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_E DATA FIRST_RESID 28 DATA SEQUENCE SEELYYSVEY KNTATFNKLV KKKSLNVVYN IPELHVAQIK MTKMHANALA DATA SEQUENCE NYKNDIKYIN ATCSTCITXX XXIDRTSNES LFSRQWDMNK ITNNGASYDD DATA SEQUENCE LPKHANTKIA IIDTGVMKNH DDLKNNFSTD SKNLVPLNGF RGTEPEETGD DATA SEQUENCE VHDVNDRKGH GTMVSGQTSA NGKLIGVAPN NKFTMYRVFG SKKTELLWVS DATA SEQUENCE KAIVQAANDG NQVINISVGS YIILDKNDHQ TFRKDEKVEY DALQKAINYA DATA SEQUENCE KKKKSIVVAA AGNDGIDVND KQKLKLQREY QGNGEVKDVP ASMDNVVTVG DATA SEQUENCE STDQKSNLSE FSNFGMNYTD IAAPGGSFAY LNQFGVDKWM NEGYMHKENI DATA SEQUENCE LTTANNGRYI YQAGTSLATP KVSGALALII DKYHLEKHPD KAIELLYQHG DATA SEQUENCE TSKNNKPFSR YGHGELDVYK ALNVANQKAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.628 174.600 0.047 0.000 1.055 28 S CA 0.000 58.229 58.200 0.049 0.000 1.107 28 S CB 0.000 63.230 63.200 0.051 0.000 0.593 29 E N 1.458 121.686 120.200 0.048 0.000 2.504 29 E HA 0.630 4.980 4.350 0.000 0.000 0.253 29 E C -0.280 176.352 176.600 0.052 0.000 1.151 29 E CA -0.996 55.426 56.400 0.037 0.000 0.972 29 E CB 0.203 29.921 29.700 0.030 0.000 1.247 29 E HN 0.577 nan 8.360 nan 0.000 0.519 30 E N -0.098 120.119 120.200 0.028 0.000 2.373 30 E HA 0.324 4.674 4.350 0.000 0.000 0.267 30 E C -0.375 176.254 176.600 0.048 0.000 1.032 30 E CA -0.091 56.329 56.400 0.032 0.000 0.889 30 E CB 0.582 30.263 29.700 -0.032 0.000 0.984 30 E HN 0.279 nan 8.360 nan 0.000 0.425 31 L N 1.871 123.146 121.223 0.087 0.000 2.303 31 L HA 0.400 4.740 4.340 0.000 0.000 0.256 31 L C -1.004 175.842 176.870 -0.040 0.000 1.034 31 L CA -1.195 53.656 54.840 0.019 0.000 0.832 31 L CB 1.185 43.176 42.059 -0.115 0.000 1.403 31 L HN 0.485 nan 8.230 nan 0.000 0.419 32 Y N 0.554 120.754 120.300 -0.167 0.000 2.365 32 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 32 Y C -0.660 175.103 175.900 -0.229 0.000 1.016 32 Y CA 0.114 58.150 58.100 -0.108 0.000 1.196 32 Y CB 0.255 38.630 38.460 -0.142 0.000 1.167 32 Y HN 0.186 nan 8.280 nan 0.000 0.509 33 Y N 0.607 120.995 120.300 0.146 0.000 2.409 33 Y HA 0.436 4.986 4.550 0.001 0.000 0.339 33 Y C 0.205 176.188 175.900 0.139 0.000 1.033 33 Y CA -0.795 57.388 58.100 0.137 0.000 1.094 33 Y CB 1.795 40.350 38.460 0.158 0.000 1.210 33 Y HN 0.388 nan 8.280 nan 0.000 0.456 34 S N 2.238 118.084 115.700 0.243 0.000 2.480 34 S HA 0.630 5.101 4.470 0.000 0.000 0.286 34 S C -0.821 173.906 174.600 0.211 0.000 1.180 34 S CA -0.705 57.605 58.200 0.184 0.000 1.075 34 S CB 0.862 64.119 63.200 0.094 0.000 0.996 34 S HN 0.350 nan 8.310 nan 0.000 0.487 35 V N 3.115 123.155 119.914 0.211 0.000 2.531 35 V HA 0.412 4.532 4.120 0.000 0.000 0.301 35 V C -0.207 175.977 176.094 0.150 0.000 1.034 35 V CA -0.745 61.686 62.300 0.220 0.000 0.865 35 V CB 1.776 33.773 31.823 0.291 0.000 0.995 35 V HN 0.881 nan 8.190 nan 0.000 0.424 36 E N 4.152 124.434 120.200 0.137 0.000 2.092 36 E HA 0.501 4.851 4.350 0.000 0.000 0.271 36 E C -1.254 175.361 176.600 0.025 0.000 0.919 36 E CA -0.553 55.863 56.400 0.027 0.000 0.760 36 E CB 0.955 30.730 29.700 0.125 0.000 1.106 36 E HN 0.688 nan 8.360 nan 0.000 0.408 37 Y N 2.790 123.036 120.300 -0.091 0.000 2.545 37 Y HA 0.514 5.064 4.550 0.000 0.000 0.324 37 Y C 0.784 176.633 175.900 -0.086 0.000 1.220 37 Y CA -0.930 57.114 58.100 -0.093 0.000 1.290 37 Y CB 0.625 38.926 38.460 -0.266 0.000 1.355 37 Y HN 0.174 nan 8.280 nan 0.000 0.516 38 K N -0.035 120.447 120.400 0.137 0.000 2.190 38 K HA 0.112 4.432 4.320 0.000 0.000 0.202 38 K C -0.303 176.230 176.600 -0.112 0.000 1.045 38 K CA 0.589 56.848 56.287 -0.047 0.000 0.976 38 K CB -0.238 32.264 32.500 0.003 0.000 0.849 38 K HN 0.738 nan 8.250 nan 0.000 0.468 39 N N -0.285 118.496 118.700 0.135 0.000 2.235 39 N HA 0.147 4.888 4.740 0.000 0.000 0.293 39 N C 0.194 175.913 175.510 0.349 0.000 1.083 39 N CA -0.042 53.105 53.050 0.162 0.000 0.801 39 N CB 1.721 40.265 38.487 0.096 0.000 1.559 39 N HN -0.208 nan 8.380 nan 0.000 0.472 40 T N 1.183 115.972 114.554 0.391 0.000 2.674 40 T HA -0.080 4.270 4.350 0.000 0.000 0.265 40 T C 1.700 176.509 174.700 0.182 0.000 1.039 40 T CA 1.951 64.252 62.100 0.336 0.000 1.150 40 T CB -0.436 68.607 68.868 0.292 0.000 0.864 40 T HN 0.667 nan 8.240 nan 0.000 0.427 41 A N 1.949 124.849 122.820 0.134 0.000 1.859 41 A HA -0.218 4.102 4.320 0.000 0.000 0.217 41 A C 2.655 180.268 177.584 0.048 0.000 1.198 41 A CA 2.900 54.980 52.037 0.072 0.000 0.629 41 A CB -1.549 17.487 19.000 0.060 0.000 0.830 41 A HN 0.660 nan 8.150 nan 0.000 0.446 42 T N -3.364 111.233 114.554 0.072 0.000 2.788 42 T HA -0.159 4.192 4.350 0.000 0.000 0.268 42 T C 1.705 176.420 174.700 0.025 0.000 1.044 42 T CA 1.554 63.682 62.100 0.048 0.000 1.139 42 T CB -0.511 68.401 68.868 0.074 0.000 0.867 42 T HN 0.368 nan 8.240 nan 0.000 0.454 43 F N 3.371 123.254 119.950 -0.111 0.000 2.102 43 F HA -0.009 4.518 4.527 0.000 0.000 0.298 43 F C 2.042 177.696 175.800 -0.243 0.000 1.105 43 F CA 1.294 59.139 58.000 -0.259 0.000 1.239 43 F CB -0.629 37.973 39.000 -0.664 0.000 0.991 43 F HN 0.047 nan 8.300 nan 0.000 0.474 44 N N 0.922 119.474 118.700 -0.247 0.000 2.104 44 N HA -0.178 4.562 4.740 0.000 0.000 0.190 44 N C 1.781 177.135 175.510 -0.261 0.000 1.024 44 N CA 1.522 54.405 53.050 -0.278 0.000 0.853 44 N CB -0.419 38.012 38.487 -0.093 0.000 1.008 44 N HN 0.409 nan 8.380 nan 0.000 0.424 45 K N 0.261 120.554 120.400 -0.179 0.000 2.057 45 K HA -0.075 4.245 4.320 0.000 0.000 0.207 45 K C 1.918 178.393 176.600 -0.209 0.000 1.049 45 K CA 0.592 56.789 56.287 -0.150 0.000 0.931 45 K CB -0.240 32.206 32.500 -0.089 0.000 0.714 45 K HN 0.010 nan 8.250 nan 0.000 0.440 46 L N 1.059 122.117 121.223 -0.275 0.000 2.017 46 L HA -0.168 4.173 4.340 0.000 0.000 0.208 46 L C 2.095 178.736 176.870 -0.382 0.000 1.073 46 L CA 1.448 56.080 54.840 -0.347 0.000 0.745 46 L CB -0.401 41.431 42.059 -0.378 0.000 0.894 46 L HN -0.083 nan 8.230 nan 0.000 0.432 47 V N -0.346 119.259 119.914 -0.515 0.000 2.287 47 V HA -0.302 3.818 4.120 0.000 0.000 0.248 47 V C 2.701 178.633 176.094 -0.270 0.000 1.053 47 V CA 1.692 63.717 62.300 -0.459 0.000 1.027 47 V CB -0.697 30.765 31.823 -0.602 0.000 0.646 47 V HN 0.401 nan 8.190 nan 0.000 0.447 48 K N 0.105 120.364 120.400 -0.234 0.000 2.097 48 K HA -0.171 4.149 4.320 0.000 0.000 0.205 48 K C 2.159 178.685 176.600 -0.124 0.000 1.050 48 K CA 1.407 57.603 56.287 -0.151 0.000 0.938 48 K CB -0.321 32.104 32.500 -0.125 0.000 0.718 48 K HN 0.456 nan 8.250 nan 0.000 0.442 49 K N 0.979 121.295 120.400 -0.139 0.000 2.025 49 K HA -0.095 4.225 4.320 0.000 0.000 0.207 49 K C 1.302 177.844 176.600 -0.097 0.000 1.049 49 K CA 1.173 57.396 56.287 -0.108 0.000 0.933 49 K CB 0.206 32.637 32.500 -0.116 0.000 0.714 49 K HN -0.162 nan 8.250 nan 0.000 0.438 50 K N 0.746 121.070 120.400 -0.128 0.000 2.404 50 K HA 0.109 4.429 4.320 0.000 0.000 0.194 50 K C 0.025 176.586 176.600 -0.065 0.000 1.023 50 K CA 0.207 56.441 56.287 -0.088 0.000 1.094 50 K CB 0.545 32.977 32.500 -0.113 0.000 0.841 50 K HN 0.122 nan 8.250 nan 0.000 0.523 51 S N 1.128 116.777 115.700 -0.085 0.000 3.559 51 S HA -0.161 4.310 4.470 0.000 0.000 0.369 51 S C 0.214 174.771 174.600 -0.071 0.000 0.987 51 S CA 0.211 58.367 58.200 -0.072 0.000 1.187 51 S CB -1.802 61.370 63.200 -0.046 0.000 0.914 51 S HN 0.311 nan 8.310 nan 0.000 0.480 52 L N 1.144 122.307 121.223 -0.100 0.000 2.426 52 L HA 0.243 4.583 4.340 0.000 0.000 0.271 52 L C 0.953 177.785 176.870 -0.063 0.000 1.169 52 L CA -0.275 54.517 54.840 -0.079 0.000 0.836 52 L CB 0.270 42.265 42.059 -0.107 0.000 1.112 52 L HN 0.203 nan 8.230 nan 0.000 0.465 53 N N 2.472 121.148 118.700 -0.040 0.000 2.719 53 N HA 0.137 4.877 4.740 0.000 0.000 0.243 53 N C -0.920 174.594 175.510 0.007 0.000 1.104 53 N CA -0.310 52.723 53.050 -0.029 0.000 0.981 53 N CB 0.449 38.906 38.487 -0.051 0.000 1.290 53 N HN 0.260 nan 8.380 nan 0.000 0.513 54 V N 3.730 123.663 119.914 0.033 0.000 2.439 54 V HA 0.026 4.146 4.120 0.000 0.000 0.271 54 V C 1.600 177.764 176.094 0.117 0.000 1.040 54 V CA -0.247 62.117 62.300 0.107 0.000 1.002 54 V CB 0.837 32.737 31.823 0.127 0.000 1.000 54 V HN 0.533 nan 8.190 nan 0.000 0.477 55 V N 2.354 122.371 119.914 0.171 0.000 3.660 55 V HA 0.425 4.545 4.120 0.000 0.000 0.276 55 V C 0.031 176.339 176.094 0.356 0.000 1.317 55 V CA 0.356 62.789 62.300 0.223 0.000 1.097 55 V CB -0.551 31.421 31.823 0.248 0.000 0.863 55 V HN 0.657 nan 8.190 nan 0.000 0.438 56 Y N 0.551 120.954 120.300 0.171 0.000 2.521 56 Y HA 0.651 5.202 4.550 0.000 0.000 0.328 56 Y C -1.197 174.801 175.900 0.164 0.000 1.151 56 Y CA -1.016 57.186 58.100 0.169 0.000 1.054 56 Y CB 1.807 40.421 38.460 0.256 0.000 1.338 56 Y HN 0.273 nan 8.280 nan 0.000 0.453 57 N N 3.600 122.237 118.700 -0.104 0.000 2.367 57 N HA 0.563 5.304 4.740 0.000 0.000 0.278 57 N C -2.099 173.349 175.510 -0.103 0.000 1.117 57 N CA -0.465 52.595 53.050 0.017 0.000 0.867 57 N CB 1.615 40.154 38.487 0.087 0.000 1.649 57 N HN 0.541 nan 8.380 nan 0.000 0.479 58 I N 3.988 124.538 120.570 -0.032 0.000 2.595 58 I HA 0.320 4.490 4.170 0.000 0.000 0.275 58 I C -1.719 174.309 176.117 -0.147 0.000 1.092 58 I CA -1.926 59.311 61.300 -0.106 0.000 1.145 58 I CB 1.792 39.740 38.000 -0.086 0.000 1.276 58 I HN 0.414 nan 8.210 nan 0.000 0.497 59 P HA -0.185 nan 4.420 nan 0.000 0.216 59 P C 1.127 178.209 177.300 -0.364 0.000 1.153 59 P CA 1.459 64.474 63.100 -0.142 0.000 0.858 59 P CB 0.349 32.007 31.700 -0.071 0.000 0.789 60 E N -0.797 119.210 120.200 -0.322 0.000 2.160 60 E HA -0.108 4.242 4.350 0.000 0.000 0.195 60 E C 1.643 178.002 176.600 -0.402 0.000 0.991 60 E CA 0.973 57.153 56.400 -0.366 0.000 0.810 60 E CB -0.714 28.682 29.700 -0.507 0.000 0.742 60 E HN 0.297 nan 8.360 nan 0.000 0.466 61 L N -1.220 119.775 121.223 -0.381 0.000 2.693 61 L HA 0.244 4.584 4.340 0.000 0.000 0.235 61 L C -0.371 176.338 176.870 -0.268 0.000 1.127 61 L CA -0.164 54.527 54.840 -0.249 0.000 0.914 61 L CB -0.288 41.664 42.059 -0.179 0.000 1.193 61 L HN 0.198 nan 8.230 nan 0.000 0.502 62 H N -0.776 118.036 119.070 -0.430 0.000 2.770 62 H HA -0.110 4.446 4.556 0.000 0.000 0.309 62 H C -0.363 174.233 175.328 -1.220 0.000 1.206 62 H CA 0.583 55.997 56.048 -1.058 0.000 1.147 62 H CB -1.593 27.705 29.762 -0.773 0.000 1.422 62 H HN 0.251 nan 8.280 nan 0.000 0.420 63 V N -2.846 116.729 119.914 -0.566 0.000 2.735 63 V HA 1.006 5.126 4.120 0.000 0.000 0.310 63 V C 0.043 176.145 176.094 0.015 0.000 1.061 63 V CA -0.301 61.861 62.300 -0.230 0.000 0.913 63 V CB 2.526 34.302 31.823 -0.078 0.000 1.005 63 V HN 0.536 nan 8.190 nan 0.000 0.428 64 A N 3.055 125.960 122.820 0.142 0.000 2.593 64 A HA 0.849 5.169 4.320 0.000 0.000 0.290 64 A C -1.097 176.650 177.584 0.271 0.000 1.126 64 A CA -0.773 51.413 52.037 0.248 0.000 0.695 64 A CB 2.196 21.377 19.000 0.302 0.000 1.290 64 A HN 1.013 nan 8.150 nan 0.000 0.414 65 Q N 0.438 120.428 119.800 0.316 0.000 2.333 65 Q HA 0.734 5.074 4.340 0.000 0.000 0.267 65 Q C -1.739 174.425 176.000 0.273 0.000 1.012 65 Q CA -0.450 55.534 55.803 0.302 0.000 0.824 65 Q CB 1.307 30.249 28.738 0.339 0.000 1.290 65 Q HN 0.659 nan 8.270 nan 0.000 0.449 66 I N 3.057 123.771 120.570 0.239 0.000 2.533 66 I HA 0.356 4.526 4.170 0.000 0.000 0.290 66 I C -0.650 175.509 176.117 0.070 0.000 1.056 66 I CA -0.851 60.545 61.300 0.160 0.000 1.057 66 I CB 2.128 40.243 38.000 0.190 0.000 1.240 66 I HN 0.430 nan 8.210 nan 0.000 0.423 67 K N 8.675 129.015 120.400 -0.100 0.000 2.267 67 K HA 0.653 4.973 4.320 0.000 0.000 0.282 67 K C -0.838 175.713 176.600 -0.081 0.000 1.078 67 K CA -0.217 55.909 56.287 -0.267 0.000 0.903 67 K CB 0.592 32.789 32.500 -0.505 0.000 1.111 67 K HN 0.715 nan 8.250 nan 0.000 0.475 68 M N 0.375 120.005 119.600 0.049 0.000 2.773 68 M HA 0.300 4.780 4.480 0.000 0.000 0.270 68 M C -0.536 175.841 176.300 0.129 0.000 1.238 68 M CA -1.043 54.278 55.300 0.035 0.000 0.832 68 M CB 1.425 34.041 32.600 0.027 0.000 1.672 68 M HN 0.373 nan 8.290 nan 0.000 0.480 69 T N -1.743 112.816 114.554 0.008 0.000 2.828 69 T HA 0.275 4.626 4.350 0.000 0.000 0.290 69 T C 0.709 175.485 174.700 0.126 0.000 1.019 69 T CA -0.323 61.825 62.100 0.081 0.000 1.031 69 T CB 1.595 70.463 68.868 -0.001 0.000 1.001 69 T HN 0.928 nan 8.240 nan 0.000 0.531 70 K N 0.439 120.941 120.400 0.170 0.000 2.026 70 K HA -0.093 4.227 4.320 0.000 0.000 0.208 70 K C 2.339 178.894 176.600 -0.075 0.000 1.048 70 K CA 1.429 57.775 56.287 0.098 0.000 0.929 70 K CB -0.301 32.296 32.500 0.162 0.000 0.713 70 K HN 0.704 nan 8.250 nan 0.000 0.439 71 M N -0.366 119.240 119.600 0.010 0.000 2.108 71 M HA -0.179 4.301 4.480 0.000 0.000 0.261 71 M C 1.932 178.201 176.300 -0.051 0.000 1.066 71 M CA 1.616 56.898 55.300 -0.031 0.000 1.107 71 M CB -0.384 32.233 32.600 0.029 0.000 1.356 71 M HN 0.238 nan 8.290 nan 0.000 0.406 72 H N -0.176 118.837 119.070 -0.096 0.000 2.423 72 H HA 0.060 4.616 4.556 0.001 0.000 0.297 72 H C 2.157 177.412 175.328 -0.122 0.000 1.075 72 H CA 1.550 57.550 56.048 -0.080 0.000 1.342 72 H CB -0.320 29.410 29.762 -0.053 0.000 1.395 72 H HN 0.392 nan 8.280 nan 0.000 0.530 73 A N 0.979 123.724 122.820 -0.126 0.000 1.877 73 A HA -0.196 4.125 4.320 0.000 0.000 0.216 73 A C 2.172 179.665 177.584 -0.150 0.000 1.186 73 A CA 1.639 53.517 52.037 -0.265 0.000 0.620 73 A CB -0.319 18.186 19.000 -0.825 0.000 0.822 73 A HN 0.391 nan 8.150 nan 0.000 0.443 74 N N 0.533 119.033 118.700 -0.333 0.000 2.104 74 N HA -0.148 4.592 4.740 0.000 0.000 0.190 74 N C 1.939 177.375 175.510 -0.123 0.000 1.024 74 N CA 1.624 54.457 53.050 -0.361 0.000 0.853 74 N CB -0.555 37.660 38.487 -0.454 0.000 1.008 74 N HN 0.473 nan 8.380 nan 0.000 0.424 75 A N 1.116 123.878 122.820 -0.097 0.000 1.933 75 A HA -0.092 4.228 4.320 0.000 0.000 0.218 75 A C 2.225 179.888 177.584 0.131 0.000 1.175 75 A CA 0.902 52.922 52.037 -0.028 0.000 0.628 75 A CB -0.627 18.324 19.000 -0.082 0.000 0.814 75 A HN 0.218 nan 8.150 nan 0.000 0.444 76 L N -0.327 120.979 121.223 0.137 0.000 2.141 76 L HA 0.018 4.358 4.340 0.000 0.000 0.209 76 L C 2.528 179.574 176.870 0.294 0.000 1.094 76 L CA 1.818 56.800 54.840 0.236 0.000 0.763 76 L CB -0.634 41.494 42.059 0.114 0.000 0.908 76 L HN 0.330 nan 8.230 nan 0.000 0.437 77 A N -0.843 122.094 122.820 0.194 0.000 2.172 77 A HA -0.129 4.191 4.320 0.000 0.000 0.216 77 A C 1.794 179.458 177.584 0.133 0.000 1.154 77 A CA 1.272 53.426 52.037 0.195 0.000 0.701 77 A CB -0.680 18.462 19.000 0.236 0.000 0.789 77 A HN 0.576 nan 8.150 nan 0.000 0.465 78 N N -1.050 117.693 118.700 0.072 0.000 2.463 78 N HA -0.013 4.727 4.740 0.000 0.000 0.181 78 N C -0.513 174.901 175.510 -0.160 0.000 1.078 78 N CA 0.511 53.511 53.050 -0.083 0.000 0.902 78 N CB -0.266 38.091 38.487 -0.216 0.000 0.970 78 N HN 0.602 nan 8.380 nan 0.000 0.451 79 Y N 1.495 121.808 120.300 0.022 0.000 2.735 79 Y HA 0.173 4.724 4.550 0.000 0.000 0.354 79 Y C 1.345 177.262 175.900 0.029 0.000 1.288 79 Y CA -0.283 57.831 58.100 0.023 0.000 1.836 79 Y CB 0.016 38.494 38.460 0.030 0.000 1.920 79 Y HN -0.155 nan 8.280 nan 0.000 0.438 80 K N -0.036 120.412 120.400 0.080 0.000 2.360 80 K HA -0.139 4.181 4.320 0.000 0.000 0.201 80 K C 0.974 177.604 176.600 0.050 0.000 1.046 80 K CA 0.671 56.989 56.287 0.051 0.000 0.945 80 K CB 0.144 32.651 32.500 0.012 0.000 0.750 80 K HN 0.515 nan 8.250 nan 0.000 0.464 81 N N 1.209 119.953 118.700 0.074 0.000 2.331 81 N HA -0.095 4.645 4.740 0.000 0.000 0.180 81 N C 0.859 176.420 175.510 0.084 0.000 1.019 81 N CA 1.132 54.221 53.050 0.065 0.000 0.881 81 N CB 0.117 38.646 38.487 0.070 0.000 0.972 81 N HN 0.245 nan 8.380 nan 0.000 0.435 82 D N -0.581 119.898 120.400 0.131 0.000 2.514 82 D HA 0.138 4.778 4.640 0.000 0.000 0.249 82 D C 0.337 176.744 176.300 0.179 0.000 1.036 82 D CA 0.136 54.228 54.000 0.153 0.000 0.911 82 D CB 1.142 42.038 40.800 0.160 0.000 1.145 82 D HN 0.045 nan 8.370 nan 0.000 0.495 83 I N 1.679 122.350 120.570 0.168 0.000 2.354 83 I HA 0.192 4.362 4.170 0.000 0.000 0.292 83 I C 1.296 177.434 176.117 0.036 0.000 0.989 83 I CA -0.238 61.156 61.300 0.156 0.000 1.188 83 I CB 2.286 40.405 38.000 0.198 0.000 1.342 83 I HN -0.163 nan 8.210 nan 0.000 0.457 84 K N 4.822 125.196 120.400 -0.043 0.000 2.141 84 K HA 0.088 4.408 4.320 0.000 0.000 0.202 84 K C -0.611 175.686 176.600 -0.504 0.000 1.045 84 K CA 1.012 57.112 56.287 -0.312 0.000 0.971 84 K CB 0.515 32.817 32.500 -0.331 0.000 0.795 84 K HN 0.462 nan 8.250 nan 0.000 0.459 85 Y N -0.543 119.805 120.300 0.081 0.000 2.609 85 Y HA 0.448 4.999 4.550 0.000 0.000 0.336 85 Y C -0.721 175.231 175.900 0.086 0.000 1.129 85 Y CA -1.377 56.765 58.100 0.070 0.000 1.040 85 Y CB 1.762 40.245 38.460 0.038 0.000 1.310 85 Y HN -0.178 nan 8.280 nan 0.000 0.460 86 I N 3.298 124.018 120.570 0.249 0.000 2.644 86 I HA 0.350 4.521 4.170 0.000 0.000 0.291 86 I C -1.335 174.769 176.117 -0.021 0.000 1.180 86 I CA -0.884 60.520 61.300 0.173 0.000 1.040 86 I CB 2.052 40.198 38.000 0.243 0.000 1.255 86 I HN 0.880 nan 8.210 nan 0.000 0.422 87 N N 3.422 122.144 118.700 0.037 0.000 2.484 87 N HA 0.586 5.326 4.740 0.000 0.000 0.269 87 N C -0.950 174.616 175.510 0.093 0.000 1.237 87 N CA -0.668 52.333 53.050 -0.082 0.000 0.838 87 N CB 2.617 41.024 38.487 -0.134 0.000 1.593 87 N HN 0.531 nan 8.380 nan 0.000 0.485 88 A N 1.060 123.878 122.820 -0.004 0.000 2.511 88 A HA 0.299 4.619 4.320 0.000 0.000 0.242 88 A C 0.418 177.920 177.584 -0.138 0.000 1.069 88 A CA 0.198 52.095 52.037 -0.233 0.000 0.763 88 A CB -0.403 18.460 19.000 -0.229 0.000 1.001 88 A HN 0.609 nan 8.150 nan 0.000 0.498 89 T N 2.373 116.840 114.554 -0.144 0.000 2.928 89 T HA 0.285 4.635 4.350 0.000 0.000 0.305 89 T C 0.740 175.371 174.700 -0.115 0.000 1.035 89 T CA 0.356 62.394 62.100 -0.103 0.000 1.145 89 T CB -0.466 68.338 68.868 -0.105 0.000 0.963 89 T HN 1.007 nan 8.240 nan 0.000 0.545 90 C N 2.640 121.883 119.300 -0.094 0.000 2.593 90 C HA 0.549 5.009 4.460 0.000 0.000 0.409 90 C C 1.938 176.895 174.990 -0.056 0.000 1.304 90 C CA -0.582 58.394 59.018 -0.071 0.000 2.007 90 C CB 0.210 27.914 27.740 -0.060 0.000 2.614 90 C HN 0.914 nan 8.230 nan 0.000 0.585 91 S N 1.581 117.268 115.700 -0.022 0.000 2.370 91 S HA -0.021 4.450 4.470 0.000 0.000 0.214 91 S C 1.663 176.277 174.600 0.023 0.000 1.033 91 S CA 1.225 59.448 58.200 0.038 0.000 0.941 91 S CB -0.572 62.649 63.200 0.035 0.000 0.886 91 S HN 1.081 nan 8.310 nan 0.000 0.521 92 T N -0.221 114.337 114.554 0.006 0.000 3.406 92 T HA 0.232 4.583 4.350 0.000 0.000 0.244 92 T C 1.357 176.059 174.700 0.003 0.000 0.949 92 T CA -0.133 61.968 62.100 0.001 0.000 0.926 92 T CB -1.055 67.819 68.868 0.010 0.000 1.089 92 T HN 0.369 nan 8.240 nan 0.000 0.604 93 C N 0.893 120.183 119.300 -0.016 0.000 2.610 93 C HA 0.265 4.725 4.460 0.000 0.000 0.285 93 C C 1.198 176.181 174.990 -0.012 0.000 1.267 93 C CA -0.179 58.829 59.018 -0.016 0.000 1.716 93 C CB -0.653 27.055 27.740 -0.053 0.000 2.117 93 C HN 0.624 nan 8.230 nan 0.000 0.481 94 I N 2.071 122.606 120.570 -0.058 0.000 2.618 94 I HA 0.191 4.362 4.170 0.000 0.000 0.284 94 I C 0.838 176.944 176.117 -0.019 0.000 1.146 94 I CA 1.043 62.308 61.300 -0.058 0.000 1.425 94 I CB 0.169 38.113 38.000 -0.094 0.000 1.383 94 I HN 0.496 nan 8.210 nan 0.000 0.562 101 D N 6.353 126.648 120.400 -0.175 0.000 2.317 101 D HA 0.297 4.937 4.640 0.000 0.000 0.252 101 D C 0.860 177.027 176.300 -0.223 0.000 1.174 101 D CA -0.004 53.904 54.000 -0.153 0.000 0.866 101 D CB 0.866 41.611 40.800 -0.091 0.000 1.127 101 D HN 0.647 nan 8.370 nan 0.000 0.467 102 R N 1.310 121.672 120.500 -0.230 0.000 2.538 102 R HA 0.091 4.432 4.340 0.000 0.000 0.372 102 R C 0.142 176.416 176.300 -0.043 0.000 0.950 102 R CA -0.073 55.865 56.100 -0.271 0.000 1.168 102 R CB -0.166 29.668 30.300 -0.778 0.000 1.542 102 R HN 0.368 nan 8.270 nan 0.000 0.536 103 T N -2.357 112.178 114.554 -0.033 0.000 3.041 103 T HA 0.127 4.477 4.350 0.000 0.000 0.276 103 T C 0.831 175.534 174.700 0.005 0.000 0.948 103 T CA 0.302 62.409 62.100 0.012 0.000 0.885 103 T CB 0.314 69.186 68.868 0.007 0.000 1.175 103 T HN 0.203 nan 8.240 nan 0.000 0.529 104 S N 1.939 117.633 115.700 -0.010 0.000 2.617 104 S HA 0.206 4.676 4.470 0.000 0.000 0.255 104 S C 1.147 175.745 174.600 -0.002 0.000 1.318 104 S CA -0.385 57.810 58.200 -0.008 0.000 0.978 104 S CB 0.248 63.439 63.200 -0.015 0.000 0.961 104 S HN 0.167 nan 8.310 nan 0.000 0.582 105 N N 1.099 119.797 118.700 -0.004 0.000 2.223 105 N HA -0.064 4.676 4.740 0.000 0.000 0.185 105 N C 1.282 176.789 175.510 -0.004 0.000 1.016 105 N CA 1.111 54.159 53.050 -0.003 0.000 0.863 105 N CB -0.407 38.078 38.487 -0.003 0.000 0.983 105 N HN 0.643 nan 8.380 nan 0.000 0.429 106 E N 0.244 120.441 120.200 -0.005 0.000 2.478 106 E HA 0.049 4.399 4.350 0.000 0.000 0.194 106 E C 0.174 176.765 176.600 -0.015 0.000 1.045 106 E CA -0.073 56.323 56.400 -0.006 0.000 0.868 106 E CB 0.091 29.792 29.700 0.002 0.000 0.885 106 E HN 0.070 nan 8.360 nan 0.000 0.505 107 S N 0.372 116.066 115.700 -0.011 0.000 2.564 107 S HA 0.155 4.625 4.470 0.000 0.000 0.278 107 S C 0.992 175.582 174.600 -0.016 0.000 1.333 107 S CA -0.306 57.889 58.200 -0.007 0.000 1.048 107 S CB 0.464 63.675 63.200 0.018 0.000 0.900 107 S HN 0.140 nan 8.310 nan 0.000 0.505 108 L N 4.782 125.977 121.223 -0.046 0.000 2.640 108 L HA 0.239 4.580 4.340 0.000 0.000 0.230 108 L C 1.521 178.372 176.870 -0.032 0.000 1.123 108 L CA -0.009 54.776 54.840 -0.093 0.000 0.900 108 L CB -0.293 41.609 42.059 -0.262 0.000 1.146 108 L HN 0.726 nan 8.230 nan 0.000 0.484 109 F N 1.822 121.711 119.950 -0.102 0.000 2.154 109 F HA -0.323 4.204 4.527 0.000 0.000 0.301 109 F C 2.699 178.481 175.800 -0.031 0.000 1.087 109 F CA 1.862 59.815 58.000 -0.078 0.000 1.274 109 F CB -0.097 38.851 39.000 -0.087 0.000 1.009 109 F HN 0.196 nan 8.300 nan 0.000 0.485 110 S N -0.138 115.548 115.700 -0.023 0.000 2.469 110 S HA -0.149 4.321 4.470 0.000 0.000 0.238 110 S C 1.862 176.412 174.600 -0.084 0.000 0.998 110 S CA 0.859 59.019 58.200 -0.067 0.000 0.957 110 S CB -0.615 62.597 63.200 0.021 0.000 0.764 110 S HN 0.549 nan 8.310 nan 0.000 0.514 111 R N 0.703 121.158 120.500 -0.074 0.000 2.280 111 R HA 0.204 4.544 4.340 0.000 0.000 0.195 111 R C 0.482 176.774 176.300 -0.013 0.000 0.935 111 R CA 0.200 56.310 56.100 0.016 0.000 1.033 111 R CB -0.028 30.309 30.300 0.062 0.000 0.964 111 R HN 0.542 nan 8.270 nan 0.000 0.489 112 Q N 1.717 121.386 119.800 -0.219 0.000 2.837 112 Q HA -0.021 4.319 4.340 0.000 0.000 0.235 112 Q C 0.550 176.334 176.000 -0.360 0.000 1.348 112 Q CA -0.278 55.316 55.803 -0.348 0.000 0.990 112 Q CB 0.066 28.563 28.738 -0.403 0.000 1.570 112 Q HN 0.478 nan 8.270 nan 0.000 0.575 113 W N 2.749 123.992 121.300 -0.095 0.000 2.342 113 W HA -0.222 4.438 4.660 0.000 0.000 0.297 113 W C 0.783 177.271 176.519 -0.052 0.000 1.213 113 W CA 1.476 58.780 57.345 -0.069 0.000 1.251 113 W CB -0.617 28.842 29.460 -0.002 0.000 1.136 113 W HN 0.462 nan 8.180 nan 0.000 0.526 114 D N 1.151 120.980 120.400 -0.951 0.000 2.144 114 D HA -0.253 4.388 4.640 0.000 0.000 0.199 114 D C 1.932 178.060 176.300 -0.287 0.000 0.984 114 D CA 1.605 55.135 54.000 -0.785 0.000 0.834 114 D CB -0.895 39.205 40.800 -1.167 0.000 0.955 114 D HN 0.178 nan 8.370 nan 0.000 0.465 115 M N 0.693 120.126 119.600 -0.278 0.000 2.236 115 M HA 0.029 4.509 4.480 0.000 0.000 0.266 115 M C 1.640 177.947 176.300 0.011 0.000 1.070 115 M CA 0.889 56.144 55.300 -0.074 0.000 1.137 115 M CB -0.329 32.260 32.600 -0.017 0.000 1.378 115 M HN -0.102 nan 8.290 nan 0.000 0.426 116 N N -0.130 118.488 118.700 -0.137 0.000 2.223 116 N HA -0.179 4.562 4.740 0.000 0.000 0.185 116 N C 1.626 177.175 175.510 0.065 0.000 1.016 116 N CA 1.020 54.057 53.050 -0.022 0.000 0.863 116 N CB -0.128 38.293 38.487 -0.110 0.000 0.983 116 N HN 0.217 nan 8.380 nan 0.000 0.429 117 K N 2.162 122.603 120.400 0.069 0.000 2.057 117 K HA -0.031 4.290 4.320 0.000 0.000 0.207 117 K C 1.898 178.549 176.600 0.084 0.000 1.049 117 K CA 0.873 57.222 56.287 0.104 0.000 0.931 117 K CB -0.328 32.273 32.500 0.169 0.000 0.714 117 K HN 0.367 nan 8.250 nan 0.000 0.440 118 I N -1.893 118.722 120.570 0.074 0.000 3.793 118 I HA 0.147 4.317 4.170 0.000 0.000 0.315 118 I C 0.519 176.682 176.117 0.077 0.000 1.275 118 I CA 0.896 62.240 61.300 0.074 0.000 1.214 118 I CB -0.097 37.937 38.000 0.057 0.000 1.018 118 I HN 0.080 nan 8.210 nan 0.000 0.439 119 T N -3.106 111.500 114.554 0.086 0.000 3.252 119 T HA 0.296 4.647 4.350 0.000 0.000 0.286 119 T C 0.285 175.032 174.700 0.078 0.000 1.013 119 T CA -0.474 61.670 62.100 0.075 0.000 0.914 119 T CB -0.550 68.339 68.868 0.035 0.000 1.131 119 T HN 0.318 nan 8.240 nan 0.000 0.529 120 N N 3.162 121.870 118.700 0.014 0.000 2.714 120 N HA -0.171 4.569 4.740 0.000 0.000 0.253 120 N C -0.530 174.978 175.510 -0.004 0.000 1.024 120 N CA 0.877 53.860 53.050 -0.111 0.000 0.726 120 N CB -1.794 36.401 38.487 -0.487 0.000 0.908 120 N HN 0.584 nan 8.380 nan 0.000 0.542 121 N N -1.722 117.033 118.700 0.092 0.000 2.740 121 N HA -0.204 4.536 4.740 0.000 0.000 0.248 121 N C 1.087 176.796 175.510 0.332 0.000 1.062 121 N CA 2.101 55.255 53.050 0.173 0.000 0.704 121 N CB -1.422 37.123 38.487 0.097 0.000 0.968 121 N HN 1.001 nan 8.380 nan 0.000 0.547 122 G N -1.874 107.192 108.800 0.443 0.000 2.195 122 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 122 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 122 G C 1.151 176.206 174.900 0.259 0.000 0.984 122 G CA 1.052 46.429 45.100 0.461 0.000 0.633 122 G HN 1.082 nan 8.290 nan 0.000 0.525 123 A N 1.042 123.955 122.820 0.155 0.000 1.940 123 A HA 0.153 4.474 4.320 0.000 0.000 0.219 123 A C 2.672 180.363 177.584 0.178 0.000 1.176 123 A CA 2.828 54.939 52.037 0.125 0.000 0.631 123 A CB -0.809 18.202 19.000 0.018 0.000 0.814 123 A HN 1.727 nan 8.150 nan 0.000 0.446 124 S N -1.568 114.228 115.700 0.161 0.000 2.507 124 S HA -0.141 4.329 4.470 0.000 0.000 0.235 124 S C 1.581 176.111 174.600 -0.116 0.000 0.988 124 S CA 1.075 59.312 58.200 0.062 0.000 0.944 124 S CB -0.812 62.392 63.200 0.007 0.000 0.762 124 S HN 0.562 nan 8.310 nan 0.000 0.526 125 Y N 2.238 122.558 120.300 0.033 0.000 2.421 125 Y HA 0.028 4.578 4.550 0.001 0.000 0.292 125 Y C 1.735 177.619 175.900 -0.026 0.000 1.136 125 Y CA 0.754 58.837 58.100 -0.027 0.000 1.255 125 Y CB -0.348 38.050 38.460 -0.105 0.000 0.991 125 Y HN 0.299 nan 8.280 nan 0.000 0.552 126 D N -0.619 119.846 120.400 0.108 0.000 2.355 126 D HA -0.071 4.569 4.640 0.000 0.000 0.218 126 D C 0.563 176.879 176.300 0.027 0.000 1.004 126 D CA 0.750 54.787 54.000 0.062 0.000 0.880 126 D CB -0.007 40.832 40.800 0.064 0.000 0.911 126 D HN 0.415 nan 8.370 nan 0.000 0.528 127 D N 0.062 120.464 120.400 0.004 0.000 2.395 127 D HA 0.104 4.744 4.640 0.000 0.000 0.213 127 D C 0.836 177.093 176.300 -0.071 0.000 1.110 127 D CA -0.139 53.833 54.000 -0.046 0.000 0.835 127 D CB 1.017 41.765 40.800 -0.087 0.000 0.965 127 D HN 0.180 nan 8.370 nan 0.000 0.505 128 L N 2.353 123.553 121.223 -0.039 0.000 2.467 128 L HA 0.163 4.504 4.340 0.000 0.000 0.270 128 L C -1.737 175.100 176.870 -0.054 0.000 1.205 128 L CA -1.225 53.590 54.840 -0.042 0.000 0.828 128 L CB -0.119 41.949 42.059 0.016 0.000 1.101 128 L HN -0.186 nan 8.230 nan 0.000 0.479 129 P HA 0.146 nan 4.420 nan 0.000 0.277 129 P C -0.457 176.840 177.300 -0.006 0.000 1.240 129 P CA -0.547 62.523 63.100 -0.050 0.000 0.798 129 P CB 1.024 32.675 31.700 -0.080 0.000 0.979 130 K N 0.331 120.746 120.400 0.024 0.000 2.148 130 K HA -0.066 4.254 4.320 0.000 0.000 0.204 130 K C 0.287 176.775 176.600 -0.186 0.000 1.050 130 K CA 1.339 57.587 56.287 -0.064 0.000 0.942 130 K CB -0.695 31.766 32.500 -0.066 0.000 0.724 130 K HN 0.607 nan 8.250 nan 0.000 0.446 131 H N -1.253 117.821 119.070 0.007 0.000 2.551 131 H HA 0.521 5.078 4.556 0.001 0.000 0.321 131 H C -0.878 174.454 175.328 0.007 0.000 1.028 131 H CA -0.690 55.366 56.048 0.013 0.000 1.215 131 H CB 1.621 31.400 29.762 0.029 0.000 1.414 131 H HN -0.004 nan 8.280 nan 0.000 0.480 132 A N 3.072 125.944 122.820 0.088 0.000 3.173 132 A HA 0.170 4.491 4.320 0.000 0.000 0.304 132 A C 0.543 178.164 177.584 0.062 0.000 1.318 132 A CA -0.613 51.459 52.037 0.059 0.000 1.069 132 A CB -0.294 18.729 19.000 0.039 0.000 1.147 132 A HN 0.696 nan 8.150 nan 0.000 0.547 133 N N 0.245 118.989 118.700 0.074 0.000 2.354 133 N HA -0.040 4.700 4.740 0.000 0.000 0.179 133 N C 0.495 176.030 175.510 0.041 0.000 1.021 133 N CA 0.729 53.814 53.050 0.058 0.000 0.887 133 N CB -0.117 38.407 38.487 0.062 0.000 0.974 133 N HN 0.490 nan 8.380 nan 0.000 0.437 134 T N 2.204 116.782 114.554 0.041 0.000 2.934 134 T HA 0.045 4.395 4.350 0.000 0.000 0.306 134 T C 0.461 175.188 174.700 0.045 0.000 1.042 134 T CA 0.451 62.573 62.100 0.038 0.000 1.145 134 T CB 0.639 69.528 68.868 0.035 0.000 0.982 134 T HN 0.033 nan 8.240 nan 0.000 0.544 135 K N 2.875 123.303 120.400 0.047 0.000 2.185 135 K HA 0.487 4.807 4.320 0.000 0.000 0.269 135 K C -0.445 176.207 176.600 0.087 0.000 0.987 135 K CA -0.553 55.770 56.287 0.059 0.000 0.865 135 K CB 1.551 34.078 32.500 0.044 0.000 1.090 135 K HN 0.499 nan 8.250 nan 0.000 0.450 136 I N 2.610 123.254 120.570 0.123 0.000 2.312 136 I HA 0.230 4.400 4.170 0.000 0.000 0.290 136 I C -0.009 176.231 176.117 0.204 0.000 1.008 136 I CA -0.610 60.778 61.300 0.146 0.000 1.226 136 I CB 1.588 39.678 38.000 0.151 0.000 1.371 136 I HN 0.614 nan 8.210 nan 0.000 0.468 137 A N 8.111 131.052 122.820 0.203 0.000 2.301 137 A HA 0.760 5.081 4.320 0.000 0.000 0.298 137 A C -0.396 177.349 177.584 0.268 0.000 1.185 137 A CA -0.321 51.899 52.037 0.305 0.000 0.830 137 A CB 0.324 19.490 19.000 0.277 0.000 1.112 137 A HN 0.705 nan 8.150 nan 0.000 0.508 138 I N 3.123 123.893 120.570 0.334 0.000 2.418 138 I HA 0.319 4.490 4.170 0.000 0.000 0.287 138 I C -0.701 175.603 176.117 0.312 0.000 1.008 138 I CA -0.174 61.280 61.300 0.256 0.000 1.104 138 I CB 1.688 39.812 38.000 0.207 0.000 1.264 138 I HN 0.495 nan 8.210 nan 0.000 0.438 139 I N 6.093 126.814 120.570 0.251 0.000 2.307 139 I HA 0.382 4.552 4.170 0.000 0.000 0.289 139 I C -0.253 176.024 176.117 0.266 0.000 1.021 139 I CA 0.189 61.650 61.300 0.268 0.000 1.224 139 I CB 0.763 38.874 38.000 0.185 0.000 1.376 139 I HN 0.658 nan 8.210 nan 0.000 0.470 140 D N 2.226 122.811 120.400 0.308 0.000 3.650 140 D HA 0.057 4.697 4.640 0.000 0.000 0.341 140 D C 0.827 177.351 176.300 0.373 0.000 1.479 140 D CA 0.036 54.230 54.000 0.324 0.000 0.963 140 D CB 1.296 42.241 40.800 0.241 0.000 1.449 140 D HN 0.428 nan 8.370 nan 0.000 0.601 141 T N -1.283 113.398 114.554 0.211 0.000 3.085 141 T HA 0.445 4.795 4.350 0.000 0.000 0.263 141 T C 1.032 175.838 174.700 0.176 0.000 1.127 141 T CA 1.339 63.535 62.100 0.161 0.000 1.103 141 T CB 0.091 68.899 68.868 -0.099 0.000 0.921 141 T HN 0.834 nan 8.240 nan 0.000 0.510 142 G N -0.347 108.555 108.800 0.171 0.000 2.343 142 G HA2 0.286 4.246 3.960 0.000 0.000 0.562 142 G HA3 0.286 4.246 3.960 0.000 0.000 0.562 142 G C -1.468 173.506 174.900 0.123 0.000 1.269 142 G CA -0.432 44.756 45.100 0.147 0.000 1.011 142 G HN 0.987 nan 8.290 nan 0.000 0.498 143 V N 0.326 120.304 119.914 0.107 0.000 3.012 143 V HA 0.761 4.881 4.120 0.000 0.000 0.307 143 V C 0.025 176.117 176.094 -0.004 0.000 1.166 143 V CA -0.252 62.099 62.300 0.085 0.000 0.974 143 V CB 1.964 33.934 31.823 0.245 0.000 1.040 143 V HN 1.313 nan 8.190 nan 0.000 0.428 144 M N 6.352 125.947 119.600 -0.009 0.000 2.557 144 M HA 0.267 4.747 4.480 0.000 0.000 0.328 144 M C 1.303 177.551 176.300 -0.086 0.000 1.423 144 M CA -0.126 55.150 55.300 -0.039 0.000 1.418 144 M CB 0.132 32.741 32.600 0.015 0.000 1.381 144 M HN 0.815 nan 8.290 nan 0.000 0.467 145 K N 2.321 122.551 120.400 -0.283 0.000 2.280 145 K HA -0.112 4.208 4.320 0.000 0.000 0.202 145 K C 0.252 176.696 176.600 -0.260 0.000 1.047 145 K CA 1.249 57.199 56.287 -0.561 0.000 0.942 145 K CB -0.085 31.662 32.500 -1.256 0.000 0.739 145 K HN 0.572 nan 8.250 nan 0.000 0.457 146 N N 0.833 119.447 118.700 -0.142 0.000 2.270 146 N HA -0.047 4.693 4.740 0.000 0.000 0.198 146 N C -0.425 175.075 175.510 -0.016 0.000 1.117 146 N CA 0.040 53.048 53.050 -0.070 0.000 0.845 146 N CB -0.123 38.317 38.487 -0.079 0.000 0.980 146 N HN 0.299 nan 8.380 nan 0.000 0.486 147 H N 2.161 121.187 119.070 -0.073 0.000 2.964 147 H HA -0.022 4.534 4.556 0.001 0.000 0.328 147 H C 0.424 175.736 175.328 -0.028 0.000 1.030 147 H CA 0.479 56.486 56.048 -0.067 0.000 1.445 147 H CB 0.933 30.648 29.762 -0.078 0.000 1.449 147 H HN 0.034 nan 8.280 nan 0.000 0.581 148 D N 3.603 124.027 120.400 0.040 0.000 2.158 148 D HA -0.166 4.474 4.640 0.000 0.000 0.197 148 D C 1.090 177.516 176.300 0.209 0.000 0.995 148 D CA 1.346 55.406 54.000 0.100 0.000 0.846 148 D CB 0.095 40.910 40.800 0.025 0.000 0.941 148 D HN 0.634 nan 8.370 nan 0.000 0.456 149 D N -0.709 119.928 120.400 0.395 0.000 2.317 149 D HA 0.029 4.669 4.640 0.000 0.000 0.211 149 D C 1.880 178.255 176.300 0.126 0.000 0.966 149 D CA 0.274 54.401 54.000 0.213 0.000 0.876 149 D CB 0.217 41.122 40.800 0.174 0.000 0.927 149 D HN 0.274 nan 8.370 nan 0.000 0.519 150 L N -0.005 121.313 121.223 0.159 0.000 2.642 150 L HA 0.129 4.469 4.340 0.000 0.000 0.233 150 L C 2.139 179.181 176.870 0.287 0.000 1.077 150 L CA -0.031 54.935 54.840 0.210 0.000 0.879 150 L CB 0.143 42.307 42.059 0.176 0.000 1.151 150 L HN -0.053 nan 8.230 nan 0.000 0.495 151 K N 0.096 120.612 120.400 0.193 0.000 2.103 151 K HA -0.164 4.156 4.320 0.000 0.000 0.207 151 K C 1.360 178.057 176.600 0.161 0.000 1.048 151 K CA 1.741 58.120 56.287 0.153 0.000 0.930 151 K CB -0.321 32.226 32.500 0.080 0.000 0.716 151 K HN 0.210 nan 8.250 nan 0.000 0.444 152 N N 0.957 119.737 118.700 0.133 0.000 2.270 152 N HA -0.072 4.668 4.740 0.000 0.000 0.181 152 N C 1.062 176.629 175.510 0.095 0.000 1.016 152 N CA 0.961 54.068 53.050 0.096 0.000 0.870 152 N CB -0.266 38.263 38.487 0.070 0.000 0.979 152 N HN 0.347 nan 8.380 nan 0.000 0.431 153 N N 0.231 119.027 118.700 0.160 0.000 2.422 153 N HA -0.027 4.714 4.740 0.000 0.000 0.181 153 N C 0.013 175.472 175.510 -0.085 0.000 1.080 153 N CA -0.147 52.993 53.050 0.151 0.000 0.893 153 N CB -0.091 38.590 38.487 0.324 0.000 0.973 153 N HN 0.200 nan 8.380 nan 0.000 0.456 154 F N 1.840 121.622 119.950 -0.280 0.000 2.578 154 F HA 0.055 4.582 4.527 0.001 0.000 0.381 154 F C 0.796 176.320 175.800 -0.460 0.000 1.069 154 F CA -0.240 57.333 58.000 -0.713 0.000 1.231 154 F CB 0.602 39.412 39.000 -0.316 0.000 1.086 154 F HN -0.235 nan 8.300 nan 0.000 0.564 155 S N 3.823 118.703 115.700 -1.366 0.000 2.480 155 S HA 0.188 4.658 4.470 0.000 0.000 0.286 155 S C 1.067 174.925 174.600 -1.235 0.000 1.180 155 S CA -0.159 57.467 58.200 -0.957 0.000 1.075 155 S CB 1.043 63.883 63.200 -0.600 0.000 0.996 155 S HN 0.854 nan 8.310 nan 0.000 0.487 156 T N 1.265 115.431 114.554 -0.646 0.000 3.163 156 T HA 0.008 4.358 4.350 0.000 0.000 0.260 156 T C 0.596 175.148 174.700 -0.246 0.000 1.156 156 T CA 0.594 62.480 62.100 -0.358 0.000 1.072 156 T CB -0.299 68.500 68.868 -0.114 0.000 0.937 156 T HN 0.563 nan 8.240 nan 0.000 0.528 157 D N 1.708 121.929 120.400 -0.299 0.000 2.363 157 D HA 0.090 4.730 4.640 0.000 0.000 0.220 157 D C 0.533 176.676 176.300 -0.261 0.000 0.994 157 D CA 0.188 54.075 54.000 -0.188 0.000 0.890 157 D CB -0.173 40.540 40.800 -0.145 0.000 0.906 157 D HN 0.371 nan 8.370 nan 0.000 0.530 158 S N 0.912 116.378 115.700 -0.391 0.000 2.558 158 S HA 0.072 4.543 4.470 0.000 0.000 0.291 158 S C 0.539 174.983 174.600 -0.260 0.000 1.306 158 S CA 0.313 58.256 58.200 -0.428 0.000 1.056 158 S CB 0.972 64.025 63.200 -0.246 0.000 0.836 158 S HN 0.077 nan 8.310 nan 0.000 0.504 159 K N 1.573 121.760 120.400 -0.355 0.000 2.435 159 K HA 0.359 4.679 4.320 0.000 0.000 0.251 159 K C -0.807 175.792 176.600 -0.001 0.000 0.954 159 K CA -0.947 55.278 56.287 -0.104 0.000 0.820 159 K CB 1.234 33.745 32.500 0.018 0.000 1.292 159 K HN 0.448 nan 8.250 nan 0.000 0.436 160 N N 2.328 121.031 118.700 0.004 0.000 2.422 160 N HA 0.138 4.878 4.740 0.000 0.000 0.266 160 N C -0.082 175.438 175.510 0.016 0.000 1.007 160 N CA -0.349 52.715 53.050 0.024 0.000 0.941 160 N CB 0.663 39.147 38.487 -0.004 0.000 1.115 160 N HN 0.471 nan 8.380 nan 0.000 0.492 161 L N 2.973 124.220 121.223 0.040 0.000 2.640 161 L HA 0.282 4.622 4.340 0.000 0.000 0.230 161 L C -0.082 176.665 176.870 -0.205 0.000 1.123 161 L CA 0.155 55.004 54.840 0.016 0.000 0.900 161 L CB -0.291 41.854 42.059 0.143 0.000 1.146 161 L HN 0.372 nan 8.230 nan 0.000 0.484 162 V N 3.714 123.451 119.914 -0.296 0.000 2.470 162 V HA 0.159 4.279 4.120 0.000 0.000 0.276 162 V C -1.662 174.155 176.094 -0.462 0.000 1.040 162 V CA -1.029 60.881 62.300 -0.650 0.000 1.008 162 V CB 0.625 32.239 31.823 -0.350 0.000 0.990 162 V HN 0.138 nan 8.190 nan 0.000 0.477 163 P HA 0.147 nan 4.420 nan 0.000 0.274 163 P C -0.324 176.912 177.300 -0.108 0.000 1.246 163 P CA -0.707 62.275 63.100 -0.197 0.000 0.795 163 P CB 0.866 32.532 31.700 -0.056 0.000 1.006 164 L N 2.650 123.857 121.223 -0.026 0.000 2.578 164 L HA -0.039 4.301 4.340 0.000 0.000 0.279 164 L C 0.732 177.622 176.870 0.034 0.000 1.227 164 L CA 1.193 56.037 54.840 0.005 0.000 0.900 164 L CB -1.299 40.772 42.059 0.020 0.000 1.144 164 L HN 0.464 nan 8.230 nan 0.000 0.496 165 N N 2.282 121.007 118.700 0.041 0.000 2.909 165 N HA -0.182 4.559 4.740 0.000 0.000 0.242 165 N C 0.763 176.331 175.510 0.096 0.000 0.975 165 N CA 1.317 54.408 53.050 0.069 0.000 0.921 165 N CB -1.993 36.544 38.487 0.082 0.000 1.112 165 N HN 1.350 nan 8.380 nan 0.000 0.581 166 G N 0.751 109.597 108.800 0.076 0.000 2.582 166 G HA2 -0.359 3.602 3.960 0.000 0.000 0.300 166 G HA3 -0.359 3.602 3.960 0.000 0.000 0.300 166 G C 0.042 175.154 174.900 0.354 0.000 1.300 166 G CA 0.384 45.580 45.100 0.159 0.000 0.959 166 G HN 0.510 nan 8.290 nan 0.000 0.548 167 F N 3.431 123.571 119.950 0.316 0.000 2.546 167 F HA 0.349 4.876 4.527 0.000 0.000 0.388 167 F C 1.738 177.507 175.800 -0.052 0.000 1.051 167 F CA 0.756 58.845 58.000 0.147 0.000 1.130 167 F CB 0.065 39.074 39.000 0.015 0.000 1.044 167 F HN 0.539 nan 8.300 nan 0.000 0.553 168 R N 3.743 123.799 120.500 -0.740 0.000 3.627 168 R HA -0.208 4.132 4.340 0.000 0.000 0.281 168 R C 1.074 177.230 176.300 -0.240 0.000 1.140 168 R CA 0.790 56.309 56.100 -0.969 0.000 0.761 168 R CB -2.572 27.101 30.300 -1.046 0.000 1.181 168 R HN 1.421 nan 8.270 nan 0.000 0.472 169 G N -0.946 107.856 108.800 0.003 0.000 2.187 169 G HA2 -0.414 3.546 3.960 0.000 0.000 0.261 169 G HA3 -0.414 3.546 3.960 0.000 0.000 0.261 169 G C 0.682 175.634 174.900 0.088 0.000 1.000 169 G CA 1.541 46.712 45.100 0.119 0.000 0.718 169 G HN 0.748 nan 8.290 nan 0.000 0.519 170 T N -2.081 112.517 114.554 0.074 0.000 3.122 170 T HA 0.399 4.750 4.350 0.000 0.000 0.250 170 T C 0.571 175.334 174.700 0.104 0.000 1.067 170 T CA 0.681 62.834 62.100 0.088 0.000 0.966 170 T CB 0.080 69.007 68.868 0.097 0.000 1.002 170 T HN 0.748 nan 8.240 nan 0.000 0.542 171 E N 1.060 121.327 120.200 0.112 0.000 2.437 171 E HA 0.317 4.668 4.350 0.000 0.000 0.238 171 E C -2.637 174.009 176.600 0.076 0.000 0.969 171 E CA -2.396 54.063 56.400 0.100 0.000 0.759 171 E CB 1.820 31.593 29.700 0.122 0.000 1.283 171 E HN 0.104 nan 8.360 nan 0.000 0.416 172 P HA -0.236 nan 4.420 nan 0.000 0.222 172 P C 1.360 178.686 177.300 0.043 0.000 1.147 172 P CA 1.050 64.180 63.100 0.050 0.000 0.790 172 P CB 0.200 31.926 31.700 0.044 0.000 0.780 173 E N 0.172 120.399 120.200 0.045 0.000 2.204 173 E HA -0.142 4.208 4.350 0.000 0.000 0.194 173 E C 0.212 176.833 176.600 0.036 0.000 0.989 173 E CA 1.018 57.441 56.400 0.039 0.000 0.824 173 E CB -0.802 28.922 29.700 0.040 0.000 0.756 173 E HN 0.221 nan 8.360 nan 0.000 0.477 174 E N 1.948 122.172 120.200 0.040 0.000 2.220 174 E HA 0.030 4.380 4.350 0.000 0.000 0.272 174 E C 0.604 177.213 176.600 0.015 0.000 1.099 174 E CA 0.443 56.859 56.400 0.026 0.000 0.907 174 E CB 1.112 30.826 29.700 0.024 0.000 1.022 174 E HN 0.334 nan 8.360 nan 0.000 0.428 175 T N -0.480 114.080 114.554 0.011 0.000 3.107 175 T HA 0.180 4.530 4.350 0.000 0.000 0.249 175 T C 1.359 176.057 174.700 -0.003 0.000 1.096 175 T CA 0.249 62.355 62.100 0.009 0.000 1.012 175 T CB 0.161 69.039 68.868 0.015 0.000 0.977 175 T HN 0.567 nan 8.240 nan 0.000 0.527 176 G N 1.727 110.515 108.800 -0.021 0.000 2.168 176 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 176 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 176 G C -0.124 174.755 174.900 -0.036 0.000 0.977 176 G CA 0.166 45.243 45.100 -0.039 0.000 0.659 176 G HN 0.781 nan 8.290 nan 0.000 0.533 177 D N 0.542 120.933 120.400 -0.016 0.000 2.451 177 D HA 0.292 4.933 4.640 0.000 0.000 0.254 177 D C 1.966 178.239 176.300 -0.045 0.000 1.204 177 D CA 0.574 54.570 54.000 -0.006 0.000 0.896 177 D CB 1.009 41.830 40.800 0.035 0.000 1.136 177 D HN 0.698 nan 8.370 nan 0.000 0.499 178 V N 2.203 122.038 119.914 -0.131 0.000 2.759 178 V HA -0.167 3.954 4.120 0.000 0.000 0.256 178 V C 1.302 177.231 176.094 -0.275 0.000 1.080 178 V CA 1.435 63.595 62.300 -0.232 0.000 1.101 178 V CB -1.064 30.560 31.823 -0.332 0.000 0.698 178 V HN 0.589 nan 8.190 nan 0.000 0.477 179 H N -0.242 118.836 119.070 0.013 0.000 2.563 179 H HA 0.241 4.798 4.556 0.000 0.000 0.264 179 H C 0.688 176.038 175.328 0.036 0.000 0.957 179 H CA 0.508 56.569 56.048 0.021 0.000 1.173 179 H CB 0.107 29.882 29.762 0.021 0.000 1.420 179 H HN 0.421 nan 8.280 nan 0.000 0.551 180 D N 1.648 122.115 120.400 0.112 0.000 2.383 180 D HA -0.017 4.623 4.640 0.000 0.000 0.245 180 D C 0.793 177.137 176.300 0.073 0.000 1.263 180 D CA -0.154 53.895 54.000 0.083 0.000 0.936 180 D CB 0.542 41.376 40.800 0.057 0.000 1.053 180 D HN 0.228 nan 8.370 nan 0.000 0.507 181 V N 1.505 121.474 119.914 0.092 0.000 3.121 181 V HA 0.296 4.416 4.120 0.000 0.000 0.344 181 V C 0.583 176.723 176.094 0.076 0.000 1.390 181 V CA -1.029 61.332 62.300 0.101 0.000 1.177 181 V CB -0.816 31.095 31.823 0.146 0.000 1.163 181 V HN 0.244 nan 8.190 nan 0.000 0.484 182 N N 2.594 121.320 118.700 0.043 0.000 2.458 182 N HA 0.032 4.772 4.740 0.000 0.000 0.258 182 N C -0.412 175.122 175.510 0.040 0.000 1.219 182 N CA 0.434 53.494 53.050 0.016 0.000 0.902 182 N CB 0.784 39.274 38.487 0.005 0.000 1.076 182 N HN 0.519 nan 8.380 nan 0.000 0.455 183 D N 1.889 122.307 120.400 0.030 0.000 2.317 183 D HA 0.198 4.838 4.640 0.000 0.000 0.252 183 D C 0.495 176.812 176.300 0.029 0.000 1.174 183 D CA -0.093 53.930 54.000 0.039 0.000 0.866 183 D CB 0.618 41.433 40.800 0.025 0.000 1.127 183 D HN 0.438 nan 8.370 nan 0.000 0.467 184 R N 2.399 122.924 120.500 0.041 0.000 2.146 184 R HA 0.172 4.513 4.340 0.000 0.000 0.206 184 R C 1.792 178.103 176.300 0.017 0.000 1.049 184 R CA 0.686 56.806 56.100 0.033 0.000 1.029 184 R CB 0.280 30.611 30.300 0.052 0.000 0.949 184 R HN 0.311 nan 8.270 nan 0.000 0.471 185 K N -1.306 119.098 120.400 0.005 0.000 2.166 185 K HA 0.199 4.519 4.320 0.000 0.000 0.201 185 K C 0.915 177.503 176.600 -0.020 0.000 1.052 185 K CA 1.079 57.350 56.287 -0.027 0.000 0.969 185 K CB 0.459 32.901 32.500 -0.097 0.000 0.761 185 K HN 0.356 nan 8.250 nan 0.000 0.459 186 G N 0.117 108.911 108.800 -0.010 0.000 2.278 186 G HA2 -0.264 3.696 3.960 0.000 0.000 0.210 186 G HA3 -0.264 3.696 3.960 0.000 0.000 0.210 186 G C 0.841 175.738 174.900 -0.005 0.000 1.000 186 G CA 0.302 45.398 45.100 -0.006 0.000 0.635 186 G HN 0.397 nan 8.290 nan 0.000 0.495 187 H N 1.475 120.481 119.070 -0.107 0.000 2.357 187 H HA -0.044 4.512 4.556 0.000 0.000 0.301 187 H C 2.708 177.985 175.328 -0.085 0.000 1.082 187 H CA 2.505 58.486 56.048 -0.111 0.000 1.342 187 H CB -0.531 29.122 29.762 -0.181 0.000 1.389 187 H HN 0.432 nan 8.280 nan 0.000 0.511 188 G N -0.475 108.342 108.800 0.028 0.000 2.442 188 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 188 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 188 G C 1.759 176.618 174.900 -0.069 0.000 1.141 188 G CA 1.242 46.353 45.100 0.018 0.000 0.763 188 G HN 0.406 nan 8.290 nan 0.000 0.554 189 T N 1.294 115.802 114.554 -0.076 0.000 2.821 189 T HA -0.061 4.290 4.350 0.000 0.000 0.267 189 T C 2.538 177.124 174.700 -0.189 0.000 1.046 189 T CA 1.312 63.344 62.100 -0.113 0.000 1.139 189 T CB -0.187 68.639 68.868 -0.070 0.000 0.871 189 T HN 0.244 nan 8.240 nan 0.000 0.454 190 M N 0.485 119.962 119.600 -0.204 0.000 2.132 190 M HA -0.062 4.419 4.480 0.000 0.000 0.263 190 M C 2.452 178.600 176.300 -0.252 0.000 1.065 190 M CA 1.214 56.376 55.300 -0.230 0.000 1.122 190 M CB -0.617 31.830 32.600 -0.254 0.000 1.365 190 M HN 0.078 nan 8.290 nan 0.000 0.411 191 V N -0.166 119.574 119.914 -0.290 0.000 2.307 191 V HA -0.217 3.903 4.120 0.000 0.000 0.245 191 V C 2.349 178.310 176.094 -0.222 0.000 1.045 191 V CA 2.068 64.232 62.300 -0.226 0.000 1.024 191 V CB -0.725 30.995 31.823 -0.172 0.000 0.651 191 V HN 0.429 nan 8.190 nan 0.000 0.449 192 S N 0.714 116.245 115.700 -0.282 0.000 2.400 192 S HA -0.156 4.314 4.470 0.000 0.000 0.232 192 S C 2.044 176.372 174.600 -0.454 0.000 1.025 192 S CA 1.328 59.225 58.200 -0.505 0.000 0.993 192 S CB -0.682 62.114 63.200 -0.673 0.000 0.808 192 S HN 0.708 nan 8.310 nan 0.000 0.478 193 G N 1.400 110.010 108.800 -0.316 0.000 2.402 193 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 193 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 193 G C 1.391 176.191 174.900 -0.166 0.000 1.162 193 G CA 0.463 45.418 45.100 -0.241 0.000 0.777 193 G HN 0.351 nan 8.290 nan 0.000 0.539 194 Q N 0.413 120.120 119.800 -0.154 0.000 2.124 194 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 194 Q C 2.868 178.826 176.000 -0.069 0.000 0.977 194 Q CA 1.894 57.637 55.803 -0.101 0.000 0.850 194 Q CB -0.751 27.928 28.738 -0.098 0.000 0.901 194 Q HN 0.699 nan 8.270 nan 0.000 0.429 195 T N -3.354 111.138 114.554 -0.103 0.000 3.009 195 T HA 0.105 4.455 4.350 0.000 0.000 0.258 195 T C 1.677 176.355 174.700 -0.037 0.000 1.063 195 T CA 0.971 63.036 62.100 -0.058 0.000 1.139 195 T CB 0.099 68.927 68.868 -0.067 0.000 0.890 195 T HN 0.051 nan 8.240 nan 0.000 0.471 196 S N 0.403 116.039 115.700 -0.107 0.000 2.787 196 S HA 0.625 5.095 4.470 0.000 0.000 0.255 196 S C 0.746 175.339 174.600 -0.011 0.000 1.051 196 S CA -0.258 57.920 58.200 -0.036 0.000 1.124 196 S CB 0.518 63.669 63.200 -0.082 0.000 1.104 196 S HN 0.801 nan 8.310 nan 0.000 0.623 197 A N 2.678 125.464 122.820 -0.056 0.000 2.546 197 A HA 0.443 4.763 4.320 0.000 0.000 0.243 197 A C 0.365 177.951 177.584 0.002 0.000 1.063 197 A CA 0.303 52.322 52.037 -0.030 0.000 0.757 197 A CB -0.136 18.839 19.000 -0.042 0.000 0.991 197 A HN 0.259 nan 8.150 nan 0.000 0.503 198 N N 1.472 120.185 118.700 0.022 0.000 2.716 198 N HA 0.434 5.174 4.740 0.000 0.000 0.245 198 N C -0.026 175.495 175.510 0.018 0.000 1.495 198 N CA 0.533 53.582 53.050 -0.001 0.000 0.759 198 N CB 0.563 39.055 38.487 0.009 0.000 1.261 198 N HN 0.831 nan 8.380 nan 0.000 0.515 199 G N 0.826 109.641 108.800 0.026 0.000 3.319 199 G HA2 0.139 4.099 3.960 0.000 0.000 0.158 199 G HA3 0.139 4.099 3.960 0.000 0.000 0.158 199 G C 0.320 175.241 174.900 0.035 0.000 1.205 199 G CA -0.229 44.902 45.100 0.051 0.000 1.252 199 G HN 0.148 nan 8.290 nan 0.000 0.668 200 K N -0.734 119.713 120.400 0.078 0.000 2.097 200 K HA 0.099 4.419 4.320 0.000 0.000 0.205 200 K C 0.576 177.150 176.600 -0.043 0.000 1.050 200 K CA 0.560 56.851 56.287 0.007 0.000 0.938 200 K CB -0.104 32.391 32.500 -0.008 0.000 0.718 200 K HN 0.136 nan 8.250 nan 0.000 0.442 201 L N 1.284 122.506 121.223 -0.001 0.000 2.343 201 L HA 0.271 4.611 4.340 0.000 0.000 0.275 201 L C -0.834 176.041 176.870 0.009 0.000 1.056 201 L CA -0.369 54.462 54.840 -0.015 0.000 0.804 201 L CB 1.083 43.162 42.059 0.034 0.000 1.203 201 L HN -0.070 nan 8.230 nan 0.000 0.440 202 I N 3.595 124.186 120.570 0.034 0.000 2.436 202 I HA 0.466 4.636 4.170 0.000 0.000 0.289 202 I C 0.604 176.757 176.117 0.060 0.000 1.010 202 I CA -0.410 60.877 61.300 -0.021 0.000 1.098 202 I CB 0.810 38.680 38.000 -0.218 0.000 1.266 202 I HN 0.660 nan 8.210 nan 0.000 0.434 203 G N 4.143 112.970 108.800 0.045 0.000 2.537 203 G HA2 0.453 4.413 3.960 0.000 0.000 0.297 203 G HA3 0.453 4.413 3.960 0.000 0.000 0.297 203 G C 0.875 175.894 174.900 0.199 0.000 1.310 203 G CA -0.418 44.728 45.100 0.078 0.000 1.027 203 G HN 0.343 nan 8.290 nan 0.000 0.505 204 V N 0.372 120.376 119.914 0.149 0.000 2.358 204 V HA 0.085 4.205 4.120 0.000 0.000 0.246 204 V C 1.943 178.134 176.094 0.161 0.000 1.047 204 V CA 2.111 64.506 62.300 0.157 0.000 1.035 204 V CB -0.341 31.523 31.823 0.068 0.000 0.658 204 V HN 0.791 nan 8.190 nan 0.000 0.452 205 A N 0.311 123.205 122.820 0.123 0.000 3.165 205 A HA 0.514 4.834 4.320 0.000 0.000 0.331 205 A C -1.347 176.303 177.584 0.110 0.000 1.034 205 A CA -0.947 51.154 52.037 0.107 0.000 0.906 205 A CB 0.248 19.292 19.000 0.073 0.000 1.054 205 A HN 0.331 nan 8.150 nan 0.000 0.484 206 P HA -0.112 nan 4.420 nan 0.000 0.225 206 P C 0.346 177.686 177.300 0.068 0.000 1.148 206 P CA 1.095 64.241 63.100 0.077 0.000 0.779 206 P CB 0.288 32.003 31.700 0.026 0.000 0.780 207 N N -0.661 118.081 118.700 0.069 0.000 2.205 207 N HA 0.050 4.790 4.740 0.000 0.000 0.201 207 N C 0.088 175.633 175.510 0.058 0.000 1.128 207 N CA 0.072 53.152 53.050 0.051 0.000 0.867 207 N CB -0.237 38.269 38.487 0.031 0.000 0.996 207 N HN 0.197 nan 8.380 nan 0.000 0.503 208 N N 0.936 119.683 118.700 0.079 0.000 2.518 208 N HA 0.126 4.866 4.740 0.000 0.000 0.283 208 N C -0.103 175.475 175.510 0.115 0.000 1.119 208 N CA -0.164 52.936 53.050 0.083 0.000 0.983 208 N CB 1.059 39.596 38.487 0.085 0.000 1.139 208 N HN -0.206 nan 8.380 nan 0.000 0.465 209 K N 1.628 122.072 120.400 0.073 0.000 2.218 209 K HA 0.274 4.594 4.320 0.000 0.000 0.276 209 K C -0.529 176.126 176.600 0.092 0.000 1.022 209 K CA -0.235 56.070 56.287 0.031 0.000 0.946 209 K CB 0.346 32.806 32.500 -0.066 0.000 1.000 209 K HN 0.577 nan 8.250 nan 0.000 0.468 210 F N -1.658 118.287 119.950 -0.007 0.000 2.522 210 F HA 0.555 5.082 4.527 0.000 0.000 0.324 210 F C -0.336 175.428 175.800 -0.061 0.000 1.077 210 F CA -0.840 57.163 58.000 0.006 0.000 0.944 210 F CB 1.560 40.588 39.000 0.046 0.000 1.175 210 F HN 0.155 nan 8.300 nan 0.000 0.468 211 T N 4.655 119.211 114.554 0.004 0.000 2.792 211 T HA 0.453 4.803 4.350 0.000 0.000 0.280 211 T C -0.734 173.956 174.700 -0.017 0.000 0.990 211 T CA -0.390 61.594 62.100 -0.194 0.000 0.960 211 T CB 1.240 70.034 68.868 -0.123 0.000 0.939 211 T HN 0.765 nan 8.240 nan 0.000 0.439 212 M N 3.998 123.548 119.600 -0.082 0.000 2.209 212 M HA 0.477 4.958 4.480 0.000 0.000 0.355 212 M C -1.891 174.286 176.300 -0.204 0.000 1.171 212 M CA -0.650 54.704 55.300 0.091 0.000 1.069 212 M CB 0.239 33.021 32.600 0.303 0.000 1.622 212 M HN 0.534 nan 8.290 nan 0.000 0.459 213 Y N 4.296 124.694 120.300 0.164 0.000 2.402 213 Y HA 0.465 5.015 4.550 0.001 0.000 0.332 213 Y C -0.012 175.984 175.900 0.160 0.000 0.960 213 Y CA -0.547 57.633 58.100 0.133 0.000 1.228 213 Y CB 0.849 39.374 38.460 0.110 0.000 1.120 213 Y HN 0.606 nan 8.280 nan 0.000 0.491 214 R N 2.631 123.269 120.500 0.231 0.000 2.316 214 R HA 0.348 4.688 4.340 0.000 0.000 0.314 214 R C 0.201 176.640 176.300 0.231 0.000 1.069 214 R CA 0.002 56.239 56.100 0.228 0.000 0.959 214 R CB 0.477 30.876 30.300 0.165 0.000 0.987 214 R HN 0.658 nan 8.270 nan 0.000 0.446 215 V N 1.593 121.691 119.914 0.306 0.000 3.252 215 V HA 0.442 4.563 4.120 0.000 0.000 0.320 215 V C -0.628 175.589 176.094 0.206 0.000 1.459 215 V CA -0.468 61.996 62.300 0.273 0.000 1.095 215 V CB -0.317 31.642 31.823 0.226 0.000 0.997 215 V HN 0.457 nan 8.190 nan 0.000 0.469 216 F N 0.183 120.268 119.950 0.225 0.000 2.565 216 F HA 0.887 5.415 4.527 0.000 0.000 0.313 216 F C 1.164 177.051 175.800 0.144 0.000 1.091 216 F CA -0.087 58.031 58.000 0.196 0.000 0.915 216 F CB 2.191 41.248 39.000 0.095 0.000 1.208 216 F HN 0.094 nan 8.300 nan 0.000 0.453 217 G N 0.334 109.336 108.800 0.336 0.000 3.226 217 G HA2 0.169 4.129 3.960 0.000 0.000 0.190 217 G HA3 0.169 4.129 3.960 0.000 0.000 0.190 217 G C 0.556 175.571 174.900 0.192 0.000 1.988 217 G CA -0.012 45.213 45.100 0.209 0.000 0.859 217 G HN 0.523 nan 8.290 nan 0.000 0.631 218 S N -0.282 115.508 115.700 0.149 0.000 2.523 218 S HA 0.304 4.775 4.470 0.000 0.000 0.217 218 S C 1.003 175.656 174.600 0.089 0.000 0.996 218 S CA 0.177 58.438 58.200 0.102 0.000 0.921 218 S CB 0.531 63.775 63.200 0.073 0.000 0.829 218 S HN 0.274 nan 8.310 nan 0.000 0.495 219 K N 1.346 121.808 120.400 0.104 0.000 3.430 219 K HA 0.455 4.775 4.320 0.000 0.000 0.275 219 K C -0.031 176.543 176.600 -0.043 0.000 0.982 219 K CA -0.358 55.930 56.287 0.003 0.000 1.580 219 K CB 0.291 32.772 32.500 -0.033 0.000 3.291 219 K HN -0.109 nan 8.250 nan 0.000 0.986 220 K N 0.177 120.299 120.400 -0.465 0.000 2.148 220 K HA 0.303 4.624 4.320 0.000 0.000 0.239 220 K C -0.188 175.973 176.600 -0.731 0.000 1.018 220 K CA -0.455 55.435 56.287 -0.661 0.000 0.923 220 K CB 1.531 33.286 32.500 -1.241 0.000 1.117 220 K HN 0.288 nan 8.250 nan 0.000 0.477 221 T N 0.035 114.056 114.554 -0.888 0.000 2.938 221 T HA 0.247 4.597 4.350 0.000 0.000 0.285 221 T C -1.193 172.965 174.700 -0.904 0.000 1.028 221 T CA -0.720 60.758 62.100 -1.037 0.000 1.005 221 T CB 1.003 69.012 68.868 -1.431 0.000 1.157 221 T HN 0.311 nan 8.240 nan 0.000 0.550 222 E N 1.947 121.417 120.200 -1.217 0.000 2.222 222 E HA 0.318 4.668 4.350 0.000 0.000 0.267 222 E C 0.894 177.131 176.600 -0.605 0.000 0.884 222 E CA -0.499 55.310 56.400 -0.984 0.000 0.764 222 E CB 2.002 30.745 29.700 -1.595 0.000 1.169 222 E HN 0.569 nan 8.360 nan 0.000 0.413 223 L N 1.810 122.818 121.223 -0.358 0.000 2.187 223 L HA -0.187 4.153 4.340 0.000 0.000 0.213 223 L C 2.116 178.903 176.870 -0.139 0.000 1.100 223 L CA 1.047 55.763 54.840 -0.207 0.000 0.765 223 L CB -0.242 41.729 42.059 -0.147 0.000 0.904 223 L HN 0.484 nan 8.230 nan 0.000 0.437 224 L N -1.842 119.281 121.223 -0.165 0.000 2.141 224 L HA -0.185 4.156 4.340 0.000 0.000 0.209 224 L C 2.434 179.416 176.870 0.186 0.000 1.094 224 L CA 0.925 55.772 54.840 0.011 0.000 0.763 224 L CB -0.589 41.511 42.059 0.068 0.000 0.908 224 L HN 0.421 nan 8.230 nan 0.000 0.437 225 W N -0.462 120.734 121.300 -0.173 0.000 2.418 225 W HA -0.029 4.632 4.660 0.000 0.000 0.292 225 W C 2.398 178.916 176.519 -0.003 0.000 1.213 225 W CA 0.075 57.362 57.345 -0.097 0.000 1.283 225 W CB -1.366 27.955 29.460 -0.232 0.000 1.119 225 W HN -0.089 nan 8.180 nan 0.000 0.542 226 V N 0.616 120.616 119.914 0.143 0.000 2.343 226 V HA -0.289 3.831 4.120 0.000 0.000 0.247 226 V C 2.352 178.478 176.094 0.055 0.000 1.051 226 V CA 2.318 64.663 62.300 0.074 0.000 1.036 226 V CB -1.250 30.570 31.823 -0.005 0.000 0.654 226 V HN 0.065 nan 8.190 nan 0.000 0.451 227 S N -0.593 115.133 115.700 0.044 0.000 2.368 227 S HA -0.257 4.213 4.470 0.000 0.000 0.225 227 S C 2.025 176.632 174.600 0.011 0.000 1.030 227 S CA 1.844 60.051 58.200 0.012 0.000 0.999 227 S CB -0.299 62.903 63.200 0.003 0.000 0.844 227 S HN 0.582 nan 8.310 nan 0.000 0.459 228 K N 1.210 121.669 120.400 0.098 0.000 2.097 228 K HA 0.017 4.338 4.320 0.000 0.000 0.205 228 K C 2.213 178.815 176.600 0.002 0.000 1.050 228 K CA 0.947 57.268 56.287 0.056 0.000 0.938 228 K CB -0.285 32.314 32.500 0.165 0.000 0.718 228 K HN 0.301 nan 8.250 nan 0.000 0.442 229 A N 1.265 124.111 122.820 0.043 0.000 1.902 229 A HA -0.145 4.175 4.320 0.000 0.000 0.217 229 A C 2.025 179.484 177.584 -0.209 0.000 1.181 229 A CA 1.410 53.421 52.037 -0.043 0.000 0.623 229 A CB -0.536 18.507 19.000 0.072 0.000 0.818 229 A HN 0.316 nan 8.150 nan 0.000 0.443 230 I N -0.532 119.971 120.570 -0.112 0.000 2.226 230 I HA -0.205 3.966 4.170 0.000 0.000 0.245 230 I C 2.311 178.367 176.117 -0.103 0.000 1.100 230 I CA 1.062 62.298 61.300 -0.107 0.000 1.374 230 I CB -0.301 37.672 38.000 -0.044 0.000 1.057 230 I HN 0.149 nan 8.210 nan 0.000 0.413 231 V N 0.355 120.197 119.914 -0.120 0.000 2.358 231 V HA -0.291 3.830 4.120 0.000 0.000 0.246 231 V C 2.450 178.486 176.094 -0.097 0.000 1.047 231 V CA 1.905 64.108 62.300 -0.160 0.000 1.035 231 V CB -0.612 30.985 31.823 -0.376 0.000 0.658 231 V HN 0.421 nan 8.190 nan 0.000 0.452 232 Q N 0.678 120.389 119.800 -0.150 0.000 2.050 232 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 232 Q C 2.164 178.051 176.000 -0.187 0.000 0.980 232 Q CA 2.232 57.962 55.803 -0.122 0.000 0.840 232 Q CB -0.683 28.009 28.738 -0.077 0.000 0.898 232 Q HN 0.566 nan 8.270 nan 0.000 0.424 233 A N 0.397 122.929 122.820 -0.479 0.000 1.883 233 A HA -0.125 4.195 4.320 0.000 0.000 0.217 233 A C 2.307 179.833 177.584 -0.096 0.000 1.186 233 A CA 2.205 53.971 52.037 -0.452 0.000 0.624 233 A CB -1.294 17.380 19.000 -0.543 0.000 0.822 233 A HN 0.535 nan 8.150 nan 0.000 0.444 234 A N 0.080 122.879 122.820 -0.036 0.000 1.902 234 A HA -0.193 4.127 4.320 0.000 0.000 0.217 234 A C 1.902 179.523 177.584 0.061 0.000 1.181 234 A CA 1.823 53.886 52.037 0.044 0.000 0.623 234 A CB -0.645 18.434 19.000 0.131 0.000 0.818 234 A HN 0.541 nan 8.150 nan 0.000 0.443 235 N N 0.708 119.467 118.700 0.098 0.000 2.223 235 N HA -0.105 4.635 4.740 0.000 0.000 0.185 235 N C 0.598 176.144 175.510 0.060 0.000 1.016 235 N CA 1.390 54.495 53.050 0.091 0.000 0.863 235 N CB -0.379 38.167 38.487 0.099 0.000 0.983 235 N HN 0.426 nan 8.380 nan 0.000 0.429 236 D N -0.421 120.019 120.400 0.066 0.000 2.363 236 D HA 0.104 4.744 4.640 0.000 0.000 0.226 236 D C 0.965 177.302 176.300 0.063 0.000 1.020 236 D CA 0.479 54.529 54.000 0.084 0.000 0.892 236 D CB -0.152 40.750 40.800 0.169 0.000 0.900 236 D HN 0.324 nan 8.370 nan 0.000 0.531 237 G N 1.284 110.111 108.800 0.045 0.000 2.149 237 G HA2 -0.250 3.710 3.960 0.000 0.000 0.235 237 G HA3 -0.250 3.710 3.960 0.000 0.000 0.235 237 G C -0.126 174.797 174.900 0.037 0.000 1.018 237 G CA -0.512 44.605 45.100 0.029 0.000 0.728 237 G HN 0.237 nan 8.290 nan 0.000 0.508 238 N N 0.645 119.377 118.700 0.054 0.000 2.406 238 N HA 0.200 4.940 4.740 0.000 0.000 0.251 238 N C 1.228 176.763 175.510 0.041 0.000 1.069 238 N CA -0.170 52.920 53.050 0.066 0.000 0.947 238 N CB 0.948 39.503 38.487 0.114 0.000 1.111 238 N HN 0.480 nan 8.380 nan 0.000 0.497 239 Q N 0.470 120.290 119.800 0.034 0.000 2.378 239 Q HA 0.057 4.397 4.340 0.000 0.000 0.205 239 Q C -0.034 175.980 176.000 0.023 0.000 0.954 239 Q CA 0.684 56.498 55.803 0.019 0.000 0.901 239 Q CB 0.574 29.319 28.738 0.013 0.000 0.981 239 Q HN 0.344 nan 8.270 nan 0.000 0.483 240 V N 1.485 121.422 119.914 0.039 0.000 2.487 240 V HA 0.387 4.507 4.120 0.000 0.000 0.298 240 V C -0.487 175.641 176.094 0.057 0.000 1.028 240 V CA -0.510 61.814 62.300 0.041 0.000 0.860 240 V CB 1.895 33.744 31.823 0.044 0.000 0.991 240 V HN 0.073 nan 8.190 nan 0.000 0.427 241 I N 3.985 124.583 120.570 0.046 0.000 2.411 241 I HA 0.384 4.554 4.170 0.000 0.000 0.284 241 I C -0.306 175.844 176.117 0.056 0.000 1.012 241 I CA -0.382 60.949 61.300 0.053 0.000 1.119 241 I CB 1.647 39.660 38.000 0.022 0.000 1.261 241 I HN 0.608 nan 8.210 nan 0.000 0.448 242 N N 7.364 126.112 118.700 0.080 0.000 2.426 242 N HA 0.498 5.239 4.740 0.000 0.000 0.257 242 N C -1.065 174.496 175.510 0.086 0.000 1.002 242 N CA -0.293 52.802 53.050 0.075 0.000 0.942 242 N CB 0.817 39.350 38.487 0.078 0.000 1.112 242 N HN 0.483 nan 8.380 nan 0.000 0.499 243 I N 2.972 123.583 120.570 0.067 0.000 2.405 243 I HA 0.168 4.338 4.170 0.000 0.000 0.280 243 I C 0.401 176.562 176.117 0.073 0.000 1.027 243 I CA -0.326 61.018 61.300 0.073 0.000 1.161 243 I CB 1.593 39.618 38.000 0.042 0.000 1.300 243 I HN 0.567 nan 8.210 nan 0.000 0.463 244 S N 3.488 119.253 115.700 0.108 0.000 2.524 244 S HA 0.051 4.521 4.470 0.000 0.000 0.216 244 S C 0.613 175.262 174.600 0.082 0.000 0.987 244 S CA -0.029 58.243 58.200 0.119 0.000 0.909 244 S CB 0.448 63.772 63.200 0.206 0.000 0.781 244 S HN 0.485 nan 8.310 nan 0.000 0.521 245 V N 2.039 122.000 119.914 0.078 0.000 2.583 245 V HA 0.699 4.819 4.120 0.000 0.000 0.287 245 V C 0.264 176.357 176.094 -0.001 0.000 1.051 245 V CA 0.134 62.464 62.300 0.050 0.000 1.010 245 V CB 0.800 32.713 31.823 0.149 0.000 0.988 245 V HN 0.284 nan 8.190 nan 0.000 0.478 246 G N 3.807 112.579 108.800 -0.046 0.000 2.605 246 G HA2 0.669 4.630 3.960 0.000 0.000 0.296 246 G HA3 0.669 4.630 3.960 0.000 0.000 0.296 246 G C -1.215 173.581 174.900 -0.174 0.000 1.304 246 G CA -0.215 44.814 45.100 -0.117 0.000 0.941 246 G HN 1.085 nan 8.290 nan 0.000 0.475 247 S N -1.230 114.316 115.700 -0.257 0.000 2.541 247 S HA 0.618 5.088 4.470 0.000 0.000 0.271 247 S C -1.965 172.428 174.600 -0.345 0.000 1.133 247 S CA -0.603 57.453 58.200 -0.240 0.000 0.876 247 S CB 1.138 64.261 63.200 -0.128 0.000 1.105 247 S HN 0.439 nan 8.310 nan 0.000 0.470 248 Y N 2.880 123.169 120.300 -0.019 0.000 2.434 248 Y HA 0.534 5.084 4.550 0.000 0.000 0.341 248 Y C 0.291 176.164 175.900 -0.046 0.000 0.965 248 Y CA -0.455 57.630 58.100 -0.026 0.000 1.205 248 Y CB 0.803 39.244 38.460 -0.031 0.000 1.121 248 Y HN 0.568 nan 8.280 nan 0.000 0.507 249 I N 4.297 124.908 120.570 0.069 0.000 2.498 249 I HA 0.445 4.615 4.170 0.000 0.000 0.301 249 I C -0.662 175.419 176.117 -0.059 0.000 0.984 249 I CA -0.829 60.479 61.300 0.014 0.000 1.204 249 I CB 1.005 39.042 38.000 0.061 0.000 1.362 249 I HN 0.470 nan 8.210 nan 0.000 0.471 250 I N 7.549 128.031 120.570 -0.147 0.000 2.331 250 I HA 0.283 4.453 4.170 0.000 0.000 0.292 250 I C -0.932 175.034 176.117 -0.251 0.000 0.998 250 I CA -0.500 60.611 61.300 -0.314 0.000 1.267 250 I CB 1.435 39.175 38.000 -0.433 0.000 1.386 250 I HN 0.342 nan 8.210 nan 0.000 0.476 251 L N 6.749 127.806 121.223 -0.278 0.000 2.409 251 L HA 0.470 4.810 4.340 0.000 0.000 0.272 251 L C -1.111 175.624 176.870 -0.224 0.000 0.980 251 L CA -0.137 54.541 54.840 -0.270 0.000 0.826 251 L CB 1.795 43.633 42.059 -0.367 0.000 1.268 251 L HN 0.408 nan 8.230 nan 0.000 0.407 252 D N 3.385 123.669 120.400 -0.194 0.000 2.462 252 D HA 0.261 4.901 4.640 0.000 0.000 0.249 252 D C 0.638 176.833 176.300 -0.174 0.000 1.117 252 D CA -0.186 53.733 54.000 -0.135 0.000 0.900 252 D CB 0.961 41.713 40.800 -0.080 0.000 1.039 252 D HN 0.527 nan 8.370 nan 0.000 0.516 253 K N 1.183 121.489 120.400 -0.157 0.000 2.211 253 K HA -0.093 4.228 4.320 0.000 0.000 0.204 253 K C 1.005 177.486 176.600 -0.197 0.000 1.047 253 K CA 0.747 56.950 56.287 -0.140 0.000 0.935 253 K CB 0.237 32.690 32.500 -0.078 0.000 0.728 253 K HN 0.244 nan 8.250 nan 0.000 0.452 254 N N 1.109 119.690 118.700 -0.198 0.000 2.515 254 N HA -0.082 4.659 4.740 0.000 0.000 0.185 254 N C -0.179 175.050 175.510 -0.468 0.000 1.109 254 N CA 0.631 53.530 53.050 -0.251 0.000 0.903 254 N CB 0.010 38.444 38.487 -0.090 0.000 0.969 254 N HN 0.174 nan 8.380 nan 0.000 0.450 255 D N -0.306 119.833 120.400 -0.433 0.000 2.274 255 D HA 0.110 4.750 4.640 0.000 0.000 0.239 255 D C -0.252 175.799 176.300 -0.415 0.000 1.104 255 D CA -0.271 53.535 54.000 -0.323 0.000 0.840 255 D CB 0.405 41.120 40.800 -0.141 0.000 1.100 255 D HN 0.178 nan 8.370 nan 0.000 0.477 256 H N 1.763 120.874 119.070 0.069 0.000 2.486 256 H HA 0.203 4.760 4.556 0.000 0.000 0.284 256 H C -0.007 175.406 175.328 0.141 0.000 1.103 256 H CA -0.502 55.612 56.048 0.110 0.000 1.089 256 H CB 0.569 30.381 29.762 0.082 0.000 1.603 256 H HN 0.179 nan 8.280 nan 0.000 0.557 257 Q N 0.061 119.975 119.800 0.189 0.000 2.260 257 Q HA 0.154 4.494 4.340 0.000 0.000 0.242 257 Q C 1.105 177.253 176.000 0.247 0.000 0.932 257 Q CA -0.028 55.889 55.803 0.190 0.000 0.891 257 Q CB 1.430 30.265 28.738 0.162 0.000 1.222 257 Q HN 0.228 nan 8.270 nan 0.000 0.453 258 T N 0.888 115.573 114.554 0.218 0.000 2.701 258 T HA -0.076 4.274 4.350 0.000 0.000 0.263 258 T C 0.438 175.307 174.700 0.282 0.000 1.040 258 T CA 0.925 63.162 62.100 0.229 0.000 1.147 258 T CB -0.167 68.791 68.868 0.150 0.000 0.865 258 T HN 0.466 nan 8.240 nan 0.000 0.426 259 F N 3.849 123.881 119.950 0.137 0.000 2.444 259 F HA 0.373 4.901 4.527 0.000 0.000 0.360 259 F C 0.429 176.303 175.800 0.123 0.000 1.106 259 F CA -0.917 57.157 58.000 0.124 0.000 1.170 259 F CB 0.277 39.325 39.000 0.081 0.000 1.113 259 F HN -0.122 nan 8.300 nan 0.000 0.521 260 R N 4.352 124.590 120.500 -0.437 0.000 2.828 260 R HA 0.336 4.677 4.340 0.000 0.000 0.264 260 R C 0.102 176.182 176.300 -0.367 0.000 1.022 260 R CA -1.134 54.805 56.100 -0.269 0.000 1.021 260 R CB 1.557 31.753 30.300 -0.173 0.000 1.163 260 R HN 0.450 nan 8.270 nan 0.000 0.494 261 K N 0.508 120.820 120.400 -0.145 0.000 2.354 261 K HA 0.011 4.331 4.320 0.000 0.000 0.194 261 K C -0.015 176.549 176.600 -0.060 0.000 1.038 261 K CA 0.446 56.691 56.287 -0.070 0.000 1.052 261 K CB 0.176 32.693 32.500 0.028 0.000 0.861 261 K HN 0.627 nan 8.250 nan 0.000 0.535 262 D N -0.408 119.934 120.400 -0.095 0.000 2.475 262 D HA 0.027 4.668 4.640 0.000 0.000 0.286 262 D C -0.312 175.917 176.300 -0.119 0.000 1.205 262 D CA -0.223 53.713 54.000 -0.107 0.000 1.092 262 D CB 0.144 40.860 40.800 -0.140 0.000 1.147 262 D HN 0.014 nan 8.370 nan 0.000 0.575 263 E N -1.534 118.593 120.200 -0.122 0.000 2.939 263 E HA 0.099 4.450 4.350 0.000 0.000 0.215 263 E C 0.493 177.050 176.600 -0.072 0.000 1.025 263 E CA -0.360 55.988 56.400 -0.086 0.000 1.259 263 E CB 0.884 30.543 29.700 -0.067 0.000 1.228 263 E HN 0.198 nan 8.360 nan 0.000 0.443 264 K N 0.579 120.895 120.400 -0.140 0.000 2.063 264 K HA -0.140 4.181 4.320 0.000 0.000 0.208 264 K C 1.566 178.113 176.600 -0.088 0.000 1.048 264 K CA 1.524 57.696 56.287 -0.191 0.000 0.928 264 K CB -0.366 31.882 32.500 -0.419 0.000 0.713 264 K HN 0.108 nan 8.250 nan 0.000 0.442 265 V N 0.934 120.816 119.914 -0.053 0.000 2.343 265 V HA -0.219 3.901 4.120 0.000 0.000 0.247 265 V C 2.083 178.194 176.094 0.029 0.000 1.051 265 V CA 2.185 64.499 62.300 0.024 0.000 1.036 265 V CB -0.578 31.283 31.823 0.063 0.000 0.654 265 V HN 0.343 nan 8.190 nan 0.000 0.451 266 E N -0.736 119.471 120.200 0.012 0.000 2.051 266 E HA -0.226 4.125 4.350 0.000 0.000 0.192 266 E C 1.977 178.582 176.600 0.009 0.000 0.991 266 E CA 1.679 58.076 56.400 -0.005 0.000 0.799 266 E CB -0.511 29.170 29.700 -0.032 0.000 0.748 266 E HN 0.741 nan 8.360 nan 0.000 0.449 267 Y N 1.527 121.783 120.300 -0.073 0.000 2.097 267 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 267 Y C 1.663 177.536 175.900 -0.045 0.000 1.152 267 Y CA 1.935 59.996 58.100 -0.065 0.000 1.136 267 Y CB -0.027 38.383 38.460 -0.082 0.000 0.975 267 Y HN 0.006 nan 8.280 nan 0.000 0.498 268 D N 0.070 120.590 120.400 0.201 0.000 2.117 268 D HA -0.183 4.458 4.640 0.000 0.000 0.197 268 D C 2.273 178.586 176.300 0.022 0.000 0.987 268 D CA 1.445 55.523 54.000 0.131 0.000 0.829 268 D CB -0.659 40.219 40.800 0.130 0.000 0.961 268 D HN 0.495 nan 8.370 nan 0.000 0.460 269 A N 0.642 123.463 122.820 0.000 0.000 1.902 269 A HA -0.155 4.165 4.320 0.000 0.000 0.217 269 A C 2.129 179.679 177.584 -0.058 0.000 1.181 269 A CA 1.062 53.083 52.037 -0.026 0.000 0.623 269 A CB -0.737 18.254 19.000 -0.016 0.000 0.818 269 A HN 0.234 nan 8.150 nan 0.000 0.443 270 L N -0.544 120.620 121.223 -0.099 0.000 1.994 270 L HA -0.174 4.167 4.340 0.000 0.000 0.208 270 L C 2.513 179.300 176.870 -0.139 0.000 1.071 270 L CA 2.729 57.490 54.840 -0.131 0.000 0.745 270 L CB -0.901 41.046 42.059 -0.188 0.000 0.892 270 L HN 0.487 nan 8.230 nan 0.000 0.431 271 Q N -0.032 119.650 119.800 -0.197 0.000 2.084 271 Q HA -0.227 4.114 4.340 0.000 0.000 0.202 271 Q C 2.197 178.174 176.000 -0.037 0.000 0.978 271 Q CA 1.996 57.715 55.803 -0.139 0.000 0.844 271 Q CB -0.160 28.496 28.738 -0.138 0.000 0.898 271 Q HN 0.500 nan 8.270 nan 0.000 0.426 272 K N -0.535 119.857 120.400 -0.014 0.000 2.147 272 K HA -0.067 4.253 4.320 0.000 0.000 0.205 272 K C 2.005 178.626 176.600 0.035 0.000 1.049 272 K CA 1.018 57.320 56.287 0.025 0.000 0.936 272 K CB -0.222 32.291 32.500 0.022 0.000 0.722 272 K HN 0.281 nan 8.250 nan 0.000 0.446 273 A N 1.549 124.362 122.820 -0.010 0.000 1.873 273 A HA -0.136 4.185 4.320 0.000 0.000 0.215 273 A C 2.127 179.742 177.584 0.052 0.000 1.186 273 A CA 1.220 53.252 52.037 -0.008 0.000 0.616 273 A CB -0.576 18.396 19.000 -0.046 0.000 0.823 273 A HN 0.154 nan 8.150 nan 0.000 0.442 274 I N 0.277 120.855 120.570 0.014 0.000 2.163 274 I HA -0.295 3.875 4.170 0.000 0.000 0.243 274 I C 1.991 178.136 176.117 0.046 0.000 1.085 274 I CA 1.419 62.730 61.300 0.018 0.000 1.347 274 I CB -0.500 37.490 38.000 -0.017 0.000 1.044 274 I HN 0.307 nan 8.210 nan 0.000 0.408 275 N N 0.079 118.812 118.700 0.054 0.000 2.244 275 N HA -0.209 4.531 4.740 0.000 0.000 0.183 275 N C 1.739 177.297 175.510 0.080 0.000 1.016 275 N CA 1.104 54.189 53.050 0.058 0.000 0.866 275 N CB -0.502 38.019 38.487 0.056 0.000 0.980 275 N HN 0.438 nan 8.380 nan 0.000 0.430 276 Y N 1.504 121.795 120.300 -0.016 0.000 2.200 276 Y HA -0.100 4.451 4.550 0.000 0.000 0.290 276 Y C 2.265 178.151 175.900 -0.022 0.000 1.137 276 Y CA 1.587 59.675 58.100 -0.019 0.000 1.163 276 Y CB -0.255 38.188 38.460 -0.028 0.000 0.988 276 Y HN 0.066 nan 8.280 nan 0.000 0.518 277 A N 0.675 123.591 122.820 0.161 0.000 1.883 277 A HA -0.245 4.075 4.320 0.000 0.000 0.217 277 A C 2.309 179.877 177.584 -0.028 0.000 1.186 277 A CA 2.011 54.084 52.037 0.061 0.000 0.624 277 A CB -0.815 18.222 19.000 0.061 0.000 0.822 277 A HN 0.522 nan 8.150 nan 0.000 0.444 278 K N -0.071 120.320 120.400 -0.015 0.000 2.057 278 K HA -0.202 4.118 4.320 0.000 0.000 0.207 278 K C 2.177 178.739 176.600 -0.062 0.000 1.049 278 K CA 1.802 58.073 56.287 -0.025 0.000 0.931 278 K CB -0.210 32.289 32.500 -0.002 0.000 0.714 278 K HN 0.466 nan 8.250 nan 0.000 0.440 279 K N 0.670 121.008 120.400 -0.104 0.000 2.097 279 K HA -0.116 4.204 4.320 0.000 0.000 0.206 279 K C 1.242 177.735 176.600 -0.179 0.000 1.049 279 K CA 1.248 57.448 56.287 -0.145 0.000 0.933 279 K CB 0.152 32.527 32.500 -0.208 0.000 0.717 279 K HN -0.008 nan 8.250 nan 0.000 0.442 280 K N 1.057 121.320 120.400 -0.228 0.000 2.505 280 K HA -0.000 4.320 4.320 0.000 0.000 0.192 280 K C -0.124 176.416 176.600 -0.101 0.000 1.025 280 K CA 0.229 56.403 56.287 -0.189 0.000 1.086 280 K CB 0.456 32.823 32.500 -0.221 0.000 0.840 280 K HN 0.119 nan 8.250 nan 0.000 0.514 281 K N -0.389 119.963 120.400 -0.080 0.000 3.291 281 K HA -0.102 4.218 4.320 0.000 0.000 0.290 281 K C -0.483 176.097 176.600 -0.034 0.000 1.235 281 K CA 0.418 56.673 56.287 -0.053 0.000 0.848 281 K CB -2.688 29.775 32.500 -0.060 0.000 1.295 281 K HN 0.058 nan 8.250 nan 0.000 0.497 282 S N 0.370 116.053 115.700 -0.028 0.000 2.565 282 S HA 0.663 5.133 4.470 0.000 0.000 0.290 282 S C 0.686 175.283 174.600 -0.004 0.000 1.150 282 S CA -0.828 57.366 58.200 -0.009 0.000 1.058 282 S CB 1.669 64.869 63.200 -0.001 0.000 1.032 282 S HN 0.216 nan 8.310 nan 0.000 0.510 283 I N 2.274 122.845 120.570 0.002 0.000 2.336 283 I HA 0.329 4.499 4.170 0.000 0.000 0.292 283 I C -0.722 175.401 176.117 0.011 0.000 0.991 283 I CA -0.728 60.573 61.300 0.002 0.000 1.227 283 I CB 1.407 39.403 38.000 -0.006 0.000 1.366 283 I HN 0.213 nan 8.210 nan 0.000 0.466 284 V N 7.447 127.368 119.914 0.012 0.000 2.383 284 V HA 0.307 4.428 4.120 0.000 0.000 0.275 284 V C 0.041 176.145 176.094 0.017 0.000 1.036 284 V CA -0.568 61.740 62.300 0.014 0.000 0.889 284 V CB 1.606 33.434 31.823 0.009 0.000 0.985 284 V HN 0.395 nan 8.190 nan 0.000 0.459 285 V N 4.334 124.261 119.914 0.022 0.000 2.417 285 V HA 0.879 4.999 4.120 0.000 0.000 0.291 285 V C 0.252 176.358 176.094 0.019 0.000 1.024 285 V CA -0.391 61.924 62.300 0.025 0.000 0.861 285 V CB 1.478 33.321 31.823 0.032 0.000 0.985 285 V HN 0.991 nan 8.190 nan 0.000 0.436 286 A N 3.597 126.419 122.820 0.003 0.000 2.435 286 A HA 0.944 5.264 4.320 0.000 0.000 0.304 286 A C -0.112 177.463 177.584 -0.015 0.000 1.064 286 A CA -0.426 51.607 52.037 -0.006 0.000 0.727 286 A CB 1.660 20.643 19.000 -0.029 0.000 1.284 286 A HN 1.332 nan 8.150 nan 0.000 0.415 287 A N 1.051 123.875 122.820 0.007 0.000 2.409 287 A HA 0.634 4.954 4.320 0.000 0.000 0.262 287 A C 0.814 178.406 177.584 0.014 0.000 1.113 287 A CA 0.309 52.362 52.037 0.025 0.000 0.790 287 A CB -0.141 18.894 19.000 0.059 0.000 1.046 287 A HN 2.251 nan 8.150 nan 0.000 0.496 288 A N 2.255 125.095 122.820 0.033 0.000 2.386 288 A HA 0.545 4.865 4.320 0.000 0.000 0.246 288 A C 1.058 178.743 177.584 0.168 0.000 1.089 288 A CA 0.272 52.381 52.037 0.120 0.000 0.790 288 A CB -0.290 18.833 19.000 0.205 0.000 1.042 288 A HN 1.712 nan 8.150 nan 0.000 0.497 289 G N -0.541 108.389 108.800 0.217 0.000 2.684 289 G HA2 0.333 4.293 3.960 0.000 0.000 0.255 289 G HA3 0.333 4.293 3.960 0.000 0.000 0.255 289 G C 0.185 175.225 174.900 0.234 0.000 1.219 289 G CA -0.468 44.728 45.100 0.160 0.000 0.901 289 G HN 0.724 nan 8.290 nan 0.000 0.548 290 N N -0.074 118.762 118.700 0.227 0.000 2.401 290 N HA 0.093 4.833 4.740 0.000 0.000 0.264 290 N C -0.364 175.304 175.510 0.264 0.000 1.238 290 N CA -0.092 53.121 53.050 0.272 0.000 0.889 290 N CB 1.074 39.632 38.487 0.118 0.000 1.196 290 N HN 0.465 nan 8.380 nan 0.000 0.511 291 D N -0.105 120.441 120.400 0.244 0.000 2.395 291 D HA 0.099 4.739 4.640 0.000 0.000 0.213 291 D C 1.034 177.424 176.300 0.150 0.000 1.110 291 D CA 0.027 54.130 54.000 0.171 0.000 0.835 291 D CB 0.832 41.701 40.800 0.116 0.000 0.965 291 D HN 0.313 nan 8.370 nan 0.000 0.505 292 G N 2.060 110.981 108.800 0.202 0.000 2.273 292 G HA2 -0.295 3.665 3.960 0.000 0.000 0.280 292 G HA3 -0.295 3.665 3.960 0.000 0.000 0.280 292 G C 0.211 175.193 174.900 0.137 0.000 1.047 292 G CA 0.012 45.231 45.100 0.198 0.000 0.869 292 G HN 0.363 nan 8.290 nan 0.000 0.502 293 I N 0.167 120.735 120.570 -0.004 0.000 2.392 293 I HA 0.242 4.412 4.170 0.000 0.000 0.295 293 I C -0.040 175.679 176.117 -0.663 0.000 0.985 293 I CA -0.890 60.284 61.300 -0.211 0.000 1.221 293 I CB 1.510 39.415 38.000 -0.159 0.000 1.366 293 I HN 0.037 nan 8.210 nan 0.000 0.467 294 D N 5.749 125.635 120.400 -0.857 0.000 2.344 294 D HA 0.034 4.674 4.640 0.000 0.000 0.253 294 D C 1.088 177.029 176.300 -0.598 0.000 1.255 294 D CA -0.240 53.077 54.000 -1.139 0.000 0.894 294 D CB 1.345 41.743 40.800 -0.670 0.000 1.067 294 D HN 0.382 nan 8.370 nan 0.000 0.492 295 V N 2.038 121.567 119.914 -0.641 0.000 3.241 295 V HA -0.080 4.041 4.120 0.000 0.000 0.269 295 V C 1.162 177.093 176.094 -0.272 0.000 1.151 295 V CA 0.850 62.873 62.300 -0.461 0.000 1.158 295 V CB -0.526 30.878 31.823 -0.700 0.000 0.764 295 V HN 0.389 nan 8.190 nan 0.000 0.508 296 N N 0.727 119.285 118.700 -0.235 0.000 2.412 296 N HA 0.016 4.756 4.740 0.000 0.000 0.184 296 N C 0.462 175.912 175.510 -0.101 0.000 1.101 296 N CA 0.594 53.570 53.050 -0.123 0.000 0.881 296 N CB -0.053 38.388 38.487 -0.077 0.000 0.969 296 N HN 0.584 nan 8.380 nan 0.000 0.459 297 D N 1.341 121.661 120.400 -0.133 0.000 2.468 297 D HA 0.116 4.756 4.640 0.000 0.000 0.218 297 D C 0.793 177.042 176.300 -0.086 0.000 1.155 297 D CA -0.120 53.823 54.000 -0.096 0.000 0.924 297 D CB 0.559 41.298 40.800 -0.101 0.000 1.029 297 D HN -0.031 nan 8.370 nan 0.000 0.515 298 K N 1.814 122.179 120.400 -0.059 0.000 2.147 298 K HA -0.171 4.150 4.320 0.000 0.000 0.205 298 K C 1.765 178.344 176.600 -0.035 0.000 1.049 298 K CA 1.090 57.351 56.287 -0.043 0.000 0.936 298 K CB 0.291 32.777 32.500 -0.023 0.000 0.722 298 K HN 0.508 nan 8.250 nan 0.000 0.446 299 Q N 0.682 120.461 119.800 -0.035 0.000 2.084 299 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 299 Q C 2.052 178.023 176.000 -0.047 0.000 0.978 299 Q CA 1.335 57.120 55.803 -0.030 0.000 0.844 299 Q CB -0.087 28.633 28.738 -0.029 0.000 0.898 299 Q HN 0.074 nan 8.270 nan 0.000 0.426 300 K N 1.118 121.477 120.400 -0.067 0.000 2.057 300 K HA -0.113 4.207 4.320 0.000 0.000 0.207 300 K C 1.818 178.343 176.600 -0.125 0.000 1.049 300 K CA 1.059 57.291 56.287 -0.092 0.000 0.931 300 K CB -0.227 32.210 32.500 -0.105 0.000 0.714 300 K HN 0.114 nan 8.250 nan 0.000 0.440 301 L N 0.485 121.636 121.223 -0.120 0.000 2.017 301 L HA -0.213 4.127 4.340 0.000 0.000 0.208 301 L C 2.315 179.106 176.870 -0.131 0.000 1.073 301 L CA 1.549 56.303 54.840 -0.144 0.000 0.745 301 L CB -0.372 41.646 42.059 -0.070 0.000 0.894 301 L HN 0.184 nan 8.230 nan 0.000 0.432 302 K N -0.283 120.086 120.400 -0.051 0.000 2.074 302 K HA -0.246 4.074 4.320 0.000 0.000 0.209 302 K C 1.942 178.535 176.600 -0.013 0.000 1.048 302 K CA 1.282 57.581 56.287 0.021 0.000 0.926 302 K CB -0.337 32.214 32.500 0.085 0.000 0.713 302 K HN 0.078 nan 8.250 nan 0.000 0.444 303 L N 1.467 122.653 121.223 -0.061 0.000 2.353 303 L HA -0.168 4.172 4.340 0.000 0.000 0.220 303 L C 1.824 178.623 176.870 -0.119 0.000 1.133 303 L CA 1.600 56.396 54.840 -0.073 0.000 0.798 303 L CB -0.261 41.752 42.059 -0.077 0.000 0.922 303 L HN 0.164 nan 8.230 nan 0.000 0.445 304 Q N -0.814 118.858 119.800 -0.214 0.000 2.435 304 Q HA 0.024 4.365 4.340 0.000 0.000 0.207 304 Q C 1.360 177.260 176.000 -0.168 0.000 0.956 304 Q CA 0.568 56.180 55.803 -0.319 0.000 0.917 304 Q CB 0.166 28.407 28.738 -0.829 0.000 0.997 304 Q HN 0.416 nan 8.270 nan 0.000 0.497 305 R N -0.006 120.449 120.500 -0.075 0.000 2.476 305 R HA 0.100 4.441 4.340 0.000 0.000 0.276 305 R C -0.069 176.260 176.300 0.048 0.000 0.941 305 R CA -0.107 55.996 56.100 0.005 0.000 1.088 305 R CB 0.448 30.761 30.300 0.021 0.000 1.216 305 R HN 0.286 nan 8.270 nan 0.000 0.533 306 E N 0.456 120.672 120.200 0.027 0.000 2.389 306 E HA -0.277 4.073 4.350 0.000 0.000 0.243 306 E C -1.264 175.378 176.600 0.069 0.000 1.154 306 E CA 0.288 56.703 56.400 0.026 0.000 0.723 306 E CB -1.083 28.621 29.700 0.007 0.000 1.261 306 E HN 0.281 nan 8.360 nan 0.000 0.390 307 Y N 0.307 120.582 120.300 -0.042 0.000 2.308 307 Y HA 0.342 4.893 4.550 0.000 0.000 0.329 307 Y C 0.528 176.408 175.900 -0.034 0.000 1.111 307 Y CA 0.011 58.090 58.100 -0.034 0.000 1.179 307 Y CB 1.097 39.537 38.460 -0.033 0.000 1.201 307 Y HN 0.091 nan 8.280 nan 0.000 0.483 308 Q N 4.857 124.302 119.800 -0.592 0.000 2.227 308 Q HA 0.313 4.653 4.340 0.000 0.000 0.332 308 Q C -0.023 175.614 176.000 -0.605 0.000 0.878 308 Q CA -0.293 55.244 55.803 -0.443 0.000 1.120 308 Q CB 1.178 29.779 28.738 -0.229 0.000 1.315 308 Q HN 0.926 nan 8.270 nan 0.000 0.414 309 G N 0.016 108.112 108.800 -1.173 0.000 2.828 309 G HA2 0.161 4.121 3.960 0.000 0.000 0.244 309 G HA3 0.161 4.121 3.960 0.000 0.000 0.244 309 G C 0.443 175.223 174.900 -0.200 0.000 1.365 309 G CA -0.380 44.311 45.100 -0.682 0.000 1.041 309 G HN 0.075 nan 8.290 nan 0.000 0.560 310 N N -0.183 118.509 118.700 -0.013 0.000 2.376 310 N HA 0.052 4.793 4.740 0.000 0.000 0.177 310 N C 1.453 177.032 175.510 0.115 0.000 1.024 310 N CA 0.682 53.756 53.050 0.039 0.000 0.893 310 N CB -0.130 38.366 38.487 0.016 0.000 0.980 310 N HN 0.498 nan 8.380 nan 0.000 0.439 311 G N 0.050 109.006 108.800 0.259 0.000 2.489 311 G HA2 0.311 4.272 3.960 0.000 0.000 0.271 311 G HA3 0.311 4.272 3.960 0.000 0.000 0.271 311 G C -0.283 174.696 174.900 0.132 0.000 1.427 311 G CA -0.276 44.910 45.100 0.145 0.000 1.057 311 G HN 0.096 nan 8.290 nan 0.000 0.532 312 E N -2.191 117.975 120.200 -0.057 0.000 2.336 312 E HA 0.511 4.862 4.350 0.000 0.000 0.267 312 E C -1.271 175.219 176.600 -0.182 0.000 0.906 312 E CA -0.780 55.579 56.400 -0.069 0.000 0.781 312 E CB 2.787 32.453 29.700 -0.058 0.000 1.261 312 E HN 0.162 nan 8.360 nan 0.000 0.436 313 V N 1.934 121.780 119.914 -0.112 0.000 2.513 313 V HA 0.380 4.500 4.120 0.000 0.000 0.299 313 V C -0.392 175.708 176.094 0.010 0.000 1.035 313 V CA -0.566 61.680 62.300 -0.090 0.000 0.889 313 V CB 1.506 33.289 31.823 -0.066 0.000 0.988 313 V HN 0.511 nan 8.190 nan 0.000 0.440 314 K N 2.077 122.515 120.400 0.064 0.000 2.371 314 K HA 0.403 4.723 4.320 0.000 0.000 0.251 314 K C -1.286 175.400 176.600 0.142 0.000 0.934 314 K CA -0.898 55.460 56.287 0.118 0.000 0.798 314 K CB 2.300 34.889 32.500 0.149 0.000 1.204 314 K HN 0.641 nan 8.250 nan 0.000 0.427 315 D N 2.835 123.311 120.400 0.127 0.000 2.365 315 D HA 0.191 4.831 4.640 0.000 0.000 0.237 315 D C -0.849 175.450 176.300 -0.001 0.000 1.190 315 D CA -0.326 53.658 54.000 -0.026 0.000 0.867 315 D CB 0.594 41.434 40.800 0.066 0.000 1.050 315 D HN 0.284 nan 8.370 nan 0.000 0.491 316 V N 2.489 122.351 119.914 -0.087 0.000 2.769 316 V HA 0.663 4.783 4.120 0.000 0.000 0.312 316 V C -2.158 173.869 176.094 -0.113 0.000 1.061 316 V CA -1.757 60.493 62.300 -0.082 0.000 0.931 316 V CB 2.167 33.925 31.823 -0.109 0.000 1.010 316 V HN 0.270 nan 8.190 nan 0.000 0.433 317 P HA 0.152 nan 4.420 nan 0.000 0.249 317 P C 1.212 178.473 177.300 -0.065 0.000 1.229 317 P CA 0.904 63.947 63.100 -0.094 0.000 0.788 317 P CB 0.579 32.228 31.700 -0.084 0.000 1.072 318 A N 1.713 124.503 122.820 -0.050 0.000 1.917 318 A HA -0.181 4.139 4.320 0.000 0.000 0.219 318 A C 2.242 179.775 177.584 -0.085 0.000 1.182 318 A CA 2.399 54.378 52.037 -0.097 0.000 0.633 318 A CB -1.385 17.576 19.000 -0.065 0.000 0.819 318 A HN 0.407 nan 8.150 nan 0.000 0.448 319 S N -1.579 114.184 115.700 0.104 0.000 2.605 319 S HA 0.385 4.856 4.470 0.000 0.000 0.217 319 S C 0.671 175.332 174.600 0.101 0.000 0.958 319 S CA -0.289 58.023 58.200 0.188 0.000 0.919 319 S CB -0.402 62.966 63.200 0.280 0.000 0.780 319 S HN 0.456 nan 8.310 nan 0.000 0.507 320 M N 2.083 121.696 119.600 0.022 0.000 2.197 320 M HA 0.298 4.778 4.480 0.000 0.000 0.305 320 M C -0.299 176.013 176.300 0.020 0.000 1.162 320 M CA -0.510 54.789 55.300 -0.002 0.000 1.099 320 M CB 0.341 32.877 32.600 -0.107 0.000 1.430 320 M HN 0.068 nan 8.290 nan 0.000 0.481 321 D N 1.670 122.088 120.400 0.030 0.000 2.372 321 D HA 0.060 4.701 4.640 0.000 0.000 0.243 321 D C -0.007 176.311 176.300 0.029 0.000 1.121 321 D CA 0.561 54.587 54.000 0.043 0.000 0.898 321 D CB 0.300 41.132 40.800 0.053 0.000 1.202 321 D HN 0.518 nan 8.370 nan 0.000 0.428 322 N N -0.422 118.304 118.700 0.043 0.000 2.780 322 N HA -0.154 4.586 4.740 0.000 0.000 0.248 322 N C -0.536 174.993 175.510 0.031 0.000 1.102 322 N CA 0.718 53.792 53.050 0.041 0.000 0.697 322 N CB -1.543 36.963 38.487 0.032 0.000 1.028 322 N HN 0.335 nan 8.380 nan 0.000 0.554 323 V N -3.954 115.980 119.914 0.032 0.000 2.735 323 V HA 0.723 4.843 4.120 0.000 0.000 0.310 323 V C 0.401 176.522 176.094 0.045 0.000 1.061 323 V CA -0.953 61.359 62.300 0.020 0.000 0.913 323 V CB 2.637 34.452 31.823 -0.013 0.000 1.005 323 V HN -0.132 nan 8.190 nan 0.000 0.428 324 V N 3.721 123.668 119.914 0.055 0.000 2.389 324 V HA 0.333 4.453 4.120 0.000 0.000 0.264 324 V C 0.674 176.786 176.094 0.030 0.000 1.049 324 V CA 0.281 62.645 62.300 0.106 0.000 0.932 324 V CB 0.935 32.827 31.823 0.114 0.000 1.011 324 V HN 1.065 nan 8.190 nan 0.000 0.475 325 T N 5.407 119.945 114.554 -0.025 0.000 2.743 325 T HA 0.433 4.783 4.350 0.000 0.000 0.293 325 T C -0.098 174.538 174.700 -0.106 0.000 0.945 325 T CA -0.254 61.758 62.100 -0.147 0.000 1.030 325 T CB 1.176 69.828 68.868 -0.361 0.000 0.912 325 T HN 0.335 nan 8.240 nan 0.000 0.483 326 V N 3.603 123.479 119.914 -0.063 0.000 2.347 326 V HA 0.632 4.752 4.120 0.000 0.000 0.280 326 V C 0.935 177.033 176.094 0.006 0.000 1.021 326 V CA -0.800 61.494 62.300 -0.010 0.000 0.847 326 V CB 1.333 33.173 31.823 0.028 0.000 0.990 326 V HN 0.995 nan 8.190 nan 0.000 0.444 327 G N 2.690 111.493 108.800 0.005 0.000 2.547 327 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 327 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 327 G C -0.352 174.568 174.900 0.033 0.000 1.211 327 G CA -0.349 44.767 45.100 0.027 0.000 0.950 327 G HN 0.703 nan 8.290 nan 0.000 0.504 328 S N -1.058 114.659 115.700 0.028 0.000 2.482 328 S HA 0.720 5.190 4.470 0.000 0.000 0.303 328 S C 0.157 174.721 174.600 -0.060 0.000 1.091 328 S CA -0.398 57.827 58.200 0.043 0.000 1.057 328 S CB 1.120 64.423 63.200 0.172 0.000 1.031 328 S HN 1.037 nan 8.310 nan 0.000 0.485 329 T N 1.336 115.899 114.554 0.015 0.000 2.932 329 T HA 0.644 4.994 4.350 0.000 0.000 0.289 329 T C -0.429 174.319 174.700 0.080 0.000 1.039 329 T CA -0.866 61.247 62.100 0.023 0.000 1.024 329 T CB 1.223 70.164 68.868 0.122 0.000 1.090 329 T HN 0.655 nan 8.240 nan 0.000 0.496 330 D N 0.222 120.642 120.400 0.035 0.000 2.511 330 D HA 0.110 4.751 4.640 0.000 0.000 0.276 330 D C 1.477 177.811 176.300 0.056 0.000 1.220 330 D CA -0.677 53.344 54.000 0.035 0.000 1.077 330 D CB 0.362 41.093 40.800 -0.115 0.000 1.126 330 D HN 0.540 nan 8.370 nan 0.000 0.583 331 Q N -0.339 119.294 119.800 -0.278 0.000 2.436 331 Q HA -0.112 4.229 4.340 0.000 0.000 0.209 331 Q C 0.554 176.453 176.000 -0.168 0.000 0.965 331 Q CA 1.145 56.640 55.803 -0.514 0.000 0.910 331 Q CB -0.297 27.695 28.738 -1.242 0.000 0.980 331 Q HN 0.545 nan 8.270 nan 0.000 0.491 332 K N 0.523 120.857 120.400 -0.110 0.000 2.387 332 K HA 0.192 4.512 4.320 0.000 0.000 0.198 332 K C -0.084 176.518 176.600 0.002 0.000 1.022 332 K CA 0.377 56.634 56.287 -0.050 0.000 1.128 332 K CB 0.454 32.914 32.500 -0.067 0.000 0.853 332 K HN 0.114 nan 8.250 nan 0.000 0.523 333 S N 0.775 116.504 115.700 0.048 0.000 3.228 333 S HA -0.109 4.362 4.470 0.000 0.000 0.282 333 S C -0.151 174.527 174.600 0.130 0.000 1.286 333 S CA 0.589 58.844 58.200 0.091 0.000 1.066 333 S CB -1.169 62.065 63.200 0.056 0.000 1.277 333 S HN 0.446 nan 8.310 nan 0.000 0.661 334 N N 0.888 119.642 118.700 0.090 0.000 2.508 334 N HA 0.515 5.256 4.740 0.000 0.000 0.285 334 N C -0.161 175.383 175.510 0.057 0.000 1.144 334 N CA -0.684 52.448 53.050 0.137 0.000 0.978 334 N CB 0.589 39.092 38.487 0.027 0.000 1.180 334 N HN 0.262 nan 8.380 nan 0.000 0.484 335 L N 1.258 122.459 121.223 -0.036 0.000 2.540 335 L HA -0.014 4.327 4.340 0.000 0.000 0.276 335 L C 0.200 176.895 176.870 -0.291 0.000 1.212 335 L CA 0.533 55.176 54.840 -0.329 0.000 0.893 335 L CB -0.002 41.693 42.059 -0.608 0.000 1.138 335 L HN 0.441 nan 8.230 nan 0.000 0.491 336 S N 4.095 119.570 115.700 -0.375 0.000 2.549 336 S HA 0.001 4.472 4.470 0.000 0.000 0.286 336 S C 1.226 175.470 174.600 -0.592 0.000 1.314 336 S CA -0.069 57.752 58.200 -0.631 0.000 1.062 336 S CB 0.617 63.092 63.200 -1.208 0.000 0.865 336 S HN 0.766 nan 8.310 nan 0.000 0.498 337 E N 3.279 123.200 120.200 -0.466 0.000 2.209 337 E HA -0.231 4.120 4.350 0.000 0.000 0.196 337 E C 1.230 177.779 176.600 -0.084 0.000 0.993 337 E CA 1.390 57.667 56.400 -0.205 0.000 0.819 337 E CB -0.465 29.189 29.700 -0.077 0.000 0.745 337 E HN 0.866 nan 8.360 nan 0.000 0.477 338 F N 0.646 120.644 119.950 0.081 0.000 2.776 338 F HA 0.361 4.888 4.527 0.001 0.000 0.300 338 F C 1.191 177.064 175.800 0.122 0.000 1.116 338 F CA -0.397 57.669 58.000 0.110 0.000 1.375 338 F CB -0.068 39.017 39.000 0.143 0.000 1.109 338 F HN -0.187 nan 8.300 nan 0.000 0.585 339 S N 1.887 117.621 115.700 0.056 0.000 2.510 339 S HA 0.136 4.607 4.470 0.000 0.000 0.279 339 S C 0.220 174.985 174.600 0.274 0.000 1.284 339 S CA -0.659 57.658 58.200 0.194 0.000 1.059 339 S CB -0.190 63.021 63.200 0.018 0.000 0.901 339 S HN 0.288 nan 8.310 nan 0.000 0.491 340 N N 2.777 121.647 118.700 0.283 0.000 2.340 340 N HA 0.508 5.248 4.740 0.000 0.000 0.236 340 N C -0.365 175.350 175.510 0.342 0.000 1.296 340 N CA 0.268 53.440 53.050 0.203 0.000 0.896 340 N CB 0.106 38.695 38.487 0.171 0.000 1.127 340 N HN 0.638 nan 8.380 nan 0.000 0.442 341 F N -3.384 116.577 119.950 0.017 0.000 2.858 341 F HA 0.762 5.289 4.527 0.000 0.000 0.319 341 F C -0.173 175.593 175.800 -0.057 0.000 1.166 341 F CA -0.854 57.191 58.000 0.075 0.000 0.899 341 F CB 0.941 39.926 39.000 -0.025 0.000 1.332 341 F HN 0.629 nan 8.300 nan 0.000 0.461 342 G N 1.155 110.107 108.800 0.254 0.000 2.337 342 G HA2 0.402 4.362 3.960 0.000 0.000 0.310 342 G HA3 0.402 4.362 3.960 0.000 0.000 0.310 342 G C -1.699 173.334 174.900 0.222 0.000 1.534 342 G CA -1.204 43.961 45.100 0.109 0.000 0.982 342 G HN 0.696 nan 8.290 nan 0.000 0.672 343 M N 1.452 121.162 119.600 0.183 0.000 2.252 343 M HA 0.144 4.624 4.480 0.000 0.000 0.333 343 M C 0.964 177.381 176.300 0.194 0.000 1.111 343 M CA 0.367 55.789 55.300 0.203 0.000 1.140 343 M CB -0.229 32.454 32.600 0.139 0.000 1.538 343 M HN 0.790 nan 8.290 nan 0.000 0.448 344 N N 1.442 120.271 118.700 0.214 0.000 2.735 344 N HA -0.273 4.468 4.740 0.000 0.000 0.248 344 N C -0.443 175.208 175.510 0.236 0.000 1.083 344 N CA 1.220 54.380 53.050 0.184 0.000 0.703 344 N CB -1.547 37.017 38.487 0.127 0.000 1.005 344 N HN 0.855 nan 8.380 nan 0.000 0.550 345 Y N -0.756 119.591 120.300 0.078 0.000 3.309 345 Y HA 0.155 4.705 4.550 0.000 0.000 0.164 345 Y C 0.317 176.234 175.900 0.029 0.000 0.908 345 Y CA 0.661 58.788 58.100 0.046 0.000 1.843 345 Y CB 0.035 38.511 38.460 0.026 0.000 1.407 345 Y HN -0.051 nan 8.280 nan 0.000 0.308 346 T N 3.594 118.198 114.554 0.084 0.000 2.888 346 T HA 0.086 4.437 4.350 0.000 0.000 0.301 346 T C -0.059 174.526 174.700 -0.193 0.000 1.001 346 T CA 0.492 62.535 62.100 -0.095 0.000 1.147 346 T CB 0.598 69.469 68.868 0.005 0.000 0.931 346 T HN 0.364 nan 8.240 nan 0.000 0.541 347 D N 1.449 121.736 120.400 -0.188 0.000 2.380 347 D HA 0.322 4.962 4.640 0.000 0.000 0.212 347 D C 0.575 176.744 176.300 -0.217 0.000 1.021 347 D CA 0.325 54.187 54.000 -0.230 0.000 0.884 347 D CB 0.950 41.712 40.800 -0.064 0.000 1.001 347 D HN 0.445 nan 8.370 nan 0.000 0.506 348 I N -0.660 119.854 120.570 -0.093 0.000 2.961 348 I HA 0.463 4.633 4.170 0.000 0.000 0.303 348 I C -2.126 173.997 176.117 0.011 0.000 1.505 348 I CA -0.743 60.558 61.300 0.001 0.000 0.964 348 I CB 2.010 40.097 38.000 0.144 0.000 1.348 348 I HN -0.137 nan 8.210 nan 0.000 0.508 349 A N 3.490 126.342 122.820 0.053 0.000 2.454 349 A HA 1.014 5.335 4.320 0.000 0.000 0.302 349 A C -1.443 176.190 177.584 0.081 0.000 1.079 349 A CA -0.010 52.059 52.037 0.054 0.000 0.731 349 A CB 1.816 20.846 19.000 0.050 0.000 1.299 349 A HN 1.229 nan 8.150 nan 0.000 0.413 350 A N 1.365 124.228 122.820 0.072 0.000 2.556 350 A HA 0.911 5.231 4.320 0.000 0.000 0.294 350 A C -3.201 174.431 177.584 0.080 0.000 1.091 350 A CA -1.776 50.305 52.037 0.074 0.000 0.704 350 A CB 1.312 20.346 19.000 0.056 0.000 1.300 350 A HN 0.476 nan 8.150 nan 0.000 0.406 351 P HA 0.284 nan 4.420 nan 0.000 0.271 351 P C 0.652 177.997 177.300 0.075 0.000 1.226 351 P CA 0.640 63.806 63.100 0.111 0.000 0.765 351 P CB 0.979 32.725 31.700 0.077 0.000 0.835 352 G N 1.863 110.764 108.800 0.168 0.000 3.146 352 G HA2 0.506 4.467 3.960 0.000 0.000 0.238 352 G HA3 0.506 4.467 3.960 0.000 0.000 0.238 352 G C 0.451 175.542 174.900 0.317 0.000 1.022 352 G CA 0.322 45.545 45.100 0.206 0.000 0.880 352 G HN 0.870 nan 8.290 nan 0.000 0.533 353 G N -0.845 108.178 108.800 0.372 0.000 2.466 353 G HA2 0.383 4.344 3.960 0.000 0.000 0.316 353 G HA3 0.383 4.344 3.960 0.000 0.000 0.316 353 G C -0.546 174.450 174.900 0.160 0.000 1.270 353 G CA 0.263 45.580 45.100 0.362 0.000 0.982 353 G HN 1.438 nan 8.290 nan 0.000 0.506 354 S N -2.274 113.433 115.700 0.011 0.000 2.595 354 S HA 0.712 5.182 4.470 0.000 0.000 0.270 354 S C -1.162 173.279 174.600 -0.265 0.000 1.145 354 S CA 0.019 58.167 58.200 -0.087 0.000 0.825 354 S CB 0.990 64.111 63.200 -0.132 0.000 1.107 354 S HN 1.294 nan 8.310 nan 0.000 0.461 355 F N 1.685 121.758 119.950 0.205 0.000 2.735 355 F HA 0.467 4.995 4.527 0.000 0.000 0.308 355 F C 1.791 177.582 175.800 -0.014 0.000 1.112 355 F CA 0.179 58.233 58.000 0.090 0.000 1.235 355 F CB 0.062 39.066 39.000 0.008 0.000 1.027 355 F HN 0.680 nan 8.300 nan 0.000 0.528 356 A N -0.327 122.523 122.820 0.051 0.000 1.908 356 A HA -0.225 4.095 4.320 0.000 0.000 0.218 356 A C 1.807 179.369 177.584 -0.038 0.000 1.181 356 A CA 1.899 53.896 52.037 -0.066 0.000 0.627 356 A CB -0.981 17.899 19.000 -0.200 0.000 0.818 356 A HN 0.372 nan 8.150 nan 0.000 0.445 357 Y N -0.765 119.575 120.300 0.066 0.000 2.181 357 Y HA -0.133 4.418 4.550 0.000 0.000 0.288 357 Y C 2.246 178.178 175.900 0.053 0.000 1.146 357 Y CA 1.008 59.151 58.100 0.071 0.000 1.164 357 Y CB -0.874 37.719 38.460 0.222 0.000 0.982 357 Y HN 0.342 nan 8.280 nan 0.000 0.515 358 L N 0.712 122.023 121.223 0.147 0.000 2.012 358 L HA -0.231 4.109 4.340 0.000 0.000 0.210 358 L C 1.800 178.578 176.870 -0.152 0.000 1.073 358 L CA 1.929 56.609 54.840 -0.267 0.000 0.748 358 L CB -0.965 40.519 42.059 -0.959 0.000 0.891 358 L HN 0.116 nan 8.230 nan 0.000 0.431 359 N N -0.445 118.182 118.700 -0.123 0.000 2.223 359 N HA -0.225 4.515 4.740 0.000 0.000 0.185 359 N C 1.819 177.228 175.510 -0.167 0.000 1.016 359 N CA 1.520 54.493 53.050 -0.127 0.000 0.863 359 N CB -0.274 38.158 38.487 -0.092 0.000 0.983 359 N HN 0.637 nan 8.380 nan 0.000 0.429 360 Q N -0.814 118.834 119.800 -0.254 0.000 2.137 360 Q HA 0.058 4.398 4.340 0.000 0.000 0.198 360 Q C 0.774 176.401 176.000 -0.621 0.000 0.960 360 Q CA 0.982 56.477 55.803 -0.514 0.000 0.847 360 Q CB 0.144 28.386 28.738 -0.827 0.000 0.915 360 Q HN 0.324 nan 8.270 nan 0.000 0.448 361 F N -0.846 119.066 119.950 -0.065 0.000 2.724 361 F HA 0.378 4.906 4.527 0.000 0.000 0.306 361 F C 0.887 176.692 175.800 0.008 0.000 1.100 361 F CA 0.159 58.126 58.000 -0.055 0.000 1.255 361 F CB 1.368 40.265 39.000 -0.171 0.000 1.072 361 F HN 0.174 nan 8.300 nan 0.000 0.589 362 G N 0.529 109.409 108.800 0.134 0.000 2.707 362 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 362 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 362 G C 0.365 175.372 174.900 0.179 0.000 1.315 362 G CA -0.603 44.559 45.100 0.102 0.000 0.832 362 G HN -0.120 nan 8.290 nan 0.000 0.573 363 V N 0.248 120.243 119.914 0.135 0.000 2.295 363 V HA -0.139 3.981 4.120 0.000 0.000 0.246 363 V C 2.638 178.898 176.094 0.276 0.000 1.049 363 V CA 2.952 65.380 62.300 0.214 0.000 1.024 363 V CB -0.661 31.239 31.823 0.128 0.000 0.648 363 V HN 0.939 nan 8.190 nan 0.000 0.447 364 D N 0.375 120.889 120.400 0.189 0.000 2.092 364 D HA -0.203 4.438 4.640 0.000 0.000 0.193 364 D C 2.206 178.619 176.300 0.187 0.000 0.994 364 D CA 1.672 55.768 54.000 0.160 0.000 0.828 364 D CB -0.158 40.708 40.800 0.109 0.000 0.963 364 D HN 0.373 nan 8.370 nan 0.000 0.450 365 K N -0.974 119.561 120.400 0.224 0.000 2.148 365 K HA -0.127 4.194 4.320 0.000 0.000 0.204 365 K C 2.096 178.935 176.600 0.398 0.000 1.050 365 K CA 0.847 57.288 56.287 0.257 0.000 0.942 365 K CB -0.297 32.360 32.500 0.262 0.000 0.724 365 K HN 0.272 nan 8.250 nan 0.000 0.446 366 W N 2.370 123.813 121.300 0.239 0.000 2.335 366 W HA -0.219 4.441 4.660 0.000 0.000 0.311 366 W C 1.944 178.564 176.519 0.168 0.000 1.213 366 W CA 1.885 59.387 57.345 0.262 0.000 1.274 366 W CB -0.075 29.506 29.460 0.202 0.000 1.148 366 W HN 0.008 nan 8.180 nan 0.000 0.498 367 M N -1.382 118.312 119.600 0.156 0.000 2.435 367 M HA 0.177 4.657 4.480 0.000 0.000 0.265 367 M C 0.847 177.134 176.300 -0.022 0.000 1.104 367 M CA 1.347 56.608 55.300 -0.065 0.000 1.140 367 M CB -0.487 32.126 32.600 0.021 0.000 1.372 367 M HN -0.159 nan 8.290 nan 0.000 0.456 368 N N 1.009 119.725 118.700 0.028 0.000 2.220 368 N HA 0.107 4.847 4.740 0.000 0.000 0.195 368 N C 0.192 175.666 175.510 -0.060 0.000 1.123 368 N CA 0.411 53.458 53.050 -0.005 0.000 0.874 368 N CB 0.553 39.053 38.487 0.021 0.000 0.995 368 N HN 0.571 nan 8.380 nan 0.000 0.498 369 E N -0.305 119.839 120.200 -0.095 0.000 2.624 369 E HA 0.238 4.588 4.350 0.000 0.000 0.210 369 E C 0.376 176.686 176.600 -0.483 0.000 0.997 369 E CA -0.240 56.009 56.400 -0.252 0.000 0.999 369 E CB 0.662 30.223 29.700 -0.230 0.000 1.040 369 E HN 0.257 nan 8.360 nan 0.000 0.469 370 G N 0.901 109.506 108.800 -0.325 0.000 2.179 370 G HA2 -0.362 3.599 3.960 0.000 0.000 0.260 370 G HA3 -0.362 3.599 3.960 0.000 0.000 0.260 370 G C 0.599 175.299 174.900 -0.333 0.000 0.977 370 G CA 0.493 45.399 45.100 -0.322 0.000 0.641 370 G HN 0.327 nan 8.290 nan 0.000 0.533 371 Y N -0.265 119.896 120.300 -0.230 0.000 2.200 371 Y HA 0.084 4.635 4.550 0.000 0.000 0.290 371 Y C 3.032 178.826 175.900 -0.176 0.000 1.137 371 Y CA 1.955 59.917 58.100 -0.229 0.000 1.163 371 Y CB -0.507 37.890 38.460 -0.105 0.000 0.988 371 Y HN 0.390 nan 8.280 nan 0.000 0.518 372 M N -0.388 118.903 119.600 -0.514 0.000 2.080 372 M HA -0.303 4.178 4.480 0.000 0.000 0.260 372 M C 1.789 177.737 176.300 -0.587 0.000 1.068 372 M CA 2.137 56.877 55.300 -0.932 0.000 1.109 372 M CB -0.324 31.216 32.600 -1.767 0.000 1.342 372 M HN 0.357 nan 8.290 nan 0.000 0.405 373 H N 0.036 118.765 119.070 -0.568 0.000 2.421 373 H HA -0.091 4.465 4.556 0.000 0.000 0.298 373 H C 1.829 177.157 175.328 -0.001 0.000 1.087 373 H CA 1.755 57.562 56.048 -0.402 0.000 1.330 373 H CB -0.129 29.476 29.762 -0.262 0.000 1.388 373 H HN 0.441 nan 8.280 nan 0.000 0.526 374 K N 0.068 120.494 120.400 0.045 0.000 2.228 374 K HA -0.073 4.247 4.320 0.000 0.000 0.202 374 K C 1.506 177.924 176.600 -0.302 0.000 1.051 374 K CA 1.395 57.627 56.287 -0.092 0.000 0.960 374 K CB 0.309 32.819 32.500 0.016 0.000 0.743 374 K HN 0.613 nan 8.250 nan 0.000 0.458 375 E N -0.449 119.788 120.200 0.061 0.000 2.539 375 E HA 0.110 4.460 4.350 0.000 0.000 0.215 375 E C -0.013 176.802 176.600 0.359 0.000 0.965 375 E CA -0.229 56.214 56.400 0.071 0.000 1.019 375 E CB 0.298 30.098 29.700 0.166 0.000 1.059 375 E HN 0.110 nan 8.360 nan 0.000 0.496 376 N N 0.845 119.835 118.700 0.484 0.000 2.432 376 N HA 0.309 5.049 4.740 0.000 0.000 0.292 376 N C -0.802 175.092 175.510 0.639 0.000 1.193 376 N CA -0.835 52.516 53.050 0.501 0.000 0.878 376 N CB 1.458 40.196 38.487 0.418 0.000 1.252 376 N HN -0.020 nan 8.380 nan 0.000 0.520 377 I N 2.414 123.186 120.570 0.336 0.000 2.325 377 I HA 0.177 4.347 4.170 0.000 0.000 0.291 377 I C -0.063 176.018 176.117 -0.059 0.000 1.019 377 I CA -0.456 60.864 61.300 0.033 0.000 1.302 377 I CB 0.669 38.631 38.000 -0.064 0.000 1.401 377 I HN 0.371 nan 8.210 nan 0.000 0.485 378 L N 7.146 128.218 121.223 -0.252 0.000 2.313 378 L HA 0.443 4.783 4.340 0.000 0.000 0.282 378 L C 0.163 176.874 176.870 -0.265 0.000 1.092 378 L CA 0.948 55.487 54.840 -0.502 0.000 0.831 378 L CB 0.917 42.644 42.059 -0.553 0.000 1.159 378 L HN 0.774 nan 8.230 nan 0.000 0.442 379 T N 1.887 116.336 114.554 -0.175 0.000 2.778 379 T HA 0.542 4.893 4.350 0.000 0.000 0.293 379 T C -0.712 174.010 174.700 0.036 0.000 1.144 379 T CA -0.019 62.034 62.100 -0.078 0.000 1.010 379 T CB 1.151 69.947 68.868 -0.121 0.000 1.325 379 T HN 0.726 nan 8.240 nan 0.000 0.515 380 T N 1.189 115.708 114.554 -0.058 0.000 2.901 380 T HA 0.669 5.019 4.350 0.000 0.000 0.301 380 T C 0.200 174.798 174.700 -0.170 0.000 1.012 380 T CA -0.591 61.379 62.100 -0.218 0.000 1.135 380 T CB 0.642 69.159 68.868 -0.586 0.000 0.936 380 T HN 0.812 nan 8.240 nan 0.000 0.539 381 A N 2.495 125.246 122.820 -0.115 0.000 2.299 381 A HA 0.591 4.911 4.320 0.000 0.000 0.332 381 A C 0.971 178.554 177.584 -0.003 0.000 1.131 381 A CA -1.025 50.977 52.037 -0.058 0.000 0.844 381 A CB 0.671 19.642 19.000 -0.049 0.000 1.251 381 A HN 0.782 nan 8.150 nan 0.000 0.486 382 N N 0.304 118.995 118.700 -0.015 0.000 2.471 382 N HA -0.067 4.673 4.740 0.000 0.000 0.205 382 N C 0.339 175.835 175.510 -0.022 0.000 1.251 382 N CA 0.852 53.898 53.050 -0.006 0.000 0.843 382 N CB -0.230 38.250 38.487 -0.011 0.000 1.044 382 N HN 0.631 nan 8.380 nan 0.000 0.461 383 N N -1.746 116.926 118.700 -0.046 0.000 2.170 383 N HA 0.196 4.936 4.740 0.000 0.000 0.222 383 N C 0.940 176.355 175.510 -0.158 0.000 1.218 383 N CA 0.330 53.333 53.050 -0.079 0.000 0.889 383 N CB 0.084 38.534 38.487 -0.061 0.000 1.083 383 N HN 0.017 nan 8.380 nan 0.000 0.520 384 G N 0.041 108.699 108.800 -0.238 0.000 2.176 384 G HA2 -0.318 3.642 3.960 0.000 0.000 0.253 384 G HA3 -0.318 3.642 3.960 0.000 0.000 0.253 384 G C 0.410 174.860 174.900 -0.750 0.000 0.979 384 G CA 0.492 45.228 45.100 -0.607 0.000 0.641 384 G HN 0.505 nan 8.290 nan 0.000 0.530 385 R N -1.591 118.636 120.500 -0.455 0.000 3.006 385 R HA 0.758 5.098 4.340 0.000 0.000 0.150 385 R C -0.339 175.447 176.300 -0.857 0.000 1.285 385 R CA -0.577 55.175 56.100 -0.581 0.000 0.813 385 R CB 0.477 30.670 30.300 -0.177 0.000 1.582 385 R HN 0.214 nan 8.270 nan 0.000 0.441 386 Y N -0.627 119.698 120.300 0.042 0.000 2.609 386 Y HA 0.662 5.213 4.550 0.000 0.000 0.342 386 Y C -0.526 175.343 175.900 -0.051 0.000 1.058 386 Y CA -0.946 57.143 58.100 -0.018 0.000 1.055 386 Y CB 1.903 40.321 38.460 -0.070 0.000 1.292 386 Y HN 0.301 nan 8.280 nan 0.000 0.476 387 I N 0.116 120.711 120.570 0.041 0.000 2.918 387 I HA 0.407 4.578 4.170 0.000 0.000 0.301 387 I C -1.993 174.057 176.117 -0.111 0.000 1.312 387 I CA -0.855 60.449 61.300 0.007 0.000 1.007 387 I CB 2.034 40.054 38.000 0.034 0.000 1.281 387 I HN 0.581 nan 8.210 nan 0.000 0.440 388 Y N 5.492 125.824 120.300 0.053 0.000 2.320 388 Y HA 0.562 5.112 4.550 0.000 0.000 0.334 388 Y C 0.182 176.155 175.900 0.123 0.000 1.055 388 Y CA -0.050 58.083 58.100 0.056 0.000 1.143 388 Y CB 1.225 39.675 38.460 -0.016 0.000 1.193 388 Y HN 0.423 nan 8.280 nan 0.000 0.477 389 Q N 1.468 121.425 119.800 0.261 0.000 2.693 389 Q HA 0.878 5.219 4.340 0.000 0.000 0.306 389 Q C -1.494 174.626 176.000 0.200 0.000 0.969 389 Q CA -1.230 54.719 55.803 0.243 0.000 0.757 389 Q CB 2.628 31.443 28.738 0.129 0.000 1.494 389 Q HN 0.660 nan 8.270 nan 0.000 0.459 390 A N -0.737 122.177 122.820 0.155 0.000 2.594 390 A HA 0.946 5.266 4.320 0.000 0.000 0.295 390 A C -0.744 176.800 177.584 -0.066 0.000 1.071 390 A CA 0.097 52.161 52.037 0.045 0.000 0.685 390 A CB 2.104 20.993 19.000 -0.185 0.000 1.285 390 A HN 0.950 nan 8.150 nan 0.000 0.405 391 G N -0.912 107.876 108.800 -0.020 0.000 2.353 391 G HA2 0.501 4.461 3.960 0.000 0.000 0.308 391 G HA3 0.501 4.461 3.960 0.000 0.000 0.308 391 G C 0.403 175.412 174.900 0.182 0.000 1.418 391 G CA 0.789 45.815 45.100 -0.124 0.000 0.966 391 G HN 1.859 nan 8.290 nan 0.000 0.638 392 T N -1.797 112.895 114.554 0.230 0.000 2.915 392 T HA -0.083 4.267 4.350 0.000 0.000 0.269 392 T C 2.658 177.435 174.700 0.129 0.000 1.071 392 T CA 2.515 64.739 62.100 0.208 0.000 1.132 392 T CB -0.387 68.599 68.868 0.196 0.000 0.878 392 T HN 1.755 nan 8.240 nan 0.000 0.479 393 S N 1.579 117.353 115.700 0.122 0.000 2.442 393 S HA 0.071 4.541 4.470 0.000 0.000 0.236 393 S C 1.869 176.495 174.600 0.044 0.000 1.007 393 S CA 0.572 58.847 58.200 0.125 0.000 0.965 393 S CB -0.799 62.572 63.200 0.284 0.000 0.773 393 S HN 0.595 nan 8.310 nan 0.000 0.504 394 L N 0.077 121.321 121.223 0.034 0.000 2.477 394 L HA 0.358 4.698 4.340 0.000 0.000 0.220 394 L C 2.778 179.649 176.870 0.003 0.000 1.106 394 L CA 0.609 55.441 54.840 -0.013 0.000 0.851 394 L CB -0.411 41.636 42.059 -0.020 0.000 0.994 394 L HN 0.440 nan 8.230 nan 0.000 0.462 395 A N -0.097 122.752 122.820 0.047 0.000 1.911 395 A HA -0.063 4.257 4.320 0.000 0.000 0.212 395 A C 2.291 179.898 177.584 0.038 0.000 1.189 395 A CA 1.448 53.513 52.037 0.047 0.000 0.639 395 A CB -0.568 18.481 19.000 0.082 0.000 0.839 395 A HN 0.251 nan 8.150 nan 0.000 0.449 396 T N 1.349 115.930 114.554 0.045 0.000 2.699 396 T HA -0.098 4.253 4.350 0.000 0.000 0.268 396 T C -0.406 174.311 174.700 0.029 0.000 1.036 396 T CA 1.803 63.927 62.100 0.040 0.000 1.147 396 T CB -1.136 67.761 68.868 0.047 0.000 0.862 396 T HN 0.464 nan 8.240 nan 0.000 0.446 397 P HA -0.018 nan 4.420 nan 0.000 0.223 397 P C 1.272 178.574 177.300 0.005 0.000 1.151 397 P CA 0.977 64.077 63.100 0.001 0.000 0.787 397 P CB -0.027 31.653 31.700 -0.033 0.000 0.788 398 K N -0.018 120.385 120.400 0.005 0.000 2.063 398 K HA -0.055 4.265 4.320 0.000 0.000 0.208 398 K C 2.132 178.748 176.600 0.026 0.000 1.048 398 K CA 1.052 57.347 56.287 0.013 0.000 0.928 398 K CB -1.275 31.232 32.500 0.012 0.000 0.713 398 K HN 0.117 nan 8.250 nan 0.000 0.442 399 V N 1.615 121.549 119.914 0.033 0.000 2.358 399 V HA -0.186 3.934 4.120 0.000 0.000 0.246 399 V C 2.357 178.470 176.094 0.032 0.000 1.047 399 V CA 1.697 64.021 62.300 0.040 0.000 1.035 399 V CB -0.442 31.413 31.823 0.053 0.000 0.658 399 V HN 0.249 nan 8.190 nan 0.000 0.452 400 S N 0.750 116.469 115.700 0.031 0.000 2.370 400 S HA -0.152 4.318 4.470 0.000 0.000 0.226 400 S C 2.094 176.714 174.600 0.033 0.000 1.033 400 S CA 1.490 59.709 58.200 0.033 0.000 1.011 400 S CB -0.768 62.456 63.200 0.039 0.000 0.852 400 S HN 0.690 nan 8.310 nan 0.000 0.457 401 G N 1.341 110.159 108.800 0.031 0.000 2.418 401 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 401 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 401 G C 1.578 176.494 174.900 0.028 0.000 1.158 401 G CA 0.904 46.025 45.100 0.035 0.000 0.771 401 G HN 0.580 nan 8.290 nan 0.000 0.545 402 A N 0.543 123.377 122.820 0.023 0.000 1.908 402 A HA 0.056 4.376 4.320 0.000 0.000 0.218 402 A C 2.433 180.026 177.584 0.015 0.000 1.181 402 A CA 1.327 53.374 52.037 0.017 0.000 0.627 402 A CB -0.409 18.605 19.000 0.024 0.000 0.818 402 A HN 0.365 nan 8.150 nan 0.000 0.445 403 L N -1.005 120.226 121.223 0.013 0.000 2.093 403 L HA -0.168 4.172 4.340 0.000 0.000 0.208 403 L C 3.071 179.948 176.870 0.012 0.000 1.085 403 L CA 0.911 55.753 54.840 0.004 0.000 0.755 403 L CB -0.458 41.597 42.059 -0.007 0.000 0.904 403 L HN 0.451 nan 8.230 nan 0.000 0.435 404 A N 0.109 122.941 122.820 0.020 0.000 1.898 404 A HA -0.143 4.178 4.320 0.000 0.000 0.216 404 A C 2.218 179.806 177.584 0.007 0.000 1.181 404 A CA 1.267 53.317 52.037 0.022 0.000 0.620 404 A CB -0.590 18.433 19.000 0.038 0.000 0.819 404 A HN 0.354 nan 8.150 nan 0.000 0.442 405 L N -0.661 120.563 121.223 0.000 0.000 2.056 405 L HA -0.158 4.182 4.340 0.000 0.000 0.207 405 L C 2.465 179.302 176.870 -0.054 0.000 1.078 405 L CA 1.135 55.956 54.840 -0.030 0.000 0.749 405 L CB -0.545 41.495 42.059 -0.033 0.000 0.901 405 L HN 0.361 nan 8.230 nan 0.000 0.433 406 I N -0.037 120.537 120.570 0.006 0.000 2.179 406 I HA -0.312 3.858 4.170 0.000 0.000 0.242 406 I C 2.448 178.610 176.117 0.075 0.000 1.088 406 I CA 1.536 62.892 61.300 0.093 0.000 1.357 406 I CB -0.199 37.869 38.000 0.113 0.000 1.051 406 I HN 0.155 nan 8.210 nan 0.000 0.409 407 I N 0.656 121.243 120.570 0.029 0.000 2.208 407 I HA -0.317 3.853 4.170 0.000 0.000 0.245 407 I C 2.031 178.127 176.117 -0.035 0.000 1.097 407 I CA 1.429 62.742 61.300 0.021 0.000 1.363 407 I CB -0.495 37.517 38.000 0.020 0.000 1.051 407 I HN 0.260 nan 8.210 nan 0.000 0.413 408 D N 0.624 120.981 120.400 -0.071 0.000 2.123 408 D HA -0.169 4.471 4.640 0.000 0.000 0.200 408 D C 2.065 178.162 176.300 -0.338 0.000 0.976 408 D CA 1.074 55.006 54.000 -0.113 0.000 0.831 408 D CB -0.170 40.600 40.800 -0.049 0.000 0.974 408 D HN 0.129 nan 8.370 nan 0.000 0.469 409 K N 0.188 120.346 120.400 -0.403 0.000 2.026 409 K HA -0.129 4.192 4.320 0.000 0.000 0.208 409 K C 1.377 177.398 176.600 -0.966 0.000 1.048 409 K CA 1.232 57.097 56.287 -0.703 0.000 0.929 409 K CB -0.344 31.613 32.500 -0.904 0.000 0.713 409 K HN 0.236 nan 8.250 nan 0.000 0.439 410 Y N -0.314 119.775 120.300 -0.352 0.000 2.485 410 Y HA 0.197 4.748 4.550 0.000 0.000 0.260 410 Y C -0.401 175.384 175.900 -0.191 0.000 1.173 410 Y CA -0.235 57.705 58.100 -0.266 0.000 1.252 410 Y CB 0.156 38.545 38.460 -0.119 0.000 1.123 410 Y HN 0.128 nan 8.280 nan 0.000 0.524 411 H N -0.281 118.828 119.070 0.065 0.000 2.672 411 H HA -0.166 4.390 4.556 0.000 0.000 0.325 411 H C 0.166 175.536 175.328 0.070 0.000 1.158 411 H CA 0.740 56.813 56.048 0.041 0.000 1.134 411 H CB -1.728 28.045 29.762 0.018 0.000 1.553 411 H HN 0.482 nan 8.280 nan 0.000 0.419 412 L N 0.945 122.246 121.223 0.130 0.000 2.741 412 L HA 0.013 4.353 4.340 0.000 0.000 0.237 412 L C 2.085 178.998 176.870 0.072 0.000 1.178 412 L CA -0.045 54.869 54.840 0.124 0.000 0.973 412 L CB 0.152 42.277 42.059 0.110 0.000 1.255 412 L HN 0.264 nan 8.230 nan 0.000 0.498 413 E N 1.124 121.353 120.200 0.049 0.000 2.209 413 E HA -0.256 4.094 4.350 0.000 0.000 0.196 413 E C 1.175 177.741 176.600 -0.057 0.000 0.993 413 E CA 1.349 57.752 56.400 0.005 0.000 0.819 413 E CB -0.163 29.543 29.700 0.010 0.000 0.745 413 E HN 0.488 nan 8.360 nan 0.000 0.477 414 K N -0.218 120.112 120.400 -0.118 0.000 2.400 414 K HA 0.051 4.371 4.320 0.000 0.000 0.194 414 K C 0.243 176.500 176.600 -0.572 0.000 1.033 414 K CA 0.382 56.469 56.287 -0.333 0.000 1.021 414 K CB 0.272 32.523 32.500 -0.415 0.000 0.808 414 K HN 0.215 nan 8.250 nan 0.000 0.505 415 H N -0.412 118.662 119.070 0.005 0.000 2.439 415 H HA 0.166 4.722 4.556 0.000 0.000 0.228 415 H C -2.292 173.031 175.328 -0.009 0.000 1.423 415 H CA -1.946 54.100 56.048 -0.002 0.000 1.386 415 H CB 1.134 30.897 29.762 0.001 0.000 1.641 415 H HN -0.071 nan 8.280 nan 0.000 0.508 416 P HA -0.174 nan 4.420 nan 0.000 0.216 416 P C 1.210 178.515 177.300 0.007 0.000 1.154 416 P CA 1.308 64.420 63.100 0.021 0.000 0.865 416 P CB 0.533 32.233 31.700 0.001 0.000 0.789 417 D N -0.556 119.857 120.400 0.022 0.000 2.182 417 D HA -0.155 4.485 4.640 0.000 0.000 0.201 417 D C 1.712 177.996 176.300 -0.027 0.000 0.986 417 D CA 1.112 55.109 54.000 -0.005 0.000 0.847 417 D CB -0.439 40.372 40.800 0.018 0.000 0.942 417 D HN 0.293 nan 8.370 nan 0.000 0.467 418 K N 0.544 120.945 120.400 0.003 0.000 2.148 418 K HA -0.009 4.311 4.320 0.000 0.000 0.204 418 K C 2.121 178.691 176.600 -0.050 0.000 1.050 418 K CA 0.984 57.257 56.287 -0.023 0.000 0.942 418 K CB -0.020 32.477 32.500 -0.005 0.000 0.724 418 K HN 0.044 nan 8.250 nan 0.000 0.446 419 A N 1.588 124.386 122.820 -0.036 0.000 1.898 419 A HA -0.128 4.192 4.320 0.000 0.000 0.216 419 A C 2.105 179.606 177.584 -0.138 0.000 1.181 419 A CA 1.169 53.176 52.037 -0.049 0.000 0.620 419 A CB -0.505 18.485 19.000 -0.016 0.000 0.819 419 A HN 0.149 nan 8.150 nan 0.000 0.442 420 I N -0.365 120.083 120.570 -0.202 0.000 2.179 420 I HA -0.205 3.965 4.170 0.000 0.000 0.242 420 I C 2.403 178.182 176.117 -0.563 0.000 1.088 420 I CA 1.230 62.269 61.300 -0.436 0.000 1.357 420 I CB -0.379 37.386 38.000 -0.392 0.000 1.051 420 I HN 0.266 nan 8.210 nan 0.000 0.409 421 E N 0.734 120.760 120.200 -0.291 0.000 2.110 421 E HA -0.219 4.132 4.350 0.000 0.000 0.193 421 E C 2.189 178.712 176.600 -0.128 0.000 0.988 421 E CA 1.084 57.378 56.400 -0.175 0.000 0.804 421 E CB -0.464 29.196 29.700 -0.066 0.000 0.745 421 E HN 0.486 nan 8.360 nan 0.000 0.458 422 L N 0.502 121.667 121.223 -0.097 0.000 2.093 422 L HA -0.150 4.190 4.340 0.000 0.000 0.208 422 L C 2.400 179.259 176.870 -0.017 0.000 1.085 422 L CA 0.741 55.578 54.840 -0.006 0.000 0.755 422 L CB -0.147 41.857 42.059 -0.093 0.000 0.904 422 L HN 0.119 nan 8.230 nan 0.000 0.435 423 L N -0.912 120.247 121.223 -0.107 0.000 1.989 423 L HA -0.262 4.079 4.340 0.000 0.000 0.211 423 L C 2.331 179.204 176.870 0.006 0.000 1.071 423 L CA 1.974 56.770 54.840 -0.073 0.000 0.749 423 L CB -0.857 41.102 42.059 -0.167 0.000 0.890 423 L HN 0.213 nan 8.230 nan 0.000 0.431 424 Y N -0.286 119.913 120.300 -0.169 0.000 2.181 424 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 424 Y C 2.680 178.417 175.900 -0.273 0.000 1.146 424 Y CA 1.098 58.987 58.100 -0.351 0.000 1.164 424 Y CB -0.877 37.081 38.460 -0.837 0.000 0.982 424 Y HN 0.365 nan 8.280 nan 0.000 0.515 425 Q N -1.430 118.297 119.800 -0.121 0.000 2.302 425 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 425 Q C 1.082 176.758 176.000 -0.539 0.000 0.936 425 Q CA 1.089 56.694 55.803 -0.329 0.000 0.886 425 Q CB 0.077 28.538 28.738 -0.462 0.000 0.986 425 Q HN 0.655 nan 8.270 nan 0.000 0.487 426 H N -2.151 116.918 119.070 -0.002 0.000 3.233 426 H HA 0.316 4.872 4.556 0.000 0.000 0.263 426 H C 0.700 176.036 175.328 0.013 0.000 1.168 426 H CA 0.506 56.550 56.048 -0.007 0.000 1.159 426 H CB 0.942 30.669 29.762 -0.059 0.000 1.593 426 H HN 0.155 nan 8.280 nan 0.000 0.580 427 G N 1.733 110.595 108.800 0.103 0.000 3.936 427 G HA2 0.189 4.149 3.960 0.000 0.000 0.296 427 G HA3 0.189 4.149 3.960 0.000 0.000 0.296 427 G C 0.222 175.180 174.900 0.097 0.000 1.121 427 G CA 0.091 45.247 45.100 0.094 0.000 0.899 427 G HN 0.270 nan 8.290 nan 0.000 0.542 428 T N -3.366 111.246 114.554 0.096 0.000 2.864 428 T HA 0.671 5.021 4.350 0.000 0.000 0.299 428 T C -0.761 173.988 174.700 0.081 0.000 1.166 428 T CA -0.667 61.491 62.100 0.096 0.000 1.007 428 T CB 2.186 71.123 68.868 0.114 0.000 1.219 428 T HN -0.131 nan 8.240 nan 0.000 0.506 429 S N 1.159 116.900 115.700 0.068 0.000 2.498 429 S HA 0.363 4.834 4.470 0.000 0.000 0.324 429 S C 0.565 175.171 174.600 0.011 0.000 1.071 429 S CA -0.849 57.377 58.200 0.043 0.000 1.113 429 S CB 1.478 64.703 63.200 0.041 0.000 0.976 429 S HN 0.731 nan 8.310 nan 0.000 0.462 430 K N 2.316 122.717 120.400 0.002 0.000 2.025 430 K HA 0.039 4.359 4.320 0.000 0.000 0.207 430 K C 0.912 177.445 176.600 -0.112 0.000 1.049 430 K CA 0.816 57.080 56.287 -0.037 0.000 0.933 430 K CB -0.210 32.287 32.500 -0.006 0.000 0.714 430 K HN 0.640 nan 8.250 nan 0.000 0.438 431 N N 0.927 119.579 118.700 -0.080 0.000 2.735 431 N HA -0.231 4.509 4.740 0.000 0.000 0.248 431 N C -1.181 174.249 175.510 -0.133 0.000 1.083 431 N CA 0.944 53.932 53.050 -0.103 0.000 0.703 431 N CB -1.671 36.737 38.487 -0.131 0.000 1.005 431 N HN 0.405 nan 8.380 nan 0.000 0.550 432 N N -2.731 115.911 118.700 -0.097 0.000 2.713 432 N HA -0.227 4.513 4.740 0.000 0.000 0.251 432 N C -0.896 174.535 175.510 -0.130 0.000 1.117 432 N CA 1.266 54.264 53.050 -0.086 0.000 0.770 432 N CB -0.611 37.836 38.487 -0.066 0.000 1.137 432 N HN 0.536 nan 8.380 nan 0.000 0.566 433 K N 1.099 121.360 120.400 -0.232 0.000 2.218 433 K HA 0.351 4.672 4.320 0.000 0.000 0.276 433 K C -2.010 174.510 176.600 -0.134 0.000 1.022 433 K CA -1.430 54.636 56.287 -0.368 0.000 0.946 433 K CB 0.184 32.063 32.500 -1.034 0.000 1.000 433 K HN 0.005 nan 8.250 nan 0.000 0.468 434 P HA 0.045 nan 4.420 nan 0.000 0.268 434 P C 0.499 177.914 177.300 0.190 0.000 1.204 434 P CA -0.173 62.994 63.100 0.112 0.000 0.768 434 P CB 0.271 32.038 31.700 0.113 0.000 0.842 435 F N 2.848 122.819 119.950 0.034 0.000 2.171 435 F HA -0.233 4.295 4.527 0.001 0.000 0.300 435 F C 2.278 178.107 175.800 0.049 0.000 1.090 435 F CA 2.236 60.239 58.000 0.004 0.000 1.293 435 F CB -0.377 38.581 39.000 -0.071 0.000 1.013 435 F HN 0.319 nan 8.300 nan 0.000 0.486 436 S N -0.179 115.695 115.700 0.289 0.000 2.440 436 S HA -0.202 4.269 4.470 0.000 0.000 0.238 436 S C 1.951 176.680 174.600 0.214 0.000 1.010 436 S CA 1.274 59.627 58.200 0.255 0.000 0.972 436 S CB -0.480 62.862 63.200 0.236 0.000 0.774 436 S HN 0.524 nan 8.310 nan 0.000 0.501 437 R N -1.191 119.372 120.500 0.105 0.000 2.191 437 R HA 0.298 4.639 4.340 0.000 0.000 0.196 437 R C 1.019 177.156 176.300 -0.271 0.000 0.991 437 R CA 0.651 56.691 56.100 -0.100 0.000 1.075 437 R CB 0.031 30.150 30.300 -0.301 0.000 1.040 437 R HN 0.521 nan 8.270 nan 0.000 0.526 438 Y N -0.207 120.007 120.300 -0.144 0.000 2.481 438 Y HA 0.307 4.857 4.550 0.000 0.000 0.247 438 Y C 1.382 177.080 175.900 -0.338 0.000 1.151 438 Y CA 0.046 58.041 58.100 -0.176 0.000 1.238 438 Y CB 1.096 39.475 38.460 -0.135 0.000 1.179 438 Y HN 0.212 nan 8.280 nan 0.000 0.524 439 G N 0.999 109.489 108.800 -0.517 0.000 2.574 439 G HA2 -0.360 3.600 3.960 0.000 0.000 0.286 439 G HA3 -0.360 3.600 3.960 0.000 0.000 0.286 439 G C 0.602 174.763 174.900 -1.233 0.000 1.212 439 G CA 0.539 44.868 45.100 -1.284 0.000 0.979 439 G HN 0.492 nan 8.290 nan 0.000 0.557 440 H N 2.597 121.268 119.070 -0.665 0.000 2.563 440 H HA 0.317 4.874 4.556 0.000 0.000 0.272 440 H C 1.661 176.944 175.328 -0.075 0.000 1.005 440 H CA 1.868 57.799 56.048 -0.195 0.000 1.171 440 H CB -0.225 29.475 29.762 -0.104 0.000 1.351 440 H HN 1.732 nan 8.280 nan 0.000 0.602 441 G N 0.713 109.514 108.800 0.003 0.000 2.343 441 G HA2 -0.167 3.793 3.960 0.000 0.000 0.562 441 G HA3 -0.167 3.793 3.960 0.000 0.000 0.562 441 G C -1.051 173.910 174.900 0.103 0.000 1.269 441 G CA -0.717 44.415 45.100 0.053 0.000 1.011 441 G HN 0.235 nan 8.290 nan 0.000 0.498 442 E N -0.390 119.870 120.200 0.101 0.000 2.289 442 E HA 0.433 4.783 4.350 0.000 0.000 0.278 442 E C 0.510 177.170 176.600 0.099 0.000 1.032 442 E CA -0.800 55.670 56.400 0.117 0.000 0.854 442 E CB 0.899 30.669 29.700 0.116 0.000 1.046 442 E HN 0.706 nan 8.360 nan 0.000 0.409 443 L N 4.621 125.903 121.223 0.098 0.000 2.593 443 L HA -0.037 4.303 4.340 0.000 0.000 0.287 443 L C -0.569 176.352 176.870 0.086 0.000 1.243 443 L CA 1.213 56.107 54.840 0.090 0.000 0.890 443 L CB 0.442 42.547 42.059 0.077 0.000 1.134 443 L HN 0.512 nan 8.230 nan 0.000 0.502 444 D N 3.616 124.069 120.400 0.088 0.000 2.330 444 D HA 0.150 4.791 4.640 0.000 0.000 0.249 444 D C 0.658 177.016 176.300 0.097 0.000 1.306 444 D CA -0.351 53.709 54.000 0.100 0.000 0.956 444 D CB 0.996 41.863 40.800 0.112 0.000 1.261 444 D HN 0.316 nan 8.370 nan 0.000 0.544 445 V N 3.215 123.174 119.914 0.075 0.000 2.407 445 V HA -0.240 3.880 4.120 0.000 0.000 0.248 445 V C 2.032 178.155 176.094 0.048 0.000 1.055 445 V CA 1.527 63.849 62.300 0.037 0.000 1.049 445 V CB -0.856 30.955 31.823 -0.021 0.000 0.662 445 V HN 0.617 nan 8.190 nan 0.000 0.455 446 Y N 1.313 121.599 120.300 -0.022 0.000 2.128 446 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 446 Y C 2.537 178.447 175.900 0.017 0.000 1.154 446 Y CA 1.985 60.076 58.100 -0.015 0.000 1.149 446 Y CB -0.194 38.264 38.460 -0.003 0.000 0.976 446 Y HN 0.140 nan 8.280 nan 0.000 0.505 447 K N -0.137 120.321 120.400 0.098 0.000 2.057 447 K HA -0.163 4.157 4.320 0.000 0.000 0.207 447 K C 2.344 178.938 176.600 -0.010 0.000 1.049 447 K CA 1.118 57.424 56.287 0.030 0.000 0.931 447 K CB -0.413 32.160 32.500 0.122 0.000 0.714 447 K HN 0.425 nan 8.250 nan 0.000 0.440 448 A N 1.280 124.119 122.820 0.031 0.000 1.933 448 A HA -0.114 4.206 4.320 0.000 0.000 0.218 448 A C 1.952 179.590 177.584 0.089 0.000 1.175 448 A CA 1.251 53.328 52.037 0.067 0.000 0.628 448 A CB -0.496 18.548 19.000 0.072 0.000 0.814 448 A HN 0.186 nan 8.150 nan 0.000 0.444 449 L N -0.469 120.736 121.223 -0.031 0.000 2.599 449 L HA 0.056 4.396 4.340 0.000 0.000 0.230 449 L C 0.872 177.671 176.870 -0.117 0.000 1.141 449 L CA 0.245 55.037 54.840 -0.080 0.000 0.877 449 L CB -0.199 41.767 42.059 -0.155 0.000 1.009 449 L HN 0.363 nan 8.230 nan 0.000 0.447 450 N N -1.022 117.580 118.700 -0.163 0.000 2.282 450 N HA 0.081 4.822 4.740 0.000 0.000 0.240 450 N C 1.436 176.899 175.510 -0.079 0.000 1.182 450 N CA 0.118 53.057 53.050 -0.186 0.000 0.874 450 N CB 1.317 39.548 38.487 -0.427 0.000 1.126 450 N HN 0.029 nan 8.380 nan 0.000 0.516 451 V N 0.890 120.796 119.914 -0.014 0.000 2.469 451 V HA -0.185 3.936 4.120 0.000 0.000 0.251 451 V C 2.256 178.302 176.094 -0.080 0.000 1.064 451 V CA 2.079 64.307 62.300 -0.120 0.000 1.066 451 V CB -0.375 31.250 31.823 -0.330 0.000 0.667 451 V HN 0.327 nan 8.190 nan 0.000 0.461 452 A N -0.654 122.183 122.820 0.028 0.000 2.195 452 A HA 0.071 4.391 4.320 0.000 0.000 0.210 452 A C 1.150 178.734 177.584 -0.000 0.000 1.165 452 A CA 0.111 52.162 52.037 0.024 0.000 0.806 452 A CB -0.300 18.755 19.000 0.092 0.000 0.847 452 A HN 0.521 nan 8.150 nan 0.000 0.482 453 N N 2.481 121.171 118.700 -0.016 0.000 3.103 453 N HA 0.063 4.803 4.740 0.000 0.000 0.305 453 N C -0.741 174.762 175.510 -0.012 0.000 1.232 453 N CA 0.401 53.439 53.050 -0.020 0.000 1.190 453 N CB 0.234 38.696 38.487 -0.041 0.000 1.461 453 N HN 0.401 nan 8.380 nan 0.000 0.538 454 Q N 1.294 121.090 119.800 -0.007 0.000 2.340 454 Q HA 0.281 4.622 4.340 0.000 0.000 0.259 454 Q C 0.151 176.154 176.000 0.004 0.000 0.964 454 Q CA -0.249 55.552 55.803 -0.003 0.000 0.900 454 Q CB 1.838 30.571 28.738 -0.009 0.000 1.228 454 Q HN 0.438 nan 8.270 nan 0.000 0.449 455 K N -0.703 119.703 120.400 0.010 0.000 2.435 455 K HA 0.843 5.163 4.320 0.000 0.000 0.251 455 K C -0.879 175.729 176.600 0.014 0.000 0.954 455 K CA -1.022 55.273 56.287 0.012 0.000 0.820 455 K CB 1.633 34.143 32.500 0.016 0.000 1.292 455 K HN 0.363 nan 8.250 nan 0.000 0.436 456 A N 1.282 124.109 122.820 0.012 0.000 2.425 456 A HA 0.480 4.801 4.320 0.000 0.000 0.249 456 A C -0.137 177.456 177.584 0.014 0.000 1.084 456 A CA -0.097 51.947 52.037 0.012 0.000 0.781 456 A CB -0.072 18.934 19.000 0.010 0.000 1.019 456 A HN 0.848 nan 8.150 nan 0.000 0.490 457 S N 0.000 115.709 115.700 0.015 0.000 2.498 457 S HA 0.000 4.470 4.470 0.000 0.000 0.327 457 S CA 0.000 58.209 58.200 0.016 0.000 1.107 457 S CB 0.000 63.212 63.200 0.019 0.000 0.593 457 S HN 0.000 nan 8.310 nan 0.000 0.517