.094 42.006 40.800 0.186 0.000 1.058 82 D HN 0.048 nan 8.370 nan 0.000 0.500 83 I N 1.517 122.183 120.570 0.159 0.000 2.378 83 I HA 0.203 4.373 4.170 0.000 0.000 0.291 83 I C 1.263 177.386 176.117 0.010 0.000 0.992 83 I CA -0.371 61.009 61.300 0.133 0.000 1.154 83 I CB 2.263 40.366 38.000 0.172 0.000 1.315 83 I HN -0.188 nan 8.210 nan 0.000 0.448 84 K N 4.752 125.104 120.400 -0.080 0.000 2.078 84 K HA 0.078 4.398 4.320 0.000 0.000 0.203 84 K C -0.592 175.696 176.600 -0.521 0.000 1.043 84 K CA 1.164 57.235 56.287 -0.361 0.000 0.960 84 K CB 0.460 32.725 32.500 -0.391 0.000 0.761 84 K HN 0.458 nan 8.250 nan 0.000 0.448 85 Y N -0.899 119.427 120.300 0.043 0.000 2.597 85 Y HA 0.488 5.038 4.550 0.000 0.000 0.340 85 Y C -1.012 174.887 175.900 -0.002 0.000 1.097 85 Y CA -1.208 56.905 58.100 0.022 0.000 1.037 85 Y CB 1.686 40.151 38.460 0.009 0.000 1.305 85 Y HN -0.076 nan 8.280 nan 0.000 0.463 86 I N 3.423 124.060 120.570 0.111 0.000 2.680 86 I HA 0.449 4.619 4.170 0.000 0.000 0.291 86 I C -2.048 173.893 176.117 -0.294 0.000 1.244 86 I CA -0.374 60.889 61.300 -0.061 0.000 1.042 86 I CB 1.530 39.473 38.000 -0.096 0.000 1.277 86 I HN 0.912 nan 8.210 nan 0.000 0.423 87 N N 6.015 124.622 118.700 -0.155 0.000 2.329 87 N HA 0.560 5.300 4.740 0.000 0.000 0.282 87 N C -0.985 174.527 175.510 0.004 0.000 1.198 87 N CA -0.785 52.165 53.050 -0.166 0.000 0.790 87 N CB 2.172 40.598 38.487 -0.102 0.000 1.579 87 N HN 0.580 nan 8.380 nan 0.000 0.475 88 A N 1.159 123.967 122.820 -0.021 0.000 2.546 88 A HA 0.233 4.553 4.320 0.000 0.000 0.243 88 A C 0.422 177.918 177.584 -0.147 0.000 1.063 88 A CA 0.241 52.127 52.037 -0.251 0.000 0.757 88 A CB -0.452 18.438 19.000 -0.183 0.000 0.991 88 A HN 0.613 nan 8.150 nan 0.000 0.503 89 T N 2.790 117.246 114.554 -0.163 0.000 2.902 89 T HA 0.246 4.596 4.350 0.000 0.000 0.301 89 T C 0.790 175.429 174.700 -0.101 0.000 1.012 89 T CA 0.313 62.353 62.100 -0.101 0.000 1.151 89 T CB -0.631 68.179 68.868 -0.097 0.000 0.946 89 T HN 0.953 nan 8.240 nan 0.000 0.542 90 C N 3.405 122.659 119.300 -0.077 0.000 2.590 90 C HA 0.227 4.687 4.460 0.000 0.000 0.411 90 C C 1.767 176.736 174.990 -0.036 0.000 1.420 90 C CA -0.724 58.263 59.018 -0.052 0.000 1.643 90 C CB -0.959 26.752 27.740 -0.049 0.000 2.528 90 C HN 0.889 nan 8.230 nan 0.000 0.606 91 S N 1.689 117.386 115.700 -0.004 0.000 2.441 91 S HA 0.009 4.479 4.470 0.000 0.000 0.224 91 S C 1.443 176.081 174.600 0.063 0.000 1.043 91 S CA 1.026 59.261 58.200 0.058 0.000 0.948 91 S CB -0.010 63.214 63.200 0.040 0.000 0.810 91 S HN 1.018 nan 8.310 nan 0.000 0.504 92 T N -0.528 114.041 114.554 0.024 0.000 3.355 92 T HA 0.244 4.594 4.350 0.000 0.000 0.276 92 T C 1.234 175.942 174.700 0.013 0.000 1.003 92 T CA -0.104 62.004 62.100 0.013 0.000 0.943 92 T CB -0.705 68.175 68.868 0.021 0.000 1.158 92 T HN 0.484 nan 8.240 nan 0.000 0.513 93 C N 0.849 120.147 119.300 -0.003 0.000 2.538 93 C HA 0.490 4.950 4.460 0.000 0.000 0.281 93 C C 1.447 176.441 174.990 0.005 0.000 1.320 93 C CA -0.774 58.249 59.018 0.008 0.000 1.714 93 C CB -1.368 26.361 27.740 -0.018 0.000 2.095 93 C HN 0.837 nan 8.230 nan 0.000 0.497 94 I N 2.705 123.247 120.570 -0.046 0.000 2.813 94 I HA 0.313 4.483 4.170 0.000 0.000 0.287 94 I C 0.362 176.473 176.117 -0.010 0.000 1.196 94 I CA 0.266 61.535 61.300 -0.053 0.000 1.421 94 I CB 0.232 38.173 38.000 -0.098 0.000 1.365 94 I HN 0.198 nan 8.210 nan 0.000 0.591 101 D N 5.185 125.472 120.400 -0.188 0.000 2.295 101 D HA 0.373 5.013 4.640 0.000 0.000 0.248 101 D C 0.738 176.903 176.300 -0.224 0.000 1.154 101 D CA 0.087 53.989 54.000 -0.163 0.000 0.857 101 D CB 1.211 41.954 40.800 -0.096 0.000 1.117 101 D HN 0.435 nan 8.370 nan 0.000 0.468 102 R N 1.292 121.651 120.500 -0.236 0.000 2.369 102 R HA 0.092 4.432 4.340 0.000 0.000 0.210 102 R C 1.487 177.764 176.300 -0.038 0.000 0.881 102 R CA 0.614 56.555 56.100 -0.264 0.000 1.031 102 R CB 0.589 30.591 30.300 -0.495 0.000 1.184 102 R HN 0.523 nan 8.270 nan 0.000 0.581 103 T N -2.098 112.432 114.554 -0.040 0.000 2.978 103 T HA 0.085 4.435 4.350 0.000 0.000 0.248 103 T C 1.115 175.813 174.700 -0.002 0.000 1.018 103 T CA 0.059 62.160 62.100 0.002 0.000 1.026 103 T CB 0.130 68.996 68.868 -0.004 0.000 1.032 103 T HN 0.079 nan 8.240 nan 0.000 0.485 104 S N 2.216 117.905 115.700 -0.017 0.000 2.587 104 S HA 0.119 4.589 4.470 0.000 0.000 0.260 104 S C 1.178 175.772 174.600 -0.011 0.000 1.353 104 S CA -0.390 57.802 58.200 -0.015 0.000 0.995 104 S CB 0.188 63.375 63.200 -0.021 0.000 0.912 104 S HN 0.294 nan 8.310 nan 0.000 0.568 105 N N 1.686 120.379 118.700 -0.011 0.000 2.091 105 N HA -0.141 4.599 4.740 0.000 0.000 0.193 105 N C 1.423 176.924 175.510 -0.016 0.000 1.021 105 N CA 1.669 54.712 53.050 -0.011 0.000 0.862 105 N CB -0.560 37.921 38.487 -0.010 0.000 1.018 105 N HN 0.687 nan 8.380 nan 0.000 0.429 106 E N 0.476 120.666 120.200 -0.017 0.000 2.285 106 E HA 0.017 4.367 4.350 0.000 0.000 0.194 106 E C 0.500 177.079 176.600 -0.034 0.000 0.997 106 E CA -0.004 56.384 56.400 -0.020 0.000 0.845 106 E CB -0.191 29.502 29.700 -0.012 0.000 0.782 106 E HN 0.118 nan 8.360 nan 0.000 0.491 107 S N 0.456 116.138 115.700 -0.029 0.000 2.549 107 S HA 0.101 4.571 4.470 0.000 0.000 0.283 107 S C 0.978 175.552 174.600 -0.044 0.000 1.320 107 S CA -0.273 57.910 58.200 -0.029 0.000 1.058 107 S CB 0.383 63.581 63.200 -0.003 0.000 0.882 107 S HN 0.115 nan 8.310 nan 0.000 0.498 108 L N 5.105 126.277 121.223 -0.085 0.000 2.640 108 L HA 0.227 4.567 4.340 0.000 0.000 0.230 108 L C 1.521 178.339 176.870 -0.086 0.000 1.123 108 L CA -0.008 54.745 54.840 -0.144 0.000 0.900 108 L CB -0.307 41.561 42.059 -0.319 0.000 1.146 108 L HN 0.745 nan 8.230 nan 0.000 0.484 109 F N 1.662 121.530 119.950 -0.136 0.000 2.161 109 F HA -0.293 4.234 4.527 -0.000 0.000 0.300 109 F C 2.680 178.444 175.800 -0.060 0.000 1.089 109 F CA 1.822 59.758 58.000 -0.108 0.000 1.282 109 F CB -0.026 38.905 39.000 -0.115 0.000 1.010 109 F HN 0.184 nan 8.300 nan 0.000 0.485 110 S N -0.056 115.633 115.700 -0.018 0.000 2.469 110 S HA -0.154 4.316 4.470 0.000 0.000 0.238 110 S C 1.867 176.402 174.600 -0.108 0.000 0.998 110 S CA 0.833 58.993 58.200 -0.066 0.000 0.957 110 S CB -0.648 62.566 63.200 0.023 0.000 0.764 110 S HN 0.525 nan 8.310 nan 0.000 0.514 111 R N 0.856 121.283 120.500 -0.121 0.000 2.276 111 R HA 0.183 4.523 4.340 0.000 0.000 0.196 111 R C 0.474 176.719 176.300 -0.093 0.000 0.961 111 R CA 0.292 56.352 56.100 -0.066 0.000 1.024 111 R CB -0.046 30.205 30.300 -0.080 0.000 0.940 111 R HN 0.563 nan 8.270 nan 0.000 0.480 112 Q N 1.519 121.148 119.800 -0.285 0.000 3.027 112 Q HA -0.010 4.330 4.340 0.000 0.000 0.260 112 Q C 0.567 176.336 176.000 -0.385 0.000 1.379 112 Q CA -0.337 55.226 55.803 -0.400 0.000 1.038 112 Q CB 0.097 28.551 28.738 -0.473 0.000 1.578 112 Q HN 0.473 nan 8.270 nan 0.000 0.571 113 W N 2.734 123.953 121.300 -0.135 0.000 2.342 113 W HA -0.230 4.430 4.660 -0.000 0.000 0.297 113 W C 0.793 177.270 176.519 -0.069 0.000 1.213 113 W CA 1.530 58.820 57.345 -0.091 0.000 1.251 113 W CB -0.588 28.861 29.460 -0.017 0.000 1.136 113 W HN 0.458 nan 8.180 nan 0.000 0.526 114 D N 1.141 121.025 120.400 -0.860 0.000 2.144 114 D HA -0.253 4.387 4.640 0.000 0.000 0.199 114 D C 1.942 178.075 176.300 -0.279 0.000 0.984 114 D CA 1.564 55.125 54.000 -0.731 0.000 0.834 114 D CB -0.874 39.240 40.800 -1.143 0.000 0.955 114 D HN 0.154 nan 8.370 nan 0.000 0.465 115 M N 0.932 120.358 119.600 -0.289 0.000 2.200 115 M HA -0.006 4.474 4.480 0.000 0.000 0.265 115 M C 1.699 177.997 176.300 -0.003 0.000 1.066 115 M CA 0.992 56.235 55.300 -0.095 0.000 1.127 115 M CB -0.440 32.119 32.600 -0.068 0.000 1.379 115 M HN -0.051 nan 8.290 nan 0.000 0.420 116 N N -0.242 118.369 118.700 -0.148 0.000 2.120 116 N HA -0.201 4.539 4.740 0.000 0.000 0.188 116 N C 1.676 177.232 175.510 0.076 0.000 1.024 116 N CA 1.227 54.273 53.050 -0.007 0.000 0.852 116 N CB -0.195 38.243 38.487 -0.081 0.000 1.003 116 N HN 0.227 nan 8.380 nan 0.000 0.424 117 K N 2.168 122.618 120.400 0.084 0.000 2.063 117 K HA -0.083 4.237 4.320 0.000 0.000 0.208 117 K C 1.899 178.549 176.600 0.084 0.000 1.048 117 K CA 0.992 57.344 56.287 0.107 0.000 0.928 117 K CB -0.312 32.293 32.500 0.174 0.000 0.713 117 K HN 0.398 nan 8.250 nan 0.000 0.442 118 I N -2.240 118.375 120.570 0.076 0.000 3.793 118 I HA 0.147 4.317 4.170 0.000 0.000 0.315 118 I C 0.639 176.803 176.117 0.078 0.000 1.275 118 I CA 0.802 62.145 61.300 0.073 0.000 1.214 118 I CB 0.031 38.064 38.000 0.056 0.000 1.018 118 I HN 0.076 nan 8.210 nan 0.000 0.439 119 T N -3.233 111.376 114.554 0.092 0.000 3.182 119 T HA 0.299 4.649 4.350 0.000 0.000 0.277 119 T C 0.347 175.095 174.700 0.080 0.000 1.013 119 T CA -0.467 61.682 62.100 0.082 0.000 0.900 119 T CB -0.504 68.409 68.868 0.074 0.000 1.098 119 T HN 0.308 nan 8.240 nan 0.000 0.543 120 N N 3.239 121.947 118.700 0.014 0.000 2.727 120 N HA -0.166 4.574 4.740 0.000 0.000 0.251 120 N C -0.533 174.971 175.510 -0.009 0.000 1.040 120 N CA 0.811 53.789 53.050 -0.121 0.000 0.712 120 N CB -1.860 36.308 38.487 -0.531 0.000 0.912 120 N HN 0.569 nan 8.380 nan 0.000 0.545 121 N N -1.479 117.277 118.700 0.093 0.000 2.727 121 N HA -0.220 4.520 4.740 0.000 0.000 0.249 121 N C 1.123 176.828 175.510 0.324 0.000 1.048 121 N CA 2.103 55.263 53.050 0.183 0.000 0.714 121 N CB -1.388 37.160 38.487 0.102 0.000 0.959 121 N HN 1.008 nan 8.380 nan 0.000 0.544 122 G N -1.730 107.319 108.800 0.416 0.000 2.199 122 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 122 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 122 G C 1.159 176.195 174.900 0.227 0.000 0.982 122 G CA 1.049 46.390 45.100 0.401 0.000 0.632 122 G HN 1.071 nan 8.290 nan 0.000 0.529 123 A N 1.010 123.910 122.820 0.133 0.000 1.978 123 A HA 0.121 4.441 4.320 0.000 0.000 0.220 123 A C 2.691 180.382 177.584 0.178 0.000 1.170 123 A CA 2.849 54.955 52.037 0.115 0.000 0.636 123 A CB -0.802 18.206 19.000 0.013 0.000 0.810 123 A HN 1.812 nan 8.150 nan 0.000 0.448 124 S N -1.579 114.218 115.700 0.161 0.000 2.474 124 S HA -0.156 4.314 4.470 0.000 0.000 0.235 124 S C 1.625 176.144 174.600 -0.134 0.000 0.997 124 S CA 1.147 59.384 58.200 0.062 0.000 0.949 124 S CB -0.822 62.379 63.200 0.000 0.000 0.766 124 S HN 0.568 nan 8.310 nan 0.000 0.517 125 Y N 2.199 122.509 120.300 0.018 0.000 2.497 125 Y HA 0.049 4.599 4.550 -0.000 0.000 0.292 125 Y C 1.764 177.640 175.900 -0.040 0.000 1.137 125 Y CA 0.759 58.832 58.100 -0.043 0.000 1.285 125 Y CB -0.323 38.061 38.460 -0.126 0.000 0.991 125 Y HN 0.319 nan 8.280 nan 0.000 0.556 126 D N -0.655 119.802 120.400 0.096 0.000 2.347 126 D HA -0.069 4.571 4.640 0.000 0.000 0.213 126 D C 0.533 176.842 176.300 0.015 0.000 0.985 126 D CA 0.749 54.780 54.000 0.051 0.000 0.879 126 D CB -0.010 40.822 40.800 0.053 0.000 0.919 126 D HN 0.400 nan 8.370 nan 0.000 0.526 127 D N 0.258 120.653 120.400 -0.008 0.000 2.368 127 D HA 0.104 4.744 4.640 0.000 0.000 0.218 127 D C 0.642 176.889 176.300 -0.088 0.000 1.112 127 D CA -0.102 53.862 54.000 -0.060 0.000 0.834 127 D CB 0.767 41.506 40.800 -0.102 0.000 0.953 127 D HN 0.183 nan 8.370 nan 0.000 0.505 128 L N 2.210 123.399 121.223 -0.056 0.000 2.426 128 L HA 0.220 4.560 4.340 0.000 0.000 0.271 128 L C -1.760 175.067 176.870 -0.072 0.000 1.169 128 L CA -1.539 53.264 54.840 -0.062 0.000 0.836 128 L CB -0.011 42.044 42.059 -0.008 0.000 1.112 128 L HN -0.238 nan 8.230 nan 0.000 0.465 129 P HA 0.083 nan 4.420 nan 0.000 0.269 129 P C -0.262 177.009 177.300 -0.048 0.000 1.209 129 P CA -0.336 62.715 63.100 -0.081 0.000 0.776 129 P CB 0.828 32.461 31.700 -0.111 0.000 0.876 130 K N 0.492 120.866 120.400 -0.044 0.000 2.057 130 K HA -0.082 4.238 4.320 0.000 0.000 0.206 130 K C 0.376 176.836 176.600 -0.233 0.000 1.050 130 K CA 1.408 57.605 56.287 -0.149 0.000 0.935 130 K CB -0.676 31.689 32.500 -0.224 0.000 0.715 130 K HN 0.604 nan 8.250 nan 0.000 0.439 131 H N -0.740 118.331 119.070 0.001 0.000 2.690 131 H HA 0.466 5.022 4.556 0.000 0.000 0.289 131 H C -0.830 174.496 175.328 -0.003 0.000 1.089 131 H CA -0.471 55.581 56.048 0.007 0.000 1.299 131 H CB 1.206 30.983 29.762 0.025 0.000 1.405 131 H HN 0.084 nan 8.280 nan 0.000 0.463 132 A N 3.255 126.120 122.820 0.074 0.000 3.000 132 A HA 0.151 4.471 4.320 0.000 0.000 0.315 132 A C 0.542 178.159 177.584 0.055 0.000 1.434 132 A CA -0.629 51.436 52.037 0.047 0.000 1.108 132 A CB -0.218 18.800 19.000 0.030 0.000 1.171 132 A HN 0.714 nan 8.150 nan 0.000 0.524 133 N N 0.267 119.004 118.700 0.063 0.000 2.415 133 N HA -0.015 4.725 4.740 0.000 0.000 0.176 133 N C 0.278 175.809 175.510 0.035 0.000 1.042 133 N CA 0.591 53.672 53.050 0.051 0.000 0.902 133 N CB 0.137 38.655 38.487 0.052 0.000 0.986 133 N HN 0.484 nan 8.380 nan 0.000 0.447 134 T N 2.087 116.660 114.554 0.032 0.000 2.888 134 T HA 0.093 4.444 4.350 0.000 0.000 0.301 134 T C 0.391 175.116 174.700 0.041 0.000 1.001 134 T CA 0.348 62.467 62.100 0.031 0.000 1.147 134 T CB 0.630 69.514 68.868 0.026 0.000 0.931 134 T HN -0.016 nan 8.240 nan 0.000 0.541 135 K N 3.216 123.641 120.400 0.043 0.000 2.211 135 K HA 0.462 4.782 4.320 0.000 0.000 0.275 135 K C -0.368 176.282 176.600 0.083 0.000 1.024 135 K CA -0.413 55.906 56.287 0.055 0.000 0.887 135 K CB 1.182 33.705 32.500 0.039 0.000 1.084 135 K HN 0.513 nan 8.250 nan 0.000 0.463 136 I N 2.891 123.531 120.570 0.116 0.000 2.312 136 I HA 0.240 4.410 4.170 0.000 0.000 0.290 136 I C 0.029 176.263 176.117 0.195 0.000 1.008 136 I CA -0.566 60.818 61.300 0.139 0.000 1.226 136 I CB 1.581 39.664 38.000 0.138 0.000 1.371 136 I HN 0.608 nan 8.210 nan 0.000 0.468 137 A N 8.074 131.014 122.820 0.200 0.000 2.331 137 A HA 0.748 5.068 4.320 0.000 0.000 0.283 137 A C -0.356 177.390 177.584 0.269 0.000 1.142 137 A CA -0.300 51.919 52.037 0.305 0.000 0.812 137 A CB 0.310 19.499 19.000 0.314 0.000 1.074 137 A HN 0.704 nan 8.150 nan 0.000 0.497 138 I N 3.204 123.970 120.570 0.327 0.000 2.418 138 I HA 0.289 4.459 4.170 0.000 0.000 0.287 138 I C -0.745 175.556 176.117 0.307 0.000 1.008 138 I CA -0.181 61.269 61.300 0.250 0.000 1.104 138 I CB 1.650 39.764 38.000 0.191 0.000 1.264 138 I HN 0.501 nan 8.210 nan 0.000 0.438 139 I N 6.131 126.853 120.570 0.254 0.000 2.291 139 I HA 0.354 4.524 4.170 0.000 0.000 0.290 139 I C -0.186 176.096 176.117 0.274 0.000 1.050 139 I CA 0.256 61.720 61.300 0.273 0.000 1.245 139 I CB 0.519 38.636 38.000 0.194 0.000 1.405 139 I HN 0.640 nan 8.210 nan 0.000 0.478 140 D N 2.301 122.890 120.400 0.315 0.000 3.376 140 D HA 0.068 4.708 4.640 0.000 0.000 0.344 140 D C 0.793 177.332 176.300 0.399 0.000 1.428 140 D CA -0.029 54.178 54.000 0.346 0.000 0.949 140 D CB 1.435 42.381 40.800 0.243 0.000 1.451 140 D HN 0.409 nan 8.370 nan 0.000 0.578 141 T N -1.177 113.529 114.554 0.254 0.000 3.160 141 T HA 0.444 4.794 4.350 0.000 0.000 0.257 141 T C 0.990 175.806 174.700 0.193 0.000 1.147 141 T CA 1.226 63.450 62.100 0.205 0.000 1.064 141 T CB -0.108 68.723 68.868 -0.061 0.000 0.949 141 T HN 0.836 nan 8.240 nan 0.000 0.526 142 G N -0.371 108.540 108.800 0.184 0.000 2.434 142 G HA2 0.254 4.214 3.960 0.000 0.000 0.671 142 G HA3 0.254 4.214 3.960 0.000 0.000 0.671 142 G C -1.326 173.652 174.900 0.129 0.000 1.280 142 G CA -0.463 44.731 45.100 0.157 0.000 0.975 142 G HN 1.041 nan 8.290 nan 0.000 0.510 143 V N 0.407 120.395 119.914 0.122 0.000 3.012 143 V HA 0.766 4.886 4.120 0.000 0.000 0.307 143 V C 0.004 176.112 176.094 0.022 0.000 1.166 143 V CA -0.266 62.096 62.300 0.104 0.000 0.974 143 V CB 1.989 33.973 31.823 0.268 0.000 1.040 143 V HN 1.323 nan 8.190 nan 0.000 0.428 144 M N 6.283 125.887 119.600 0.006 0.000 2.383 144 M HA 0.291 4.771 4.480 0.000 0.000 0.337 144 M C 1.233 177.484 176.300 -0.081 0.000 1.422 144 M CA -0.207 55.076 55.300 -0.030 0.000 1.333 144 M CB 0.296 32.909 32.600 0.022 0.000 1.488 144 M HN 0.812 nan 8.290 nan 0.000 0.454 145 K N 2.448 122.678 120.400 -0.284 0.000 2.362 145 K HA -0.104 4.216 4.320 0.000 0.000 0.200 145 K C 0.462 176.868 176.600 -0.324 0.000 1.046 145 K CA 1.285 57.203 56.287 -0.615 0.000 0.952 145 K CB -0.220 31.460 32.500 -1.367 0.000 0.753 145 K HN 0.669 nan 8.250 nan 0.000 0.466 146 N N 0.444 119.044 118.700 -0.166 0.000 2.235 146 N HA -0.075 4.665 4.740 0.000 0.000 0.209 146 N C -0.311 175.185 175.510 -0.024 0.000 1.122 146 N CA -0.324 52.674 53.050 -0.087 0.000 0.845 146 N CB -0.412 38.020 38.487 -0.093 0.000 1.004 146 N HN 0.195 nan 8.380 nan 0.000 0.499 147 H N 1.935 120.957 119.070 -0.080 0.000 3.004 147 H HA 0.011 4.567 4.556 -0.000 0.000 0.316 147 H C 0.150 175.459 175.328 -0.031 0.000 1.014 147 H CA 0.461 56.467 56.048 -0.070 0.000 1.454 147 H CB 0.972 30.689 29.762 -0.074 0.000 1.472 147 H HN 0.042 nan 8.280 nan 0.000 0.571 148 D N 3.583 123.979 120.400 -0.006 0.000 2.172 148 D HA -0.171 4.469 4.640 0.000 0.000 0.196 148 D C 1.008 177.428 176.300 0.201 0.000 0.999 148 D CA 1.368 55.413 54.000 0.074 0.000 0.856 148 D CB 0.142 40.939 40.800 -0.005 0.000 0.934 148 D HN 0.635 nan 8.370 nan 0.000 0.453 149 D N -0.751 119.891 120.400 0.404 0.000 2.323 149 D HA 0.053 4.693 4.640 0.000 0.000 0.209 149 D C 1.932 178.320 176.300 0.146 0.000 0.973 149 D CA 0.199 54.337 54.000 0.230 0.000 0.874 149 D CB 0.274 41.204 40.800 0.217 0.000 0.930 149 D HN 0.273 nan 8.370 nan 0.000 0.521 150 L N 0.227 121.555 121.223 0.176 0.000 2.642 150 L HA 0.129 4.469 4.340 0.000 0.000 0.233 150 L C 2.195 179.235 176.870 0.284 0.000 1.077 150 L CA -0.015 54.963 54.840 0.230 0.000 0.879 150 L CB 0.096 42.279 42.059 0.207 0.000 1.151 150 L HN -0.052 nan 8.230 nan 0.000 0.495 151 K N 0.123 120.633 120.400 0.183 0.000 2.103 151 K HA -0.171 4.149 4.320 0.000 0.000 0.207 151 K C 1.294 177.981 176.600 0.145 0.000 1.048 151 K CA 1.722 58.089 56.287 0.132 0.000 0.930 151 K CB -0.342 32.198 32.500 0.067 0.000 0.716 151 K HN 0.231 nan 8.250 nan 0.000 0.444 152 N N 0.886 119.661 118.700 0.125 0.000 2.396 152 N HA -0.058 4.682 4.740 0.000 0.000 0.180 152 N C 0.737 176.305 175.510 0.095 0.000 1.028 152 N CA 0.839 53.944 53.050 0.093 0.000 0.893 152 N CB -0.131 38.398 38.487 0.069 0.000 0.967 152 N HN 0.371 nan 8.380 nan 0.000 0.440 153 N N -0.025 118.768 118.700 0.156 0.000 2.254 153 N HA 0.007 4.747 4.740 0.000 0.000 0.190 153 N C -0.100 175.360 175.510 -0.084 0.000 1.107 153 N CA -0.236 52.897 53.050 0.139 0.000 0.869 153 N CB 0.124 38.795 38.487 0.307 0.000 0.983 153 N HN 0.175 nan 8.380 nan 0.000 0.487 154 F N 1.981 121.753 119.950 -0.297 0.000 2.538 154 F HA 0.121 4.648 4.527 -0.000 0.000 0.371 154 F C 0.819 176.349 175.800 -0.451 0.000 1.087 154 F CA -0.293 57.289 58.000 -0.698 0.000 1.250 154 F CB 0.672 39.454 39.000 -0.363 0.000 1.110 154 F HN -0.225 nan 8.300 nan 0.000 0.570 155 S N 3.396 118.324 115.700 -1.287 0.000 2.541 155 S HA 0.237 4.707 4.470 0.000 0.000 0.283 155 S C 0.947 174.827 174.600 -1.200 0.000 1.196 155 S CA -0.127 57.525 58.200 -0.914 0.000 1.062 155 S CB 1.212 64.071 63.200 -0.570 0.000 1.009 155 S HN 0.851 nan 8.310 nan 0.000 0.502 156 T N 0.617 114.800 114.554 -0.619 0.000 3.148 156 T HA 0.107 4.457 4.350 0.000 0.000 0.253 156 T C 0.391 174.951 174.700 -0.234 0.000 1.134 156 T CA 0.300 62.181 62.100 -0.365 0.000 1.051 156 T CB -0.283 68.496 68.868 -0.149 0.000 0.959 156 T HN 0.540 nan 8.240 nan 0.000 0.525 157 D N 1.717 121.948 120.400 -0.282 0.000 2.349 157 D HA 0.121 4.761 4.640 0.000 0.000 0.224 157 D C 0.410 176.554 176.300 -0.260 0.000 1.029 157 D CA 0.151 54.048 54.000 -0.173 0.000 0.879 157 D CB -0.078 40.648 40.800 -0.122 0.000 0.906 157 D HN 0.350 nan 8.370 nan 0.000 0.528 158 S N 0.928 116.396 115.700 -0.387 0.000 2.552 158 S HA 0.113 4.583 4.470 0.000 0.000 0.289 158 S C 0.502 174.969 174.600 -0.222 0.000 1.304 158 S CA 0.278 58.230 58.200 -0.412 0.000 1.063 158 S CB 0.989 64.020 63.200 -0.282 0.000 0.848 158 S HN 0.065 nan 8.310 nan 0.000 0.499 159 K N 1.749 121.979 120.400 -0.284 0.000 2.435 159 K HA 0.356 4.676 4.320 0.000 0.000 0.251 159 K C -0.860 175.756 176.600 0.025 0.000 0.954 159 K CA -0.916 55.330 56.287 -0.069 0.000 0.820 159 K CB 1.331 33.859 32.500 0.047 0.000 1.292 159 K HN 0.459 nan 8.250 nan 0.000 0.436 160 N N 2.425 121.137 118.700 0.020 0.000 2.425 160 N HA 0.157 4.897 4.740 0.000 0.000 0.268 160 N C -0.081 175.441 175.510 0.021 0.000 0.991 160 N CA -0.354 52.718 53.050 0.036 0.000 0.931 160 N CB 0.664 39.157 38.487 0.010 0.000 1.130 160 N HN 0.477 nan 8.380 nan 0.000 0.493 161 L N 2.855 124.107 121.223 0.049 0.000 2.607 161 L HA 0.273 4.613 4.340 0.000 0.000 0.228 161 L C -0.087 176.676 176.870 -0.179 0.000 1.123 161 L CA 0.149 55.005 54.840 0.026 0.000 0.890 161 L CB -0.172 41.974 42.059 0.146 0.000 1.103 161 L HN 0.390 nan 8.230 nan 0.000 0.468 162 V N 3.638 123.398 119.914 -0.258 0.000 2.470 162 V HA 0.153 4.273 4.120 0.000 0.000 0.276 162 V C -1.660 174.182 176.094 -0.419 0.000 1.040 162 V CA -0.980 60.971 62.300 -0.581 0.000 1.008 162 V CB 0.660 32.304 31.823 -0.299 0.000 0.990 162 V HN 0.128 nan 8.190 nan 0.000 0.477 163 P HA 0.175 nan 4.420 nan 0.000 0.276 163 P C -0.302 176.930 177.300 -0.113 0.000 1.252 163 P CA -0.748 62.237 63.100 -0.192 0.000 0.802 163 P CB 0.899 32.569 31.700 -0.051 0.000 1.035 164 L N 2.302 123.502 121.223 -0.039 0.000 2.615 164 L HA -0.057 4.283 4.340 0.000 0.000 0.284 164 L C 0.731 177.616 176.870 0.024 0.000 1.237 164 L CA 1.235 56.074 54.840 -0.003 0.000 0.905 164 L CB -1.226 40.840 42.059 0.011 0.000 1.149 164 L HN 0.448 nan 8.230 nan 0.000 0.499 165 N N 2.210 120.931 118.700 0.035 0.000 2.936 165 N HA -0.182 4.558 4.740 0.000 0.000 0.236 165 N C 0.743 176.305 175.510 0.086 0.000 0.930 165 N CA 1.355 54.444 53.050 0.064 0.000 0.966 165 N CB -1.959 36.576 38.487 0.079 0.000 1.090 165 N HN 1.381 nan 8.380 nan 0.000 0.592 166 G N 0.728 109.564 108.800 0.059 0.000 2.581 166 G HA2 -0.356 3.604 3.960 0.000 0.000 0.291 166 G HA3 -0.356 3.604 3.960 0.000 0.000 0.291 166 G C 0.002 175.092 174.900 0.317 0.000 1.277 166 G CA 0.338 45.514 45.100 0.128 0.000 0.959 166 G HN 0.500 nan 8.290 nan 0.000 0.554 167 F N 3.432 123.574 119.950 0.320 0.000 2.546 167 F HA 0.371 4.898 4.527 0.000 0.000 0.388 167 F C 1.689 177.468 175.800 -0.035 0.000 1.051 167 F CA 0.658 58.773 58.000 0.190 0.000 1.130 167 F CB 0.098 39.134 39.000 0.060 0.000 1.044 167 F HN 0.543 nan 8.300 nan 0.000 0.553 168 R N 3.782 123.833 120.500 -0.748 0.000 3.516 168 R HA -0.209 4.131 4.340 0.000 0.000 0.271 168 R C 1.091 177.263 176.300 -0.213 0.000 1.098 168 R CA 0.761 56.288 56.100 -0.955 0.000 0.732 168 R CB -2.627 27.096 30.300 -0.961 0.000 1.152 168 R HN 1.382 nan 8.270 nan 0.000 0.455 169 G N -0.872 107.925 108.800 -0.006 0.000 2.212 169 G HA2 -0.417 3.543 3.960 0.000 0.000 0.267 169 G HA3 -0.417 3.543 3.960 0.000 0.000 0.267 169 G C 0.639 175.595 174.900 0.093 0.000 1.002 169 G CA 1.551 46.719 45.100 0.113 0.000 0.729 169 G HN 0.809 nan 8.290 nan 0.000 0.517 170 T N -2.787 111.818 114.554 0.085 0.000 3.206 170 T HA 0.462 4.812 4.350 0.000 0.000 0.253 170 T C 0.416 175.183 174.700 0.113 0.000 1.042 170 T CA 0.488 62.648 62.100 0.100 0.000 0.931 170 T CB 0.268 69.202 68.868 0.111 0.000 1.029 170 T HN 0.473 nan 8.240 nan 0.000 0.564 171 E N 2.285 122.553 120.200 0.114 0.000 2.795 171 E HA 0.205 4.555 4.350 0.000 0.000 0.226 171 E C -2.126 174.521 176.600 0.079 0.000 1.088 171 E CA -2.173 54.289 56.400 0.105 0.000 0.812 171 E CB 1.750 31.528 29.700 0.130 0.000 1.328 171 E HN 0.191 nan 8.360 nan 0.000 0.410 172 P HA -0.230 nan 4.420 nan 0.000 0.222 172 P C 1.185 178.512 177.300 0.046 0.000 1.147 172 P CA 1.170 64.302 63.100 0.053 0.000 0.790 172 P CB 0.361 32.090 31.700 0.048 0.000 0.780 173 E N 0.165 120.394 120.200 0.048 0.000 2.268 173 E HA -0.113 4.237 4.350 0.000 0.000 0.195 173 E C 0.333 176.957 176.600 0.040 0.000 0.995 173 E CA 0.832 57.258 56.400 0.042 0.000 0.836 173 E CB -0.744 28.982 29.700 0.044 0.000 0.763 173 E HN 0.221 nan 8.360 nan 0.000 0.491 174 E N 1.695 121.922 120.200 0.044 0.000 2.217 174 E HA 0.061 4.411 4.350 0.000 0.000 0.279 174 E C 0.523 177.133 176.600 0.018 0.000 1.068 174 E CA 0.370 56.788 56.400 0.030 0.000 0.882 174 E CB 1.299 31.017 29.700 0.030 0.000 1.039 174 E HN 0.325 nan 8.360 nan 0.000 0.418 175 T N -0.628 113.933 114.554 0.011 0.000 3.040 175 T HA 0.236 4.586 4.350 0.000 0.000 0.250 175 T C 1.307 176.004 174.700 -0.005 0.000 1.058 175 T CA 0.243 62.347 62.100 0.008 0.000 0.988 175 T CB 0.334 69.211 68.868 0.015 0.000 0.993 175 T HN 0.562 nan 8.240 nan 0.000 0.519 176 G N 2.009 110.795 108.800 -0.022 0.000 2.184 176 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 176 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 176 G C -0.134 174.745 174.900 -0.035 0.000 0.975 176 G CA 0.083 45.158 45.100 -0.041 0.000 0.642 176 G HN 0.797 nan 8.290 nan 0.000 0.536 177 D N 0.839 121.232 120.400 -0.013 0.000 2.451 177 D HA 0.258 4.898 4.640 0.000 0.000 0.254 177 D C 1.994 178.276 176.300 -0.031 0.000 1.204 177 D CA 0.616 54.617 54.000 0.001 0.000 0.896 177 D CB 0.984 41.805 40.800 0.035 0.000 1.136 177 D HN 0.799 nan 8.370 nan 0.000 0.499 178 V N 2.451 122.303 119.914 -0.104 0.000 2.594 178 V HA -0.198 3.922 4.120 0.000 0.000 0.253 178 V C 1.381 177.335 176.094 -0.234 0.000 1.069 178 V CA 1.527 63.705 62.300 -0.204 0.000 1.082 178 V CB -1.087 30.550 31.823 -0.310 0.000 0.680 178 V HN 0.607 nan 8.190 nan 0.000 0.469 179 H N -0.285 118.795 119.070 0.017 0.000 2.553 179 H HA 0.259 4.815 4.556 0.000 0.000 0.265 179 H C 0.542 175.895 175.328 0.041 0.000 0.964 179 H CA 0.474 56.538 56.048 0.027 0.000 1.156 179 H CB 0.126 29.903 29.762 0.025 0.000 1.411 179 H HN 0.433 nan 8.280 nan 0.000 0.558 180 D N 1.524 121.993 120.400 0.114 0.000 2.402 180 D HA -0.002 4.638 4.640 0.000 0.000 0.235 180 D C 0.749 177.097 176.300 0.081 0.000 1.226 180 D CA -0.216 53.836 54.000 0.087 0.000 0.918 180 D CB 0.637 41.473 40.800 0.059 0.000 1.043 180 D HN 0.215 nan 8.370 nan 0.000 0.506 181 V N 1.004 120.976 119.914 0.097 0.000 3.085 181 V HA 0.347 4.467 4.120 0.000 0.000 0.345 181 V C 0.260 176.405 176.094 0.084 0.000 1.397 181 V CA -1.002 61.363 62.300 0.108 0.000 1.165 181 V CB -0.677 31.238 31.823 0.152 0.000 1.153 181 V HN 0.227 nan 8.190 nan 0.000 0.495 182 N N 2.798 121.529 118.700 0.052 0.000 2.407 182 N HA 0.059 4.799 4.740 0.000 0.000 0.250 182 N C -0.320 175.221 175.510 0.050 0.000 1.236 182 N CA 0.590 53.656 53.050 0.027 0.000 0.879 182 N CB 0.640 39.136 38.487 0.016 0.000 1.088 182 N HN 0.476 nan 8.380 nan 0.000 0.450 183 D N 1.291 121.714 120.400 0.038 0.000 2.411 183 D HA 0.175 4.815 4.640 0.000 0.000 0.225 183 D C 0.680 177.002 176.300 0.037 0.000 1.156 183 D CA -0.354 53.675 54.000 0.048 0.000 0.874 183 D CB 0.490 41.310 40.800 0.034 0.000 1.034 183 D HN 0.209 nan 8.370 nan 0.000 0.502 184 R N 2.382 122.913 120.500 0.052 0.000 2.073 184 R HA 0.065 4.405 4.340 0.000 0.000 0.229 184 R C 1.778 178.095 176.300 0.028 0.000 1.120 184 R CA 1.165 57.292 56.100 0.044 0.000 0.967 184 R CB 0.060 30.398 30.300 0.064 0.000 0.862 184 R HN 0.339 nan 8.270 nan 0.000 0.436 185 K N -1.802 118.609 120.400 0.018 0.000 2.166 185 K HA 0.171 4.491 4.320 0.000 0.000 0.201 185 K C 0.949 177.544 176.600 -0.008 0.000 1.052 185 K CA 0.970 57.248 56.287 -0.015 0.000 0.969 185 K CB 0.425 32.875 32.500 -0.084 0.000 0.761 185 K HN 0.390 nan 8.250 nan 0.000 0.459 186 G N 0.261 109.061 108.800 0.002 0.000 2.238 186 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 186 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 186 G C 0.779 175.680 174.900 0.002 0.000 0.996 186 G CA 0.387 45.488 45.100 0.003 0.000 0.632 186 G HN 0.443 nan 8.290 nan 0.000 0.503 187 H N 1.207 120.219 119.070 -0.097 0.000 2.357 187 H HA -0.029 4.527 4.556 0.000 0.000 0.301 187 H C 2.725 178.009 175.328 -0.075 0.000 1.082 187 H CA 2.300 58.286 56.048 -0.104 0.000 1.342 187 H CB -0.451 29.206 29.762 -0.175 0.000 1.389 187 H HN 0.410 nan 8.280 nan 0.000 0.511 188 G N -0.437 108.332 108.800 -0.050 0.000 2.450 188 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 188 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 188 G C 1.711 176.544 174.900 -0.112 0.000 1.130 188 G CA 1.241 46.310 45.100 -0.051 0.000 0.760 188 G HN 0.401 nan 8.290 nan 0.000 0.557 189 T N 1.236 115.730 114.554 -0.100 0.000 2.821 189 T HA -0.033 4.317 4.350 0.000 0.000 0.267 189 T C 2.526 177.105 174.700 -0.202 0.000 1.046 189 T CA 1.167 63.191 62.100 -0.126 0.000 1.139 189 T CB -0.173 68.648 68.868 -0.078 0.000 0.871 189 T HN 0.229 nan 8.240 nan 0.000 0.454 190 M N 0.608 120.079 119.600 -0.214 0.000 2.117 190 M HA -0.079 4.401 4.480 0.000 0.000 0.262 190 M C 2.433 178.576 176.300 -0.261 0.000 1.065 190 M CA 1.306 56.469 55.300 -0.229 0.000 1.114 190 M CB -0.627 31.836 32.600 -0.229 0.000 1.361 190 M HN 0.091 nan 8.290 nan 0.000 0.408 191 V N -0.397 119.324 119.914 -0.322 0.000 2.358 191 V HA -0.204 3.916 4.120 0.000 0.000 0.246 191 V C 2.320 178.261 176.094 -0.255 0.000 1.047 191 V CA 1.975 64.116 62.300 -0.264 0.000 1.035 191 V CB -0.747 30.929 31.823 -0.246 0.000 0.658 191 V HN 0.422 nan 8.190 nan 0.000 0.452 192 S N 0.831 116.337 115.700 -0.323 0.000 2.400 192 S HA -0.145 4.325 4.470 0.000 0.000 0.232 192 S C 2.061 176.376 174.600 -0.474 0.000 1.025 192 S CA 1.344 59.210 58.200 -0.556 0.000 0.993 192 S CB -0.653 62.118 63.200 -0.714 0.000 0.808 192 S HN 0.705 nan 8.310 nan 0.000 0.478 193 G N 1.304 109.908 108.800 -0.326 0.000 2.408 193 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 193 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 193 G C 1.397 176.196 174.900 -0.169 0.000 1.150 193 G CA 0.426 45.382 45.100 -0.240 0.000 0.776 193 G HN 0.346 nan 8.290 nan 0.000 0.542 194 Q N 0.446 120.148 119.800 -0.164 0.000 2.119 194 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 194 Q C 2.874 178.827 176.000 -0.079 0.000 0.972 194 Q CA 1.896 57.633 55.803 -0.110 0.000 0.847 194 Q CB -0.752 27.921 28.738 -0.108 0.000 0.903 194 Q HN 0.691 nan 8.270 nan 0.000 0.433 195 T N -3.102 111.381 114.554 -0.117 0.000 2.976 195 T HA 0.096 4.446 4.350 0.000 0.000 0.257 195 T C 1.627 176.298 174.700 -0.049 0.000 1.051 195 T CA 0.956 63.012 62.100 -0.072 0.000 1.141 195 T CB 0.070 68.884 68.868 -0.090 0.000 0.881 195 T HN 0.063 nan 8.240 nan 0.000 0.461 196 S N 0.480 116.110 115.700 -0.117 0.000 2.847 196 S HA 0.637 5.107 4.470 0.000 0.000 0.254 196 S C 0.658 175.253 174.600 -0.007 0.000 1.039 196 S CA -0.325 57.853 58.200 -0.036 0.000 1.113 196 S CB 0.512 63.685 63.200 -0.044 0.000 1.092 196 S HN 0.799 nan 8.310 nan 0.000 0.620 197 A N 2.600 125.391 122.820 -0.050 0.000 2.540 197 A HA 0.491 4.811 4.320 0.000 0.000 0.239 197 A C 0.346 177.937 177.584 0.012 0.000 1.061 197 A CA 0.252 52.277 52.037 -0.020 0.000 0.758 197 A CB -0.105 18.873 19.000 -0.037 0.000 0.991 197 A HN 0.267 nan 8.150 nan 0.000 0.502 198 N N 1.224 119.942 118.700 0.031 0.000 2.751 198 N HA 0.460 5.200 4.740 0.000 0.000 0.238 198 N C -0.071 175.453 175.510 0.022 0.000 1.351 198 N CA 0.561 53.615 53.050 0.006 0.000 0.751 198 N CB 0.665 39.160 38.487 0.014 0.000 1.342 198 N HN 0.879 nan 8.380 nan 0.000 0.540 199 G N 1.178 109.991 108.800 0.022 0.000 3.349 199 G HA2 0.111 4.071 3.960 0.000 0.000 0.155 199 G HA3 0.111 4.071 3.960 0.000 0.000 0.155 199 G C 0.261 175.172 174.900 0.018 0.000 1.219 199 G CA -0.243 44.882 45.100 0.041 0.000 1.356 199 G HN 0.181 nan 8.290 nan 0.000 0.687 200 K N -0.728 119.703 120.400 0.052 0.000 2.057 200 K HA 0.151 4.471 4.320 0.000 0.000 0.206 200 K C 0.682 177.236 176.600 -0.076 0.000 1.050 200 K CA 0.594 56.867 56.287 -0.023 0.000 0.935 200 K CB -0.090 32.387 32.500 -0.038 0.000 0.715 200 K HN 0.152 nan 8.250 nan 0.000 0.439 201 L N 1.153 122.350 121.223 -0.043 0.000 2.343 201 L HA 0.296 4.636 4.340 0.000 0.000 0.275 201 L C -0.906 175.962 176.870 -0.003 0.000 1.056 201 L CA -0.374 54.432 54.840 -0.056 0.000 0.804 201 L CB 1.080 43.120 42.059 -0.031 0.000 1.203 201 L HN -0.051 nan 8.230 nan 0.000 0.440 202 I N 3.508 124.095 120.570 0.028 0.000 2.436 202 I HA 0.444 4.614 4.170 0.000 0.000 0.289 202 I C 0.605 176.763 176.117 0.069 0.000 1.010 202 I CA -0.369 60.928 61.300 -0.005 0.000 1.098 202 I CB 0.997 38.899 38.000 -0.164 0.000 1.266 202 I HN 0.678 nan 8.210 nan 0.000 0.434 203 G N 4.012 112.845 108.800 0.055 0.000 2.525 203 G HA2 0.429 4.389 3.960 0.000 0.000 0.287 203 G HA3 0.429 4.389 3.960 0.000 0.000 0.287 203 G C 0.873 175.889 174.900 0.192 0.000 1.350 203 G CA -0.389 44.756 45.100 0.075 0.000 1.039 203 G HN 0.355 nan 8.290 nan 0.000 0.513 204 V N 0.292 120.285 119.914 0.131 0.000 2.453 204 V HA 0.135 4.255 4.120 0.000 0.000 0.247 204 V C 1.863 178.037 176.094 0.133 0.000 1.048 204 V CA 1.992 64.372 62.300 0.134 0.000 1.049 204 V CB -0.231 31.624 31.823 0.054 0.000 0.672 204 V HN 0.790 nan 8.190 nan 0.000 0.457 205 A N 0.464 123.350 122.820 0.109 0.000 3.105 205 A HA 0.519 4.839 4.320 0.000 0.000 0.336 205 A C -1.430 176.216 177.584 0.103 0.000 1.042 205 A CA -0.915 51.179 52.037 0.094 0.000 0.851 205 A CB 0.318 19.355 19.000 0.061 0.000 1.068 205 A HN 0.309 nan 8.150 nan 0.000 0.477 206 P HA -0.082 nan 4.420 nan 0.000 0.230 206 P C 0.239 177.581 177.300 0.070 0.000 1.158 206 P CA 0.958 64.108 63.100 0.083 0.000 0.769 206 P CB 0.312 32.039 31.700 0.045 0.000 0.807 207 N N -0.540 118.201 118.700 0.068 0.000 2.205 207 N HA 0.054 4.794 4.740 0.000 0.000 0.201 207 N C 0.089 175.633 175.510 0.058 0.000 1.128 207 N CA 0.061 53.141 53.050 0.050 0.000 0.867 207 N CB -0.182 38.322 38.487 0.028 0.000 0.996 207 N HN 0.192 nan 8.380 nan 0.000 0.503 208 N N 1.032 119.778 118.700 0.076 0.000 2.518 208 N HA 0.125 4.865 4.740 0.000 0.000 0.283 208 N C -0.064 175.514 175.510 0.115 0.000 1.119 208 N CA -0.207 52.891 53.050 0.080 0.000 0.983 208 N CB 1.042 39.576 38.487 0.078 0.000 1.139 208 N HN -0.204 nan 8.380 nan 0.000 0.465 209 K N 1.546 121.991 120.400 0.076 0.000 2.237 209 K HA 0.249 4.569 4.320 0.000 0.000 0.270 209 K C -0.477 176.194 176.600 0.118 0.000 1.015 209 K CA -0.147 56.167 56.287 0.044 0.000 0.949 209 K CB 0.223 32.689 32.500 -0.056 0.000 0.976 209 K HN 0.585 nan 8.250 nan 0.000 0.472 210 F N -1.838 118.104 119.950 -0.014 0.000 2.522 210 F HA 0.529 5.056 4.527 0.000 0.000 0.324 210 F C -0.310 175.444 175.800 -0.076 0.000 1.077 210 F CA -0.887 57.108 58.000 -0.007 0.000 0.944 210 F CB 1.506 40.525 39.000 0.031 0.000 1.175 210 F HN 0.150 nan 8.300 nan 0.000 0.468 211 T N 4.770 119.325 114.554 0.000 0.000 2.770 211 T HA 0.442 4.792 4.350 0.000 0.000 0.283 211 T C -0.601 174.053 174.700 -0.076 0.000 0.988 211 T CA -0.388 61.581 62.100 -0.218 0.000 0.957 211 T CB 1.171 69.947 68.868 -0.153 0.000 0.930 211 T HN 0.750 nan 8.240 nan 0.000 0.443 212 M N 3.991 123.513 119.600 -0.130 0.000 2.188 212 M HA 0.468 4.948 4.480 0.000 0.000 0.357 212 M C -1.881 174.261 176.300 -0.264 0.000 1.204 212 M CA -0.687 54.641 55.300 0.046 0.000 1.095 212 M CB 0.229 32.992 32.600 0.271 0.000 1.604 212 M HN 0.522 nan 8.290 nan 0.000 0.464 213 Y N 4.315 124.710 120.300 0.159 0.000 2.388 213 Y HA 0.468 5.018 4.550 0.000 0.000 0.328 213 Y C -0.071 175.926 175.900 0.162 0.000 0.963 213 Y CA -0.551 57.627 58.100 0.131 0.000 1.240 213 Y CB 0.845 39.371 38.460 0.110 0.000 1.118 213 Y HN 0.621 nan 8.280 nan 0.000 0.484 214 R N 2.573 123.213 120.500 0.233 0.000 2.298 214 R HA 0.408 4.748 4.340 0.000 0.000 0.310 214 R C 0.088 176.532 176.300 0.240 0.000 1.068 214 R CA -0.076 56.167 56.100 0.237 0.000 0.957 214 R CB 0.561 30.968 30.300 0.179 0.000 1.003 214 R HN 0.638 nan 8.270 nan 0.000 0.454 215 V N 1.422 121.523 119.914 0.310 0.000 3.252 215 V HA 0.448 4.568 4.120 0.000 0.000 0.320 215 V C -0.669 175.537 176.094 0.188 0.000 1.459 215 V CA -0.475 61.988 62.300 0.272 0.000 1.095 215 V CB -0.341 31.614 31.823 0.220 0.000 0.997 215 V HN 0.470 nan 8.190 nan 0.000 0.469 216 F N 0.284 120.383 119.950 0.247 0.000 2.556 216 F HA 0.886 5.413 4.527 0.000 0.000 0.314 216 F C 1.150 177.047 175.800 0.162 0.000 1.106 216 F CA -0.042 58.088 58.000 0.217 0.000 0.911 216 F CB 2.186 41.257 39.000 0.117 0.000 1.190 216 F HN 0.096 nan 8.300 nan 0.000 0.448 217 G N 0.330 109.339 108.800 0.349 0.000 3.226 217 G HA2 0.169 4.129 3.960 0.000 0.000 0.190 217 G HA3 0.169 4.129 3.960 0.000 0.000 0.190 217 G C 0.520 175.544 174.900 0.208 0.000 1.988 217 G CA -0.049 45.184 45.100 0.221 0.000 0.859 217 G HN 0.516 nan 8.290 nan 0.000 0.631 218 S N -0.104 115.693 115.700 0.163 0.000 2.559 218 S HA 0.302 4.772 4.470 0.000 0.000 0.226 218 S C 0.991 175.653 174.600 0.103 0.000 1.000 218 S CA -0.137 58.132 58.200 0.116 0.000 0.948 218 S CB 0.333 63.583 63.200 0.084 0.000 0.870 218 S HN 0.211 nan 8.310 nan 0.000 0.497 219 K N 1.721 122.194 120.400 0.123 0.000 2.367 219 K HA 0.458 4.778 4.320 0.000 0.000 0.260 219 K C 0.063 176.644 176.600 -0.031 0.000 0.980 219 K CA -0.433 55.867 56.287 0.022 0.000 1.412 219 K CB 0.028 32.539 32.500 0.019 0.000 2.934 219 K HN 0.002 nan 8.250 nan 0.000 0.985 220 K N 0.649 120.783 120.400 -0.442 0.000 2.148 220 K HA 0.261 4.581 4.320 0.000 0.000 0.239 220 K C 0.284 176.431 176.600 -0.754 0.000 1.018 220 K CA -0.336 55.556 56.287 -0.659 0.000 0.923 220 K CB 0.948 32.662 32.500 -1.310 0.000 1.117 220 K HN 0.322 nan 8.250 nan 0.000 0.477 221 T N 0.082 114.091 114.554 -0.909 0.000 2.938 221 T HA 0.232 4.582 4.350 0.000 0.000 0.285 221 T C -1.099 172.983 174.700 -1.030 0.000 1.028 221 T CA -0.730 60.702 62.100 -1.114 0.000 1.005 221 T CB 1.009 69.013 68.868 -1.440 0.000 1.157 221 T HN 0.331 nan 8.240 nan 0.000 0.550 222 E N 1.738 121.097 120.200 -1.402 0.000 2.227 222 E HA 0.334 4.684 4.350 0.000 0.000 0.268 222 E C 0.835 177.045 176.600 -0.651 0.000 0.907 222 E CA -0.554 55.203 56.400 -1.073 0.000 0.786 222 E CB 2.035 30.747 29.700 -1.645 0.000 1.191 222 E HN 0.555 nan 8.360 nan 0.000 0.411 223 L N 1.417 122.411 121.223 -0.381 0.000 2.201 223 L HA -0.171 4.169 4.340 0.000 0.000 0.212 223 L C 1.945 178.721 176.870 -0.156 0.000 1.105 223 L CA 0.585 55.293 54.840 -0.220 0.000 0.775 223 L CB -0.237 41.732 42.059 -0.150 0.000 0.913 223 L HN 0.412 nan 8.230 nan 0.000 0.440 224 L N -1.199 119.912 121.223 -0.187 0.000 2.131 224 L HA -0.178 4.162 4.340 0.000 0.000 0.210 224 L C 2.230 179.160 176.870 0.100 0.000 1.092 224 L CA 1.688 56.506 54.840 -0.036 0.000 0.759 224 L CB -0.759 41.298 42.059 -0.003 0.000 0.903 224 L HN 0.315 nan 8.230 nan 0.000 0.435 225 W N -1.307 119.845 121.300 -0.245 0.000 2.418 225 W HA 0.006 4.666 4.660 -0.000 0.000 0.292 225 W C 2.449 178.946 176.519 -0.037 0.000 1.213 225 W CA 0.367 57.617 57.345 -0.159 0.000 1.283 225 W CB -1.473 27.842 29.460 -0.242 0.000 1.119 225 W HN -0.082 nan 8.180 nan 0.000 0.542 226 V N 0.744 120.728 119.914 0.116 0.000 2.295 226 V HA -0.301 3.819 4.120 0.000 0.000 0.246 226 V C 2.370 178.492 176.094 0.046 0.000 1.049 226 V CA 2.369 64.706 62.300 0.063 0.000 1.024 226 V CB -1.298 30.520 31.823 -0.010 0.000 0.648 226 V HN 0.076 nan 8.190 nan 0.000 0.447 227 S N -0.586 115.132 115.700 0.030 0.000 2.370 227 S HA -0.269 4.201 4.470 0.000 0.000 0.226 227 S C 2.024 176.632 174.600 0.014 0.000 1.033 227 S CA 1.915 60.118 58.200 0.006 0.000 1.011 227 S CB -0.321 62.877 63.200 -0.003 0.000 0.852 227 S HN 0.591 nan 8.310 nan 0.000 0.457 228 K N 1.260 121.719 120.400 0.097 0.000 2.097 228 K HA -0.016 4.304 4.320 0.000 0.000 0.206 228 K C 2.197 178.802 176.600 0.009 0.000 1.049 228 K CA 1.033 57.365 56.287 0.076 0.000 0.933 228 K CB -0.302 32.337 32.500 0.230 0.000 0.717 228 K HN 0.306 nan 8.250 nan 0.000 0.442 229 A N 1.174 124.016 122.820 0.037 0.000 1.902 229 A HA -0.131 4.189 4.320 0.000 0.000 0.217 229 A C 2.028 179.482 177.584 -0.217 0.000 1.181 229 A CA 1.344 53.343 52.037 -0.063 0.000 0.623 229 A CB -0.512 18.523 19.000 0.059 0.000 0.818 229 A HN 0.318 nan 8.150 nan 0.000 0.443 230 I N -0.555 119.950 120.570 -0.109 0.000 2.179 230 I HA -0.222 3.948 4.170 0.000 0.000 0.242 230 I C 2.360 178.423 176.117 -0.091 0.000 1.088 230 I CA 1.192 62.433 61.300 -0.098 0.000 1.357 230 I CB -0.362 37.617 38.000 -0.036 0.000 1.051 230 I HN 0.153 nan 8.210 nan 0.000 0.409 231 V N 0.449 120.302 119.914 -0.101 0.000 2.332 231 V HA -0.322 3.798 4.120 0.000 0.000 0.248 231 V C 2.475 178.524 176.094 -0.074 0.000 1.055 231 V CA 2.121 64.346 62.300 -0.125 0.000 1.038 231 V CB -0.657 30.964 31.823 -0.336 0.000 0.651 231 V HN 0.450 nan 8.190 nan 0.000 0.450 232 Q N 0.547 120.260 119.800 -0.145 0.000 2.084 232 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 232 Q C 2.131 178.005 176.000 -0.210 0.000 0.978 232 Q CA 2.248 57.968 55.803 -0.138 0.000 0.844 232 Q CB -0.638 28.024 28.738 -0.127 0.000 0.898 232 Q HN 0.583 nan 8.270 nan 0.000 0.426 233 A N 0.257 122.787 122.820 -0.483 0.000 1.902 233 A HA -0.071 4.249 4.320 0.000 0.000 0.217 233 A C 2.284 179.821 177.584 -0.077 0.000 1.181 233 A CA 1.977 53.765 52.037 -0.415 0.000 0.623 233 A CB -1.179 17.539 19.000 -0.471 0.000 0.818 233 A HN 0.531 nan 8.150 nan 0.000 0.443 234 A N 0.136 122.940 122.820 -0.027 0.000 1.898 234 A HA -0.165 4.155 4.320 0.000 0.000 0.216 234 A C 1.915 179.533 177.584 0.057 0.000 1.181 234 A CA 1.700 53.762 52.037 0.042 0.000 0.620 234 A CB -0.599 18.473 19.000 0.121 0.000 0.819 234 A HN 0.525 nan 8.150 nan 0.000 0.442 235 N N 0.772 119.529 118.700 0.095 0.000 2.166 235 N HA -0.115 4.625 4.740 0.000 0.000 0.186 235 N C 0.566 176.110 175.510 0.057 0.000 1.019 235 N CA 1.439 54.541 53.050 0.087 0.000 0.856 235 N CB -0.439 38.106 38.487 0.096 0.000 0.993 235 N HN 0.397 nan 8.380 nan 0.000 0.426 236 D N -0.355 120.084 120.400 0.065 0.000 2.378 236 D HA 0.098 4.738 4.640 0.000 0.000 0.227 236 D C 1.033 177.370 176.300 0.062 0.000 1.012 236 D CA 0.514 54.563 54.000 0.082 0.000 0.905 236 D CB -0.339 40.561 40.800 0.167 0.000 0.895 236 D HN 0.353 nan 8.370 nan 0.000 0.532 237 G N 0.966 109.791 108.800 0.043 0.000 2.137 237 G HA2 -0.272 3.688 3.960 0.000 0.000 0.237 237 G HA3 -0.272 3.688 3.960 0.000 0.000 0.237 237 G C -0.009 174.913 174.900 0.036 0.000 1.002 237 G CA -0.461 44.655 45.100 0.027 0.000 0.702 237 G HN 0.258 nan 8.290 nan 0.000 0.515 238 N N 0.424 119.158 118.700 0.056 0.000 2.402 238 N HA 0.204 4.944 4.740 0.000 0.000 0.252 238 N C 1.145 176.682 175.510 0.044 0.000 1.118 238 N CA 0.070 53.162 53.050 0.070 0.000 0.945 238 N CB 1.186 39.746 38.487 0.122 0.000 1.147 238 N HN 0.566 nan 8.380 nan 0.000 0.495 239 Q N 1.591 121.411 119.800 0.034 0.000 2.435 239 Q HA 0.057 4.397 4.340 0.000 0.000 0.207 239 Q C -0.360 175.654 176.000 0.023 0.000 0.956 239 Q CA 0.618 56.432 55.803 0.019 0.000 0.917 239 Q CB 0.528 29.272 28.738 0.011 0.000 0.997 239 Q HN 0.330 nan 8.270 nan 0.000 0.497 240 V N 1.253 121.191 119.914 0.040 0.000 2.588 240 V HA 0.407 4.527 4.120 0.000 0.000 0.304 240 V C -0.648 175.483 176.094 0.061 0.000 1.042 240 V CA -0.666 61.659 62.300 0.041 0.000 0.877 240 V CB 1.943 33.791 31.823 0.042 0.000 0.996 240 V HN 0.087 nan 8.190 nan 0.000 0.425 241 I N 3.877 124.478 120.570 0.052 0.000 2.439 241 I HA 0.395 4.565 4.170 0.000 0.000 0.285 241 I C -0.387 175.767 176.117 0.063 0.000 1.021 241 I CA -0.374 60.964 61.300 0.063 0.000 1.091 241 I CB 1.755 39.776 38.000 0.034 0.000 1.242 241 I HN 0.640 nan 8.210 nan 0.000 0.439 242 N N 7.381 126.132 118.700 0.084 0.000 2.437 242 N HA 0.527 5.267 4.740 0.000 0.000 0.259 242 N C -1.111 174.453 175.510 0.091 0.000 0.983 242 N CA -0.352 52.744 53.050 0.077 0.000 0.937 242 N CB 0.892 39.422 38.487 0.072 0.000 1.122 242 N HN 0.483 nan 8.380 nan 0.000 0.499 243 I N 2.927 123.542 120.570 0.075 0.000 2.405 243 I HA 0.173 4.343 4.170 0.000 0.000 0.280 243 I C 0.235 176.404 176.117 0.086 0.000 1.027 243 I CA -0.346 61.004 61.300 0.084 0.000 1.161 243 I CB 1.535 39.566 38.000 0.053 0.000 1.300 243 I HN 0.544 nan 8.210 nan 0.000 0.463 244 S N 3.671 119.446 115.700 0.125 0.000 2.597 244 S HA 0.214 4.684 4.470 0.000 0.000 0.224 244 S C 0.320 175.001 174.600 0.136 0.000 0.955 244 S CA -0.069 58.218 58.200 0.145 0.000 0.933 244 S CB 0.126 63.445 63.200 0.198 0.000 0.788 244 S HN 0.349 nan 8.310 nan 0.000 0.488 245 V N 1.223 121.201 119.914 0.107 0.000 2.555 245 V HA 0.818 4.938 4.120 0.000 0.000 0.302 245 V C 0.420 176.528 176.094 0.023 0.000 1.038 245 V CA -0.404 61.942 62.300 0.077 0.000 0.887 245 V CB 1.628 33.562 31.823 0.185 0.000 0.991 245 V HN 0.346 nan 8.190 nan 0.000 0.434 246 G N 2.220 111.005 108.800 -0.025 0.000 2.733 246 G HA2 0.742 4.702 3.960 0.000 0.000 0.288 246 G HA3 0.742 4.702 3.960 0.000 0.000 0.288 246 G C -1.255 173.556 174.900 -0.149 0.000 1.373 246 G CA -0.467 44.577 45.100 -0.094 0.000 0.895 246 G HN 0.818 nan 8.290 nan 0.000 0.479 247 S N -1.612 113.946 115.700 -0.236 0.000 2.547 247 S HA 0.604 5.074 4.470 0.000 0.000 0.270 247 S C -2.040 172.357 174.600 -0.338 0.000 1.150 247 S CA -0.624 57.439 58.200 -0.229 0.000 0.850 247 S CB 1.069 64.201 63.200 -0.114 0.000 1.118 247 S HN 0.472 nan 8.310 nan 0.000 0.461 248 Y N 2.673 122.967 120.300 -0.011 0.000 2.367 248 Y HA 0.577 5.127 4.550 -0.000 0.000 0.342 248 Y C 0.361 176.238 175.900 -0.039 0.000 0.979 248 Y CA -0.424 57.665 58.100 -0.019 0.000 1.161 248 Y CB 0.921 39.365 38.460 -0.026 0.000 1.155 248 Y HN 0.576 nan 8.280 nan 0.000 0.503 249 I N 4.443 125.058 120.570 0.076 0.000 2.562 249 I HA 0.486 4.656 4.170 0.000 0.000 0.301 249 I C -0.885 175.195 176.117 -0.061 0.000 1.003 249 I CA -1.001 60.309 61.300 0.017 0.000 1.127 249 I CB 1.262 39.305 38.000 0.072 0.000 1.304 249 I HN 0.495 nan 8.210 nan 0.000 0.446 250 I N 7.431 127.911 120.570 -0.149 0.000 2.315 250 I HA 0.315 4.485 4.170 0.000 0.000 0.291 250 I C -0.981 174.991 176.117 -0.243 0.000 1.006 250 I CA -0.518 60.595 61.300 -0.313 0.000 1.265 250 I CB 1.505 39.234 38.000 -0.452 0.000 1.387 250 I HN 0.329 nan 8.210 nan 0.000 0.475 251 L N 6.853 127.914 121.223 -0.271 0.000 2.436 251 L HA 0.501 4.841 4.340 0.000 0.000 0.268 251 L C -1.153 175.570 176.870 -0.245 0.000 0.974 251 L CA -0.114 54.547 54.840 -0.298 0.000 0.826 251 L CB 1.895 43.660 42.059 -0.489 0.000 1.291 251 L HN 0.430 nan 8.230 nan 0.000 0.406 252 D N 3.554 123.824 120.400 -0.216 0.000 2.434 252 D HA 0.242 4.882 4.640 0.000 0.000 0.275 252 D C 0.583 176.755 176.300 -0.213 0.000 1.172 252 D CA -0.207 53.696 54.000 -0.161 0.000 0.916 252 D CB 0.899 41.644 40.800 -0.091 0.000 1.041 252 D HN 0.581 nan 8.370 nan 0.000 0.501 253 K N 0.945 121.215 120.400 -0.216 0.000 2.218 253 K HA -0.119 4.201 4.320 0.000 0.000 0.205 253 K C 1.122 177.549 176.600 -0.287 0.000 1.046 253 K CA 0.879 57.033 56.287 -0.221 0.000 0.933 253 K CB 0.275 32.687 32.500 -0.147 0.000 0.728 253 K HN 0.278 nan 8.250 nan 0.000 0.454 254 N N 0.963 119.518 118.700 -0.240 0.000 2.416 254 N HA -0.087 4.653 4.740 0.000 0.000 0.177 254 N C 0.091 175.359 175.510 -0.404 0.000 1.036 254 N CA 0.612 53.511 53.050 -0.253 0.000 0.901 254 N CB -0.080 38.356 38.487 -0.084 0.000 0.976 254 N HN 0.170 nan 8.380 nan 0.000 0.444 255 D N 0.429 120.634 120.400 -0.324 0.000 2.348 255 D HA 0.029 4.669 4.640 0.000 0.000 0.253 255 D C 0.381 176.489 176.300 -0.320 0.000 1.161 255 D CA 0.218 54.092 54.000 -0.210 0.000 0.876 255 D CB 0.388 41.131 40.800 -0.094 0.000 1.160 255 D HN 0.155 nan 8.370 nan 0.000 0.459 256 H N 2.573 121.687 119.070 0.073 0.000 2.672 256 H HA 0.065 4.621 4.556 0.000 0.000 0.277 256 H C 0.187 175.629 175.328 0.189 0.000 1.074 256 H CA -0.150 55.978 56.048 0.133 0.000 1.173 256 H CB 0.420 30.247 29.762 0.108 0.000 1.558 256 H HN 0.574 nan 8.280 nan 0.000 0.539 257 Q N 0.557 120.496 119.800 0.231 0.000 2.394 257 Q HA 0.117 4.457 4.340 0.000 0.000 0.248 257 Q C 0.281 176.456 176.000 0.292 0.000 0.992 257 Q CA 0.059 55.996 55.803 0.223 0.000 0.888 257 Q CB 1.193 30.034 28.738 0.172 0.000 1.257 257 Q HN -0.149 nan 8.270 nan 0.000 0.462 258 T N 1.252 115.963 114.554 0.261 0.000 2.674 258 T HA -0.105 4.245 4.350 0.000 0.000 0.265 258 T C 0.041 174.920 174.700 0.299 0.000 1.039 258 T CA 1.036 63.301 62.100 0.277 0.000 1.150 258 T CB -0.167 68.805 68.868 0.173 0.000 0.864 258 T HN 0.516 nan 8.240 nan 0.000 0.427 259 F N 3.683 123.726 119.950 0.156 0.000 2.421 259 F HA 0.384 4.911 4.527 0.000 0.000 0.358 259 F C 0.468 176.342 175.800 0.125 0.000 1.115 259 F CA -1.075 57.007 58.000 0.137 0.000 1.160 259 F CB 0.272 39.332 39.000 0.099 0.000 1.123 259 F HN -0.123 nan 8.300 nan 0.000 0.508 260 R N 4.533 125.077 120.500 0.073 0.000 2.732 260 R HA 0.368 4.708 4.340 0.000 0.000 0.278 260 R C 0.320 176.699 176.300 0.132 0.000 0.976 260 R CA -1.036 55.127 56.100 0.104 0.000 0.963 260 R CB 1.548 31.834 30.300 -0.023 0.000 1.150 260 R HN 0.447 nan 8.270 nan 0.000 0.478 261 K N 0.352 120.833 120.400 0.135 0.000 2.356 261 K HA 0.001 4.321 4.320 0.000 0.000 0.195 261 K C 0.256 176.898 176.600 0.070 0.000 1.037 261 K CA 0.491 56.861 56.287 0.138 0.000 1.014 261 K CB -0.008 32.575 32.500 0.139 0.000 0.815 261 K HN 0.599 nan 8.250 nan 0.000 0.507 262 D N 0.219 120.625 120.400 0.009 0.000 2.507 262 D HA 0.043 4.683 4.640 0.000 0.000 0.280 262 D C -0.230 176.030 176.300 -0.066 0.000 1.219 262 D CA -0.488 53.482 54.000 -0.050 0.000 1.085 262 D CB 0.305 41.042 40.800 -0.104 0.000 1.134 262 D HN -0.032 nan 8.370 nan 0.000 0.583 263 E N -1.428 118.719 120.200 -0.088 0.000 2.723 263 E HA 0.092 4.442 4.350 0.000 0.000 0.219 263 E C 0.573 177.144 176.600 -0.049 0.000 1.060 263 E CA -0.342 56.022 56.400 -0.060 0.000 1.291 263 E CB 0.807 30.478 29.700 -0.047 0.000 1.265 263 E HN 0.237 nan 8.360 nan 0.000 0.438 264 K N 0.519 120.854 120.400 -0.108 0.000 2.074 264 K HA -0.162 4.158 4.320 0.000 0.000 0.209 264 K C 1.539 178.105 176.600 -0.056 0.000 1.048 264 K CA 1.567 57.765 56.287 -0.149 0.000 0.926 264 K CB -0.351 31.942 32.500 -0.346 0.000 0.713 264 K HN 0.113 nan 8.250 nan 0.000 0.444 265 V N 0.913 120.803 119.914 -0.039 0.000 2.295 265 V HA -0.221 3.899 4.120 0.000 0.000 0.246 265 V C 2.083 178.192 176.094 0.026 0.000 1.049 265 V CA 2.216 64.529 62.300 0.022 0.000 1.024 265 V CB -0.607 31.240 31.823 0.040 0.000 0.648 265 V HN 0.345 nan 8.190 nan 0.000 0.447 266 E N -0.796 119.411 120.200 0.012 0.000 2.077 266 E HA -0.213 4.137 4.350 0.000 0.000 0.193 266 E C 1.953 178.557 176.600 0.006 0.000 0.989 266 E CA 1.474 57.871 56.400 -0.006 0.000 0.800 266 E CB -0.476 29.206 29.700 -0.030 0.000 0.746 266 E HN 0.741 nan 8.360 nan 0.000 0.452 267 Y N 1.601 121.861 120.300 -0.067 0.000 2.114 267 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 267 Y C 1.655 177.531 175.900 -0.041 0.000 1.143 267 Y CA 1.968 60.033 58.100 -0.059 0.000 1.135 267 Y CB -0.050 38.365 38.460 -0.076 0.000 0.980 267 Y HN 0.006 nan 8.280 nan 0.000 0.499 268 D N 0.026 120.516 120.400 0.150 0.000 2.117 268 D HA -0.189 4.451 4.640 0.000 0.000 0.197 268 D C 2.284 178.580 176.300 -0.006 0.000 0.987 268 D CA 1.444 55.496 54.000 0.087 0.000 0.829 268 D CB -0.740 40.126 40.800 0.111 0.000 0.961 268 D HN 0.480 nan 8.370 nan 0.000 0.460 269 A N 0.842 123.653 122.820 -0.016 0.000 1.883 269 A HA -0.174 4.146 4.320 0.000 0.000 0.217 269 A C 2.165 179.710 177.584 -0.066 0.000 1.186 269 A CA 1.190 53.205 52.037 -0.036 0.000 0.624 269 A CB -0.827 18.159 19.000 -0.022 0.000 0.822 269 A HN 0.229 nan 8.150 nan 0.000 0.444 270 L N -0.579 120.580 121.223 -0.106 0.000 2.017 270 L HA -0.178 4.162 4.340 0.000 0.000 0.208 270 L C 2.550 179.332 176.870 -0.147 0.000 1.073 270 L CA 2.725 57.484 54.840 -0.135 0.000 0.745 270 L CB -0.851 41.099 42.059 -0.183 0.000 0.894 270 L HN 0.525 nan 8.230 nan 0.000 0.432 271 Q N -0.179 119.492 119.800 -0.215 0.000 2.050 271 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 271 Q C 2.202 178.170 176.000 -0.054 0.000 0.980 271 Q CA 1.966 57.670 55.803 -0.165 0.000 0.840 271 Q CB -0.128 28.494 28.738 -0.195 0.000 0.898 271 Q HN 0.472 nan 8.270 nan 0.000 0.424 272 K N -0.427 119.956 120.400 -0.029 0.000 2.097 272 K HA -0.089 4.231 4.320 0.000 0.000 0.206 272 K C 2.037 178.657 176.600 0.035 0.000 1.049 272 K CA 1.087 57.385 56.287 0.017 0.000 0.933 272 K CB -0.263 32.246 32.500 0.015 0.000 0.717 272 K HN 0.293 nan 8.250 nan 0.000 0.442 273 A N 1.431 124.246 122.820 -0.008 0.000 1.877 273 A HA -0.150 4.170 4.320 0.000 0.000 0.216 273 A C 2.129 179.748 177.584 0.059 0.000 1.186 273 A CA 1.311 53.348 52.037 -0.000 0.000 0.620 273 A CB -0.573 18.402 19.000 -0.042 0.000 0.822 273 A HN 0.171 nan 8.150 nan 0.000 0.443 274 I N 0.187 120.767 120.570 0.016 0.000 2.226 274 I HA -0.258 3.912 4.170 0.000 0.000 0.245 274 I C 1.927 178.069 176.117 0.043 0.000 1.100 274 I CA 1.196 62.508 61.300 0.019 0.000 1.374 274 I CB -0.392 37.598 38.000 -0.016 0.000 1.057 274 I HN 0.296 nan 8.210 nan 0.000 0.413 275 N N -0.003 118.727 118.700 0.050 0.000 2.270 275 N HA -0.206 4.534 4.740 0.000 0.000 0.181 275 N C 1.719 177.277 175.510 0.080 0.000 1.016 275 N CA 1.054 54.136 53.050 0.054 0.000 0.870 275 N CB -0.447 38.070 38.487 0.051 0.000 0.979 275 N HN 0.418 nan 8.380 nan 0.000 0.431 276 Y N 1.614 121.904 120.300 -0.015 0.000 2.200 276 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 276 Y C 2.282 178.171 175.900 -0.020 0.000 1.137 276 Y CA 1.617 59.707 58.100 -0.016 0.000 1.163 276 Y CB -0.342 38.104 38.460 -0.022 0.000 0.988 276 Y HN 0.063 nan 8.280 nan 0.000 0.518 277 A N 0.705 123.610 122.820 0.141 0.000 1.892 277 A HA -0.290 4.030 4.320 0.000 0.000 0.218 277 A C 2.308 179.870 177.584 -0.038 0.000 1.188 277 A CA 2.192 54.254 52.037 0.041 0.000 0.631 277 A CB -0.890 18.141 19.000 0.052 0.000 0.822 277 A HN 0.553 nan 8.150 nan 0.000 0.447 278 K N -0.191 120.196 120.400 -0.021 0.000 2.057 278 K HA -0.199 4.121 4.320 0.000 0.000 0.207 278 K C 2.170 178.730 176.600 -0.067 0.000 1.049 278 K CA 1.818 58.087 56.287 -0.030 0.000 0.931 278 K CB -0.210 32.286 32.500 -0.007 0.000 0.714 278 K HN 0.449 nan 8.250 nan 0.000 0.440 279 K N 0.504 120.840 120.400 -0.107 0.000 2.097 279 K HA -0.111 4.209 4.320 0.000 0.000 0.206 279 K C 1.321 177.809 176.600 -0.186 0.000 1.049 279 K CA 1.217 57.416 56.287 -0.148 0.000 0.933 279 K CB 0.175 32.554 32.500 -0.200 0.000 0.717 279 K HN -0.008 nan 8.250 nan 0.000 0.442 280 K N 0.935 121.192 120.400 -0.239 0.000 2.487 280 K HA 0.001 4.321 4.320 0.000 0.000 0.192 280 K C -0.096 176.439 176.600 -0.108 0.000 1.027 280 K CA 0.275 56.445 56.287 -0.195 0.000 1.054 280 K CB 0.452 32.820 32.500 -0.219 0.000 0.824 280 K HN 0.093 nan 8.250 nan 0.000 0.510 281 K N -0.153 120.195 120.400 -0.087 0.000 3.299 281 K HA -0.089 4.231 4.320 0.000 0.000 0.284 281 K C -0.628 175.949 176.600 -0.038 0.000 1.235 281 K CA 0.344 56.596 56.287 -0.059 0.000 0.833 281 K CB -2.514 29.945 32.500 -0.069 0.000 1.330 281 K HN 0.053 nan 8.250 nan 0.000 0.510 282 S N 0.297 115.979 115.700 -0.031 0.000 2.549 282 S HA 0.681 5.151 4.470 0.000 0.000 0.297 282 S C 0.588 175.184 174.600 -0.006 0.000 1.115 282 S CA -0.820 57.373 58.200 -0.011 0.000 1.059 282 S CB 1.820 65.019 63.200 -0.002 0.000 1.046 282 S HN 0.224 nan 8.310 nan 0.000 0.506 283 I N 2.159 122.730 120.570 0.000 0.000 2.336 283 I HA 0.337 4.507 4.170 0.000 0.000 0.292 283 I C -0.699 175.424 176.117 0.011 0.000 0.991 283 I CA -0.690 60.611 61.300 0.000 0.000 1.227 283 I CB 1.416 39.411 38.000 -0.009 0.000 1.366 283 I HN 0.217 nan 8.210 nan 0.000 0.466 284 V N 7.464 127.386 119.914 0.013 0.000 2.383 284 V HA 0.307 4.427 4.120 0.000 0.000 0.275 284 V C 0.003 176.110 176.094 0.021 0.000 1.036 284 V CA -0.555 61.755 62.300 0.018 0.000 0.889 284 V CB 1.630 33.460 31.823 0.012 0.000 0.985 284 V HN 0.391 nan 8.190 nan 0.000 0.459 285 V N 4.431 124.361 119.914 0.027 0.000 2.417 285 V HA 0.871 4.991 4.120 0.000 0.000 0.291 285 V C 0.244 176.354 176.094 0.027 0.000 1.024 285 V CA -0.419 61.900 62.300 0.031 0.000 0.861 285 V CB 1.443 33.288 31.823 0.038 0.000 0.985 285 V HN 0.977 nan 8.190 nan 0.000 0.436 286 A N 3.638 126.465 122.820 0.013 0.000 2.435 286 A HA 0.941 5.261 4.320 0.000 0.000 0.304 286 A C -0.098 177.485 177.584 -0.003 0.000 1.064 286 A CA -0.422 51.617 52.037 0.004 0.000 0.727 286 A CB 1.650 20.638 19.000 -0.019 0.000 1.284 286 A HN 1.329 nan 8.150 nan 0.000 0.415 287 A N 1.111 123.944 122.820 0.021 0.000 2.401 287 A HA 0.648 4.968 4.320 0.000 0.000 0.259 287 A C 0.814 178.416 177.584 0.031 0.000 1.103 287 A CA 0.310 52.372 52.037 0.041 0.000 0.789 287 A CB -0.070 18.976 19.000 0.077 0.000 1.035 287 A HN 2.229 nan 8.150 nan 0.000 0.491 288 A N 2.104 124.957 122.820 0.055 0.000 2.366 288 A HA 0.573 4.893 4.320 0.000 0.000 0.250 288 A C 1.017 178.716 177.584 0.191 0.000 1.099 288 A CA 0.242 52.367 52.037 0.146 0.000 0.794 288 A CB -0.297 18.841 19.000 0.231 0.000 1.056 288 A HN 1.692 nan 8.150 nan 0.000 0.499 289 G N -0.756 108.189 108.800 0.242 0.000 2.634 289 G HA2 0.357 4.317 3.960 0.000 0.000 0.255 289 G HA3 0.357 4.317 3.960 0.000 0.000 0.255 289 G C 0.122 175.176 174.900 0.258 0.000 1.205 289 G CA -0.508 44.701 45.100 0.182 0.000 0.884 289 G HN 0.702 nan 8.290 nan 0.000 0.549 290 N N 0.051 118.900 118.700 0.249 0.000 2.458 290 N HA 0.093 4.833 4.740 0.000 0.000 0.274 290 N C -0.375 175.302 175.510 0.279 0.000 1.242 290 N CA -0.088 53.145 53.050 0.304 0.000 0.904 290 N CB 1.070 39.645 38.487 0.148 0.000 1.206 290 N HN 0.460 nan 8.380 nan 0.000 0.510 291 D N -0.242 120.313 120.400 0.258 0.000 2.431 291 D HA 0.100 4.740 4.640 0.000 0.000 0.213 291 D C 1.083 177.476 176.300 0.155 0.000 1.130 291 D CA 0.044 54.152 54.000 0.181 0.000 0.834 291 D CB 0.868 41.748 40.800 0.134 0.000 0.985 291 D HN 0.339 nan 8.370 nan 0.000 0.504 292 G N 2.058 110.983 108.800 0.208 0.000 2.249 292 G HA2 -0.296 3.664 3.960 0.000 0.000 0.273 292 G HA3 -0.296 3.664 3.960 0.000 0.000 0.273 292 G C 0.287 175.277 174.900 0.150 0.000 1.036 292 G CA 0.008 45.230 45.100 0.203 0.000 0.824 292 G HN 0.360 nan 8.290 nan 0.000 0.504 293 I N 0.425 121.010 120.570 0.025 0.000 2.353 293 I HA 0.217 4.387 4.170 0.000 0.000 0.293 293 I C 0.065 175.835 176.117 -0.578 0.000 0.992 293 I CA -0.796 60.401 61.300 -0.170 0.000 1.268 293 I CB 1.342 39.266 38.000 -0.127 0.000 1.387 293 I HN 0.041 nan 8.210 nan 0.000 0.478 294 D N 6.022 125.952 120.400 -0.782 0.000 2.344 294 D HA 0.031 4.671 4.640 0.000 0.000 0.253 294 D C 1.062 177.003 176.300 -0.599 0.000 1.255 294 D CA -0.290 53.034 54.000 -1.127 0.000 0.894 294 D CB 1.400 41.743 40.800 -0.761 0.000 1.067 294 D HN 0.381 nan 8.370 nan 0.000 0.492 295 V N 2.027 121.560 119.914 -0.636 0.000 3.383 295 V HA -0.058 4.062 4.120 0.000 0.000 0.272 295 V C 1.052 176.983 176.094 -0.272 0.000 1.181 295 V CA 0.814 62.838 62.300 -0.461 0.000 1.171 295 V CB -0.552 30.844 31.823 -0.712 0.000 0.800 295 V HN 0.396 nan 8.190 nan 0.000 0.515 296 N N 0.680 119.235 118.700 -0.241 0.000 2.336 296 N HA 0.044 4.784 4.740 0.000 0.000 0.189 296 N C 0.369 175.813 175.510 -0.110 0.000 1.113 296 N CA 0.453 53.424 53.050 -0.131 0.000 0.858 296 N CB 0.052 38.486 38.487 -0.087 0.000 0.970 296 N HN 0.572 nan 8.380 nan 0.000 0.471 297 D N 1.641 121.955 120.400 -0.143 0.000 2.468 297 D HA 0.081 4.721 4.640 0.000 0.000 0.218 297 D C 0.995 177.241 176.300 -0.090 0.000 1.155 297 D CA -0.198 53.739 54.000 -0.104 0.000 0.924 297 D CB 0.595 41.326 40.800 -0.115 0.000 1.029 297 D HN -0.189 nan 8.370 nan 0.000 0.515 298 K N 2.165 122.528 120.400 -0.062 0.000 2.032 298 K HA -0.152 4.168 4.320 0.000 0.000 0.209 298 K C 1.705 178.284 176.600 -0.035 0.000 1.048 298 K CA 1.055 57.316 56.287 -0.044 0.000 0.927 298 K CB -0.021 32.464 32.500 -0.026 0.000 0.712 298 K HN 0.518 nan 8.250 nan 0.000 0.441 299 Q N 0.817 120.596 119.800 -0.034 0.000 2.124 299 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 299 Q C 2.118 178.092 176.000 -0.044 0.000 0.977 299 Q CA 1.228 57.014 55.803 -0.028 0.000 0.850 299 Q CB -0.212 28.509 28.738 -0.028 0.000 0.901 299 Q HN 0.372 nan 8.270 nan 0.000 0.429 300 K N 0.640 121.002 120.400 -0.065 0.000 2.097 300 K HA -0.050 4.270 4.320 0.000 0.000 0.205 300 K C 2.175 178.703 176.600 -0.119 0.000 1.050 300 K CA 0.428 56.663 56.287 -0.087 0.000 0.938 300 K CB 0.008 32.450 32.500 -0.095 0.000 0.718 300 K HN 0.100 nan 8.250 nan 0.000 0.442 301 L N 0.886 122.042 121.223 -0.112 0.000 2.046 301 L HA -0.189 4.151 4.340 0.000 0.000 0.208 301 L C 2.323 179.122 176.870 -0.117 0.000 1.077 301 L CA 1.389 56.149 54.840 -0.134 0.000 0.747 301 L CB -0.292 41.730 42.059 -0.062 0.000 0.896 301 L HN 0.158 nan 8.230 nan 0.000 0.432 302 K N -0.219 120.159 120.400 -0.038 0.000 2.103 302 K HA -0.236 4.084 4.320 0.000 0.000 0.207 302 K C 1.987 178.594 176.600 0.010 0.000 1.048 302 K CA 1.225 57.539 56.287 0.045 0.000 0.930 302 K CB -0.330 32.237 32.500 0.111 0.000 0.716 302 K HN 0.098 nan 8.250 nan 0.000 0.444 303 L N 1.632 122.825 121.223 -0.049 0.000 2.187 303 L HA -0.186 4.154 4.340 0.000 0.000 0.213 303 L C 2.009 178.817 176.870 -0.105 0.000 1.100 303 L CA 1.649 56.450 54.840 -0.064 0.000 0.765 303 L CB -0.299 41.715 42.059 -0.075 0.000 0.904 303 L HN 0.155 nan 8.230 nan 0.000 0.437 304 Q N -0.405 119.275 119.800 -0.201 0.000 2.291 304 Q HA -0.065 4.275 4.340 0.000 0.000 0.205 304 Q C 1.345 177.255 176.000 -0.150 0.000 0.970 304 Q CA 0.881 56.502 55.803 -0.303 0.000 0.876 304 Q CB -0.028 28.235 28.738 -0.791 0.000 0.935 304 Q HN 0.460 nan 8.270 nan 0.000 0.455 305 R N 0.353 120.817 120.500 -0.060 0.000 2.509 305 R HA 0.088 4.428 4.340 0.000 0.000 0.300 305 R C -0.115 176.224 176.300 0.065 0.000 0.985 305 R CA -0.154 55.959 56.100 0.021 0.000 1.092 305 R CB 0.206 30.527 30.300 0.035 0.000 1.237 305 R HN 0.325 nan 8.270 nan 0.000 0.546 306 E N 0.541 120.759 120.200 0.031 0.000 2.328 306 E HA -0.286 4.064 4.350 0.000 0.000 0.233 306 E C -1.217 175.425 176.600 0.070 0.000 1.219 306 E CA 0.401 56.818 56.400 0.027 0.000 0.717 306 E CB -0.933 28.775 29.700 0.012 0.000 1.210 306 E HN 0.309 nan 8.360 nan 0.000 0.381 307 Y N 1.147 121.424 120.300 -0.039 0.000 2.376 307 Y HA 0.384 4.934 4.550 0.000 0.000 0.325 307 Y C -0.100 175.782 175.900 -0.030 0.000 1.199 307 Y CA 0.077 58.160 58.100 -0.029 0.000 1.206 307 Y CB 0.957 39.401 38.460 -0.027 0.000 1.229 307 Y HN 0.174 nan 8.280 nan 0.000 0.480 308 Q N 3.879 123.112 119.800 -0.945 0.000 2.281 308 Q HA 0.708 5.048 4.340 0.000 0.000 0.263 308 Q C -1.186 174.221 176.000 -0.988 0.000 0.989 308 Q CA -0.804 54.569 55.803 -0.716 0.000 0.852 308 Q CB 2.130 30.672 28.738 -0.326 0.000 1.337 308 Q HN 1.061 nan 8.270 nan 0.000 0.418 309 G N 1.646 110.065 108.800 -0.634 0.000 2.320 309 G HA2 0.046 4.006 3.960 0.000 0.000 0.297 309 G HA3 0.046 4.006 3.960 0.000 0.000 0.297 309 G C -0.760 174.125 174.900 -0.024 0.000 1.344 309 G CA -0.687 44.227 45.100 -0.309 0.000 0.851 309 G HN 0.422 nan 8.290 nan 0.000 0.567 310 N N -0.306 118.421 118.700 0.045 0.000 2.512 310 N HA 0.132 4.872 4.740 0.000 0.000 0.183 310 N C 1.444 177.007 175.510 0.087 0.000 1.073 310 N CA 1.101 54.182 53.050 0.053 0.000 0.911 310 N CB 0.088 38.590 38.487 0.024 0.000 0.964 310 N HN 0.814 nan 8.380 nan 0.000 0.447 311 G N -0.364 108.546 108.800 0.184 0.000 2.535 311 G HA2 0.402 4.362 3.960 0.000 0.000 0.282 311 G HA3 0.402 4.362 3.960 0.000 0.000 0.282 311 G C -0.347 174.600 174.900 0.079 0.000 1.350 311 G CA -0.383 44.767 45.100 0.084 0.000 1.039 311 G HN 0.101 nan 8.290 nan 0.000 0.509 312 E N -1.999 118.160 120.200 -0.068 0.000 2.336 312 E HA 0.497 4.847 4.350 0.000 0.000 0.267 312 E C -1.292 175.210 176.600 -0.164 0.000 0.906 312 E CA -0.796 55.562 56.400 -0.069 0.000 0.781 312 E CB 2.796 32.459 29.700 -0.062 0.000 1.261 312 E HN 0.166 nan 8.360 nan 0.000 0.436 313 V N 2.055 121.908 119.914 -0.102 0.000 2.435 313 V HA 0.356 4.476 4.120 0.000 0.000 0.290 313 V C -0.349 175.754 176.094 0.015 0.000 1.030 313 V CA -0.555 61.695 62.300 -0.084 0.000 0.881 313 V CB 1.317 33.104 31.823 -0.060 0.000 0.983 313 V HN 0.504 nan 8.190 nan 0.000 0.445 314 K N 2.266 122.703 120.400 0.063 0.000 2.371 314 K HA 0.393 4.713 4.320 0.000 0.000 0.251 314 K C -1.244 175.435 176.600 0.132 0.000 0.934 314 K CA -0.904 55.450 56.287 0.112 0.000 0.798 314 K CB 2.461 35.038 32.500 0.130 0.000 1.204 314 K HN 0.651 nan 8.250 nan 0.000 0.427 315 D N 2.858 123.328 120.400 0.116 0.000 2.352 315 D HA 0.184 4.824 4.640 0.000 0.000 0.245 315 D C -0.740 175.564 176.300 0.007 0.000 1.224 315 D CA -0.300 53.674 54.000 -0.043 0.000 0.879 315 D CB 0.578 41.397 40.800 0.032 0.000 1.057 315 D HN 0.290 nan 8.370 nan 0.000 0.491 316 V N 2.447 122.316 119.914 -0.074 0.000 2.769 316 V HA 0.669 4.789 4.120 0.000 0.000 0.312 316 V C -2.180 173.861 176.094 -0.090 0.000 1.061 316 V CA -1.748 60.519 62.300 -0.055 0.000 0.931 316 V CB 2.153 33.942 31.823 -0.057 0.000 1.010 316 V HN 0.304 nan 8.190 nan 0.000 0.433 317 P HA 0.178 nan 4.420 nan 0.000 0.253 317 P C 1.138 178.411 177.300 -0.045 0.000 1.260 317 P CA 0.812 63.868 63.100 -0.073 0.000 0.800 317 P CB 0.628 32.286 31.700 -0.070 0.000 1.162 318 A N 1.514 124.317 122.820 -0.028 0.000 1.978 318 A HA -0.160 4.160 4.320 0.000 0.000 0.220 318 A C 2.211 179.757 177.584 -0.063 0.000 1.170 318 A CA 2.254 54.246 52.037 -0.075 0.000 0.636 318 A CB -1.224 17.743 19.000 -0.056 0.000 0.810 318 A HN 0.415 nan 8.150 nan 0.000 0.448 319 S N -1.774 113.991 115.700 0.109 0.000 2.556 319 S HA 0.398 4.868 4.470 0.000 0.000 0.216 319 S C 0.702 175.368 174.600 0.112 0.000 0.970 319 S CA -0.364 57.950 58.200 0.190 0.000 0.912 319 S CB -0.331 63.047 63.200 0.298 0.000 0.790 319 S HN 0.444 nan 8.310 nan 0.000 0.504 320 M N 2.245 121.868 119.600 0.039 0.000 2.163 320 M HA 0.272 4.752 4.480 0.000 0.000 0.305 320 M C -0.283 176.033 176.300 0.026 0.000 1.166 320 M CA -0.384 54.922 55.300 0.010 0.000 1.132 320 M CB 0.237 32.780 32.600 -0.095 0.000 1.413 320 M HN 0.084 nan 8.290 nan 0.000 0.478 321 D N 1.593 122.011 120.400 0.031 0.000 2.399 321 D HA 0.052 4.692 4.640 0.000 0.000 0.241 321 D C 0.026 176.344 176.300 0.029 0.000 1.133 321 D CA 0.498 54.523 54.000 0.042 0.000 0.890 321 D CB 0.262 41.092 40.800 0.049 0.000 1.201 321 D HN 0.516 nan 8.370 nan 0.000 0.432 322 N N -0.529 118.197 118.700 0.043 0.000 2.754 322 N HA -0.154 4.586 4.740 0.000 0.000 0.248 322 N C -0.559 174.970 175.510 0.031 0.000 1.093 322 N CA 0.709 53.782 53.050 0.039 0.000 0.699 322 N CB -1.541 36.963 38.487 0.028 0.000 1.016 322 N HN 0.337 nan 8.380 nan 0.000 0.552 323 V N -3.965 115.970 119.914 0.035 0.000 2.735 323 V HA 0.729 4.849 4.120 0.000 0.000 0.310 323 V C 0.402 176.527 176.094 0.053 0.000 1.061 323 V CA -0.980 61.335 62.300 0.026 0.000 0.913 323 V CB 2.632 34.453 31.823 -0.004 0.000 1.005 323 V HN -0.125 nan 8.190 nan 0.000 0.428 324 V N 3.511 123.462 119.914 0.062 0.000 2.368 324 V HA 0.358 4.478 4.120 0.000 0.000 0.266 324 V C 0.645 176.766 176.094 0.045 0.000 1.045 324 V CA 0.244 62.613 62.300 0.116 0.000 0.899 324 V CB 0.978 32.873 31.823 0.119 0.000 1.006 324 V HN 1.060 nan 8.190 nan 0.000 0.470 325 T N 5.350 119.900 114.554 -0.006 0.000 2.744 325 T HA 0.459 4.809 4.350 0.000 0.000 0.291 325 T C -0.133 174.507 174.700 -0.099 0.000 0.957 325 T CA -0.274 61.748 62.100 -0.131 0.000 1.002 325 T CB 1.197 69.860 68.868 -0.341 0.000 0.919 325 T HN 0.344 nan 8.240 nan 0.000 0.468 326 V N 3.470 123.350 119.914 -0.055 0.000 2.370 326 V HA 0.661 4.781 4.120 0.000 0.000 0.283 326 V C 0.899 177.005 176.094 0.021 0.000 1.023 326 V CA -0.805 61.495 62.300 0.001 0.000 0.857 326 V CB 1.407 33.253 31.823 0.039 0.000 0.985 326 V HN 0.988 nan 8.190 nan 0.000 0.443 327 G N 2.577 111.392 108.800 0.025 0.000 2.502 327 G HA2 0.520 4.480 3.960 0.000 0.000 0.305 327 G HA3 0.520 4.480 3.960 0.000 0.000 0.305 327 G C -0.408 174.532 174.900 0.068 0.000 1.190 327 G CA -0.369 44.765 45.100 0.057 0.000 0.933 327 G HN 0.697 nan 8.290 nan 0.000 0.503 328 S N -1.072 114.666 115.700 0.062 0.000 2.482 328 S HA 0.731 5.201 4.470 0.000 0.000 0.303 328 S C 0.202 174.793 174.600 -0.014 0.000 1.091 328 S CA -0.404 57.841 58.200 0.075 0.000 1.057 328 S CB 1.147 64.464 63.200 0.195 0.000 1.031 328 S HN 1.032 nan 8.310 nan 0.000 0.485 329 T N 1.257 115.850 114.554 0.064 0.000 2.950 329 T HA 0.647 4.997 4.350 0.000 0.000 0.288 329 T C -0.454 174.320 174.700 0.124 0.000 1.035 329 T CA -0.864 61.282 62.100 0.077 0.000 1.028 329 T CB 1.203 70.165 68.868 0.157 0.000 1.109 329 T HN 0.655 nan 8.240 nan 0.000 0.514 330 D N 0.081 120.526 120.400 0.075 0.000 2.511 330 D HA 0.121 4.761 4.640 0.000 0.000 0.276 330 D C 1.461 177.807 176.300 0.077 0.000 1.220 330 D CA -0.696 53.349 54.000 0.075 0.000 1.077 330 D CB 0.378 41.136 40.800 -0.071 0.000 1.126 330 D HN 0.535 nan 8.370 nan 0.000 0.583 331 Q N -0.305 119.341 119.800 -0.256 0.000 2.436 331 Q HA -0.107 4.233 4.340 0.000 0.000 0.209 331 Q C 0.545 176.443 176.000 -0.171 0.000 0.965 331 Q CA 1.153 56.653 55.803 -0.504 0.000 0.910 331 Q CB -0.310 27.680 28.738 -1.246 0.000 0.980 331 Q HN 0.551 nan 8.270 nan 0.000 0.491 332 K N 0.476 120.809 120.400 -0.112 0.000 2.410 332 K HA 0.207 4.527 4.320 0.000 0.000 0.200 332 K C -0.053 176.537 176.600 -0.017 0.000 1.023 332 K CA 0.323 56.575 56.287 -0.059 0.000 1.149 332 K CB 0.451 32.907 32.500 -0.073 0.000 0.859 332 K HN 0.079 nan 8.250 nan 0.000 0.514 333 S N 0.757 116.472 115.700 0.025 0.000 3.228 333 S HA -0.113 4.357 4.470 0.000 0.000 0.282 333 S C -0.085 174.551 174.600 0.061 0.000 1.286 333 S CA 0.587 58.814 58.200 0.045 0.000 1.066 333 S CB -1.076 62.126 63.200 0.003 0.000 1.277 333 S HN 0.458 nan 8.310 nan 0.000 0.661 334 N N 0.798 119.533 118.700 0.059 0.000 2.493 334 N HA 0.482 5.222 4.740 0.000 0.000 0.275 334 N C -0.143 175.435 175.510 0.113 0.000 1.186 334 N CA -0.628 52.493 53.050 0.118 0.000 0.978 334 N CB 0.434 38.930 38.487 0.015 0.000 1.184 334 N HN 0.281 nan 8.380 nan 0.000 0.487 335 L N 1.145 122.408 121.223 0.067 0.000 2.499 335 L HA 0.026 4.366 4.340 0.000 0.000 0.273 335 L C 0.223 176.948 176.870 -0.242 0.000 1.195 335 L CA 0.465 55.180 54.840 -0.208 0.000 0.882 335 L CB -0.006 41.738 42.059 -0.525 0.000 1.133 335 L HN 0.425 nan 8.230 nan 0.000 0.483 336 S N 3.839 119.340 115.700 -0.332 0.000 2.563 336 S HA 0.001 4.471 4.470 0.000 0.000 0.284 336 S C 1.216 175.493 174.600 -0.538 0.000 1.331 336 S CA -0.037 57.815 58.200 -0.580 0.000 1.047 336 S CB 0.571 63.046 63.200 -1.208 0.000 0.859 336 S HN 0.771 nan 8.310 nan 0.000 0.514 337 E N 2.821 122.786 120.200 -0.391 0.000 2.268 337 E HA -0.199 4.151 4.350 0.000 0.000 0.195 337 E C 1.244 177.818 176.600 -0.043 0.000 0.995 337 E CA 1.208 57.513 56.400 -0.158 0.000 0.836 337 E CB -0.411 29.267 29.700 -0.036 0.000 0.763 337 E HN 0.854 nan 8.360 nan 0.000 0.491 338 F N 0.607 120.622 119.950 0.108 0.000 2.754 338 F HA 0.363 4.890 4.527 -0.000 0.000 0.297 338 F C 1.166 177.052 175.800 0.143 0.000 1.122 338 F CA -0.459 57.621 58.000 0.134 0.000 1.400 338 F CB -0.064 39.042 39.000 0.176 0.000 1.117 338 F HN -0.201 nan 8.300 nan 0.000 0.587 339 S N 1.931 117.613 115.700 -0.029 0.000 2.510 339 S HA 0.147 4.617 4.470 0.000 0.000 0.279 339 S C 0.193 174.951 174.600 0.264 0.000 1.284 339 S CA -0.666 57.623 58.200 0.148 0.000 1.059 339 S CB -0.191 62.993 63.200 -0.027 0.000 0.901 339 S HN 0.278 nan 8.310 nan 0.000 0.491 340 N N 2.901 121.776 118.700 0.291 0.000 2.371 340 N HA 0.526 5.266 4.740 0.000 0.000 0.243 340 N C -0.336 175.391 175.510 0.361 0.000 1.287 340 N CA 0.138 53.322 53.050 0.224 0.000 0.911 340 N CB 0.172 38.751 38.487 0.152 0.000 1.142 340 N HN 0.645 nan 8.380 nan 0.000 0.451 341 F N -3.388 116.571 119.950 0.015 0.000 2.877 341 F HA 0.799 5.326 4.527 0.000 0.000 0.319 341 F C -0.113 175.655 175.800 -0.052 0.000 1.174 341 F CA -0.879 57.161 58.000 0.067 0.000 0.903 341 F CB 1.023 39.994 39.000 -0.048 0.000 1.357 341 F HN 0.625 nan 8.300 nan 0.000 0.472 342 G N 0.947 109.884 108.800 0.228 0.000 2.350 342 G HA2 0.398 4.358 3.960 0.000 0.000 0.305 342 G HA3 0.398 4.358 3.960 0.000 0.000 0.305 342 G C -1.776 173.251 174.900 0.212 0.000 1.479 342 G CA -1.236 43.911 45.100 0.079 0.000 0.949 342 G HN 0.666 nan 8.290 nan 0.000 0.651 343 M N 1.507 121.209 119.600 0.170 0.000 2.249 343 M HA 0.160 4.640 4.480 0.000 0.000 0.340 343 M C 0.936 177.347 176.300 0.186 0.000 1.166 343 M CA 0.321 55.737 55.300 0.193 0.000 1.115 343 M CB -0.168 32.504 32.600 0.120 0.000 1.606 343 M HN 0.777 nan 8.290 nan 0.000 0.448 344 N N 1.361 120.188 118.700 0.212 0.000 2.725 344 N HA -0.274 4.466 4.740 0.000 0.000 0.249 344 N C -0.398 175.256 175.510 0.241 0.000 1.103 344 N CA 1.266 54.428 53.050 0.186 0.000 0.707 344 N CB -1.599 36.960 38.487 0.121 0.000 1.043 344 N HN 0.860 nan 8.380 nan 0.000 0.553 345 Y N -0.514 119.842 120.300 0.093 0.000 3.261 345 Y HA 0.172 4.722 4.550 -0.000 0.000 0.157 345 Y C 0.307 176.233 175.900 0.044 0.000 0.889 345 Y CA 0.625 58.760 58.100 0.058 0.000 1.869 345 Y CB -0.024 38.455 38.460 0.032 0.000 1.379 345 Y HN -0.056 nan 8.280 nan 0.000 0.306 346 T N 3.787 118.393 114.554 0.087 0.000 2.867 346 T HA 0.048 4.398 4.350 0.000 0.000 0.297 346 T C 0.005 174.588 174.700 -0.194 0.000 0.989 346 T CA 0.624 62.666 62.100 -0.097 0.000 1.159 346 T CB 0.443 69.311 68.868 -0.000 0.000 0.928 346 T HN 0.384 nan 8.240 nan 0.000 0.538 347 D N 1.704 121.993 120.400 -0.186 0.000 2.379 347 D HA 0.295 4.935 4.640 0.000 0.000 0.218 347 D C 0.659 176.807 176.300 -0.254 0.000 1.006 347 D CA 0.370 54.227 54.000 -0.239 0.000 0.893 347 D CB 0.917 41.675 40.800 -0.071 0.000 1.019 347 D HN 0.461 nan 8.370 nan 0.000 0.503 348 I N -0.761 119.741 120.570 -0.112 0.000 3.099 348 I HA 0.480 4.650 4.170 0.000 0.000 0.308 348 I C -2.102 174.022 176.117 0.012 0.000 1.405 348 I CA -0.758 60.530 61.300 -0.021 0.000 0.953 348 I CB 2.079 40.144 38.000 0.108 0.000 1.324 348 I HN -0.132 nan 8.210 nan 0.000 0.495 349 A N 3.237 126.093 122.820 0.060 0.000 2.515 349 A HA 1.026 5.346 4.320 0.000 0.000 0.296 349 A C -1.477 176.164 177.584 0.096 0.000 1.094 349 A CA -0.011 52.075 52.037 0.081 0.000 0.718 349 A CB 1.826 20.899 19.000 0.123 0.000 1.307 349 A HN 1.309 nan 8.150 nan 0.000 0.408 350 A N 0.782 123.658 122.820 0.093 0.000 2.587 350 A HA 0.894 5.214 4.320 0.000 0.000 0.293 350 A C -3.227 174.416 177.584 0.099 0.000 1.087 350 A CA -1.663 50.426 52.037 0.087 0.000 0.692 350 A CB 1.241 20.280 19.000 0.066 0.000 1.291 350 A HN 0.473 nan 8.150 nan 0.000 0.407 351 P HA 0.278 nan 4.420 nan 0.000 0.266 351 P C 0.649 178.003 177.300 0.090 0.000 1.215 351 P CA 0.699 63.875 63.100 0.127 0.000 0.763 351 P CB 0.841 32.589 31.700 0.081 0.000 0.806 352 G N 2.047 110.964 108.800 0.195 0.000 3.342 352 G HA2 0.503 4.463 3.960 0.000 0.000 0.252 352 G HA3 0.503 4.463 3.960 0.000 0.000 0.252 352 G C 0.469 175.595 174.900 0.377 0.000 1.011 352 G CA 0.280 45.527 45.100 0.245 0.000 0.869 352 G HN 0.861 nan 8.290 nan 0.000 0.514 353 G N -0.787 108.270 108.800 0.429 0.000 2.526 353 G HA2 0.367 4.327 3.960 0.000 0.000 0.250 353 G HA3 0.367 4.327 3.960 0.000 0.000 0.250 353 G C -0.460 174.611 174.900 0.285 0.000 1.289 353 G CA 0.241 45.602 45.100 0.436 0.000 0.947 353 G HN 1.495 nan 8.290 nan 0.000 0.517 354 S N -2.358 113.417 115.700 0.125 0.000 2.611 354 S HA 0.699 5.169 4.470 0.000 0.000 0.270 354 S C -1.145 173.324 174.600 -0.218 0.000 1.131 354 S CA 0.133 58.357 58.200 0.040 0.000 0.826 354 S CB 0.878 64.054 63.200 -0.040 0.000 1.095 354 S HN 1.330 nan 8.310 nan 0.000 0.461 355 F N 1.637 121.733 119.950 0.244 0.000 2.735 355 F HA 0.463 4.990 4.527 0.000 0.000 0.308 355 F C 1.809 177.608 175.800 -0.002 0.000 1.112 355 F CA 0.204 58.276 58.000 0.120 0.000 1.235 355 F CB 0.194 39.205 39.000 0.018 0.000 1.027 355 F HN 0.684 nan 8.300 nan 0.000 0.528 356 A N -0.377 122.483 122.820 0.067 0.000 1.908 356 A HA -0.224 4.096 4.320 0.000 0.000 0.218 356 A C 1.770 179.314 177.584 -0.067 0.000 1.181 356 A CA 1.878 53.875 52.037 -0.067 0.000 0.627 356 A CB -0.933 17.950 19.000 -0.195 0.000 0.818 356 A HN 0.391 nan 8.150 nan 0.000 0.445 357 Y N -0.846 119.484 120.300 0.050 0.000 2.242 357 Y HA -0.115 4.435 4.550 0.000 0.000 0.291 357 Y C 2.218 178.136 175.900 0.029 0.000 1.137 357 Y CA 0.945 59.079 58.100 0.057 0.000 1.181 357 Y CB -0.769 37.869 38.460 0.297 0.000 0.989 357 Y HN 0.338 nan 8.280 nan 0.000 0.527 358 L N 0.733 121.977 121.223 0.035 0.000 2.012 358 L HA -0.234 4.106 4.340 0.000 0.000 0.210 358 L C 1.744 178.494 176.870 -0.201 0.000 1.073 358 L CA 1.932 56.506 54.840 -0.442 0.000 0.748 358 L CB -0.960 40.425 42.059 -1.123 0.000 0.891 358 L HN 0.131 nan 8.230 nan 0.000 0.431 359 N N -0.620 117.993 118.700 -0.145 0.000 2.309 359 N HA -0.193 4.547 4.740 0.000 0.000 0.182 359 N C 1.768 177.184 175.510 -0.156 0.000 1.018 359 N CA 1.302 54.274 53.050 -0.131 0.000 0.876 359 N CB -0.198 38.232 38.487 -0.096 0.000 0.972 359 N HN 0.636 nan 8.380 nan 0.000 0.434 360 Q N -0.634 119.030 119.800 -0.227 0.000 2.062 360 Q HA 0.029 4.369 4.340 0.000 0.000 0.196 360 Q C 0.595 176.341 176.000 -0.423 0.000 0.967 360 Q CA 1.064 56.608 55.803 -0.432 0.000 0.832 360 Q CB 0.103 28.383 28.738 -0.764 0.000 0.899 360 Q HN 0.205 nan 8.270 nan 0.000 0.442 361 F N -0.249 119.657 119.950 -0.073 0.000 2.695 361 F HA 0.384 4.911 4.527 0.000 0.000 0.303 361 F C 0.829 176.618 175.800 -0.019 0.000 1.091 361 F CA 0.589 58.542 58.000 -0.078 0.000 1.300 361 F CB 0.801 39.675 39.000 -0.210 0.000 1.071 361 F HN 0.192 nan 8.300 nan 0.000 0.578 362 G N 0.323 109.195 108.800 0.121 0.000 2.733 362 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 362 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 362 G C 0.475 175.465 174.900 0.149 0.000 1.373 362 G CA -0.411 44.742 45.100 0.088 0.000 0.838 362 G HN 0.062 nan 8.290 nan 0.000 0.588 363 V N 0.548 120.531 119.914 0.114 0.000 2.427 363 V HA -0.082 4.038 4.120 0.000 0.000 0.248 363 V C 2.479 178.733 176.094 0.267 0.000 1.051 363 V CA 3.220 65.651 62.300 0.218 0.000 1.048 363 V CB -0.482 31.427 31.823 0.144 0.000 0.666 363 V HN 0.991 nan 8.190 nan 0.000 0.456 364 D N -0.001 120.500 120.400 0.168 0.000 2.092 364 D HA -0.268 4.372 4.640 0.000 0.000 0.193 364 D C 2.222 178.605 176.300 0.138 0.000 0.994 364 D CA 2.146 56.223 54.000 0.128 0.000 0.828 364 D CB -0.277 40.573 40.800 0.083 0.000 0.963 364 D HN 0.462 nan 8.370 nan 0.000 0.450 365 K N -1.170 119.329 120.400 0.166 0.000 2.057 365 K HA -0.144 4.176 4.320 0.000 0.000 0.207 365 K C 2.122 178.894 176.600 0.286 0.000 1.049 365 K CA 1.119 57.509 56.287 0.172 0.000 0.931 365 K CB -0.421 32.166 32.500 0.146 0.000 0.714 365 K HN 0.260 nan 8.250 nan 0.000 0.440 366 W N 1.149 122.534 121.300 0.143 0.000 2.335 366 W HA -0.227 4.433 4.660 0.000 0.000 0.311 366 W C 1.724 178.262 176.519 0.031 0.000 1.213 366 W CA 1.683 59.123 57.345 0.160 0.000 1.274 366 W CB -0.067 29.485 29.460 0.153 0.000 1.148 366 W HN 0.040 nan 8.180 nan 0.000 0.498 367 M N -0.182 119.469 119.600 0.085 0.000 2.193 367 M HA -0.097 4.383 4.480 0.000 0.000 0.265 367 M C 1.101 177.277 176.300 -0.206 0.000 1.071 367 M CA 1.395 56.608 55.300 -0.145 0.000 1.140 367 M CB -1.109 31.516 32.600 0.041 0.000 1.369 367 M HN 0.012 nan 8.290 nan 0.000 0.423 368 N N 0.183 118.823 118.700 -0.101 0.000 2.236 368 N HA 0.057 4.797 4.740 0.000 0.000 0.196 368 N C 0.034 175.451 175.510 -0.156 0.000 1.114 368 N CA 0.355 53.338 53.050 -0.112 0.000 0.859 368 N CB 0.501 38.963 38.487 -0.043 0.000 0.982 368 N HN 0.468 nan 8.380 nan 0.000 0.493 369 E N -0.327 119.752 120.200 -0.202 0.000 2.869 369 E HA 0.273 4.623 4.350 0.000 0.000 0.207 369 E C 0.378 176.641 176.600 -0.562 0.000 0.986 369 E CA -0.299 55.915 56.400 -0.309 0.000 1.131 369 E CB 0.587 30.141 29.700 -0.244 0.000 1.098 369 E HN 0.214 nan 8.360 nan 0.000 0.459 370 G N 0.759 109.245 108.800 -0.523 0.000 2.212 370 G HA2 -0.396 3.564 3.960 0.000 0.000 0.266 370 G HA3 -0.396 3.564 3.960 0.000 0.000 0.266 370 G C 0.674 175.211 174.900 -0.605 0.000 0.978 370 G CA 0.666 45.416 45.100 -0.584 0.000 0.632 370 G HN 0.379 nan 8.290 nan 0.000 0.537 371 Y N -0.271 119.762 120.300 -0.446 0.000 2.224 371 Y HA 0.046 4.596 4.550 0.000 0.000 0.289 371 Y C 3.029 178.721 175.900 -0.347 0.000 1.146 371 Y CA 1.985 59.844 58.100 -0.402 0.000 1.182 371 Y CB -0.473 37.828 38.460 -0.266 0.000 0.983 371 Y HN 0.418 nan 8.280 nan 0.000 0.524 372 M N -0.545 118.636 119.600 -0.698 0.000 2.117 372 M HA -0.258 4.222 4.480 0.000 0.000 0.262 372 M C 1.672 177.683 176.300 -0.481 0.000 1.065 372 M CA 2.030 56.736 55.300 -0.991 0.000 1.114 372 M CB -0.360 31.204 32.600 -1.728 0.000 1.361 372 M HN 0.418 nan 8.290 nan 0.000 0.408 373 H N -0.317 118.437 119.070 -0.527 0.000 2.457 373 H HA -0.087 4.469 4.556 -0.000 0.000 0.294 373 H C 1.739 177.076 175.328 0.015 0.000 1.064 373 H CA 1.137 56.967 56.048 -0.362 0.000 1.330 373 H CB 0.046 29.640 29.762 -0.281 0.000 1.395 373 H HN 0.443 nan 8.280 nan 0.000 0.541 374 K N 0.481 120.888 120.400 0.012 0.000 2.228 374 K HA -0.089 4.231 4.320 0.000 0.000 0.202 374 K C 1.627 178.044 176.600 -0.305 0.000 1.051 374 K CA 1.362 57.572 56.287 -0.129 0.000 0.960 374 K CB 0.274 32.742 32.500 -0.054 0.000 0.743 374 K HN 0.584 nan 8.250 nan 0.000 0.458 375 E N -0.481 119.764 120.200 0.075 0.000 2.562 375 E HA 0.111 4.461 4.350 0.000 0.000 0.214 375 E C -0.119 176.722 176.600 0.402 0.000 0.979 375 E CA -0.303 56.164 56.400 0.112 0.000 1.002 375 E CB 0.370 30.192 29.700 0.204 0.000 1.048 375 E HN -0.021 nan 8.360 nan 0.000 0.488 376 N N 0.765 119.776 118.700 0.518 0.000 2.432 376 N HA 0.379 5.119 4.740 0.000 0.000 0.292 376 N C -0.914 174.965 175.510 0.614 0.000 1.193 376 N CA -0.674 52.674 53.050 0.497 0.000 0.878 376 N CB 1.228 39.955 38.487 0.399 0.000 1.252 376 N HN 0.017 nan 8.380 nan 0.000 0.520 377 I N 1.633 122.395 120.570 0.321 0.000 2.336 377 I HA 0.248 4.418 4.170 0.000 0.000 0.292 377 I C -0.129 175.947 176.117 -0.069 0.000 0.991 377 I CA -0.748 60.565 61.300 0.021 0.000 1.227 377 I CB 0.603 38.558 38.000 -0.075 0.000 1.366 377 I HN 0.324 nan 8.210 nan 0.000 0.466 378 L N 6.902 127.947 121.223 -0.298 0.000 2.281 378 L HA 0.502 4.842 4.340 0.000 0.000 0.285 378 L C 0.142 176.827 176.870 -0.309 0.000 1.074 378 L CA 0.935 55.427 54.840 -0.581 0.000 0.817 378 L CB 0.921 42.563 42.059 -0.694 0.000 1.168 378 L HN 0.797 nan 8.230 nan 0.000 0.434 379 T N 1.924 116.356 114.554 -0.204 0.000 2.778 379 T HA 0.555 4.905 4.350 0.000 0.000 0.293 379 T C -0.674 174.036 174.700 0.016 0.000 1.144 379 T CA 0.017 62.058 62.100 -0.099 0.000 1.010 379 T CB 1.123 69.915 68.868 -0.126 0.000 1.325 379 T HN 0.749 nan 8.240 nan 0.000 0.515 380 T N 1.061 115.580 114.554 -0.059 0.000 2.901 380 T HA 0.683 5.033 4.350 0.000 0.000 0.301 380 T C 0.122 174.720 174.700 -0.170 0.000 1.012 380 T CA -0.554 61.426 62.100 -0.200 0.000 1.135 380 T CB 0.699 69.223 68.868 -0.573 0.000 0.936 380 T HN 0.847 nan 8.240 nan 0.000 0.539 381 A N 2.775 125.525 122.820 -0.116 0.000 2.354 381 A HA 0.600 4.920 4.320 0.000 0.000 0.321 381 A C 1.091 178.676 177.584 0.002 0.000 1.125 381 A CA -1.044 50.962 52.037 -0.053 0.000 0.799 381 A CB 0.903 19.883 19.000 -0.034 0.000 1.293 381 A HN 0.873 nan 8.150 nan 0.000 0.452 382 N N 0.558 119.255 118.700 -0.005 0.000 2.515 382 N HA -0.115 4.625 4.740 0.000 0.000 0.191 382 N C 0.142 175.645 175.510 -0.011 0.000 1.182 382 N CA 0.847 53.902 53.050 0.009 0.000 0.879 382 N CB -0.335 38.152 38.487 -0.000 0.000 0.984 382 N HN 0.610 nan 8.380 nan 0.000 0.453 383 N N -0.714 117.966 118.700 -0.032 0.000 2.322 383 N HA 0.145 4.885 4.740 0.000 0.000 0.194 383 N C 1.120 176.552 175.510 -0.129 0.000 1.126 383 N CA 0.418 53.431 53.050 -0.062 0.000 0.845 383 N CB -0.228 38.229 38.487 -0.049 0.000 0.976 383 N HN 0.268 nan 8.380 nan 0.000 0.475 384 G N -0.430 108.265 108.800 -0.176 0.000 2.175 384 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 384 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 384 G C 0.512 175.003 174.900 -0.680 0.000 0.982 384 G CA 0.431 45.247 45.100 -0.474 0.000 0.641 384 G HN 0.505 nan 8.290 nan 0.000 0.527 385 R N -1.605 118.641 120.500 -0.425 0.000 2.769 385 R HA 0.737 5.077 4.340 0.000 0.000 0.117 385 R C -0.373 175.401 176.300 -0.877 0.000 1.152 385 R CA -0.510 55.215 56.100 -0.624 0.000 0.887 385 R CB 0.459 30.622 30.300 -0.228 0.000 1.099 385 R HN 0.212 nan 8.270 nan 0.000 0.398 386 Y N -0.535 119.788 120.300 0.038 0.000 2.609 386 Y HA 0.657 5.207 4.550 0.000 0.000 0.342 386 Y C -0.531 175.339 175.900 -0.050 0.000 1.058 386 Y CA -0.909 57.173 58.100 -0.030 0.000 1.055 386 Y CB 1.886 40.288 38.460 -0.097 0.000 1.292 386 Y HN 0.297 nan 8.280 nan 0.000 0.476 387 I N 0.191 120.790 120.570 0.049 0.000 2.918 387 I HA 0.423 4.593 4.170 0.000 0.000 0.301 387 I C -1.999 174.080 176.117 -0.063 0.000 1.312 387 I CA -0.905 60.418 61.300 0.038 0.000 1.007 387 I CB 2.155 40.191 38.000 0.060 0.000 1.281 387 I HN 0.585 nan 8.210 nan 0.000 0.440 388 Y N 5.399 125.762 120.300 0.104 0.000 2.335 388 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 388 Y C 0.099 176.092 175.900 0.155 0.000 0.987 388 Y CA -0.156 58.013 58.100 0.115 0.000 1.140 388 Y CB 1.226 39.761 38.460 0.126 0.000 1.173 388 Y HN 0.412 nan 8.280 nan 0.000 0.486 389 Q N 1.629 121.592 119.800 0.272 0.000 2.687 389 Q HA 0.889 5.229 4.340 0.000 0.000 0.305 389 Q C -1.422 174.699 176.000 0.202 0.000 1.006 389 Q CA -1.252 54.700 55.803 0.247 0.000 0.763 389 Q CB 2.676 31.508 28.738 0.156 0.000 1.506 389 Q HN 0.654 nan 8.270 nan 0.000 0.459 390 A N -0.712 122.206 122.820 0.163 0.000 2.574 390 A HA 0.942 5.262 4.320 0.000 0.000 0.297 390 A C -0.719 176.831 177.584 -0.057 0.000 1.062 390 A CA 0.091 52.167 52.037 0.065 0.000 0.686 390 A CB 2.102 21.016 19.000 -0.143 0.000 1.285 390 A HN 0.883 nan 8.150 nan 0.000 0.403 391 G N -0.796 108.003 108.800 -0.001 0.000 2.350 391 G HA2 0.503 4.463 3.960 0.000 0.000 0.304 391 G HA3 0.503 4.463 3.960 0.000 0.000 0.304 391 G C 0.391 175.433 174.900 0.237 0.000 1.421 391 G CA 0.795 45.834 45.100 -0.101 0.000 0.934 391 G HN 1.821 nan 8.290 nan 0.000 0.632 392 T N -1.841 112.894 114.554 0.302 0.000 2.962 392 T HA -0.085 4.265 4.350 0.000 0.000 0.270 392 T C 2.619 177.416 174.700 0.162 0.000 1.088 392 T CA 2.478 64.732 62.100 0.257 0.000 1.127 392 T CB -0.354 68.661 68.868 0.244 0.000 0.883 392 T HN 1.724 nan 8.240 nan 0.000 0.493 393 S N 1.440 117.233 115.700 0.155 0.000 2.469 393 S HA 0.083 4.553 4.470 0.000 0.000 0.238 393 S C 1.846 176.492 174.600 0.078 0.000 0.998 393 S CA 0.534 58.830 58.200 0.160 0.000 0.957 393 S CB -0.765 62.643 63.200 0.347 0.000 0.764 393 S HN 0.607 nan 8.310 nan 0.000 0.514 394 L N 0.010 121.276 121.223 0.071 0.000 2.513 394 L HA 0.373 4.713 4.340 0.000 0.000 0.222 394 L C 2.798 179.681 176.870 0.021 0.000 1.096 394 L CA 0.602 55.450 54.840 0.013 0.000 0.857 394 L CB -0.440 41.623 42.059 0.006 0.000 1.026 394 L HN 0.425 nan 8.230 nan 0.000 0.469 395 A N 0.081 122.942 122.820 0.069 0.000 1.903 395 A HA -0.083 4.237 4.320 0.000 0.000 0.213 395 A C 2.303 179.918 177.584 0.051 0.000 1.185 395 A CA 1.642 53.719 52.037 0.066 0.000 0.628 395 A CB -0.642 18.422 19.000 0.106 0.000 0.830 395 A HN 0.253 nan 8.150 nan 0.000 0.446 396 T N 1.264 115.853 114.554 0.059 0.000 2.699 396 T HA -0.102 4.248 4.350 0.000 0.000 0.268 396 T C -0.374 174.346 174.700 0.034 0.000 1.036 396 T CA 1.842 63.972 62.100 0.050 0.000 1.147 396 T CB -1.157 67.746 68.868 0.058 0.000 0.862 396 T HN 0.467 nan 8.240 nan 0.000 0.446 397 P HA -0.027 nan 4.420 nan 0.000 0.220 397 P C 1.154 178.455 177.300 0.001 0.000 1.148 397 P CA 1.140 64.238 63.100 -0.003 0.000 0.803 397 P CB -0.057 31.617 31.700 -0.044 0.000 0.782 398 K N -0.261 120.141 120.400 0.004 0.000 2.057 398 K HA -0.055 4.265 4.320 0.000 0.000 0.207 398 K C 2.075 178.691 176.600 0.027 0.000 1.049 398 K CA 1.151 57.446 56.287 0.012 0.000 0.931 398 K CB -0.673 31.833 32.500 0.010 0.000 0.714 398 K HN 0.020 nan 8.250 nan 0.000 0.440 399 V N 1.074 121.010 119.914 0.036 0.000 2.379 399 V HA -0.206 3.914 4.120 0.000 0.000 0.245 399 V C 2.136 178.251 176.094 0.037 0.000 1.044 399 V CA 1.720 64.047 62.300 0.046 0.000 1.036 399 V CB -0.264 31.597 31.823 0.063 0.000 0.664 399 V HN 0.245 nan 8.190 nan 0.000 0.453 400 S N 0.832 116.552 115.700 0.033 0.000 2.359 400 S HA -0.156 4.314 4.470 0.000 0.000 0.224 400 S C 2.118 176.736 174.600 0.030 0.000 1.035 400 S CA 1.509 59.728 58.200 0.033 0.000 1.018 400 S CB -0.826 62.396 63.200 0.037 0.000 0.876 400 S HN 0.684 nan 8.310 nan 0.000 0.448 401 G N 1.395 110.211 108.800 0.026 0.000 2.440 401 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 401 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 401 G C 1.572 176.485 174.900 0.022 0.000 1.154 401 G CA 0.990 46.106 45.100 0.028 0.000 0.767 401 G HN 0.588 nan 8.290 nan 0.000 0.552 402 A N 0.556 123.388 122.820 0.020 0.000 1.902 402 A HA 0.074 4.394 4.320 0.000 0.000 0.217 402 A C 2.448 180.041 177.584 0.015 0.000 1.181 402 A CA 1.355 53.401 52.037 0.016 0.000 0.623 402 A CB -0.431 18.585 19.000 0.026 0.000 0.818 402 A HN 0.359 nan 8.150 nan 0.000 0.443 403 L N -0.772 120.460 121.223 0.015 0.000 2.083 403 L HA -0.210 4.130 4.340 0.000 0.000 0.209 403 L C 3.091 179.967 176.870 0.010 0.000 1.083 403 L CA 1.040 55.884 54.840 0.007 0.000 0.752 403 L CB -0.516 41.541 42.059 -0.002 0.000 0.899 403 L HN 0.444 nan 8.230 nan 0.000 0.433 404 A N 0.108 122.937 122.820 0.015 0.000 1.902 404 A HA -0.174 4.146 4.320 0.000 0.000 0.217 404 A C 2.249 179.832 177.584 -0.002 0.000 1.181 404 A CA 1.480 53.526 52.037 0.016 0.000 0.623 404 A CB -0.690 18.329 19.000 0.031 0.000 0.818 404 A HN 0.364 nan 8.150 nan 0.000 0.443 405 L N -0.764 120.454 121.223 -0.008 0.000 2.046 405 L HA -0.172 4.168 4.340 0.000 0.000 0.208 405 L C 2.512 179.346 176.870 -0.061 0.000 1.077 405 L CA 1.236 56.052 54.840 -0.041 0.000 0.747 405 L CB -0.553 41.479 42.059 -0.045 0.000 0.896 405 L HN 0.376 nan 8.230 nan 0.000 0.432 406 I N -0.057 120.512 120.570 -0.002 0.000 2.179 406 I HA -0.320 3.850 4.170 0.000 0.000 0.242 406 I C 2.464 178.618 176.117 0.062 0.000 1.088 406 I CA 1.510 62.857 61.300 0.079 0.000 1.357 406 I CB -0.199 37.865 38.000 0.106 0.000 1.051 406 I HN 0.148 nan 8.210 nan 0.000 0.409 407 I N 0.685 121.268 120.570 0.022 0.000 2.151 407 I HA -0.344 3.826 4.170 0.000 0.000 0.243 407 I C 2.096 178.181 176.117 -0.054 0.000 1.080 407 I CA 1.513 62.819 61.300 0.011 0.000 1.339 407 I CB -0.525 37.481 38.000 0.010 0.000 1.039 407 I HN 0.277 nan 8.210 nan 0.000 0.409 408 D N 0.607 120.954 120.400 -0.089 0.000 2.097 408 D HA -0.184 4.456 4.640 0.000 0.000 0.197 408 D C 2.070 178.146 176.300 -0.373 0.000 0.984 408 D CA 1.140 55.049 54.000 -0.152 0.000 0.826 408 D CB -0.216 40.537 40.800 -0.078 0.000 0.973 408 D HN 0.113 nan 8.370 nan 0.000 0.460 409 K N 0.167 120.331 120.400 -0.393 0.000 2.063 409 K HA -0.136 4.184 4.320 0.000 0.000 0.208 409 K C 1.347 177.430 176.600 -0.862 0.000 1.048 409 K CA 1.273 57.168 56.287 -0.652 0.000 0.928 409 K CB -0.379 31.635 32.500 -0.811 0.000 0.713 409 K HN 0.265 nan 8.250 nan 0.000 0.442 410 Y N -0.494 119.615 120.300 -0.318 0.000 2.507 410 Y HA 0.216 4.766 4.550 -0.000 0.000 0.254 410 Y C -0.412 175.426 175.900 -0.104 0.000 1.171 410 Y CA -0.265 57.720 58.100 -0.192 0.000 1.238 410 Y CB 0.231 38.640 38.460 -0.085 0.000 1.148 410 Y HN 0.131 nan 8.280 nan 0.000 0.525 411 H N -0.275 118.842 119.070 0.079 0.000 2.748 411 H HA -0.159 4.397 4.556 -0.000 0.000 0.322 411 H C 0.074 175.443 175.328 0.068 0.000 1.208 411 H CA 0.724 56.802 56.048 0.049 0.000 1.151 411 H CB -1.724 28.056 29.762 0.031 0.000 1.505 411 H HN 0.463 nan 8.280 nan 0.000 0.429 412 L N 0.359 121.656 121.223 0.122 0.000 2.848 412 L HA 0.070 4.410 4.340 0.000 0.000 0.240 412 L C 1.598 178.511 176.870 0.072 0.000 1.232 412 L CA -0.080 54.828 54.840 0.113 0.000 1.031 412 L CB 0.239 42.355 42.059 0.096 0.000 1.338 412 L HN 0.094 nan 8.230 nan 0.000 0.509 413 E N 0.844 121.076 120.200 0.052 0.000 2.085 413 E HA -0.205 4.145 4.350 0.000 0.000 0.194 413 E C 1.762 178.337 176.600 -0.042 0.000 0.994 413 E CA 1.320 57.726 56.400 0.010 0.000 0.801 413 E CB -0.001 29.705 29.700 0.010 0.000 0.743 413 E HN 0.338 nan 8.360 nan 0.000 0.453 414 K N -0.426 119.927 120.400 -0.079 0.000 2.366 414 K HA -0.002 4.318 4.320 0.000 0.000 0.198 414 K C 0.061 176.350 176.600 -0.518 0.000 1.044 414 K CA 0.638 56.763 56.287 -0.269 0.000 0.973 414 K CB 0.236 32.562 32.500 -0.290 0.000 0.767 414 K HN 0.221 nan 8.250 nan 0.000 0.475 415 H N -0.128 118.942 119.070 0.000 0.000 2.490 415 H HA 0.117 4.673 4.556 -0.000 0.000 0.230 415 H C -2.150 173.171 175.328 -0.013 0.000 1.417 415 H CA -1.627 54.416 56.048 -0.008 0.000 1.449 415 H CB 1.105 30.863 29.762 -0.006 0.000 1.649 415 H HN -0.004 nan 8.280 nan 0.000 0.519 416 P HA -0.178 nan 4.420 nan 0.000 0.221 416 P C 1.271 178.574 177.300 0.004 0.000 1.145 416 P CA 1.144 64.256 63.100 0.019 0.000 0.795 416 P CB 0.600 32.298 31.700 -0.004 0.000 0.775 417 D N 0.599 121.012 120.400 0.021 0.000 2.178 417 D HA -0.162 4.478 4.640 0.000 0.000 0.201 417 D C 1.805 178.082 176.300 -0.038 0.000 0.980 417 D CA 1.253 55.246 54.000 -0.012 0.000 0.842 417 D CB -0.281 40.527 40.800 0.013 0.000 0.948 417 D HN 0.106 nan 8.370 nan 0.000 0.472 418 K N -0.099 120.296 120.400 -0.009 0.000 2.147 418 K HA -0.031 4.289 4.320 0.000 0.000 0.205 418 K C 2.156 178.718 176.600 -0.063 0.000 1.049 418 K CA 1.009 57.274 56.287 -0.036 0.000 0.936 418 K CB -0.096 32.394 32.500 -0.017 0.000 0.722 418 K HN 0.142 nan 8.250 nan 0.000 0.446 419 A N 1.549 124.341 122.820 -0.047 0.000 1.898 419 A HA -0.118 4.202 4.320 0.000 0.000 0.216 419 A C 2.105 179.606 177.584 -0.137 0.000 1.181 419 A CA 1.146 53.149 52.037 -0.056 0.000 0.620 419 A CB -0.496 18.490 19.000 -0.024 0.000 0.819 419 A HN 0.153 nan 8.150 nan 0.000 0.442 420 I N -0.618 119.828 120.570 -0.206 0.000 2.226 420 I HA -0.197 3.973 4.170 0.000 0.000 0.245 420 I C 2.517 178.311 176.117 -0.538 0.000 1.100 420 I CA 1.180 62.212 61.300 -0.447 0.000 1.374 420 I CB -0.338 37.400 38.000 -0.436 0.000 1.057 420 I HN 0.281 nan 8.210 nan 0.000 0.413 421 E N 0.799 120.836 120.200 -0.272 0.000 2.077 421 E HA -0.212 4.138 4.350 0.000 0.000 0.193 421 E C 2.242 178.793 176.600 -0.082 0.000 0.989 421 E CA 1.127 57.438 56.400 -0.149 0.000 0.800 421 E CB -0.279 29.384 29.700 -0.062 0.000 0.746 421 E HN 0.465 nan 8.360 nan 0.000 0.452 422 L N 0.572 121.747 121.223 -0.080 0.000 2.046 422 L HA -0.180 4.160 4.340 0.000 0.000 0.208 422 L C 2.510 179.388 176.870 0.013 0.000 1.077 422 L CA 0.818 55.646 54.840 -0.020 0.000 0.747 422 L CB -0.177 41.807 42.059 -0.124 0.000 0.896 422 L HN 0.125 nan 8.230 nan 0.000 0.432 423 L N -1.087 120.101 121.223 -0.057 0.000 2.012 423 L HA -0.259 4.081 4.340 0.000 0.000 0.210 423 L C 2.335 179.259 176.870 0.090 0.000 1.073 423 L CA 1.912 56.749 54.840 -0.005 0.000 0.748 423 L CB -0.805 41.208 42.059 -0.077 0.000 0.891 423 L HN 0.216 nan 8.230 nan 0.000 0.431 424 Y N -0.321 119.896 120.300 -0.139 0.000 2.181 424 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 424 Y C 2.654 178.390 175.900 -0.272 0.000 1.146 424 Y CA 1.107 59.006 58.100 -0.335 0.000 1.164 424 Y CB -0.802 37.228 38.460 -0.715 0.000 0.982 424 Y HN 0.369 nan 8.280 nan 0.000 0.515 425 Q N -1.624 118.143 119.800 -0.055 0.000 2.376 425 Q HA 0.017 4.357 4.340 0.000 0.000 0.206 425 Q C 0.919 176.656 176.000 -0.439 0.000 0.921 425 Q CA 0.919 56.587 55.803 -0.224 0.000 0.911 425 Q CB 0.232 28.808 28.738 -0.270 0.000 1.032 425 Q HN 0.650 nan 8.270 nan 0.000 0.510 426 H N -2.096 116.979 119.070 0.008 0.000 3.398 426 H HA 0.314 4.870 4.556 -0.000 0.000 0.260 426 H C 0.651 175.992 175.328 0.021 0.000 1.189 426 H CA 0.480 56.530 56.048 0.003 0.000 1.145 426 H CB 1.101 30.839 29.762 -0.041 0.000 1.599 426 H HN 0.168 nan 8.280 nan 0.000 0.615 427 G N 1.514 110.385 108.800 0.118 0.000 3.774 427 G HA2 0.126 4.086 3.960 0.000 0.000 0.287 427 G HA3 0.126 4.086 3.960 0.000 0.000 0.287 427 G C 0.314 175.272 174.900 0.097 0.000 1.030 427 G CA 0.149 45.311 45.100 0.103 0.000 0.824 427 G HN 0.254 nan 8.290 nan 0.000 0.518 428 T N -3.071 111.537 114.554 0.089 0.000 2.896 428 T HA 0.632 4.982 4.350 0.000 0.000 0.297 428 T C -0.313 174.423 174.700 0.061 0.000 1.108 428 T CA -0.548 61.601 62.100 0.082 0.000 1.004 428 T CB 1.863 70.789 68.868 0.096 0.000 1.159 428 T HN 0.074 nan 8.240 nan 0.000 0.499 429 S N 0.189 115.915 115.700 0.043 0.000 2.549 429 S HA 0.283 4.753 4.470 0.000 0.000 0.279 429 S C 0.373 174.972 174.600 -0.002 0.000 1.321 429 S CA -0.535 57.676 58.200 0.019 0.000 1.054 429 S CB 0.002 63.201 63.200 -0.003 0.000 0.899 429 S HN 0.699 nan 8.310 nan 0.000 0.497 430 K N 3.451 123.849 120.400 -0.003 0.000 2.681 430 K HA 0.248 4.568 4.320 0.000 0.000 0.211 430 K C 0.019 176.597 176.600 -0.036 0.000 1.075 430 K CA -0.254 56.028 56.287 -0.009 0.000 1.141 430 K CB 0.077 32.583 32.500 0.010 0.000 0.896 430 K HN 0.496 nan 8.250 nan 0.000 0.470 431 N N 0.987 119.645 118.700 -0.070 0.000 2.184 431 N HA 0.038 4.778 4.740 0.000 0.000 0.206 431 N C -0.808 174.595 175.510 -0.178 0.000 1.151 431 N CA 0.105 53.099 53.050 -0.093 0.000 0.878 431 N CB 0.537 38.979 38.487 -0.075 0.000 1.014 431 N HN 0.234 nan 8.380 nan 0.000 0.512 432 N N 1.640 120.187 118.700 -0.254 0.000 2.417 432 N HA 0.249 4.989 4.740 0.000 0.000 0.274 432 N C -0.539 174.747 175.510 -0.373 0.000 0.987 432 N CA -0.534 52.184 53.050 -0.553 0.000 0.912 432 N CB 1.352 39.374 38.487 -0.774 0.000 1.177 432 N HN -0.014 nan 8.380 nan 0.000 0.490 433 K N 0.928 121.157 120.400 -0.285 0.000 2.556 433 K HA 0.571 4.891 4.320 0.000 0.000 0.274 433 K C -3.319 173.402 176.600 0.202 0.000 0.966 433 K CA -1.541 54.769 56.287 0.038 0.000 0.865 433 K CB 0.781 33.291 32.500 0.017 0.000 1.444 433 K HN 0.191 nan 8.250 nan 0.000 0.433 434 P HA 0.236 nan 4.420 nan 0.000 0.276 434 P C 0.524 177.959 177.300 0.224 0.000 1.261 434 P CA -0.587 62.616 63.100 0.173 0.000 0.800 434 P CB 0.481 32.255 31.700 0.124 0.000 1.066 435 F N 1.392 121.375 119.950 0.054 0.000 2.202 435 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 435 F C 2.367 178.185 175.800 0.031 0.000 1.082 435 F CA 2.301 60.307 58.000 0.010 0.000 1.313 435 F CB -0.465 38.498 39.000 -0.062 0.000 1.024 435 F HN 0.313 nan 8.300 nan 0.000 0.495 436 S N -0.370 115.489 115.700 0.267 0.000 2.442 436 S HA -0.148 4.322 4.470 0.000 0.000 0.236 436 S C 1.992 176.696 174.600 0.173 0.000 1.007 436 S CA 0.961 59.303 58.200 0.238 0.000 0.965 436 S CB -0.423 62.915 63.200 0.231 0.000 0.773 436 S HN 0.511 nan 8.310 nan 0.000 0.504 437 R N -1.110 119.380 120.500 -0.017 0.000 2.167 437 R HA 0.268 4.608 4.340 0.000 0.000 0.201 437 R C 1.030 177.030 176.300 -0.501 0.000 1.024 437 R CA 0.740 56.644 56.100 -0.327 0.000 1.053 437 R CB -0.001 29.914 30.300 -0.642 0.000 0.987 437 R HN 0.516 nan 8.270 nan 0.000 0.493 438 Y N -0.363 119.845 120.300 -0.154 0.000 2.445 438 Y HA 0.308 4.858 4.550 0.000 0.000 0.247 438 Y C 1.361 177.043 175.900 -0.364 0.000 1.129 438 Y CA 0.218 58.203 58.100 -0.193 0.000 1.251 438 Y CB 0.869 39.239 38.460 -0.150 0.000 1.176 438 Y HN 0.224 nan 8.280 nan 0.000 0.522 439 G N 0.881 109.336 108.800 -0.574 0.000 2.574 439 G HA2 -0.360 3.600 3.960 0.000 0.000 0.286 439 G HA3 -0.360 3.600 3.960 0.000 0.000 0.286 439 G C 0.711 174.919 174.900 -1.153 0.000 1.212 439 G CA 0.553 44.821 45.100 -1.386 0.000 0.979 439 G HN 0.451 nan 8.290 nan 0.000 0.557 440 H N 2.357 121.047 119.070 -0.633 0.000 2.545 440 H HA 0.275 4.831 4.556 -0.000 0.000 0.282 440 H C 1.683 176.954 175.328 -0.095 0.000 1.020 440 H CA 2.184 58.107 56.048 -0.208 0.000 1.243 440 H CB -0.158 29.506 29.762 -0.164 0.000 1.377 440 H HN 1.737 nan 8.280 nan 0.000 0.581 441 G N 0.365 109.158 108.800 -0.011 0.000 2.334 441 G HA2 -0.136 3.824 3.960 0.000 0.000 0.315 441 G HA3 -0.136 3.824 3.960 0.000 0.000 0.315 441 G C -1.219 173.710 174.900 0.049 0.000 1.284 441 G CA -0.704 44.400 45.100 0.006 0.000 0.985 441 G HN 0.196 nan 8.290 nan 0.000 0.504 442 E N -0.362 119.855 120.200 0.028 0.000 2.259 442 E HA 0.448 4.798 4.350 0.000 0.000 0.281 442 E C 0.451 177.093 176.600 0.069 0.000 1.027 442 E CA -0.792 55.646 56.400 0.064 0.000 0.838 442 E CB 0.998 30.725 29.700 0.046 0.000 1.066 442 E HN 0.710 nan 8.360 nan 0.000 0.401 443 L N 4.635 125.907 121.223 0.082 0.000 2.615 443 L HA -0.037 4.303 4.340 0.000 0.000 0.284 443 L C -0.582 176.334 176.870 0.077 0.000 1.237 443 L CA 1.174 56.063 54.840 0.082 0.000 0.905 443 L CB 0.436 42.541 42.059 0.076 0.000 1.149 443 L HN 0.488 nan 8.230 nan 0.000 0.499 444 D N 3.785 124.235 120.400 0.083 0.000 2.358 444 D HA 0.166 4.806 4.640 0.000 0.000 0.253 444 D C 0.669 177.026 176.300 0.094 0.000 1.288 444 D CA -0.346 53.711 54.000 0.095 0.000 0.950 444 D CB 1.302 42.165 40.800 0.106 0.000 1.197 444 D HN 0.361 nan 8.370 nan 0.000 0.550 445 V N 3.620 123.580 119.914 0.077 0.000 2.427 445 V HA -0.223 3.897 4.120 0.000 0.000 0.248 445 V C 2.009 178.134 176.094 0.051 0.000 1.051 445 V CA 1.325 63.649 62.300 0.040 0.000 1.048 445 V CB -0.782 31.033 31.823 -0.013 0.000 0.666 445 V HN 0.609 nan 8.190 nan 0.000 0.456 446 Y N 1.209 121.496 120.300 -0.022 0.000 2.145 446 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 446 Y C 2.551 178.461 175.900 0.017 0.000 1.145 446 Y CA 1.903 59.994 58.100 -0.016 0.000 1.148 446 Y CB -0.153 38.305 38.460 -0.004 0.000 0.981 446 Y HN 0.115 nan 8.280 nan 0.000 0.507 447 K N -0.115 120.355 120.400 0.117 0.000 2.026 447 K HA -0.188 4.132 4.320 0.000 0.000 0.208 447 K C 2.345 178.948 176.600 0.004 0.000 1.048 447 K CA 1.171 57.487 56.287 0.048 0.000 0.929 447 K CB -0.475 32.099 32.500 0.123 0.000 0.713 447 K HN 0.422 nan 8.250 nan 0.000 0.439 448 A N 1.346 124.191 122.820 0.042 0.000 1.940 448 A HA -0.141 4.179 4.320 0.000 0.000 0.219 448 A C 1.958 179.606 177.584 0.106 0.000 1.176 448 A CA 1.353 53.438 52.037 0.079 0.000 0.631 448 A CB -0.532 18.516 19.000 0.080 0.000 0.814 448 A HN 0.206 nan 8.150 nan 0.000 0.446 449 L N -0.692 120.516 121.223 -0.025 0.000 2.591 449 L HA 0.072 4.412 4.340 0.000 0.000 0.228 449 L C 0.764 177.557 176.870 -0.128 0.000 1.133 449 L CA 0.238 55.022 54.840 -0.094 0.000 0.880 449 L CB -0.178 41.776 42.059 -0.174 0.000 1.033 449 L HN 0.361 nan 8.230 nan 0.000 0.450 450 N N -1.052 117.553 118.700 -0.158 0.000 2.291 450 N HA 0.087 4.827 4.740 0.000 0.000 0.244 450 N C 1.401 176.870 175.510 -0.069 0.000 1.216 450 N CA 0.127 53.064 53.050 -0.188 0.000 0.879 450 N CB 1.330 39.536 38.487 -0.467 0.000 1.167 450 N HN 0.001 nan 8.380 nan 0.000 0.515 451 V N 1.014 120.932 119.914 0.007 0.000 2.332 451 V HA -0.216 3.904 4.120 0.000 0.000 0.248 451 V C 2.487 178.550 176.094 -0.052 0.000 1.055 451 V CA 2.141 64.403 62.300 -0.063 0.000 1.038 451 V CB -0.623 31.068 31.823 -0.221 0.000 0.651 451 V HN 0.318 nan 8.190 nan 0.000 0.450 452 A N 0.068 122.898 122.820 0.016 0.000 2.121 452 A HA -0.128 4.192 4.320 0.000 0.000 0.218 452 A C 1.706 179.289 177.584 -0.002 0.000 1.154 452 A CA 1.452 53.498 52.037 0.013 0.000 0.679 452 A CB -0.437 18.601 19.000 0.064 0.000 0.795 452 A HN 0.608 nan 8.150 nan 0.000 0.458 453 N N 0.507 119.200 118.700 -0.012 0.000 2.214 453 N HA 0.039 4.779 4.740 0.000 0.000 0.214 453 N C -0.144 175.368 175.510 0.005 0.000 1.132 453 N CA -0.018 53.028 53.050 -0.008 0.000 0.856 453 N CB 0.222 38.696 38.487 -0.022 0.000 1.020 453 N HN 0.804 nan 8.380 nan 0.000 0.509 454 Q N 0.513 120.316 119.800 0.005 0.000 2.330 454 Q HA 0.143 4.483 4.340 0.000 0.000 0.279 454 Q C -0.349 175.669 176.000 0.029 0.000 1.024 454 Q CA 0.204 56.023 55.803 0.026 0.000 0.900 454 Q CB 1.016 29.773 28.738 0.032 0.000 1.221 454 Q HN -0.217 nan 8.270 nan 0.000 0.396 455 K N 1.214 121.638 120.400 0.041 0.000 2.138 455 K HA 0.457 4.777 4.320 0.000 0.000 0.263 455 K C -0.526 176.095 176.600 0.034 0.000 0.965 455 K CA -0.588 55.721 56.287 0.036 0.000 0.868 455 K CB 1.894 34.419 32.500 0.042 0.000 1.083 455 K HN 0.806 nan 8.250 nan 0.000 0.443 456 A N 1.992 124.828 122.820 0.028 0.000 2.511 456 A HA 0.179 4.499 4.320 0.000 0.000 0.242 456 A C 0.542 178.142 177.584 0.027 0.000 1.069 456 A CA 0.031 52.083 52.037 0.025 0.000 0.763 456 A CB -0.078 18.935 19.000 0.021 0.000 1.001 456 A HN 0.759 nan 8.150 nan 0.000 0.498 457 S N 0.000 115.716 115.700 0.026 0.000 2.498 457 S HA 0.000 4.470 4.470 0.000 0.000 0.327 457 S CA 0.000 58.215 58.200 0.025 0.000 1.107 457 S CB 0.000 63.216 63.200 0.027 0.000 0.593 457 S HN 0.000 nan 8.310 nan 0.000 0.517