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 2x0e_1_B DATA FIRST_RESID 26 DATA SEQUENCE FIETSIPEIT PFNARTSSIK GKRLNLLVPS INQEHMFGGI STALKLFEQF DATA SEQUENCE DNAAFAKRII LTDATPNPKD LQSFKSFKYV MPEEDKDFAL QIVPFNDRYN DATA SEQUENCE RTIPVAKHDI FIATAWWTAY AAQRIVSWQS DTYGIPPNKI LYIIQDFEPG DATA SEQUENCE FYQWSSQYVL AESTYKYRGP QIAVFNSELL KQYFNNKGYN FTDEYFFQPK DATA SEQUENCE INTTLKNYIN DKRQKEKIIL VYGRPSVKRN AFTLIVEALK IFVQKYDRSN DATA SEQUENCE EWKIISVGEK HKDIALGKGI HLNSLGKLTL EDYADLLKRS SIGISLMISP DATA SEQUENCE HPSYPPLEMA HFGLRVITNK YENKDLSNWH SNIVSLEQLN PENIAETLVE DATA SEQUENCE LCMSFNXXXX XXXESSNMMF YINXXXEFSF IKEIEEKL 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 26 F HA 0.000 nan 4.527 nan 0.000 0.279 26 F C 0.000 175.795 175.800 -0.009 0.000 0.967 26 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 26 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 27 I N 2.318 122.422 120.570 -0.776 0.000 2.466 27 I HA 0.548 4.709 4.170 -0.015 0.000 0.289 27 I C -0.662 175.005 176.117 -0.750 0.000 1.026 27 I CA -1.021 59.971 61.300 -0.512 0.000 1.078 27 I CB 1.816 39.644 38.000 -0.286 0.000 1.249 27 I HN 0.594 nan 8.210 nan 0.000 0.429 28 E N 3.833 123.836 120.200 -0.328 0.000 2.606 28 E HA 0.052 4.393 4.350 -0.015 0.000 0.248 28 E C 0.247 176.732 176.600 -0.192 0.000 1.005 28 E CA 0.620 56.920 56.400 -0.167 0.000 0.946 28 E CB 0.825 30.526 29.700 0.002 0.000 0.928 28 E HN 0.742 nan 8.360 nan 0.000 0.494 29 T N 1.902 116.341 114.554 -0.192 0.000 3.021 29 T HA 0.039 4.380 4.350 -0.015 0.000 0.245 29 T C 0.542 175.198 174.700 -0.073 0.000 1.028 29 T CA 0.709 62.724 62.100 -0.141 0.000 1.139 29 T CB 0.050 68.828 68.868 -0.150 0.000 0.884 29 T HN 0.578 nan 8.240 nan 0.000 0.457 30 S N 0.428 116.098 115.700 -0.049 0.000 2.719 30 S HA 0.650 5.112 4.470 -0.015 0.000 0.285 30 S C -0.457 174.123 174.600 -0.034 0.000 1.137 30 S CA -0.845 57.333 58.200 -0.037 0.000 1.012 30 S CB 0.631 63.807 63.200 -0.039 0.000 1.134 30 S HN 0.262 nan 8.310 nan 0.000 0.544 31 I N 1.490 122.036 120.570 -0.040 0.000 2.437 31 I HA 0.316 4.477 4.170 -0.015 0.000 0.279 31 I C -2.111 173.958 176.117 -0.080 0.000 1.028 31 I CA -2.262 59.008 61.300 -0.051 0.000 1.142 31 I CB 2.057 40.027 38.000 -0.049 0.000 1.266 31 I HN 0.465 nan 8.210 nan 0.000 0.461 32 P HA -0.156 nan 4.420 nan 0.000 0.216 32 P C 1.058 178.229 177.300 -0.215 0.000 1.150 32 P CA 1.288 64.307 63.100 -0.136 0.000 0.837 32 P CB 0.322 31.943 31.700 -0.133 0.000 0.786 33 E N -0.391 119.638 120.200 -0.285 0.000 2.267 33 E HA -0.141 4.200 4.350 -0.015 0.000 0.197 33 E C 1.510 177.907 176.600 -0.339 0.000 0.998 33 E CA 0.921 57.022 56.400 -0.499 0.000 0.830 33 E CB -0.748 28.642 29.700 -0.516 0.000 0.751 33 E HN 0.475 nan 8.360 nan 0.000 0.491 34 I N -2.855 117.587 120.570 -0.214 0.000 3.762 34 I HA 0.269 4.430 4.170 -0.015 0.000 0.333 34 I C -0.269 175.858 176.117 0.017 0.000 1.566 34 I CA -0.541 60.683 61.300 -0.127 0.000 1.129 34 I CB 0.415 38.219 38.000 -0.327 0.000 1.218 34 I HN -0.319 nan 8.210 nan 0.000 0.456 35 T N 4.449 118.989 114.554 -0.024 0.000 2.891 35 T HA 0.072 4.413 4.350 -0.015 0.000 0.296 35 T C -2.094 172.645 174.700 0.063 0.000 1.025 35 T CA 0.007 62.100 62.100 -0.012 0.000 1.149 35 T CB -0.183 68.641 68.868 -0.075 0.000 1.007 35 T HN 0.260 nan 8.240 nan 0.000 0.528 36 P HA 0.065 nan 4.420 nan 0.000 0.265 36 P C -0.653 176.700 177.300 0.089 0.000 1.187 36 P CA 0.031 63.192 63.100 0.101 0.000 0.766 36 P CB 0.225 31.967 31.700 0.070 0.000 0.820 37 F N 3.189 123.135 119.950 -0.007 0.000 2.319 37 F HA 0.235 4.753 4.527 -0.015 0.000 0.356 37 F C 0.330 176.133 175.800 0.006 0.000 1.100 37 F CA -0.639 57.377 58.000 0.027 0.000 1.220 37 F CB 0.033 39.035 39.000 0.004 0.000 1.506 37 F HN 0.129 nan 8.300 nan 0.000 0.512 38 N N 3.287 122.015 118.700 0.047 0.000 2.470 38 N HA 0.400 5.131 4.740 -0.015 0.000 0.268 38 N C -0.128 175.293 175.510 -0.149 0.000 1.136 38 N CA 0.046 53.062 53.050 -0.057 0.000 0.961 38 N CB 1.449 39.912 38.487 -0.039 0.000 1.067 38 N HN 0.489 nan 8.380 nan 0.000 0.468 39 A N 2.574 125.105 122.820 -0.483 0.000 2.313 39 A HA 0.875 5.186 4.320 -0.015 0.000 0.323 39 A C 0.126 177.340 177.584 -0.616 0.000 1.133 39 A CA -0.664 50.970 52.037 -0.672 0.000 0.847 39 A CB 1.322 19.649 19.000 -1.121 0.000 1.308 39 A HN 0.819 nan 8.150 nan 0.000 0.475 40 R N -1.001 119.323 120.500 -0.293 0.000 2.734 40 R HA 0.623 4.954 4.340 -0.015 0.000 0.271 40 R C -1.042 175.472 176.300 0.356 0.000 1.021 40 R CA -0.577 55.590 56.100 0.111 0.000 0.893 40 R CB 0.436 30.764 30.300 0.047 0.000 1.244 40 R HN 0.473 nan 8.270 nan 0.000 0.464 41 T N 0.932 115.710 114.554 0.373 0.000 2.903 41 T HA 0.210 4.551 4.350 -0.015 0.000 0.314 41 T C -0.039 174.811 174.700 0.250 0.000 1.078 41 T CA 0.036 62.333 62.100 0.329 0.000 1.114 41 T CB 0.829 69.773 68.868 0.126 0.000 0.987 41 T HN 0.514 nan 8.240 nan 0.000 0.548 42 S N -0.075 115.798 115.700 0.288 0.000 2.569 42 S HA 0.431 4.892 4.470 -0.015 0.000 0.280 42 S C 0.882 175.572 174.600 0.150 0.000 1.111 42 S CA -0.830 57.470 58.200 0.166 0.000 0.887 42 S CB 1.771 65.050 63.200 0.132 0.000 1.095 42 S HN 0.523 nan 8.310 nan 0.000 0.476 43 S N 1.995 117.746 115.700 0.084 0.000 2.528 43 S HA 0.224 4.685 4.470 -0.015 0.000 0.219 43 S C 0.598 175.226 174.600 0.047 0.000 0.985 43 S CA -0.185 58.055 58.200 0.066 0.000 0.914 43 S CB -0.264 62.956 63.200 0.035 0.000 0.776 43 S HN 0.659 nan 8.310 nan 0.000 0.526 44 I N 3.142 123.734 120.570 0.035 0.000 2.919 44 I HA -0.045 4.117 4.170 -0.015 0.000 0.299 44 I C 1.126 177.263 176.117 0.034 0.000 1.221 44 I CA 0.776 62.088 61.300 0.019 0.000 1.424 44 I CB -0.232 37.776 38.000 0.012 0.000 1.358 44 I HN 0.198 nan 8.210 nan 0.000 0.551 45 K N 4.193 124.609 120.400 0.027 0.000 2.308 45 K HA 0.126 4.437 4.320 -0.015 0.000 0.197 45 K C 1.277 177.889 176.600 0.020 0.000 1.049 45 K CA 0.295 56.610 56.287 0.047 0.000 0.991 45 K CB 0.200 32.712 32.500 0.019 0.000 0.836 45 K HN 0.784 nan 8.250 nan 0.000 0.500 46 G N 1.563 110.352 108.800 -0.019 0.000 2.651 46 G HA2 0.091 4.042 3.960 -0.015 0.000 0.260 46 G HA3 0.091 4.042 3.960 -0.015 0.000 0.260 46 G C -0.598 174.284 174.900 -0.030 0.000 1.216 46 G CA -0.463 44.598 45.100 -0.064 0.000 0.913 46 G HN 0.035 nan 8.290 nan 0.000 0.535 47 K N -0.520 119.849 120.400 -0.052 0.000 2.202 47 K HA 0.433 4.744 4.320 -0.015 0.000 0.264 47 K C 0.070 176.729 176.600 0.099 0.000 1.010 47 K CA -0.092 56.228 56.287 0.055 0.000 0.940 47 K CB 1.048 33.605 32.500 0.094 0.000 0.983 47 K HN 0.494 nan 8.250 nan 0.000 0.475 48 R N 2.860 123.419 120.500 0.098 0.000 2.508 48 R HA 0.205 4.536 4.340 -0.015 0.000 0.283 48 R C -1.429 174.841 176.300 -0.050 0.000 1.120 48 R CA -0.456 55.675 56.100 0.052 0.000 0.958 48 R CB 0.733 31.034 30.300 0.002 0.000 1.215 48 R HN 0.513 nan 8.270 nan 0.000 0.427 49 L N 4.296 125.495 121.223 -0.041 0.000 2.319 49 L HA 0.340 4.671 4.340 -0.015 0.000 0.280 49 L C -0.108 176.745 176.870 -0.028 0.000 1.099 49 L CA -0.311 54.449 54.840 -0.134 0.000 0.828 49 L CB 0.883 42.810 42.059 -0.220 0.000 1.150 49 L HN 0.584 nan 8.230 nan 0.000 0.442 50 N N 4.381 122.954 118.700 -0.213 0.000 2.479 50 N HA 0.290 5.021 4.740 -0.015 0.000 0.261 50 N C -1.133 174.224 175.510 -0.256 0.000 0.979 50 N CA -0.644 52.274 53.050 -0.221 0.000 0.930 50 N CB 2.776 41.023 38.487 -0.401 0.000 1.172 50 N HN 0.291 nan 8.380 nan 0.000 0.499 51 L N 3.632 124.576 121.223 -0.466 0.000 2.261 51 L HA 0.397 4.728 4.340 -0.015 0.000 0.289 51 L C -0.799 175.882 176.870 -0.315 0.000 1.059 51 L CA -0.321 54.150 54.840 -0.615 0.000 0.816 51 L CB 0.426 41.705 42.059 -1.301 0.000 1.191 51 L HN 0.385 nan 8.230 nan 0.000 0.431 52 L N 6.961 128.062 121.223 -0.204 0.000 2.268 52 L HA 0.506 4.837 4.340 -0.015 0.000 0.289 52 L C -0.402 176.368 176.870 -0.168 0.000 1.064 52 L CA -0.580 54.175 54.840 -0.140 0.000 0.824 52 L CB 0.907 42.864 42.059 -0.170 0.000 1.202 52 L HN 0.512 nan 8.230 nan 0.000 0.433 53 V N 1.225 121.061 119.914 -0.130 0.000 2.823 53 V HA 0.520 4.631 4.120 -0.015 0.000 0.312 53 V C -2.375 173.694 176.094 -0.042 0.000 1.072 53 V CA -1.796 60.435 62.300 -0.114 0.000 0.937 53 V CB 1.936 33.680 31.823 -0.133 0.000 1.013 53 V HN 0.288 nan 8.190 nan 0.000 0.430 54 P HA 0.030 nan 4.420 nan 0.000 0.217 54 P C 0.482 177.777 177.300 -0.009 0.000 1.150 54 P CA 1.459 64.625 63.100 0.110 0.000 0.832 54 P CB 0.279 32.137 31.700 0.263 0.000 0.787 55 S N -1.906 113.745 115.700 -0.081 0.000 2.552 55 S HA 0.458 4.919 4.470 -0.015 0.000 0.272 55 S C -0.415 174.110 174.600 -0.124 0.000 1.150 55 S CA -0.724 57.391 58.200 -0.141 0.000 0.849 55 S CB 0.354 63.373 63.200 -0.302 0.000 1.113 55 S HN 0.007 nan 8.310 nan 0.000 0.458 56 I N 0.147 120.664 120.570 -0.088 0.000 3.947 56 I HA 0.524 4.685 4.170 -0.015 0.000 0.327 56 I C -0.409 175.745 176.117 0.062 0.000 1.519 56 I CA -0.719 60.565 61.300 -0.027 0.000 1.122 56 I CB -0.035 37.877 38.000 -0.145 0.000 1.146 56 I HN 0.204 nan 8.210 nan 0.000 0.442 57 N N 2.565 121.304 118.700 0.065 0.000 2.513 57 N HA 0.084 4.815 4.740 -0.015 0.000 0.268 57 N C 0.973 176.515 175.510 0.053 0.000 1.180 57 N CA -0.082 53.031 53.050 0.106 0.000 0.948 57 N CB 0.798 39.437 38.487 0.254 0.000 1.083 57 N HN 0.272 nan 8.380 nan 0.000 0.455 58 Q N 1.377 121.187 119.800 0.017 0.000 2.234 58 Q HA -0.198 4.133 4.340 -0.015 0.000 0.206 58 Q C 1.266 177.237 176.000 -0.049 0.000 0.980 58 Q CA 1.263 57.054 55.803 -0.020 0.000 0.869 58 Q CB 0.035 28.758 28.738 -0.025 0.000 0.912 58 Q HN 0.777 nan 8.270 nan 0.000 0.436 59 E N -0.588 119.565 120.200 -0.079 0.000 2.047 59 E HA -0.196 4.145 4.350 -0.015 0.000 0.191 59 E C 1.065 177.539 176.600 -0.210 0.000 0.987 59 E CA 1.294 57.590 56.400 -0.174 0.000 0.799 59 E CB -0.502 29.030 29.700 -0.279 0.000 0.752 59 E HN 0.524 nan 8.360 nan 0.000 0.449 60 H N -0.314 118.719 119.070 -0.062 0.000 2.539 60 H HA 0.175 4.722 4.556 -0.015 0.000 0.267 60 H C 0.311 175.346 175.328 -0.488 0.000 0.982 60 H CA 0.134 56.096 56.048 -0.143 0.000 1.146 60 H CB 0.154 29.834 29.762 -0.136 0.000 1.382 60 H HN 0.096 nan 8.280 nan 0.000 0.577 61 M N 2.678 122.161 119.600 -0.195 0.000 3.445 61 M HA 0.121 4.592 4.480 -0.015 0.000 0.224 61 M C -1.002 175.201 176.300 -0.161 0.000 1.551 61 M CA -0.610 54.549 55.300 -0.236 0.000 1.671 61 M CB -1.417 31.130 32.600 -0.088 0.000 1.159 61 M HN 0.071 nan 8.290 nan 0.000 0.547 62 F N -0.877 119.112 119.950 0.066 0.000 2.364 62 F HA 0.726 5.244 4.527 -0.015 0.000 0.316 62 F C 1.436 177.266 175.800 0.050 0.000 1.133 62 F CA -1.008 57.022 58.000 0.049 0.000 1.051 62 F CB -0.763 38.268 39.000 0.052 0.000 1.342 62 F HN 0.214 nan 8.300 nan 0.000 0.507 63 G N -0.227 108.779 108.800 0.344 0.000 2.450 63 G HA2 -0.057 3.894 3.960 -0.015 0.000 0.220 63 G HA3 -0.057 3.894 3.960 -0.015 0.000 0.220 63 G C 1.520 176.567 174.900 0.245 0.000 1.130 63 G CA 0.704 45.927 45.100 0.205 0.000 0.760 63 G HN 0.993 nan 8.290 nan 0.000 0.557 64 G N 1.188 110.214 108.800 0.377 0.000 2.433 64 G HA2 -0.173 3.778 3.960 -0.015 0.000 0.216 64 G HA3 -0.173 3.778 3.960 -0.015 0.000 0.216 64 G C 1.752 176.793 174.900 0.235 0.000 1.186 64 G CA 0.895 46.189 45.100 0.324 0.000 0.779 64 G HN 0.442 nan 8.290 nan 0.000 0.543 65 I N 1.732 122.419 120.570 0.195 0.000 2.315 65 I HA -0.147 4.014 4.170 -0.015 0.000 0.248 65 I C 3.131 179.268 176.117 0.032 0.000 1.117 65 I CA 1.379 62.702 61.300 0.038 0.000 1.404 65 I CB -0.216 37.707 38.000 -0.128 0.000 1.071 65 I HN 0.351 nan 8.210 nan 0.000 0.419 66 S N -0.170 115.556 115.700 0.044 0.000 2.383 66 S HA -0.144 4.317 4.470 -0.015 0.000 0.227 66 S C 1.986 176.622 174.600 0.060 0.000 1.026 66 S CA 1.600 59.826 58.200 0.044 0.000 0.981 66 S CB -0.753 62.469 63.200 0.036 0.000 0.818 66 S HN 0.331 nan 8.310 nan 0.000 0.472 67 T N 2.510 117.119 114.554 0.092 0.000 2.777 67 T HA 0.143 4.484 4.350 -0.015 0.000 0.266 67 T C 2.235 176.936 174.700 0.002 0.000 1.040 67 T CA 1.309 63.465 62.100 0.093 0.000 1.141 67 T CB -0.841 68.144 68.868 0.194 0.000 0.868 67 T HN 0.626 nan 8.240 nan 0.000 0.444 68 A N 1.433 124.275 122.820 0.038 0.000 1.865 68 A HA -0.058 4.253 4.320 -0.015 0.000 0.217 68 A C 2.293 179.884 177.584 0.012 0.000 1.191 68 A CA 1.420 53.462 52.037 0.009 0.000 0.623 68 A CB -1.006 18.005 19.000 0.019 0.000 0.826 68 A HN 0.477 nan 8.150 nan 0.000 0.444 69 L N -0.629 120.621 121.223 0.044 0.000 2.042 69 L HA -0.242 4.089 4.340 -0.015 0.000 0.210 69 L C 2.676 179.598 176.870 0.086 0.000 1.076 69 L CA 2.027 56.940 54.840 0.122 0.000 0.749 69 L CB -0.459 41.684 42.059 0.140 0.000 0.893 69 L HN 0.486 nan 8.230 nan 0.000 0.432 70 K N 0.629 121.023 120.400 -0.011 0.000 2.009 70 K HA -0.238 4.073 4.320 -0.015 0.000 0.210 70 K C 2.237 178.634 176.600 -0.338 0.000 1.049 70 K CA 1.612 57.845 56.287 -0.090 0.000 0.929 70 K CB -0.190 32.301 32.500 -0.014 0.000 0.714 70 K HN 0.223 nan 8.250 nan 0.000 0.440 71 L N 0.359 121.240 121.223 -0.569 0.000 2.017 71 L HA -0.174 4.157 4.340 -0.015 0.000 0.208 71 L C 2.334 178.990 176.870 -0.358 0.000 1.073 71 L CA 1.280 55.559 54.840 -0.935 0.000 0.745 71 L CB -0.377 41.220 42.059 -0.769 0.000 0.894 71 L HN 0.197 nan 8.230 nan 0.000 0.432 72 F N 1.030 120.886 119.950 -0.156 0.000 2.202 72 F HA -0.257 4.262 4.527 -0.014 0.000 0.301 72 F C 2.438 178.310 175.800 0.120 0.000 1.082 72 F CA 1.979 60.051 58.000 0.121 0.000 1.313 72 F CB -0.310 38.737 39.000 0.077 0.000 1.024 72 F HN 0.249 nan 8.300 nan 0.000 0.495 73 E N -0.575 119.603 120.200 -0.036 0.000 2.268 73 E HA -0.196 4.145 4.350 -0.015 0.000 0.195 73 E C 1.891 178.386 176.600 -0.175 0.000 0.995 73 E CA 0.730 57.072 56.400 -0.096 0.000 0.836 73 E CB -0.001 29.683 29.700 -0.027 0.000 0.763 73 E HN 0.462 nan 8.360 nan 0.000 0.491 74 Q N -0.462 119.155 119.800 -0.304 0.000 2.369 74 Q HA -0.052 4.279 4.340 -0.015 0.000 0.206 74 Q C -0.022 175.748 176.000 -0.384 0.000 0.963 74 Q CA 0.532 56.105 55.803 -0.382 0.000 0.894 74 Q CB -0.031 28.361 28.738 -0.576 0.000 0.965 74 Q HN 0.238 nan 8.270 nan 0.000 0.475 75 F N 2.283 122.095 119.950 -0.230 0.000 2.504 75 F HA -0.004 4.513 4.527 -0.015 0.000 0.369 75 F C 1.001 176.757 175.800 -0.074 0.000 1.082 75 F CA -0.785 57.111 58.000 -0.173 0.000 1.216 75 F CB 0.392 39.216 39.000 -0.293 0.000 1.108 75 F HN -0.136 nan 8.300 nan 0.000 0.554 76 D N 3.693 124.219 120.400 0.209 0.000 2.518 76 D HA -0.184 4.447 4.640 -0.015 0.000 0.270 76 D C 1.177 177.575 176.300 0.162 0.000 1.338 76 D CA 0.403 54.491 54.000 0.147 0.000 0.983 76 D CB -0.009 40.874 40.800 0.139 0.000 1.126 76 D HN 0.424 nan 8.370 nan 0.000 0.543 77 N N 3.111 121.843 118.700 0.055 0.000 2.519 77 N HA -0.121 4.611 4.740 -0.015 0.000 0.186 77 N C 1.139 176.650 175.510 0.002 0.000 1.062 77 N CA 1.016 54.076 53.050 0.017 0.000 0.910 77 N CB 0.097 38.557 38.487 -0.043 0.000 0.958 77 N HN 0.459 nan 8.380 nan 0.000 0.445 78 A N -0.963 121.851 122.820 -0.011 0.000 2.147 78 A HA 0.441 4.752 4.320 -0.015 0.000 0.211 78 A C 1.941 179.462 177.584 -0.107 0.000 1.160 78 A CA 0.791 52.798 52.037 -0.050 0.000 0.781 78 A CB -0.047 18.924 19.000 -0.048 0.000 0.842 78 A HN 0.273 nan 8.150 nan 0.000 0.475 79 A N -1.401 121.329 122.820 -0.149 0.000 2.197 79 A HA 0.604 4.915 4.320 -0.015 0.000 0.210 79 A C 0.080 177.206 177.584 -0.763 0.000 1.180 79 A CA 0.215 51.986 52.037 -0.443 0.000 0.846 79 A CB 0.083 18.773 19.000 -0.517 0.000 0.884 79 A HN 0.321 nan 8.150 nan 0.000 0.487 80 F N -1.197 118.726 119.950 -0.045 0.000 2.578 80 F HA 0.647 5.166 4.527 -0.014 0.000 0.311 80 F C 0.343 176.108 175.800 -0.059 0.000 1.094 80 F CA -1.060 56.904 58.000 -0.060 0.000 0.923 80 F CB 1.623 40.572 39.000 -0.084 0.000 1.230 80 F HN 0.054 nan 8.300 nan 0.000 0.450 81 A N 2.641 125.541 122.820 0.133 0.000 2.371 81 A HA 0.689 5.000 4.320 -0.015 0.000 0.257 81 A C -0.511 177.140 177.584 0.112 0.000 1.089 81 A CA -0.543 51.545 52.037 0.084 0.000 0.794 81 A CB 0.461 19.497 19.000 0.060 0.000 1.029 81 A HN 0.763 nan 8.150 nan 0.000 0.488 82 K N 0.818 121.292 120.400 0.123 0.000 2.345 82 K HA 0.523 4.835 4.320 -0.015 0.000 0.255 82 K C -0.653 176.148 176.600 0.335 0.000 0.934 82 K CA -0.500 55.941 56.287 0.257 0.000 0.801 82 K CB 2.451 35.072 32.500 0.202 0.000 1.137 82 K HN 0.723 nan 8.250 nan 0.000 0.424 83 R N 4.098 124.790 120.500 0.318 0.000 2.502 83 R HA 0.397 4.728 4.340 -0.015 0.000 0.300 83 R C -1.156 175.204 176.300 0.100 0.000 0.984 83 R CA -0.498 55.730 56.100 0.213 0.000 0.882 83 R CB 0.912 31.269 30.300 0.094 0.000 1.180 83 R HN 0.605 nan 8.270 nan 0.000 0.444 84 I N 6.160 126.755 120.570 0.042 0.000 2.331 84 I HA 0.306 4.467 4.170 -0.015 0.000 0.292 84 I C -0.075 175.985 176.117 -0.095 0.000 0.998 84 I CA -0.641 60.565 61.300 -0.157 0.000 1.267 84 I CB 1.521 39.322 38.000 -0.332 0.000 1.386 84 I HN 0.493 nan 8.210 nan 0.000 0.476 85 I N 7.254 127.781 120.570 -0.071 0.000 2.382 85 I HA 0.302 4.463 4.170 -0.015 0.000 0.285 85 I C -0.362 175.786 176.117 0.051 0.000 1.007 85 I CA -0.580 60.740 61.300 0.033 0.000 1.142 85 I CB 1.145 39.227 38.000 0.136 0.000 1.289 85 I HN 0.321 nan 8.210 nan 0.000 0.453 86 L N 5.939 127.198 121.223 0.059 0.000 2.360 86 L HA 0.270 4.601 4.340 -0.015 0.000 0.276 86 L C 1.295 178.252 176.870 0.146 0.000 1.121 86 L CA -0.143 54.731 54.840 0.057 0.000 0.845 86 L CB 0.721 42.801 42.059 0.036 0.000 1.143 86 L HN 0.697 nan 8.230 nan 0.000 0.452 87 T N -3.373 111.275 114.554 0.156 0.000 2.990 87 T HA 0.133 4.474 4.350 -0.015 0.000 0.250 87 T C 0.602 175.386 174.700 0.141 0.000 1.041 87 T CA 0.131 62.376 62.100 0.241 0.000 1.010 87 T CB 0.286 69.368 68.868 0.356 0.000 1.003 87 T HN 0.562 nan 8.240 nan 0.000 0.499 88 D N 1.241 121.694 120.400 0.087 0.000 2.403 88 D HA 0.526 5.157 4.640 -0.015 0.000 0.280 88 D C 0.343 176.611 176.300 -0.053 0.000 1.091 88 D CA 0.185 54.196 54.000 0.018 0.000 0.884 88 D CB 0.864 41.703 40.800 0.064 0.000 1.427 88 D HN 0.547 nan 8.370 nan 0.000 0.504 89 A N 0.561 123.339 122.820 -0.071 0.000 2.455 89 A HA 0.606 4.917 4.320 -0.015 0.000 0.300 89 A C -0.290 177.277 177.584 -0.029 0.000 1.040 89 A CA -0.723 51.257 52.037 -0.096 0.000 0.697 89 A CB 0.964 19.795 19.000 -0.281 0.000 1.265 89 A HN -0.000 nan 8.150 nan 0.000 0.407 90 T N 0.830 115.392 114.554 0.012 0.000 2.889 90 T HA 0.653 4.994 4.350 -0.015 0.000 0.291 90 T C -2.635 172.083 174.700 0.030 0.000 0.995 90 T CA -1.601 60.533 62.100 0.057 0.000 1.092 90 T CB 0.738 69.657 68.868 0.084 0.000 0.954 90 T HN 0.330 nan 8.240 nan 0.000 0.506 91 P HA 0.227 nan 4.420 nan 0.000 0.275 91 P C -0.239 177.015 177.300 -0.077 0.000 1.227 91 P CA -0.639 62.419 63.100 -0.069 0.000 0.781 91 P CB 0.470 32.051 31.700 -0.200 0.000 0.906 92 N N 3.397 122.072 118.700 -0.041 0.000 2.514 92 N HA 0.093 4.824 4.740 -0.015 0.000 0.277 92 N C -1.613 173.856 175.510 -0.068 0.000 1.126 92 N CA -1.815 51.211 53.050 -0.040 0.000 0.978 92 N CB 0.799 39.279 38.487 -0.013 0.000 1.106 92 N HN 0.114 nan 8.380 nan 0.000 0.461 93 P HA -0.198 nan 4.420 nan 0.000 0.218 93 P C 0.910 178.181 177.300 -0.049 0.000 1.147 93 P CA 1.410 64.464 63.100 -0.077 0.000 0.827 93 P CB 0.310 31.982 31.700 -0.047 0.000 0.778 94 K N -0.481 119.900 120.400 -0.032 0.000 2.057 94 K HA -0.106 4.205 4.320 -0.015 0.000 0.206 94 K C 1.598 178.191 176.600 -0.013 0.000 1.050 94 K CA 1.274 57.548 56.287 -0.022 0.000 0.935 94 K CB -1.134 31.354 32.500 -0.019 0.000 0.715 94 K HN 0.250 nan 8.250 nan 0.000 0.439 95 D N 1.247 121.644 120.400 -0.005 0.000 2.149 95 D HA -0.139 4.492 4.640 -0.015 0.000 0.198 95 D C 1.963 178.323 176.300 0.099 0.000 0.990 95 D CA 0.783 54.804 54.000 0.036 0.000 0.839 95 D CB -0.147 40.676 40.800 0.040 0.000 0.948 95 D HN 0.144 nan 8.370 nan 0.000 0.460 96 L N 0.681 121.927 121.223 0.039 0.000 2.456 96 L HA -0.110 4.221 4.340 -0.015 0.000 0.224 96 L C 2.293 179.232 176.870 0.114 0.000 1.148 96 L CA 0.599 55.490 54.840 0.084 0.000 0.825 96 L CB -0.259 41.739 42.059 -0.102 0.000 0.937 96 L HN -0.000 nan 8.230 nan 0.000 0.450 97 Q N -0.645 119.177 119.800 0.037 0.000 2.436 97 Q HA -0.073 4.258 4.340 -0.015 0.000 0.209 97 Q C 1.926 177.898 176.000 -0.046 0.000 0.965 97 Q CA 0.876 56.682 55.803 0.005 0.000 0.910 97 Q CB 0.181 28.910 28.738 -0.016 0.000 0.980 97 Q HN 0.455 nan 8.270 nan 0.000 0.491 98 S N -0.170 115.453 115.700 -0.129 0.000 2.603 98 S HA 0.064 4.525 4.470 -0.015 0.000 0.220 98 S C 0.107 174.307 174.600 -0.667 0.000 0.967 98 S CA 0.276 58.230 58.200 -0.410 0.000 0.920 98 S CB 0.135 62.989 63.200 -0.576 0.000 0.773 98 S HN 0.222 nan 8.310 nan 0.000 0.529 99 F N 0.928 120.894 119.950 0.027 0.000 2.577 99 F HA 0.423 4.941 4.527 -0.015 0.000 0.342 99 F C 0.975 176.890 175.800 0.192 0.000 1.479 99 F CA -0.822 57.252 58.000 0.123 0.000 1.110 99 F CB 0.358 39.329 39.000 -0.049 0.000 1.306 99 F HN -0.131 nan 8.300 nan 0.000 0.554 100 K N 0.009 120.537 120.400 0.213 0.000 2.283 100 K HA -0.087 4.224 4.320 -0.015 0.000 0.202 100 K C 1.855 178.533 176.600 0.130 0.000 1.048 100 K CA 1.387 57.757 56.287 0.138 0.000 0.948 100 K CB 0.069 32.604 32.500 0.058 0.000 0.742 100 K HN 0.393 nan 8.250 nan 0.000 0.458 101 S N -0.121 115.677 115.700 0.164 0.000 2.562 101 S HA 0.073 4.534 4.470 -0.015 0.000 0.221 101 S C 0.318 174.860 174.600 -0.095 0.000 0.975 101 S CA -0.152 58.051 58.200 0.005 0.000 0.918 101 S CB -0.128 63.029 63.200 -0.073 0.000 0.772 101 S HN -0.026 nan 8.310 nan 0.000 0.531 102 F N 2.372 122.360 119.950 0.063 0.000 2.399 102 F HA 0.488 5.006 4.527 -0.015 0.000 0.334 102 F C 0.625 176.415 175.800 -0.018 0.000 1.097 102 F CA -1.002 57.023 58.000 0.042 0.000 1.076 102 F CB 1.035 40.096 39.000 0.102 0.000 1.162 102 F HN -0.245 nan 8.300 nan 0.000 0.495 103 K N 3.389 123.815 120.400 0.043 0.000 2.267 103 K HA 0.104 4.415 4.320 -0.015 0.000 0.282 103 K C -1.016 175.633 176.600 0.081 0.000 1.078 103 K CA -0.562 55.663 56.287 -0.103 0.000 0.903 103 K CB 0.688 32.817 32.500 -0.618 0.000 1.111 103 K HN 0.542 nan 8.250 nan 0.000 0.475 104 Y N 3.602 123.894 120.300 -0.013 0.000 2.674 104 Y HA 0.065 4.606 4.550 -0.015 0.000 0.354 104 Y C -0.442 175.471 175.900 0.023 0.000 1.089 104 Y CA -0.272 57.834 58.100 0.010 0.000 1.444 104 Y CB 0.200 38.666 38.460 0.009 0.000 1.187 104 Y HN 0.177 nan 8.280 nan 0.000 0.523 105 V N 7.390 127.180 119.914 -0.207 0.000 2.555 105 V HA 0.296 4.407 4.120 -0.015 0.000 0.302 105 V C 0.135 176.066 176.094 -0.271 0.000 1.038 105 V CA -1.312 60.899 62.300 -0.148 0.000 0.887 105 V CB 1.597 33.441 31.823 0.036 0.000 0.991 105 V HN 0.635 nan 8.190 nan 0.000 0.434 106 M N 4.886 124.362 119.600 -0.206 0.000 2.245 106 M HA 0.224 4.695 4.480 -0.015 0.000 0.330 106 M C -1.395 174.835 176.300 -0.118 0.000 1.098 106 M CA -2.102 53.095 55.300 -0.172 0.000 1.172 106 M CB 0.362 32.901 32.600 -0.102 0.000 1.467 106 M HN 0.305 nan 8.290 nan 0.000 0.454 107 P HA -0.125 nan 4.420 nan 0.000 0.221 107 P C 0.546 177.784 177.300 -0.102 0.000 1.145 107 P CA 1.215 64.232 63.100 -0.139 0.000 0.795 107 P CB 0.247 31.908 31.700 -0.065 0.000 0.775 108 E N -0.613 119.552 120.200 -0.059 0.000 2.371 108 E HA -0.024 4.317 4.350 -0.015 0.000 0.194 108 E C 0.442 177.020 176.600 -0.037 0.000 1.012 108 E CA 0.502 56.877 56.400 -0.041 0.000 0.860 108 E CB -0.324 29.359 29.700 -0.027 0.000 0.811 108 E HN 0.482 nan 8.360 nan 0.000 0.502 109 E N 0.339 120.516 120.200 -0.039 0.000 2.283 109 E HA 0.228 4.569 4.350 -0.015 0.000 0.267 109 E C -0.503 176.080 176.600 -0.029 0.000 1.045 109 E CA -0.318 56.067 56.400 -0.024 0.000 0.884 109 E CB 0.808 30.506 29.700 -0.003 0.000 1.106 109 E HN -0.162 nan 8.360 nan 0.000 0.408 110 D N 1.615 121.996 120.400 -0.031 0.000 2.613 110 D HA 0.135 4.766 4.640 -0.015 0.000 0.312 110 D C -1.184 175.075 176.300 -0.069 0.000 1.202 110 D CA -0.351 53.628 54.000 -0.035 0.000 0.825 110 D CB 0.052 40.840 40.800 -0.020 0.000 1.113 110 D HN 0.184 nan 8.370 nan 0.000 0.502 111 K N 0.595 120.940 120.400 -0.092 0.000 2.138 111 K HA 0.211 4.523 4.320 -0.015 0.000 0.263 111 K C 0.093 176.552 176.600 -0.234 0.000 0.965 111 K CA -0.739 55.396 56.287 -0.254 0.000 0.868 111 K CB 1.717 33.952 32.500 -0.441 0.000 1.083 111 K HN -0.026 nan 8.250 nan 0.000 0.443 112 D N 2.669 122.890 120.400 -0.299 0.000 2.690 112 D HA 0.073 4.704 4.640 -0.015 0.000 0.236 112 D C -0.493 175.734 176.300 -0.122 0.000 1.218 112 D CA -0.348 53.558 54.000 -0.157 0.000 0.829 112 D CB -0.373 40.357 40.800 -0.117 0.000 1.009 112 D HN 0.233 nan 8.370 nan 0.000 0.482 113 F N 0.376 120.324 119.950 -0.003 0.000 2.589 113 F HA 0.104 4.622 4.527 -0.015 0.000 0.352 113 F C 1.884 177.675 175.800 -0.016 0.000 1.168 113 F CA -0.150 57.845 58.000 -0.009 0.000 1.353 113 F CB 0.512 39.514 39.000 0.002 0.000 1.116 113 F HN 0.048 nan 8.300 nan 0.000 0.608 114 A N 2.795 125.730 122.820 0.191 0.000 2.016 114 A HA 0.227 4.538 4.320 -0.015 0.000 0.217 114 A C 0.362 177.951 177.584 0.008 0.000 1.162 114 A CA 0.820 52.894 52.037 0.061 0.000 0.662 114 A CB -0.340 18.667 19.000 0.011 0.000 0.812 114 A HN 0.544 nan 8.150 nan 0.000 0.450 115 L N 0.338 121.544 121.223 -0.028 0.000 2.476 115 L HA 0.434 4.765 4.340 -0.015 0.000 0.269 115 L C -0.994 175.900 176.870 0.040 0.000 0.965 115 L CA -0.629 54.105 54.840 -0.175 0.000 0.845 115 L CB 1.894 43.496 42.059 -0.762 0.000 1.259 115 L HN 0.543 nan 8.230 nan 0.000 0.403 116 Q N 3.118 123.111 119.800 0.323 0.000 2.462 116 Q HA 0.774 5.106 4.340 -0.015 0.000 0.285 116 Q C -1.601 174.596 176.000 0.328 0.000 1.035 116 Q CA -0.985 55.007 55.803 0.315 0.000 0.799 116 Q CB 3.078 31.950 28.738 0.223 0.000 1.452 116 Q HN 0.507 nan 8.270 nan 0.000 0.404 117 I N 1.216 121.907 120.570 0.201 0.000 2.509 117 I HA 0.539 4.700 4.170 -0.015 0.000 0.293 117 I C -1.050 175.084 176.117 0.027 0.000 1.020 117 I CA -1.271 60.079 61.300 0.082 0.000 1.088 117 I CB 2.388 40.430 38.000 0.069 0.000 1.267 117 I HN 0.419 nan 8.210 nan 0.000 0.430 118 V N 7.050 126.954 119.914 -0.017 0.000 2.483 118 V HA 0.367 4.478 4.120 -0.015 0.000 0.297 118 V C -2.364 173.721 176.094 -0.014 0.000 1.027 118 V CA -1.722 60.525 62.300 -0.089 0.000 0.855 118 V CB 1.872 33.638 31.823 -0.096 0.000 0.995 118 V HN 0.542 nan 8.190 nan 0.000 0.424 119 P HA 0.221 nan 4.420 nan 0.000 0.276 119 P C -0.670 176.729 177.300 0.166 0.000 1.264 119 P CA 0.068 63.219 63.100 0.086 0.000 0.769 119 P CB 0.593 32.347 31.700 0.090 0.000 0.840 120 F N 4.284 124.198 119.950 -0.060 0.000 2.790 120 F HA 0.131 4.649 4.527 -0.015 0.000 0.371 120 F C 1.231 176.951 175.800 -0.134 0.000 1.293 120 F CA -0.678 57.242 58.000 -0.134 0.000 1.205 120 F CB -0.079 38.806 39.000 -0.191 0.000 1.047 120 F HN 0.145 nan 8.300 nan 0.000 0.510 121 N N -0.559 118.086 118.700 -0.091 0.000 2.197 121 N HA -0.080 4.651 4.740 -0.015 0.000 0.184 121 N C 0.419 175.797 175.510 -0.219 0.000 1.030 121 N CA 0.706 53.673 53.050 -0.139 0.000 0.851 121 N CB -0.653 37.801 38.487 -0.054 0.000 1.003 121 N HN 0.195 nan 8.380 nan 0.000 0.430 122 D N 0.682 120.986 120.400 -0.160 0.000 2.367 122 D HA 0.065 4.696 4.640 -0.015 0.000 0.255 122 D C 0.446 176.583 176.300 -0.272 0.000 1.300 122 D CA 0.053 53.961 54.000 -0.153 0.000 0.959 122 D CB 0.263 41.021 40.800 -0.070 0.000 1.064 122 D HN 0.317 nan 8.370 nan 0.000 0.509 123 R N 3.441 123.723 120.500 -0.364 0.000 2.521 123 R HA 0.028 4.359 4.340 -0.015 0.000 0.289 123 R C -0.111 175.983 176.300 -0.342 0.000 0.936 123 R CA -0.524 55.162 56.100 -0.689 0.000 1.089 123 R CB 0.287 29.963 30.300 -1.040 0.000 1.348 123 R HN 0.464 nan 8.270 nan 0.000 0.536 124 Y N 1.890 122.028 120.300 -0.270 0.000 2.544 124 Y HA -0.056 4.485 4.550 -0.015 0.000 0.330 124 Y C 0.427 176.256 175.900 -0.118 0.000 1.136 124 Y CA 0.790 58.788 58.100 -0.170 0.000 1.417 124 Y CB 0.387 38.774 38.460 -0.120 0.000 1.229 124 Y HN 0.333 nan 8.280 nan 0.000 0.532 125 N N 2.296 120.626 118.700 -0.617 0.000 2.778 125 N HA -0.275 4.456 4.740 -0.015 0.000 0.249 125 N C -1.084 174.269 175.510 -0.261 0.000 1.069 125 N CA 1.418 54.124 53.050 -0.573 0.000 0.831 125 N CB -0.419 37.563 38.487 -0.841 0.000 1.142 125 N HN 0.717 nan 8.380 nan 0.000 0.573 126 R N -0.897 119.508 120.500 -0.160 0.000 2.828 126 R HA 0.728 5.059 4.340 -0.015 0.000 0.264 126 R C -0.147 176.211 176.300 0.097 0.000 1.022 126 R CA -0.159 55.928 56.100 -0.022 0.000 1.021 126 R CB 1.630 31.951 30.300 0.035 0.000 1.163 126 R HN 0.227 nan 8.270 nan 0.000 0.494 127 T N -1.876 112.750 114.554 0.119 0.000 2.903 127 T HA 0.571 4.912 4.350 -0.015 0.000 0.299 127 T C -0.531 174.053 174.700 -0.193 0.000 1.093 127 T CA -0.780 61.352 62.100 0.053 0.000 1.002 127 T CB 1.398 70.236 68.868 -0.051 0.000 1.127 127 T HN 0.483 nan 8.240 nan 0.000 0.488 128 I N 1.945 122.232 120.570 -0.471 0.000 2.441 128 I HA 0.513 4.674 4.170 -0.015 0.000 0.295 128 I C -2.690 173.268 176.117 -0.265 0.000 0.994 128 I CA -3.087 57.854 61.300 -0.598 0.000 1.144 128 I CB 2.603 39.952 38.000 -1.085 0.000 1.314 128 I HN 0.443 nan 8.210 nan 0.000 0.445 129 P HA 0.159 nan 4.420 nan 0.000 0.276 129 P C -1.254 176.079 177.300 0.055 0.000 1.235 129 P CA -0.095 62.995 63.100 -0.017 0.000 0.772 129 P CB 0.886 32.582 31.700 -0.007 0.000 0.871 130 V N 3.396 123.420 119.914 0.184 0.000 2.443 130 V HA 0.562 4.673 4.120 -0.015 0.000 0.293 130 V C 0.409 176.705 176.094 0.336 0.000 1.021 130 V CA -0.881 61.597 62.300 0.296 0.000 0.848 130 V CB 1.325 33.419 31.823 0.450 0.000 0.998 130 V HN 0.630 nan 8.190 nan 0.000 0.424 131 A N 3.899 126.793 122.820 0.123 0.000 2.332 131 A HA 0.400 4.711 4.320 -0.015 0.000 0.258 131 A C 1.409 178.790 177.584 -0.338 0.000 1.087 131 A CA -0.091 51.931 52.037 -0.024 0.000 0.802 131 A CB 0.316 19.301 19.000 -0.025 0.000 1.042 131 A HN 0.932 nan 8.150 nan 0.000 0.489 132 K N -0.294 119.624 120.400 -0.804 0.000 2.113 132 K HA -0.191 4.120 4.320 -0.015 0.000 0.208 132 K C 0.398 176.552 176.600 -0.744 0.000 1.047 132 K CA 1.912 57.465 56.287 -1.224 0.000 0.928 132 K CB -0.185 31.686 32.500 -1.049 0.000 0.716 132 K HN 0.831 nan 8.250 nan 0.000 0.446 133 H N 0.251 119.182 119.070 -0.231 0.000 2.469 133 H HA 0.140 4.688 4.556 -0.015 0.000 0.286 133 H C -0.685 174.576 175.328 -0.112 0.000 1.106 133 H CA -0.389 55.586 56.048 -0.122 0.000 1.055 133 H CB 0.248 29.963 29.762 -0.078 0.000 1.618 133 H HN 0.133 nan 8.280 nan 0.000 0.559 134 D N 1.637 121.980 120.400 -0.094 0.000 2.371 134 D HA 0.157 4.788 4.640 -0.015 0.000 0.256 134 D C 0.371 176.476 176.300 -0.324 0.000 1.193 134 D CA 0.269 54.130 54.000 -0.233 0.000 0.881 134 D CB 1.063 41.698 40.800 -0.275 0.000 1.143 134 D HN 0.274 nan 8.370 nan 0.000 0.473 135 I N 3.033 123.381 120.570 -0.371 0.000 2.441 135 I HA 0.311 4.472 4.170 -0.015 0.000 0.295 135 I C -0.244 175.589 176.117 -0.473 0.000 0.994 135 I CA -0.828 60.303 61.300 -0.282 0.000 1.144 135 I CB 1.134 39.047 38.000 -0.146 0.000 1.314 135 I HN 0.094 nan 8.210 nan 0.000 0.445 136 F N 5.794 125.692 119.950 -0.086 0.000 2.450 136 F HA 0.556 5.075 4.527 -0.013 0.000 0.332 136 F C 0.106 175.813 175.800 -0.154 0.000 1.093 136 F CA -0.593 57.328 58.000 -0.132 0.000 1.003 136 F CB 1.429 40.339 39.000 -0.150 0.000 1.151 136 F HN 0.139 nan 8.300 nan 0.000 0.474 137 I N 3.103 123.662 120.570 -0.018 0.000 2.390 137 I HA 0.496 4.657 4.170 -0.015 0.000 0.283 137 I C -0.229 175.827 176.117 -0.102 0.000 1.016 137 I CA -0.609 60.649 61.300 -0.070 0.000 1.151 137 I CB 1.178 39.102 38.000 -0.127 0.000 1.293 137 I HN 0.675 nan 8.210 nan 0.000 0.458 138 A N 4.334 127.085 122.820 -0.115 0.000 2.279 138 A HA 0.781 5.092 4.320 -0.015 0.000 0.303 138 A C 0.693 178.240 177.584 -0.061 0.000 1.108 138 A CA 0.037 51.950 52.037 -0.207 0.000 0.830 138 A CB 0.858 19.577 19.000 -0.468 0.000 1.106 138 A HN 0.788 nan 8.150 nan 0.000 0.493 139 T N -1.166 113.319 114.554 -0.115 0.000 3.426 139 T HA 0.558 4.899 4.350 -0.015 0.000 0.195 139 T C 1.028 175.703 174.700 -0.042 0.000 0.963 139 T CA 0.616 62.708 62.100 -0.014 0.000 1.154 139 T CB -0.901 67.930 68.868 -0.063 0.000 1.377 139 T HN 1.617 nan 8.240 nan 0.000 0.342 140 A N 2.700 125.308 122.820 -0.353 0.000 2.520 140 A HA 0.348 4.659 4.320 -0.015 0.000 0.235 140 A C 1.386 178.621 177.584 -0.582 0.000 1.065 140 A CA 0.037 51.655 52.037 -0.697 0.000 0.764 140 A CB -0.457 17.444 19.000 -1.832 0.000 1.002 140 A HN 0.823 nan 8.150 nan 0.000 0.502 141 W N 1.849 122.999 121.300 -0.251 0.000 2.331 141 W HA -0.238 4.417 4.660 -0.009 0.000 0.291 141 W C 1.271 177.753 176.519 -0.063 0.000 1.214 141 W CA 1.484 58.806 57.345 -0.039 0.000 1.228 141 W CB -0.931 28.544 29.460 0.025 0.000 1.135 141 W HN 0.932 nan 8.180 nan 0.000 0.537 142 W N 3.021 123.697 121.300 -1.040 0.000 2.658 142 W HA 0.087 4.736 4.660 -0.018 0.000 0.263 142 W C 2.325 178.559 176.519 -0.475 0.000 1.274 142 W CA 2.322 59.001 57.345 -1.110 0.000 1.343 142 W CB -1.413 27.159 29.460 -1.481 0.000 1.106 142 W HN -0.123 nan 8.180 nan 0.000 0.615 143 T N -1.683 112.442 114.554 -0.715 0.000 2.942 143 T HA 0.125 4.466 4.350 -0.015 0.000 0.265 143 T C 1.928 176.338 174.700 -0.484 0.000 1.062 143 T CA 1.340 63.128 62.100 -0.520 0.000 1.139 143 T CB -0.635 67.922 68.868 -0.517 0.000 0.883 143 T HN 0.215 nan 8.240 nan 0.000 0.468 144 A N 0.211 122.738 122.820 -0.487 0.000 1.929 144 A HA 0.110 4.421 4.320 -0.015 0.000 0.216 144 A C 2.107 179.461 177.584 -0.382 0.000 1.176 144 A CA 1.093 52.774 52.037 -0.595 0.000 0.628 144 A CB -1.188 17.178 19.000 -1.057 0.000 0.816 144 A HN 0.580 nan 8.150 nan 0.000 0.444 145 Y N 0.806 120.939 120.300 -0.278 0.000 2.128 145 Y HA -0.202 4.335 4.550 -0.021 0.000 0.284 145 Y C 2.654 178.418 175.900 -0.227 0.000 1.154 145 Y CA 1.651 59.670 58.100 -0.136 0.000 1.149 145 Y CB -0.405 38.088 38.460 0.056 0.000 0.976 145 Y HN 0.322 nan 8.280 nan 0.000 0.505 146 A N 0.401 123.126 122.820 -0.159 0.000 1.858 146 A HA -0.135 4.176 4.320 -0.015 0.000 0.216 146 A C 2.443 179.701 177.584 -0.542 0.000 1.190 146 A CA 2.003 53.819 52.037 -0.368 0.000 0.617 146 A CB -1.634 16.916 19.000 -0.751 0.000 0.827 146 A HN 0.624 nan 8.150 nan 0.000 0.443 147 A N -0.445 121.998 122.820 -0.628 0.000 1.892 147 A HA -0.302 4.009 4.320 -0.015 0.000 0.218 147 A C 2.120 179.390 177.584 -0.524 0.000 1.188 147 A CA 1.978 53.611 52.037 -0.673 0.000 0.631 147 A CB -0.782 17.893 19.000 -0.541 0.000 0.822 147 A HN 0.687 nan 8.150 nan 0.000 0.447 148 Q N -1.164 118.319 119.800 -0.529 0.000 2.170 148 Q HA -0.154 4.178 4.340 -0.015 0.000 0.203 148 Q C 2.299 178.131 176.000 -0.281 0.000 0.976 148 Q CA 1.537 57.004 55.803 -0.561 0.000 0.858 148 Q CB -0.151 28.078 28.738 -0.849 0.000 0.907 148 Q HN 0.631 nan 8.270 nan 0.000 0.433 149 R N 0.152 120.477 120.500 -0.290 0.000 2.115 149 R HA 0.011 4.342 4.340 -0.015 0.000 0.226 149 R C 2.105 178.370 176.300 -0.057 0.000 1.100 149 R CA 0.770 56.779 56.100 -0.152 0.000 0.980 149 R CB 0.011 30.205 30.300 -0.177 0.000 0.875 149 R HN 0.247 nan 8.270 nan 0.000 0.445 150 I N -0.104 120.366 120.570 -0.166 0.000 2.252 150 I HA -0.234 3.927 4.170 -0.015 0.000 0.245 150 I C 1.908 178.098 176.117 0.121 0.000 1.102 150 I CA 1.014 62.258 61.300 -0.094 0.000 1.385 150 I CB -0.121 37.594 38.000 -0.474 0.000 1.064 150 I HN -0.018 nan 8.210 nan 0.000 0.414 151 V N 0.047 119.977 119.914 0.027 0.000 2.490 151 V HA -0.286 3.825 4.120 -0.015 0.000 0.250 151 V C 2.584 178.783 176.094 0.174 0.000 1.061 151 V CA 2.099 64.485 62.300 0.143 0.000 1.064 151 V CB -0.550 31.345 31.823 0.120 0.000 0.670 151 V HN 0.471 nan 8.190 nan 0.000 0.461 152 S N -1.063 114.730 115.700 0.156 0.000 2.345 152 S HA -0.272 4.189 4.470 -0.015 0.000 0.220 152 S C 1.701 176.408 174.600 0.178 0.000 1.031 152 S CA 1.902 60.191 58.200 0.149 0.000 0.996 152 S CB -0.485 62.790 63.200 0.125 0.000 0.882 152 S HN 0.752 nan 8.310 nan 0.000 0.445 153 W N 1.888 123.211 121.300 0.038 0.000 2.335 153 W HA -0.150 4.500 4.660 -0.017 0.000 0.311 153 W C 2.482 179.056 176.519 0.091 0.000 1.213 153 W CA 1.860 59.235 57.345 0.050 0.000 1.274 153 W CB -0.721 28.766 29.460 0.045 0.000 1.148 153 W HN 0.431 nan 8.180 nan 0.000 0.498 154 Q N 0.013 120.027 119.800 0.357 0.000 2.045 154 Q HA -0.304 4.027 4.340 -0.015 0.000 0.206 154 Q C 2.515 178.534 176.000 0.032 0.000 0.991 154 Q CA 2.641 58.559 55.803 0.192 0.000 0.851 154 Q CB -0.757 28.209 28.738 0.378 0.000 0.911 154 Q HN 0.297 nan 8.270 nan 0.000 0.418 155 S N -0.129 115.603 115.700 0.053 0.000 2.383 155 S HA -0.178 4.283 4.470 -0.015 0.000 0.229 155 S C 1.301 175.872 174.600 -0.048 0.000 1.030 155 S CA 1.722 59.935 58.200 0.022 0.000 1.002 155 S CB -0.265 62.964 63.200 0.048 0.000 0.829 155 S HN 0.421 nan 8.310 nan 0.000 0.467 156 D N 0.245 120.575 120.400 -0.117 0.000 2.162 156 D HA 0.031 4.662 4.640 -0.015 0.000 0.203 156 D C 2.051 178.186 176.300 -0.276 0.000 0.967 156 D CA 1.322 55.227 54.000 -0.157 0.000 0.840 156 D CB -0.732 39.990 40.800 -0.130 0.000 0.972 156 D HN 0.408 nan 8.370 nan 0.000 0.482 157 T N -0.421 113.822 114.554 -0.519 0.000 2.904 157 T HA -0.100 4.241 4.350 -0.015 0.000 0.267 157 T C 1.293 175.616 174.700 -0.628 0.000 1.059 157 T CA 0.811 62.479 62.100 -0.720 0.000 1.137 157 T CB -0.138 67.917 68.868 -1.354 0.000 0.879 157 T HN 0.208 nan 8.240 nan 0.000 0.467 158 Y N 0.410 120.524 120.300 -0.310 0.000 2.458 158 Y HA 0.419 4.960 4.550 -0.016 0.000 0.256 158 Y C 1.680 177.497 175.900 -0.138 0.000 1.159 158 Y CA -0.587 57.392 58.100 -0.201 0.000 1.261 158 Y CB 0.106 38.446 38.460 -0.199 0.000 1.119 158 Y HN 0.250 nan 8.280 nan 0.000 0.524 159 G N 2.323 111.109 108.800 -0.024 0.000 2.350 159 G HA2 -0.289 3.662 3.960 -0.015 0.000 0.298 159 G HA3 -0.289 3.662 3.960 -0.015 0.000 0.298 159 G C -0.010 174.895 174.900 0.009 0.000 1.037 159 G CA 0.723 45.813 45.100 -0.017 0.000 1.074 159 G HN 0.539 nan 8.290 nan 0.000 0.511 160 I N -3.351 117.228 120.570 0.014 0.000 2.892 160 I HA 0.825 4.986 4.170 -0.015 0.000 0.306 160 I C -2.458 173.670 176.117 0.018 0.000 1.078 160 I CA -3.492 57.814 61.300 0.011 0.000 1.032 160 I CB 2.038 40.027 38.000 -0.018 0.000 1.229 160 I HN -0.105 nan 8.210 nan 0.000 0.435 161 P HA 0.246 nan 4.420 nan 0.000 0.267 161 P C -2.538 174.792 177.300 0.050 0.000 1.200 161 P CA -0.664 62.458 63.100 0.037 0.000 0.772 161 P CB -0.381 31.344 31.700 0.042 0.000 0.855 162 P HA 0.025 nan 4.420 nan 0.000 0.264 162 P C -0.256 177.109 177.300 0.108 0.000 1.193 162 P CA 0.461 63.619 63.100 0.097 0.000 0.763 162 P CB 0.214 31.980 31.700 0.111 0.000 0.810 163 N N 2.449 121.221 118.700 0.120 0.000 2.525 163 N HA 0.092 4.823 4.740 -0.015 0.000 0.271 163 N C 0.182 175.783 175.510 0.153 0.000 1.194 163 N CA -0.098 53.026 53.050 0.123 0.000 0.964 163 N CB 0.413 38.970 38.487 0.116 0.000 1.126 163 N HN 0.283 nan 8.380 nan 0.000 0.452 164 K N 1.214 121.700 120.400 0.142 0.000 2.436 164 K HA 0.172 4.483 4.320 -0.015 0.000 0.275 164 K C 0.102 176.792 176.600 0.149 0.000 0.999 164 K CA 0.330 56.713 56.287 0.160 0.000 0.980 164 K CB 0.587 33.175 32.500 0.146 0.000 0.919 164 K HN 0.414 nan 8.250 nan 0.000 0.484 165 I N 2.994 123.664 120.570 0.167 0.000 2.460 165 I HA 0.159 4.320 4.170 -0.015 0.000 0.298 165 I C -0.654 175.534 176.117 0.119 0.000 0.989 165 I CA -1.138 60.229 61.300 0.111 0.000 1.173 165 I CB 1.344 39.359 38.000 0.025 0.000 1.338 165 I HN 0.294 nan 8.210 nan 0.000 0.456 166 L N 7.241 128.510 121.223 0.076 0.000 2.276 166 L HA 0.344 4.675 4.340 -0.015 0.000 0.286 166 L C -1.174 175.767 176.870 0.118 0.000 1.024 166 L CA -0.305 54.594 54.840 0.098 0.000 0.826 166 L CB 0.454 42.550 42.059 0.061 0.000 1.211 166 L HN 0.330 nan 8.230 nan 0.000 0.422 167 Y N 6.358 126.639 120.300 -0.030 0.000 2.417 167 Y HA 0.442 4.982 4.550 -0.017 0.000 0.336 167 Y C -0.144 175.673 175.900 -0.137 0.000 0.961 167 Y CA -1.635 56.417 58.100 -0.078 0.000 1.215 167 Y CB 0.803 39.223 38.460 -0.068 0.000 1.120 167 Y HN 0.461 nan 8.280 nan 0.000 0.499 168 I N 8.080 128.799 120.570 0.249 0.000 2.278 168 I HA 0.160 4.321 4.170 -0.015 0.000 0.296 168 I C -0.158 175.962 176.117 0.004 0.000 1.121 168 I CA 0.046 61.414 61.300 0.114 0.000 1.267 168 I CB 0.073 38.178 38.000 0.176 0.000 1.447 168 I HN 0.406 nan 8.210 nan 0.000 0.509 169 I N 6.262 126.643 120.570 -0.315 0.000 2.308 169 I HA 0.052 4.213 4.170 -0.015 0.000 0.293 169 I C 1.090 177.128 176.117 -0.130 0.000 1.078 169 I CA -0.013 61.035 61.300 -0.420 0.000 1.292 169 I CB 1.051 38.489 38.000 -0.938 0.000 1.423 169 I HN 0.570 nan 8.210 nan 0.000 0.493 170 Q N 2.903 122.707 119.800 0.007 0.000 2.354 170 Q HA 0.072 4.403 4.340 -0.015 0.000 0.203 170 Q C -0.136 175.827 176.000 -0.061 0.000 0.933 170 Q CA 1.078 56.911 55.803 0.050 0.000 0.901 170 Q CB 0.398 29.213 28.738 0.130 0.000 1.007 170 Q HN 0.686 nan 8.270 nan 0.000 0.495 171 D N -2.731 117.678 120.400 0.015 0.000 2.725 171 D HA 0.042 4.673 4.640 -0.015 0.000 0.292 171 D C -1.610 174.801 176.300 0.185 0.000 1.288 171 D CA -0.718 53.308 54.000 0.044 0.000 0.784 171 D CB 0.241 41.097 40.800 0.093 0.000 1.308 171 D HN -0.025 nan 8.370 nan 0.000 0.429 172 F N 2.239 122.220 119.950 0.052 0.000 2.619 172 F HA 0.202 4.718 4.527 -0.019 0.000 0.350 172 F C 1.531 177.199 175.800 -0.220 0.000 1.259 172 F CA 0.085 58.118 58.000 0.056 0.000 1.204 172 F CB 0.086 39.042 39.000 -0.074 0.000 1.556 172 F HN 0.266 nan 8.300 nan 0.000 0.650 173 E N 3.265 123.158 120.200 -0.513 0.000 2.209 173 E HA -0.178 4.163 4.350 -0.015 0.000 0.196 173 E C -0.808 175.314 176.600 -0.798 0.000 0.993 173 E CA 0.790 56.584 56.400 -1.009 0.000 0.819 173 E CB -0.885 28.629 29.700 -0.310 0.000 0.745 173 E HN 0.549 nan 8.360 nan 0.000 0.477 174 P HA -0.172 nan 4.420 nan 0.000 0.218 174 P C 1.352 178.540 177.300 -0.187 0.000 1.146 174 P CA 1.636 64.284 63.100 -0.755 0.000 0.820 174 P CB -0.257 30.564 31.700 -1.465 0.000 0.778 175 G N -1.841 106.878 108.800 -0.135 0.000 2.559 175 G HA2 -0.191 3.760 3.960 -0.015 0.000 0.216 175 G HA3 -0.191 3.760 3.960 -0.015 0.000 0.216 175 G C 1.084 176.136 174.900 0.253 0.000 1.126 175 G CA -0.073 45.151 45.100 0.207 0.000 0.778 175 G HN 0.297 nan 8.290 nan 0.000 0.543 176 F N -0.970 118.954 119.950 -0.043 0.000 2.802 176 F HA 0.249 4.768 4.527 -0.013 0.000 0.300 176 F C 0.251 175.760 175.800 -0.484 0.000 1.168 176 F CA -0.410 57.408 58.000 -0.304 0.000 1.433 176 F CB 0.096 38.817 39.000 -0.466 0.000 1.115 176 F HN 0.039 nan 8.300 nan 0.000 0.582 177 Y N 0.036 120.519 120.300 0.306 0.000 2.512 177 Y HA 0.254 4.798 4.550 -0.011 0.000 0.348 177 Y C 0.101 176.140 175.900 0.233 0.000 0.990 177 Y CA -1.763 56.487 58.100 0.249 0.000 1.033 177 Y CB 0.986 39.583 38.460 0.229 0.000 1.259 177 Y HN -0.114 nan 8.280 nan 0.000 0.461 178 Q N 0.562 120.530 119.800 0.280 0.000 2.471 178 Q HA 0.132 4.463 4.340 -0.015 0.000 0.223 178 Q C -0.840 175.240 176.000 0.134 0.000 1.045 178 Q CA -0.710 55.153 55.803 0.100 0.000 0.956 178 Q CB 0.752 29.529 28.738 0.065 0.000 1.249 178 Q HN 0.596 nan 8.270 nan 0.000 0.549 179 W N 2.084 123.295 121.300 -0.149 0.000 2.443 179 W HA 0.119 4.788 4.660 0.015 0.000 0.335 179 W C 0.061 176.526 176.519 -0.089 0.000 1.382 179 W CA 0.877 58.038 57.345 -0.306 0.000 1.305 179 W CB -0.703 28.586 29.460 -0.286 0.000 1.283 179 W HN 0.878 nan 8.180 nan 0.000 0.567 180 S N 0.029 115.848 115.700 0.197 0.000 2.683 180 S HA 0.212 4.673 4.470 -0.015 0.000 0.264 180 S C 0.588 175.233 174.600 0.076 0.000 1.066 180 S CA -0.303 57.971 58.200 0.124 0.000 0.846 180 S CB 0.685 63.962 63.200 0.128 0.000 1.114 180 S HN 0.095 nan 8.310 nan 0.000 0.476 181 S N 0.747 116.454 115.700 0.012 0.000 2.359 181 S HA -0.198 4.263 4.470 -0.015 0.000 0.222 181 S C 1.846 176.361 174.600 -0.142 0.000 1.038 181 S CA 2.302 60.478 58.200 -0.040 0.000 1.051 181 S CB -0.825 62.351 63.200 -0.041 0.000 0.944 181 S HN 0.708 nan 8.310 nan 0.000 0.433 182 Q N -0.202 119.455 119.800 -0.239 0.000 2.152 182 Q HA -0.150 4.181 4.340 -0.015 0.000 0.206 182 Q C 1.819 177.369 176.000 -0.749 0.000 0.985 182 Q CA 1.764 57.204 55.803 -0.606 0.000 0.863 182 Q CB -0.530 27.611 28.738 -0.995 0.000 0.904 182 Q HN 0.733 nan 8.270 nan 0.000 0.422 183 Y N 0.142 120.191 120.300 -0.418 0.000 2.114 183 Y HA -0.245 4.292 4.550 -0.022 0.000 0.284 183 Y C 2.046 177.791 175.900 -0.257 0.000 1.143 183 Y CA 1.685 59.659 58.100 -0.210 0.000 1.135 183 Y CB -0.137 38.390 38.460 0.110 0.000 0.980 183 Y HN 0.075 nan 8.280 nan 0.000 0.499 184 V N -1.390 118.547 119.914 0.039 0.000 2.453 184 V HA -0.212 3.900 4.120 -0.015 0.000 0.247 184 V C 2.095 178.085 176.094 -0.173 0.000 1.048 184 V CA 1.785 64.085 62.300 0.001 0.000 1.049 184 V CB -1.062 30.806 31.823 0.075 0.000 0.672 184 V HN 0.468 nan 8.190 nan 0.000 0.457 185 L N 0.827 121.870 121.223 -0.301 0.000 2.017 185 L HA -0.043 4.288 4.340 -0.015 0.000 0.208 185 L C 3.110 179.626 176.870 -0.590 0.000 1.073 185 L CA 1.724 56.378 54.840 -0.310 0.000 0.745 185 L CB -1.005 40.850 42.059 -0.340 0.000 0.894 185 L HN 0.418 nan 8.230 nan 0.000 0.432 186 A N -0.062 121.938 122.820 -1.367 0.000 1.883 186 A HA -0.293 4.018 4.320 -0.015 0.000 0.217 186 A C 2.295 179.398 177.584 -0.802 0.000 1.186 186 A CA 2.133 53.293 52.037 -1.461 0.000 0.624 186 A CB -0.635 17.306 19.000 -1.765 0.000 0.822 186 A HN 0.502 nan 8.150 nan 0.000 0.444 187 E N 0.326 120.127 120.200 -0.664 0.000 2.106 187 E HA -0.175 4.166 4.350 -0.015 0.000 0.192 187 E C 2.147 178.624 176.600 -0.204 0.000 0.984 187 E CA 1.481 57.627 56.400 -0.424 0.000 0.806 187 E CB -0.163 29.447 29.700 -0.151 0.000 0.750 187 E HN 0.730 nan 8.360 nan 0.000 0.458 188 S N 0.147 115.788 115.700 -0.099 0.000 2.419 188 S HA -0.203 4.258 4.470 -0.015 0.000 0.235 188 S C 2.142 176.800 174.600 0.097 0.000 1.019 188 S CA 1.800 60.038 58.200 0.064 0.000 0.982 188 S CB -1.126 62.143 63.200 0.115 0.000 0.789 188 S HN 0.459 nan 8.310 nan 0.000 0.490 189 T N -1.797 112.757 114.554 0.000 0.000 2.929 189 T HA -0.060 4.281 4.350 -0.015 0.000 0.271 189 T C 1.362 176.219 174.700 0.261 0.000 1.085 189 T CA 0.842 62.990 62.100 0.080 0.000 1.125 189 T CB -0.719 68.190 68.868 0.069 0.000 0.874 189 T HN 0.521 nan 8.240 nan 0.000 0.494 190 Y N 1.347 121.831 120.300 0.307 0.000 2.517 190 Y HA 0.427 4.968 4.550 -0.015 0.000 0.281 190 Y C 2.290 178.297 175.900 0.178 0.000 1.125 190 Y CA -0.547 57.711 58.100 0.264 0.000 1.283 190 Y CB -0.133 38.279 38.460 -0.079 0.000 1.042 190 Y HN 0.269 nan 8.280 nan 0.000 0.547 191 K N -0.654 119.952 120.400 0.344 0.000 2.393 191 K HA -0.029 4.282 4.320 -0.015 0.000 0.193 191 K C -0.172 176.540 176.600 0.187 0.000 1.026 191 K CA -0.260 56.180 56.287 0.255 0.000 1.064 191 K CB -0.056 32.584 32.500 0.232 0.000 0.833 191 K HN 0.098 nan 8.250 nan 0.000 0.521 192 Y N 2.542 122.903 120.300 0.100 0.000 2.881 192 Y HA -0.195 4.344 4.550 -0.018 0.000 0.335 192 Y C 0.806 176.738 175.900 0.052 0.000 1.263 192 Y CA 0.376 58.518 58.100 0.070 0.000 1.572 192 Y CB 0.479 38.992 38.460 0.089 0.000 1.237 192 Y HN -0.092 nan 8.280 nan 0.000 0.568 193 R N 4.383 124.613 120.500 -0.450 0.000 2.300 193 R HA 0.141 4.472 4.340 -0.015 0.000 0.199 193 R C 0.952 176.939 176.300 -0.522 0.000 0.920 193 R CA 0.562 56.447 56.100 -0.357 0.000 1.046 193 R CB -0.230 29.949 30.300 -0.202 0.000 0.984 193 R HN 0.848 nan 8.270 nan 0.000 0.493 194 G N 2.251 110.313 108.800 -1.230 0.000 2.653 194 G HA2 0.227 4.178 3.960 -0.015 0.000 0.265 194 G HA3 0.227 4.178 3.960 -0.015 0.000 0.265 194 G C -2.455 172.350 174.900 -0.158 0.000 1.237 194 G CA -0.890 43.760 45.100 -0.750 0.000 0.946 194 G HN -0.060 nan 8.290 nan 0.000 0.522 195 P HA 0.186 nan 4.420 nan 0.000 0.270 195 P C -0.679 176.818 177.300 0.328 0.000 1.242 195 P CA 0.370 63.585 63.100 0.193 0.000 0.768 195 P CB 0.727 32.524 31.700 0.161 0.000 0.820 196 Q N 2.996 123.002 119.800 0.343 0.000 2.284 196 Q HA 0.490 4.821 4.340 -0.015 0.000 0.269 196 Q C -1.373 174.845 176.000 0.362 0.000 1.026 196 Q CA -0.583 55.464 55.803 0.405 0.000 0.831 196 Q CB 1.707 30.804 28.738 0.599 0.000 1.322 196 Q HN 0.351 nan 8.270 nan 0.000 0.419 197 I N 2.626 123.354 120.570 0.265 0.000 2.339 197 I HA 0.527 4.688 4.170 -0.015 0.000 0.290 197 I C -0.188 175.952 176.117 0.038 0.000 0.994 197 I CA -0.687 60.731 61.300 0.196 0.000 1.191 197 I CB 1.661 39.803 38.000 0.236 0.000 1.343 197 I HN 0.612 nan 8.210 nan 0.000 0.458 198 A N 6.880 129.564 122.820 -0.228 0.000 2.289 198 A HA 0.632 4.943 4.320 -0.015 0.000 0.298 198 A C -0.394 176.846 177.584 -0.573 0.000 1.208 198 A CA -0.377 51.201 52.037 -0.765 0.000 0.845 198 A CB 0.696 18.631 19.000 -1.774 0.000 1.125 198 A HN 0.488 nan 8.150 nan 0.000 0.517 199 V N 4.108 123.726 119.914 -0.493 0.000 2.304 199 V HA 0.291 4.403 4.120 -0.015 0.000 0.278 199 V C -0.859 175.067 176.094 -0.280 0.000 1.018 199 V CA -0.241 61.921 62.300 -0.230 0.000 0.814 199 V CB -0.037 31.819 31.823 0.055 0.000 1.021 199 V HN 0.707 nan 8.190 nan 0.000 0.440 200 F N 2.559 122.404 119.950 -0.175 0.000 2.399 200 F HA 0.271 4.788 4.527 -0.017 0.000 0.342 200 F C 1.162 176.617 175.800 -0.575 0.000 1.106 200 F CA -0.316 57.494 58.000 -0.316 0.000 1.196 200 F CB 0.620 39.433 39.000 -0.313 0.000 1.163 200 F HN 0.464 nan 8.300 nan 0.000 0.547 201 N N 2.544 121.012 118.700 -0.386 0.000 2.402 201 N HA 0.195 4.926 4.740 -0.015 0.000 0.259 201 N C -0.607 174.759 175.510 -0.240 0.000 1.167 201 N CA 0.469 53.105 53.050 -0.690 0.000 0.949 201 N CB 0.186 38.615 38.487 -0.096 0.000 1.212 201 N HN 0.858 nan 8.380 nan 0.000 0.493 202 S N 1.477 117.040 115.700 -0.228 0.000 3.218 202 S HA -0.151 4.310 4.470 -0.015 0.000 0.840 202 S C 0.568 175.157 174.600 -0.019 0.000 1.043 202 S CA 0.297 58.536 58.200 0.064 0.000 1.212 202 S CB -0.627 62.668 63.200 0.158 0.000 0.842 202 S HN 0.809 nan 8.310 nan 0.000 0.264 203 E N 1.443 121.550 120.200 -0.154 0.000 2.152 203 E HA -0.031 4.310 4.350 -0.015 0.000 0.192 203 E C 1.937 178.336 176.600 -0.336 0.000 0.983 203 E CA 1.116 57.115 56.400 -0.669 0.000 0.818 203 E CB -0.199 28.984 29.700 -0.861 0.000 0.758 203 E HN 0.631 nan 8.360 nan 0.000 0.467 204 L N 0.509 121.687 121.223 -0.074 0.000 2.013 204 L HA -0.233 4.098 4.340 -0.015 0.000 0.212 204 L C 2.622 179.480 176.870 -0.019 0.000 1.073 204 L CA 0.866 55.715 54.840 0.015 0.000 0.753 204 L CB -0.425 41.707 42.059 0.122 0.000 0.890 204 L HN 0.313 nan 8.230 nan 0.000 0.432 205 L N 0.306 121.511 121.223 -0.031 0.000 1.994 205 L HA -0.261 4.070 4.340 -0.015 0.000 0.208 205 L C 2.607 179.317 176.870 -0.266 0.000 1.071 205 L CA 1.905 56.741 54.840 -0.006 0.000 0.745 205 L CB -0.707 41.375 42.059 0.038 0.000 0.892 205 L HN 0.165 nan 8.230 nan 0.000 0.431 206 K N -0.832 119.130 120.400 -0.730 0.000 2.034 206 K HA -0.301 4.010 4.320 -0.015 0.000 0.214 206 K C 2.077 178.328 176.600 -0.582 0.000 1.051 206 K CA 2.382 57.870 56.287 -1.331 0.000 0.931 206 K CB -0.256 31.723 32.500 -0.869 0.000 0.715 206 K HN 0.528 nan 8.250 nan 0.000 0.446 207 Q N -0.882 118.734 119.800 -0.308 0.000 2.124 207 Q HA -0.214 4.117 4.340 -0.015 0.000 0.202 207 Q C 1.998 177.985 176.000 -0.022 0.000 0.977 207 Q CA 1.899 57.618 55.803 -0.139 0.000 0.850 207 Q CB -0.279 28.397 28.738 -0.104 0.000 0.901 207 Q HN 0.456 nan 8.270 nan 0.000 0.429 208 Y N 0.190 120.448 120.300 -0.069 0.000 2.081 208 Y HA -0.314 4.226 4.550 -0.015 0.000 0.280 208 Y C 1.716 177.617 175.900 0.000 0.000 1.163 208 Y CA 1.674 59.761 58.100 -0.022 0.000 1.135 208 Y CB -0.216 38.256 38.460 0.021 0.000 0.970 208 Y HN 0.022 nan 8.280 nan 0.000 0.498 209 F N 0.804 120.735 119.950 -0.032 0.000 2.134 209 F HA -0.260 4.259 4.527 -0.013 0.000 0.299 209 F C 2.191 178.040 175.800 0.082 0.000 1.097 209 F CA 1.757 59.817 58.000 0.100 0.000 1.264 209 F CB -0.889 38.180 39.000 0.116 0.000 1.001 209 F HN 0.148 nan 8.300 nan 0.000 0.479 210 N N 0.394 119.178 118.700 0.139 0.000 2.104 210 N HA -0.178 4.553 4.740 -0.015 0.000 0.190 210 N C 1.509 176.995 175.510 -0.039 0.000 1.024 210 N CA 1.363 54.450 53.050 0.061 0.000 0.853 210 N CB -0.787 37.702 38.487 0.003 0.000 1.008 210 N HN 0.244 nan 8.380 nan 0.000 0.424 211 N N 1.075 119.711 118.700 -0.108 0.000 2.166 211 N HA -0.089 4.642 4.740 -0.015 0.000 0.186 211 N C 1.208 176.576 175.510 -0.237 0.000 1.019 211 N CA 0.839 53.790 53.050 -0.166 0.000 0.856 211 N CB -0.131 38.241 38.487 -0.191 0.000 0.993 211 N HN 0.197 nan 8.380 nan 0.000 0.426 212 K N -0.025 120.175 120.400 -0.333 0.000 2.504 212 K HA 0.086 4.397 4.320 -0.015 0.000 0.195 212 K C 0.957 177.265 176.600 -0.487 0.000 1.036 212 K CA 0.519 56.549 56.287 -0.429 0.000 0.984 212 K CB -0.250 31.949 32.500 -0.502 0.000 0.788 212 K HN 0.357 nan 8.250 nan 0.000 0.488 213 G N 0.849 109.472 108.800 -0.295 0.000 2.141 213 G HA2 -0.269 3.682 3.960 -0.015 0.000 0.242 213 G HA3 -0.269 3.682 3.960 -0.015 0.000 0.242 213 G C -0.271 174.511 174.900 -0.196 0.000 0.982 213 G CA -0.207 44.753 45.100 -0.233 0.000 0.662 213 G HN 0.212 nan 8.290 nan 0.000 0.527 214 Y N 1.349 121.687 120.300 0.063 0.000 2.497 214 Y HA 0.419 4.958 4.550 -0.019 0.000 0.334 214 Y C 0.974 176.896 175.900 0.037 0.000 1.199 214 Y CA -0.263 57.889 58.100 0.087 0.000 1.425 214 Y CB 0.544 39.188 38.460 0.307 0.000 1.291 214 Y HN 0.127 nan 8.280 nan 0.000 0.562 215 N N 3.077 121.759 118.700 -0.031 0.000 2.321 215 N HA 0.487 5.218 4.740 -0.015 0.000 0.299 215 N C -1.527 173.753 175.510 -0.383 0.000 1.048 215 N CA -0.506 52.504 53.050 -0.066 0.000 0.836 215 N CB 1.771 40.245 38.487 -0.022 0.000 1.269 215 N HN 0.390 nan 8.380 nan 0.000 0.486 216 F N -0.754 119.317 119.950 0.201 0.000 2.599 216 F HA 0.300 4.820 4.527 -0.012 0.000 0.311 216 F C 1.741 177.620 175.800 0.131 0.000 1.076 216 F CA -0.785 57.325 58.000 0.184 0.000 0.937 216 F CB 1.483 40.590 39.000 0.178 0.000 1.282 216 F HN 0.277 nan 8.300 nan 0.000 0.460 217 T N -0.663 114.078 114.554 0.312 0.000 2.720 217 T HA -0.117 4.224 4.350 -0.015 0.000 0.268 217 T C -0.075 174.731 174.700 0.177 0.000 1.037 217 T CA 1.530 63.753 62.100 0.204 0.000 1.144 217 T CB -0.184 68.800 68.868 0.194 0.000 0.864 217 T HN 0.406 nan 8.240 nan 0.000 0.444 218 D N 0.014 120.529 120.400 0.191 0.000 2.753 218 D HA 0.363 4.994 4.640 -0.015 0.000 0.224 218 D C -1.135 175.167 176.300 0.003 0.000 1.213 218 D CA -0.407 53.632 54.000 0.065 0.000 0.833 218 D CB 2.269 43.120 40.800 0.086 0.000 1.607 218 D HN 0.165 nan 8.370 nan 0.000 0.463 219 E N 1.372 121.469 120.200 -0.171 0.000 2.218 219 E HA 0.398 4.739 4.350 -0.015 0.000 0.263 219 E C -1.118 175.274 176.600 -0.347 0.000 0.879 219 E CA -0.595 55.738 56.400 -0.111 0.000 0.762 219 E CB 1.882 31.662 29.700 0.133 0.000 1.166 219 E HN 0.289 nan 8.360 nan 0.000 0.415 220 Y N 1.602 121.884 120.300 -0.029 0.000 2.602 220 Y HA 0.603 5.144 4.550 -0.015 0.000 0.342 220 Y C -0.372 175.509 175.900 -0.031 0.000 1.029 220 Y CA -1.095 56.901 58.100 -0.173 0.000 1.080 220 Y CB 1.498 39.584 38.460 -0.624 0.000 1.284 220 Y HN 0.461 nan 8.280 nan 0.000 0.485 221 F N 0.093 120.002 119.950 -0.068 0.000 2.654 221 F HA 0.766 5.284 4.527 -0.015 0.000 0.308 221 F C -2.004 173.878 175.800 0.137 0.000 1.108 221 F CA -1.978 56.006 58.000 -0.028 0.000 0.957 221 F CB 1.144 40.136 39.000 -0.013 0.000 1.309 221 F HN 0.258 nan 8.300 nan 0.000 0.446 222 F N 0.428 120.543 119.950 0.274 0.000 2.482 222 F HA 0.648 5.167 4.527 -0.015 0.000 0.331 222 F C -0.396 175.579 175.800 0.292 0.000 1.115 222 F CA -1.020 57.125 58.000 0.242 0.000 0.955 222 F CB 1.262 40.470 39.000 0.347 0.000 1.136 222 F HN 0.503 nan 8.300 nan 0.000 0.452 223 Q N 2.825 122.805 119.800 0.301 0.000 2.368 223 Q HA 0.356 4.687 4.340 -0.015 0.000 0.237 223 Q C -2.420 173.846 176.000 0.443 0.000 0.987 223 Q CA -1.694 54.286 55.803 0.296 0.000 0.896 223 Q CB 0.956 29.721 28.738 0.045 0.000 1.241 223 Q HN 0.435 nan 8.270 nan 0.000 0.485 224 P HA 0.117 nan 4.420 nan 0.000 0.268 224 P C -0.730 176.898 177.300 0.547 0.000 1.204 224 P CA 0.284 63.662 63.100 0.464 0.000 0.768 224 P CB 0.514 32.354 31.700 0.233 0.000 0.842 225 K N 3.315 123.987 120.400 0.454 0.000 2.471 225 K HA 0.387 4.698 4.320 -0.015 0.000 0.252 225 K C -0.291 176.337 176.600 0.048 0.000 0.938 225 K CA -1.057 55.343 56.287 0.188 0.000 0.796 225 K CB 1.646 34.228 32.500 0.136 0.000 1.161 225 K HN 0.416 nan 8.250 nan 0.000 0.425 226 I N 4.048 124.188 120.570 -0.717 0.000 2.906 226 I HA -0.141 4.021 4.170 -0.015 0.000 0.302 226 I C 0.519 176.624 176.117 -0.021 0.000 1.220 226 I CA 0.434 61.401 61.300 -0.554 0.000 1.441 226 I CB 0.243 37.740 38.000 -0.838 0.000 1.336 226 I HN 0.703 nan 8.210 nan 0.000 0.565 227 N N 5.341 124.152 118.700 0.184 0.000 2.357 227 N HA -0.096 4.635 4.740 -0.015 0.000 0.257 227 N C 0.854 176.431 175.510 0.112 0.000 1.250 227 N CA 0.806 53.956 53.050 0.167 0.000 0.862 227 N CB 1.007 39.618 38.487 0.207 0.000 1.066 227 N HN 0.696 nan 8.380 nan 0.000 0.468 228 T N 2.293 116.900 114.554 0.088 0.000 2.708 228 T HA -0.140 4.201 4.350 -0.015 0.000 0.266 228 T C 1.774 176.535 174.700 0.102 0.000 1.037 228 T CA 1.846 63.986 62.100 0.066 0.000 1.146 228 T CB -0.504 68.394 68.868 0.050 0.000 0.865 228 T HN 0.576 nan 8.240 nan 0.000 0.435 229 T N 2.363 116.999 114.554 0.136 0.000 2.720 229 T HA 0.040 4.381 4.350 -0.015 0.000 0.268 229 T C 1.958 176.851 174.700 0.322 0.000 1.037 229 T CA 0.869 63.090 62.100 0.202 0.000 1.144 229 T CB -0.522 68.464 68.868 0.196 0.000 0.864 229 T HN 0.249 nan 8.240 nan 0.000 0.444 230 L N 0.624 122.018 121.223 0.285 0.000 2.046 230 L HA -0.108 4.223 4.340 -0.015 0.000 0.208 230 L C 2.724 179.842 176.870 0.415 0.000 1.077 230 L CA 1.409 56.475 54.840 0.375 0.000 0.747 230 L CB -0.491 41.755 42.059 0.311 0.000 0.896 230 L HN 0.244 nan 8.230 nan 0.000 0.432 231 K N 0.248 120.777 120.400 0.216 0.000 2.160 231 K HA -0.200 4.111 4.320 -0.015 0.000 0.206 231 K C 1.668 178.315 176.600 0.078 0.000 1.047 231 K CA 1.335 57.678 56.287 0.094 0.000 0.930 231 K CB 0.026 32.528 32.500 0.003 0.000 0.720 231 K HN 0.321 nan 8.250 nan 0.000 0.450 232 N N -0.251 118.506 118.700 0.096 0.000 2.453 232 N HA -0.140 4.591 4.740 -0.015 0.000 0.183 232 N C 0.682 176.081 175.510 -0.184 0.000 1.041 232 N CA 1.075 54.081 53.050 -0.074 0.000 0.900 232 N CB -0.015 38.376 38.487 -0.160 0.000 0.961 232 N HN 0.376 nan 8.380 nan 0.000 0.443 233 Y N -0.306 120.059 120.300 0.108 0.000 2.442 233 Y HA 0.340 4.881 4.550 -0.015 0.000 0.250 233 Y C 1.896 177.822 175.900 0.043 0.000 1.113 233 Y CA -0.458 57.726 58.100 0.140 0.000 1.273 233 Y CB 0.286 38.904 38.460 0.265 0.000 1.138 233 Y HN -0.067 nan 8.280 nan 0.000 0.522 234 I N 0.697 121.273 120.570 0.011 0.000 2.800 234 I HA -0.291 3.871 4.170 -0.015 0.000 0.266 234 I C 0.968 176.952 176.117 -0.222 0.000 1.249 234 I CA 1.300 62.361 61.300 -0.398 0.000 1.458 234 I CB 0.090 37.877 38.000 -0.356 0.000 1.093 234 I HN 0.305 nan 8.210 nan 0.000 0.466 235 N N 0.229 118.878 118.700 -0.084 0.000 2.220 235 N HA 0.040 4.771 4.740 -0.015 0.000 0.195 235 N C -0.169 175.333 175.510 -0.013 0.000 1.123 235 N CA 0.050 53.069 53.050 -0.052 0.000 0.874 235 N CB 0.085 38.545 38.487 -0.044 0.000 0.995 235 N HN 0.229 nan 8.380 nan 0.000 0.498 236 D N 1.375 121.791 120.400 0.027 0.000 2.419 236 D HA -0.042 4.590 4.640 -0.015 0.000 0.236 236 D C 0.608 176.943 176.300 0.057 0.000 1.165 236 D CA 0.484 54.521 54.000 0.062 0.000 0.882 236 D CB 1.076 41.960 40.800 0.141 0.000 1.201 236 D HN -0.077 nan 8.370 nan 0.000 0.443 237 K N 1.543 121.975 120.400 0.053 0.000 2.379 237 K HA 0.133 4.444 4.320 -0.015 0.000 0.284 237 K C -0.373 176.269 176.600 0.070 0.000 1.044 237 K CA -0.297 56.019 56.287 0.049 0.000 0.974 237 K CB 0.440 32.963 32.500 0.038 0.000 0.962 237 K HN 0.261 nan 8.250 nan 0.000 0.474 238 R N 3.278 123.821 120.500 0.072 0.000 2.255 238 R HA 0.096 4.427 4.340 -0.015 0.000 0.326 238 R C -0.710 175.638 176.300 0.080 0.000 0.986 238 R CA -0.808 55.348 56.100 0.093 0.000 0.847 238 R CB 1.251 31.620 30.300 0.114 0.000 1.111 238 R HN 0.386 nan 8.270 nan 0.000 0.452 239 Q N 3.336 123.184 119.800 0.079 0.000 2.571 239 Q HA 0.106 4.438 4.340 -0.015 0.000 0.222 239 Q C -0.833 175.224 176.000 0.095 0.000 1.167 239 Q CA -0.348 55.498 55.803 0.073 0.000 0.966 239 Q CB 0.456 29.227 28.738 0.057 0.000 1.274 239 Q HN 0.141 nan 8.270 nan 0.000 0.552 240 K N 2.724 123.201 120.400 0.128 0.000 2.451 240 K HA 0.079 4.390 4.320 -0.015 0.000 0.280 240 K C -0.212 176.516 176.600 0.213 0.000 1.020 240 K CA 0.335 56.742 56.287 0.200 0.000 1.008 240 K CB 0.420 33.106 32.500 0.309 0.000 0.917 240 K HN 0.662 nan 8.250 nan 0.000 0.478 241 E N 1.815 122.088 120.200 0.120 0.000 2.259 241 E HA 0.260 4.601 4.350 -0.015 0.000 0.257 241 E C -0.488 175.975 176.600 -0.228 0.000 0.998 241 E CA -0.974 55.430 56.400 0.006 0.000 0.866 241 E CB 1.226 30.914 29.700 -0.020 0.000 1.220 241 E HN 0.168 nan 8.360 nan 0.000 0.415 242 K N 1.552 121.669 120.400 -0.472 0.000 2.155 242 K HA 0.288 4.599 4.320 -0.015 0.000 0.240 242 K C -0.646 175.755 176.600 -0.332 0.000 1.193 242 K CA 0.182 55.846 56.287 -1.037 0.000 1.104 242 K CB -0.415 31.157 32.500 -1.546 0.000 1.558 242 K HN 0.266 nan 8.250 nan 0.000 0.313 243 I N 3.239 123.810 120.570 0.002 0.000 2.436 243 I HA 0.318 4.479 4.170 -0.015 0.000 0.289 243 I C -0.136 176.118 176.117 0.228 0.000 1.010 243 I CA -0.881 60.516 61.300 0.161 0.000 1.098 243 I CB 1.854 39.895 38.000 0.069 0.000 1.266 243 I HN 0.215 nan 8.210 nan 0.000 0.434 244 I N 6.793 127.479 120.570 0.193 0.000 2.297 244 I HA 0.203 4.364 4.170 -0.015 0.000 0.291 244 I C -0.504 175.628 176.117 0.024 0.000 1.033 244 I CA -0.559 60.751 61.300 0.016 0.000 1.253 244 I CB 1.197 39.105 38.000 -0.153 0.000 1.396 244 I HN 0.329 nan 8.210 nan 0.000 0.476 245 L N 8.971 130.212 121.223 0.029 0.000 2.257 245 L HA 0.426 4.757 4.340 -0.015 0.000 0.290 245 L C -0.374 176.536 176.870 0.066 0.000 1.044 245 L CA -0.143 54.735 54.840 0.063 0.000 0.810 245 L CB 1.228 43.336 42.059 0.082 0.000 1.193 245 L HN 0.259 nan 8.230 nan 0.000 0.425 246 V N 5.593 125.559 119.914 0.087 0.000 2.435 246 V HA 0.181 4.292 4.120 -0.015 0.000 0.290 246 V C -0.667 175.533 176.094 0.177 0.000 1.030 246 V CA -0.679 61.683 62.300 0.103 0.000 0.881 246 V CB 1.144 33.013 31.823 0.077 0.000 0.983 246 V HN 0.598 nan 8.190 nan 0.000 0.445 247 Y N 4.029 124.369 120.300 0.067 0.000 2.627 247 Y HA 0.572 5.113 4.550 -0.015 0.000 0.347 247 Y C 0.767 176.736 175.900 0.116 0.000 1.099 247 Y CA -0.585 57.558 58.100 0.072 0.000 1.408 247 Y CB 0.310 38.798 38.460 0.048 0.000 1.247 247 Y HN 0.683 nan 8.280 nan 0.000 0.506 248 G N 6.212 114.951 108.800 -0.102 0.000 2.347 248 G HA2 0.491 4.442 3.960 -0.015 0.000 0.314 248 G HA3 0.491 4.442 3.960 -0.015 0.000 0.314 248 G C -0.733 174.025 174.900 -0.236 0.000 1.126 248 G CA -0.942 44.206 45.100 0.079 0.000 0.929 248 G HN 0.645 nan 8.290 nan 0.000 0.441 249 R N 3.602 123.939 120.500 -0.271 0.000 2.576 249 R HA 0.186 4.517 4.340 -0.015 0.000 0.283 249 R C -2.172 173.918 176.300 -0.350 0.000 1.493 249 R CA -1.496 54.394 56.100 -0.350 0.000 1.170 249 R CB 2.593 32.707 30.300 -0.310 0.000 1.189 249 R HN 0.303 nan 8.270 nan 0.000 0.542 250 P HA -0.171 nan 4.420 nan 0.000 0.216 250 P C 0.899 178.063 177.300 -0.226 0.000 1.150 250 P CA 1.407 64.182 63.100 -0.541 0.000 0.843 250 P CB 0.405 31.684 31.700 -0.701 0.000 0.787 251 S N -1.240 114.335 115.700 -0.208 0.000 2.406 251 S HA -0.022 4.439 4.470 -0.015 0.000 0.228 251 S C 1.009 175.537 174.600 -0.120 0.000 1.020 251 S CA 0.668 58.786 58.200 -0.136 0.000 0.965 251 S CB -0.446 62.680 63.200 -0.122 0.000 0.798 251 S HN -0.045 nan 8.310 nan 0.000 0.488 252 V N 4.092 123.933 119.914 -0.122 0.000 2.258 252 V HA 0.187 4.298 4.120 -0.015 0.000 0.258 252 V C 0.872 176.926 176.094 -0.066 0.000 1.121 252 V CA -0.513 61.719 62.300 -0.113 0.000 0.942 252 V CB 0.644 32.406 31.823 -0.102 0.000 1.170 252 V HN 0.223 nan 8.190 nan 0.000 0.487 253 K N 2.944 123.305 120.400 -0.064 0.000 2.144 253 K HA -0.232 4.079 4.320 -0.015 0.000 0.209 253 K C 1.882 178.483 176.600 0.002 0.000 1.047 253 K CA 1.480 57.755 56.287 -0.021 0.000 0.927 253 K CB -0.222 32.265 32.500 -0.023 0.000 0.716 253 K HN 0.471 nan 8.250 nan 0.000 0.454 254 R N 0.627 121.118 120.500 -0.014 0.000 2.226 254 R HA -0.120 4.211 4.340 -0.015 0.000 0.246 254 R C 1.319 177.642 176.300 0.038 0.000 1.161 254 R CA 1.448 57.559 56.100 0.018 0.000 0.997 254 R CB -0.307 30.005 30.300 0.020 0.000 0.870 254 R HN 0.428 nan 8.270 nan 0.000 0.465 255 N N -0.493 118.238 118.700 0.053 0.000 2.280 255 N HA 0.126 4.857 4.740 -0.015 0.000 0.192 255 N C -0.075 175.493 175.510 0.095 0.000 1.109 255 N CA 0.357 53.468 53.050 0.101 0.000 0.855 255 N CB 0.827 39.395 38.487 0.134 0.000 0.974 255 N HN 0.099 nan 8.380 nan 0.000 0.482 256 A N 0.462 123.324 122.820 0.069 0.000 2.704 256 A HA -0.276 4.036 4.320 -0.015 0.000 0.299 256 A C 1.063 178.683 177.584 0.059 0.000 1.507 256 A CA 0.387 52.455 52.037 0.052 0.000 0.776 256 A CB -2.549 16.466 19.000 0.026 0.000 1.027 256 A HN 0.553 nan 8.150 nan 0.000 0.475 257 F N 1.455 121.369 119.950 -0.060 0.000 2.063 257 F HA -0.266 4.252 4.527 -0.016 0.000 0.298 257 F C 2.566 178.313 175.800 -0.088 0.000 1.109 257 F CA 3.417 61.360 58.000 -0.094 0.000 1.212 257 F CB -0.700 38.215 39.000 -0.142 0.000 0.973 257 F HN 0.646 nan 8.300 nan 0.000 0.480 258 T N -0.794 113.714 114.554 -0.077 0.000 2.788 258 T HA -0.239 4.102 4.350 -0.015 0.000 0.268 258 T C 1.918 176.509 174.700 -0.182 0.000 1.044 258 T CA 1.338 63.337 62.100 -0.167 0.000 1.139 258 T CB -1.085 67.769 68.868 -0.023 0.000 0.867 258 T HN 0.329 nan 8.240 nan 0.000 0.454 259 L N 1.060 122.215 121.223 -0.114 0.000 2.042 259 L HA 0.111 4.443 4.340 -0.015 0.000 0.210 259 L C 2.349 179.138 176.870 -0.135 0.000 1.076 259 L CA 1.409 56.191 54.840 -0.095 0.000 0.749 259 L CB -0.675 41.352 42.059 -0.053 0.000 0.893 259 L HN 0.323 nan 8.230 nan 0.000 0.432 260 I N -1.671 118.790 120.570 -0.181 0.000 2.226 260 I HA -0.265 3.896 4.170 -0.015 0.000 0.245 260 I C 2.314 178.276 176.117 -0.257 0.000 1.100 260 I CA 1.167 62.346 61.300 -0.201 0.000 1.374 260 I CB -0.391 37.491 38.000 -0.196 0.000 1.057 260 I HN 0.084 nan 8.210 nan 0.000 0.413 261 V N 0.581 120.255 119.914 -0.400 0.000 2.343 261 V HA -0.239 3.872 4.120 -0.015 0.000 0.247 261 V C 2.518 178.496 176.094 -0.194 0.000 1.051 261 V CA 1.684 63.768 62.300 -0.359 0.000 1.036 261 V CB -0.648 30.877 31.823 -0.497 0.000 0.654 261 V HN 0.395 nan 8.190 nan 0.000 0.451 262 E N 0.491 120.594 120.200 -0.162 0.000 2.058 262 E HA -0.209 4.132 4.350 -0.015 0.000 0.194 262 E C 2.402 178.961 176.600 -0.069 0.000 0.997 262 E CA 1.646 57.988 56.400 -0.096 0.000 0.801 262 E CB -0.576 29.076 29.700 -0.079 0.000 0.746 262 E HN 0.571 nan 8.360 nan 0.000 0.450 263 A N 1.239 124.012 122.820 -0.078 0.000 1.933 263 A HA -0.137 4.174 4.320 -0.015 0.000 0.218 263 A C 2.409 179.982 177.584 -0.019 0.000 1.175 263 A CA 1.020 53.026 52.037 -0.052 0.000 0.628 263 A CB -0.662 18.292 19.000 -0.076 0.000 0.814 263 A HN 0.166 nan 8.150 nan 0.000 0.444 264 L N -0.810 120.382 121.223 -0.051 0.000 2.017 264 L HA -0.231 4.101 4.340 -0.015 0.000 0.208 264 L C 2.622 179.539 176.870 0.078 0.000 1.073 264 L CA 1.900 56.741 54.840 0.002 0.000 0.745 264 L CB -0.540 41.485 42.059 -0.058 0.000 0.894 264 L HN 0.381 nan 8.230 nan 0.000 0.432 265 K N 0.230 120.636 120.400 0.010 0.000 2.044 265 K HA -0.202 4.109 4.320 -0.015 0.000 0.210 265 K C 2.026 178.641 176.600 0.025 0.000 1.049 265 K CA 1.512 57.803 56.287 0.007 0.000 0.927 265 K CB -0.244 32.240 32.500 -0.026 0.000 0.713 265 K HN 0.255 nan 8.250 nan 0.000 0.443 266 I N 0.227 120.814 120.570 0.028 0.000 2.179 266 I HA -0.285 3.876 4.170 -0.015 0.000 0.242 266 I C 2.278 178.430 176.117 0.059 0.000 1.088 266 I CA 1.147 62.465 61.300 0.030 0.000 1.357 266 I CB -0.320 37.694 38.000 0.023 0.000 1.051 266 I HN 0.105 nan 8.210 nan 0.000 0.409 267 F N 1.595 121.516 119.950 -0.048 0.000 2.065 267 F HA -0.243 4.275 4.527 -0.015 0.000 0.298 267 F C 2.392 178.205 175.800 0.021 0.000 1.112 267 F CA 1.761 59.733 58.000 -0.046 0.000 1.212 267 F CB -0.597 38.339 39.000 -0.107 0.000 0.975 267 F HN -0.238 nan 8.300 nan 0.000 0.476 268 V N 0.676 120.569 119.914 -0.035 0.000 2.469 268 V HA -0.312 3.799 4.120 -0.015 0.000 0.251 268 V C 2.402 178.416 176.094 -0.133 0.000 1.064 268 V CA 2.127 64.359 62.300 -0.113 0.000 1.066 268 V CB -0.650 31.191 31.823 0.030 0.000 0.667 268 V HN 0.458 nan 8.190 nan 0.000 0.461 269 Q N -0.195 119.555 119.800 -0.083 0.000 2.089 269 Q HA -0.042 4.289 4.340 -0.015 0.000 0.195 269 Q C 2.000 177.956 176.000 -0.074 0.000 0.963 269 Q CA 1.035 56.799 55.803 -0.065 0.000 0.834 269 Q CB -0.162 28.555 28.738 -0.035 0.000 0.906 269 Q HN 0.574 nan 8.270 nan 0.000 0.452 270 K N -0.484 119.874 120.400 -0.070 0.000 2.417 270 K HA 0.047 4.358 4.320 -0.015 0.000 0.196 270 K C -0.370 176.222 176.600 -0.014 0.000 1.023 270 K CA -0.136 56.129 56.287 -0.038 0.000 1.122 270 K CB 0.405 32.900 32.500 -0.009 0.000 0.850 270 K HN -0.006 nan 8.250 nan 0.000 0.521 271 Y N 1.027 121.145 120.300 -0.304 0.000 2.326 271 Y HA 0.139 4.680 4.550 -0.015 0.000 0.329 271 Y C 0.160 175.909 175.900 -0.251 0.000 0.973 271 Y CA -1.480 56.416 58.100 -0.341 0.000 1.162 271 Y CB 1.188 39.227 38.460 -0.701 0.000 1.147 271 Y HN -0.038 nan 8.280 nan 0.000 0.456 272 D N 3.531 123.635 120.400 -0.493 0.000 2.277 272 D HA -0.021 4.610 4.640 -0.015 0.000 0.208 272 D C 1.001 177.026 176.300 -0.457 0.000 0.962 272 D CA 1.023 54.801 54.000 -0.371 0.000 0.865 272 D CB 0.278 40.933 40.800 -0.243 0.000 0.939 272 D HN 0.616 nan 8.370 nan 0.000 0.510 273 R N 0.761 120.712 120.500 -0.915 0.000 2.391 273 R HA 0.088 4.419 4.340 -0.015 0.000 0.249 273 R C 1.885 178.118 176.300 -0.112 0.000 0.957 273 R CA 0.041 55.823 56.100 -0.531 0.000 1.093 273 R CB 0.124 30.158 30.300 -0.443 0.000 1.156 273 R HN 0.086 nan 8.270 nan 0.000 0.526 274 S N 1.633 117.251 115.700 -0.136 0.000 2.382 274 S HA -0.197 4.264 4.470 -0.015 0.000 0.228 274 S C 1.796 176.559 174.600 0.271 0.000 1.027 274 S CA 1.303 59.609 58.200 0.176 0.000 0.991 274 S CB -0.318 62.801 63.200 -0.134 0.000 0.823 274 S HN 0.435 nan 8.310 nan 0.000 0.469 275 N N 2.282 121.051 118.700 0.115 0.000 2.334 275 N HA -0.206 4.525 4.740 -0.015 0.000 0.187 275 N C 1.183 176.770 175.510 0.129 0.000 1.016 275 N CA 1.595 54.709 53.050 0.105 0.000 0.879 275 N CB -0.735 37.774 38.487 0.037 0.000 0.965 275 N HN 0.707 nan 8.380 nan 0.000 0.438 276 E N -1.054 119.248 120.200 0.169 0.000 2.285 276 E HA -0.025 4.317 4.350 -0.015 0.000 0.194 276 E C -0.343 176.223 176.600 -0.057 0.000 0.997 276 E CA 0.339 56.758 56.400 0.031 0.000 0.845 276 E CB -0.020 29.664 29.700 -0.027 0.000 0.782 276 E HN 0.396 nan 8.360 nan 0.000 0.491 277 W N 1.445 122.809 121.300 0.106 0.000 2.512 277 W HA 0.347 4.998 4.660 -0.014 0.000 0.335 277 W C 0.108 176.671 176.519 0.074 0.000 1.088 277 W CA -0.677 56.720 57.345 0.087 0.000 1.236 277 W CB 0.843 30.394 29.460 0.152 0.000 1.307 277 W HN -0.376 nan 8.180 nan 0.000 0.567 278 K N 2.980 123.529 120.400 0.248 0.000 2.183 278 K HA 0.503 4.814 4.320 -0.015 0.000 0.274 278 K C -0.658 176.056 176.600 0.189 0.000 1.009 278 K CA -0.537 55.855 56.287 0.175 0.000 0.888 278 K CB 0.938 33.495 32.500 0.093 0.000 1.078 278 K HN 0.333 nan 8.250 nan 0.000 0.459 279 I N 5.543 126.207 120.570 0.158 0.000 2.355 279 I HA 0.365 4.526 4.170 -0.015 0.000 0.288 279 I C -0.313 175.865 176.117 0.101 0.000 0.999 279 I CA -0.665 60.703 61.300 0.113 0.000 1.163 279 I CB 0.939 38.996 38.000 0.095 0.000 1.316 279 I HN 0.389 nan 8.210 nan 0.000 0.454 280 I N 4.481 125.103 120.570 0.086 0.000 2.509 280 I HA 0.300 4.461 4.170 -0.015 0.000 0.293 280 I C 0.020 176.193 176.117 0.094 0.000 1.020 280 I CA -0.481 60.869 61.300 0.082 0.000 1.088 280 I CB 2.238 40.279 38.000 0.068 0.000 1.267 280 I HN 0.479 nan 8.210 nan 0.000 0.430 281 S N 5.756 121.515 115.700 0.099 0.000 2.437 281 S HA 0.755 5.216 4.470 -0.015 0.000 0.305 281 S C -0.597 174.031 174.600 0.046 0.000 1.109 281 S CA -0.542 57.739 58.200 0.135 0.000 1.099 281 S CB 0.872 64.266 63.200 0.323 0.000 1.004 281 S HN 0.432 nan 8.310 nan 0.000 0.475 282 V N 2.279 122.221 119.914 0.046 0.000 3.074 282 V HA 1.030 5.141 4.120 -0.015 0.000 0.314 282 V C 0.993 177.013 176.094 -0.123 0.000 1.117 282 V CA 0.012 62.300 62.300 -0.021 0.000 1.014 282 V CB 0.811 32.654 31.823 0.033 0.000 1.057 282 V HN 1.247 nan 8.190 nan 0.000 0.438 283 G N 0.967 109.658 108.800 -0.182 0.000 2.799 283 G HA2 -0.108 3.843 3.960 -0.015 0.000 0.200 283 G HA3 -0.108 3.843 3.960 -0.015 0.000 0.200 283 G C 0.011 174.772 174.900 -0.232 0.000 1.206 283 G CA 0.380 45.300 45.100 -0.300 0.000 0.827 283 G HN 1.419 nan 8.290 nan 0.000 0.511 284 E N 0.440 120.515 120.200 -0.208 0.000 2.311 284 E HA 0.540 4.882 4.350 -0.015 0.000 0.281 284 E C -0.754 175.770 176.600 -0.128 0.000 0.905 284 E CA -0.825 55.481 56.400 -0.156 0.000 0.778 284 E CB 1.579 31.171 29.700 -0.179 0.000 1.240 284 E HN 0.169 nan 8.360 nan 0.000 0.410 285 K N 2.811 123.131 120.400 -0.133 0.000 2.484 285 K HA 0.084 4.395 4.320 -0.015 0.000 0.280 285 K C -1.087 175.441 176.600 -0.119 0.000 1.013 285 K CA 0.830 57.018 56.287 -0.164 0.000 1.029 285 K CB 0.074 32.503 32.500 -0.119 0.000 0.902 285 K HN 0.623 nan 8.250 nan 0.000 0.481 286 H N 0.055 119.055 119.070 -0.118 0.000 2.990 286 H HA 0.508 5.055 4.556 -0.015 0.000 0.343 286 H C -1.087 174.217 175.328 -0.040 0.000 1.270 286 H CA -1.332 54.646 56.048 -0.116 0.000 1.118 286 H CB 0.427 30.056 29.762 -0.220 0.000 1.861 286 H HN 0.314 nan 8.280 nan 0.000 0.544 287 K N 0.797 121.296 120.400 0.164 0.000 2.469 287 K HA 0.099 4.410 4.320 -0.015 0.000 0.274 287 K C -0.752 175.986 176.600 0.231 0.000 0.983 287 K CA 0.082 56.449 56.287 0.132 0.000 0.974 287 K CB 0.055 32.624 32.500 0.115 0.000 0.913 287 K HN 0.571 nan 8.250 nan 0.000 0.493 288 D N 2.105 122.588 120.400 0.139 0.000 2.424 288 D HA 0.124 4.755 4.640 -0.015 0.000 0.244 288 D C -0.152 176.307 176.300 0.265 0.000 1.134 288 D CA 0.346 54.458 54.000 0.188 0.000 0.881 288 D CB 0.338 41.200 40.800 0.103 0.000 1.191 288 D HN 0.297 nan 8.370 nan 0.000 0.445 289 I N 1.698 122.441 120.570 0.288 0.000 2.389 289 I HA 0.360 4.521 4.170 -0.015 0.000 0.288 289 I C 0.172 176.336 176.117 0.079 0.000 0.999 289 I CA -1.055 60.361 61.300 0.193 0.000 1.129 289 I CB 1.690 39.787 38.000 0.161 0.000 1.288 289 I HN 0.300 nan 8.210 nan 0.000 0.444 290 A N 7.068 129.863 122.820 -0.042 0.000 2.450 290 A HA 0.452 4.763 4.320 -0.015 0.000 0.255 290 A C 0.626 178.101 177.584 -0.181 0.000 1.096 290 A CA -0.038 51.793 52.037 -0.343 0.000 0.778 290 A CB 0.237 19.064 19.000 -0.288 0.000 1.031 290 A HN 0.879 nan 8.150 nan 0.000 0.494 291 L N 2.299 123.410 121.223 -0.187 0.000 2.693 291 L HA 0.423 4.754 4.340 -0.015 0.000 0.235 291 L C 1.036 177.866 176.870 -0.067 0.000 1.127 291 L CA 0.524 55.316 54.840 -0.081 0.000 0.914 291 L CB -0.519 41.527 42.059 -0.022 0.000 1.193 291 L HN 1.111 nan 8.230 nan 0.000 0.502 292 G N 0.454 109.193 108.800 -0.102 0.000 2.587 292 G HA2 -0.131 3.820 3.960 -0.015 0.000 0.686 292 G HA3 -0.131 3.820 3.960 -0.015 0.000 0.686 292 G C 0.002 174.874 174.900 -0.048 0.000 1.236 292 G CA -0.536 44.526 45.100 -0.065 0.000 0.820 292 G HN 0.157 nan 8.290 nan 0.000 0.645 293 K N -0.934 119.449 120.400 -0.029 0.000 3.088 293 K HA -0.177 4.134 4.320 -0.015 0.000 0.273 293 K C 1.670 178.275 176.600 0.007 0.000 1.111 293 K CA 1.958 58.239 56.287 -0.010 0.000 0.803 293 K CB -1.484 31.009 32.500 -0.011 0.000 1.226 293 K HN 2.717 nan 8.250 nan 0.000 0.485 294 G N 0.016 108.815 108.800 -0.001 0.000 2.189 294 G HA2 -0.329 3.622 3.960 -0.015 0.000 0.267 294 G HA3 -0.329 3.622 3.960 -0.015 0.000 0.267 294 G C 0.312 175.271 174.900 0.097 0.000 0.975 294 G CA 0.595 45.729 45.100 0.057 0.000 0.644 294 G HN 0.417 nan 8.290 nan 0.000 0.537 295 I N 0.893 121.475 120.570 0.020 0.000 2.474 295 I HA 0.436 4.597 4.170 -0.015 0.000 0.287 295 I C 0.584 176.669 176.117 -0.053 0.000 1.048 295 I CA -0.468 60.874 61.300 0.070 0.000 1.383 295 I CB 0.739 38.788 38.000 0.082 0.000 1.412 295 I HN 0.090 nan 8.210 nan 0.000 0.531 296 H N 4.337 123.450 119.070 0.071 0.000 2.622 296 H HA 0.401 4.948 4.556 -0.015 0.000 0.363 296 H C -0.837 174.541 175.328 0.083 0.000 1.151 296 H CA -0.763 55.328 56.048 0.071 0.000 1.184 296 H CB 1.977 31.775 29.762 0.060 0.000 1.643 296 H HN 0.364 nan 8.280 nan 0.000 0.531 297 L N 2.883 124.222 121.223 0.194 0.000 2.295 297 L HA 0.278 4.609 4.340 -0.015 0.000 0.288 297 L C -0.758 176.237 176.870 0.208 0.000 1.079 297 L CA -0.041 54.908 54.840 0.183 0.000 0.830 297 L CB -0.524 41.638 42.059 0.171 0.000 1.200 297 L HN 0.604 nan 8.230 nan 0.000 0.438 298 N N 2.884 121.669 118.700 0.142 0.000 2.434 298 N HA 0.302 5.033 4.740 -0.015 0.000 0.272 298 N C -0.689 174.818 175.510 -0.004 0.000 1.040 298 N CA -0.376 52.716 53.050 0.069 0.000 0.956 298 N CB 1.232 39.747 38.487 0.047 0.000 1.108 298 N HN 0.609 nan 8.380 nan 0.000 0.481 299 S N 2.258 117.876 115.700 -0.136 0.000 2.499 299 S HA 0.289 4.750 4.470 -0.015 0.000 0.279 299 S C 0.735 175.227 174.600 -0.181 0.000 1.219 299 S CA -0.687 57.325 58.200 -0.313 0.000 1.062 299 S CB 0.293 63.017 63.200 -0.794 0.000 0.978 299 S HN 0.519 nan 8.310 nan 0.000 0.489 300 L N 4.613 125.758 121.223 -0.130 0.000 2.616 300 L HA 0.340 4.671 4.340 -0.015 0.000 0.229 300 L C 1.577 178.386 176.870 -0.101 0.000 1.110 300 L CA 0.261 55.050 54.840 -0.085 0.000 0.884 300 L CB -0.942 41.095 42.059 -0.036 0.000 1.115 300 L HN 1.034 nan 8.230 nan 0.000 0.481 301 G N 1.328 110.042 108.800 -0.144 0.000 2.528 301 G HA2 -0.348 3.603 3.960 -0.015 0.000 0.262 301 G HA3 -0.348 3.603 3.960 -0.015 0.000 0.262 301 G C -0.028 174.802 174.900 -0.116 0.000 1.200 301 G CA -0.149 44.870 45.100 -0.135 0.000 0.951 301 G HN 0.196 nan 8.290 nan 0.000 0.566 302 K N 0.826 121.164 120.400 -0.103 0.000 2.250 302 K HA 0.521 4.832 4.320 -0.015 0.000 0.280 302 K C 0.731 177.281 176.600 -0.083 0.000 1.098 302 K CA -0.458 55.766 56.287 -0.105 0.000 0.916 302 K CB -0.232 32.216 32.500 -0.086 0.000 1.209 302 K HN 0.425 nan 8.250 nan 0.000 0.461 303 L N 3.264 124.436 121.223 -0.084 0.000 2.467 303 L HA 0.068 4.400 4.340 -0.015 0.000 0.270 303 L C 1.106 177.963 176.870 -0.022 0.000 1.205 303 L CA -0.245 54.575 54.840 -0.033 0.000 0.828 303 L CB 0.626 42.698 42.059 0.021 0.000 1.101 303 L HN 0.727 nan 8.230 nan 0.000 0.479 304 T N -0.887 113.666 114.554 -0.001 0.000 2.906 304 T HA -0.017 4.324 4.350 -0.015 0.000 0.320 304 T C 1.219 175.943 174.700 0.039 0.000 1.088 304 T CA -0.756 61.350 62.100 0.010 0.000 1.120 304 T CB 0.682 69.556 68.868 0.011 0.000 1.000 304 T HN 0.363 nan 8.240 nan 0.000 0.550 305 L N 1.357 122.610 121.223 0.050 0.000 2.129 305 L HA -0.055 4.276 4.340 -0.015 0.000 0.212 305 L C 2.489 179.347 176.870 -0.021 0.000 1.087 305 L CA 1.768 56.660 54.840 0.086 0.000 0.757 305 L CB -1.583 40.534 42.059 0.096 0.000 0.896 305 L HN 0.788 nan 8.230 nan 0.000 0.434 306 E N -0.786 119.381 120.200 -0.055 0.000 2.028 306 E HA -0.151 4.190 4.350 -0.015 0.000 0.190 306 E C 1.938 178.411 176.600 -0.212 0.000 0.984 306 E CA 1.168 57.448 56.400 -0.200 0.000 0.800 306 E CB -0.294 29.396 29.700 -0.017 0.000 0.758 306 E HN 0.366 nan 8.360 nan 0.000 0.448 307 D N -0.289 120.069 120.400 -0.071 0.000 2.104 307 D HA -0.187 4.444 4.640 -0.015 0.000 0.194 307 D C 1.812 178.096 176.300 -0.027 0.000 0.994 307 D CA 0.937 54.913 54.000 -0.040 0.000 0.830 307 D CB -0.434 40.366 40.800 -0.001 0.000 0.959 307 D HN 0.145 nan 8.370 nan 0.000 0.452 308 Y N 1.762 121.974 120.300 -0.147 0.000 2.114 308 Y HA -0.248 4.293 4.550 -0.015 0.000 0.282 308 Y C 2.241 177.981 175.900 -0.267 0.000 1.165 308 Y CA 1.524 59.528 58.100 -0.160 0.000 1.148 308 Y CB -0.770 37.616 38.460 -0.124 0.000 0.972 308 Y HN -0.042 nan 8.280 nan 0.000 0.504 309 A N -0.198 122.346 122.820 -0.460 0.000 1.902 309 A HA -0.248 4.063 4.320 -0.015 0.000 0.217 309 A C 2.040 179.356 177.584 -0.447 0.000 1.181 309 A CA 2.078 53.703 52.037 -0.685 0.000 0.623 309 A CB -1.230 17.267 19.000 -0.838 0.000 0.818 309 A HN 0.626 nan 8.150 nan 0.000 0.443 310 D N -0.793 119.427 120.400 -0.301 0.000 2.084 310 D HA -0.172 4.459 4.640 -0.015 0.000 0.194 310 D C 1.787 178.032 176.300 -0.092 0.000 0.990 310 D CA 1.454 55.379 54.000 -0.125 0.000 0.826 310 D CB -0.190 40.567 40.800 -0.072 0.000 0.971 310 D HN 0.212 nan 8.370 nan 0.000 0.453 311 L N 0.308 121.468 121.223 -0.105 0.000 2.042 311 L HA -0.069 4.262 4.340 -0.015 0.000 0.210 311 L C 2.116 178.929 176.870 -0.096 0.000 1.076 311 L CA 1.479 56.284 54.840 -0.058 0.000 0.749 311 L CB -0.745 41.312 42.059 -0.003 0.000 0.893 311 L HN 0.261 nan 8.230 nan 0.000 0.432 312 L N -0.735 120.328 121.223 -0.267 0.000 2.042 312 L HA -0.266 4.065 4.340 -0.015 0.000 0.210 312 L C 2.588 179.433 176.870 -0.041 0.000 1.076 312 L CA 1.584 56.236 54.840 -0.313 0.000 0.749 312 L CB -0.482 41.034 42.059 -0.904 0.000 0.893 312 L HN 0.259 nan 8.230 nan 0.000 0.432 313 K N -0.381 120.041 120.400 0.036 0.000 2.097 313 K HA -0.151 4.160 4.320 -0.015 0.000 0.206 313 K C 2.166 178.838 176.600 0.119 0.000 1.049 313 K CA 1.231 57.625 56.287 0.177 0.000 0.933 313 K CB -0.087 32.525 32.500 0.186 0.000 0.717 313 K HN 0.296 nan 8.250 nan 0.000 0.442 314 R N 0.402 120.944 120.500 0.070 0.000 2.200 314 R HA 0.087 4.418 4.340 -0.015 0.000 0.208 314 R C 0.550 176.896 176.300 0.076 0.000 1.033 314 R CA 0.138 56.279 56.100 0.069 0.000 1.000 314 R CB 0.283 30.610 30.300 0.043 0.000 0.906 314 R HN -0.056 nan 8.270 nan 0.000 0.462 315 S N -0.207 115.534 115.700 0.068 0.000 2.584 315 S HA 0.110 4.571 4.470 -0.015 0.000 0.273 315 S C 0.896 175.566 174.600 0.117 0.000 1.311 315 S CA -0.496 57.749 58.200 0.075 0.000 1.034 315 S CB 1.731 64.963 63.200 0.054 0.000 0.939 315 S HN 0.309 nan 8.310 nan 0.000 0.513 316 S N 0.954 116.733 115.700 0.131 0.000 2.575 316 S HA 0.376 4.837 4.470 -0.015 0.000 0.230 316 S C 0.208 174.901 174.600 0.156 0.000 1.062 316 S CA -0.257 58.064 58.200 0.202 0.000 0.913 316 S CB -0.070 63.298 63.200 0.281 0.000 0.837 316 S HN 0.574 nan 8.310 nan 0.000 0.487 317 I N 1.695 122.320 120.570 0.093 0.000 2.509 317 I HA 0.679 4.840 4.170 -0.015 0.000 0.293 317 I C -0.146 175.955 176.117 -0.027 0.000 1.020 317 I CA -0.908 60.386 61.300 -0.011 0.000 1.088 317 I CB 2.123 40.022 38.000 -0.168 0.000 1.267 317 I HN 0.304 nan 8.210 nan 0.000 0.430 318 G N 6.474 115.251 108.800 -0.039 0.000 2.566 318 G HA2 0.772 4.723 3.960 -0.015 0.000 0.311 318 G HA3 0.772 4.723 3.960 -0.015 0.000 0.311 318 G C -1.107 173.763 174.900 -0.050 0.000 1.322 318 G CA -0.409 44.677 45.100 -0.023 0.000 0.969 318 G HN 0.459 nan 8.290 nan 0.000 0.490 319 I N 1.414 121.964 120.570 -0.032 0.000 2.389 319 I HA 0.530 4.692 4.170 -0.015 0.000 0.288 319 I C -0.170 175.967 176.117 0.033 0.000 0.999 319 I CA -0.665 60.614 61.300 -0.036 0.000 1.129 319 I CB 2.154 40.109 38.000 -0.073 0.000 1.288 319 I HN 0.413 nan 8.210 nan 0.000 0.444 320 S N 7.501 123.211 115.700 0.017 0.000 2.720 320 S HA 0.654 5.115 4.470 -0.015 0.000 0.278 320 S C -1.113 173.490 174.600 0.006 0.000 1.172 320 S CA -0.491 57.743 58.200 0.056 0.000 1.019 320 S CB 0.835 64.024 63.200 -0.019 0.000 1.049 320 S HN 0.474 nan 8.310 nan 0.000 0.483 321 L N 4.252 125.508 121.223 0.055 0.000 2.346 321 L HA 0.750 5.081 4.340 -0.015 0.000 0.276 321 L C -0.553 176.327 176.870 0.016 0.000 1.006 321 L CA -0.788 54.061 54.840 0.015 0.000 0.817 321 L CB 1.938 44.011 42.059 0.023 0.000 1.272 321 L HN 0.628 nan 8.230 nan 0.000 0.421 322 M N 5.165 124.740 119.600 -0.041 0.000 2.031 322 M HA 0.409 4.880 4.480 -0.015 0.000 0.273 322 M C -1.169 175.079 176.300 -0.086 0.000 0.904 322 M CA -0.371 54.886 55.300 -0.072 0.000 0.963 322 M CB 0.832 33.321 32.600 -0.184 0.000 1.707 322 M HN 0.247 nan 8.290 nan 0.000 0.427 323 I N 3.362 123.907 120.570 -0.042 0.000 2.349 323 I HA 0.372 4.533 4.170 -0.015 0.000 0.302 323 I C 0.125 176.055 176.117 -0.311 0.000 1.180 323 I CA 0.286 61.548 61.300 -0.062 0.000 1.405 323 I CB -1.907 36.115 38.000 0.037 0.000 1.474 323 I HN 0.807 nan 8.210 nan 0.000 0.632 324 S N 7.762 123.088 115.700 -0.623 0.000 2.680 324 S HA 0.380 4.841 4.470 -0.015 0.000 0.284 324 S C -2.421 171.787 174.600 -0.654 0.000 1.055 324 S CA -0.623 57.142 58.200 -0.726 0.000 0.849 324 S CB 1.890 65.014 63.200 -0.127 0.000 1.068 324 S HN 0.220 nan 8.310 nan 0.000 0.453 325 P HA 0.011 nan 4.420 nan 0.000 0.223 325 P C 0.294 177.520 177.300 -0.123 0.000 1.151 325 P CA 0.920 63.853 63.100 -0.278 0.000 0.787 325 P CB -0.673 30.663 31.700 -0.606 0.000 0.788 326 H N -0.114 118.857 119.070 -0.165 0.000 2.582 326 H HA 0.457 5.004 4.556 -0.015 0.000 0.345 326 H C -2.581 172.698 175.328 -0.082 0.000 1.104 326 H CA -2.464 53.544 56.048 -0.066 0.000 1.390 326 H CB -0.093 29.673 29.762 0.007 0.000 1.461 326 H HN -0.133 nan 8.280 nan 0.000 0.551 327 P HA 0.107 nan 4.420 nan 0.000 0.275 327 P C -0.667 176.427 177.300 -0.344 0.000 1.227 327 P CA -0.346 62.525 63.100 -0.382 0.000 0.781 327 P CB 1.235 32.722 31.700 -0.355 0.000 0.906 328 S N 1.482 116.984 115.700 -0.331 0.000 2.745 328 S HA 0.391 4.852 4.470 -0.015 0.000 0.292 328 S C 0.488 175.071 174.600 -0.029 0.000 1.133 328 S CA -0.353 57.794 58.200 -0.088 0.000 0.998 328 S CB 0.520 63.628 63.200 -0.154 0.000 1.087 328 S HN 0.360 nan 8.310 nan 0.000 0.551 329 Y N 0.740 120.999 120.300 -0.068 0.000 2.231 329 Y HA 0.140 4.680 4.550 -0.015 0.000 0.294 329 Y C -0.866 174.993 175.900 -0.068 0.000 1.120 329 Y CA 0.527 58.624 58.100 -0.005 0.000 1.141 329 Y CB -1.448 37.082 38.460 0.116 0.000 1.022 329 Y HN 0.483 nan 8.280 nan 0.000 0.523 330 P HA -0.175 nan 4.420 nan 0.000 0.216 330 P C -1.503 175.754 177.300 -0.072 0.000 1.154 330 P CA 2.184 65.223 63.100 -0.101 0.000 0.865 330 P CB -1.140 30.232 31.700 -0.547 0.000 0.789 331 P HA -0.105 nan 4.420 nan 0.000 0.218 331 P C 1.467 178.688 177.300 -0.133 0.000 1.149 331 P CA 1.236 64.253 63.100 -0.139 0.000 0.817 331 P CB -0.516 31.067 31.700 -0.195 0.000 0.785 332 L N -0.718 120.405 121.223 -0.167 0.000 2.072 332 L HA -0.097 4.234 4.340 -0.015 0.000 0.205 332 L C 2.354 179.262 176.870 0.064 0.000 1.079 332 L CA 1.422 56.145 54.840 -0.195 0.000 0.752 332 L CB -1.025 40.675 42.059 -0.598 0.000 0.906 332 L HN -0.005 nan 8.230 nan 0.000 0.436 333 E N 0.344 120.634 120.200 0.150 0.000 2.051 333 E HA -0.227 4.114 4.350 -0.015 0.000 0.192 333 E C 2.286 179.042 176.600 0.260 0.000 0.991 333 E CA 1.379 57.970 56.400 0.318 0.000 0.799 333 E CB -0.203 29.664 29.700 0.278 0.000 0.748 333 E HN 0.425 nan 8.360 nan 0.000 0.449 334 M N 0.756 120.416 119.600 0.099 0.000 2.080 334 M HA -0.204 4.268 4.480 -0.015 0.000 0.260 334 M C 2.570 178.899 176.300 0.049 0.000 1.068 334 M CA 1.696 57.030 55.300 0.057 0.000 1.109 334 M CB -0.383 32.227 32.600 0.016 0.000 1.342 334 M HN 0.155 nan 8.290 nan 0.000 0.405 335 A N -0.534 122.236 122.820 -0.085 0.000 1.908 335 A HA -0.210 4.101 4.320 -0.015 0.000 0.218 335 A C 1.619 178.938 177.584 -0.442 0.000 1.181 335 A CA 1.868 53.683 52.037 -0.370 0.000 0.627 335 A CB -1.244 17.374 19.000 -0.637 0.000 0.818 335 A HN 0.565 nan 8.150 nan 0.000 0.445 336 H N -2.964 116.033 119.070 -0.121 0.000 2.556 336 H HA 0.157 4.704 4.556 -0.015 0.000 0.268 336 H C 0.320 175.625 175.328 -0.038 0.000 0.996 336 H CA 0.715 56.761 56.048 -0.002 0.000 1.157 336 H CB -0.095 29.757 29.762 0.150 0.000 1.355 336 H HN 0.545 nan 8.280 nan 0.000 0.597 337 F N -0.879 119.102 119.950 0.052 0.000 2.668 337 F HA 0.275 4.793 4.527 -0.015 0.000 0.301 337 F C 1.397 177.213 175.800 0.028 0.000 1.106 337 F CA 0.178 58.202 58.000 0.040 0.000 1.289 337 F CB 1.012 40.011 39.000 -0.003 0.000 1.006 337 F HN 0.177 nan 8.300 nan 0.000 0.535 338 G N 0.881 109.750 108.800 0.115 0.000 2.136 338 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.242 338 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.242 338 G C -0.194 174.771 174.900 0.109 0.000 0.989 338 G CA -0.359 44.800 45.100 0.098 0.000 0.682 338 G HN 0.148 nan 8.290 nan 0.000 0.522 339 L N 0.615 121.890 121.223 0.087 0.000 2.350 339 L HA 0.593 4.924 4.340 -0.015 0.000 0.275 339 L C 1.003 177.896 176.870 0.039 0.000 1.099 339 L CA -0.674 54.212 54.840 0.077 0.000 0.808 339 L CB 0.799 42.893 42.059 0.057 0.000 1.149 339 L HN 0.031 nan 8.230 nan 0.000 0.442 340 R N 2.101 122.635 120.500 0.057 0.000 2.248 340 R HA 0.356 4.687 4.340 -0.015 0.000 0.328 340 R C -1.087 175.204 176.300 -0.016 0.000 1.067 340 R CA -0.381 55.734 56.100 0.026 0.000 0.924 340 R CB 0.700 31.026 30.300 0.043 0.000 1.013 340 R HN 0.308 nan 8.270 nan 0.000 0.454 341 V N 6.052 125.945 119.914 -0.035 0.000 2.370 341 V HA 0.376 4.487 4.120 -0.015 0.000 0.283 341 V C 0.785 176.841 176.094 -0.063 0.000 1.023 341 V CA -0.682 61.586 62.300 -0.054 0.000 0.857 341 V CB 1.719 33.501 31.823 -0.069 0.000 0.985 341 V HN 0.562 nan 8.190 nan 0.000 0.443 342 I N 4.411 124.936 120.570 -0.075 0.000 2.352 342 I HA 0.444 4.606 4.170 -0.015 0.000 0.290 342 I C 0.433 176.507 176.117 -0.071 0.000 1.036 342 I CA 0.567 61.819 61.300 -0.079 0.000 1.336 342 I CB 1.406 39.344 38.000 -0.103 0.000 1.407 342 I HN 0.683 nan 8.210 nan 0.000 0.497 343 T N 5.459 119.970 114.554 -0.070 0.000 2.841 343 T HA 0.338 4.679 4.350 -0.015 0.000 0.296 343 T C -1.094 173.569 174.700 -0.062 0.000 1.166 343 T CA -0.878 61.178 62.100 -0.073 0.000 1.007 343 T CB 1.467 70.273 68.868 -0.103 0.000 1.253 343 T HN 0.725 nan 8.240 nan 0.000 0.511 344 N N 1.769 120.437 118.700 -0.054 0.000 2.487 344 N HA 0.320 5.051 4.740 -0.015 0.000 0.292 344 N C -0.726 174.767 175.510 -0.027 0.000 1.108 344 N CA -0.721 52.312 53.050 -0.028 0.000 0.956 344 N CB 1.644 40.133 38.487 0.003 0.000 1.176 344 N HN 0.612 nan 8.380 nan 0.000 0.484 345 K N 1.049 121.441 120.400 -0.014 0.000 2.144 345 K HA 0.141 4.452 4.320 -0.015 0.000 0.270 345 K C -1.616 175.016 176.600 0.053 0.000 1.005 345 K CA -0.502 55.781 56.287 -0.005 0.000 0.932 345 K CB 0.550 33.036 32.500 -0.023 0.000 1.021 345 K HN 0.649 nan 8.250 nan 0.000 0.462 346 Y N 4.613 124.878 120.300 -0.059 0.000 2.317 346 Y HA 0.123 4.663 4.550 -0.017 0.000 0.325 346 Y C -0.105 175.789 175.900 -0.009 0.000 1.066 346 Y CA -0.202 57.873 58.100 -0.041 0.000 1.203 346 Y CB 0.540 38.959 38.460 -0.067 0.000 1.127 346 Y HN 1.034 nan 8.280 nan 0.000 0.451 347 E N 1.343 121.413 120.200 -0.217 0.000 3.365 347 E HA -0.438 3.903 4.350 -0.015 0.000 0.433 347 E C 0.819 177.447 176.600 0.047 0.000 1.581 347 E CA 1.975 58.344 56.400 -0.052 0.000 1.316 347 E CB -0.796 28.972 29.700 0.113 0.000 1.452 347 E HN 0.846 nan 8.360 nan 0.000 0.452 348 N N 2.656 121.432 118.700 0.127 0.000 2.409 348 N HA -0.093 4.638 4.740 -0.015 0.000 0.179 348 N C 0.822 176.387 175.510 0.093 0.000 1.032 348 N CA 0.855 53.965 53.050 0.099 0.000 0.898 348 N CB -0.100 38.453 38.487 0.110 0.000 0.971 348 N HN 0.245 nan 8.380 nan 0.000 0.441 349 K N 1.181 121.636 120.400 0.091 0.000 2.378 349 K HA -0.005 4.306 4.320 -0.015 0.000 0.288 349 K C -1.228 175.366 176.600 -0.010 0.000 1.057 349 K CA -0.091 56.208 56.287 0.021 0.000 0.971 349 K CB 0.314 32.794 32.500 -0.034 0.000 0.975 349 K HN -0.108 nan 8.250 nan 0.000 0.475 350 D N 5.853 126.243 120.400 -0.016 0.000 2.364 350 D HA 0.110 4.741 4.640 -0.015 0.000 0.251 350 D C 0.750 177.023 176.300 -0.045 0.000 1.282 350 D CA -0.394 53.594 54.000 -0.019 0.000 0.927 350 D CB 0.607 41.428 40.800 0.035 0.000 1.267 350 D HN 0.581 nan 8.370 nan 0.000 0.531 351 L N 1.423 122.524 121.223 -0.202 0.000 2.450 351 L HA -0.091 4.240 4.340 -0.015 0.000 0.224 351 L C 2.205 179.068 176.870 -0.012 0.000 1.149 351 L CA 0.928 55.577 54.840 -0.318 0.000 0.816 351 L CB -0.421 41.386 42.059 -0.419 0.000 0.932 351 L HN 0.310 nan 8.230 nan 0.000 0.449 352 S N -0.664 115.050 115.700 0.023 0.000 2.507 352 S HA -0.088 4.373 4.470 -0.015 0.000 0.235 352 S C 1.429 176.101 174.600 0.121 0.000 0.988 352 S CA 0.802 59.038 58.200 0.061 0.000 0.944 352 S CB -0.270 62.949 63.200 0.030 0.000 0.762 352 S HN 0.488 nan 8.310 nan 0.000 0.526 353 N N -0.255 118.567 118.700 0.203 0.000 2.325 353 N HA 0.139 4.870 4.740 -0.015 0.000 0.182 353 N C 0.464 176.151 175.510 0.296 0.000 1.088 353 N CA 0.365 53.547 53.050 0.220 0.000 0.879 353 N CB -0.294 38.322 38.487 0.215 0.000 0.983 353 N HN 0.521 nan 8.380 nan 0.000 0.471 354 W N 0.575 121.893 121.300 0.031 0.000 2.494 354 W HA 0.166 4.817 4.660 -0.015 0.000 0.286 354 W C 0.980 177.527 176.519 0.047 0.000 1.218 354 W CA 0.678 58.050 57.345 0.046 0.000 1.313 354 W CB -0.052 29.430 29.460 0.036 0.000 1.105 354 W HN 0.015 nan 8.180 nan 0.000 0.561 355 H N -1.044 118.120 119.070 0.157 0.000 3.029 355 H HA 0.115 4.662 4.556 -0.015 0.000 0.358 355 H C 1.146 176.472 175.328 -0.002 0.000 1.129 355 H CA 0.401 56.457 56.048 0.013 0.000 1.230 355 H CB 1.706 31.414 29.762 -0.090 0.000 1.827 355 H HN -0.098 nan 8.280 nan 0.000 0.530 356 S N 2.888 118.575 115.700 -0.022 0.000 2.419 356 S HA -0.150 4.311 4.470 -0.015 0.000 0.233 356 S C 1.138 175.834 174.600 0.160 0.000 1.016 356 S CA 1.203 59.433 58.200 0.050 0.000 0.974 356 S CB 0.092 63.265 63.200 -0.045 0.000 0.786 356 S HN 0.554 nan 8.310 nan 0.000 0.492 357 N N 1.320 120.241 118.700 0.369 0.000 2.459 357 N HA 0.226 4.958 4.740 -0.015 0.000 0.181 357 N C 0.202 175.743 175.510 0.052 0.000 1.046 357 N CA 0.400 53.544 53.050 0.156 0.000 0.904 357 N CB -0.367 38.150 38.487 0.051 0.000 0.964 357 N HN 0.540 nan 8.380 nan 0.000 0.444 358 I N 0.866 121.472 120.570 0.061 0.000 2.395 358 I HA 0.091 4.252 4.170 -0.015 0.000 0.289 358 I C 0.007 176.126 176.117 0.003 0.000 1.023 358 I CA -0.616 60.683 61.300 -0.002 0.000 1.350 358 I CB 1.441 39.431 38.000 -0.018 0.000 1.409 358 I HN -0.243 nan 8.210 nan 0.000 0.507 359 V N 5.838 125.739 119.914 -0.022 0.000 2.448 359 V HA 0.472 4.583 4.120 -0.015 0.000 0.295 359 V C -0.237 175.834 176.094 -0.038 0.000 1.025 359 V CA -0.029 62.258 62.300 -0.023 0.000 0.859 359 V CB 1.825 33.633 31.823 -0.026 0.000 0.988 359 V HN 0.723 nan 8.190 nan 0.000 0.431 360 S N 7.555 123.236 115.700 -0.032 0.000 2.433 360 S HA 0.654 5.115 4.470 -0.015 0.000 0.310 360 S C -0.596 173.984 174.600 -0.033 0.000 1.097 360 S CA -0.432 57.744 58.200 -0.039 0.000 1.103 360 S CB 1.096 64.273 63.200 -0.037 0.000 0.992 360 S HN 0.662 nan 8.310 nan 0.000 0.469 361 L N 3.383 124.584 121.223 -0.037 0.000 2.290 361 L HA 0.359 4.690 4.340 -0.015 0.000 0.284 361 L C 1.457 178.309 176.870 -0.030 0.000 1.078 361 L CA 0.118 54.938 54.840 -0.033 0.000 0.815 361 L CB 0.847 42.884 42.059 -0.037 0.000 1.162 361 L HN 0.687 nan 8.230 nan 0.000 0.435 362 E N 2.104 122.286 120.200 -0.029 0.000 2.060 362 E HA -0.121 4.220 4.350 -0.015 0.000 0.189 362 E C 0.539 177.118 176.600 -0.034 0.000 0.974 362 E CA 0.784 57.165 56.400 -0.032 0.000 0.808 362 E CB 0.193 29.876 29.700 -0.029 0.000 0.768 362 E HN 0.535 nan 8.360 nan 0.000 0.453 363 Q N 0.759 120.541 119.800 -0.030 0.000 2.377 363 Q HA 0.311 4.642 4.340 -0.015 0.000 0.249 363 Q C -1.531 174.452 176.000 -0.027 0.000 1.005 363 Q CA -0.245 55.541 55.803 -0.028 0.000 0.912 363 Q CB 0.766 29.489 28.738 -0.025 0.000 1.223 363 Q HN 0.236 nan 8.270 nan 0.000 0.459 364 L N 5.536 126.743 121.223 -0.026 0.000 2.314 364 L HA 0.472 4.803 4.340 -0.015 0.000 0.275 364 L C -1.410 175.446 176.870 -0.023 0.000 1.068 364 L CA 0.039 54.866 54.840 -0.023 0.000 0.894 364 L CB -0.203 41.848 42.059 -0.014 0.000 1.275 364 L HN 0.815 nan 8.230 nan 0.000 0.432 365 N N 2.774 121.457 118.700 -0.027 0.000 2.647 365 N HA 0.640 5.371 4.740 -0.015 0.000 0.266 365 N C -2.654 172.836 175.510 -0.033 0.000 1.373 365 N CA -1.849 51.184 53.050 -0.027 0.000 0.807 365 N CB 0.724 39.197 38.487 -0.023 0.000 1.513 365 N HN -0.096 nan 8.380 nan 0.000 0.505 366 P HA -0.076 nan 4.420 nan 0.000 0.216 366 P C 0.512 177.795 177.300 -0.028 0.000 1.153 366 P CA 1.477 64.555 63.100 -0.038 0.000 0.848 366 P CB 0.232 31.911 31.700 -0.036 0.000 0.787 367 E N -0.498 119.689 120.200 -0.021 0.000 2.058 367 E HA -0.193 4.148 4.350 -0.015 0.000 0.194 367 E C 1.870 178.460 176.600 -0.017 0.000 0.997 367 E CA 1.352 57.744 56.400 -0.014 0.000 0.801 367 E CB -0.939 28.754 29.700 -0.012 0.000 0.746 367 E HN 0.220 nan 8.360 nan 0.000 0.450 368 N N 0.050 118.736 118.700 -0.024 0.000 2.188 368 N HA -0.050 4.681 4.740 -0.015 0.000 0.184 368 N C 1.768 177.253 175.510 -0.042 0.000 1.018 368 N CA 0.760 53.792 53.050 -0.029 0.000 0.858 368 N CB -0.078 38.392 38.487 -0.029 0.000 0.989 368 N HN 0.194 nan 8.380 nan 0.000 0.426 369 I N 0.760 121.300 120.570 -0.050 0.000 2.163 369 I HA -0.219 3.942 4.170 -0.015 0.000 0.240 369 I C 2.248 178.315 176.117 -0.083 0.000 1.081 369 I CA 0.987 62.242 61.300 -0.075 0.000 1.353 369 I CB -0.396 37.555 38.000 -0.082 0.000 1.054 369 I HN 0.055 nan 8.210 nan 0.000 0.407 370 A N 0.591 123.385 122.820 -0.043 0.000 1.940 370 A HA -0.291 4.020 4.320 -0.015 0.000 0.219 370 A C 2.189 179.788 177.584 0.024 0.000 1.176 370 A CA 2.292 54.339 52.037 0.017 0.000 0.631 370 A CB -0.573 18.462 19.000 0.059 0.000 0.814 370 A HN 0.476 nan 8.150 nan 0.000 0.446 371 E N -0.147 120.047 120.200 -0.010 0.000 2.028 371 E HA -0.115 4.226 4.350 -0.015 0.000 0.191 371 E C 1.980 178.549 176.600 -0.051 0.000 0.988 371 E CA 2.177 58.567 56.400 -0.018 0.000 0.799 371 E CB -0.840 28.851 29.700 -0.016 0.000 0.755 371 E HN 0.469 nan 8.360 nan 0.000 0.447 372 T N 1.296 115.809 114.554 -0.068 0.000 2.759 372 T HA -0.162 4.179 4.350 -0.015 0.000 0.269 372 T C 1.638 176.250 174.700 -0.147 0.000 1.042 372 T CA 1.258 63.304 62.100 -0.089 0.000 1.140 372 T CB -0.377 68.440 68.868 -0.085 0.000 0.864 372 T HN 0.090 nan 8.240 nan 0.000 0.455 373 L N 1.075 122.179 121.223 -0.199 0.000 2.083 373 L HA -0.012 4.319 4.340 -0.015 0.000 0.209 373 L C 2.430 179.091 176.870 -0.348 0.000 1.083 373 L CA 1.296 55.911 54.840 -0.374 0.000 0.752 373 L CB -0.713 41.005 42.059 -0.568 0.000 0.899 373 L HN 0.098 nan 8.230 nan 0.000 0.433 374 V N -0.572 119.235 119.914 -0.178 0.000 2.307 374 V HA -0.264 3.847 4.120 -0.015 0.000 0.245 374 V C 2.415 178.368 176.094 -0.236 0.000 1.045 374 V CA 1.813 63.923 62.300 -0.317 0.000 1.024 374 V CB -0.498 31.206 31.823 -0.197 0.000 0.651 374 V HN 0.472 nan 8.190 nan 0.000 0.449 375 E N 0.044 120.171 120.200 -0.121 0.000 2.085 375 E HA -0.230 4.111 4.350 -0.015 0.000 0.194 375 E C 2.204 178.778 176.600 -0.043 0.000 0.994 375 E CA 1.410 57.778 56.400 -0.053 0.000 0.801 375 E CB -0.219 29.460 29.700 -0.035 0.000 0.743 375 E HN 0.503 nan 8.360 nan 0.000 0.453 376 L N 0.186 121.349 121.223 -0.099 0.000 2.056 376 L HA -0.185 4.146 4.340 -0.015 0.000 0.207 376 L C 2.635 179.494 176.870 -0.018 0.000 1.078 376 L CA 0.645 55.446 54.840 -0.064 0.000 0.749 376 L CB -0.380 41.601 42.059 -0.129 0.000 0.901 376 L HN 0.308 nan 8.230 nan 0.000 0.433 377 C N -0.397 118.788 119.300 -0.191 0.000 2.413 377 C HA -0.196 4.256 4.460 -0.015 0.000 0.276 377 C C 2.933 178.126 174.990 0.339 0.000 1.236 377 C CA 0.652 59.636 59.018 -0.057 0.000 1.735 377 C CB -0.605 26.872 27.740 -0.437 0.000 2.031 377 C HN 0.488 nan 8.230 nan 0.000 0.474 378 M N 0.269 119.988 119.600 0.197 0.000 2.213 378 M HA -0.107 4.364 4.480 -0.015 0.000 0.263 378 M C 2.383 178.818 176.300 0.224 0.000 1.062 378 M CA 1.258 56.708 55.300 0.250 0.000 1.105 378 M CB -1.600 31.104 32.600 0.174 0.000 1.385 378 M HN 0.438 nan 8.290 nan 0.000 0.417 379 S N -0.201 115.613 115.700 0.189 0.000 2.428 379 S HA -0.081 4.380 4.470 -0.015 0.000 0.230 379 S C 1.643 176.375 174.600 0.219 0.000 1.014 379 S CA 0.464 58.761 58.200 0.162 0.000 0.957 379 S CB -0.347 62.924 63.200 0.117 0.000 0.784 379 S HN 0.453 nan 8.310 nan 0.000 0.499 380 F N 2.239 122.299 119.950 0.184 0.000 2.408 380 F HA 0.047 4.565 4.527 -0.015 0.000 0.300 380 F C 0.619 176.512 175.800 0.155 0.000 1.090 380 F CA 0.801 58.928 58.000 0.213 0.000 1.427 380 F CB -0.394 38.846 39.000 0.401 0.000 1.070 380 F HN 0.278 nan 8.300 nan 0.000 0.549 390 S N -0.193 115.357 115.700 -0.251 0.000 2.532 390 S HA 0.729 5.190 4.470 -0.015 0.000 0.299 390 S C -1.348 172.987 174.600 -0.442 0.000 1.105 390 S CA -0.388 57.661 58.200 -0.251 0.000 1.018 390 S CB 1.839 64.954 63.200 -0.142 0.000 1.021 390 S HN 0.194 nan 8.310 nan 0.000 0.483 391 S N 2.001 117.525 115.700 -0.294 0.000 2.521 391 S HA 0.515 4.976 4.470 -0.015 0.000 0.295 391 S C -0.564 173.979 174.600 -0.095 0.000 1.098 391 S CA -0.700 57.358 58.200 -0.238 0.000 0.999 391 S CB 0.529 63.651 63.200 -0.129 0.000 1.034 391 S HN 0.612 nan 8.310 nan 0.000 0.483 392 N N 3.278 121.941 118.700 -0.061 0.000 2.282 392 N HA 0.244 4.975 4.740 -0.015 0.000 0.240 392 N C -0.120 175.330 175.510 -0.100 0.000 1.182 392 N CA 0.069 53.084 53.050 -0.058 0.000 0.874 392 N CB 0.569 39.026 38.487 -0.050 0.000 1.126 392 N HN 0.792 nan 8.380 nan 0.000 0.516 393 M N -2.068 117.456 119.600 -0.126 0.000 3.004 393 M HA 0.379 4.850 4.480 -0.015 0.000 0.365 393 M C 0.341 176.367 176.300 -0.458 0.000 1.317 393 M CA -0.352 54.709 55.300 -0.398 0.000 0.821 393 M CB 0.572 32.901 32.600 -0.452 0.000 1.387 393 M HN -0.299 nan 8.290 nan 0.000 0.501 394 M N 1.084 120.613 119.600 -0.119 0.000 2.108 394 M HA -0.164 4.308 4.480 -0.015 0.000 0.257 394 M C 1.944 178.198 176.300 -0.078 0.000 1.071 394 M CA 2.143 57.418 55.300 -0.041 0.000 1.093 394 M CB -1.568 31.052 32.600 0.033 0.000 1.345 394 M HN 0.796 nan 8.290 nan 0.000 0.403 395 F N -0.800 119.172 119.950 0.037 0.000 2.192 395 F HA -0.270 4.248 4.527 -0.015 0.000 0.301 395 F C 2.323 178.169 175.800 0.077 0.000 1.079 395 F CA 1.254 59.278 58.000 0.041 0.000 1.303 395 F CB -1.861 37.158 39.000 0.031 0.000 1.024 395 F HN 0.092 nan 8.300 nan 0.000 0.494 396 Y N 3.079 122.920 120.300 -0.764 0.000 2.193 396 Y HA -0.130 4.411 4.550 -0.015 0.000 0.285 396 Y C 1.342 177.112 175.900 -0.216 0.000 1.166 396 Y CA 1.093 58.929 58.100 -0.440 0.000 1.181 396 Y CB -0.392 37.750 38.460 -0.530 0.000 0.976 396 Y HN 0.313 nan 8.280 nan 0.000 0.520 397 I N -0.721 119.672 120.570 -0.294 0.000 2.448 397 I HA 0.270 4.431 4.170 -0.015 0.000 0.284 397 I C 0.112 176.153 176.117 -0.127 0.000 1.135 397 I CA -0.698 60.435 61.300 -0.279 0.000 1.207 397 I CB -0.616 37.247 38.000 -0.228 0.000 1.548 397 I HN 0.162 nan 8.210 nan 0.000 0.543 403 F N 3.321 123.093 119.950 -0.297 0.000 2.871 403 F HA 0.205 4.723 4.527 -0.015 0.000 0.317 403 F C 1.609 176.949 175.800 -0.766 0.000 1.193 403 F CA 0.362 57.928 58.000 -0.723 0.000 1.311 403 F CB 0.600 39.172 39.000 -0.714 0.000 1.380 403 F HN 0.053 nan 8.300 nan 0.000 0.557 404 S N 0.032 115.522 115.700 -0.349 0.000 2.400 404 S HA -0.289 4.172 4.470 -0.015 0.000 0.232 404 S C 1.866 176.344 174.600 -0.203 0.000 1.025 404 S CA 1.232 59.310 58.200 -0.204 0.000 0.993 404 S CB -0.982 62.172 63.200 -0.076 0.000 0.808 404 S HN 0.609 nan 8.310 nan 0.000 0.478 405 F N 1.713 121.617 119.950 -0.078 0.000 2.293 405 F HA 0.179 4.697 4.527 -0.014 0.000 0.300 405 F C 1.844 177.489 175.800 -0.259 0.000 1.086 405 F CA -0.385 57.508 58.000 -0.178 0.000 1.375 405 F CB -0.897 37.944 39.000 -0.265 0.000 1.045 405 F HN 0.022 nan 8.300 nan 0.000 0.516 406 I N 1.376 121.625 120.570 -0.535 0.000 2.113 406 I HA -0.346 3.815 4.170 -0.015 0.000 0.242 406 I C 2.518 178.515 176.117 -0.199 0.000 1.057 406 I CA 1.811 62.846 61.300 -0.441 0.000 1.314 406 I CB -1.248 36.297 38.000 -0.758 0.000 1.022 406 I HN 0.237 nan 8.210 nan 0.000 0.408 407 K N 1.089 121.395 120.400 -0.155 0.000 2.032 407 K HA -0.234 4.077 4.320 -0.015 0.000 0.209 407 K C 2.113 178.732 176.600 0.032 0.000 1.048 407 K CA 1.865 58.130 56.287 -0.035 0.000 0.927 407 K CB -0.397 32.082 32.500 -0.034 0.000 0.712 407 K HN 0.403 nan 8.250 nan 0.000 0.441 408 E N -0.103 120.112 120.200 0.024 0.000 2.077 408 E HA -0.175 4.166 4.350 -0.015 0.000 0.193 408 E C 1.980 178.630 176.600 0.083 0.000 0.989 408 E CA 1.410 57.854 56.400 0.072 0.000 0.800 408 E CB -0.121 29.643 29.700 0.107 0.000 0.746 408 E HN 0.383 nan 8.360 nan 0.000 0.452 409 I N 1.032 121.610 120.570 0.012 0.000 2.286 409 I HA -0.246 3.915 4.170 -0.015 0.000 0.248 409 I C 2.225 178.445 176.117 0.171 0.000 1.115 409 I CA 1.224 62.563 61.300 0.065 0.000 1.392 409 I CB -0.307 37.724 38.000 0.053 0.000 1.065 409 I HN 0.183 nan 8.210 nan 0.000 0.418 410 E N 0.785 121.112 120.200 0.212 0.000 2.160 410 E HA -0.251 4.090 4.350 -0.015 0.000 0.195 410 E C 1.593 178.362 176.600 0.282 0.000 0.991 410 E CA 1.152 57.730 56.400 0.295 0.000 0.810 410 E CB -0.090 29.835 29.700 0.375 0.000 0.742 410 E HN 0.563 nan 8.360 nan 0.000 0.466 411 E N 0.150 120.466 120.200 0.195 0.000 2.502 411 E HA -0.042 4.299 4.350 -0.015 0.000 0.194 411 E C 0.995 177.685 176.600 0.151 0.000 1.062 411 E CA 0.314 56.809 56.400 0.158 0.000 0.867 411 E CB 0.224 29.997 29.700 0.121 0.000 0.888 411 E HN 0.101 nan 8.360 nan 0.000 0.510 412 K N 0.091 120.590 120.400 0.165 0.000 2.358 412 K HA 0.226 4.537 4.320 -0.015 0.000 0.200 412 K C 0.240 176.928 176.600 0.147 0.000 1.030 412 K CA 0.033 56.412 56.287 0.154 0.000 1.097 412 K CB 0.821 33.425 32.500 0.173 0.000 0.862 412 K HN -0.002 nan 8.250 nan 0.000 0.534 413 L N 0.000 121.321 121.223 0.164 0.000 2.949 413 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 413 L CA 0.000 54.933 54.840 0.155 0.000 0.813 413 L CB 0.000 42.107 42.059 0.081 0.000 0.961 413 L HN 0.000 nan 8.230 nan 0.000 0.502