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_C DATA FIRST_RESID 28 DATA SEQUENCE SEELYYSVEY KNTATFNKLV KKKSLNVVYN IPELHVAQIK MTKMHANALA DATA SEQUENCE NYKNDIKYIN ATCXXXXXXX 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 0.000 174.627 174.600 0.044 0.000 1.055 28 S CA 0.000 58.219 58.200 0.032 0.000 1.107 28 S CB 0.000 63.212 63.200 0.020 0.000 0.593 29 E N 1.408 121.639 120.200 0.051 0.000 2.790 29 E HA 0.551 4.901 4.350 0.000 0.000 0.256 29 E C -0.441 176.201 176.600 0.070 0.000 1.246 29 E CA -0.947 55.485 56.400 0.053 0.000 1.041 29 E CB 0.732 30.459 29.700 0.046 0.000 1.272 29 E HN 0.474 nan 8.360 nan 0.000 0.603 30 E N 0.286 120.517 120.200 0.052 0.000 2.175 30 E HA 0.377 4.727 4.350 0.000 0.000 0.278 30 E C -0.789 175.821 176.600 0.017 0.000 0.969 30 E CA -0.438 55.990 56.400 0.046 0.000 0.796 30 E CB 1.463 31.157 29.700 -0.011 0.000 1.104 30 E HN 0.296 nan 8.360 nan 0.000 0.395 31 L N 2.290 123.545 121.223 0.053 0.000 2.319 31 L HA 0.451 4.792 4.340 0.000 0.000 0.267 31 L C -0.777 175.983 176.870 -0.183 0.000 1.011 31 L CA -1.209 53.603 54.840 -0.048 0.000 0.818 31 L CB 0.963 42.960 42.059 -0.103 0.000 1.316 31 L HN 0.501 nan 8.230 nan 0.000 0.432 32 Y N 0.722 120.869 120.300 -0.256 0.000 2.393 32 Y HA 0.302 4.852 4.550 0.000 0.000 0.338 32 Y C -0.637 175.037 175.900 -0.377 0.000 1.029 32 Y CA 0.256 58.232 58.100 -0.207 0.000 1.239 32 Y CB 0.240 38.580 38.460 -0.200 0.000 1.170 32 Y HN 0.217 nan 8.280 nan 0.000 0.515 33 Y N 0.528 120.889 120.300 0.102 0.000 2.429 33 Y HA 0.453 5.003 4.550 0.000 0.000 0.342 33 Y C 0.070 176.013 175.900 0.072 0.000 1.004 33 Y CA -0.944 57.194 58.100 0.065 0.000 1.075 33 Y CB 1.882 40.373 38.460 0.051 0.000 1.214 33 Y HN 0.372 nan 8.280 nan 0.000 0.455 34 S N 2.210 118.021 115.700 0.186 0.000 2.480 34 S HA 0.674 5.144 4.470 0.000 0.000 0.286 34 S C -0.823 173.860 174.600 0.138 0.000 1.180 34 S CA -0.717 57.562 58.200 0.133 0.000 1.075 34 S CB 0.992 64.227 63.200 0.057 0.000 0.996 34 S HN 0.350 nan 8.310 nan 0.000 0.487 35 V N 2.984 122.990 119.914 0.154 0.000 2.638 35 V HA 0.428 4.549 4.120 0.000 0.000 0.306 35 V C -0.248 175.924 176.094 0.130 0.000 1.052 35 V CA -0.749 61.648 62.300 0.162 0.000 0.885 35 V CB 1.854 33.811 31.823 0.224 0.000 0.999 35 V HN 0.884 nan 8.190 nan 0.000 0.424 36 E N 3.926 124.195 120.200 0.116 0.000 2.133 36 E HA 0.556 4.906 4.350 0.000 0.000 0.274 36 E C -1.515 175.106 176.600 0.033 0.000 0.930 36 E CA -0.563 55.848 56.400 0.018 0.000 0.770 36 E CB 1.235 30.996 29.700 0.101 0.000 1.104 36 E HN 0.693 nan 8.360 nan 0.000 0.403 37 Y N 1.830 122.081 120.300 -0.082 0.000 2.567 37 Y HA 0.500 5.050 4.550 0.000 0.000 0.333 37 Y C 0.529 176.416 175.900 -0.021 0.000 1.106 37 Y CA -1.036 57.027 58.100 -0.061 0.000 1.157 37 Y CB 1.093 39.431 38.460 -0.203 0.000 1.277 37 Y HN 0.290 nan 8.280 nan 0.000 0.490 38 K N 0.261 120.761 120.400 0.167 0.000 2.314 38 K HA 0.081 4.401 4.320 0.000 0.000 0.198 38 K C -0.130 176.498 176.600 0.048 0.000 1.045 38 K CA 0.507 56.803 56.287 0.015 0.000 0.988 38 K CB 0.295 32.810 32.500 0.026 0.000 0.783 38 K HN 0.731 nan 8.250 nan 0.000 0.484 39 N N -0.336 118.559 118.700 0.325 0.000 2.452 39 N HA 0.046 4.786 4.740 0.000 0.000 0.277 39 N C -0.139 175.661 175.510 0.482 0.000 1.078 39 N CA -0.038 53.217 53.050 0.343 0.000 0.947 39 N CB 1.847 40.447 38.487 0.189 0.000 1.655 39 N HN -0.255 nan 8.380 nan 0.000 0.490 40 T N 1.694 116.529 114.554 0.469 0.000 2.684 40 T HA -0.129 4.221 4.350 0.000 0.000 0.267 40 T C 1.852 176.677 174.700 0.209 0.000 1.036 40 T CA 2.050 64.355 62.100 0.341 0.000 1.148 40 T CB -0.206 68.785 68.868 0.205 0.000 0.863 40 T HN 0.682 nan 8.240 nan 0.000 0.436 41 A N 1.835 124.751 122.820 0.160 0.000 1.865 41 A HA -0.156 4.164 4.320 0.000 0.000 0.217 41 A C 2.655 180.285 177.584 0.077 0.000 1.191 41 A CA 2.499 54.592 52.037 0.093 0.000 0.623 41 A CB -1.387 17.659 19.000 0.077 0.000 0.826 41 A HN 0.645 nan 8.150 nan 0.000 0.444 42 T N -3.363 111.257 114.554 0.111 0.000 2.867 42 T HA -0.125 4.225 4.350 0.000 0.000 0.268 42 T C 1.675 176.417 174.700 0.070 0.000 1.057 42 T CA 1.414 63.566 62.100 0.087 0.000 1.136 42 T CB -0.463 68.471 68.868 0.110 0.000 0.874 42 T HN 0.326 nan 8.240 nan 0.000 0.466 43 F N 3.355 123.266 119.950 -0.065 0.000 2.113 43 F HA 0.017 4.544 4.527 0.000 0.000 0.297 43 F C 1.962 177.627 175.800 -0.225 0.000 1.103 43 F CA 1.189 59.053 58.000 -0.227 0.000 1.248 43 F CB -0.587 38.039 39.000 -0.623 0.000 0.999 43 F HN 0.039 nan 8.300 nan 0.000 0.475 44 N N 0.761 119.340 118.700 -0.201 0.000 2.166 44 N HA -0.163 4.577 4.740 0.000 0.000 0.186 44 N C 1.704 177.065 175.510 -0.249 0.000 1.019 44 N CA 1.269 54.162 53.050 -0.261 0.000 0.856 44 N CB -0.412 38.022 38.487 -0.089 0.000 0.993 44 N HN 0.211 nan 8.380 nan 0.000 0.426 45 K N 0.850 121.155 120.400 -0.159 0.000 2.009 45 K HA -0.047 4.273 4.320 0.000 0.000 0.210 45 K C 1.920 178.407 176.600 -0.188 0.000 1.049 45 K CA 0.495 56.705 56.287 -0.128 0.000 0.929 45 K CB -0.751 31.712 32.500 -0.061 0.000 0.714 45 K HN 0.052 nan 8.250 nan 0.000 0.440 46 L N 0.278 121.357 121.223 -0.240 0.000 2.046 46 L HA -0.156 4.184 4.340 0.000 0.000 0.208 46 L C 1.879 178.519 176.870 -0.383 0.000 1.077 46 L CA 1.429 56.092 54.840 -0.296 0.000 0.747 46 L CB -0.384 41.499 42.059 -0.294 0.000 0.896 46 L HN -0.019 nan 8.230 nan 0.000 0.432 47 V N -0.280 119.312 119.914 -0.537 0.000 2.287 47 V HA -0.323 3.797 4.120 0.000 0.000 0.248 47 V C 2.739 178.653 176.094 -0.300 0.000 1.053 47 V CA 1.890 63.894 62.300 -0.493 0.000 1.027 47 V CB -0.709 30.741 31.823 -0.622 0.000 0.646 47 V HN 0.425 nan 8.190 nan 0.000 0.447 48 K N 0.098 120.348 120.400 -0.250 0.000 2.009 48 K HA -0.224 4.096 4.320 0.000 0.000 0.210 48 K C 2.272 178.784 176.600 -0.147 0.000 1.049 48 K CA 1.753 57.940 56.287 -0.167 0.000 0.929 48 K CB -0.409 32.012 32.500 -0.132 0.000 0.714 48 K HN 0.383 nan 8.250 nan 0.000 0.440 49 K N 0.818 121.128 120.400 -0.150 0.000 2.074 49 K HA -0.151 4.169 4.320 0.000 0.000 0.209 49 K C 1.354 177.875 176.600 -0.132 0.000 1.048 49 K CA 1.408 57.623 56.287 -0.119 0.000 0.926 49 K CB 0.182 32.618 32.500 -0.108 0.000 0.713 49 K HN -0.093 nan 8.250 nan 0.000 0.444 50 K N 0.188 120.477 120.400 -0.185 0.000 2.358 50 K HA 0.112 4.432 4.320 0.000 0.000 0.197 50 K C 0.006 176.491 176.600 -0.192 0.000 1.025 50 K CA 0.208 56.380 56.287 -0.193 0.000 1.104 50 K CB 0.894 33.243 32.500 -0.252 0.000 0.855 50 K HN 0.077 nan 8.250 nan 0.000 0.531 51 S N 1.197 116.794 115.700 -0.172 0.000 3.631 51 S HA -0.156 4.314 4.470 0.000 0.000 0.366 51 S C 0.221 174.721 174.600 -0.167 0.000 0.993 51 S CA 0.212 58.321 58.200 -0.152 0.000 1.167 51 S CB -1.903 61.220 63.200 -0.127 0.000 0.909 51 S HN 0.311 nan 8.310 nan 0.000 0.478 52 L N 1.153 122.261 121.223 -0.191 0.000 2.416 52 L HA 0.229 4.569 4.340 0.000 0.000 0.272 52 L C 0.943 177.742 176.870 -0.118 0.000 1.161 52 L CA -0.225 54.513 54.840 -0.170 0.000 0.845 52 L CB 0.253 42.190 42.059 -0.203 0.000 1.119 52 L HN 0.191 nan 8.230 nan 0.000 0.464 53 N N 2.641 121.291 118.700 -0.082 0.000 2.868 53 N HA 0.138 4.878 4.740 0.000 0.000 0.252 53 N C -0.878 174.629 175.510 -0.004 0.000 1.130 53 N CA -0.287 52.733 53.050 -0.049 0.000 1.026 53 N CB 0.394 38.847 38.487 -0.057 0.000 1.335 53 N HN 0.264 nan 8.380 nan 0.000 0.516 54 V N 3.680 123.603 119.914 0.014 0.000 2.415 54 V HA 0.024 4.144 4.120 0.000 0.000 0.267 54 V C 1.596 177.754 176.094 0.107 0.000 1.042 54 V CA -0.243 62.110 62.300 0.089 0.000 1.000 54 V CB 0.731 32.614 31.823 0.101 0.000 1.015 54 V HN 0.523 nan 8.190 nan 0.000 0.478 55 V N 2.216 122.230 119.914 0.168 0.000 3.565 55 V HA 0.396 4.516 4.120 0.000 0.000 0.260 55 V C 0.112 176.415 176.094 0.348 0.000 1.231 55 V CA 0.404 62.838 62.300 0.222 0.000 1.100 55 V CB -0.503 31.476 31.823 0.259 0.000 0.807 55 V HN 0.628 nan 8.190 nan 0.000 0.454 56 Y N 0.718 121.116 120.300 0.164 0.000 2.521 56 Y HA 0.696 5.246 4.550 0.000 0.000 0.332 56 Y C -1.174 174.816 175.900 0.149 0.000 1.121 56 Y CA -1.045 57.153 58.100 0.164 0.000 1.037 56 Y CB 1.949 40.557 38.460 0.248 0.000 1.330 56 Y HN 0.232 nan 8.280 nan 0.000 0.452 57 N N 3.947 122.579 118.700 -0.113 0.000 2.371 57 N HA 0.491 5.231 4.740 0.000 0.000 0.280 57 N C -2.041 173.404 175.510 -0.107 0.000 1.084 57 N CA -0.431 52.618 53.050 -0.002 0.000 0.892 57 N CB 1.487 39.999 38.487 0.043 0.000 1.653 57 N HN 0.567 nan 8.380 nan 0.000 0.480 58 I N 4.473 125.024 120.570 -0.032 0.000 2.502 58 I HA 0.328 4.498 4.170 0.000 0.000 0.276 58 I C -1.645 174.389 176.117 -0.138 0.000 1.057 58 I CA -1.987 59.255 61.300 -0.095 0.000 1.163 58 I CB 1.776 39.736 38.000 -0.066 0.000 1.288 58 I HN 0.380 nan 8.210 nan 0.000 0.479 59 P HA -0.175 nan 4.420 nan 0.000 0.215 59 P C 1.125 178.225 177.300 -0.333 0.000 1.157 59 P CA 1.457 64.451 63.100 -0.176 0.000 0.874 59 P CB 0.335 31.970 31.700 -0.109 0.000 0.790 60 E N -0.786 119.252 120.200 -0.270 0.000 2.209 60 E HA -0.106 4.245 4.350 0.000 0.000 0.196 60 E C 1.668 178.140 176.600 -0.213 0.000 0.993 60 E CA 0.916 57.155 56.400 -0.267 0.000 0.819 60 E CB -0.700 28.711 29.700 -0.483 0.000 0.745 60 E HN 0.294 nan 8.360 nan 0.000 0.477 61 L N -1.193 119.890 121.223 -0.233 0.000 2.693 61 L HA 0.220 4.560 4.340 0.000 0.000 0.235 61 L C -0.325 176.467 176.870 -0.131 0.000 1.127 61 L CA -0.166 54.600 54.840 -0.123 0.000 0.914 61 L CB -0.252 41.729 42.059 -0.129 0.000 1.193 61 L HN 0.185 nan 8.230 nan 0.000 0.502 62 H N -0.611 118.199 119.070 -0.432 0.000 2.770 62 H HA -0.108 4.448 4.556 0.000 0.000 0.309 62 H C -0.378 174.238 175.328 -1.186 0.000 1.206 62 H CA 0.686 56.096 56.048 -1.064 0.000 1.147 62 H CB -1.638 27.636 29.762 -0.813 0.000 1.422 62 H HN 0.246 nan 8.280 nan 0.000 0.420 63 V N -2.897 116.704 119.914 -0.522 0.000 2.735 63 V HA 1.003 5.123 4.120 0.000 0.000 0.310 63 V C 0.031 176.158 176.094 0.056 0.000 1.061 63 V CA -0.322 61.864 62.300 -0.189 0.000 0.913 63 V CB 2.575 34.358 31.823 -0.067 0.000 1.005 63 V HN 0.579 nan 8.190 nan 0.000 0.428 64 A N 3.189 126.100 122.820 0.152 0.000 2.566 64 A HA 0.844 5.164 4.320 0.000 0.000 0.292 64 A C -1.032 176.695 177.584 0.240 0.000 1.112 64 A CA -0.784 51.387 52.037 0.223 0.000 0.707 64 A CB 2.233 21.372 19.000 0.231 0.000 1.302 64 A HN 1.001 nan 8.150 nan 0.000 0.409 65 Q N 0.734 120.706 119.800 0.288 0.000 2.331 65 Q HA 0.703 5.043 4.340 0.000 0.000 0.267 65 Q C -1.647 174.505 176.000 0.255 0.000 1.006 65 Q CA -0.374 55.593 55.803 0.273 0.000 0.818 65 Q CB 1.173 30.095 28.738 0.306 0.000 1.276 65 Q HN 0.670 nan 8.270 nan 0.000 0.450 66 I N 2.806 123.509 120.570 0.222 0.000 2.569 66 I HA 0.406 4.576 4.170 0.000 0.000 0.296 66 I C -0.587 175.580 176.117 0.082 0.000 1.028 66 I CA -0.898 60.494 61.300 0.153 0.000 1.082 66 I CB 2.195 40.290 38.000 0.159 0.000 1.264 66 I HN 0.404 nan 8.210 nan 0.000 0.429 67 K N 8.133 128.500 120.400 -0.054 0.000 2.281 67 K HA 0.700 5.021 4.320 0.000 0.000 0.272 67 K C -0.966 175.609 176.600 -0.042 0.000 1.048 67 K CA -0.404 55.757 56.287 -0.209 0.000 0.898 67 K CB 0.819 33.061 32.500 -0.430 0.000 1.128 67 K HN 0.708 nan 8.250 nan 0.000 0.460 68 M N 0.457 120.114 119.600 0.096 0.000 2.773 68 M HA 0.317 4.798 4.480 0.000 0.000 0.270 68 M C -0.596 175.848 176.300 0.239 0.000 1.238 68 M CA -0.980 54.397 55.300 0.127 0.000 0.832 68 M CB 1.491 34.141 32.600 0.085 0.000 1.672 68 M HN 0.421 nan 8.290 nan 0.000 0.480 69 T N -1.562 113.128 114.554 0.228 0.000 2.860 69 T HA 0.236 4.586 4.350 0.000 0.000 0.299 69 T C 0.831 175.642 174.700 0.184 0.000 1.045 69 T CA -0.177 62.048 62.100 0.208 0.000 1.071 69 T CB 1.592 70.555 68.868 0.159 0.000 0.985 69 T HN 0.967 nan 8.240 nan 0.000 0.537 70 K N 0.659 121.171 120.400 0.186 0.000 2.044 70 K HA -0.189 4.132 4.320 0.000 0.000 0.210 70 K C 2.141 178.736 176.600 -0.010 0.000 1.049 70 K CA 1.566 57.941 56.287 0.146 0.000 0.927 70 K CB -0.243 32.331 32.500 0.123 0.000 0.713 70 K HN 0.578 nan 8.250 nan 0.000 0.443 71 M N 0.413 119.975 119.600 -0.064 0.000 2.082 71 M HA -0.193 4.287 4.480 0.000 0.000 0.258 71 M C 2.133 178.338 176.300 -0.159 0.000 1.071 71 M CA 1.918 57.123 55.300 -0.158 0.000 1.103 71 M CB -1.500 30.949 32.600 -0.252 0.000 1.307 71 M HN 0.361 nan 8.290 nan 0.000 0.409 72 H N -0.250 118.808 119.070 -0.020 0.000 2.456 72 H HA 0.014 4.570 4.556 0.000 0.000 0.296 72 H C 2.067 177.363 175.328 -0.053 0.000 1.079 72 H CA 1.327 57.358 56.048 -0.028 0.000 1.322 72 H CB -0.113 29.630 29.762 -0.032 0.000 1.388 72 H HN 0.495 nan 8.280 nan 0.000 0.538 73 A N 0.902 123.710 122.820 -0.021 0.000 1.898 73 A HA -0.203 4.117 4.320 0.000 0.000 0.216 73 A C 1.980 179.615 177.584 0.086 0.000 1.181 73 A CA 1.786 53.741 52.037 -0.137 0.000 0.620 73 A CB -0.507 18.110 19.000 -0.639 0.000 0.819 73 A HN 0.520 nan 8.150 nan 0.000 0.442 74 N N 0.061 118.758 118.700 -0.004 0.000 2.188 74 N HA -0.036 4.704 4.740 0.000 0.000 0.184 74 N C 1.942 177.486 175.510 0.058 0.000 1.018 74 N CA 0.928 53.944 53.050 -0.057 0.000 0.858 74 N CB -0.220 38.142 38.487 -0.208 0.000 0.989 74 N HN 0.499 nan 8.380 nan 0.000 0.426 75 A N 1.213 124.079 122.820 0.076 0.000 1.873 75 A HA -0.086 4.234 4.320 0.000 0.000 0.215 75 A C 2.106 179.870 177.584 0.300 0.000 1.186 75 A CA 0.879 53.013 52.037 0.161 0.000 0.616 75 A CB -0.729 18.371 19.000 0.167 0.000 0.823 75 A HN 0.222 nan 8.150 nan 0.000 0.442 76 L N -0.102 121.252 121.223 0.217 0.000 2.127 76 L HA -0.113 4.227 4.340 0.000 0.000 0.211 76 L C 2.544 179.598 176.870 0.307 0.000 1.089 76 L CA 1.970 56.923 54.840 0.189 0.000 0.757 76 L CB -0.540 41.543 42.059 0.040 0.000 0.899 76 L HN 0.353 nan 8.230 nan 0.000 0.434 77 A N -0.990 121.988 122.820 0.264 0.000 2.121 77 A HA -0.122 4.198 4.320 0.000 0.000 0.218 77 A C 1.804 179.512 177.584 0.207 0.000 1.154 77 A CA 1.275 53.463 52.037 0.252 0.000 0.679 77 A CB -0.651 18.548 19.000 0.332 0.000 0.795 77 A HN 0.586 nan 8.150 nan 0.000 0.458 78 N N -0.986 117.835 118.700 0.202 0.000 2.515 78 N HA -0.019 4.721 4.740 0.000 0.000 0.185 78 N C -0.531 174.945 175.510 -0.057 0.000 1.109 78 N CA 0.492 53.569 53.050 0.044 0.000 0.903 78 N CB -0.298 38.160 38.487 -0.048 0.000 0.969 78 N HN 0.618 nan 8.380 nan 0.000 0.450 79 Y N 1.154 121.483 120.300 0.049 0.000 2.667 79 Y HA 0.168 4.718 4.550 0.000 0.000 0.340 79 Y C 1.338 177.265 175.900 0.045 0.000 1.303 79 Y CA -0.291 57.836 58.100 0.044 0.000 1.769 79 Y CB 0.110 38.600 38.460 0.049 0.000 1.804 79 Y HN -0.153 nan 8.280 nan 0.000 0.451 80 K N 0.177 120.624 120.400 0.078 0.000 2.362 80 K HA -0.124 4.196 4.320 0.000 0.000 0.200 80 K C 1.195 177.826 176.600 0.050 0.000 1.046 80 K CA 0.705 57.022 56.287 0.052 0.000 0.952 80 K CB 0.144 32.652 32.500 0.013 0.000 0.753 80 K HN 0.499 nan 8.250 nan 0.000 0.466 81 N N 0.961 119.702 118.700 0.067 0.000 2.354 81 N HA -0.087 4.653 4.740 0.000 0.000 0.179 81 N C 0.660 176.230 175.510 0.100 0.000 1.021 81 N CA 1.103 54.193 53.050 0.066 0.000 0.887 81 N CB 0.177 38.701 38.487 0.061 0.000 0.974 81 N HN 0.200 nan 8.380 nan 0.000 0.437 82 D N -0.501 119.991 120.400 0.153 0.000 2.422 82 D HA 0.145 4.785 4.640 0.000 0.000 0.218 82 D C 0.249 176.681 176.300 0.220 0.000 1.047 82 D CA 0.166 54.282 54.000 0.193 0.000 0.885 82 D CB 1.161 42.086 40.800 0.208 0.000 1.035 82 D HN 0.054 nan 8.370 nan 0.000 0.502 83 I N 1.367 122.048 120.570 0.185 0.000 2.404 83 I HA 0.212 4.382 4.170 0.000 0.000 0.293 83 I C 1.221 177.359 176.117 0.035 0.000 0.992 83 I CA -0.388 61.008 61.300 0.160 0.000 1.149 83 I CB 2.343 40.456 38.000 0.187 0.000 1.315 83 I HN -0.202 nan 8.210 nan 0.000 0.446 84 K N 4.670 125.044 120.400 -0.044 0.000 2.108 84 K HA 0.108 4.428 4.320 0.000 0.000 0.204 84 K C -0.546 175.761 176.600 -0.489 0.000 1.036 84 K CA 1.019 57.120 56.287 -0.310 0.000 0.965 84 K CB 0.471 32.767 32.500 -0.341 0.000 0.804 84 K HN 0.447 nan 8.250 nan 0.000 0.454 85 Y N -0.747 119.584 120.300 0.051 0.000 2.588 85 Y HA 0.517 5.067 4.550 0.000 0.000 0.343 85 Y C -0.935 174.969 175.900 0.006 0.000 1.065 85 Y CA -1.110 57.006 58.100 0.027 0.000 1.038 85 Y CB 1.788 40.252 38.460 0.008 0.000 1.297 85 Y HN -0.073 nan 8.280 nan 0.000 0.467 86 I N 3.192 123.836 120.570 0.123 0.000 2.680 86 I HA 0.420 4.590 4.170 0.000 0.000 0.291 86 I C -1.993 173.950 176.117 -0.290 0.000 1.244 86 I CA -0.373 60.897 61.300 -0.050 0.000 1.042 86 I CB 1.406 39.355 38.000 -0.086 0.000 1.277 86 I HN 0.919 nan 8.210 nan 0.000 0.423 87 N N 6.049 124.649 118.700 -0.166 0.000 2.396 87 N HA 0.548 5.288 4.740 0.000 0.000 0.275 87 N C -1.030 174.489 175.510 0.015 0.000 1.218 87 N CA -0.798 52.131 53.050 -0.201 0.000 0.812 87 N CB 2.134 40.544 38.487 -0.128 0.000 1.592 87 N HN 0.554 nan 8.380 nan 0.000 0.480 88 A N 1.086 123.921 122.820 0.025 0.000 2.546 88 A HA 0.185 4.506 4.320 0.000 0.000 0.243 88 A C 1.287 178.803 177.584 -0.114 0.000 1.063 88 A CA 0.122 52.070 52.037 -0.149 0.000 0.757 88 A CB -0.210 18.733 19.000 -0.096 0.000 0.991 88 A HN 0.744 nan 8.150 nan 0.000 0.503 89 T N 1.897 116.364 114.554 -0.145 0.000 2.699 89 T HA -0.162 4.188 4.350 0.000 0.000 0.268 89 T C 1.206 175.846 174.700 -0.100 0.000 1.036 89 T CA 1.129 63.167 62.100 -0.104 0.000 1.147 89 T CB -1.117 67.680 68.868 -0.118 0.000 0.862 89 T HN 0.904 nan 8.240 nan 0.000 0.446 101 D N 4.139 124.425 120.400 -0.189 0.000 2.316 101 D HA 0.334 4.974 4.640 0.000 0.000 0.245 101 D C 0.887 177.061 176.300 -0.212 0.000 1.171 101 D CA 0.088 53.994 54.000 -0.157 0.000 0.856 101 D CB 1.029 41.775 40.800 -0.089 0.000 1.090 101 D HN 0.387 nan 8.370 nan 0.000 0.476 102 R N 1.452 121.815 120.500 -0.228 0.000 2.373 102 R HA 0.117 4.458 4.340 0.000 0.000 0.221 102 R C 1.269 177.569 176.300 -0.000 0.000 0.893 102 R CA 0.654 56.605 56.100 -0.250 0.000 1.049 102 R CB 0.605 30.615 30.300 -0.484 0.000 1.119 102 R HN 0.525 nan 8.270 nan 0.000 0.535 103 T N -2.752 111.794 114.554 -0.013 0.000 2.975 103 T HA 0.099 4.449 4.350 0.000 0.000 0.261 103 T C 0.968 175.677 174.700 0.014 0.000 0.984 103 T CA -0.075 62.041 62.100 0.026 0.000 0.911 103 T CB 0.239 69.117 68.868 0.017 0.000 1.127 103 T HN 0.069 nan 8.240 nan 0.000 0.514 104 S N 2.024 117.722 115.700 -0.002 0.000 2.598 104 S HA 0.178 4.648 4.470 0.000 0.000 0.256 104 S C 1.065 175.667 174.600 0.003 0.000 1.350 104 S CA -0.386 57.812 58.200 -0.003 0.000 0.984 104 S CB 0.166 63.360 63.200 -0.011 0.000 0.930 104 S HN 0.213 nan 8.310 nan 0.000 0.577 105 N N 1.353 120.053 118.700 -0.000 0.000 2.381 105 N HA -0.064 4.676 4.740 0.000 0.000 0.182 105 N C 1.559 177.067 175.510 -0.002 0.000 1.025 105 N CA 1.348 54.398 53.050 -0.000 0.000 0.888 105 N CB -0.415 38.071 38.487 -0.001 0.000 0.965 105 N HN 0.908 nan 8.380 nan 0.000 0.438 106 E N -0.629 119.570 120.200 -0.003 0.000 2.400 106 E HA 0.072 4.422 4.350 0.000 0.000 0.195 106 E C 0.336 176.928 176.600 -0.014 0.000 1.012 106 E CA -0.114 56.284 56.400 -0.004 0.000 0.875 106 E CB 0.114 29.816 29.700 0.003 0.000 0.859 106 E HN -0.082 nan 8.360 nan 0.000 0.498 107 S N 0.666 116.360 115.700 -0.010 0.000 2.549 107 S HA 0.159 4.629 4.470 0.000 0.000 0.279 107 S C 0.672 175.264 174.600 -0.015 0.000 1.321 107 S CA -0.514 57.681 58.200 -0.007 0.000 1.054 107 S CB 0.632 63.843 63.200 0.018 0.000 0.899 107 S HN 0.342 nan 8.310 nan 0.000 0.497 108 L N 4.971 126.164 121.223 -0.050 0.000 2.640 108 L HA 0.238 4.578 4.340 0.000 0.000 0.230 108 L C 1.511 178.363 176.870 -0.030 0.000 1.123 108 L CA -0.025 54.759 54.840 -0.093 0.000 0.900 108 L CB -0.297 41.603 42.059 -0.266 0.000 1.146 108 L HN 0.743 nan 8.230 nan 0.000 0.484 109 F N 1.792 121.683 119.950 -0.099 0.000 2.120 109 F HA -0.322 4.205 4.527 0.000 0.000 0.300 109 F C 2.695 178.481 175.800 -0.023 0.000 1.095 109 F CA 1.931 59.889 58.000 -0.069 0.000 1.249 109 F CB -0.115 38.843 39.000 -0.070 0.000 0.995 109 F HN 0.191 nan 8.300 nan 0.000 0.480 110 S N -0.103 115.589 115.700 -0.013 0.000 2.469 110 S HA -0.160 4.310 4.470 0.000 0.000 0.238 110 S C 1.845 176.391 174.600 -0.091 0.000 0.998 110 S CA 0.886 59.041 58.200 -0.076 0.000 0.957 110 S CB -0.678 62.538 63.200 0.027 0.000 0.764 110 S HN 0.538 nan 8.310 nan 0.000 0.514 111 R N 0.793 121.246 120.500 -0.078 0.000 2.276 111 R HA 0.186 4.527 4.340 0.000 0.000 0.196 111 R C 0.411 176.698 176.300 -0.022 0.000 0.961 111 R CA 0.261 56.364 56.100 0.006 0.000 1.024 111 R CB -0.007 30.317 30.300 0.040 0.000 0.940 111 R HN 0.566 nan 8.270 nan 0.000 0.480 112 Q N 1.499 121.163 119.800 -0.227 0.000 2.844 112 Q HA -0.001 4.339 4.340 0.000 0.000 0.235 112 Q C 0.526 176.308 176.000 -0.364 0.000 1.336 112 Q CA -0.351 55.240 55.803 -0.353 0.000 1.026 112 Q CB 0.165 28.660 28.738 -0.405 0.000 1.513 112 Q HN 0.468 nan 8.270 nan 0.000 0.577 113 W N 3.020 124.256 121.300 -0.106 0.000 2.342 113 W HA -0.205 4.455 4.660 0.000 0.000 0.297 113 W C 0.760 177.244 176.519 -0.058 0.000 1.213 113 W CA 1.453 58.752 57.345 -0.077 0.000 1.251 113 W CB -0.532 28.924 29.460 -0.007 0.000 1.136 113 W HN 0.465 nan 8.180 nan 0.000 0.526 114 D N 1.211 121.037 120.400 -0.958 0.000 2.144 114 D HA -0.249 4.391 4.640 0.000 0.000 0.200 114 D C 1.947 178.073 176.300 -0.290 0.000 0.978 114 D CA 1.493 55.031 54.000 -0.770 0.000 0.833 114 D CB -0.856 39.278 40.800 -1.110 0.000 0.961 114 D HN 0.161 nan 8.370 nan 0.000 0.470 115 M N 0.895 120.324 119.600 -0.285 0.000 2.200 115 M HA 0.002 4.482 4.480 0.000 0.000 0.265 115 M C 1.651 177.946 176.300 -0.009 0.000 1.066 115 M CA 0.954 56.205 55.300 -0.082 0.000 1.127 115 M CB -0.379 32.214 32.600 -0.011 0.000 1.379 115 M HN -0.076 nan 8.290 nan 0.000 0.420 116 N N -0.234 118.370 118.700 -0.160 0.000 2.188 116 N HA -0.181 4.560 4.740 0.000 0.000 0.184 116 N C 1.650 177.190 175.510 0.050 0.000 1.018 116 N CA 1.070 54.092 53.050 -0.047 0.000 0.858 116 N CB -0.158 38.254 38.487 -0.126 0.000 0.989 116 N HN 0.215 nan 8.380 nan 0.000 0.426 117 K N 2.101 122.538 120.400 0.062 0.000 2.103 117 K HA -0.061 4.259 4.320 0.000 0.000 0.207 117 K C 1.907 178.550 176.600 0.073 0.000 1.048 117 K CA 0.920 57.265 56.287 0.096 0.000 0.930 117 K CB -0.297 32.303 32.500 0.166 0.000 0.716 117 K HN 0.395 nan 8.250 nan 0.000 0.444 118 I N -2.400 118.207 120.570 0.062 0.000 3.728 118 I HA 0.141 4.312 4.170 0.000 0.000 0.307 118 I C 0.753 176.906 176.117 0.061 0.000 1.276 118 I CA 0.852 62.188 61.300 0.061 0.000 1.285 118 I CB 0.000 38.029 38.000 0.049 0.000 1.038 118 I HN 0.052 nan 8.210 nan 0.000 0.445 119 T N -3.121 111.470 114.554 0.062 0.000 3.182 119 T HA 0.288 4.638 4.350 0.000 0.000 0.277 119 T C 0.356 175.089 174.700 0.054 0.000 1.013 119 T CA -0.425 61.699 62.100 0.039 0.000 0.900 119 T CB -0.505 68.342 68.868 -0.035 0.000 1.098 119 T HN 0.328 nan 8.240 nan 0.000 0.543 120 N N 3.098 121.794 118.700 -0.005 0.000 2.738 120 N HA -0.167 4.573 4.740 0.000 0.000 0.249 120 N C -0.563 174.936 175.510 -0.018 0.000 1.047 120 N CA 0.861 53.831 53.050 -0.134 0.000 0.707 120 N CB -1.892 36.270 38.487 -0.542 0.000 0.937 120 N HN 0.576 nan 8.380 nan 0.000 0.545 121 N N -1.642 117.106 118.700 0.080 0.000 2.740 121 N HA -0.206 4.534 4.740 0.000 0.000 0.248 121 N C 1.072 176.782 175.510 0.333 0.000 1.062 121 N CA 2.071 55.222 53.050 0.169 0.000 0.704 121 N CB -1.417 37.127 38.487 0.096 0.000 0.968 121 N HN 1.009 nan 8.380 nan 0.000 0.547 122 G N -1.850 107.203 108.800 0.423 0.000 2.176 122 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 122 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 122 G C 1.112 176.146 174.900 0.223 0.000 0.979 122 G CA 1.019 46.379 45.100 0.433 0.000 0.641 122 G HN 1.062 nan 8.290 nan 0.000 0.530 123 A N 0.951 123.855 122.820 0.139 0.000 1.972 123 A HA 0.215 4.535 4.320 0.000 0.000 0.219 123 A C 2.650 180.338 177.584 0.173 0.000 1.169 123 A CA 2.618 54.737 52.037 0.137 0.000 0.635 123 A CB -0.735 18.317 19.000 0.088 0.000 0.810 123 A HN 1.723 nan 8.150 nan 0.000 0.446 124 S N -1.329 114.455 115.700 0.139 0.000 2.469 124 S HA -0.168 4.302 4.470 0.000 0.000 0.238 124 S C 1.544 176.063 174.600 -0.134 0.000 0.998 124 S CA 1.145 59.360 58.200 0.026 0.000 0.957 124 S CB -0.840 62.342 63.200 -0.030 0.000 0.764 124 S HN 0.568 nan 8.310 nan 0.000 0.514 125 Y N 2.074 122.390 120.300 0.026 0.000 2.574 125 Y HA 0.084 4.634 4.550 0.000 0.000 0.294 125 Y C 1.569 177.449 175.900 -0.034 0.000 1.142 125 Y CA 0.447 58.525 58.100 -0.036 0.000 1.314 125 Y CB -0.351 38.041 38.460 -0.113 0.000 0.991 125 Y HN 0.304 nan 8.280 nan 0.000 0.555 126 D N -0.764 119.694 120.400 0.097 0.000 2.349 126 D HA -0.041 4.599 4.640 0.000 0.000 0.215 126 D C 0.392 176.701 176.300 0.014 0.000 1.016 126 D CA 0.638 54.670 54.000 0.053 0.000 0.870 126 D CB 0.071 40.905 40.800 0.057 0.000 0.917 126 D HN 0.391 nan 8.370 nan 0.000 0.524 127 D N 0.290 120.684 120.400 -0.011 0.000 2.462 127 D HA 0.113 4.753 4.640 0.000 0.000 0.221 127 D C 0.597 176.850 176.300 -0.080 0.000 1.173 127 D CA -0.144 53.819 54.000 -0.061 0.000 0.831 127 D CB 1.025 41.759 40.800 -0.110 0.000 1.001 127 D HN 0.161 nan 8.370 nan 0.000 0.499 128 L N 2.607 123.804 121.223 -0.043 0.000 2.426 128 L HA 0.198 4.538 4.340 0.000 0.000 0.271 128 L C -1.575 175.254 176.870 -0.069 0.000 1.169 128 L CA -1.345 53.468 54.840 -0.046 0.000 0.836 128 L CB 0.037 42.102 42.059 0.010 0.000 1.112 128 L HN -0.183 nan 8.230 nan 0.000 0.465 129 P HA 0.008 nan 4.420 nan 0.000 0.270 129 P C -0.167 177.099 177.300 -0.056 0.000 1.227 129 P CA -0.343 62.706 63.100 -0.085 0.000 0.788 129 P CB 0.968 32.610 31.700 -0.097 0.000 0.926 130 K N -0.269 120.098 120.400 -0.054 0.000 2.155 130 K HA -0.041 4.279 4.320 0.000 0.000 0.203 130 K C 0.299 176.691 176.600 -0.346 0.000 1.052 130 K CA 1.168 57.345 56.287 -0.183 0.000 0.948 130 K CB -0.353 32.026 32.500 -0.201 0.000 0.728 130 K HN 0.586 nan 8.250 nan 0.000 0.448 131 H N -1.482 117.596 119.070 0.013 0.000 2.466 131 H HA 0.544 5.100 4.556 0.000 0.000 0.338 131 H C -1.077 174.259 175.328 0.014 0.000 1.091 131 H CA -0.546 55.513 56.048 0.018 0.000 1.207 131 H CB 2.030 31.810 29.762 0.030 0.000 1.466 131 H HN 0.030 nan 8.280 nan 0.000 0.493 132 A N 2.761 125.646 122.820 0.108 0.000 3.047 132 A HA 0.201 4.521 4.320 0.000 0.000 0.337 132 A C 0.260 177.887 177.584 0.072 0.000 1.143 132 A CA -0.639 51.439 52.037 0.070 0.000 0.905 132 A CB -0.263 18.764 19.000 0.045 0.000 1.088 132 A HN 0.721 nan 8.150 nan 0.000 0.488 133 N N 0.111 118.859 118.700 0.080 0.000 2.424 133 N HA -0.007 4.733 4.740 0.000 0.000 0.178 133 N C 0.342 175.877 175.510 0.043 0.000 1.060 133 N CA 0.579 53.663 53.050 0.058 0.000 0.901 133 N CB 0.140 38.657 38.487 0.051 0.000 0.979 133 N HN 0.478 nan 8.380 nan 0.000 0.451 134 T N 1.790 116.372 114.554 0.046 0.000 2.928 134 T HA 0.068 4.418 4.350 0.000 0.000 0.305 134 T C 0.469 175.198 174.700 0.049 0.000 1.035 134 T CA 0.367 62.493 62.100 0.042 0.000 1.145 134 T CB 0.821 69.714 68.868 0.041 0.000 0.963 134 T HN -0.036 nan 8.240 nan 0.000 0.545 135 K N 3.120 123.548 120.400 0.048 0.000 2.240 135 K HA 0.418 4.738 4.320 0.000 0.000 0.271 135 K C -0.347 176.304 176.600 0.085 0.000 1.018 135 K CA -0.434 55.888 56.287 0.058 0.000 0.874 135 K CB 1.062 33.587 32.500 0.042 0.000 1.098 135 K HN 0.527 nan 8.250 nan 0.000 0.458 136 I N 3.077 123.717 120.570 0.117 0.000 2.304 136 I HA 0.195 4.365 4.170 0.000 0.000 0.291 136 I C 0.167 176.401 176.117 0.195 0.000 1.018 136 I CA -0.471 60.913 61.300 0.139 0.000 1.260 136 I CB 1.474 39.558 38.000 0.140 0.000 1.390 136 I HN 0.589 nan 8.210 nan 0.000 0.475 137 A N 8.187 131.124 122.820 0.195 0.000 2.309 137 A HA 0.765 5.085 4.320 0.000 0.000 0.298 137 A C -0.394 177.345 177.584 0.259 0.000 1.165 137 A CA -0.335 51.880 52.037 0.297 0.000 0.821 137 A CB 0.328 19.500 19.000 0.287 0.000 1.102 137 A HN 0.702 nan 8.150 nan 0.000 0.500 138 I N 3.020 123.785 120.570 0.325 0.000 2.418 138 I HA 0.314 4.484 4.170 0.000 0.000 0.287 138 I C -0.742 175.560 176.117 0.308 0.000 1.008 138 I CA -0.162 61.285 61.300 0.245 0.000 1.104 138 I CB 1.750 39.861 38.000 0.184 0.000 1.264 138 I HN 0.490 nan 8.210 nan 0.000 0.438 139 I N 6.008 126.727 120.570 0.248 0.000 2.306 139 I HA 0.375 4.545 4.170 0.000 0.000 0.288 139 I C -0.275 176.000 176.117 0.264 0.000 1.036 139 I CA 0.213 61.673 61.300 0.266 0.000 1.221 139 I CB 0.608 38.719 38.000 0.186 0.000 1.385 139 I HN 0.642 nan 8.210 nan 0.000 0.472 140 D N 2.273 122.853 120.400 0.301 0.000 3.376 140 D HA 0.080 4.720 4.640 0.000 0.000 0.344 140 D C 0.801 177.321 176.300 0.366 0.000 1.428 140 D CA -0.038 54.152 54.000 0.317 0.000 0.949 140 D CB 1.479 42.403 40.800 0.206 0.000 1.451 140 D HN 0.413 nan 8.370 nan 0.000 0.578 141 T N -1.271 113.413 114.554 0.217 0.000 3.160 141 T HA 0.446 4.796 4.350 0.000 0.000 0.257 141 T C 0.992 175.795 174.700 0.171 0.000 1.147 141 T CA 1.238 63.445 62.100 0.179 0.000 1.064 141 T CB -0.099 68.716 68.868 -0.089 0.000 0.949 141 T HN 0.818 nan 8.240 nan 0.000 0.526 142 G N -0.413 108.485 108.800 0.163 0.000 2.343 142 G HA2 0.279 4.239 3.960 0.000 0.000 0.562 142 G HA3 0.279 4.239 3.960 0.000 0.000 0.562 142 G C -1.436 173.532 174.900 0.114 0.000 1.269 142 G CA -0.445 44.738 45.100 0.138 0.000 1.011 142 G HN 1.026 nan 8.290 nan 0.000 0.498 143 V N 0.356 120.328 119.914 0.098 0.000 2.969 143 V HA 0.729 4.849 4.120 0.000 0.000 0.304 143 V C -0.050 176.038 176.094 -0.010 0.000 1.192 143 V CA -0.153 62.196 62.300 0.082 0.000 0.962 143 V CB 1.928 33.902 31.823 0.250 0.000 1.045 143 V HN 1.345 nan 8.190 nan 0.000 0.428 144 M N 6.579 126.169 119.600 -0.017 0.000 2.557 144 M HA 0.269 4.750 4.480 0.000 0.000 0.328 144 M C 1.267 177.511 176.300 -0.094 0.000 1.423 144 M CA -0.146 55.127 55.300 -0.045 0.000 1.418 144 M CB 0.167 32.775 32.600 0.012 0.000 1.381 144 M HN 0.817 nan 8.290 nan 0.000 0.467 145 K N 1.807 122.027 120.400 -0.300 0.000 2.280 145 K HA -0.157 4.163 4.320 0.000 0.000 0.202 145 K C 0.835 177.271 176.600 -0.273 0.000 1.047 145 K CA 1.545 57.482 56.287 -0.583 0.000 0.942 145 K CB -0.207 31.506 32.500 -1.312 0.000 0.739 145 K HN 0.535 nan 8.250 nan 0.000 0.457 146 N N 1.040 119.650 118.700 -0.151 0.000 2.268 146 N HA -0.062 4.678 4.740 0.000 0.000 0.204 146 N C -0.697 174.798 175.510 -0.024 0.000 1.124 146 N CA -0.276 52.728 53.050 -0.076 0.000 0.838 146 N CB -0.043 38.394 38.487 -0.083 0.000 0.994 146 N HN 0.273 nan 8.380 nan 0.000 0.489 147 H N 0.756 119.781 119.070 -0.075 0.000 2.964 147 H HA -0.022 4.534 4.556 0.000 0.000 0.328 147 H C 0.236 175.549 175.328 -0.026 0.000 1.030 147 H CA 0.573 56.581 56.048 -0.066 0.000 1.445 147 H CB 0.952 30.671 29.762 -0.072 0.000 1.449 147 H HN 0.195 nan 8.280 nan 0.000 0.581 148 D N 3.393 123.756 120.400 -0.061 0.000 2.190 148 D HA -0.151 4.489 4.640 0.000 0.000 0.200 148 D C 0.986 177.399 176.300 0.188 0.000 0.992 148 D CA 1.214 55.245 54.000 0.052 0.000 0.854 148 D CB 0.129 40.917 40.800 -0.020 0.000 0.936 148 D HN 0.618 nan 8.370 nan 0.000 0.462 149 D N -0.800 119.837 120.400 0.394 0.000 2.348 149 D HA 0.067 4.707 4.640 0.000 0.000 0.211 149 D C 1.853 178.260 176.300 0.179 0.000 0.998 149 D CA 0.198 54.353 54.000 0.258 0.000 0.873 149 D CB 0.356 41.315 40.800 0.266 0.000 0.925 149 D HN 0.266 nan 8.370 nan 0.000 0.524 150 L N 0.082 121.433 121.223 0.214 0.000 2.642 150 L HA 0.130 4.470 4.340 0.000 0.000 0.233 150 L C 2.164 179.211 176.870 0.294 0.000 1.077 150 L CA -0.021 54.973 54.840 0.258 0.000 0.879 150 L CB 0.131 42.335 42.059 0.242 0.000 1.151 150 L HN -0.071 nan 8.230 nan 0.000 0.495 151 K N 0.112 120.625 120.400 0.189 0.000 2.103 151 K HA -0.156 4.164 4.320 0.000 0.000 0.207 151 K C 1.322 178.009 176.600 0.145 0.000 1.048 151 K CA 1.710 58.079 56.287 0.138 0.000 0.930 151 K CB -0.354 32.186 32.500 0.066 0.000 0.716 151 K HN 0.212 nan 8.250 nan 0.000 0.444 152 N N 0.968 119.743 118.700 0.124 0.000 2.331 152 N HA -0.075 4.665 4.740 0.000 0.000 0.180 152 N C 0.879 176.443 175.510 0.090 0.000 1.019 152 N CA 0.961 54.064 53.050 0.089 0.000 0.881 152 N CB -0.210 38.319 38.487 0.069 0.000 0.972 152 N HN 0.352 nan 8.380 nan 0.000 0.435 153 N N -0.091 118.699 118.700 0.150 0.000 2.325 153 N HA 0.014 4.754 4.740 0.000 0.000 0.182 153 N C -0.179 175.283 175.510 -0.081 0.000 1.088 153 N CA -0.206 52.928 53.050 0.141 0.000 0.879 153 N CB 0.026 38.702 38.487 0.316 0.000 0.983 153 N HN 0.171 nan 8.380 nan 0.000 0.471 154 F N 1.809 121.588 119.950 -0.286 0.000 2.543 154 F HA 0.095 4.622 4.527 0.000 0.000 0.375 154 F C 0.807 176.349 175.800 -0.429 0.000 1.075 154 F CA -0.257 57.341 58.000 -0.670 0.000 1.225 154 F CB 0.619 39.405 39.000 -0.357 0.000 1.099 154 F HN -0.224 nan 8.300 nan 0.000 0.561 155 S N 3.702 118.612 115.700 -1.315 0.000 2.462 155 S HA 0.206 4.676 4.470 0.000 0.000 0.294 155 S C 1.023 174.957 174.600 -1.110 0.000 1.144 155 S CA -0.150 57.526 58.200 -0.873 0.000 1.088 155 S CB 1.150 64.016 63.200 -0.556 0.000 1.009 155 S HN 0.842 nan 8.310 nan 0.000 0.484 156 T N 1.212 115.437 114.554 -0.548 0.000 3.113 156 T HA -0.003 4.347 4.350 0.000 0.000 0.263 156 T C 0.693 175.268 174.700 -0.207 0.000 1.143 156 T CA 0.632 62.556 62.100 -0.293 0.000 1.090 156 T CB -0.326 68.488 68.868 -0.091 0.000 0.922 156 T HN 0.590 nan 8.240 nan 0.000 0.521 157 D N 1.846 122.089 120.400 -0.262 0.000 2.378 157 D HA 0.057 4.697 4.640 0.000 0.000 0.222 157 D C 0.570 176.720 176.300 -0.249 0.000 0.980 157 D CA 0.262 54.161 54.000 -0.168 0.000 0.907 157 D CB -0.231 40.491 40.800 -0.130 0.000 0.899 157 D HN 0.375 nan 8.370 nan 0.000 0.527 158 S N 0.785 116.255 115.700 -0.384 0.000 2.558 158 S HA 0.078 4.548 4.470 0.000 0.000 0.291 158 S C 0.548 174.994 174.600 -0.256 0.000 1.306 158 S CA 0.323 58.265 58.200 -0.430 0.000 1.056 158 S CB 1.018 64.064 63.200 -0.257 0.000 0.836 158 S HN 0.080 nan 8.310 nan 0.000 0.504 159 K N 1.478 121.673 120.400 -0.342 0.000 2.477 159 K HA 0.366 4.686 4.320 0.000 0.000 0.255 159 K C -0.918 175.683 176.600 0.003 0.000 0.952 159 K CA -0.924 55.298 56.287 -0.108 0.000 0.826 159 K CB 1.303 33.812 32.500 0.014 0.000 1.331 159 K HN 0.461 nan 8.250 nan 0.000 0.437 160 N N 2.410 121.110 118.700 -0.001 0.000 2.437 160 N HA 0.168 4.908 4.740 0.000 0.000 0.259 160 N C -0.080 175.432 175.510 0.003 0.000 0.983 160 N CA -0.394 52.666 53.050 0.017 0.000 0.937 160 N CB 0.676 39.159 38.487 -0.006 0.000 1.122 160 N HN 0.490 nan 8.380 nan 0.000 0.499 161 L N 2.684 123.922 121.223 0.024 0.000 2.640 161 L HA 0.277 4.617 4.340 0.000 0.000 0.230 161 L C 0.036 176.774 176.870 -0.220 0.000 1.123 161 L CA 0.142 54.983 54.840 0.003 0.000 0.900 161 L CB -0.220 41.914 42.059 0.124 0.000 1.146 161 L HN 0.376 nan 8.230 nan 0.000 0.484 162 V N 3.824 123.543 119.914 -0.324 0.000 2.479 162 V HA 0.111 4.231 4.120 0.000 0.000 0.281 162 V C -1.543 174.271 176.094 -0.468 0.000 1.031 162 V CA -0.854 61.035 62.300 -0.686 0.000 1.038 162 V CB 0.545 32.131 31.823 -0.396 0.000 0.981 162 V HN 0.139 nan 8.190 nan 0.000 0.478 163 P HA 0.154 nan 4.420 nan 0.000 0.277 163 P C -0.390 176.848 177.300 -0.104 0.000 1.271 163 P CA -0.751 62.243 63.100 -0.177 0.000 0.795 163 P CB 0.787 32.475 31.700 -0.021 0.000 1.101 164 L N 1.825 123.036 121.223 -0.020 0.000 2.559 164 L HA 0.034 4.374 4.340 0.000 0.000 0.274 164 L C 0.603 177.494 176.870 0.034 0.000 1.205 164 L CA 1.019 55.864 54.840 0.007 0.000 0.907 164 L CB -1.411 40.661 42.059 0.022 0.000 1.153 164 L HN 0.447 nan 8.230 nan 0.000 0.490 165 N N 2.505 121.227 118.700 0.037 0.000 2.925 165 N HA -0.175 4.565 4.740 0.000 0.000 0.244 165 N C 0.783 176.348 175.510 0.091 0.000 1.000 165 N CA 1.244 54.333 53.050 0.066 0.000 0.895 165 N CB -1.967 36.569 38.487 0.081 0.000 1.119 165 N HN 1.348 nan 8.380 nan 0.000 0.569 166 G N 0.821 109.658 108.800 0.061 0.000 2.602 166 G HA2 -0.365 3.595 3.960 0.000 0.000 0.306 166 G HA3 -0.365 3.595 3.960 0.000 0.000 0.306 166 G C 0.057 175.170 174.900 0.355 0.000 1.301 166 G CA 0.473 45.649 45.100 0.127 0.000 0.974 166 G HN 0.479 nan 8.290 nan 0.000 0.547 167 F N 3.563 123.708 119.950 0.324 0.000 2.546 167 F HA 0.372 4.899 4.527 0.000 0.000 0.388 167 F C 1.701 177.480 175.800 -0.035 0.000 1.051 167 F CA 0.606 58.713 58.000 0.178 0.000 1.130 167 F CB 0.112 39.140 39.000 0.047 0.000 1.044 167 F HN 0.516 nan 8.300 nan 0.000 0.553 168 R N 3.719 123.809 120.500 -0.684 0.000 3.627 168 R HA -0.216 4.124 4.340 0.000 0.000 0.281 168 R C 1.105 177.295 176.300 -0.183 0.000 1.140 168 R CA 0.795 56.350 56.100 -0.907 0.000 0.761 168 R CB -2.616 27.058 30.300 -1.044 0.000 1.181 168 R HN 1.388 nan 8.270 nan 0.000 0.472 169 G N -0.988 107.825 108.800 0.022 0.000 2.187 169 G HA2 -0.412 3.548 3.960 0.000 0.000 0.261 169 G HA3 -0.412 3.548 3.960 0.000 0.000 0.261 169 G C 0.646 175.599 174.900 0.089 0.000 1.000 169 G CA 1.478 46.646 45.100 0.113 0.000 0.718 169 G HN 0.767 nan 8.290 nan 0.000 0.519 170 T N -2.093 112.509 114.554 0.081 0.000 3.188 170 T HA 0.436 4.786 4.350 0.000 0.000 0.250 170 T C 0.481 175.247 174.700 0.110 0.000 1.077 170 T CA 0.613 62.770 62.100 0.096 0.000 0.967 170 T CB -0.001 68.934 68.868 0.112 0.000 1.006 170 T HN 0.768 nan 8.240 nan 0.000 0.552 171 E N 0.968 121.234 120.200 0.111 0.000 2.731 171 E HA 0.274 4.624 4.350 0.000 0.000 0.248 171 E C -2.523 174.121 176.600 0.074 0.000 1.084 171 E CA -2.304 54.155 56.400 0.098 0.000 0.776 171 E CB 1.624 31.395 29.700 0.118 0.000 1.404 171 E HN 0.066 nan 8.360 nan 0.000 0.395 172 P HA -0.248 nan 4.420 nan 0.000 0.221 172 P C 1.120 178.444 177.300 0.041 0.000 1.145 172 P CA 1.226 64.355 63.100 0.049 0.000 0.795 172 P CB 0.269 31.995 31.700 0.044 0.000 0.775 173 E N -0.030 120.196 120.200 0.043 0.000 2.427 173 E HA -0.088 4.262 4.350 0.000 0.000 0.196 173 E C 0.267 176.887 176.600 0.033 0.000 1.028 173 E CA 0.642 57.063 56.400 0.036 0.000 0.864 173 E CB -0.606 29.115 29.700 0.036 0.000 0.813 173 E HN 0.189 nan 8.360 nan 0.000 0.514 174 E N 2.184 122.405 120.200 0.035 0.000 2.029 174 E HA 0.030 4.380 4.350 0.000 0.000 0.276 174 E C 0.802 177.408 176.600 0.011 0.000 1.163 174 E CA 0.306 56.718 56.400 0.020 0.000 0.909 174 E CB 1.081 30.790 29.700 0.015 0.000 1.046 174 E HN 0.341 nan 8.360 nan 0.000 0.406 175 T N -0.202 114.358 114.554 0.009 0.000 2.951 175 T HA -0.017 4.333 4.350 0.000 0.000 0.268 175 T C 1.388 176.087 174.700 -0.002 0.000 1.073 175 T CA 0.654 62.759 62.100 0.009 0.000 1.134 175 T CB 0.015 68.891 68.868 0.014 0.000 0.884 175 T HN 0.575 nan 8.240 nan 0.000 0.479 176 G N 1.540 110.328 108.800 -0.019 0.000 2.137 176 G HA2 -0.215 3.745 3.960 0.000 0.000 0.237 176 G HA3 -0.215 3.745 3.960 0.000 0.000 0.237 176 G C -0.299 174.584 174.900 -0.028 0.000 1.002 176 G CA 0.038 45.117 45.100 -0.036 0.000 0.702 176 G HN 0.835 nan 8.290 nan 0.000 0.515 177 D N 0.463 120.857 120.400 -0.010 0.000 2.371 177 D HA 0.357 4.997 4.640 0.000 0.000 0.256 177 D C 1.923 178.210 176.300 -0.021 0.000 1.193 177 D CA 0.331 54.334 54.000 0.006 0.000 0.881 177 D CB 1.287 42.109 40.800 0.037 0.000 1.143 177 D HN 0.685 nan 8.370 nan 0.000 0.473 178 V N 2.264 122.131 119.914 -0.077 0.000 3.078 178 V HA -0.118 4.002 4.120 0.000 0.000 0.265 178 V C 1.073 177.010 176.094 -0.262 0.000 1.122 178 V CA 1.386 63.576 62.300 -0.183 0.000 1.141 178 V CB -1.070 30.591 31.823 -0.270 0.000 0.735 178 V HN 0.578 nan 8.190 nan 0.000 0.498 179 H N -0.620 118.458 119.070 0.012 0.000 2.622 179 H HA 0.287 4.843 4.556 0.000 0.000 0.269 179 H C 0.538 175.886 175.328 0.032 0.000 0.977 179 H CA 0.381 56.441 56.048 0.020 0.000 1.179 179 H CB 0.288 30.061 29.762 0.019 0.000 1.458 179 H HN 0.395 nan 8.280 nan 0.000 0.531 180 D N 1.702 122.168 120.400 0.110 0.000 2.416 180 D HA -0.019 4.621 4.640 0.000 0.000 0.240 180 D C 0.754 177.095 176.300 0.068 0.000 1.250 180 D CA -0.137 53.910 54.000 0.078 0.000 0.967 180 D CB 0.434 41.265 40.800 0.052 0.000 1.059 180 D HN 0.230 nan 8.370 nan 0.000 0.512 181 V N 1.554 121.519 119.914 0.084 0.000 3.099 181 V HA 0.281 4.401 4.120 0.000 0.000 0.356 181 V C 0.603 176.737 176.094 0.066 0.000 1.364 181 V CA -1.061 61.295 62.300 0.093 0.000 1.229 181 V CB -1.065 30.844 31.823 0.144 0.000 1.227 181 V HN 0.242 nan 8.190 nan 0.000 0.493 182 N N 2.318 121.041 118.700 0.038 0.000 2.412 182 N HA 0.010 4.750 4.740 0.000 0.000 0.254 182 N C -0.300 175.233 175.510 0.038 0.000 1.232 182 N CA 0.374 53.433 53.050 0.016 0.000 0.880 182 N CB 0.715 39.208 38.487 0.010 0.000 1.076 182 N HN 0.502 nan 8.380 nan 0.000 0.458 183 D N 2.177 122.592 120.400 0.026 0.000 2.393 183 D HA 0.170 4.810 4.640 0.000 0.000 0.232 183 D C 0.553 176.869 176.300 0.028 0.000 1.192 183 D CA -0.300 53.722 54.000 0.035 0.000 0.882 183 D CB 0.417 41.229 40.800 0.020 0.000 1.038 183 D HN 0.410 nan 8.370 nan 0.000 0.499 184 R N 3.345 123.870 120.500 0.042 0.000 2.100 184 R HA 0.048 4.388 4.340 0.000 0.000 0.220 184 R C 1.482 177.796 176.300 0.022 0.000 1.091 184 R CA 0.681 56.802 56.100 0.036 0.000 0.986 184 R CB -0.123 30.210 30.300 0.054 0.000 0.888 184 R HN 0.425 nan 8.270 nan 0.000 0.444 185 K N -0.732 119.676 120.400 0.012 0.000 2.166 185 K HA 0.116 4.436 4.320 0.000 0.000 0.201 185 K C 1.147 177.737 176.600 -0.016 0.000 1.052 185 K CA 0.987 57.262 56.287 -0.020 0.000 0.969 185 K CB 0.339 32.787 32.500 -0.086 0.000 0.761 185 K HN 0.368 nan 8.250 nan 0.000 0.459 186 G N 0.344 109.139 108.800 -0.008 0.000 2.278 186 G HA2 -0.279 3.681 3.960 0.000 0.000 0.210 186 G HA3 -0.279 3.681 3.960 0.000 0.000 0.210 186 G C 0.850 175.748 174.900 -0.004 0.000 1.000 186 G CA 0.338 45.436 45.100 -0.004 0.000 0.635 186 G HN 0.436 nan 8.290 nan 0.000 0.495 187 H N 1.395 120.401 119.070 -0.106 0.000 2.387 187 H HA -0.052 4.504 4.556 0.000 0.000 0.299 187 H C 2.687 177.964 175.328 -0.086 0.000 1.090 187 H CA 2.369 58.350 56.048 -0.112 0.000 1.332 187 H CB -0.447 29.207 29.762 -0.180 0.000 1.386 187 H HN 0.437 nan 8.280 nan 0.000 0.516 188 G N -0.503 108.252 108.800 -0.075 0.000 2.432 188 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 188 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 188 G C 1.723 176.550 174.900 -0.122 0.000 1.135 188 G CA 1.165 46.220 45.100 -0.076 0.000 0.767 188 G HN 0.399 nan 8.290 nan 0.000 0.550 189 T N 1.263 115.754 114.554 -0.106 0.000 2.821 189 T HA -0.033 4.317 4.350 0.000 0.000 0.267 189 T C 2.517 177.094 174.700 -0.204 0.000 1.046 189 T CA 1.112 63.134 62.100 -0.130 0.000 1.139 189 T CB -0.168 68.646 68.868 -0.090 0.000 0.871 189 T HN 0.219 nan 8.240 nan 0.000 0.454 190 M N 0.516 119.988 119.600 -0.213 0.000 2.117 190 M HA -0.069 4.411 4.480 0.000 0.000 0.262 190 M C 2.435 178.579 176.300 -0.260 0.000 1.065 190 M CA 1.278 56.443 55.300 -0.226 0.000 1.114 190 M CB -0.581 31.884 32.600 -0.223 0.000 1.361 190 M HN 0.095 nan 8.290 nan 0.000 0.408 191 V N -0.376 119.341 119.914 -0.328 0.000 2.358 191 V HA -0.201 3.919 4.120 0.000 0.000 0.246 191 V C 2.332 178.272 176.094 -0.256 0.000 1.047 191 V CA 1.939 64.073 62.300 -0.276 0.000 1.035 191 V CB -0.646 31.012 31.823 -0.275 0.000 0.658 191 V HN 0.419 nan 8.190 nan 0.000 0.452 192 S N 0.756 116.267 115.700 -0.315 0.000 2.399 192 S HA -0.139 4.331 4.470 0.000 0.000 0.231 192 S C 2.063 176.377 174.600 -0.476 0.000 1.022 192 S CA 1.339 59.221 58.200 -0.531 0.000 0.983 192 S CB -0.654 62.150 63.200 -0.661 0.000 0.803 192 S HN 0.699 nan 8.310 nan 0.000 0.480 193 G N 1.289 109.893 108.800 -0.326 0.000 2.408 193 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 193 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 193 G C 1.386 176.184 174.900 -0.170 0.000 1.150 193 G CA 0.453 45.410 45.100 -0.239 0.000 0.776 193 G HN 0.336 nan 8.290 nan 0.000 0.542 194 Q N 0.396 120.097 119.800 -0.165 0.000 2.170 194 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 194 Q C 2.878 178.829 176.000 -0.081 0.000 0.976 194 Q CA 1.877 57.614 55.803 -0.111 0.000 0.858 194 Q CB -0.653 28.020 28.738 -0.108 0.000 0.907 194 Q HN 0.702 nan 8.270 nan 0.000 0.433 195 T N -3.310 111.170 114.554 -0.123 0.000 2.939 195 T HA 0.095 4.445 4.350 0.000 0.000 0.254 195 T C 1.707 176.374 174.700 -0.056 0.000 1.041 195 T CA 0.950 63.003 62.100 -0.079 0.000 1.142 195 T CB 0.029 68.837 68.868 -0.100 0.000 0.874 195 T HN 0.048 nan 8.240 nan 0.000 0.452 196 S N 0.684 116.305 115.700 -0.132 0.000 2.733 196 S HA 0.652 5.122 4.470 0.000 0.000 0.247 196 S C 0.755 175.354 174.600 -0.002 0.000 1.043 196 S CA -0.296 57.879 58.200 -0.042 0.000 1.066 196 S CB 0.450 63.611 63.200 -0.066 0.000 1.045 196 S HN 0.814 nan 8.310 nan 0.000 0.586 197 A N 2.634 125.427 122.820 -0.045 0.000 2.540 197 A HA 0.471 4.791 4.320 0.000 0.000 0.239 197 A C 0.379 177.970 177.584 0.013 0.000 1.061 197 A CA 0.218 52.249 52.037 -0.009 0.000 0.758 197 A CB -0.089 18.899 19.000 -0.021 0.000 0.991 197 A HN 0.264 nan 8.150 nan 0.000 0.502 198 N N 1.138 119.858 118.700 0.034 0.000 2.751 198 N HA 0.434 5.174 4.740 0.000 0.000 0.234 198 N C -0.096 175.428 175.510 0.024 0.000 1.403 198 N CA 0.576 53.627 53.050 0.003 0.000 0.747 198 N CB 0.590 39.081 38.487 0.007 0.000 1.326 198 N HN 0.896 nan 8.380 nan 0.000 0.532 199 G N 1.017 109.834 108.800 0.028 0.000 3.349 199 G HA2 0.116 4.077 3.960 0.000 0.000 0.155 199 G HA3 0.116 4.077 3.960 0.000 0.000 0.155 199 G C 0.271 175.190 174.900 0.032 0.000 1.219 199 G CA -0.254 44.876 45.100 0.050 0.000 1.356 199 G HN 0.164 nan 8.290 nan 0.000 0.687 200 K N -0.710 119.734 120.400 0.073 0.000 2.097 200 K HA 0.108 4.428 4.320 0.000 0.000 0.206 200 K C 0.624 177.189 176.600 -0.058 0.000 1.049 200 K CA 0.652 56.939 56.287 -0.001 0.000 0.933 200 K CB -0.085 32.411 32.500 -0.007 0.000 0.717 200 K HN 0.147 nan 8.250 nan 0.000 0.442 201 L N 1.283 122.496 121.223 -0.016 0.000 2.322 201 L HA 0.284 4.624 4.340 0.000 0.000 0.279 201 L C -0.942 175.934 176.870 0.010 0.000 1.036 201 L CA -0.405 54.417 54.840 -0.030 0.000 0.807 201 L CB 1.103 43.164 42.059 0.004 0.000 1.226 201 L HN -0.056 nan 8.230 nan 0.000 0.433 202 I N 4.185 124.780 120.570 0.041 0.000 2.389 202 I HA 0.438 4.608 4.170 0.000 0.000 0.288 202 I C 0.717 176.877 176.117 0.070 0.000 0.999 202 I CA -0.367 60.927 61.300 -0.011 0.000 1.129 202 I CB 0.783 38.666 38.000 -0.195 0.000 1.288 202 I HN 0.681 nan 8.210 nan 0.000 0.444 203 G N 4.384 113.207 108.800 0.040 0.000 2.543 203 G HA2 0.419 4.379 3.960 0.000 0.000 0.290 203 G HA3 0.419 4.379 3.960 0.000 0.000 0.290 203 G C 0.900 175.907 174.900 0.179 0.000 1.310 203 G CA -0.415 44.725 45.100 0.068 0.000 1.025 203 G HN 0.355 nan 8.290 nan 0.000 0.502 204 V N 0.312 120.307 119.914 0.134 0.000 2.453 204 V HA 0.130 4.250 4.120 0.000 0.000 0.247 204 V C 1.900 178.092 176.094 0.163 0.000 1.048 204 V CA 2.001 64.393 62.300 0.154 0.000 1.049 204 V CB -0.234 31.630 31.823 0.069 0.000 0.672 204 V HN 0.795 nan 8.190 nan 0.000 0.457 205 A N 0.439 123.330 122.820 0.118 0.000 3.204 205 A HA 0.515 4.835 4.320 0.000 0.000 0.327 205 A C -1.416 176.227 177.584 0.098 0.000 0.998 205 A CA -0.917 51.182 52.037 0.103 0.000 0.891 205 A CB 0.269 19.313 19.000 0.072 0.000 1.061 205 A HN 0.317 nan 8.150 nan 0.000 0.478 206 P HA -0.088 nan 4.420 nan 0.000 0.230 206 P C 0.253 177.585 177.300 0.053 0.000 1.158 206 P CA 1.013 64.145 63.100 0.055 0.000 0.769 206 P CB 0.299 31.991 31.700 -0.015 0.000 0.807 207 N N -0.646 118.089 118.700 0.059 0.000 2.205 207 N HA 0.059 4.799 4.740 0.000 0.000 0.201 207 N C 0.089 175.634 175.510 0.059 0.000 1.128 207 N CA 0.036 53.114 53.050 0.047 0.000 0.867 207 N CB -0.161 38.342 38.487 0.028 0.000 0.996 207 N HN 0.176 nan 8.380 nan 0.000 0.503 208 N N 0.875 119.622 118.700 0.079 0.000 2.524 208 N HA 0.144 4.884 4.740 0.000 0.000 0.283 208 N C -0.103 175.477 175.510 0.116 0.000 1.142 208 N CA -0.151 52.950 53.050 0.085 0.000 0.984 208 N CB 1.045 39.583 38.487 0.085 0.000 1.155 208 N HN -0.217 nan 8.380 nan 0.000 0.467 209 K N 1.524 121.972 120.400 0.079 0.000 2.218 209 K HA 0.289 4.609 4.320 0.000 0.000 0.276 209 K C -0.590 176.072 176.600 0.102 0.000 1.022 209 K CA -0.265 56.047 56.287 0.042 0.000 0.946 209 K CB 0.346 32.816 32.500 -0.049 0.000 1.000 209 K HN 0.583 nan 8.250 nan 0.000 0.468 210 F N -1.532 118.402 119.950 -0.026 0.000 2.522 210 F HA 0.570 5.097 4.527 0.000 0.000 0.324 210 F C -0.336 175.404 175.800 -0.101 0.000 1.077 210 F CA -0.823 57.166 58.000 -0.018 0.000 0.944 210 F CB 1.548 40.565 39.000 0.028 0.000 1.175 210 F HN 0.163 nan 8.300 nan 0.000 0.468 211 T N 4.554 119.120 114.554 0.020 0.000 2.807 211 T HA 0.484 4.834 4.350 0.000 0.000 0.279 211 T C -0.797 173.893 174.700 -0.017 0.000 0.993 211 T CA -0.406 61.573 62.100 -0.202 0.000 0.970 211 T CB 1.346 70.132 68.868 -0.136 0.000 0.950 211 T HN 0.759 nan 8.240 nan 0.000 0.441 212 M N 3.825 123.359 119.600 -0.109 0.000 2.238 212 M HA 0.500 4.980 4.480 0.000 0.000 0.350 212 M C -1.988 174.193 176.300 -0.199 0.000 1.138 212 M CA -0.856 54.495 55.300 0.085 0.000 1.040 212 M CB 0.365 33.147 32.600 0.303 0.000 1.639 212 M HN 0.545 nan 8.290 nan 0.000 0.451 213 Y N 4.147 124.541 120.300 0.156 0.000 2.402 213 Y HA 0.482 5.032 4.550 0.000 0.000 0.332 213 Y C -0.003 175.989 175.900 0.152 0.000 0.960 213 Y CA -0.563 57.612 58.100 0.125 0.000 1.228 213 Y CB 0.913 39.434 38.460 0.103 0.000 1.120 213 Y HN 0.606 nan 8.280 nan 0.000 0.491 214 R N 2.604 123.239 120.500 0.226 0.000 2.267 214 R HA 0.360 4.700 4.340 0.000 0.000 0.319 214 R C 0.206 176.634 176.300 0.213 0.000 1.067 214 R CA -0.017 56.214 56.100 0.219 0.000 0.936 214 R CB 0.508 30.902 30.300 0.156 0.000 1.006 214 R HN 0.666 nan 8.270 nan 0.000 0.452 215 V N 1.539 121.624 119.914 0.285 0.000 3.252 215 V HA 0.441 4.561 4.120 0.000 0.000 0.320 215 V C -0.631 175.570 176.094 0.178 0.000 1.459 215 V CA -0.468 61.978 62.300 0.243 0.000 1.095 215 V CB -0.273 31.685 31.823 0.225 0.000 0.997 215 V HN 0.454 nan 8.190 nan 0.000 0.469 216 F N 0.328 120.402 119.950 0.206 0.000 2.556 216 F HA 0.886 5.413 4.527 0.000 0.000 0.314 216 F C 1.159 177.035 175.800 0.127 0.000 1.106 216 F CA -0.043 58.067 58.000 0.184 0.000 0.911 216 F CB 2.214 41.278 39.000 0.106 0.000 1.190 216 F HN 0.104 nan 8.300 nan 0.000 0.448 217 G N 0.317 109.305 108.800 0.313 0.000 3.380 217 G HA2 0.175 4.136 3.960 0.000 0.000 0.188 217 G HA3 0.175 4.136 3.960 0.000 0.000 0.188 217 G C 0.441 175.451 174.900 0.184 0.000 1.892 217 G CA -0.109 45.108 45.100 0.194 0.000 0.912 217 G HN 0.512 nan 8.290 nan 0.000 0.609 218 S N -0.171 115.615 115.700 0.142 0.000 2.559 218 S HA 0.309 4.779 4.470 0.000 0.000 0.226 218 S C 0.849 175.502 174.600 0.087 0.000 1.000 218 S CA -0.099 58.162 58.200 0.101 0.000 0.948 218 S CB 0.408 63.652 63.200 0.072 0.000 0.870 218 S HN 0.381 nan 8.310 nan 0.000 0.497 219 K N 1.099 121.559 120.400 0.101 0.000 3.224 219 K HA 0.430 4.750 4.320 0.000 0.000 0.302 219 K C -0.369 176.202 176.600 -0.049 0.000 0.977 219 K CA -0.744 55.545 56.287 0.004 0.000 1.343 219 K CB 0.453 32.944 32.500 -0.016 0.000 3.431 219 K HN -0.111 nan 8.250 nan 0.000 1.096 220 K N 0.812 120.949 120.400 -0.439 0.000 2.210 220 K HA 0.292 4.612 4.320 0.000 0.000 0.236 220 K C -0.209 175.972 176.600 -0.700 0.000 1.016 220 K CA -0.451 55.455 56.287 -0.635 0.000 0.913 220 K CB 1.687 33.494 32.500 -1.154 0.000 1.141 220 K HN 0.266 nan 8.250 nan 0.000 0.462 221 T N 0.051 114.105 114.554 -0.833 0.000 2.937 221 T HA 0.237 4.587 4.350 0.000 0.000 0.283 221 T C -1.075 173.090 174.700 -0.891 0.000 1.012 221 T CA -0.698 60.840 62.100 -0.936 0.000 0.997 221 T CB 1.008 69.110 68.868 -1.276 0.000 1.136 221 T HN 0.307 nan 8.240 nan 0.000 0.551 222 E N 2.063 121.514 120.200 -1.248 0.000 2.199 222 E HA 0.319 4.669 4.350 0.000 0.000 0.269 222 E C 0.882 177.103 176.600 -0.632 0.000 0.899 222 E CA -0.497 55.270 56.400 -1.055 0.000 0.772 222 E CB 1.993 30.637 29.700 -1.760 0.000 1.155 222 E HN 0.583 nan 8.360 nan 0.000 0.408 223 L N 1.837 122.832 121.223 -0.379 0.000 2.191 223 L HA -0.157 4.183 4.340 0.000 0.000 0.212 223 L C 2.150 178.929 176.870 -0.152 0.000 1.103 223 L CA 0.903 55.613 54.840 -0.216 0.000 0.769 223 L CB -0.200 41.768 42.059 -0.151 0.000 0.908 223 L HN 0.473 nan 8.230 nan 0.000 0.438 224 L N -1.713 119.395 121.223 -0.192 0.000 2.141 224 L HA -0.183 4.157 4.340 0.000 0.000 0.209 224 L C 2.448 179.406 176.870 0.146 0.000 1.094 224 L CA 0.930 55.758 54.840 -0.021 0.000 0.763 224 L CB -0.512 41.553 42.059 0.011 0.000 0.908 224 L HN 0.417 nan 8.230 nan 0.000 0.437 225 W N -0.580 120.604 121.300 -0.193 0.000 2.388 225 W HA -0.052 4.608 4.660 -0.000 0.000 0.294 225 W C 2.399 178.909 176.519 -0.015 0.000 1.212 225 W CA 0.172 57.450 57.345 -0.113 0.000 1.271 225 W CB -1.407 27.918 29.460 -0.224 0.000 1.126 225 W HN -0.085 nan 8.180 nan 0.000 0.535 226 V N 0.752 120.744 119.914 0.131 0.000 2.343 226 V HA -0.304 3.816 4.120 0.000 0.000 0.247 226 V C 2.338 178.465 176.094 0.055 0.000 1.051 226 V CA 2.371 64.715 62.300 0.072 0.000 1.036 226 V CB -1.276 30.547 31.823 0.001 0.000 0.654 226 V HN 0.078 nan 8.190 nan 0.000 0.451 227 S N -0.624 115.103 115.700 0.045 0.000 2.368 227 S HA -0.229 4.241 4.470 0.000 0.000 0.224 227 S C 2.015 176.629 174.600 0.023 0.000 1.029 227 S CA 1.705 59.915 58.200 0.016 0.000 0.988 227 S CB -0.290 62.913 63.200 0.005 0.000 0.838 227 S HN 0.591 nan 8.310 nan 0.000 0.462 228 K N 1.414 121.879 120.400 0.108 0.000 2.097 228 K HA -0.031 4.289 4.320 0.000 0.000 0.206 228 K C 2.223 178.831 176.600 0.013 0.000 1.049 228 K CA 1.066 57.398 56.287 0.075 0.000 0.933 228 K CB -0.325 32.300 32.500 0.209 0.000 0.717 228 K HN 0.301 nan 8.250 nan 0.000 0.442 229 A N 1.210 124.059 122.820 0.049 0.000 1.902 229 A HA -0.151 4.169 4.320 0.000 0.000 0.217 229 A C 2.042 179.509 177.584 -0.195 0.000 1.181 229 A CA 1.451 53.462 52.037 -0.043 0.000 0.623 229 A CB -0.535 18.505 19.000 0.067 0.000 0.818 229 A HN 0.330 nan 8.150 nan 0.000 0.443 230 I N -0.608 119.902 120.570 -0.099 0.000 2.179 230 I HA -0.217 3.953 4.170 0.000 0.000 0.242 230 I C 2.379 178.444 176.117 -0.086 0.000 1.088 230 I CA 1.148 62.392 61.300 -0.094 0.000 1.357 230 I CB -0.370 37.610 38.000 -0.033 0.000 1.051 230 I HN 0.157 nan 8.210 nan 0.000 0.409 231 V N 0.460 120.318 119.914 -0.094 0.000 2.255 231 V HA -0.346 3.774 4.120 0.000 0.000 0.247 231 V C 2.495 178.548 176.094 -0.069 0.000 1.051 231 V CA 2.242 64.467 62.300 -0.125 0.000 1.018 231 V CB -0.709 30.914 31.823 -0.334 0.000 0.641 231 V HN 0.448 nan 8.190 nan 0.000 0.445 232 Q N 0.332 120.050 119.800 -0.136 0.000 2.084 232 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 232 Q C 2.106 177.982 176.000 -0.206 0.000 0.978 232 Q CA 2.170 57.898 55.803 -0.125 0.000 0.844 232 Q CB -0.631 28.046 28.738 -0.100 0.000 0.898 232 Q HN 0.609 nan 8.270 nan 0.000 0.426 233 A N 0.182 122.725 122.820 -0.463 0.000 1.902 233 A HA -0.058 4.262 4.320 0.000 0.000 0.217 233 A C 2.283 179.812 177.584 -0.091 0.000 1.181 233 A CA 1.910 53.685 52.037 -0.437 0.000 0.623 233 A CB -1.173 17.531 19.000 -0.495 0.000 0.818 233 A HN 0.519 nan 8.150 nan 0.000 0.443 234 A N 0.224 123.026 122.820 -0.030 0.000 1.877 234 A HA -0.186 4.134 4.320 0.000 0.000 0.216 234 A C 1.926 179.542 177.584 0.054 0.000 1.186 234 A CA 1.772 53.833 52.037 0.040 0.000 0.620 234 A CB -0.638 18.435 19.000 0.122 0.000 0.822 234 A HN 0.528 nan 8.150 nan 0.000 0.443 235 N N 0.731 119.489 118.700 0.097 0.000 2.166 235 N HA -0.123 4.617 4.740 0.000 0.000 0.186 235 N C 0.721 176.264 175.510 0.056 0.000 1.019 235 N CA 1.490 54.593 53.050 0.088 0.000 0.856 235 N CB -0.469 38.077 38.487 0.098 0.000 0.993 235 N HN 0.405 nan 8.380 nan 0.000 0.426 236 D N -0.297 120.140 120.400 0.062 0.000 2.378 236 D HA 0.066 4.706 4.640 0.000 0.000 0.227 236 D C 1.019 177.354 176.300 0.058 0.000 1.012 236 D CA 0.640 54.688 54.000 0.080 0.000 0.905 236 D CB -0.327 40.571 40.800 0.164 0.000 0.895 236 D HN 0.371 nan 8.370 nan 0.000 0.532 237 G N 0.995 109.819 108.800 0.040 0.000 2.137 237 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 237 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 237 G C -0.053 174.867 174.900 0.033 0.000 1.002 237 G CA -0.444 44.671 45.100 0.024 0.000 0.702 237 G HN 0.244 nan 8.290 nan 0.000 0.515 238 N N 0.627 119.357 118.700 0.051 0.000 2.401 238 N HA 0.189 4.929 4.740 0.000 0.000 0.255 238 N C 1.303 176.836 175.510 0.040 0.000 1.110 238 N CA -0.031 53.058 53.050 0.064 0.000 0.949 238 N CB 0.848 39.402 38.487 0.111 0.000 1.110 238 N HN 0.513 nan 8.380 nan 0.000 0.490 239 Q N 0.511 120.330 119.800 0.033 0.000 2.435 239 Q HA 0.064 4.404 4.340 0.000 0.000 0.207 239 Q C -0.086 175.927 176.000 0.022 0.000 0.956 239 Q CA 0.648 56.462 55.803 0.019 0.000 0.917 239 Q CB 0.587 29.333 28.738 0.012 0.000 0.997 239 Q HN 0.338 nan 8.270 nan 0.000 0.497 240 V N 1.452 121.390 119.914 0.039 0.000 2.531 240 V HA 0.386 4.506 4.120 0.000 0.000 0.301 240 V C -0.513 175.615 176.094 0.056 0.000 1.034 240 V CA -0.522 61.802 62.300 0.040 0.000 0.865 240 V CB 1.904 33.753 31.823 0.043 0.000 0.995 240 V HN 0.076 nan 8.190 nan 0.000 0.424 241 I N 4.033 124.630 120.570 0.045 0.000 2.411 241 I HA 0.384 4.554 4.170 0.000 0.000 0.284 241 I C -0.260 175.890 176.117 0.054 0.000 1.012 241 I CA -0.340 60.991 61.300 0.052 0.000 1.119 241 I CB 1.598 39.612 38.000 0.023 0.000 1.261 241 I HN 0.622 nan 8.210 nan 0.000 0.448 242 N N 7.241 125.986 118.700 0.075 0.000 2.422 242 N HA 0.543 5.283 4.740 0.000 0.000 0.266 242 N C -1.116 174.443 175.510 0.082 0.000 1.007 242 N CA -0.298 52.793 53.050 0.069 0.000 0.941 242 N CB 0.908 39.434 38.487 0.065 0.000 1.115 242 N HN 0.472 nan 8.380 nan 0.000 0.492 243 I N 2.846 123.456 120.570 0.068 0.000 2.420 243 I HA 0.174 4.344 4.170 0.000 0.000 0.282 243 I C 0.290 176.456 176.117 0.081 0.000 1.019 243 I CA -0.320 61.028 61.300 0.079 0.000 1.130 243 I CB 1.712 39.742 38.000 0.051 0.000 1.262 243 I HN 0.561 nan 8.210 nan 0.000 0.454 244 S N 3.404 119.177 115.700 0.121 0.000 2.548 244 S HA 0.131 4.601 4.470 0.000 0.000 0.215 244 S C 0.658 175.328 174.600 0.118 0.000 0.976 244 S CA -0.082 58.201 58.200 0.140 0.000 0.908 244 S CB 0.230 63.563 63.200 0.221 0.000 0.781 244 S HN 0.370 nan 8.310 nan 0.000 0.519 245 V N 2.226 122.212 119.914 0.120 0.000 2.530 245 V HA 0.606 4.726 4.120 0.000 0.000 0.282 245 V C 0.701 176.812 176.094 0.029 0.000 1.048 245 V CA -0.181 62.179 62.300 0.100 0.000 0.997 245 V CB 0.881 32.818 31.823 0.190 0.000 0.987 245 V HN 0.328 nan 8.190 nan 0.000 0.477 246 G N 2.731 111.522 108.800 -0.016 0.000 2.574 246 G HA2 0.669 4.630 3.960 0.000 0.000 0.299 246 G HA3 0.669 4.630 3.960 0.000 0.000 0.299 246 G C -1.107 173.711 174.900 -0.137 0.000 1.298 246 G CA -0.478 44.569 45.100 -0.089 0.000 0.952 246 G HN 0.752 nan 8.290 nan 0.000 0.477 247 S N -1.015 114.555 115.700 -0.217 0.000 2.550 247 S HA 0.640 5.110 4.470 0.000 0.000 0.270 247 S C -1.943 172.472 174.600 -0.308 0.000 1.145 247 S CA -0.590 57.490 58.200 -0.200 0.000 0.852 247 S CB 1.114 64.253 63.200 -0.101 0.000 1.119 247 S HN 0.428 nan 8.310 nan 0.000 0.465 248 Y N 2.540 122.835 120.300 -0.009 0.000 2.335 248 Y HA 0.618 5.168 4.550 0.000 0.000 0.339 248 Y C 0.220 176.101 175.900 -0.032 0.000 0.987 248 Y CA -0.470 57.622 58.100 -0.013 0.000 1.140 248 Y CB 1.110 39.558 38.460 -0.020 0.000 1.173 248 Y HN 0.553 nan 8.280 nan 0.000 0.486 249 I N 4.485 125.115 120.570 0.099 0.000 2.569 249 I HA 0.466 4.636 4.170 0.000 0.000 0.296 249 I C -0.940 175.150 176.117 -0.044 0.000 1.028 249 I CA -0.984 60.333 61.300 0.028 0.000 1.082 249 I CB 1.342 39.380 38.000 0.063 0.000 1.264 249 I HN 0.511 nan 8.210 nan 0.000 0.429 250 I N 7.587 128.072 120.570 -0.140 0.000 2.352 250 I HA 0.226 4.396 4.170 0.000 0.000 0.290 250 I C -0.831 175.141 176.117 -0.241 0.000 1.036 250 I CA -0.339 60.778 61.300 -0.305 0.000 1.336 250 I CB 1.214 38.932 38.000 -0.470 0.000 1.407 250 I HN 0.320 nan 8.210 nan 0.000 0.497 251 L N 7.208 128.279 121.223 -0.254 0.000 2.386 251 L HA 0.527 4.867 4.340 0.000 0.000 0.271 251 L C -1.044 175.695 176.870 -0.218 0.000 0.993 251 L CA -0.109 54.573 54.840 -0.263 0.000 0.819 251 L CB 1.870 43.701 42.059 -0.381 0.000 1.294 251 L HN 0.398 nan 8.230 nan 0.000 0.414 252 D N 3.009 123.290 120.400 -0.199 0.000 2.404 252 D HA 0.262 4.902 4.640 0.000 0.000 0.267 252 D C 0.390 176.575 176.300 -0.192 0.000 1.194 252 D CA -0.192 53.723 54.000 -0.141 0.000 0.910 252 D CB 0.935 41.689 40.800 -0.077 0.000 1.090 252 D HN 0.564 nan 8.370 nan 0.000 0.511 253 K N 0.982 121.270 120.400 -0.188 0.000 2.360 253 K HA -0.049 4.271 4.320 0.000 0.000 0.201 253 K C 1.043 177.477 176.600 -0.277 0.000 1.046 253 K CA 0.587 56.753 56.287 -0.201 0.000 0.945 253 K CB 0.337 32.762 32.500 -0.124 0.000 0.750 253 K HN 0.232 nan 8.250 nan 0.000 0.464 254 N N 0.992 119.558 118.700 -0.224 0.000 2.416 254 N HA -0.083 4.657 4.740 0.000 0.000 0.177 254 N C 0.005 175.296 175.510 -0.366 0.000 1.036 254 N CA 0.712 53.633 53.050 -0.214 0.000 0.901 254 N CB 0.008 38.457 38.487 -0.064 0.000 0.976 254 N HN 0.143 nan 8.380 nan 0.000 0.444 255 D N 0.272 120.475 120.400 -0.328 0.000 2.280 255 D HA 0.091 4.731 4.640 0.000 0.000 0.243 255 D C 0.228 176.338 176.300 -0.316 0.000 1.129 255 D CA -0.031 53.841 54.000 -0.213 0.000 0.848 255 D CB 0.388 41.143 40.800 -0.074 0.000 1.107 255 D HN 0.162 nan 8.370 nan 0.000 0.471 256 H N 2.726 121.846 119.070 0.083 0.000 2.592 256 H HA 0.077 4.633 4.556 0.000 0.000 0.279 256 H C 0.346 175.785 175.328 0.185 0.000 1.089 256 H CA -0.168 55.961 56.048 0.134 0.000 1.150 256 H CB 0.460 30.283 29.762 0.102 0.000 1.575 256 H HN 0.554 nan 8.280 nan 0.000 0.547 257 Q N 0.476 120.417 119.800 0.234 0.000 2.382 257 Q HA 0.148 4.488 4.340 0.000 0.000 0.229 257 Q C 0.205 176.376 176.000 0.285 0.000 1.006 257 Q CA -0.141 55.794 55.803 0.221 0.000 0.916 257 Q CB 1.188 30.032 28.738 0.176 0.000 1.235 257 Q HN -0.157 nan 8.270 nan 0.000 0.512 258 T N 0.636 115.330 114.554 0.234 0.000 2.668 258 T HA -0.077 4.273 4.350 0.000 0.000 0.262 258 T C 0.081 174.948 174.700 0.278 0.000 1.045 258 T CA 0.919 63.160 62.100 0.234 0.000 1.152 258 T CB -0.197 68.762 68.868 0.153 0.000 0.864 258 T HN 0.499 nan 8.240 nan 0.000 0.419 259 F N 3.982 124.017 119.950 0.142 0.000 2.438 259 F HA 0.349 4.876 4.527 -0.000 0.000 0.360 259 F C 0.543 176.416 175.800 0.121 0.000 1.118 259 F CA -0.983 57.093 58.000 0.126 0.000 1.164 259 F CB 0.184 39.236 39.000 0.086 0.000 1.131 259 F HN -0.098 nan 8.300 nan 0.000 0.527 260 R N 4.416 124.938 120.500 0.037 0.000 2.720 260 R HA 0.373 4.713 4.340 0.000 0.000 0.272 260 R C 0.275 176.641 176.300 0.110 0.000 0.991 260 R CA -1.032 55.119 56.100 0.085 0.000 1.010 260 R CB 1.291 31.574 30.300 -0.028 0.000 1.141 260 R HN 0.427 nan 8.270 nan 0.000 0.494 261 K N 0.321 120.796 120.400 0.124 0.000 2.358 261 K HA 0.032 4.352 4.320 0.000 0.000 0.197 261 K C -0.028 176.606 176.600 0.058 0.000 1.025 261 K CA 0.291 56.658 56.287 0.134 0.000 1.104 261 K CB 0.052 32.640 32.500 0.148 0.000 0.855 261 K HN 0.582 nan 8.250 nan 0.000 0.531 262 D N -0.107 120.288 120.400 -0.007 0.000 2.567 262 D HA 0.087 4.727 4.640 0.000 0.000 0.275 262 D C -0.234 176.016 176.300 -0.082 0.000 1.195 262 D CA -0.624 53.335 54.000 -0.068 0.000 1.087 262 D CB 0.307 41.037 40.800 -0.116 0.000 1.165 262 D HN -0.060 nan 8.370 nan 0.000 0.609 263 E N -1.325 118.815 120.200 -0.101 0.000 2.723 263 E HA 0.096 4.447 4.350 0.000 0.000 0.219 263 E C 0.529 177.092 176.600 -0.062 0.000 1.060 263 E CA -0.312 56.045 56.400 -0.072 0.000 1.291 263 E CB 0.823 30.488 29.700 -0.057 0.000 1.265 263 E HN 0.228 nan 8.360 nan 0.000 0.438 264 K N 0.454 120.780 120.400 -0.124 0.000 2.063 264 K HA -0.150 4.170 4.320 0.000 0.000 0.208 264 K C 1.553 178.102 176.600 -0.085 0.000 1.048 264 K CA 1.518 57.700 56.287 -0.175 0.000 0.928 264 K CB -0.348 31.919 32.500 -0.388 0.000 0.713 264 K HN 0.106 nan 8.250 nan 0.000 0.442 265 V N 0.951 120.829 119.914 -0.060 0.000 2.295 265 V HA -0.228 3.892 4.120 0.000 0.000 0.246 265 V C 2.090 178.194 176.094 0.017 0.000 1.049 265 V CA 2.234 64.539 62.300 0.009 0.000 1.024 265 V CB -0.582 31.263 31.823 0.036 0.000 0.648 265 V HN 0.357 nan 8.190 nan 0.000 0.447 266 E N -0.863 119.340 120.200 0.004 0.000 2.077 266 E HA -0.215 4.135 4.350 0.000 0.000 0.193 266 E C 1.960 178.562 176.600 0.003 0.000 0.989 266 E CA 1.510 57.903 56.400 -0.012 0.000 0.800 266 E CB -0.475 29.203 29.700 -0.037 0.000 0.746 266 E HN 0.740 nan 8.360 nan 0.000 0.452 267 Y N 1.545 121.801 120.300 -0.074 0.000 2.097 267 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 267 Y C 1.626 177.498 175.900 -0.047 0.000 1.152 267 Y CA 1.963 60.024 58.100 -0.065 0.000 1.136 267 Y CB -0.044 38.367 38.460 -0.081 0.000 0.975 267 Y HN 0.009 nan 8.280 nan 0.000 0.498 268 D N 0.043 120.538 120.400 0.158 0.000 2.117 268 D HA -0.194 4.446 4.640 0.000 0.000 0.197 268 D C 2.282 178.582 176.300 -0.001 0.000 0.987 268 D CA 1.450 55.505 54.000 0.092 0.000 0.829 268 D CB -0.719 40.141 40.800 0.100 0.000 0.961 268 D HN 0.486 nan 8.370 nan 0.000 0.460 269 A N 0.674 123.486 122.820 -0.014 0.000 1.865 269 A HA -0.175 4.145 4.320 0.000 0.000 0.217 269 A C 2.145 179.693 177.584 -0.060 0.000 1.191 269 A CA 1.236 53.254 52.037 -0.032 0.000 0.623 269 A CB -0.854 18.134 19.000 -0.019 0.000 0.826 269 A HN 0.240 nan 8.150 nan 0.000 0.444 270 L N -0.580 120.582 121.223 -0.101 0.000 2.017 270 L HA -0.170 4.170 4.340 0.000 0.000 0.208 270 L C 2.563 179.346 176.870 -0.144 0.000 1.073 270 L CA 2.730 57.492 54.840 -0.131 0.000 0.745 270 L CB -0.881 41.068 42.059 -0.183 0.000 0.894 270 L HN 0.527 nan 8.230 nan 0.000 0.432 271 Q N -0.103 119.569 119.800 -0.213 0.000 2.084 271 Q HA -0.229 4.112 4.340 0.000 0.000 0.202 271 Q C 2.165 178.135 176.000 -0.050 0.000 0.978 271 Q CA 1.977 57.681 55.803 -0.163 0.000 0.844 271 Q CB -0.144 28.483 28.738 -0.185 0.000 0.898 271 Q HN 0.489 nan 8.270 nan 0.000 0.426 272 K N -0.550 119.835 120.400 -0.024 0.000 2.148 272 K HA -0.024 4.296 4.320 0.000 0.000 0.204 272 K C 2.001 178.625 176.600 0.040 0.000 1.050 272 K CA 0.929 57.228 56.287 0.020 0.000 0.942 272 K CB -0.180 32.332 32.500 0.019 0.000 0.724 272 K HN 0.288 nan 8.250 nan 0.000 0.446 273 A N 1.425 124.245 122.820 -0.001 0.000 1.898 273 A HA -0.119 4.201 4.320 0.000 0.000 0.216 273 A C 2.087 179.707 177.584 0.060 0.000 1.181 273 A CA 1.166 53.209 52.037 0.010 0.000 0.620 273 A CB -0.499 18.482 19.000 -0.032 0.000 0.819 273 A HN 0.156 nan 8.150 nan 0.000 0.442 274 I N 0.120 120.701 120.570 0.017 0.000 2.286 274 I HA -0.235 3.935 4.170 0.000 0.000 0.248 274 I C 1.882 178.023 176.117 0.040 0.000 1.115 274 I CA 1.097 62.407 61.300 0.017 0.000 1.392 274 I CB -0.397 37.592 38.000 -0.019 0.000 1.065 274 I HN 0.295 nan 8.210 nan 0.000 0.418 275 N N 0.114 118.845 118.700 0.050 0.000 2.270 275 N HA -0.188 4.552 4.740 0.000 0.000 0.181 275 N C 1.732 177.285 175.510 0.072 0.000 1.016 275 N CA 0.977 54.058 53.050 0.051 0.000 0.870 275 N CB -0.454 38.062 38.487 0.048 0.000 0.979 275 N HN 0.377 nan 8.380 nan 0.000 0.431 276 Y N 1.724 122.015 120.300 -0.014 0.000 2.181 276 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 276 Y C 2.273 178.161 175.900 -0.019 0.000 1.146 276 Y CA 1.736 59.827 58.100 -0.014 0.000 1.164 276 Y CB -0.345 38.104 38.460 -0.019 0.000 0.982 276 Y HN 0.072 nan 8.280 nan 0.000 0.515 277 A N 0.450 123.348 122.820 0.130 0.000 1.883 277 A HA -0.255 4.065 4.320 0.000 0.000 0.217 277 A C 2.294 179.854 177.584 -0.040 0.000 1.186 277 A CA 2.046 54.106 52.037 0.039 0.000 0.624 277 A CB -0.842 18.190 19.000 0.053 0.000 0.822 277 A HN 0.546 nan 8.150 nan 0.000 0.444 278 K N -0.021 120.365 120.400 -0.024 0.000 2.063 278 K HA -0.211 4.109 4.320 0.000 0.000 0.208 278 K C 2.150 178.709 176.600 -0.069 0.000 1.048 278 K CA 1.892 58.160 56.287 -0.033 0.000 0.928 278 K CB -0.217 32.276 32.500 -0.011 0.000 0.713 278 K HN 0.435 nan 8.250 nan 0.000 0.442 279 K N 0.434 120.770 120.400 -0.107 0.000 2.211 279 K HA -0.114 4.206 4.320 0.000 0.000 0.204 279 K C 0.965 177.456 176.600 -0.183 0.000 1.047 279 K CA 1.224 57.423 56.287 -0.146 0.000 0.935 279 K CB 0.199 32.582 32.500 -0.194 0.000 0.728 279 K HN 0.013 nan 8.250 nan 0.000 0.452 280 K N 0.992 121.260 120.400 -0.220 0.000 2.437 280 K HA 0.036 4.356 4.320 0.000 0.000 0.198 280 K C -0.263 176.273 176.600 -0.106 0.000 1.024 280 K CA 0.102 56.277 56.287 -0.186 0.000 1.148 280 K CB 0.713 33.082 32.500 -0.218 0.000 0.860 280 K HN 0.080 nan 8.250 nan 0.000 0.515 281 K N -0.087 120.261 120.400 -0.087 0.000 3.167 281 K HA -0.100 4.220 4.320 0.000 0.000 0.272 281 K C -0.527 176.048 176.600 -0.041 0.000 1.137 281 K CA 0.381 56.632 56.287 -0.061 0.000 0.800 281 K CB -2.624 29.834 32.500 -0.071 0.000 1.253 281 K HN 0.070 nan 8.250 nan 0.000 0.497 282 S N 0.223 115.902 115.700 -0.035 0.000 2.593 282 S HA 0.717 5.187 4.470 0.000 0.000 0.297 282 S C 0.596 175.189 174.600 -0.011 0.000 1.112 282 S CA -0.849 57.342 58.200 -0.016 0.000 1.043 282 S CB 1.837 65.033 63.200 -0.007 0.000 1.054 282 S HN 0.237 nan 8.310 nan 0.000 0.516 283 I N 1.858 122.426 120.570 -0.003 0.000 2.377 283 I HA 0.387 4.557 4.170 0.000 0.000 0.293 283 I C -0.839 175.281 176.117 0.006 0.000 0.987 283 I CA -0.821 60.476 61.300 -0.004 0.000 1.185 283 I CB 1.625 39.618 38.000 -0.012 0.000 1.341 283 I HN 0.207 nan 8.210 nan 0.000 0.455 284 V N 7.175 127.093 119.914 0.007 0.000 2.370 284 V HA 0.308 4.428 4.120 0.000 0.000 0.279 284 V C -0.018 176.085 176.094 0.015 0.000 1.029 284 V CA -0.581 61.726 62.300 0.011 0.000 0.870 284 V CB 1.630 33.456 31.823 0.006 0.000 0.984 284 V HN 0.401 nan 8.190 nan 0.000 0.451 285 V N 4.459 124.385 119.914 0.021 0.000 2.417 285 V HA 0.866 4.986 4.120 0.000 0.000 0.291 285 V C 0.293 176.399 176.094 0.020 0.000 1.024 285 V CA -0.406 61.909 62.300 0.025 0.000 0.861 285 V CB 1.391 33.234 31.823 0.033 0.000 0.985 285 V HN 0.963 nan 8.190 nan 0.000 0.436 286 A N 3.708 126.531 122.820 0.005 0.000 2.435 286 A HA 0.944 5.264 4.320 0.000 0.000 0.304 286 A C -0.076 177.503 177.584 -0.009 0.000 1.064 286 A CA -0.440 51.594 52.037 -0.004 0.000 0.727 286 A CB 1.646 20.628 19.000 -0.030 0.000 1.284 286 A HN 1.311 nan 8.150 nan 0.000 0.415 287 A N 1.053 123.881 122.820 0.013 0.000 2.363 287 A HA 0.651 4.971 4.320 0.000 0.000 0.270 287 A C 0.776 178.374 177.584 0.023 0.000 1.121 287 A CA 0.285 52.341 52.037 0.032 0.000 0.800 287 A CB -0.043 18.995 19.000 0.063 0.000 1.052 287 A HN 2.223 nan 8.150 nan 0.000 0.493 288 A N 2.139 124.989 122.820 0.051 0.000 2.386 288 A HA 0.559 4.879 4.320 0.000 0.000 0.246 288 A C 1.054 178.740 177.584 0.171 0.000 1.089 288 A CA 0.241 52.365 52.037 0.145 0.000 0.790 288 A CB -0.275 18.874 19.000 0.248 0.000 1.042 288 A HN 1.731 nan 8.150 nan 0.000 0.497 289 G N -0.414 108.508 108.800 0.203 0.000 2.684 289 G HA2 0.299 4.259 3.960 0.000 0.000 0.255 289 G HA3 0.299 4.259 3.960 0.000 0.000 0.255 289 G C 0.192 175.218 174.900 0.211 0.000 1.219 289 G CA -0.452 44.730 45.100 0.137 0.000 0.901 289 G HN 0.730 nan 8.290 nan 0.000 0.548 290 N N 0.038 118.860 118.700 0.204 0.000 2.467 290 N HA 0.098 4.838 4.740 0.000 0.000 0.278 290 N C -0.422 175.237 175.510 0.249 0.000 1.306 290 N CA -0.091 53.105 53.050 0.243 0.000 0.905 290 N CB 1.014 39.556 38.487 0.091 0.000 1.236 290 N HN 0.459 nan 8.380 nan 0.000 0.509 291 D N -0.289 120.254 120.400 0.238 0.000 2.440 291 D HA 0.106 4.746 4.640 0.000 0.000 0.216 291 D C 1.087 177.477 176.300 0.151 0.000 1.150 291 D CA -0.007 54.097 54.000 0.173 0.000 0.832 291 D CB 0.872 41.750 40.800 0.131 0.000 0.992 291 D HN 0.316 nan 8.370 nan 0.000 0.502 292 G N 2.632 111.553 108.800 0.201 0.000 2.249 292 G HA2 -0.278 3.682 3.960 0.000 0.000 0.273 292 G HA3 -0.278 3.682 3.960 0.000 0.000 0.273 292 G C 0.431 175.430 174.900 0.165 0.000 1.036 292 G CA 0.669 45.892 45.100 0.205 0.000 0.824 292 G HN 0.525 nan 8.290 nan 0.000 0.504 293 I N -2.945 117.635 120.570 0.016 0.000 2.493 293 I HA 0.624 4.794 4.170 0.000 0.000 0.298 293 I C -0.453 175.281 176.117 -0.638 0.000 0.998 293 I CA -1.317 59.870 61.300 -0.189 0.000 1.137 293 I CB 1.953 39.875 38.000 -0.130 0.000 1.310 293 I HN -0.050 nan 8.210 nan 0.000 0.445 294 D N 5.483 125.355 120.400 -0.880 0.000 2.338 294 D HA 0.060 4.700 4.640 0.000 0.000 0.255 294 D C 1.289 177.226 176.300 -0.605 0.000 1.237 294 D CA -0.281 53.019 54.000 -1.167 0.000 0.883 294 D CB 1.712 42.068 40.800 -0.740 0.000 1.087 294 D HN 0.578 nan 8.370 nan 0.000 0.485 295 V N 2.219 121.750 119.914 -0.638 0.000 3.186 295 V HA -0.115 4.005 4.120 0.000 0.000 0.270 295 V C 1.262 177.204 176.094 -0.252 0.000 1.149 295 V CA 0.923 62.955 62.300 -0.447 0.000 1.160 295 V CB -0.517 30.902 31.823 -0.672 0.000 0.758 295 V HN 0.399 nan 8.190 nan 0.000 0.516 296 N N 0.838 119.403 118.700 -0.225 0.000 2.467 296 N HA 0.002 4.742 4.740 0.000 0.000 0.184 296 N C 0.477 175.930 175.510 -0.094 0.000 1.106 296 N CA 0.745 53.727 53.050 -0.114 0.000 0.892 296 N CB -0.132 38.312 38.487 -0.071 0.000 0.969 296 N HN 0.612 nan 8.380 nan 0.000 0.454 297 D N 1.258 121.583 120.400 -0.126 0.000 2.494 297 D HA 0.116 4.756 4.640 0.000 0.000 0.217 297 D C 0.824 177.077 176.300 -0.077 0.000 1.153 297 D CA -0.155 53.790 54.000 -0.091 0.000 0.954 297 D CB 0.391 41.131 40.800 -0.101 0.000 1.034 297 D HN -0.029 nan 8.370 nan 0.000 0.518 298 K N 1.639 122.008 120.400 -0.051 0.000 2.152 298 K HA -0.194 4.126 4.320 0.000 0.000 0.206 298 K C 1.679 178.263 176.600 -0.027 0.000 1.048 298 K CA 1.073 57.340 56.287 -0.033 0.000 0.933 298 K CB 0.248 32.739 32.500 -0.015 0.000 0.721 298 K HN 0.515 nan 8.250 nan 0.000 0.447 299 Q N 0.759 120.541 119.800 -0.030 0.000 2.084 299 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 299 Q C 2.095 178.070 176.000 -0.042 0.000 0.978 299 Q CA 1.409 57.196 55.803 -0.027 0.000 0.844 299 Q CB -0.058 28.663 28.738 -0.028 0.000 0.898 299 Q HN 0.207 nan 8.270 nan 0.000 0.426 300 K N 0.692 121.056 120.400 -0.061 0.000 2.155 300 K HA -0.063 4.257 4.320 0.000 0.000 0.203 300 K C 1.899 178.431 176.600 -0.113 0.000 1.052 300 K CA 0.488 56.726 56.287 -0.081 0.000 0.948 300 K CB 0.085 32.534 32.500 -0.084 0.000 0.728 300 K HN 0.112 nan 8.250 nan 0.000 0.448 301 L N 0.731 121.893 121.223 -0.102 0.000 2.056 301 L HA -0.174 4.166 4.340 0.000 0.000 0.207 301 L C 2.240 179.045 176.870 -0.109 0.000 1.078 301 L CA 1.355 56.126 54.840 -0.115 0.000 0.749 301 L CB -0.247 41.789 42.059 -0.038 0.000 0.901 301 L HN 0.146 nan 8.230 nan 0.000 0.433 302 K N -0.311 120.065 120.400 -0.039 0.000 2.103 302 K HA -0.226 4.094 4.320 0.000 0.000 0.207 302 K C 1.922 178.515 176.600 -0.011 0.000 1.048 302 K CA 1.144 57.445 56.287 0.025 0.000 0.930 302 K CB -0.232 32.313 32.500 0.075 0.000 0.716 302 K HN 0.084 nan 8.250 nan 0.000 0.444 303 L N 1.414 122.600 121.223 -0.062 0.000 2.362 303 L HA -0.143 4.197 4.340 0.000 0.000 0.219 303 L C 1.841 178.635 176.870 -0.126 0.000 1.134 303 L CA 1.524 56.319 54.840 -0.075 0.000 0.807 303 L CB -0.250 41.763 42.059 -0.077 0.000 0.927 303 L HN 0.142 nan 8.230 nan 0.000 0.447 304 Q N -0.371 119.291 119.800 -0.230 0.000 2.436 304 Q HA 0.010 4.350 4.340 0.000 0.000 0.209 304 Q C 0.844 176.731 176.000 -0.188 0.000 0.965 304 Q CA 0.663 56.254 55.803 -0.353 0.000 0.910 304 Q CB 0.147 28.332 28.738 -0.921 0.000 0.980 304 Q HN 0.413 nan 8.270 nan 0.000 0.491 305 R N 1.150 121.598 120.500 -0.086 0.000 2.616 305 R HA 0.026 4.366 4.340 0.000 0.000 0.427 305 R C -0.141 176.189 176.300 0.051 0.000 1.030 305 R CA -0.027 56.070 56.100 -0.005 0.000 1.133 305 R CB 0.347 30.650 30.300 0.005 0.000 1.444 305 R HN 0.202 nan 8.270 nan 0.000 0.578 306 E N 0.542 120.753 120.200 0.019 0.000 2.068 306 E HA -0.298 4.052 4.350 0.000 0.000 0.192 306 E C -1.164 175.481 176.600 0.075 0.000 1.358 306 E CA 0.892 57.307 56.400 0.026 0.000 0.696 306 E CB -2.387 27.314 29.700 0.002 0.000 1.065 306 E HN 0.460 nan 8.360 nan 0.000 0.327 307 Y N 1.503 121.780 120.300 -0.038 0.000 2.335 307 Y HA 0.284 4.834 4.550 0.000 0.000 0.339 307 Y C 0.557 176.440 175.900 -0.028 0.000 0.987 307 Y CA -0.843 57.240 58.100 -0.027 0.000 1.140 307 Y CB 1.120 39.566 38.460 -0.024 0.000 1.173 307 Y HN 0.167 nan 8.280 nan 0.000 0.486 308 Q N 5.256 124.768 119.800 -0.480 0.000 2.490 308 Q HA 0.387 4.727 4.340 0.000 0.000 0.397 308 Q C -0.231 175.406 176.000 -0.604 0.000 0.937 308 Q CA -0.328 55.221 55.803 -0.424 0.000 1.108 308 Q CB 0.754 29.371 28.738 -0.201 0.000 1.336 308 Q HN 0.846 nan 8.270 nan 0.000 0.410 309 G N 1.042 109.093 108.800 -1.248 0.000 2.568 309 G HA2 0.234 4.194 3.960 0.000 0.000 0.293 309 G HA3 0.234 4.194 3.960 0.000 0.000 0.293 309 G C 0.390 175.123 174.900 -0.279 0.000 1.347 309 G CA -0.626 44.011 45.100 -0.772 0.000 1.039 309 G HN 0.203 nan 8.290 nan 0.000 0.523 310 N N -0.331 118.343 118.700 -0.044 0.000 2.467 310 N HA 0.066 4.806 4.740 0.000 0.000 0.184 310 N C 1.430 177.006 175.510 0.110 0.000 1.106 310 N CA 0.551 53.616 53.050 0.026 0.000 0.892 310 N CB 0.168 38.663 38.487 0.014 0.000 0.969 310 N HN 0.501 nan 8.380 nan 0.000 0.454 311 G N -0.029 108.938 108.800 0.278 0.000 2.514 311 G HA2 0.248 4.208 3.960 0.000 0.000 0.245 311 G HA3 0.248 4.208 3.960 0.000 0.000 0.245 311 G C -0.364 174.644 174.900 0.180 0.000 1.488 311 G CA -0.171 45.049 45.100 0.199 0.000 1.063 311 G HN 0.222 nan 8.290 nan 0.000 0.557 312 E N -2.479 117.725 120.200 0.007 0.000 2.413 312 E HA 0.492 4.842 4.350 0.000 0.000 0.277 312 E C -1.697 174.835 176.600 -0.114 0.000 0.958 312 E CA -0.732 55.659 56.400 -0.015 0.000 0.779 312 E CB 2.388 32.070 29.700 -0.029 0.000 1.278 312 E HN 0.235 nan 8.360 nan 0.000 0.456 313 V N 2.783 122.665 119.914 -0.054 0.000 2.483 313 V HA 0.485 4.605 4.120 0.000 0.000 0.295 313 V C -0.485 175.634 176.094 0.041 0.000 1.035 313 V CA -0.565 61.712 62.300 -0.038 0.000 0.896 313 V CB 1.644 33.457 31.823 -0.017 0.000 0.986 313 V HN 0.570 nan 8.190 nan 0.000 0.447 314 K N 2.184 122.636 120.400 0.087 0.000 2.378 314 K HA 0.388 4.708 4.320 0.000 0.000 0.252 314 K C -1.283 175.403 176.600 0.144 0.000 0.931 314 K CA -0.861 55.505 56.287 0.131 0.000 0.794 314 K CB 2.238 34.834 32.500 0.160 0.000 1.181 314 K HN 0.680 nan 8.250 nan 0.000 0.425 315 D N 3.007 123.477 120.400 0.118 0.000 2.336 315 D HA 0.183 4.823 4.640 0.000 0.000 0.249 315 D C -0.760 175.536 176.300 -0.006 0.000 1.213 315 D CA -0.294 53.661 54.000 -0.074 0.000 0.870 315 D CB 0.650 41.436 40.800 -0.024 0.000 1.076 315 D HN 0.272 nan 8.370 nan 0.000 0.483 316 V N 2.350 122.216 119.914 -0.080 0.000 2.914 316 V HA 0.672 4.792 4.120 0.000 0.000 0.314 316 V C -2.196 173.839 176.094 -0.100 0.000 1.084 316 V CA -1.748 60.512 62.300 -0.067 0.000 0.963 316 V CB 2.183 33.956 31.823 -0.082 0.000 1.025 316 V HN 0.298 nan 8.190 nan 0.000 0.432 317 P HA 0.154 nan 4.420 nan 0.000 0.249 317 P C 1.270 178.529 177.300 -0.068 0.000 1.229 317 P CA 0.952 63.996 63.100 -0.093 0.000 0.788 317 P CB 0.489 32.137 31.700 -0.087 0.000 1.072 318 A N 1.660 124.446 122.820 -0.057 0.000 1.958 318 A HA -0.203 4.117 4.320 0.000 0.000 0.221 318 A C 2.206 179.714 177.584 -0.127 0.000 1.178 318 A CA 2.467 54.433 52.037 -0.119 0.000 0.642 318 A CB -1.407 17.548 19.000 -0.075 0.000 0.816 318 A HN 0.416 nan 8.150 nan 0.000 0.453 319 S N -1.748 113.998 115.700 0.076 0.000 2.577 319 S HA 0.439 4.909 4.470 0.000 0.000 0.219 319 S C 0.595 175.257 174.600 0.104 0.000 0.962 319 S CA -0.369 57.934 58.200 0.172 0.000 0.921 319 S CB -0.358 63.019 63.200 0.296 0.000 0.789 319 S HN 0.449 nan 8.310 nan 0.000 0.497 320 M N 2.058 121.672 119.600 0.024 0.000 2.267 320 M HA 0.331 4.811 4.480 0.000 0.000 0.303 320 M C -0.441 175.870 176.300 0.020 0.000 1.164 320 M CA -0.599 54.703 55.300 0.003 0.000 1.060 320 M CB 0.389 32.925 32.600 -0.105 0.000 1.455 320 M HN 0.061 nan 8.290 nan 0.000 0.483 321 D N 1.715 122.133 120.400 0.031 0.000 2.399 321 D HA 0.069 4.709 4.640 0.000 0.000 0.241 321 D C 0.004 176.320 176.300 0.025 0.000 1.133 321 D CA 0.548 54.572 54.000 0.042 0.000 0.890 321 D CB 0.252 41.083 40.800 0.052 0.000 1.201 321 D HN 0.521 nan 8.370 nan 0.000 0.432 322 N N -0.198 118.525 118.700 0.039 0.000 2.754 322 N HA -0.149 4.591 4.740 0.000 0.000 0.248 322 N C -1.205 174.320 175.510 0.025 0.000 1.093 322 N CA 0.358 53.429 53.050 0.035 0.000 0.699 322 N CB -1.129 37.373 38.487 0.025 0.000 1.016 322 N HN 0.119 nan 8.380 nan 0.000 0.552 323 V N 0.440 120.371 119.914 0.028 0.000 2.656 323 V HA 0.403 4.523 4.120 0.000 0.000 0.307 323 V C 0.475 176.595 176.094 0.043 0.000 1.051 323 V CA -0.863 61.445 62.300 0.014 0.000 0.893 323 V CB 2.617 34.428 31.823 -0.021 0.000 0.999 323 V HN -0.053 nan 8.190 nan 0.000 0.426 324 V N 3.637 123.582 119.914 0.053 0.000 2.353 324 V HA 0.246 4.366 4.120 0.000 0.000 0.264 324 V C 0.503 176.619 176.094 0.037 0.000 1.049 324 V CA -0.044 62.323 62.300 0.110 0.000 0.896 324 V CB 1.025 32.914 31.823 0.111 0.000 1.025 324 V HN 0.970 nan 8.190 nan 0.000 0.475 325 T N 5.292 119.835 114.554 -0.018 0.000 2.743 325 T HA 0.435 4.785 4.350 0.000 0.000 0.293 325 T C -0.082 174.565 174.700 -0.089 0.000 0.945 325 T CA -0.223 61.793 62.100 -0.141 0.000 1.030 325 T CB 1.217 69.857 68.868 -0.381 0.000 0.912 325 T HN 0.329 nan 8.240 nan 0.000 0.483 326 V N 3.694 123.579 119.914 -0.049 0.000 2.357 326 V HA 0.625 4.745 4.120 0.000 0.000 0.284 326 V C 0.904 177.012 176.094 0.024 0.000 1.018 326 V CA -0.778 61.523 62.300 0.003 0.000 0.841 326 V CB 1.367 33.210 31.823 0.034 0.000 0.991 326 V HN 1.000 nan 8.190 nan 0.000 0.437 327 G N 2.730 111.545 108.800 0.024 0.000 2.547 327 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 327 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 327 G C -0.358 174.571 174.900 0.048 0.000 1.211 327 G CA -0.349 44.781 45.100 0.049 0.000 0.950 327 G HN 0.698 nan 8.290 nan 0.000 0.504 328 S N -1.118 114.610 115.700 0.046 0.000 2.482 328 S HA 0.718 5.188 4.470 0.000 0.000 0.303 328 S C 0.141 174.714 174.600 -0.045 0.000 1.091 328 S CA -0.382 57.855 58.200 0.062 0.000 1.057 328 S CB 1.178 64.507 63.200 0.215 0.000 1.031 328 S HN 1.044 nan 8.310 nan 0.000 0.485 329 T N 1.324 115.891 114.554 0.022 0.000 2.940 329 T HA 0.650 5.000 4.350 0.000 0.000 0.288 329 T C -0.415 174.335 174.700 0.083 0.000 1.033 329 T CA -0.841 61.277 62.100 0.029 0.000 1.033 329 T CB 1.233 70.171 68.868 0.117 0.000 1.079 329 T HN 0.663 nan 8.240 nan 0.000 0.496 330 D N 0.216 120.643 120.400 0.045 0.000 2.511 330 D HA 0.120 4.760 4.640 0.000 0.000 0.276 330 D C 1.482 177.841 176.300 0.098 0.000 1.220 330 D CA -0.681 53.357 54.000 0.063 0.000 1.077 330 D CB 0.343 41.094 40.800 -0.082 0.000 1.126 330 D HN 0.538 nan 8.370 nan 0.000 0.583 331 Q N -0.287 119.405 119.800 -0.179 0.000 2.436 331 Q HA -0.114 4.226 4.340 0.000 0.000 0.209 331 Q C 0.493 176.413 176.000 -0.133 0.000 0.965 331 Q CA 1.140 56.705 55.803 -0.396 0.000 0.910 331 Q CB -0.296 27.765 28.738 -1.128 0.000 0.980 331 Q HN 0.554 nan 8.270 nan 0.000 0.491 332 K N 0.594 120.941 120.400 -0.088 0.000 2.410 332 K HA 0.211 4.531 4.320 0.000 0.000 0.200 332 K C -0.091 176.511 176.600 0.003 0.000 1.023 332 K CA 0.271 56.532 56.287 -0.044 0.000 1.149 332 K CB 0.433 32.896 32.500 -0.062 0.000 0.859 332 K HN 0.061 nan 8.250 nan 0.000 0.514 333 S N 1.070 116.799 115.700 0.048 0.000 3.490 333 S HA -0.105 4.365 4.470 0.000 0.000 0.301 333 S C -0.269 174.403 174.600 0.120 0.000 1.233 333 S CA 0.548 58.800 58.200 0.086 0.000 0.914 333 S CB -1.106 62.129 63.200 0.058 0.000 1.047 333 S HN 0.463 nan 8.310 nan 0.000 0.602 334 N N 0.673 119.428 118.700 0.092 0.000 2.492 334 N HA 0.542 5.282 4.740 0.000 0.000 0.289 334 N C -0.230 175.323 175.510 0.073 0.000 1.133 334 N CA -0.722 52.414 53.050 0.142 0.000 0.961 334 N CB 0.665 39.169 38.487 0.029 0.000 1.186 334 N HN 0.261 nan 8.380 nan 0.000 0.493 335 L N 1.192 122.408 121.223 -0.012 0.000 2.499 335 L HA 0.035 4.375 4.340 0.000 0.000 0.273 335 L C 0.191 176.885 176.870 -0.293 0.000 1.195 335 L CA 0.504 55.143 54.840 -0.334 0.000 0.882 335 L CB 0.026 41.683 42.059 -0.670 0.000 1.133 335 L HN 0.450 nan 8.230 nan 0.000 0.483 336 S N 3.806 119.282 115.700 -0.373 0.000 2.558 336 S HA 0.003 4.473 4.470 0.000 0.000 0.288 336 S C 1.195 175.450 174.600 -0.574 0.000 1.318 336 S CA -0.091 57.735 58.200 -0.624 0.000 1.056 336 S CB 0.620 63.094 63.200 -1.210 0.000 0.853 336 S HN 0.759 nan 8.310 nan 0.000 0.505 337 E N 2.827 122.747 120.200 -0.466 0.000 2.333 337 E HA -0.204 4.146 4.350 0.000 0.000 0.198 337 E C 1.114 177.665 176.600 -0.082 0.000 1.007 337 E CA 1.219 57.495 56.400 -0.205 0.000 0.845 337 E CB -0.446 29.205 29.700 -0.081 0.000 0.766 337 E HN 0.862 nan 8.360 nan 0.000 0.507 338 F N 0.189 120.188 119.950 0.082 0.000 2.746 338 F HA 0.395 4.922 4.527 0.000 0.000 0.297 338 F C 1.131 177.003 175.800 0.119 0.000 1.113 338 F CA -0.558 57.508 58.000 0.111 0.000 1.367 338 F CB 0.010 39.098 39.000 0.146 0.000 1.111 338 F HN -0.177 nan 8.300 nan 0.000 0.590 339 S N 1.952 117.727 115.700 0.126 0.000 2.531 339 S HA 0.152 4.622 4.470 0.000 0.000 0.279 339 S C 0.216 174.982 174.600 0.276 0.000 1.305 339 S CA -0.653 57.684 58.200 0.228 0.000 1.058 339 S CB -0.109 63.118 63.200 0.044 0.000 0.899 339 S HN 0.275 nan 8.310 nan 0.000 0.493 340 N N 2.729 121.595 118.700 0.276 0.000 2.371 340 N HA 0.536 5.276 4.740 0.000 0.000 0.243 340 N C -0.314 175.379 175.510 0.306 0.000 1.287 340 N CA 0.122 53.282 53.050 0.184 0.000 0.911 340 N CB 0.179 38.726 38.487 0.100 0.000 1.142 340 N HN 0.659 nan 8.380 nan 0.000 0.451 341 F N -3.531 116.390 119.950 -0.047 0.000 2.877 341 F HA 0.786 5.313 4.527 0.000 0.000 0.319 341 F C -0.145 175.594 175.800 -0.103 0.000 1.174 341 F CA -0.889 57.123 58.000 0.019 0.000 0.903 341 F CB 0.997 39.970 39.000 -0.045 0.000 1.357 341 F HN 0.623 nan 8.300 nan 0.000 0.472 342 G N 1.103 110.036 108.800 0.222 0.000 2.312 342 G HA2 0.382 4.342 3.960 0.000 0.000 0.347 342 G HA3 0.382 4.342 3.960 0.000 0.000 0.347 342 G C -1.617 173.414 174.900 0.218 0.000 1.564 342 G CA -1.188 43.961 45.100 0.082 0.000 0.981 342 G HN 0.680 nan 8.290 nan 0.000 0.678 343 M N 1.280 120.990 119.600 0.183 0.000 2.252 343 M HA 0.111 4.591 4.480 0.000 0.000 0.329 343 M C 1.026 177.443 176.300 0.196 0.000 1.101 343 M CA 0.416 55.837 55.300 0.203 0.000 1.117 343 M CB -0.301 32.380 32.600 0.135 0.000 1.563 343 M HN 0.801 nan 8.290 nan 0.000 0.445 344 N N 1.406 120.236 118.700 0.217 0.000 2.721 344 N HA -0.267 4.473 4.740 0.000 0.000 0.249 344 N C -0.440 175.214 175.510 0.240 0.000 1.072 344 N CA 1.302 54.465 53.050 0.189 0.000 0.710 344 N CB -1.565 36.999 38.487 0.128 0.000 0.993 344 N HN 0.846 nan 8.380 nan 0.000 0.547 345 Y N -1.262 119.094 120.300 0.092 0.000 3.326 345 Y HA 0.197 4.747 4.550 0.000 0.000 0.172 345 Y C 0.246 176.174 175.900 0.047 0.000 0.896 345 Y CA 0.445 58.581 58.100 0.060 0.000 1.808 345 Y CB 0.080 38.562 38.460 0.037 0.000 1.427 345 Y HN -0.047 nan 8.280 nan 0.000 0.334 346 T N 3.640 118.307 114.554 0.189 0.000 2.853 346 T HA 0.058 4.408 4.350 0.000 0.000 0.298 346 T C -0.037 174.576 174.700 -0.145 0.000 0.978 346 T CA 0.549 62.642 62.100 -0.012 0.000 1.152 346 T CB 0.576 69.482 68.868 0.065 0.000 0.914 346 T HN 0.368 nan 8.240 nan 0.000 0.539 347 D N 1.649 121.948 120.400 -0.168 0.000 2.394 347 D HA 0.301 4.941 4.640 0.000 0.000 0.226 347 D C 0.603 176.731 176.300 -0.286 0.000 0.990 347 D CA 0.397 54.251 54.000 -0.243 0.000 0.902 347 D CB 0.837 41.579 40.800 -0.096 0.000 1.038 347 D HN 0.453 nan 8.370 nan 0.000 0.499 348 I N -0.631 119.863 120.570 -0.127 0.000 3.066 348 I HA 0.484 4.654 4.170 0.000 0.000 0.307 348 I C -2.032 174.081 176.117 -0.007 0.000 1.366 348 I CA -0.809 60.465 61.300 -0.045 0.000 0.972 348 I CB 2.139 40.185 38.000 0.077 0.000 1.307 348 I HN -0.125 nan 8.210 nan 0.000 0.470 349 A N 3.852 126.691 122.820 0.032 0.000 2.413 349 A HA 1.007 5.327 4.320 0.000 0.000 0.307 349 A C -1.297 176.330 177.584 0.071 0.000 1.087 349 A CA -0.079 51.984 52.037 0.044 0.000 0.750 349 A CB 1.737 20.764 19.000 0.045 0.000 1.296 349 A HN 1.120 nan 8.150 nan 0.000 0.423 350 A N 1.393 124.254 122.820 0.068 0.000 2.556 350 A HA 0.907 5.227 4.320 0.000 0.000 0.294 350 A C -3.176 174.455 177.584 0.078 0.000 1.091 350 A CA -1.813 50.266 52.037 0.070 0.000 0.704 350 A CB 1.273 20.306 19.000 0.054 0.000 1.300 350 A HN 0.477 nan 8.150 nan 0.000 0.406 351 P HA 0.293 nan 4.420 nan 0.000 0.271 351 P C 0.607 177.949 177.300 0.069 0.000 1.233 351 P CA 0.613 63.773 63.100 0.100 0.000 0.764 351 P CB 0.995 32.725 31.700 0.050 0.000 0.825 352 G N 2.069 110.967 108.800 0.164 0.000 3.342 352 G HA2 0.504 4.464 3.960 0.000 0.000 0.252 352 G HA3 0.504 4.464 3.960 0.000 0.000 0.252 352 G C 0.461 175.556 174.900 0.326 0.000 1.011 352 G CA 0.291 45.515 45.100 0.207 0.000 0.869 352 G HN 0.855 nan 8.290 nan 0.000 0.514 353 G N -0.761 108.264 108.800 0.374 0.000 2.526 353 G HA2 0.368 4.328 3.960 0.000 0.000 0.250 353 G HA3 0.368 4.328 3.960 0.000 0.000 0.250 353 G C -0.461 174.560 174.900 0.201 0.000 1.289 353 G CA 0.260 45.591 45.100 0.385 0.000 0.947 353 G HN 1.506 nan 8.290 nan 0.000 0.517 354 S N -2.294 113.452 115.700 0.077 0.000 2.595 354 S HA 0.730 5.200 4.470 0.000 0.000 0.270 354 S C -1.161 173.331 174.600 -0.180 0.000 1.145 354 S CA 0.061 58.247 58.200 -0.023 0.000 0.825 354 S CB 1.050 64.197 63.200 -0.089 0.000 1.107 354 S HN 1.316 nan 8.310 nan 0.000 0.461 355 F N 1.648 121.726 119.950 0.213 0.000 2.735 355 F HA 0.477 5.004 4.527 0.000 0.000 0.308 355 F C 1.786 177.574 175.800 -0.020 0.000 1.112 355 F CA 0.167 58.216 58.000 0.081 0.000 1.235 355 F CB 0.156 39.154 39.000 -0.002 0.000 1.027 355 F HN 0.696 nan 8.300 nan 0.000 0.528 356 A N -0.414 122.451 122.820 0.076 0.000 1.908 356 A HA -0.225 4.095 4.320 0.000 0.000 0.218 356 A C 1.778 179.341 177.584 -0.035 0.000 1.181 356 A CA 1.902 53.906 52.037 -0.055 0.000 0.627 356 A CB -0.938 17.947 19.000 -0.191 0.000 0.818 356 A HN 0.386 nan 8.150 nan 0.000 0.445 357 Y N -0.889 119.470 120.300 0.098 0.000 2.242 357 Y HA -0.101 4.449 4.550 0.000 0.000 0.291 357 Y C 2.211 178.159 175.900 0.080 0.000 1.137 357 Y CA 0.943 59.117 58.100 0.124 0.000 1.181 357 Y CB -0.743 37.932 38.460 0.359 0.000 0.989 357 Y HN 0.334 nan 8.280 nan 0.000 0.527 358 L N 0.763 122.030 121.223 0.073 0.000 2.012 358 L HA -0.250 4.090 4.340 0.000 0.000 0.210 358 L C 2.026 178.794 176.870 -0.169 0.000 1.073 358 L CA 2.198 56.806 54.840 -0.387 0.000 0.748 358 L CB -1.179 40.263 42.059 -1.028 0.000 0.891 358 L HN 0.212 nan 8.230 nan 0.000 0.431 359 N N -0.888 117.735 118.700 -0.127 0.000 2.104 359 N HA -0.279 4.461 4.740 0.000 0.000 0.190 359 N C 1.972 177.394 175.510 -0.147 0.000 1.024 359 N CA 1.833 54.810 53.050 -0.121 0.000 0.853 359 N CB -0.226 38.207 38.487 -0.091 0.000 1.008 359 N HN 0.648 nan 8.380 nan 0.000 0.424 360 Q N -1.615 118.059 119.800 -0.210 0.000 2.049 360 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 360 Q C 0.733 176.435 176.000 -0.497 0.000 0.971 360 Q CA 1.403 56.941 55.803 -0.440 0.000 0.833 360 Q CB -0.039 28.272 28.738 -0.712 0.000 0.896 360 Q HN 0.438 nan 8.270 nan 0.000 0.434 361 F N -0.624 119.291 119.950 -0.059 0.000 2.720 361 F HA 0.391 4.918 4.527 0.000 0.000 0.301 361 F C 0.899 176.700 175.800 0.001 0.000 1.103 361 F CA 0.602 58.567 58.000 -0.058 0.000 1.291 361 F CB 0.927 39.825 39.000 -0.170 0.000 1.086 361 F HN 0.211 nan 8.300 nan 0.000 0.592 362 G N 0.370 109.252 108.800 0.137 0.000 2.730 362 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 362 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 362 G C 0.415 175.420 174.900 0.175 0.000 1.343 362 G CA -0.444 44.716 45.100 0.101 0.000 0.826 362 G HN 0.047 nan 8.290 nan 0.000 0.582 363 V N 0.248 120.246 119.914 0.139 0.000 2.427 363 V HA -0.062 4.058 4.120 0.000 0.000 0.248 363 V C 2.470 178.743 176.094 0.298 0.000 1.051 363 V CA 3.185 65.635 62.300 0.251 0.000 1.048 363 V CB -0.479 31.444 31.823 0.166 0.000 0.666 363 V HN 0.971 nan 8.190 nan 0.000 0.456 364 D N 0.115 120.631 120.400 0.193 0.000 2.087 364 D HA -0.228 4.412 4.640 0.000 0.000 0.192 364 D C 2.211 178.616 176.300 0.175 0.000 0.993 364 D CA 1.997 56.091 54.000 0.157 0.000 0.828 364 D CB -0.231 40.632 40.800 0.106 0.000 0.968 364 D HN 0.453 nan 8.370 nan 0.000 0.448 365 K N -0.912 119.603 120.400 0.192 0.000 2.057 365 K HA -0.141 4.179 4.320 0.000 0.000 0.207 365 K C 2.120 178.912 176.600 0.319 0.000 1.049 365 K CA 1.100 57.502 56.287 0.191 0.000 0.931 365 K CB -0.377 32.208 32.500 0.142 0.000 0.714 365 K HN 0.290 nan 8.250 nan 0.000 0.440 366 W N 1.560 122.967 121.300 0.179 0.000 2.333 366 W HA -0.187 4.473 4.660 0.000 0.000 0.316 366 W C 1.898 178.522 176.519 0.175 0.000 1.215 366 W CA 1.655 59.136 57.345 0.227 0.000 1.278 366 W CB -0.147 29.428 29.460 0.192 0.000 1.154 366 W HN -0.056 nan 8.180 nan 0.000 0.486 367 M N -0.025 119.650 119.600 0.126 0.000 2.236 367 M HA -0.121 4.359 4.480 0.000 0.000 0.266 367 M C 1.155 177.434 176.300 -0.035 0.000 1.070 367 M CA 1.276 56.509 55.300 -0.112 0.000 1.137 367 M CB -0.425 32.194 32.600 0.032 0.000 1.378 367 M HN -0.065 nan 8.290 nan 0.000 0.426 368 N N -0.048 118.669 118.700 0.028 0.000 2.280 368 N HA 0.031 4.771 4.740 0.000 0.000 0.192 368 N C 0.060 175.541 175.510 -0.048 0.000 1.109 368 N CA 0.537 53.587 53.050 0.001 0.000 0.855 368 N CB 0.352 38.851 38.487 0.020 0.000 0.974 368 N HN 0.422 nan 8.380 nan 0.000 0.482 369 E N -0.263 119.902 120.200 -0.059 0.000 2.685 369 E HA 0.244 4.594 4.350 0.000 0.000 0.208 369 E C 0.378 176.734 176.600 -0.408 0.000 0.996 369 E CA -0.326 55.961 56.400 -0.189 0.000 1.054 369 E CB 0.447 30.064 29.700 -0.137 0.000 1.075 369 E HN 0.239 nan 8.360 nan 0.000 0.460 370 G N 0.876 109.508 108.800 -0.281 0.000 2.184 370 G HA2 -0.377 3.583 3.960 0.000 0.000 0.264 370 G HA3 -0.377 3.583 3.960 0.000 0.000 0.264 370 G C 0.631 175.349 174.900 -0.303 0.000 0.975 370 G CA 0.644 45.566 45.100 -0.297 0.000 0.642 370 G HN 0.384 nan 8.290 nan 0.000 0.536 371 Y N -0.400 119.746 120.300 -0.257 0.000 2.242 371 Y HA 0.086 4.636 4.550 0.000 0.000 0.291 371 Y C 3.018 178.745 175.900 -0.289 0.000 1.137 371 Y CA 1.924 59.844 58.100 -0.301 0.000 1.181 371 Y CB -0.443 37.895 38.460 -0.202 0.000 0.989 371 Y HN 0.394 nan 8.280 nan 0.000 0.527 372 M N -0.272 118.924 119.600 -0.673 0.000 2.108 372 M HA -0.287 4.193 4.480 0.000 0.000 0.261 372 M C 1.579 177.480 176.300 -0.665 0.000 1.066 372 M CA 2.073 56.716 55.300 -1.095 0.000 1.107 372 M CB -0.273 31.220 32.600 -1.846 0.000 1.356 372 M HN 0.352 nan 8.290 nan 0.000 0.406 373 H N -0.125 118.611 119.070 -0.556 0.000 2.491 373 H HA -0.036 4.520 4.556 0.000 0.000 0.290 373 H C 1.695 177.036 175.328 0.021 0.000 1.050 373 H CA 1.372 57.193 56.048 -0.378 0.000 1.309 373 H CB -0.094 29.487 29.762 -0.301 0.000 1.392 373 H HN 0.455 nan 8.280 nan 0.000 0.554 374 K N 0.039 120.450 120.400 0.018 0.000 2.242 374 K HA -0.027 4.293 4.320 0.000 0.000 0.200 374 K C 1.558 177.944 176.600 -0.357 0.000 1.050 374 K CA 1.164 57.358 56.287 -0.154 0.000 0.981 374 K CB 0.435 32.906 32.500 -0.048 0.000 0.795 374 K HN 0.549 nan 8.250 nan 0.000 0.477 375 E N -0.243 119.996 120.200 0.066 0.000 2.511 375 E HA 0.100 4.450 4.350 0.000 0.000 0.209 375 E C -0.009 176.839 176.600 0.413 0.000 0.986 375 E CA -0.217 56.256 56.400 0.121 0.000 0.974 375 E CB 0.300 30.149 29.700 0.247 0.000 1.030 375 E HN -0.017 nan 8.360 nan 0.000 0.490 376 N N 0.776 119.780 118.700 0.508 0.000 2.459 376 N HA 0.340 5.080 4.740 0.000 0.000 0.288 376 N C -0.838 175.043 175.510 0.619 0.000 1.186 376 N CA -0.655 52.699 53.050 0.506 0.000 0.917 376 N CB 1.093 39.830 38.487 0.417 0.000 1.219 376 N HN 0.018 nan 8.380 nan 0.000 0.525 377 I N 1.755 122.511 120.570 0.309 0.000 2.315 377 I HA 0.214 4.384 4.170 0.000 0.000 0.291 377 I C -0.131 175.917 176.117 -0.115 0.000 1.006 377 I CA -0.722 60.579 61.300 0.002 0.000 1.265 377 I CB 0.464 38.421 38.000 -0.071 0.000 1.387 377 I HN 0.310 nan 8.210 nan 0.000 0.475 378 L N 7.008 128.025 121.223 -0.342 0.000 2.319 378 L HA 0.467 4.807 4.340 0.000 0.000 0.280 378 L C 0.171 176.863 176.870 -0.296 0.000 1.099 378 L CA 0.934 55.418 54.840 -0.594 0.000 0.828 378 L CB 0.891 42.549 42.059 -0.668 0.000 1.150 378 L HN 0.777 nan 8.230 nan 0.000 0.442 379 T N 1.966 116.406 114.554 -0.189 0.000 2.787 379 T HA 0.527 4.877 4.350 0.000 0.000 0.297 379 T C -0.709 174.002 174.700 0.019 0.000 1.221 379 T CA -0.035 62.012 62.100 -0.088 0.000 1.006 379 T CB 1.084 69.880 68.868 -0.121 0.000 1.328 379 T HN 0.760 nan 8.240 nan 0.000 0.509 380 T N 1.208 115.730 114.554 -0.052 0.000 2.930 380 T HA 0.638 4.988 4.350 0.000 0.000 0.306 380 T C 0.149 174.733 174.700 -0.194 0.000 1.045 380 T CA -0.547 61.418 62.100 -0.226 0.000 1.134 380 T CB 0.601 69.124 68.868 -0.575 0.000 0.961 380 T HN 0.849 nan 8.240 nan 0.000 0.545 381 A N 2.776 125.508 122.820 -0.146 0.000 2.356 381 A HA 0.588 4.908 4.320 0.000 0.000 0.323 381 A C 1.089 178.669 177.584 -0.005 0.000 1.119 381 A CA -1.052 50.948 52.037 -0.063 0.000 0.790 381 A CB 0.921 19.902 19.000 -0.033 0.000 1.273 381 A HN 0.875 nan 8.150 nan 0.000 0.452 382 N N 0.738 119.432 118.700 -0.009 0.000 2.575 382 N HA -0.119 4.621 4.740 0.000 0.000 0.192 382 N C 0.127 175.635 175.510 -0.004 0.000 1.200 382 N CA 0.899 53.952 53.050 0.006 0.000 0.897 382 N CB -0.332 38.151 38.487 -0.005 0.000 0.990 382 N HN 0.613 nan 8.380 nan 0.000 0.449 383 N N -0.945 117.744 118.700 -0.017 0.000 2.270 383 N HA 0.164 4.904 4.740 0.000 0.000 0.198 383 N C 1.086 176.538 175.510 -0.096 0.000 1.117 383 N CA 0.307 53.331 53.050 -0.043 0.000 0.845 383 N CB -0.162 38.306 38.487 -0.032 0.000 0.980 383 N HN 0.243 nan 8.380 nan 0.000 0.486 384 G N -0.426 108.304 108.800 -0.117 0.000 2.176 384 G HA2 -0.311 3.650 3.960 0.000 0.000 0.253 384 G HA3 -0.311 3.650 3.960 0.000 0.000 0.253 384 G C 0.411 174.962 174.900 -0.581 0.000 0.979 384 G CA 0.446 45.313 45.100 -0.389 0.000 0.641 384 G HN 0.513 nan 8.290 nan 0.000 0.530 385 R N -1.660 118.634 120.500 -0.343 0.000 3.322 385 R HA 0.742 5.082 4.340 0.000 0.000 0.189 385 R C -0.458 175.396 176.300 -0.744 0.000 1.510 385 R CA -0.655 55.132 56.100 -0.522 0.000 0.827 385 R CB 0.501 30.701 30.300 -0.167 0.000 1.856 385 R HN 0.191 nan 8.270 nan 0.000 0.497 386 Y N -0.418 119.925 120.300 0.072 0.000 2.605 386 Y HA 0.667 5.217 4.550 0.000 0.000 0.343 386 Y C -0.366 175.525 175.900 -0.016 0.000 1.036 386 Y CA -0.922 57.181 58.100 0.005 0.000 1.065 386 Y CB 1.864 40.299 38.460 -0.042 0.000 1.288 386 Y HN 0.298 nan 8.280 nan 0.000 0.481 387 I N 0.215 120.832 120.570 0.077 0.000 2.918 387 I HA 0.408 4.578 4.170 0.000 0.000 0.301 387 I C -1.984 174.113 176.117 -0.033 0.000 1.312 387 I CA -0.960 60.377 61.300 0.062 0.000 1.007 387 I CB 2.206 40.246 38.000 0.066 0.000 1.281 387 I HN 0.595 nan 8.210 nan 0.000 0.440 388 Y N 5.348 125.683 120.300 0.059 0.000 2.335 388 Y HA 0.516 5.066 4.550 0.000 0.000 0.339 388 Y C 0.113 176.086 175.900 0.121 0.000 0.987 388 Y CA -0.168 57.965 58.100 0.054 0.000 1.140 388 Y CB 1.234 39.676 38.460 -0.030 0.000 1.173 388 Y HN 0.418 nan 8.280 nan 0.000 0.486 389 Q N 1.671 121.618 119.800 0.245 0.000 2.683 389 Q HA 0.892 5.232 4.340 0.000 0.000 0.302 389 Q C -1.338 174.774 176.000 0.186 0.000 1.042 389 Q CA -1.249 54.695 55.803 0.234 0.000 0.773 389 Q CB 2.657 31.483 28.738 0.146 0.000 1.508 389 Q HN 0.664 nan 8.270 nan 0.000 0.459 390 A N -0.797 122.103 122.820 0.135 0.000 2.572 390 A HA 0.957 5.277 4.320 0.000 0.000 0.295 390 A C -0.710 176.819 177.584 -0.092 0.000 1.072 390 A CA 0.034 52.080 52.037 0.015 0.000 0.691 390 A CB 2.131 20.989 19.000 -0.238 0.000 1.291 390 A HN 0.893 nan 8.150 nan 0.000 0.404 391 G N -0.985 107.776 108.800 -0.065 0.000 2.345 391 G HA2 0.490 4.450 3.960 0.000 0.000 0.310 391 G HA3 0.490 4.450 3.960 0.000 0.000 0.310 391 G C 0.380 175.367 174.900 0.145 0.000 1.476 391 G CA 0.766 45.765 45.100 -0.168 0.000 0.978 391 G HN 1.869 nan 8.290 nan 0.000 0.656 392 T N -1.859 112.810 114.554 0.191 0.000 2.915 392 T HA -0.079 4.271 4.350 0.000 0.000 0.269 392 T C 2.622 177.398 174.700 0.127 0.000 1.071 392 T CA 2.493 64.712 62.100 0.198 0.000 1.132 392 T CB -0.352 68.633 68.868 0.196 0.000 0.878 392 T HN 1.773 nan 8.240 nan 0.000 0.479 393 S N 1.259 117.034 115.700 0.124 0.000 2.474 393 S HA 0.115 4.585 4.470 0.000 0.000 0.235 393 S C 1.808 176.445 174.600 0.062 0.000 0.997 393 S CA 0.421 58.707 58.200 0.142 0.000 0.949 393 S CB -0.730 62.673 63.200 0.338 0.000 0.766 393 S HN 0.594 nan 8.310 nan 0.000 0.517 394 L N -0.042 121.212 121.223 0.052 0.000 2.590 394 L HA 0.390 4.730 4.340 0.000 0.000 0.227 394 L C 2.747 179.623 176.870 0.009 0.000 1.099 394 L CA 0.572 55.411 54.840 -0.002 0.000 0.872 394 L CB -0.378 41.676 42.059 -0.008 0.000 1.088 394 L HN 0.418 nan 8.230 nan 0.000 0.479 395 A N 0.138 122.990 122.820 0.052 0.000 1.878 395 A HA -0.095 4.225 4.320 0.000 0.000 0.213 395 A C 2.296 179.904 177.584 0.039 0.000 1.192 395 A CA 1.766 53.834 52.037 0.052 0.000 0.619 395 A CB -0.695 18.358 19.000 0.088 0.000 0.837 395 A HN 0.259 nan 8.150 nan 0.000 0.446 396 T N 1.269 115.851 114.554 0.046 0.000 2.665 396 T HA -0.113 4.237 4.350 0.000 0.000 0.268 396 T C -0.336 174.380 174.700 0.025 0.000 1.035 396 T CA 1.872 63.996 62.100 0.040 0.000 1.151 396 T CB -1.232 67.664 68.868 0.046 0.000 0.862 396 T HN 0.483 nan 8.240 nan 0.000 0.438 397 P HA -0.043 nan 4.420 nan 0.000 0.220 397 P C 1.143 178.441 177.300 -0.003 0.000 1.148 397 P CA 1.191 64.285 63.100 -0.011 0.000 0.803 397 P CB -0.053 31.616 31.700 -0.052 0.000 0.782 398 K N -0.306 120.094 120.400 0.001 0.000 2.097 398 K HA -0.046 4.274 4.320 0.000 0.000 0.206 398 K C 2.083 178.699 176.600 0.027 0.000 1.049 398 K CA 1.068 57.362 56.287 0.011 0.000 0.933 398 K CB -0.575 31.930 32.500 0.008 0.000 0.717 398 K HN 0.016 nan 8.250 nan 0.000 0.442 399 V N 0.903 120.838 119.914 0.034 0.000 2.379 399 V HA -0.202 3.918 4.120 0.000 0.000 0.245 399 V C 2.108 178.224 176.094 0.037 0.000 1.044 399 V CA 1.675 64.002 62.300 0.045 0.000 1.036 399 V CB -0.233 31.625 31.823 0.060 0.000 0.664 399 V HN 0.236 nan 8.190 nan 0.000 0.453 400 S N 0.885 116.604 115.700 0.033 0.000 2.353 400 S HA -0.169 4.301 4.470 0.000 0.000 0.222 400 S C 2.132 176.751 174.600 0.033 0.000 1.035 400 S CA 1.594 59.813 58.200 0.032 0.000 1.025 400 S CB -0.902 62.318 63.200 0.034 0.000 0.902 400 S HN 0.679 nan 8.310 nan 0.000 0.440 401 G N 1.363 110.180 108.800 0.029 0.000 2.440 401 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 401 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 401 G C 1.566 176.486 174.900 0.034 0.000 1.154 401 G CA 1.052 46.173 45.100 0.035 0.000 0.767 401 G HN 0.594 nan 8.290 nan 0.000 0.552 402 A N 0.496 123.335 122.820 0.031 0.000 1.902 402 A HA 0.084 4.404 4.320 0.000 0.000 0.217 402 A C 2.449 180.050 177.584 0.029 0.000 1.181 402 A CA 1.336 53.390 52.037 0.029 0.000 0.623 402 A CB -0.407 18.614 19.000 0.035 0.000 0.818 402 A HN 0.363 nan 8.150 nan 0.000 0.443 403 L N -0.795 120.443 121.223 0.025 0.000 2.046 403 L HA -0.209 4.131 4.340 0.000 0.000 0.208 403 L C 3.109 179.993 176.870 0.024 0.000 1.077 403 L CA 1.034 55.885 54.840 0.017 0.000 0.747 403 L CB -0.533 41.529 42.059 0.005 0.000 0.896 403 L HN 0.446 nan 8.230 nan 0.000 0.432 404 A N 0.204 123.041 122.820 0.028 0.000 1.883 404 A HA -0.192 4.128 4.320 0.000 0.000 0.217 404 A C 2.244 179.840 177.584 0.019 0.000 1.186 404 A CA 1.557 53.613 52.037 0.031 0.000 0.624 404 A CB -0.761 18.265 19.000 0.043 0.000 0.822 404 A HN 0.363 nan 8.150 nan 0.000 0.444 405 L N -0.705 120.526 121.223 0.013 0.000 2.046 405 L HA -0.197 4.143 4.340 0.000 0.000 0.208 405 L C 2.529 179.377 176.870 -0.037 0.000 1.077 405 L CA 1.354 56.185 54.840 -0.015 0.000 0.747 405 L CB -0.597 41.452 42.059 -0.016 0.000 0.896 405 L HN 0.388 nan 8.230 nan 0.000 0.432 406 I N -0.138 120.445 120.570 0.022 0.000 2.179 406 I HA -0.317 3.853 4.170 0.000 0.000 0.242 406 I C 2.475 178.648 176.117 0.093 0.000 1.088 406 I CA 1.486 62.852 61.300 0.111 0.000 1.357 406 I CB -0.202 37.877 38.000 0.131 0.000 1.051 406 I HN 0.161 nan 8.210 nan 0.000 0.409 407 I N 0.702 121.301 120.570 0.048 0.000 2.163 407 I HA -0.334 3.836 4.170 0.000 0.000 0.243 407 I C 2.066 178.186 176.117 0.004 0.000 1.085 407 I CA 1.521 62.847 61.300 0.042 0.000 1.347 407 I CB -0.454 37.567 38.000 0.035 0.000 1.044 407 I HN 0.265 nan 8.210 nan 0.000 0.408 408 D N 0.458 120.840 120.400 -0.029 0.000 2.123 408 D HA -0.170 4.471 4.640 0.000 0.000 0.200 408 D C 2.057 178.210 176.300 -0.245 0.000 0.976 408 D CA 1.054 55.024 54.000 -0.049 0.000 0.831 408 D CB -0.139 40.656 40.800 -0.009 0.000 0.974 408 D HN 0.126 nan 8.370 nan 0.000 0.469 409 K N 0.150 120.331 120.400 -0.364 0.000 2.026 409 K HA -0.123 4.197 4.320 0.000 0.000 0.208 409 K C 1.358 177.366 176.600 -0.987 0.000 1.048 409 K CA 1.225 57.092 56.287 -0.699 0.000 0.929 409 K CB -0.351 31.598 32.500 -0.918 0.000 0.713 409 K HN 0.231 nan 8.250 nan 0.000 0.439 410 Y N -0.547 119.554 120.300 -0.331 0.000 2.485 410 Y HA 0.200 4.750 4.550 0.000 0.000 0.260 410 Y C -0.572 175.213 175.900 -0.191 0.000 1.173 410 Y CA -0.145 57.793 58.100 -0.271 0.000 1.252 410 Y CB -0.226 38.161 38.460 -0.123 0.000 1.123 410 Y HN 0.200 nan 8.280 nan 0.000 0.524 411 H N -0.530 118.584 119.070 0.073 0.000 2.672 411 H HA -0.170 4.386 4.556 0.000 0.000 0.325 411 H C 0.008 175.385 175.328 0.082 0.000 1.158 411 H CA 0.334 56.415 56.048 0.054 0.000 1.134 411 H CB -1.810 27.973 29.762 0.035 0.000 1.553 411 H HN 0.421 nan 8.280 nan 0.000 0.419 412 L N 1.128 122.440 121.223 0.149 0.000 2.791 412 L HA 0.043 4.383 4.340 0.000 0.000 0.239 412 L C 1.989 178.911 176.870 0.086 0.000 1.203 412 L CA -0.156 54.765 54.840 0.136 0.000 1.002 412 L CB -0.020 42.109 42.059 0.117 0.000 1.295 412 L HN 0.451 nan 8.230 nan 0.000 0.504 413 E N 1.139 121.378 120.200 0.064 0.000 2.085 413 E HA -0.261 4.089 4.350 0.000 0.000 0.194 413 E C 1.315 177.886 176.600 -0.048 0.000 0.994 413 E CA 1.420 57.828 56.400 0.013 0.000 0.801 413 E CB -0.231 29.477 29.700 0.013 0.000 0.743 413 E HN 0.463 nan 8.360 nan 0.000 0.453 414 K N -0.098 120.242 120.400 -0.100 0.000 2.366 414 K HA -0.005 4.315 4.320 0.000 0.000 0.198 414 K C 0.390 176.654 176.600 -0.560 0.000 1.044 414 K CA 0.684 56.784 56.287 -0.311 0.000 0.973 414 K CB 0.063 32.348 32.500 -0.359 0.000 0.767 414 K HN 0.291 nan 8.250 nan 0.000 0.475 415 H N 0.001 119.075 119.070 0.005 0.000 2.379 415 H HA 0.131 4.688 4.556 0.000 0.000 0.229 415 H C -2.127 173.197 175.328 -0.008 0.000 1.423 415 H CA -1.685 54.361 56.048 -0.003 0.000 1.375 415 H CB 0.964 30.726 29.762 -0.000 0.000 1.592 415 H HN 0.022 nan 8.280 nan 0.000 0.507 416 P HA -0.147 nan 4.420 nan 0.000 0.222 416 P C 1.265 178.565 177.300 0.001 0.000 1.147 416 P CA 0.912 64.022 63.100 0.018 0.000 0.790 416 P CB 0.689 32.386 31.700 -0.006 0.000 0.780 417 D N 0.229 120.635 120.400 0.011 0.000 2.264 417 D HA -0.105 4.535 4.640 0.000 0.000 0.208 417 D C 1.775 178.051 176.300 -0.040 0.000 0.966 417 D CA 0.846 54.834 54.000 -0.020 0.000 0.864 417 D CB -0.030 40.772 40.800 0.005 0.000 0.933 417 D HN 0.180 nan 8.370 nan 0.000 0.499 418 K N 0.094 120.492 120.400 -0.002 0.000 2.148 418 K HA -0.018 4.302 4.320 0.000 0.000 0.204 418 K C 2.052 178.622 176.600 -0.050 0.000 1.050 418 K CA 0.817 57.090 56.287 -0.023 0.000 0.942 418 K CB 0.081 32.582 32.500 0.001 0.000 0.724 418 K HN 0.009 nan 8.250 nan 0.000 0.446 419 A N 1.631 124.430 122.820 -0.035 0.000 1.898 419 A HA -0.126 4.194 4.320 0.000 0.000 0.216 419 A C 2.089 179.599 177.584 -0.123 0.000 1.181 419 A CA 1.144 53.157 52.037 -0.040 0.000 0.620 419 A CB -0.494 18.501 19.000 -0.008 0.000 0.819 419 A HN 0.143 nan 8.150 nan 0.000 0.442 420 I N -0.458 119.992 120.570 -0.201 0.000 2.226 420 I HA -0.206 3.964 4.170 0.000 0.000 0.245 420 I C 2.439 178.210 176.117 -0.576 0.000 1.100 420 I CA 1.229 62.261 61.300 -0.446 0.000 1.374 420 I CB -0.342 37.382 38.000 -0.461 0.000 1.057 420 I HN 0.271 nan 8.210 nan 0.000 0.413 421 E N 0.685 120.697 120.200 -0.313 0.000 2.106 421 E HA -0.195 4.155 4.350 0.000 0.000 0.192 421 E C 2.195 178.731 176.600 -0.107 0.000 0.984 421 E CA 0.999 57.287 56.400 -0.187 0.000 0.806 421 E CB -0.348 29.309 29.700 -0.073 0.000 0.750 421 E HN 0.481 nan 8.360 nan 0.000 0.458 422 L N 0.482 121.659 121.223 -0.078 0.000 2.056 422 L HA -0.163 4.177 4.340 0.000 0.000 0.207 422 L C 2.430 179.303 176.870 0.006 0.000 1.078 422 L CA 0.803 55.647 54.840 0.007 0.000 0.749 422 L CB -0.161 41.845 42.059 -0.087 0.000 0.901 422 L HN 0.131 nan 8.230 nan 0.000 0.433 423 L N -0.949 120.236 121.223 -0.063 0.000 2.012 423 L HA -0.262 4.078 4.340 0.000 0.000 0.210 423 L C 2.351 179.257 176.870 0.060 0.000 1.073 423 L CA 1.938 56.771 54.840 -0.011 0.000 0.748 423 L CB -0.861 41.161 42.059 -0.062 0.000 0.891 423 L HN 0.220 nan 8.230 nan 0.000 0.431 424 Y N -0.265 119.918 120.300 -0.196 0.000 2.200 424 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 424 Y C 2.641 178.333 175.900 -0.347 0.000 1.137 424 Y CA 1.074 58.911 58.100 -0.439 0.000 1.163 424 Y CB -0.784 37.130 38.460 -0.910 0.000 0.988 424 Y HN 0.388 nan 8.280 nan 0.000 0.518 425 Q N -1.536 118.181 119.800 -0.138 0.000 2.376 425 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 425 Q C 0.797 176.445 176.000 -0.587 0.000 0.921 425 Q CA 0.910 56.505 55.803 -0.346 0.000 0.911 425 Q CB 0.230 28.687 28.738 -0.469 0.000 1.032 425 Q HN 0.653 nan 8.270 nan 0.000 0.510 426 H N -1.957 117.117 119.070 0.006 0.000 3.230 426 H HA 0.327 4.883 4.556 0.000 0.000 0.259 426 H C 0.547 175.884 175.328 0.016 0.000 1.195 426 H CA 0.414 56.461 56.048 -0.001 0.000 1.112 426 H CB 1.034 30.765 29.762 -0.051 0.000 1.638 426 H HN 0.149 nan 8.280 nan 0.000 0.624 427 G N 1.638 110.501 108.800 0.105 0.000 4.144 427 G HA2 0.193 4.153 3.960 0.000 0.000 0.297 427 G HA3 0.193 4.153 3.960 0.000 0.000 0.297 427 G C 0.144 175.100 174.900 0.094 0.000 1.090 427 G CA 0.037 45.195 45.100 0.097 0.000 0.870 427 G HN 0.248 nan 8.290 nan 0.000 0.532 428 T N -3.199 111.408 114.554 0.088 0.000 2.883 428 T HA 0.614 4.964 4.350 0.000 0.000 0.301 428 T C -0.357 174.385 174.700 0.071 0.000 1.158 428 T CA -0.543 61.606 62.100 0.083 0.000 1.007 428 T CB 1.878 70.800 68.868 0.089 0.000 1.186 428 T HN -0.108 nan 8.240 nan 0.000 0.499 429 S N 1.756 117.492 115.700 0.059 0.000 2.510 429 S HA 0.239 4.710 4.470 0.000 0.000 0.279 429 S C 0.126 174.738 174.600 0.021 0.000 1.284 429 S CA -0.675 57.550 58.200 0.041 0.000 1.059 429 S CB 0.007 63.224 63.200 0.029 0.000 0.901 429 S HN 0.546 nan 8.310 nan 0.000 0.491 430 K N 3.581 123.995 120.400 0.023 0.000 2.183 430 K HA 0.222 4.542 4.320 0.000 0.000 0.272 430 K C -0.316 176.278 176.600 -0.010 0.000 1.113 430 K CA -0.285 56.010 56.287 0.012 0.000 0.949 430 K CB 0.068 32.583 32.500 0.025 0.000 1.365 430 K HN 0.384 nan 8.250 nan 0.000 0.420 431 N N 2.264 120.940 118.700 -0.041 0.000 2.466 431 N HA 0.038 4.778 4.740 0.000 0.000 0.272 431 N C -0.827 174.625 175.510 -0.097 0.000 1.455 431 N CA -0.241 52.770 53.050 -0.065 0.000 0.875 431 N CB 0.549 38.987 38.487 -0.081 0.000 1.372 431 N HN 0.463 nan 8.380 nan 0.000 0.492 432 N N -0.152 118.503 118.700 -0.076 0.000 2.778 432 N HA -0.209 4.532 4.740 0.000 0.000 0.249 432 N C -0.570 174.866 175.510 -0.124 0.000 1.069 432 N CA 0.997 54.002 53.050 -0.075 0.000 0.831 432 N CB -0.768 37.684 38.487 -0.059 0.000 1.142 432 N HN 0.350 nan 8.380 nan 0.000 0.573 433 K N 0.734 120.995 120.400 -0.230 0.000 2.295 433 K HA 0.251 4.571 4.320 0.000 0.000 0.270 433 K C -2.203 174.304 176.600 -0.155 0.000 1.011 433 K CA -1.241 54.819 56.287 -0.379 0.000 0.953 433 K CB 0.202 32.076 32.500 -1.042 0.000 0.956 433 K HN -0.016 nan 8.250 nan 0.000 0.477 434 P HA -0.037 nan 4.420 nan 0.000 0.268 434 P C 0.156 177.567 177.300 0.185 0.000 1.204 434 P CA -0.008 63.156 63.100 0.107 0.000 0.768 434 P CB 0.267 32.037 31.700 0.117 0.000 0.842 435 F N 2.706 122.678 119.950 0.037 0.000 2.216 435 F HA -0.209 4.318 4.527 0.000 0.000 0.300 435 F C 2.237 178.073 175.800 0.060 0.000 1.085 435 F CA 2.096 60.102 58.000 0.010 0.000 1.326 435 F CB -0.308 38.653 39.000 -0.065 0.000 1.027 435 F HN 0.307 nan 8.300 nan 0.000 0.497 436 S N -0.267 115.607 115.700 0.291 0.000 2.442 436 S HA -0.157 4.313 4.470 0.000 0.000 0.236 436 S C 1.939 176.689 174.600 0.251 0.000 1.007 436 S CA 1.063 59.423 58.200 0.267 0.000 0.965 436 S CB -0.407 62.939 63.200 0.243 0.000 0.773 436 S HN 0.503 nan 8.310 nan 0.000 0.504 437 R N -1.185 119.396 120.500 0.135 0.000 2.221 437 R HA 0.303 4.643 4.340 0.000 0.000 0.195 437 R C 0.913 177.058 176.300 -0.258 0.000 0.956 437 R CA 0.580 56.626 56.100 -0.090 0.000 1.064 437 R CB 0.053 30.169 30.300 -0.307 0.000 1.049 437 R HN 0.513 nan 8.270 nan 0.000 0.534 438 Y N -0.208 120.015 120.300 -0.129 0.000 2.500 438 Y HA 0.309 4.859 4.550 0.000 0.000 0.246 438 Y C 1.376 177.076 175.900 -0.334 0.000 1.146 438 Y CA 0.025 58.023 58.100 -0.171 0.000 1.230 438 Y CB 1.123 39.499 38.460 -0.141 0.000 1.214 438 Y HN 0.203 nan 8.280 nan 0.000 0.526 439 G N 0.992 109.502 108.800 -0.484 0.000 2.574 439 G HA2 -0.364 3.596 3.960 0.000 0.000 0.286 439 G HA3 -0.364 3.596 3.960 0.000 0.000 0.286 439 G C 0.631 174.764 174.900 -1.279 0.000 1.212 439 G CA 0.572 44.954 45.100 -1.196 0.000 0.979 439 G HN 0.494 nan 8.290 nan 0.000 0.557 440 H N 2.546 121.157 119.070 -0.765 0.000 2.559 440 H HA 0.310 4.866 4.556 0.000 0.000 0.273 440 H C 1.657 176.901 175.328 -0.139 0.000 1.000 440 H CA 1.899 57.761 56.048 -0.310 0.000 1.195 440 H CB -0.159 29.481 29.762 -0.203 0.000 1.368 440 H HN 1.690 nan 8.280 nan 0.000 0.592 441 G N 0.708 109.484 108.800 -0.040 0.000 2.343 441 G HA2 -0.163 3.797 3.960 0.000 0.000 0.562 441 G HA3 -0.163 3.797 3.960 0.000 0.000 0.562 441 G C -1.065 173.879 174.900 0.075 0.000 1.269 441 G CA -0.687 44.428 45.100 0.025 0.000 1.011 441 G HN 0.234 nan 8.290 nan 0.000 0.498 442 E N -0.465 119.785 120.200 0.083 0.000 2.289 442 E HA 0.453 4.803 4.350 0.000 0.000 0.278 442 E C 0.512 177.163 176.600 0.085 0.000 1.032 442 E CA -0.783 55.676 56.400 0.100 0.000 0.854 442 E CB 0.928 30.689 29.700 0.102 0.000 1.046 442 E HN 0.707 nan 8.360 nan 0.000 0.409 443 L N 4.490 125.764 121.223 0.086 0.000 2.559 443 L HA -0.010 4.330 4.340 0.000 0.000 0.282 443 L C -0.567 176.351 176.870 0.080 0.000 1.232 443 L CA 1.198 56.087 54.840 0.082 0.000 0.885 443 L CB 0.510 42.613 42.059 0.073 0.000 1.131 443 L HN 0.519 nan 8.230 nan 0.000 0.498 444 D N 3.576 124.027 120.400 0.084 0.000 2.336 444 D HA 0.162 4.802 4.640 0.000 0.000 0.248 444 D C 0.598 176.956 176.300 0.096 0.000 1.326 444 D CA -0.360 53.697 54.000 0.096 0.000 0.973 444 D CB 1.248 42.113 40.800 0.108 0.000 1.255 444 D HN 0.321 nan 8.370 nan 0.000 0.558 445 V N 3.542 123.502 119.914 0.078 0.000 2.358 445 V HA -0.229 3.891 4.120 0.000 0.000 0.246 445 V C 2.034 178.162 176.094 0.058 0.000 1.047 445 V CA 1.447 63.773 62.300 0.044 0.000 1.035 445 V CB -0.802 31.014 31.823 -0.011 0.000 0.658 445 V HN 0.631 nan 8.190 nan 0.000 0.452 446 Y N 1.268 121.551 120.300 -0.027 0.000 2.151 446 Y HA -0.323 4.227 4.550 0.000 0.000 0.284 446 Y C 2.647 178.556 175.900 0.015 0.000 1.166 446 Y CA 2.462 60.550 58.100 -0.019 0.000 1.163 446 Y CB -0.161 38.293 38.460 -0.009 0.000 0.974 446 Y HN 0.157 nan 8.280 nan 0.000 0.511 447 K N -0.146 120.340 120.400 0.143 0.000 2.025 447 K HA -0.148 4.172 4.320 0.000 0.000 0.207 447 K C 2.285 178.896 176.600 0.018 0.000 1.049 447 K CA 1.133 57.466 56.287 0.076 0.000 0.933 447 K CB -0.428 32.155 32.500 0.139 0.000 0.714 447 K HN 0.374 nan 8.250 nan 0.000 0.438 448 A N 1.149 123.999 122.820 0.051 0.000 1.940 448 A HA -0.125 4.195 4.320 0.000 0.000 0.219 448 A C 1.927 179.576 177.584 0.108 0.000 1.176 448 A CA 1.303 53.387 52.037 0.079 0.000 0.631 448 A CB -0.513 18.538 19.000 0.085 0.000 0.814 448 A HN 0.343 nan 8.150 nan 0.000 0.446 449 L N -0.675 120.548 121.223 0.001 0.000 2.591 449 L HA 0.068 4.408 4.340 0.000 0.000 0.228 449 L C 0.923 177.733 176.870 -0.100 0.000 1.133 449 L CA 0.285 55.097 54.840 -0.046 0.000 0.880 449 L CB -0.239 41.739 42.059 -0.137 0.000 1.033 449 L HN 0.389 nan 8.230 nan 0.000 0.450 450 N N -0.594 118.016 118.700 -0.150 0.000 2.197 450 N HA 0.022 4.762 4.740 0.000 0.000 0.228 450 N C 1.662 177.124 175.510 -0.079 0.000 1.212 450 N CA 0.296 53.235 53.050 -0.184 0.000 0.883 450 N CB 1.193 39.418 38.487 -0.438 0.000 1.107 450 N HN 0.152 nan 8.380 nan 0.000 0.519 451 V N -1.159 118.735 119.914 -0.034 0.000 2.469 451 V HA -0.036 4.084 4.120 0.000 0.000 0.251 451 V C 1.910 177.954 176.094 -0.083 0.000 1.064 451 V CA 1.891 64.133 62.300 -0.097 0.000 1.066 451 V CB -0.858 30.817 31.823 -0.248 0.000 0.667 451 V HN 0.157 nan 8.190 nan 0.000 0.461 452 A N 0.154 122.969 122.820 -0.010 0.000 2.345 452 A HA 0.292 4.612 4.320 0.000 0.000 0.225 452 A C 1.176 178.757 177.584 -0.005 0.000 1.243 452 A CA 0.160 52.197 52.037 -0.000 0.000 0.875 452 A CB -0.496 18.543 19.000 0.065 0.000 0.929 452 A HN 0.570 nan 8.150 nan 0.000 0.502 453 N N 1.121 119.809 118.700 -0.020 0.000 2.458 453 N HA 0.089 4.829 4.740 0.000 0.000 0.274 453 N C -0.631 174.872 175.510 -0.012 0.000 1.242 453 N CA 0.024 53.061 53.050 -0.021 0.000 0.904 453 N CB 0.454 38.915 38.487 -0.044 0.000 1.206 453 N HN 0.370 nan 8.380 nan 0.000 0.510 454 Q N 1.156 120.950 119.800 -0.009 0.000 2.314 454 Q HA 0.168 4.508 4.340 0.000 0.000 0.258 454 Q C 0.483 176.487 176.000 0.007 0.000 0.954 454 Q CA 0.223 56.028 55.803 0.003 0.000 0.890 454 Q CB 1.536 30.274 28.738 -0.001 0.000 1.210 454 Q HN 0.370 nan 8.270 nan 0.000 0.410 455 K N -0.912 119.497 120.400 0.015 0.000 2.340 455 K HA 0.793 5.113 4.320 0.000 0.000 0.244 455 K C -0.756 175.854 176.600 0.016 0.000 0.973 455 K CA -1.039 55.257 56.287 0.016 0.000 0.828 455 K CB 1.449 33.961 32.500 0.020 0.000 1.226 455 K HN 0.406 nan 8.250 nan 0.000 0.437 456 A N 1.980 124.808 122.820 0.014 0.000 2.491 456 A HA 0.227 4.547 4.320 0.000 0.000 0.261 456 A C -0.172 177.422 177.584 0.016 0.000 1.101 456 A CA -0.270 51.775 52.037 0.013 0.000 0.772 456 A CB -0.284 18.722 19.000 0.011 0.000 1.043 456 A HN 0.708 nan 8.150 nan 0.000 0.501 457 S N 0.000 115.710 115.700 0.017 0.000 2.498 457 S HA 0.000 4.470 4.470 0.000 0.000 0.327 457 S CA 0.000 58.211 58.200 0.017 0.000 1.107 457 S CB 0.000 63.211 63.200 0.019 0.000 0.593 457 S HN 0.000 nan 8.310 nan 0.000 0.517