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 2ntb_1_A DATA FIRST_RESID 25 DATA SEQUENCE ATTYNAVVSK SSSDGKTFKT IADAIASAPA GSTPFVILIK NGVYNERLTI DATA SEQUENCE TRNNLHLKGE SRNGAVIAAA TAAGTLKSDG SKWGTAGSST ITISAKDFSA DATA SEQUENCE QSLTIRNDFD FPANQAKSDS DSSKIKDTQA VALYVTKSGD RAYFKDVSLV DATA SEQUENCE GYQDTLYVSG GRSFFSDcRI SGTVDFIFGD GTALFNNcDL VSRYRADVKS DATA SEQUENCE GNVSGYLTAP STNINQKYGL VITNSRVIRE SDSVPAKSYG LGRPWHPTTT DATA SEQUENCE FSDGRYADPN AIGQTVFLNT SMDNHIYGWD KMSGKDKNGN TIWFNPEDSR DATA SEQUENCE FFEYKSYGAG ATVSKDRRQL TDAQAAEYTQ SKVLGDWTPT LP 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.491 177.584 -0.156 0.000 1.274 25 A CA 0.000 51.974 52.037 -0.106 0.000 0.836 25 A CB 0.000 18.949 19.000 -0.084 0.000 0.831 26 T N -0.556 113.883 114.554 -0.190 0.000 4.104 26 T HA 0.405 4.759 4.350 0.005 0.000 0.285 26 T C 0.358 174.739 174.700 -0.531 0.000 1.346 26 T CA 0.522 62.449 62.100 -0.288 0.000 1.158 26 T CB -0.289 68.444 68.868 -0.225 0.000 1.290 26 T HN 0.512 nan 8.240 nan 0.000 0.975 27 T N 2.035 116.317 114.554 -0.453 0.000 2.899 27 T HA 0.509 4.862 4.350 0.005 0.000 0.284 27 T C -0.978 173.378 174.700 -0.573 0.000 1.004 27 T CA -0.612 61.176 62.100 -0.519 0.000 1.043 27 T CB 0.271 68.993 68.868 -0.243 0.000 1.013 27 T HN 0.494 nan 8.240 nan 0.000 0.518 28 Y N 2.662 122.904 120.300 -0.097 0.000 2.360 28 Y HA 0.374 4.927 4.550 0.004 0.000 0.337 28 Y C 1.295 177.087 175.900 -0.180 0.000 1.039 28 Y CA -1.022 56.993 58.100 -0.143 0.000 1.109 28 Y CB 1.034 39.432 38.460 -0.102 0.000 1.201 28 Y HN 0.674 nan 8.280 nan 0.000 0.458 29 N N 1.444 120.019 118.700 -0.209 0.000 2.354 29 N HA 0.215 4.958 4.740 0.005 0.000 0.179 29 N C -0.239 175.161 175.510 -0.183 0.000 1.021 29 N CA 0.888 53.708 53.050 -0.383 0.000 0.887 29 N CB 0.334 38.143 38.487 -1.130 0.000 0.974 29 N HN 0.646 nan 8.380 nan 0.000 0.437 30 A N -0.233 122.522 122.820 -0.109 0.000 2.574 30 A HA 0.630 4.953 4.320 0.005 0.000 0.297 30 A C -1.485 176.177 177.584 0.130 0.000 1.062 30 A CA -0.572 51.570 52.037 0.176 0.000 0.686 30 A CB 1.356 20.520 19.000 0.273 0.000 1.285 30 A HN -0.125 nan 8.150 nan 0.000 0.403 31 V N 1.576 121.617 119.914 0.211 0.000 2.540 31 V HA 0.565 4.689 4.120 0.005 0.000 0.302 31 V C -0.390 175.808 176.094 0.174 0.000 1.035 31 V CA -0.619 61.736 62.300 0.091 0.000 0.873 31 V CB 1.591 33.438 31.823 0.039 0.000 0.992 31 V HN 0.715 nan 8.190 nan 0.000 0.428 32 V N 4.208 124.167 119.914 0.075 0.000 2.435 32 V HA 0.836 4.959 4.120 0.005 0.000 0.290 32 V C 0.135 176.293 176.094 0.107 0.000 1.030 32 V CA -0.082 62.276 62.300 0.096 0.000 0.881 32 V CB 1.740 33.521 31.823 -0.069 0.000 0.983 32 V HN 1.090 nan 8.190 nan 0.000 0.445 33 S N 4.010 119.822 115.700 0.188 0.000 2.596 33 S HA 0.543 5.017 4.470 0.005 0.000 0.270 33 S C 0.038 174.763 174.600 0.208 0.000 1.155 33 S CA -0.893 57.432 58.200 0.209 0.000 0.827 33 S CB 2.208 65.472 63.200 0.106 0.000 1.130 33 S HN 0.386 nan 8.310 nan 0.000 0.467 34 K N 0.833 121.311 120.400 0.131 0.000 2.243 34 K HA 0.266 4.589 4.320 0.005 0.000 0.201 34 K C 0.488 177.109 176.600 0.034 0.000 1.051 34 K CA 0.401 56.712 56.287 0.041 0.000 0.970 34 K CB -0.374 32.095 32.500 -0.051 0.000 0.755 34 K HN 0.567 nan 8.250 nan 0.000 0.465 35 S N 1.455 117.177 115.700 0.037 0.000 2.528 35 S HA 0.039 4.512 4.470 0.005 0.000 0.277 35 S C 1.258 175.873 174.600 0.025 0.000 1.297 35 S CA -0.260 57.954 58.200 0.023 0.000 1.052 35 S CB 1.154 64.365 63.200 0.019 0.000 0.917 35 S HN 0.357 nan 8.310 nan 0.000 0.492 36 S N 2.287 117.996 115.700 0.016 0.000 2.436 36 S HA -0.028 4.446 4.470 0.005 0.000 0.228 36 S C 1.515 176.115 174.600 0.001 0.000 1.014 36 S CA 0.639 58.844 58.200 0.008 0.000 0.950 36 S CB -0.130 63.073 63.200 0.006 0.000 0.784 36 S HN 0.524 nan 8.310 nan 0.000 0.504 37 S N 0.966 116.668 115.700 0.003 0.000 2.840 37 S HA 0.170 4.643 4.470 0.005 0.000 0.235 37 S C 0.698 175.299 174.600 0.003 0.000 0.968 37 S CA -0.111 58.089 58.200 0.001 0.000 1.026 37 S CB -0.636 62.565 63.200 0.002 0.000 0.788 37 S HN 0.549 nan 8.310 nan 0.000 0.487 38 D N 0.015 120.417 120.400 0.004 0.000 2.262 38 D HA 0.357 5.001 4.640 0.005 0.000 0.212 38 D C 1.216 177.516 176.300 0.000 0.000 0.964 38 D CA 1.219 55.224 54.000 0.007 0.000 0.875 38 D CB 0.424 41.234 40.800 0.016 0.000 0.996 38 D HN 0.564 nan 8.370 nan 0.000 0.497 39 G N 0.141 108.934 108.800 -0.011 0.000 2.249 39 G HA2 -0.132 3.831 3.960 0.005 0.000 0.089 39 G HA3 -0.132 3.831 3.960 0.005 0.000 0.089 39 G C -1.080 173.793 174.900 -0.045 0.000 1.206 39 G CA -0.208 44.880 45.100 -0.020 0.000 1.190 39 G HN 0.183 nan 8.290 nan 0.000 0.454 40 K N 1.303 121.670 120.400 -0.056 0.000 3.129 40 K HA 0.456 4.779 4.320 0.005 0.000 0.241 40 K C 0.247 176.739 176.600 -0.180 0.000 1.239 40 K CA 0.338 56.557 56.287 -0.114 0.000 1.239 40 K CB 0.187 32.634 32.500 -0.088 0.000 1.347 40 K HN 0.665 nan 8.250 nan 0.000 0.435 41 T N -1.860 112.609 114.554 -0.141 0.000 2.928 41 T HA 0.424 4.777 4.350 0.005 0.000 0.284 41 T C -0.186 174.412 174.700 -0.171 0.000 1.008 41 T CA -0.779 61.264 62.100 -0.094 0.000 1.057 41 T CB 0.548 69.425 68.868 0.016 0.000 1.018 41 T HN 0.147 nan 8.240 nan 0.000 0.493 42 F N 1.187 121.166 119.950 0.048 0.000 2.399 42 F HA 0.409 4.940 4.527 0.007 0.000 0.342 42 F C 1.803 177.647 175.800 0.073 0.000 1.106 42 F CA -0.702 57.331 58.000 0.055 0.000 1.196 42 F CB 1.181 40.214 39.000 0.053 0.000 1.163 42 F HN 0.632 nan 8.300 nan 0.000 0.547 43 K N 0.069 120.621 120.400 0.252 0.000 2.116 43 K HA -0.011 4.312 4.320 0.005 0.000 0.203 43 K C 0.704 177.460 176.600 0.261 0.000 1.052 43 K CA 1.183 57.594 56.287 0.207 0.000 0.952 43 K CB -0.024 32.562 32.500 0.142 0.000 0.729 43 K HN 0.753 nan 8.250 nan 0.000 0.446 44 T N -2.657 112.037 114.554 0.233 0.000 2.932 44 T HA 0.376 4.729 4.350 0.005 0.000 0.289 44 T C 1.117 175.862 174.700 0.075 0.000 1.039 44 T CA -0.824 61.389 62.100 0.188 0.000 1.024 44 T CB 1.462 70.416 68.868 0.143 0.000 1.090 44 T HN -0.085 nan 8.240 nan 0.000 0.496 45 I N 1.203 121.759 120.570 -0.023 0.000 2.315 45 I HA -0.020 4.154 4.170 0.005 0.000 0.248 45 I C 2.976 179.049 176.117 -0.074 0.000 1.117 45 I CA 1.289 62.527 61.300 -0.103 0.000 1.404 45 I CB -0.675 37.237 38.000 -0.147 0.000 1.071 45 I HN 0.871 nan 8.210 nan 0.000 0.419 46 A N 0.658 123.459 122.820 -0.030 0.000 1.940 46 A HA -0.237 4.087 4.320 0.005 0.000 0.219 46 A C 1.914 179.449 177.584 -0.081 0.000 1.176 46 A CA 2.109 54.124 52.037 -0.038 0.000 0.631 46 A CB -0.518 18.483 19.000 0.001 0.000 0.814 46 A HN 0.337 nan 8.150 nan 0.000 0.446 47 D N -0.229 120.132 120.400 -0.065 0.000 2.183 47 D HA 0.069 4.712 4.640 0.005 0.000 0.203 47 D C 2.195 178.160 176.300 -0.560 0.000 0.969 47 D CA 1.270 55.214 54.000 -0.093 0.000 0.842 47 D CB -0.340 40.559 40.800 0.165 0.000 0.957 47 D HN 0.420 nan 8.370 nan 0.000 0.484 48 A N 0.699 123.094 122.820 -0.709 0.000 1.898 48 A HA -0.096 4.227 4.320 0.005 0.000 0.216 48 A C 2.317 179.602 177.584 -0.497 0.000 1.181 48 A CA 0.732 52.119 52.037 -1.084 0.000 0.620 48 A CB -0.660 18.073 19.000 -0.446 0.000 0.819 48 A HN 0.165 nan 8.150 nan 0.000 0.442 49 I N -0.052 120.359 120.570 -0.266 0.000 2.226 49 I HA -0.301 3.873 4.170 0.005 0.000 0.245 49 I C 2.952 178.892 176.117 -0.296 0.000 1.100 49 I CA 1.055 62.238 61.300 -0.195 0.000 1.374 49 I CB -0.345 37.592 38.000 -0.104 0.000 1.057 49 I HN 0.356 nan 8.210 nan 0.000 0.413 50 A N 0.728 123.395 122.820 -0.255 0.000 1.940 50 A HA -0.254 4.069 4.320 0.005 0.000 0.219 50 A C 2.444 179.896 177.584 -0.221 0.000 1.176 50 A CA 2.250 54.169 52.037 -0.197 0.000 0.631 50 A CB -0.846 18.082 19.000 -0.118 0.000 0.814 50 A HN 0.553 nan 8.150 nan 0.000 0.446 51 S N -0.148 115.378 115.700 -0.290 0.000 2.515 51 S HA 0.362 4.835 4.470 0.005 0.000 0.231 51 S C 1.008 175.438 174.600 -0.284 0.000 0.987 51 S CA 0.463 58.574 58.200 -0.150 0.000 0.936 51 S CB -0.794 62.411 63.200 0.008 0.000 0.766 51 S HN 1.002 nan 8.310 nan 0.000 0.528 52 A N 3.772 126.153 122.820 -0.732 0.000 2.511 52 A HA 0.487 4.810 4.320 0.005 0.000 0.242 52 A C -1.780 175.503 177.584 -0.502 0.000 1.069 52 A CA -1.261 50.015 52.037 -1.267 0.000 0.763 52 A CB -0.334 17.715 19.000 -1.585 0.000 1.001 52 A HN 0.458 nan 8.150 nan 0.000 0.498 53 P HA 0.310 nan 4.420 nan 0.000 0.271 53 P C 0.002 177.231 177.300 -0.119 0.000 1.218 53 P CA 0.049 63.079 63.100 -0.116 0.000 0.780 53 P CB 0.701 32.395 31.700 -0.011 0.000 0.901 54 A N 2.050 124.822 122.820 -0.080 0.000 2.483 54 A HA 0.511 4.834 4.320 0.005 0.000 0.238 54 A C 1.016 178.575 177.584 -0.043 0.000 1.070 54 A CA 1.033 53.030 52.037 -0.067 0.000 0.770 54 A CB -1.078 17.893 19.000 -0.049 0.000 1.008 54 A HN 0.969 nan 8.150 nan 0.000 0.497 55 G N -0.038 108.738 108.800 -0.040 0.000 2.416 55 G HA2 0.175 4.138 3.960 0.005 0.000 0.203 55 G HA3 0.175 4.138 3.960 0.005 0.000 0.203 55 G C 0.358 175.249 174.900 -0.015 0.000 1.227 55 G CA 0.509 45.595 45.100 -0.022 0.000 1.041 55 G HN 2.207 nan 8.290 nan 0.000 0.546 56 S N -0.794 114.908 115.700 0.004 0.000 2.855 56 S HA 0.499 4.972 4.470 0.005 0.000 0.249 56 S C 0.647 175.274 174.600 0.045 0.000 1.033 56 S CA 1.018 59.228 58.200 0.017 0.000 1.038 56 S CB -0.024 63.181 63.200 0.007 0.000 0.960 56 S HN 2.031 nan 8.310 nan 0.000 0.548 57 T N 1.761 116.349 114.554 0.057 0.000 2.926 57 T HA 0.400 4.754 4.350 0.005 0.000 0.307 57 T C -2.731 172.051 174.700 0.137 0.000 1.059 57 T CA -1.441 60.710 62.100 0.084 0.000 1.122 57 T CB 0.013 68.933 68.868 0.086 0.000 0.972 57 T HN 0.120 nan 8.240 nan 0.000 0.545 58 P HA 0.246 nan 4.420 nan 0.000 0.267 58 P C -1.257 176.198 177.300 0.258 0.000 1.205 58 P CA -0.258 62.967 63.100 0.207 0.000 0.765 58 P CB 0.080 31.841 31.700 0.103 0.000 0.828 59 F N 4.035 124.071 119.950 0.144 0.000 2.507 59 F HA 0.356 4.886 4.527 0.004 0.000 0.328 59 F C -0.933 174.943 175.800 0.126 0.000 1.136 59 F CA -0.769 57.286 58.000 0.093 0.000 0.930 59 F CB 1.535 40.558 39.000 0.040 0.000 1.166 59 F HN -0.000 nan 8.300 nan 0.000 0.436 60 V N 7.435 127.187 119.914 -0.270 0.000 2.409 60 V HA 0.459 4.583 4.120 0.005 0.000 0.291 60 V C -0.144 175.848 176.094 -0.169 0.000 1.020 60 V CA -0.689 61.556 62.300 -0.092 0.000 0.848 60 V CB 1.541 33.346 31.823 -0.030 0.000 0.990 60 V HN 0.553 nan 8.190 nan 0.000 0.430 61 I N 5.486 126.026 120.570 -0.049 0.000 2.362 61 I HA 0.385 4.558 4.170 0.005 0.000 0.289 61 I C -0.549 175.489 176.117 -0.132 0.000 0.994 61 I CA -0.749 60.512 61.300 -0.064 0.000 1.158 61 I CB 1.839 39.843 38.000 0.007 0.000 1.315 61 I HN 0.430 nan 8.210 nan 0.000 0.451 62 L N 8.446 129.501 121.223 -0.281 0.000 2.290 62 L HA 0.477 4.820 4.340 0.005 0.000 0.284 62 L C -0.589 176.130 176.870 -0.251 0.000 1.078 62 L CA 0.298 54.856 54.840 -0.470 0.000 0.815 62 L CB 0.519 41.999 42.059 -0.965 0.000 1.162 62 L HN 0.401 nan 8.230 nan 0.000 0.435 63 I N 6.130 126.574 120.570 -0.209 0.000 2.359 63 I HA 0.305 4.478 4.170 0.005 0.000 0.284 63 I C 0.041 176.110 176.117 -0.080 0.000 1.018 63 I CA -0.762 60.428 61.300 -0.183 0.000 1.173 63 I CB 0.693 38.545 38.000 -0.246 0.000 1.326 63 I HN 0.489 nan 8.210 nan 0.000 0.462 64 K N 4.194 124.595 120.400 0.001 0.000 2.258 64 K HA 0.183 4.506 4.320 0.005 0.000 0.264 64 K C -0.066 176.642 176.600 0.180 0.000 1.007 64 K CA -0.573 55.754 56.287 0.067 0.000 0.941 64 K CB 0.425 32.968 32.500 0.073 0.000 0.966 64 K HN 0.417 nan 8.250 nan 0.000 0.480 65 N N 0.835 119.603 118.700 0.114 0.000 2.219 65 N HA 0.008 4.751 4.740 0.005 0.000 0.263 65 N C 0.421 175.995 175.510 0.107 0.000 1.269 65 N CA 1.060 54.176 53.050 0.109 0.000 0.831 65 N CB 0.263 38.781 38.487 0.051 0.000 1.059 65 N HN 0.758 nan 8.380 nan 0.000 0.475 66 G N -0.655 108.189 108.800 0.073 0.000 2.350 66 G HA2 0.152 4.115 3.960 0.005 0.000 0.305 66 G HA3 0.152 4.115 3.960 0.005 0.000 0.305 66 G C -1.615 173.162 174.900 -0.206 0.000 1.479 66 G CA -0.864 44.141 45.100 -0.157 0.000 0.949 66 G HN 0.328 nan 8.290 nan 0.000 0.651 67 V N 1.228 120.961 119.914 -0.302 0.000 2.333 67 V HA 0.449 4.572 4.120 0.005 0.000 0.274 67 V C -0.849 175.071 176.094 -0.290 0.000 1.028 67 V CA -0.509 61.694 62.300 -0.162 0.000 0.851 67 V CB 0.465 32.244 31.823 -0.073 0.000 1.000 67 V HN 0.538 nan 8.190 nan 0.000 0.456 68 Y N 3.056 123.373 120.300 0.029 0.000 2.434 68 Y HA 0.287 4.840 4.550 0.006 0.000 0.341 68 Y C 0.977 176.895 175.900 0.031 0.000 0.965 68 Y CA -0.515 57.605 58.100 0.032 0.000 1.205 68 Y CB 0.614 39.096 38.460 0.037 0.000 1.121 68 Y HN 0.613 nan 8.280 nan 0.000 0.507 69 N N 4.722 123.491 118.700 0.115 0.000 2.895 69 N HA 0.076 4.820 4.740 0.005 0.000 0.277 69 N C -1.059 174.503 175.510 0.087 0.000 1.185 69 N CA 0.049 53.148 53.050 0.081 0.000 1.106 69 N CB 0.157 38.671 38.487 0.046 0.000 1.422 69 N HN 0.760 nan 8.380 nan 0.000 0.521 70 E N 1.688 121.944 120.200 0.093 0.000 2.340 70 E HA 0.373 4.727 4.350 0.005 0.000 0.273 70 E C -0.932 175.691 176.600 0.039 0.000 0.891 70 E CA -0.820 55.622 56.400 0.070 0.000 0.757 70 E CB 2.276 32.029 29.700 0.087 0.000 1.231 70 E HN 0.336 nan 8.360 nan 0.000 0.439 71 R N 1.853 122.361 120.500 0.014 0.000 2.460 71 R HA 0.579 4.922 4.340 0.005 0.000 0.303 71 R C -0.696 175.603 176.300 -0.002 0.000 0.968 71 R CA -0.601 55.492 56.100 -0.012 0.000 0.889 71 R CB 1.074 31.335 30.300 -0.064 0.000 1.123 71 R HN 0.324 nan 8.270 nan 0.000 0.455 72 L N 1.391 122.610 121.223 -0.007 0.000 2.386 72 L HA 0.499 4.842 4.340 0.005 0.000 0.271 72 L C -0.408 176.439 176.870 -0.038 0.000 0.993 72 L CA -0.775 54.055 54.840 -0.017 0.000 0.819 72 L CB 2.554 44.605 42.059 -0.014 0.000 1.294 72 L HN 0.537 nan 8.230 nan 0.000 0.414 73 T N 3.721 118.249 114.554 -0.044 0.000 2.864 73 T HA 0.467 4.820 4.350 0.005 0.000 0.310 73 T C -0.121 174.520 174.700 -0.098 0.000 1.040 73 T CA -0.390 61.668 62.100 -0.069 0.000 0.977 73 T CB 0.706 69.554 68.868 -0.034 0.000 0.976 73 T HN 0.167 nan 8.240 nan 0.000 0.459 74 I N 4.595 125.068 120.570 -0.163 0.000 2.396 74 I HA 0.204 4.377 4.170 0.005 0.000 0.289 74 I C 1.654 177.686 176.117 -0.142 0.000 1.056 74 I CA 0.047 61.245 61.300 -0.169 0.000 1.365 74 I CB 0.529 38.339 38.000 -0.317 0.000 1.407 74 I HN 0.735 nan 8.210 nan 0.000 0.509 75 T N 2.627 117.122 114.554 -0.098 0.000 2.975 75 T HA 0.166 4.519 4.350 0.005 0.000 0.261 75 T C 0.864 175.521 174.700 -0.072 0.000 0.984 75 T CA -0.324 61.724 62.100 -0.086 0.000 0.911 75 T CB 0.409 69.235 68.868 -0.070 0.000 1.127 75 T HN 0.455 nan 8.240 nan 0.000 0.514 76 R N 2.335 122.796 120.500 -0.064 0.000 2.234 76 R HA 0.308 4.652 4.340 0.005 0.000 0.324 76 R C -0.647 175.631 176.300 -0.037 0.000 1.054 76 R CA -0.537 55.530 56.100 -0.055 0.000 0.912 76 R CB 0.359 30.618 30.300 -0.067 0.000 1.030 76 R HN 0.223 nan 8.270 nan 0.000 0.455 77 N N 2.778 121.455 118.700 -0.038 0.000 2.453 77 N HA -0.082 4.661 4.740 0.005 0.000 0.253 77 N C 0.210 175.708 175.510 -0.021 0.000 1.252 77 N CA 0.336 53.366 53.050 -0.033 0.000 0.917 77 N CB 0.346 38.814 38.487 -0.032 0.000 1.117 77 N HN 0.645 nan 8.380 nan 0.000 0.442 78 N N -0.319 118.357 118.700 -0.040 0.000 2.754 78 N HA -0.194 4.549 4.740 0.005 0.000 0.248 78 N C -1.242 174.167 175.510 -0.167 0.000 1.093 78 N CA 0.297 53.335 53.050 -0.019 0.000 0.699 78 N CB -1.144 37.407 38.487 0.107 0.000 1.016 78 N HN 0.515 nan 8.380 nan 0.000 0.552 79 L N 1.630 122.660 121.223 -0.321 0.000 2.325 79 L HA 0.492 4.835 4.340 0.005 0.000 0.279 79 L C -0.336 176.066 176.870 -0.779 0.000 1.054 79 L CA -0.389 54.301 54.840 -0.249 0.000 0.804 79 L CB 0.988 43.080 42.059 0.055 0.000 1.200 79 L HN 0.177 nan 8.230 nan 0.000 0.436 80 H N 6.360 125.364 119.070 -0.110 0.000 2.840 80 H HA 0.419 4.977 4.556 0.004 0.000 0.340 80 H C -1.192 174.010 175.328 -0.210 0.000 1.004 80 H CA -0.575 55.298 56.048 -0.292 0.000 1.288 80 H CB 1.429 31.077 29.762 -0.191 0.000 1.607 80 H HN 0.507 nan 8.280 nan 0.000 0.522 81 L N 2.520 123.606 121.223 -0.228 0.000 2.317 81 L HA 0.488 4.831 4.340 0.005 0.000 0.281 81 L C 0.148 176.957 176.870 -0.102 0.000 1.024 81 L CA -0.605 54.173 54.840 -0.104 0.000 0.810 81 L CB 1.951 43.994 42.059 -0.026 0.000 1.240 81 L HN 0.331 nan 8.230 nan 0.000 0.427 82 K N 1.758 122.108 120.400 -0.082 0.000 2.578 82 K HA 0.518 4.842 4.320 0.005 0.000 0.250 82 K C -0.377 176.162 176.600 -0.102 0.000 0.955 82 K CA -0.442 55.798 56.287 -0.078 0.000 0.825 82 K CB 1.841 34.320 32.500 -0.034 0.000 1.151 82 K HN 0.760 nan 8.250 nan 0.000 0.432 83 G N 1.861 110.625 108.800 -0.059 0.000 2.476 83 G HA2 0.021 3.984 3.960 0.005 0.000 0.269 83 G HA3 0.021 3.984 3.960 0.005 0.000 0.269 83 G C 0.434 175.307 174.900 -0.045 0.000 1.195 83 G CA -0.331 44.742 45.100 -0.046 0.000 0.843 83 G HN 0.903 nan 8.290 nan 0.000 0.545 84 E N -0.353 119.826 120.200 -0.035 0.000 2.110 84 E HA -0.064 4.289 4.350 0.005 0.000 0.193 84 E C 0.906 177.506 176.600 0.001 0.000 0.988 84 E CA 1.263 57.649 56.400 -0.023 0.000 0.804 84 E CB 0.078 29.773 29.700 -0.008 0.000 0.745 84 E HN 0.488 nan 8.360 nan 0.000 0.458 85 S N -2.006 113.702 115.700 0.014 0.000 2.537 85 S HA 0.301 4.774 4.470 0.005 0.000 0.271 85 S C 0.054 174.670 174.600 0.027 0.000 1.148 85 S CA -0.900 57.311 58.200 0.019 0.000 0.868 85 S CB 1.577 64.789 63.200 0.019 0.000 1.115 85 S HN 0.176 nan 8.310 nan 0.000 0.461 86 R N 1.658 122.174 120.500 0.027 0.000 2.096 86 R HA -0.083 4.260 4.340 0.005 0.000 0.235 86 R C 1.625 177.945 176.300 0.034 0.000 1.127 86 R CA 2.141 58.262 56.100 0.034 0.000 0.968 86 R CB -0.602 29.718 30.300 0.033 0.000 0.861 86 R HN 0.858 nan 8.270 nan 0.000 0.440 87 N N -1.529 117.186 118.700 0.025 0.000 2.188 87 N HA -0.105 4.638 4.740 0.005 0.000 0.184 87 N C 1.503 177.029 175.510 0.026 0.000 1.018 87 N CA 1.017 54.080 53.050 0.020 0.000 0.858 87 N CB -0.020 38.475 38.487 0.013 0.000 0.989 87 N HN 0.311 nan 8.380 nan 0.000 0.426 88 G N -0.529 108.291 108.800 0.034 0.000 2.784 88 G HA2 0.350 4.313 3.960 0.005 0.000 0.208 88 G HA3 0.350 4.313 3.960 0.005 0.000 0.208 88 G C 0.030 174.972 174.900 0.069 0.000 1.120 88 G CA -0.091 45.032 45.100 0.039 0.000 0.774 88 G HN 0.266 nan 8.290 nan 0.000 0.528 89 A N 0.876 123.746 122.820 0.084 0.000 2.280 89 A HA 0.682 5.005 4.320 0.005 0.000 0.320 89 A C -0.951 176.718 177.584 0.142 0.000 1.366 89 A CA -0.305 51.815 52.037 0.139 0.000 0.938 89 A CB 0.983 20.040 19.000 0.095 0.000 1.157 89 A HN 0.204 nan 8.150 nan 0.000 0.536 90 V N 4.205 124.240 119.914 0.202 0.000 2.588 90 V HA 0.433 4.556 4.120 0.005 0.000 0.304 90 V C -0.390 175.841 176.094 0.227 0.000 1.042 90 V CA -0.302 62.095 62.300 0.162 0.000 0.877 90 V CB 1.694 33.576 31.823 0.099 0.000 0.996 90 V HN 0.742 nan 8.190 nan 0.000 0.425 91 I N 3.984 124.651 120.570 0.161 0.000 2.355 91 I HA 0.806 4.980 4.170 0.005 0.000 0.288 91 I C 0.147 176.330 176.117 0.109 0.000 0.999 91 I CA -0.362 61.029 61.300 0.152 0.000 1.163 91 I CB 1.591 39.660 38.000 0.116 0.000 1.316 91 I HN 0.714 nan 8.210 nan 0.000 0.454 92 A N 5.233 128.114 122.820 0.102 0.000 2.455 92 A HA 0.978 5.301 4.320 0.005 0.000 0.300 92 A C -1.042 176.575 177.584 0.057 0.000 1.040 92 A CA -0.474 51.606 52.037 0.071 0.000 0.697 92 A CB 1.819 20.857 19.000 0.063 0.000 1.265 92 A HN 0.829 nan 8.150 nan 0.000 0.407 93 A N 0.555 123.401 122.820 0.042 0.000 2.594 93 A HA 0.887 5.210 4.320 0.005 0.000 0.295 93 A C -0.515 177.089 177.584 0.034 0.000 1.071 93 A CA 0.047 52.099 52.037 0.024 0.000 0.685 93 A CB 1.282 20.273 19.000 -0.014 0.000 1.285 93 A HN 2.450 nan 8.150 nan 0.000 0.405 94 A N 1.218 124.063 122.820 0.041 0.000 2.267 94 A HA 0.767 5.090 4.320 0.005 0.000 0.315 94 A C -0.328 177.282 177.584 0.043 0.000 1.297 94 A CA -0.253 51.843 52.037 0.098 0.000 0.865 94 A CB 0.126 19.210 19.000 0.140 0.000 1.165 94 A HN 1.112 nan 8.150 nan 0.000 0.513 95 T N 1.497 116.048 114.554 -0.004 0.000 3.237 95 T HA 0.610 4.963 4.350 0.005 0.000 0.319 95 T C -0.199 174.377 174.700 -0.208 0.000 1.037 95 T CA -0.042 61.960 62.100 -0.163 0.000 1.048 95 T CB 1.419 70.033 68.868 -0.424 0.000 1.081 95 T HN 1.148 nan 8.240 nan 0.000 0.455 96 A N 1.846 124.454 122.820 -0.354 0.000 2.282 96 A HA 0.894 5.218 4.320 0.005 0.000 0.319 96 A C 1.600 179.055 177.584 -0.214 0.000 1.121 96 A CA -0.207 51.496 52.037 -0.557 0.000 0.836 96 A CB 0.354 18.587 19.000 -1.278 0.000 1.146 96 A HN 1.080 nan 8.150 nan 0.000 0.494 97 A N 0.749 123.475 122.820 -0.157 0.000 1.986 97 A HA 0.039 4.363 4.320 0.005 0.000 0.220 97 A C 1.885 179.485 177.584 0.027 0.000 1.171 97 A CA 2.266 54.296 52.037 -0.011 0.000 0.640 97 A CB -0.923 18.057 19.000 -0.033 0.000 0.811 97 A HN 1.500 nan 8.150 nan 0.000 0.451 98 G N -1.440 107.330 108.800 -0.049 0.000 2.985 98 G HA2 0.272 4.235 3.960 0.005 0.000 0.209 98 G HA3 0.272 4.235 3.960 0.005 0.000 0.209 98 G C 0.501 175.423 174.900 0.036 0.000 1.165 98 G CA 0.532 45.628 45.100 -0.006 0.000 0.776 98 G HN 0.360 nan 8.290 nan 0.000 0.541 99 T N 1.768 116.366 114.554 0.074 0.000 2.888 99 T HA 0.288 4.641 4.350 0.005 0.000 0.301 99 T C 0.349 175.206 174.700 0.262 0.000 1.001 99 T CA 0.133 62.343 62.100 0.184 0.000 1.147 99 T CB 1.149 70.146 68.868 0.214 0.000 0.931 99 T HN -0.028 nan 8.240 nan 0.000 0.541 100 L N 3.677 124.991 121.223 0.151 0.000 2.334 100 L HA 0.419 4.762 4.340 0.005 0.000 0.277 100 L C 0.913 177.786 176.870 0.006 0.000 1.075 100 L CA -0.789 54.071 54.840 0.033 0.000 0.804 100 L CB 0.818 42.886 42.059 0.016 0.000 1.174 100 L HN 0.573 nan 8.230 nan 0.000 0.438 101 K N 1.044 121.309 120.400 -0.224 0.000 2.488 101 K HA 0.325 4.649 4.320 0.005 0.000 0.255 101 K C 1.126 177.659 176.600 -0.111 0.000 1.036 101 K CA -0.714 55.422 56.287 -0.251 0.000 0.990 101 K CB 0.495 32.631 32.500 -0.606 0.000 1.304 101 K HN 0.460 nan 8.250 nan 0.000 0.505 102 S N 1.661 117.307 115.700 -0.090 0.000 2.356 102 S HA -0.168 4.305 4.470 0.005 0.000 0.223 102 S C 1.298 175.862 174.600 -0.059 0.000 1.032 102 S CA 2.039 60.212 58.200 -0.046 0.000 1.005 102 S CB -0.582 62.601 63.200 -0.028 0.000 0.867 102 S HN 0.745 nan 8.310 nan 0.000 0.449 103 D N 0.727 121.073 120.400 -0.091 0.000 2.392 103 D HA 0.190 4.833 4.640 0.005 0.000 0.228 103 D C 1.237 177.492 176.300 -0.075 0.000 1.003 103 D CA 0.733 54.686 54.000 -0.078 0.000 0.917 103 D CB -0.912 39.834 40.800 -0.090 0.000 0.890 103 D HN 0.443 nan 8.370 nan 0.000 0.532 104 G N -0.206 108.546 108.800 -0.080 0.000 2.162 104 G HA2 -0.296 3.668 3.960 0.005 0.000 0.260 104 G HA3 -0.296 3.668 3.960 0.005 0.000 0.260 104 G C 0.391 175.246 174.900 -0.074 0.000 0.976 104 G CA 0.569 45.632 45.100 -0.061 0.000 0.655 104 G HN 0.863 nan 8.290 nan 0.000 0.533 105 S N -0.808 114.822 115.700 -0.117 0.000 2.672 105 S HA 0.727 5.201 4.470 0.005 0.000 0.276 105 S C 0.198 174.702 174.600 -0.159 0.000 1.207 105 S CA -0.565 57.564 58.200 -0.119 0.000 1.002 105 S CB 1.881 65.007 63.200 -0.124 0.000 0.998 105 S HN 0.406 nan 8.310 nan 0.000 0.542 106 K N 0.367 120.707 120.400 -0.099 0.000 2.237 106 K HA 0.128 4.452 4.320 0.005 0.000 0.270 106 K C 0.145 176.698 176.600 -0.077 0.000 1.015 106 K CA -0.237 56.019 56.287 -0.053 0.000 0.949 106 K CB 0.450 32.955 32.500 0.009 0.000 0.976 106 K HN 0.766 nan 8.250 nan 0.000 0.472 107 W N 1.574 122.870 121.300 -0.005 0.000 2.358 107 W HA -0.095 4.567 4.660 0.004 0.000 0.303 107 W C 1.109 177.636 176.519 0.013 0.000 1.208 107 W CA 1.633 58.981 57.345 0.006 0.000 1.274 107 W CB -0.205 29.254 29.460 -0.001 0.000 1.138 107 W HN 0.944 nan 8.180 nan 0.000 0.515 108 G N -0.585 108.347 108.800 0.221 0.000 2.781 108 G HA2 -0.273 3.691 3.960 0.005 0.000 0.683 108 G HA3 -0.273 3.691 3.960 0.005 0.000 0.683 108 G C 0.409 175.389 174.900 0.133 0.000 1.390 108 G CA -0.284 44.900 45.100 0.139 0.000 0.850 108 G HN 0.042 nan 8.290 nan 0.000 0.557 109 T N 1.120 115.725 114.554 0.086 0.000 2.595 109 T HA 0.023 4.376 4.350 0.005 0.000 0.264 109 T C 2.987 177.758 174.700 0.118 0.000 1.058 109 T CA 3.372 65.505 62.100 0.056 0.000 1.166 109 T CB -0.725 68.136 68.868 -0.012 0.000 0.863 109 T HN 1.740 nan 8.240 nan 0.000 0.415 110 A N 1.482 124.401 122.820 0.165 0.000 1.892 110 A HA -0.004 4.320 4.320 0.005 0.000 0.218 110 A C 2.628 180.309 177.584 0.162 0.000 1.188 110 A CA 2.079 54.155 52.037 0.065 0.000 0.631 110 A CB -1.475 17.596 19.000 0.119 0.000 0.822 110 A HN 0.551 nan 8.150 nan 0.000 0.447 111 G N -0.484 108.452 108.800 0.227 0.000 2.498 111 G HA2 -0.096 3.867 3.960 0.005 0.000 0.219 111 G HA3 -0.096 3.867 3.960 0.005 0.000 0.219 111 G C 1.730 176.746 174.900 0.193 0.000 1.119 111 G CA 1.513 46.812 45.100 0.332 0.000 0.766 111 G HN 0.910 nan 8.290 nan 0.000 0.552 112 S N -0.429 115.324 115.700 0.089 0.000 2.522 112 S HA 0.150 4.623 4.470 0.005 0.000 0.227 112 S C 1.330 175.870 174.600 -0.099 0.000 0.986 112 S CA 0.541 58.692 58.200 -0.082 0.000 0.929 112 S CB -0.115 63.059 63.200 -0.043 0.000 0.769 112 S HN 0.168 nan 8.310 nan 0.000 0.529 113 S N 1.330 117.036 115.700 0.011 0.000 2.549 113 S HA 0.168 4.641 4.470 0.005 0.000 0.286 113 S C 1.190 175.786 174.600 -0.008 0.000 1.314 113 S CA -0.043 58.191 58.200 0.057 0.000 1.062 113 S CB 0.412 63.723 63.200 0.186 0.000 0.865 113 S HN 0.506 nan 8.310 nan 0.000 0.498 114 T N 5.314 119.874 114.554 0.010 0.000 2.737 114 T HA 0.101 4.455 4.350 0.005 0.000 0.265 114 T C 0.569 175.276 174.700 0.012 0.000 1.038 114 T CA 1.073 63.171 62.100 -0.003 0.000 1.144 114 T CB -0.106 68.778 68.868 0.026 0.000 0.866 114 T HN 0.593 nan 8.240 nan 0.000 0.434 115 I N 1.184 121.776 120.570 0.037 0.000 2.436 115 I HA 0.292 4.465 4.170 0.005 0.000 0.289 115 I C -0.777 175.348 176.117 0.014 0.000 1.010 115 I CA -0.527 60.782 61.300 0.014 0.000 1.098 115 I CB 2.360 40.376 38.000 0.028 0.000 1.266 115 I HN -0.044 nan 8.210 nan 0.000 0.434 116 T N 6.550 121.078 114.554 -0.043 0.000 2.792 116 T HA 0.509 4.863 4.350 0.005 0.000 0.280 116 T C -0.205 174.359 174.700 -0.228 0.000 0.990 116 T CA -0.402 61.643 62.100 -0.092 0.000 0.960 116 T CB 1.248 70.095 68.868 -0.036 0.000 0.939 116 T HN 0.172 nan 8.240 nan 0.000 0.439 117 I N 3.353 123.743 120.570 -0.299 0.000 2.306 117 I HA 0.312 4.485 4.170 0.005 0.000 0.288 117 I C 0.506 176.436 176.117 -0.313 0.000 1.036 117 I CA -0.358 60.734 61.300 -0.346 0.000 1.221 117 I CB 0.730 38.542 38.000 -0.313 0.000 1.385 117 I HN 0.590 nan 8.210 nan 0.000 0.472 118 S N 4.468 120.013 115.700 -0.259 0.000 2.809 118 S HA 0.630 5.103 4.470 0.005 0.000 0.248 118 S C 0.384 174.888 174.600 -0.159 0.000 1.071 118 S CA -0.420 57.652 58.200 -0.212 0.000 1.059 118 S CB 0.839 63.929 63.200 -0.183 0.000 0.923 118 S HN 0.760 nan 8.310 nan 0.000 0.516 119 A N 1.411 124.137 122.820 -0.156 0.000 2.564 119 A HA 0.770 5.093 4.320 0.005 0.000 0.288 119 A C -0.978 176.544 177.584 -0.104 0.000 1.164 119 A CA -0.899 51.071 52.037 -0.112 0.000 0.712 119 A CB 1.267 20.215 19.000 -0.087 0.000 1.303 119 A HN 0.225 nan 8.150 nan 0.000 0.418 120 K N 0.547 120.892 120.400 -0.092 0.000 2.095 120 K HA 0.432 4.755 4.320 0.005 0.000 0.252 120 K C -0.999 175.550 176.600 -0.085 0.000 0.977 120 K CA -0.558 55.660 56.287 -0.114 0.000 0.900 120 K CB 0.541 32.967 32.500 -0.124 0.000 1.060 120 K HN 0.637 nan 8.250 nan 0.000 0.449 121 D N 0.769 121.094 120.400 -0.124 0.000 2.837 121 D HA -0.224 4.419 4.640 0.005 0.000 0.230 121 D C -0.529 175.737 176.300 -0.057 0.000 1.152 121 D CA 0.922 54.892 54.000 -0.049 0.000 0.736 121 D CB -1.253 39.555 40.800 0.014 0.000 1.084 121 D HN 0.358 nan 8.370 nan 0.000 0.429 122 F N 1.744 121.558 119.950 -0.226 0.000 2.429 122 F HA 0.319 4.846 4.527 -0.000 0.000 0.348 122 F C 0.728 176.369 175.800 -0.265 0.000 1.109 122 F CA -0.137 57.678 58.000 -0.307 0.000 1.232 122 F CB 0.870 39.722 39.000 -0.247 0.000 1.157 122 F HN -0.037 nan 8.300 nan 0.000 0.564 123 S N 4.396 119.443 115.700 -1.088 0.000 2.549 123 S HA 0.916 5.390 4.470 0.005 0.000 0.280 123 S C -1.172 172.716 174.600 -1.187 0.000 1.109 123 S CA -0.569 57.123 58.200 -0.847 0.000 0.905 123 S CB 1.553 64.635 63.200 -0.196 0.000 1.081 123 S HN 1.157 nan 8.310 nan 0.000 0.477 124 A N 1.543 123.914 122.820 -0.749 0.000 2.374 124 A HA 0.805 5.128 4.320 0.005 0.000 0.305 124 A C -0.809 176.658 177.584 -0.195 0.000 1.053 124 A CA -0.651 51.200 52.037 -0.310 0.000 0.726 124 A CB 1.794 20.880 19.000 0.143 0.000 1.229 124 A HN 0.916 nan 8.150 nan 0.000 0.431 125 Q N 1.241 120.959 119.800 -0.137 0.000 2.372 125 Q HA 0.567 4.910 4.340 0.005 0.000 0.273 125 Q C -0.615 175.363 176.000 -0.037 0.000 1.078 125 Q CA -0.314 55.422 55.803 -0.112 0.000 0.806 125 Q CB 1.671 30.320 28.738 -0.149 0.000 1.332 125 Q HN 1.085 nan 8.270 nan 0.000 0.435 126 S N 1.250 116.943 115.700 -0.012 0.000 3.628 126 S HA -0.194 4.280 4.470 0.005 0.000 0.373 126 S C -0.743 173.871 174.600 0.023 0.000 0.968 126 S CA 1.283 59.487 58.200 0.007 0.000 1.215 126 S CB -1.902 61.296 63.200 -0.003 0.000 0.912 126 S HN 0.565 nan 8.310 nan 0.000 0.495 127 L N -3.661 117.591 121.223 0.049 0.000 2.720 127 L HA 0.965 5.309 4.340 0.005 0.000 0.261 127 L C -0.367 176.555 176.870 0.087 0.000 1.046 127 L CA -0.743 54.137 54.840 0.066 0.000 0.886 127 L CB 1.441 43.540 42.059 0.066 0.000 1.493 127 L HN -0.056 nan 8.230 nan 0.000 0.407 128 T N 1.524 116.130 114.554 0.087 0.000 2.829 128 T HA 0.792 5.145 4.350 0.005 0.000 0.280 128 T C -0.497 174.259 174.700 0.093 0.000 0.999 128 T CA -0.056 62.092 62.100 0.081 0.000 0.983 128 T CB 1.129 70.031 68.868 0.057 0.000 0.968 128 T HN 0.540 nan 8.240 nan 0.000 0.446 129 I N 3.563 124.185 120.570 0.087 0.000 2.389 129 I HA 0.477 4.650 4.170 0.005 0.000 0.288 129 I C 0.135 176.287 176.117 0.057 0.000 0.999 129 I CA -0.820 60.532 61.300 0.086 0.000 1.129 129 I CB 1.363 39.425 38.000 0.102 0.000 1.288 129 I HN 0.336 nan 8.210 nan 0.000 0.444 130 R N 3.917 124.450 120.500 0.055 0.000 2.711 130 R HA 0.449 4.792 4.340 0.005 0.000 0.284 130 R C -0.657 175.675 176.300 0.054 0.000 0.968 130 R CA -1.019 55.105 56.100 0.040 0.000 0.924 130 R CB 1.831 32.151 30.300 0.034 0.000 1.162 130 R HN 0.448 nan 8.270 nan 0.000 0.465 131 N N 1.385 120.123 118.700 0.062 0.000 2.425 131 N HA 0.071 4.814 4.740 0.005 0.000 0.268 131 N C -0.791 174.800 175.510 0.136 0.000 0.991 131 N CA -0.144 52.964 53.050 0.097 0.000 0.931 131 N CB 1.371 39.926 38.487 0.114 0.000 1.130 131 N HN 0.509 nan 8.380 nan 0.000 0.493 132 D N 2.126 122.607 120.400 0.136 0.000 2.325 132 D HA 0.005 4.649 4.640 0.005 0.000 0.225 132 D C 0.060 176.475 176.300 0.192 0.000 1.096 132 D CA -0.103 53.981 54.000 0.140 0.000 0.844 132 D CB -0.322 40.532 40.800 0.091 0.000 0.925 132 D HN 0.455 nan 8.370 nan 0.000 0.513 133 F N 2.202 122.215 119.950 0.104 0.000 2.612 133 F HA -0.039 4.491 4.527 0.006 0.000 0.389 133 F C 0.706 176.598 175.800 0.153 0.000 1.055 133 F CA -0.367 57.698 58.000 0.109 0.000 1.232 133 F CB 0.506 39.571 39.000 0.108 0.000 1.044 133 F HN -0.241 nan 8.300 nan 0.000 0.560 134 D N 7.185 127.215 120.400 -0.616 0.000 2.558 134 D HA -0.041 4.602 4.640 0.005 0.000 0.221 134 D C 1.086 176.847 176.300 -0.898 0.000 1.143 134 D CA -0.105 53.589 54.000 -0.510 0.000 1.010 134 D CB -0.475 40.151 40.800 -0.290 0.000 1.068 134 D HN 0.592 nan 8.370 nan 0.000 0.511 135 F N 4.161 123.473 119.950 -1.063 0.000 2.091 135 F HA -0.107 4.424 4.527 0.007 0.000 0.299 135 F C -1.079 174.342 175.800 -0.631 0.000 1.103 135 F CA 1.254 58.729 58.000 -0.875 0.000 1.228 135 F CB -0.781 37.799 39.000 -0.701 0.000 0.984 135 F HN 0.286 nan 8.300 nan 0.000 0.477 136 P HA -0.143 nan 4.420 nan 0.000 0.216 136 P C 1.582 178.646 177.300 -0.394 0.000 1.153 136 P CA 2.372 65.203 63.100 -0.448 0.000 0.848 136 P CB -0.386 31.179 31.700 -0.224 0.000 0.787 137 A N -0.240 122.374 122.820 -0.343 0.000 1.908 137 A HA -0.280 4.043 4.320 0.005 0.000 0.218 137 A C 2.300 179.713 177.584 -0.284 0.000 1.181 137 A CA 2.325 54.207 52.037 -0.258 0.000 0.627 137 A CB -1.952 16.924 19.000 -0.207 0.000 0.818 137 A HN 0.185 nan 8.150 nan 0.000 0.445 138 N N -0.679 117.783 118.700 -0.398 0.000 2.069 138 N HA -0.209 4.534 4.740 0.005 0.000 0.191 138 N C 1.881 177.205 175.510 -0.310 0.000 1.031 138 N CA 1.932 54.794 53.050 -0.312 0.000 0.852 138 N CB -0.185 38.120 38.487 -0.302 0.000 1.018 138 N HN 0.391 nan 8.380 nan 0.000 0.423 139 Q N -0.218 119.284 119.800 -0.495 0.000 2.170 139 Q HA 0.020 4.364 4.340 0.005 0.000 0.203 139 Q C 1.920 177.770 176.000 -0.249 0.000 0.976 139 Q CA 1.291 56.839 55.803 -0.425 0.000 0.858 139 Q CB -0.575 27.796 28.738 -0.613 0.000 0.907 139 Q HN 0.552 nan 8.270 nan 0.000 0.433 140 A N 0.871 123.556 122.820 -0.225 0.000 2.168 140 A HA -0.071 4.253 4.320 0.005 0.000 0.215 140 A C 0.852 178.372 177.584 -0.107 0.000 1.152 140 A CA 0.309 52.261 52.037 -0.142 0.000 0.716 140 A CB -0.123 18.803 19.000 -0.123 0.000 0.794 140 A HN 0.132 nan 8.150 nan 0.000 0.465 141 K N 1.288 121.620 120.400 -0.114 0.000 2.355 141 K HA 0.247 4.570 4.320 0.005 0.000 0.270 141 K C 0.014 176.578 176.600 -0.061 0.000 1.003 141 K CA -0.189 56.052 56.287 -0.077 0.000 0.957 141 K CB 0.453 32.912 32.500 -0.069 0.000 0.939 141 K HN 0.247 nan 8.250 nan 0.000 0.482 142 S N 2.214 117.888 115.700 -0.043 0.000 2.560 142 S HA -0.045 4.428 4.470 0.005 0.000 0.284 142 S C 0.599 175.182 174.600 -0.029 0.000 1.327 142 S CA -0.519 57.661 58.200 -0.033 0.000 1.055 142 S CB 0.535 63.720 63.200 -0.024 0.000 0.868 142 S HN 0.527 nan 8.310 nan 0.000 0.506 143 D N 2.006 122.391 120.400 -0.026 0.000 2.182 143 D HA -0.099 4.545 4.640 0.005 0.000 0.201 143 D C 1.999 178.291 176.300 -0.013 0.000 0.986 143 D CA 1.541 55.529 54.000 -0.020 0.000 0.847 143 D CB -0.331 40.459 40.800 -0.016 0.000 0.942 143 D HN 0.623 nan 8.370 nan 0.000 0.467 144 S N -0.357 115.336 115.700 -0.012 0.000 2.562 144 S HA -0.084 4.389 4.470 0.005 0.000 0.221 144 S C 0.693 175.289 174.600 -0.006 0.000 0.975 144 S CA -0.256 57.940 58.200 -0.007 0.000 0.918 144 S CB 0.104 63.300 63.200 -0.007 0.000 0.772 144 S HN -0.033 nan 8.310 nan 0.000 0.531 145 D N 2.969 123.363 120.400 -0.009 0.000 2.382 145 D HA 0.127 4.770 4.640 0.005 0.000 0.259 145 D C 1.310 177.610 176.300 -0.000 0.000 1.224 145 D CA 0.426 54.422 54.000 -0.007 0.000 0.894 145 D CB 1.341 42.133 40.800 -0.013 0.000 1.127 145 D HN 0.353 nan 8.370 nan 0.000 0.487 146 S N 1.793 117.496 115.700 0.004 0.000 2.474 146 S HA -0.180 4.293 4.470 0.005 0.000 0.235 146 S C 1.709 176.319 174.600 0.017 0.000 0.997 146 S CA 1.012 59.217 58.200 0.009 0.000 0.949 146 S CB -0.231 62.975 63.200 0.009 0.000 0.766 146 S HN 0.407 nan 8.310 nan 0.000 0.517 147 S N 0.425 116.137 115.700 0.018 0.000 2.558 147 S HA 0.179 4.652 4.470 0.005 0.000 0.217 147 S C 0.543 175.167 174.600 0.040 0.000 0.975 147 S CA -0.391 57.828 58.200 0.032 0.000 0.912 147 S CB -0.495 62.724 63.200 0.031 0.000 0.776 147 S HN 0.549 nan 8.310 nan 0.000 0.526 148 K N 1.838 122.251 120.400 0.023 0.000 2.378 148 K HA 0.258 4.581 4.320 0.005 0.000 0.288 148 K C -0.738 175.887 176.600 0.041 0.000 1.057 148 K CA -0.313 55.986 56.287 0.020 0.000 0.971 148 K CB 0.110 32.604 32.500 -0.011 0.000 0.975 148 K HN 0.361 nan 8.250 nan 0.000 0.475 149 I N 5.297 125.918 120.570 0.085 0.000 2.441 149 I HA 0.000 4.174 4.170 0.005 0.000 0.287 149 I C 1.161 177.317 176.117 0.065 0.000 1.049 149 I CA -0.061 61.287 61.300 0.081 0.000 1.381 149 I CB 1.286 39.347 38.000 0.101 0.000 1.409 149 I HN 0.692 nan 8.210 nan 0.000 0.523 150 K N 2.638 123.061 120.400 0.038 0.000 2.067 150 K HA -0.003 4.320 4.320 0.005 0.000 0.203 150 K C -0.022 176.601 176.600 0.038 0.000 1.048 150 K CA 0.694 57.003 56.287 0.035 0.000 0.954 150 K CB 0.206 32.720 32.500 0.023 0.000 0.737 150 K HN 0.537 nan 8.250 nan 0.000 0.444 151 D N 1.395 121.802 120.400 0.011 0.000 2.455 151 D HA -0.015 4.628 4.640 0.005 0.000 0.234 151 D C 0.336 176.606 176.300 -0.050 0.000 1.224 151 D CA 0.387 54.379 54.000 -0.013 0.000 0.999 151 D CB 0.941 41.729 40.800 -0.020 0.000 1.072 151 D HN 0.258 nan 8.370 nan 0.000 0.514 152 T N -1.623 112.947 114.554 0.026 0.000 3.107 152 T HA -0.071 4.282 4.350 0.005 0.000 0.249 152 T C 0.902 175.626 174.700 0.041 0.000 1.096 152 T CA -0.532 61.639 62.100 0.118 0.000 1.012 152 T CB 0.041 69.197 68.868 0.481 0.000 0.977 152 T HN 0.225 nan 8.240 nan 0.000 0.527 153 Q N 1.738 121.495 119.800 -0.071 0.000 2.330 153 Q HA 0.490 4.833 4.340 0.005 0.000 0.279 153 Q C -0.664 175.268 176.000 -0.112 0.000 1.024 153 Q CA -0.200 55.533 55.803 -0.117 0.000 0.900 153 Q CB 0.593 29.199 28.738 -0.220 0.000 1.221 153 Q HN 0.349 nan 8.270 nan 0.000 0.396 154 A N 3.228 126.030 122.820 -0.030 0.000 2.679 154 A HA 0.442 4.765 4.320 0.005 0.000 0.288 154 A C -0.787 176.839 177.584 0.070 0.000 1.160 154 A CA -0.754 51.284 52.037 0.003 0.000 0.763 154 A CB 0.948 20.004 19.000 0.094 0.000 1.270 154 A HN 0.465 nan 8.150 nan 0.000 0.417 155 V N 2.363 122.319 119.914 0.069 0.000 2.530 155 V HA 0.379 4.503 4.120 0.005 0.000 0.282 155 V C 1.475 177.635 176.094 0.110 0.000 1.048 155 V CA 0.711 63.091 62.300 0.134 0.000 0.997 155 V CB 0.959 32.898 31.823 0.193 0.000 0.987 155 V HN 1.048 nan 8.190 nan 0.000 0.477 156 A N 5.080 127.968 122.820 0.113 0.000 1.861 156 A HA 0.260 4.584 4.320 0.005 0.000 0.212 156 A C 0.578 178.220 177.584 0.097 0.000 1.199 156 A CA 0.982 53.071 52.037 0.086 0.000 0.613 156 A CB -0.011 19.027 19.000 0.063 0.000 0.846 156 A HN 0.627 nan 8.150 nan 0.000 0.446 157 L N -1.737 119.557 121.223 0.119 0.000 2.410 157 L HA 0.625 4.969 4.340 0.005 0.000 0.270 157 L C -1.699 175.299 176.870 0.215 0.000 0.983 157 L CA -0.819 54.092 54.840 0.118 0.000 0.822 157 L CB 2.065 44.143 42.059 0.032 0.000 1.285 157 L HN 0.277 nan 8.230 nan 0.000 0.409 158 Y N 5.432 125.746 120.300 0.025 0.000 2.332 158 Y HA 0.627 5.181 4.550 0.007 0.000 0.326 158 Y C -1.376 174.485 175.900 -0.066 0.000 0.978 158 Y CA -1.501 56.586 58.100 -0.021 0.000 1.205 158 Y CB 1.443 39.881 38.460 -0.035 0.000 1.131 158 Y HN 0.347 nan 8.280 nan 0.000 0.462 159 V N 6.781 126.707 119.914 0.020 0.000 2.364 159 V HA 0.332 4.455 4.120 0.005 0.000 0.272 159 V C 0.559 176.423 176.094 -0.383 0.000 1.036 159 V CA -0.270 61.951 62.300 -0.131 0.000 0.880 159 V CB 0.812 32.701 31.823 0.110 0.000 0.991 159 V HN 0.865 nan 8.190 nan 0.000 0.460 160 T N 1.751 115.945 114.554 -0.601 0.000 2.862 160 T HA 0.332 4.685 4.350 0.005 0.000 0.276 160 T C 0.972 175.506 174.700 -0.276 0.000 0.974 160 T CA -0.682 61.048 62.100 -0.616 0.000 0.966 160 T CB 0.960 69.430 68.868 -0.664 0.000 1.072 160 T HN 0.540 nan 8.240 nan 0.000 0.538 161 K N 0.238 120.521 120.400 -0.196 0.000 2.360 161 K HA -0.026 4.298 4.320 0.005 0.000 0.201 161 K C 1.832 178.359 176.600 -0.122 0.000 1.046 161 K CA 1.031 57.248 56.287 -0.117 0.000 0.940 161 K CB -0.134 32.318 32.500 -0.080 0.000 0.748 161 K HN 0.446 nan 8.250 nan 0.000 0.465 162 S N 0.005 115.613 115.700 -0.154 0.000 2.577 162 S HA 0.059 4.533 4.470 0.005 0.000 0.219 162 S C 1.082 175.592 174.600 -0.149 0.000 0.962 162 S CA 0.094 58.212 58.200 -0.137 0.000 0.921 162 S CB 0.994 64.115 63.200 -0.132 0.000 0.789 162 S HN 0.447 nan 8.310 nan 0.000 0.497 163 G N 1.188 109.889 108.800 -0.164 0.000 3.936 163 G HA2 0.199 4.163 3.960 0.005 0.000 0.296 163 G HA3 0.199 4.163 3.960 0.005 0.000 0.296 163 G C -0.420 174.386 174.900 -0.156 0.000 1.121 163 G CA -0.429 44.577 45.100 -0.157 0.000 0.899 163 G HN 0.244 nan 8.290 nan 0.000 0.542 164 D N 1.023 121.315 120.400 -0.181 0.000 2.449 164 D HA 0.062 4.705 4.640 0.005 0.000 0.236 164 D C 1.012 177.051 176.300 -0.435 0.000 1.149 164 D CA 0.376 54.223 54.000 -0.256 0.000 0.878 164 D CB 0.288 40.954 40.800 -0.222 0.000 1.198 164 D HN 0.300 nan 8.370 nan 0.000 0.446 165 R N 0.321 120.359 120.500 -0.770 0.000 3.246 165 R HA -0.124 4.220 4.340 0.005 0.000 0.260 165 R C -1.052 174.779 176.300 -0.782 0.000 1.034 165 R CA 0.583 55.721 56.100 -1.604 0.000 0.691 165 R CB -2.179 27.195 30.300 -1.544 0.000 1.186 165 R HN 0.380 nan 8.270 nan 0.000 0.416 166 A N 1.394 123.996 122.820 -0.363 0.000 2.276 166 A HA 0.568 4.891 4.320 0.005 0.000 0.316 166 A C -1.032 176.598 177.584 0.078 0.000 1.229 166 A CA -0.429 51.578 52.037 -0.051 0.000 0.851 166 A CB 0.727 19.789 19.000 0.102 0.000 1.165 166 A HN 0.324 nan 8.150 nan 0.000 0.513 167 Y N 2.607 122.719 120.300 -0.313 0.000 2.350 167 Y HA 0.675 5.231 4.550 0.010 0.000 0.338 167 Y C -1.903 173.571 175.900 -0.710 0.000 0.961 167 Y CA -2.157 55.809 58.100 -0.225 0.000 1.100 167 Y CB 1.201 39.728 38.460 0.112 0.000 1.179 167 Y HN 0.522 nan 8.280 nan 0.000 0.454 168 F N 5.674 125.525 119.950 -0.164 0.000 2.500 168 F HA 0.456 4.983 4.527 -0.000 0.000 0.349 168 F C -0.149 175.476 175.800 -0.291 0.000 1.127 168 F CA -0.788 57.059 58.000 -0.255 0.000 0.998 168 F CB 1.591 40.491 39.000 -0.167 0.000 1.237 168 F HN 0.278 nan 8.300 nan 0.000 0.439 169 K N 2.309 122.536 120.400 -0.289 0.000 2.323 169 K HA 0.291 4.614 4.320 0.005 0.000 0.259 169 K C -0.557 176.002 176.600 -0.068 0.000 0.947 169 K CA -0.474 55.678 56.287 -0.224 0.000 0.819 169 K CB 1.091 33.356 32.500 -0.391 0.000 1.109 169 K HN 0.627 nan 8.250 nan 0.000 0.429 170 D N 1.890 122.293 120.400 0.005 0.000 2.705 170 D HA -0.151 4.492 4.640 0.005 0.000 0.240 170 D C -1.584 174.753 176.300 0.060 0.000 1.137 170 D CA 0.607 54.627 54.000 0.032 0.000 0.677 170 D CB -0.637 40.169 40.800 0.010 0.000 1.049 170 D HN 0.117 nan 8.370 nan 0.000 0.427 171 V N 0.626 120.607 119.914 0.113 0.000 2.628 171 V HA 0.657 4.780 4.120 0.005 0.000 0.306 171 V C 0.301 176.475 176.094 0.132 0.000 1.045 171 V CA -0.388 62.001 62.300 0.149 0.000 0.905 171 V CB 2.015 33.995 31.823 0.260 0.000 0.997 171 V HN 0.269 nan 8.190 nan 0.000 0.436 172 S N 4.850 120.609 115.700 0.099 0.000 2.449 172 S HA 0.732 5.205 4.470 0.005 0.000 0.310 172 S C -0.993 173.638 174.600 0.052 0.000 1.096 172 S CA -0.574 57.663 58.200 0.061 0.000 1.095 172 S CB 0.479 63.698 63.200 0.032 0.000 1.007 172 S HN 0.542 nan 8.310 nan 0.000 0.474 173 L N 5.104 126.342 121.223 0.026 0.000 2.325 173 L HA 0.624 4.967 4.340 0.005 0.000 0.281 173 L C -0.941 175.901 176.870 -0.047 0.000 1.004 173 L CA -0.934 53.910 54.840 0.007 0.000 0.823 173 L CB 1.813 43.876 42.059 0.007 0.000 1.236 173 L HN 0.354 nan 8.230 nan 0.000 0.415 174 V N 2.431 122.315 119.914 -0.050 0.000 2.417 174 V HA 0.937 5.061 4.120 0.005 0.000 0.291 174 V C 0.412 176.436 176.094 -0.117 0.000 1.024 174 V CA -0.215 62.015 62.300 -0.117 0.000 0.861 174 V CB 1.416 33.182 31.823 -0.095 0.000 0.985 174 V HN 0.979 nan 8.190 nan 0.000 0.436 175 G N 2.699 111.358 108.800 -0.234 0.000 2.489 175 G HA2 0.462 4.426 3.960 0.005 0.000 0.305 175 G HA3 0.462 4.426 3.960 0.005 0.000 0.305 175 G C -1.281 173.370 174.900 -0.416 0.000 1.311 175 G CA -0.226 44.766 45.100 -0.181 0.000 0.813 175 G HN 0.378 nan 8.290 nan 0.000 0.480 176 Y N -0.306 119.950 120.300 -0.073 0.000 3.052 176 Y HA 0.443 4.997 4.550 0.006 0.000 0.176 176 Y C 1.440 177.219 175.900 -0.202 0.000 0.916 176 Y CA 0.219 58.200 58.100 -0.199 0.000 1.720 176 Y CB -0.041 38.238 38.460 -0.302 0.000 1.299 176 Y HN 0.467 nan 8.280 nan 0.000 0.428 177 Q N 1.423 121.182 119.800 -0.069 0.000 2.288 177 Q HA 0.126 4.470 4.340 0.005 0.000 0.258 177 Q C -1.192 174.756 176.000 -0.086 0.000 0.957 177 Q CA 0.060 55.788 55.803 -0.127 0.000 0.919 177 Q CB 0.314 28.936 28.738 -0.193 0.000 1.185 177 Q HN 0.442 nan 8.270 nan 0.000 0.408 178 D N 2.797 123.114 120.400 -0.139 0.000 2.835 178 D HA -0.163 4.480 4.640 0.005 0.000 0.230 178 D C 0.242 176.654 176.300 0.187 0.000 1.130 178 D CA 1.325 55.204 54.000 -0.202 0.000 0.738 178 D CB -1.272 39.192 40.800 -0.560 0.000 1.090 178 D HN 0.716 nan 8.370 nan 0.000 0.433 179 T N -0.783 113.891 114.554 0.200 0.000 2.635 179 T HA -0.152 4.201 4.350 0.005 0.000 0.267 179 T C 0.975 175.806 174.700 0.219 0.000 1.040 179 T CA 0.933 63.137 62.100 0.173 0.000 1.156 179 T CB 0.107 69.041 68.868 0.110 0.000 0.863 179 T HN 0.261 nan 8.240 nan 0.000 0.430 180 L N 0.854 122.237 121.223 0.266 0.000 2.325 180 L HA 0.497 4.841 4.340 0.005 0.000 0.281 180 L C -1.593 175.355 176.870 0.131 0.000 1.004 180 L CA -1.183 53.765 54.840 0.181 0.000 0.823 180 L CB 1.241 43.331 42.059 0.053 0.000 1.236 180 L HN 0.098 nan 8.230 nan 0.000 0.415 181 Y N 6.117 126.332 120.300 -0.142 0.000 2.356 181 Y HA 0.601 5.156 4.550 0.007 0.000 0.334 181 Y C -0.901 174.939 175.900 -0.099 0.000 0.958 181 Y CA -1.611 56.126 58.100 -0.605 0.000 1.196 181 Y CB 1.344 39.464 38.460 -0.566 0.000 1.137 181 Y HN 0.418 nan 8.280 nan 0.000 0.485 182 V N 2.829 122.854 119.914 0.185 0.000 2.350 182 V HA 0.740 4.863 4.120 0.005 0.000 0.285 182 V C -0.340 175.871 176.094 0.195 0.000 1.014 182 V CA -0.640 61.788 62.300 0.214 0.000 0.831 182 V CB 1.100 33.089 31.823 0.276 0.000 1.000 182 V HN 0.667 nan 8.190 nan 0.000 0.433 183 S N 3.383 119.148 115.700 0.109 0.000 2.538 183 S HA 0.872 5.345 4.470 0.005 0.000 0.288 183 S C 0.618 175.230 174.600 0.021 0.000 1.108 183 S CA 0.869 59.117 58.200 0.079 0.000 0.971 183 S CB 1.423 64.647 63.200 0.041 0.000 1.041 183 S HN 2.471 nan 8.310 nan 0.000 0.483 184 G N 3.868 112.688 108.800 0.033 0.000 3.675 184 G HA2 -0.166 3.798 3.960 0.005 0.000 0.275 184 G HA3 -0.166 3.798 3.960 0.005 0.000 0.275 184 G C 0.700 175.608 174.900 0.013 0.000 1.648 184 G CA 0.284 45.385 45.100 0.001 0.000 1.093 184 G HN 1.418 nan 8.290 nan 0.000 0.617 185 G N 0.395 109.187 108.800 -0.013 0.000 2.582 185 G HA2 0.578 4.542 3.960 0.005 0.000 0.232 185 G HA3 0.578 4.542 3.960 0.005 0.000 0.232 185 G C -0.002 174.911 174.900 0.020 0.000 1.458 185 G CA 0.078 45.165 45.100 -0.022 0.000 1.062 185 G HN 0.798 nan 8.290 nan 0.000 0.566 186 R N -0.480 120.005 120.500 -0.024 0.000 2.407 186 R HA 0.562 4.905 4.340 0.005 0.000 0.303 186 R C -0.370 175.970 176.300 0.066 0.000 0.981 186 R CA -0.254 55.888 56.100 0.070 0.000 0.905 186 R CB 1.772 32.152 30.300 0.133 0.000 1.099 186 R HN 0.624 nan 8.270 nan 0.000 0.459 187 S N 1.456 117.308 115.700 0.253 0.000 2.569 187 S HA 0.679 5.153 4.470 0.005 0.000 0.280 187 S C -1.309 173.527 174.600 0.394 0.000 1.111 187 S CA -0.873 57.513 58.200 0.310 0.000 0.887 187 S CB 1.572 64.945 63.200 0.289 0.000 1.095 187 S HN 0.445 nan 8.310 nan 0.000 0.476 188 F N 1.931 121.954 119.950 0.122 0.000 2.539 188 F HA 0.745 5.275 4.527 0.006 0.000 0.318 188 F C -2.231 173.520 175.800 -0.082 0.000 1.135 188 F CA -1.914 56.084 58.000 -0.004 0.000 0.915 188 F CB 1.083 39.982 39.000 -0.169 0.000 1.176 188 F HN 0.620 nan 8.300 nan 0.000 0.440 189 F N 3.900 123.631 119.950 -0.366 0.000 2.449 189 F HA 0.544 5.073 4.527 0.003 0.000 0.342 189 F C 0.128 175.622 175.800 -0.510 0.000 1.127 189 F CA -0.741 57.106 58.000 -0.255 0.000 0.975 189 F CB 1.960 40.941 39.000 -0.032 0.000 1.146 189 F HN 0.410 nan 8.300 nan 0.000 0.444 190 S N 2.234 117.770 115.700 -0.274 0.000 2.532 190 S HA 0.452 4.925 4.470 0.005 0.000 0.299 190 S C -0.808 173.793 174.600 0.001 0.000 1.105 190 S CA -0.683 57.373 58.200 -0.239 0.000 1.018 190 S CB 0.597 63.629 63.200 -0.280 0.000 1.021 190 S HN 0.692 nan 8.310 nan 0.000 0.483 191 D N 1.419 121.853 120.400 0.057 0.000 2.708 191 D HA -0.141 4.502 4.640 0.005 0.000 0.236 191 D C 0.261 176.612 176.300 0.085 0.000 1.146 191 D CA 1.225 55.269 54.000 0.073 0.000 0.662 191 D CB -2.340 38.494 40.800 0.057 0.000 1.059 191 D HN 0.704 nan 8.370 nan 0.000 0.428 192 c N -1.108 117.564 118.600 0.120 0.000 2.401 192 c HA 0.818 5.391 4.570 0.005 0.000 0.356 192 c C 0.390 174.543 174.090 0.105 0.000 1.192 192 c CA -1.069 55.346 56.329 0.143 0.000 2.028 192 c CB 2.368 45.027 42.510 0.247 0.000 2.344 192 c HN 0.391 nan 8.230 nan 0.000 0.525 193 R N 1.552 122.101 120.500 0.081 0.000 2.534 193 R HA 0.810 5.153 4.340 0.005 0.000 0.301 193 R C -1.650 174.660 176.300 0.018 0.000 0.961 193 R CA -0.567 55.553 56.100 0.033 0.000 0.871 193 R CB 1.055 31.357 30.300 0.004 0.000 1.170 193 R HN 0.914 nan 8.270 nan 0.000 0.446 194 I N 3.025 123.591 120.570 -0.006 0.000 2.534 194 I HA 0.249 4.422 4.170 0.005 0.000 0.288 194 I C -0.491 175.531 176.117 -0.158 0.000 1.077 194 I CA -0.599 60.685 61.300 -0.026 0.000 1.051 194 I CB 2.273 40.300 38.000 0.044 0.000 1.234 194 I HN 0.657 nan 8.210 nan 0.000 0.425 195 S N 3.949 119.450 115.700 -0.332 0.000 2.566 195 S HA 1.026 5.499 4.470 0.005 0.000 0.298 195 S C -0.402 173.632 174.600 -0.943 0.000 1.083 195 S CA -0.452 57.360 58.200 -0.647 0.000 0.978 195 S CB 2.551 65.488 63.200 -0.439 0.000 1.073 195 S HN 1.081 nan 8.310 nan 0.000 0.491 196 G N 0.294 108.313 108.800 -1.303 0.000 2.321 196 G HA2 0.473 4.437 3.960 0.005 0.000 0.296 196 G HA3 0.473 4.437 3.960 0.005 0.000 0.296 196 G C -0.119 174.488 174.900 -0.487 0.000 1.287 196 G CA 0.145 44.694 45.100 -0.918 0.000 0.846 196 G HN 1.310 nan 8.290 nan 0.000 0.508 197 T N -3.455 111.108 114.554 0.015 0.000 3.518 197 T HA 0.465 4.818 4.350 0.005 0.000 0.211 197 T C 0.370 175.268 174.700 0.330 0.000 0.940 197 T CA 0.683 62.920 62.100 0.228 0.000 1.307 197 T CB -0.076 68.783 68.868 -0.015 0.000 1.392 197 T HN 0.930 nan 8.240 nan 0.000 0.382 198 V N 3.360 123.337 119.914 0.104 0.000 2.383 198 V HA 0.364 4.487 4.120 0.005 0.000 0.275 198 V C -0.721 175.412 176.094 0.065 0.000 1.036 198 V CA -0.308 62.056 62.300 0.107 0.000 0.889 198 V CB 0.519 32.349 31.823 0.012 0.000 0.985 198 V HN 0.746 nan 8.190 nan 0.000 0.459 199 D N 3.570 124.031 120.400 0.102 0.000 2.689 199 D HA -0.261 4.382 4.640 0.005 0.000 0.237 199 D C 0.607 176.877 176.300 -0.050 0.000 1.148 199 D CA 1.262 55.214 54.000 -0.080 0.000 0.656 199 D CB -0.983 39.608 40.800 -0.349 0.000 1.050 199 D HN 0.733 nan 8.370 nan 0.000 0.426 200 F N -1.271 118.686 119.950 0.012 0.000 2.661 200 F HA 0.232 4.763 4.527 0.007 0.000 0.298 200 F C 0.665 176.512 175.800 0.078 0.000 1.137 200 F CA -0.192 57.820 58.000 0.020 0.000 1.454 200 F CB 0.106 39.092 39.000 -0.022 0.000 1.103 200 F HN 0.037 nan 8.300 nan 0.000 0.577 201 I N 2.334 122.830 120.570 -0.124 0.000 2.439 201 I HA 0.362 4.535 4.170 0.005 0.000 0.285 201 I C -1.128 175.081 176.117 0.154 0.000 1.021 201 I CA -0.954 60.335 61.300 -0.019 0.000 1.091 201 I CB 1.506 39.331 38.000 -0.291 0.000 1.242 201 I HN 0.086 nan 8.210 nan 0.000 0.439 202 F N 4.295 124.250 119.950 0.008 0.000 2.645 202 F HA 0.984 5.519 4.527 0.013 0.000 0.310 202 F C -0.153 175.800 175.800 0.255 0.000 1.102 202 F CA -0.811 57.214 58.000 0.042 0.000 0.952 202 F CB 1.576 40.443 39.000 -0.221 0.000 1.326 202 F HN 0.675 nan 8.300 nan 0.000 0.456 203 G N 1.714 110.744 108.800 0.383 0.000 2.343 203 G HA2 0.135 4.098 3.960 0.005 0.000 0.465 203 G HA3 0.135 4.098 3.960 0.005 0.000 0.465 203 G C -1.022 174.069 174.900 0.318 0.000 1.282 203 G CA -0.157 45.199 45.100 0.427 0.000 0.996 203 G HN 1.270 nan 8.290 nan 0.000 0.521 204 D N -0.196 120.346 120.400 0.237 0.000 2.398 204 D HA 0.266 4.910 4.640 0.005 0.000 0.210 204 D C 1.189 177.570 176.300 0.134 0.000 1.094 204 D CA 0.687 54.769 54.000 0.137 0.000 0.839 204 D CB 0.335 41.169 40.800 0.057 0.000 0.963 204 D HN 0.898 nan 8.370 nan 0.000 0.506 205 G N 0.448 109.346 108.800 0.163 0.000 2.667 205 G HA2 0.257 4.221 3.960 0.005 0.000 0.250 205 G HA3 0.257 4.221 3.960 0.005 0.000 0.250 205 G C -0.179 174.832 174.900 0.186 0.000 1.212 205 G CA -0.175 45.018 45.100 0.154 0.000 0.874 205 G HN 0.046 nan 8.290 nan 0.000 0.561 206 T N 0.864 115.525 114.554 0.179 0.000 2.747 206 T HA 0.533 4.886 4.350 0.005 0.000 0.301 206 T C 0.223 175.057 174.700 0.222 0.000 0.952 206 T CA 0.178 62.407 62.100 0.214 0.000 0.983 206 T CB 0.845 69.835 68.868 0.202 0.000 0.930 206 T HN 0.819 nan 8.240 nan 0.000 0.494 207 A N 4.063 127.029 122.820 0.244 0.000 2.332 207 A HA 0.709 5.033 4.320 0.005 0.000 0.300 207 A C -0.826 176.803 177.584 0.075 0.000 1.153 207 A CA -0.742 51.403 52.037 0.179 0.000 0.764 207 A CB 0.781 19.931 19.000 0.250 0.000 1.174 207 A HN 0.694 nan 8.150 nan 0.000 0.467 208 L N 2.764 124.010 121.223 0.039 0.000 2.295 208 L HA 0.846 5.189 4.340 0.005 0.000 0.285 208 L C -1.626 175.257 176.870 0.022 0.000 1.035 208 L CA -0.391 54.542 54.840 0.155 0.000 0.806 208 L CB 0.549 42.761 42.059 0.254 0.000 1.214 208 L HN 0.503 nan 8.230 nan 0.000 0.426 209 F N 4.713 124.866 119.950 0.338 0.000 2.460 209 F HA 0.471 5.005 4.527 0.012 0.000 0.341 209 F C 0.188 176.124 175.800 0.227 0.000 1.130 209 F CA -0.558 57.595 58.000 0.255 0.000 0.962 209 F CB 1.263 40.343 39.000 0.133 0.000 1.171 209 F HN 0.527 nan 8.300 nan 0.000 0.436 210 N N 2.559 121.453 118.700 0.323 0.000 2.314 210 N HA 0.195 4.939 4.740 0.005 0.000 0.294 210 N C -0.300 175.332 175.510 0.202 0.000 1.029 210 N CA -0.314 52.910 53.050 0.289 0.000 0.845 210 N CB 1.197 39.913 38.487 0.380 0.000 1.321 210 N HN 0.745 nan 8.380 nan 0.000 0.481 211 N N 1.757 120.572 118.700 0.192 0.000 2.740 211 N HA -0.177 4.566 4.740 0.005 0.000 0.248 211 N C -1.562 174.029 175.510 0.136 0.000 1.062 211 N CA 0.481 53.621 53.050 0.150 0.000 0.704 211 N CB -1.647 36.918 38.487 0.131 0.000 0.968 211 N HN 0.430 nan 8.380 nan 0.000 0.547 212 c N 0.248 118.942 118.600 0.157 0.000 2.365 212 c HA 0.458 5.031 4.570 0.005 0.000 0.349 212 c C 0.103 174.250 174.090 0.094 0.000 1.191 212 c CA -1.031 55.381 56.329 0.139 0.000 2.114 212 c CB 1.217 43.842 42.510 0.193 0.000 2.367 212 c HN 0.382 nan 8.230 nan 0.000 0.530 213 D N 2.581 123.020 120.400 0.064 0.000 2.313 213 D HA 0.376 5.019 4.640 0.005 0.000 0.239 213 D C -0.593 175.722 176.300 0.025 0.000 1.142 213 D CA 0.225 54.242 54.000 0.029 0.000 0.847 213 D CB 0.949 41.752 40.800 0.004 0.000 1.082 213 D HN 0.383 nan 8.370 nan 0.000 0.480 214 L N 2.341 123.586 121.223 0.036 0.000 2.276 214 L HA 0.373 4.716 4.340 0.005 0.000 0.286 214 L C -0.282 176.614 176.870 0.043 0.000 1.024 214 L CA -0.926 53.971 54.840 0.095 0.000 0.826 214 L CB 1.437 43.575 42.059 0.133 0.000 1.211 214 L HN -0.051 nan 8.230 nan 0.000 0.422 215 V N 2.106 121.960 119.914 -0.100 0.000 2.328 215 V HA 0.247 4.371 4.120 0.005 0.000 0.278 215 V C 0.355 176.187 176.094 -0.437 0.000 1.021 215 V CA -0.337 61.815 62.300 -0.248 0.000 0.838 215 V CB 1.416 33.092 31.823 -0.245 0.000 0.999 215 V HN 0.742 nan 8.190 nan 0.000 0.447 216 S N 5.912 121.346 115.700 -0.443 0.000 2.499 216 S HA 0.472 4.945 4.470 0.005 0.000 0.275 216 S C 0.226 174.534 174.600 -0.487 0.000 1.257 216 S CA -0.585 57.196 58.200 -0.699 0.000 1.050 216 S CB 0.458 62.861 63.200 -1.328 0.000 0.937 216 S HN 0.644 nan 8.310 nan 0.000 0.490 217 R N 1.367 121.724 120.500 -0.239 0.000 2.536 217 R HA 0.289 4.632 4.340 0.005 0.000 0.279 217 R C -0.541 175.860 176.300 0.169 0.000 1.001 217 R CA -0.766 55.307 56.100 -0.045 0.000 1.027 217 R CB 0.715 30.970 30.300 -0.074 0.000 1.096 217 R HN 0.631 nan 8.270 nan 0.000 0.502 218 Y N 1.646 121.984 120.300 0.064 0.000 2.511 218 Y HA 0.001 4.554 4.550 0.005 0.000 0.332 218 Y C -0.188 175.801 175.900 0.148 0.000 1.177 218 Y CA 0.369 58.528 58.100 0.100 0.000 1.422 218 Y CB 0.570 39.061 38.460 0.052 0.000 1.271 218 Y HN 0.333 nan 8.280 nan 0.000 0.550 219 R N 5.272 125.374 120.500 -0.664 0.000 2.310 219 R HA 0.447 4.790 4.340 0.005 0.000 0.316 219 R C 0.524 176.351 176.300 -0.788 0.000 1.004 219 R CA 0.047 55.839 56.100 -0.513 0.000 0.900 219 R CB 1.160 31.359 30.300 -0.168 0.000 1.152 219 R HN 0.918 nan 8.270 nan 0.000 0.513 220 A N 2.513 124.982 122.820 -0.585 0.000 2.019 220 A HA -0.170 4.153 4.320 0.005 0.000 0.219 220 A C 1.395 178.893 177.584 -0.144 0.000 1.164 220 A CA 1.557 53.443 52.037 -0.252 0.000 0.644 220 A CB -0.064 18.951 19.000 0.026 0.000 0.805 220 A HN 0.774 nan 8.150 nan 0.000 0.449 221 D N -0.805 119.512 120.400 -0.137 0.000 2.340 221 D HA 0.066 4.709 4.640 0.005 0.000 0.220 221 D C 0.064 176.323 176.300 -0.069 0.000 1.039 221 D CA 0.169 54.114 54.000 -0.092 0.000 0.866 221 D CB -0.194 40.542 40.800 -0.107 0.000 0.913 221 D HN 0.148 nan 8.370 nan 0.000 0.523 222 V N 1.340 121.198 119.914 -0.094 0.000 2.370 222 V HA 0.150 4.273 4.120 0.005 0.000 0.279 222 V C 0.519 176.577 176.094 -0.060 0.000 1.029 222 V CA -0.966 61.291 62.300 -0.073 0.000 0.870 222 V CB 1.538 33.303 31.823 -0.095 0.000 0.984 222 V HN -0.062 nan 8.190 nan 0.000 0.451 223 K N 2.307 122.684 120.400 -0.038 0.000 2.414 223 K HA 0.173 4.497 4.320 0.005 0.000 0.272 223 K C 0.624 177.212 176.600 -0.020 0.000 0.993 223 K CA -0.019 56.254 56.287 -0.023 0.000 0.964 223 K CB 0.458 32.948 32.500 -0.018 0.000 0.925 223 K HN 0.650 nan 8.250 nan 0.000 0.487 224 S N 0.707 116.404 115.700 -0.006 0.000 2.563 224 S HA 0.118 4.591 4.470 0.005 0.000 0.294 224 S C 1.203 175.795 174.600 -0.014 0.000 1.279 224 S CA 1.248 59.448 58.200 0.000 0.000 1.069 224 S CB -0.295 62.911 63.200 0.009 0.000 0.828 224 S HN 0.837 nan 8.310 nan 0.000 0.497 225 G N 4.358 113.146 108.800 -0.020 0.000 2.217 225 G HA2 -0.216 3.747 3.960 0.005 0.000 0.246 225 G HA3 -0.216 3.747 3.960 0.005 0.000 0.246 225 G C 0.045 174.909 174.900 -0.060 0.000 0.990 225 G CA -0.014 45.063 45.100 -0.038 0.000 0.627 225 G HN 0.650 nan 8.290 nan 0.000 0.522 226 N N -0.220 118.447 118.700 -0.056 0.000 2.482 226 N HA 0.574 5.318 4.740 0.005 0.000 0.279 226 N C 0.272 175.723 175.510 -0.097 0.000 1.182 226 N CA -0.382 52.626 53.050 -0.069 0.000 0.969 226 N CB 1.594 40.053 38.487 -0.047 0.000 1.201 226 N HN 0.114 nan 8.380 nan 0.000 0.523 227 V N 1.222 121.067 119.914 -0.115 0.000 2.508 227 V HA 0.057 4.180 4.120 0.005 0.000 0.281 227 V C 1.213 177.143 176.094 -0.273 0.000 1.041 227 V CA 0.224 62.415 62.300 -0.181 0.000 1.016 227 V CB 0.995 32.721 31.823 -0.162 0.000 0.984 227 V HN 0.693 nan 8.190 nan 0.000 0.478 228 S N 2.798 118.250 115.700 -0.414 0.000 2.425 228 S HA 0.334 4.807 4.470 0.005 0.000 0.225 228 S C 0.728 174.838 174.600 -0.818 0.000 1.024 228 S CA 0.835 58.725 58.200 -0.517 0.000 0.951 228 S CB 0.317 63.272 63.200 -0.409 0.000 0.796 228 S HN 1.116 nan 8.310 nan 0.000 0.498 229 G N -0.613 107.406 108.800 -1.301 0.000 2.340 229 G HA2 0.522 4.485 3.960 0.005 0.000 0.299 229 G HA3 0.522 4.485 3.960 0.005 0.000 0.299 229 G C -2.403 171.831 174.900 -1.109 0.000 1.291 229 G CA -0.829 43.629 45.100 -1.071 0.000 0.841 229 G HN 0.147 nan 8.290 nan 0.000 0.500 230 Y N -0.514 119.795 120.300 0.015 0.000 2.396 230 Y HA 0.477 5.030 4.550 0.006 0.000 0.332 230 Y C 0.852 176.724 175.900 -0.046 0.000 1.034 230 Y CA -0.856 57.253 58.100 0.015 0.000 1.057 230 Y CB 1.954 40.402 38.460 -0.020 0.000 1.220 230 Y HN 0.373 nan 8.280 nan 0.000 0.440 231 L N 1.356 122.547 121.223 -0.053 0.000 2.017 231 L HA -0.067 4.277 4.340 0.005 0.000 0.208 231 L C 1.187 177.706 176.870 -0.586 0.000 1.073 231 L CA 1.865 56.354 54.840 -0.585 0.000 0.745 231 L CB -0.446 41.417 42.059 -0.326 0.000 0.894 231 L HN 0.819 nan 8.230 nan 0.000 0.432 232 T N -3.352 111.085 114.554 -0.195 0.000 2.893 232 T HA 0.789 5.142 4.350 0.005 0.000 0.291 232 T C -0.596 174.127 174.700 0.039 0.000 1.028 232 T CA -0.357 61.687 62.100 -0.094 0.000 0.995 232 T CB 2.247 71.088 68.868 -0.045 0.000 1.051 232 T HN 0.101 nan 8.240 nan 0.000 0.470 233 A N 3.638 126.526 122.820 0.114 0.000 2.943 233 A HA 0.668 4.992 4.320 0.005 0.000 0.327 233 A C -2.950 174.853 177.584 0.364 0.000 1.141 233 A CA -1.540 50.618 52.037 0.202 0.000 0.773 233 A CB 0.652 19.679 19.000 0.046 0.000 1.143 233 A HN 0.684 nan 8.150 nan 0.000 0.463 234 P HA 0.237 nan 4.420 nan 0.000 0.284 234 P C 0.324 177.796 177.300 0.285 0.000 1.253 234 P CA -0.138 63.160 63.100 0.331 0.000 0.800 234 P CB 1.646 33.525 31.700 0.298 0.000 0.961 235 S N -0.687 115.141 115.700 0.213 0.000 2.741 235 S HA 0.119 4.592 4.470 0.005 0.000 0.247 235 S C 0.232 174.779 174.600 -0.088 0.000 1.050 235 S CA -0.396 57.776 58.200 -0.048 0.000 1.025 235 S CB -1.107 61.960 63.200 -0.221 0.000 0.897 235 S HN 0.370 nan 8.310 nan 0.000 0.508 236 T N 3.909 118.466 114.554 0.004 0.000 2.866 236 T HA 0.016 4.370 4.350 0.005 0.000 0.293 236 T C 0.272 174.938 174.700 -0.057 0.000 1.005 236 T CA -0.055 62.052 62.100 0.012 0.000 1.162 236 T CB -0.045 68.865 68.868 0.070 0.000 0.968 236 T HN 0.531 nan 8.240 nan 0.000 0.530 237 N N 1.946 120.617 118.700 -0.048 0.000 2.458 237 N HA -0.049 4.694 4.740 0.005 0.000 0.258 237 N C 1.244 176.729 175.510 -0.043 0.000 1.219 237 N CA -0.455 52.561 53.050 -0.057 0.000 0.902 237 N CB 0.422 38.888 38.487 -0.035 0.000 1.076 237 N HN 0.548 nan 8.380 nan 0.000 0.455 238 I N 3.709 124.250 120.570 -0.048 0.000 2.399 238 I HA -0.244 3.930 4.170 0.005 0.000 0.254 238 I C 1.354 177.453 176.117 -0.030 0.000 1.146 238 I CA 1.415 62.694 61.300 -0.036 0.000 1.412 238 I CB -0.271 37.713 38.000 -0.028 0.000 1.076 238 I HN 0.574 nan 8.210 nan 0.000 0.432 239 N N 0.369 119.053 118.700 -0.027 0.000 2.398 239 N HA -0.033 4.710 4.740 0.005 0.000 0.188 239 N C 0.477 175.967 175.510 -0.033 0.000 1.122 239 N CA 0.122 53.155 53.050 -0.028 0.000 0.866 239 N CB 0.025 38.501 38.487 -0.020 0.000 0.970 239 N HN 0.559 nan 8.380 nan 0.000 0.462 240 Q N 1.079 120.862 119.800 -0.028 0.000 2.256 240 Q HA 0.092 4.435 4.340 0.005 0.000 0.254 240 Q C 0.903 176.865 176.000 -0.063 0.000 0.916 240 Q CA -0.388 55.402 55.803 -0.021 0.000 0.932 240 Q CB 1.420 30.166 28.738 0.014 0.000 1.207 240 Q HN -0.219 nan 8.270 nan 0.000 0.426 241 K N 3.061 123.383 120.400 -0.130 0.000 2.057 241 K HA -0.047 4.277 4.320 0.005 0.000 0.206 241 K C -0.715 175.587 176.600 -0.497 0.000 1.050 241 K CA 1.594 57.656 56.287 -0.374 0.000 0.935 241 K CB 0.242 32.435 32.500 -0.511 0.000 0.715 241 K HN 0.545 nan 8.250 nan 0.000 0.439 242 Y N -1.150 119.189 120.300 0.065 0.000 2.376 242 Y HA 0.521 5.059 4.550 -0.020 0.000 0.340 242 Y C 0.892 176.879 175.900 0.144 0.000 0.965 242 Y CA -0.639 57.536 58.100 0.124 0.000 1.078 242 Y CB 2.231 40.757 38.460 0.109 0.000 1.193 242 Y HN 0.034 nan 8.280 nan 0.000 0.452 243 G N 1.938 110.944 108.800 0.342 0.000 3.198 243 G HA2 0.370 4.333 3.960 0.005 0.000 0.203 243 G HA3 0.370 4.333 3.960 0.005 0.000 0.203 243 G C -0.720 174.363 174.900 0.304 0.000 1.950 243 G CA -0.717 44.548 45.100 0.275 0.000 0.798 243 G HN 0.437 nan 8.290 nan 0.000 0.720 244 L N 1.649 123.044 121.223 0.286 0.000 2.261 244 L HA 0.493 4.836 4.340 0.005 0.000 0.289 244 L C -0.879 176.137 176.870 0.243 0.000 1.059 244 L CA -0.534 54.488 54.840 0.303 0.000 0.816 244 L CB 1.523 43.715 42.059 0.222 0.000 1.191 244 L HN -0.048 nan 8.230 nan 0.000 0.431 245 V N 5.347 125.451 119.914 0.315 0.000 2.409 245 V HA 0.439 4.562 4.120 0.005 0.000 0.291 245 V C -0.111 176.147 176.094 0.273 0.000 1.020 245 V CA -0.352 62.090 62.300 0.237 0.000 0.848 245 V CB 2.008 34.001 31.823 0.283 0.000 0.990 245 V HN 0.480 nan 8.190 nan 0.000 0.430 246 I N 4.796 125.409 120.570 0.072 0.000 2.382 246 I HA 0.563 4.736 4.170 0.005 0.000 0.286 246 I C 0.279 176.506 176.117 0.184 0.000 1.002 246 I CA 0.042 61.406 61.300 0.105 0.000 1.135 246 I CB 2.135 39.994 38.000 -0.235 0.000 1.288 246 I HN 0.761 nan 8.210 nan 0.000 0.448 247 T N 0.872 115.577 114.554 0.251 0.000 2.876 247 T HA 0.461 4.815 4.350 0.005 0.000 0.289 247 T C 0.054 174.897 174.700 0.238 0.000 1.014 247 T CA -0.877 61.369 62.100 0.243 0.000 0.986 247 T CB 1.044 70.050 68.868 0.229 0.000 1.021 247 T HN 0.669 nan 8.240 nan 0.000 0.458 248 N N 0.721 119.560 118.700 0.232 0.000 2.716 248 N HA -0.165 4.578 4.740 0.005 0.000 0.250 248 N C -0.217 175.409 175.510 0.194 0.000 1.033 248 N CA 0.757 53.935 53.050 0.215 0.000 0.727 248 N CB -1.052 37.548 38.487 0.189 0.000 0.950 248 N HN 0.608 nan 8.380 nan 0.000 0.541 249 S N -0.425 115.386 115.700 0.186 0.000 2.786 249 S HA 0.673 5.146 4.470 0.005 0.000 0.307 249 S C 0.128 174.772 174.600 0.074 0.000 1.121 249 S CA -0.789 57.498 58.200 0.145 0.000 0.975 249 S CB 1.747 65.049 63.200 0.170 0.000 1.220 249 S HN 0.213 nan 8.310 nan 0.000 0.550 250 R N 0.734 121.260 120.500 0.043 0.000 2.502 250 R HA 0.489 4.832 4.340 0.005 0.000 0.298 250 R C -1.785 174.502 176.300 -0.022 0.000 1.018 250 R CA -0.370 55.715 56.100 -0.024 0.000 0.899 250 R CB 1.672 31.967 30.300 -0.009 0.000 1.181 250 R HN 0.285 nan 8.270 nan 0.000 0.444 251 V N 6.098 125.971 119.914 -0.068 0.000 2.334 251 V HA 0.382 4.505 4.120 0.005 0.000 0.267 251 V C 0.239 176.354 176.094 0.035 0.000 1.040 251 V CA -0.335 61.939 62.300 -0.043 0.000 0.866 251 V CB 0.410 32.120 31.823 -0.189 0.000 1.019 251 V HN 0.606 nan 8.190 nan 0.000 0.468 252 I N 3.066 123.640 120.570 0.008 0.000 2.892 252 I HA 0.795 4.968 4.170 0.005 0.000 0.306 252 I C -0.107 175.745 176.117 -0.440 0.000 1.078 252 I CA -1.386 59.848 61.300 -0.110 0.000 1.032 252 I CB 2.234 40.167 38.000 -0.112 0.000 1.229 252 I HN 0.573 nan 8.210 nan 0.000 0.435 253 R N 1.884 122.014 120.500 -0.616 0.000 2.457 253 R HA 0.313 4.656 4.340 0.005 0.000 0.284 253 R C 0.486 176.589 176.300 -0.328 0.000 1.024 253 R CA -0.599 55.110 56.100 -0.652 0.000 1.025 253 R CB 1.727 31.660 30.300 -0.612 0.000 1.063 253 R HN 0.891 nan 8.270 nan 0.000 0.493 254 E N 1.594 121.630 120.200 -0.273 0.000 2.110 254 E HA -0.133 4.220 4.350 0.005 0.000 0.193 254 E C -0.289 176.236 176.600 -0.125 0.000 0.988 254 E CA 1.271 57.567 56.400 -0.173 0.000 0.804 254 E CB 0.279 29.897 29.700 -0.137 0.000 0.745 254 E HN 0.732 nan 8.360 nan 0.000 0.458 255 S N -1.337 114.293 115.700 -0.116 0.000 2.625 255 S HA 0.194 4.667 4.470 0.005 0.000 0.271 255 S C -0.251 174.294 174.600 -0.092 0.000 1.161 255 S CA -0.638 57.502 58.200 -0.100 0.000 0.820 255 S CB 1.231 64.365 63.200 -0.110 0.000 1.137 255 S HN -0.048 nan 8.310 nan 0.000 0.470 256 D N 1.394 121.743 120.400 -0.084 0.000 2.309 256 D HA 0.032 4.675 4.640 0.005 0.000 0.212 256 D C 1.502 177.775 176.300 -0.045 0.000 0.968 256 D CA 1.262 55.225 54.000 -0.061 0.000 0.882 256 D CB -0.249 40.516 40.800 -0.057 0.000 0.918 256 D HN 0.474 nan 8.370 nan 0.000 0.503 257 S N -0.421 115.230 115.700 -0.081 0.000 2.522 257 S HA 0.015 4.488 4.470 0.005 0.000 0.227 257 S C 0.854 175.551 174.600 0.163 0.000 0.986 257 S CA -0.086 58.074 58.200 -0.067 0.000 0.929 257 S CB 0.441 63.388 63.200 -0.422 0.000 0.769 257 S HN 0.030 nan 8.310 nan 0.000 0.529 258 V N 4.816 124.820 119.914 0.150 0.000 2.421 258 V HA 0.133 4.257 4.120 0.005 0.000 0.271 258 V C -2.200 173.984 176.094 0.149 0.000 1.031 258 V CA -1.599 60.819 62.300 0.197 0.000 1.032 258 V CB -0.104 31.752 31.823 0.056 0.000 1.009 258 V HN 0.161 nan 8.190 nan 0.000 0.477 259 P HA 0.225 nan 4.420 nan 0.000 0.272 259 P C -0.145 177.243 177.300 0.147 0.000 1.223 259 P CA -0.177 63.002 63.100 0.132 0.000 0.784 259 P CB 0.540 32.307 31.700 0.112 0.000 0.923 260 A N 2.567 125.451 122.820 0.106 0.000 2.531 260 A HA 0.054 4.377 4.320 0.005 0.000 0.236 260 A C 0.430 178.083 177.584 0.115 0.000 1.062 260 A CA 0.066 52.165 52.037 0.103 0.000 0.760 260 A CB -0.786 18.250 19.000 0.060 0.000 0.995 260 A HN 0.659 nan 8.150 nan 0.000 0.501 261 K N 0.367 120.848 120.400 0.135 0.000 3.148 261 K HA -0.180 4.143 4.320 0.005 0.000 0.267 261 K C 0.749 177.512 176.600 0.272 0.000 0.996 261 K CA 0.865 57.273 56.287 0.201 0.000 0.737 261 K CB -1.901 30.664 32.500 0.108 0.000 1.308 261 K HN 1.010 nan 8.250 nan 0.000 0.470 262 S N -1.745 114.139 115.700 0.305 0.000 2.526 262 S HA 0.126 4.600 4.470 0.005 0.000 0.220 262 S C 0.040 174.732 174.600 0.153 0.000 1.017 262 S CA -0.334 57.996 58.200 0.216 0.000 0.930 262 S CB 0.247 63.557 63.200 0.183 0.000 0.856 262 S HN 0.317 nan 8.310 nan 0.000 0.497 263 Y N 1.511 121.851 120.300 0.066 0.000 2.391 263 Y HA 0.685 5.238 4.550 0.005 0.000 0.341 263 Y C 0.674 176.071 175.900 -0.837 0.000 0.965 263 Y CA -0.735 57.224 58.100 -0.234 0.000 1.067 263 Y CB 1.776 40.164 38.460 -0.119 0.000 1.199 263 Y HN 0.238 nan 8.280 nan 0.000 0.450 264 G N 2.811 111.216 108.800 -0.659 0.000 2.448 264 G HA2 0.365 4.328 3.960 0.005 0.000 0.285 264 G HA3 0.365 4.328 3.960 0.005 0.000 0.285 264 G C 0.505 175.161 174.900 -0.406 0.000 1.176 264 G CA -0.528 44.148 45.100 -0.706 0.000 0.852 264 G HN 0.839 nan 8.290 nan 0.000 0.530 265 L N 0.918 121.763 121.223 -0.629 0.000 2.156 265 L HA 0.234 4.578 4.340 0.005 0.000 0.208 265 L C 1.478 178.208 176.870 -0.234 0.000 1.095 265 L CA 1.179 55.615 54.840 -0.673 0.000 0.770 265 L CB -0.293 40.841 42.059 -1.541 0.000 0.914 265 L HN 0.690 nan 8.230 nan 0.000 0.439 266 G N -0.294 108.468 108.800 -0.064 0.000 2.519 266 G HA2 0.511 4.474 3.960 0.005 0.000 0.292 266 G HA3 0.511 4.474 3.960 0.005 0.000 0.292 266 G C -1.658 173.290 174.900 0.080 0.000 1.507 266 G CA -0.831 44.290 45.100 0.035 0.000 0.806 266 G HN 0.098 nan 8.290 nan 0.000 0.523 267 R N -0.068 120.505 120.500 0.121 0.000 2.771 267 R HA 0.751 5.095 4.340 0.005 0.000 0.274 267 R C -3.101 173.475 176.300 0.459 0.000 0.987 267 R CA -2.003 54.264 56.100 0.278 0.000 0.908 267 R CB 2.657 32.921 30.300 -0.060 0.000 1.213 267 R HN 0.292 nan 8.270 nan 0.000 0.468 268 P HA 0.059 nan 4.420 nan 0.000 0.284 268 P C -1.326 176.234 177.300 0.433 0.000 1.343 268 P CA -0.249 63.127 63.100 0.461 0.000 0.826 268 P CB 0.154 32.071 31.700 0.361 0.000 0.956 269 W N 6.231 127.603 121.300 0.121 0.000 2.437 269 W HA 0.152 4.814 4.660 0.004 0.000 0.312 269 W C -0.441 176.020 176.519 -0.097 0.000 1.242 269 W CA -0.166 57.211 57.345 0.053 0.000 1.340 269 W CB -0.204 29.293 29.460 0.061 0.000 1.327 269 W HN 0.455 nan 8.180 nan 0.000 0.476 270 H N 7.916 126.776 119.070 -0.351 0.000 2.700 270 H HA 0.219 4.781 4.556 0.010 0.000 0.269 270 H C -2.008 172.977 175.328 -0.571 0.000 1.222 270 H CA -1.701 53.973 56.048 -0.622 0.000 1.254 270 H CB 0.575 29.681 29.762 -1.094 0.000 1.413 270 H HN 0.050 nan 8.280 nan 0.000 0.507 271 P HA -0.042 nan 4.420 nan 0.000 0.268 271 P C 0.115 177.289 177.300 -0.210 0.000 1.205 271 P CA -0.049 62.613 63.100 -0.730 0.000 0.771 271 P CB 0.588 31.670 31.700 -1.031 0.000 0.858 272 T N 3.236 117.782 114.554 -0.015 0.000 2.831 272 T HA 0.191 4.545 4.350 0.005 0.000 0.291 272 T C 0.185 174.824 174.700 -0.103 0.000 0.981 272 T CA 0.707 62.815 62.100 0.014 0.000 1.174 272 T CB -0.689 68.226 68.868 0.078 0.000 0.929 272 T HN 0.365 nan 8.240 nan 0.000 0.532 273 T N 2.956 117.384 114.554 -0.209 0.000 2.909 273 T HA 0.384 4.738 4.350 0.005 0.000 0.299 273 T C -0.076 174.219 174.700 -0.676 0.000 1.073 273 T CA -0.760 61.059 62.100 -0.470 0.000 0.999 273 T CB 1.752 70.230 68.868 -0.650 0.000 1.098 273 T HN 0.413 nan 8.240 nan 0.000 0.477 274 T N 3.200 117.379 114.554 -0.625 0.000 2.743 274 T HA 0.594 4.947 4.350 0.005 0.000 0.293 274 T C -0.707 173.585 174.700 -0.681 0.000 0.945 274 T CA -0.125 61.688 62.100 -0.478 0.000 1.030 274 T CB -0.207 68.520 68.868 -0.236 0.000 0.912 274 T HN 0.293 nan 8.240 nan 0.000 0.483 275 F N 0.571 120.407 119.950 -0.189 0.000 2.613 275 F HA 0.362 4.891 4.527 0.003 0.000 0.342 275 F C 1.940 177.726 175.800 -0.022 0.000 1.066 275 F CA -1.148 56.783 58.000 -0.115 0.000 1.002 275 F CB 0.889 39.800 39.000 -0.149 0.000 1.319 275 F HN 0.535 nan 8.300 nan 0.000 0.495 276 S N -0.682 115.156 115.700 0.230 0.000 2.419 276 S HA -0.184 4.289 4.470 0.005 0.000 0.233 276 S C 0.877 175.569 174.600 0.153 0.000 1.016 276 S CA 1.475 59.761 58.200 0.142 0.000 0.974 276 S CB -0.601 62.664 63.200 0.110 0.000 0.786 276 S HN 0.738 nan 8.310 nan 0.000 0.492 277 D N 0.692 121.227 120.400 0.224 0.000 2.427 277 D HA 0.434 5.078 4.640 0.005 0.000 0.224 277 D C 0.842 177.327 176.300 0.308 0.000 1.157 277 D CA 0.332 54.459 54.000 0.212 0.000 0.828 277 D CB -0.091 40.805 40.800 0.161 0.000 0.974 277 D HN 0.616 nan 8.370 nan 0.000 0.498 278 G N 0.331 109.317 108.800 0.310 0.000 2.353 278 G HA2 -0.027 3.937 3.960 0.005 0.000 0.615 278 G HA3 -0.027 3.937 3.960 0.005 0.000 0.615 278 G C -1.519 173.546 174.900 0.274 0.000 1.280 278 G CA -0.972 44.315 45.100 0.310 0.000 1.000 278 G HN 0.391 nan 8.290 nan 0.000 0.516 279 R N 0.346 120.987 120.500 0.235 0.000 2.337 279 R HA 0.731 5.074 4.340 0.005 0.000 0.319 279 R C -0.513 175.906 176.300 0.199 0.000 0.954 279 R CA -0.796 55.342 56.100 0.063 0.000 0.840 279 R CB 0.651 30.964 30.300 0.021 0.000 1.164 279 R HN 1.233 nan 8.270 nan 0.000 0.472 280 Y N 0.470 120.886 120.300 0.194 0.000 2.750 280 Y HA 0.563 5.117 4.550 0.007 0.000 0.335 280 Y C -1.210 174.830 175.900 0.234 0.000 1.252 280 Y CA -1.427 56.783 58.100 0.183 0.000 1.064 280 Y CB 0.439 38.994 38.460 0.158 0.000 1.321 280 Y HN 0.519 nan 8.280 nan 0.000 0.451 281 A N 1.793 124.872 122.820 0.430 0.000 2.545 281 A HA 0.127 4.451 4.320 0.005 0.000 0.253 281 A C -0.077 177.727 177.584 0.367 0.000 1.074 281 A CA 0.469 52.708 52.037 0.336 0.000 0.760 281 A CB -0.548 18.717 19.000 0.441 0.000 1.005 281 A HN 0.618 nan 8.150 nan 0.000 0.506 282 D N 3.941 124.461 120.400 0.200 0.000 2.426 282 D HA 0.114 4.757 4.640 0.005 0.000 0.261 282 D C -1.460 174.959 176.300 0.197 0.000 1.245 282 D CA -1.533 52.615 54.000 0.247 0.000 0.917 282 D CB 0.893 41.749 40.800 0.093 0.000 1.123 282 D HN 0.210 nan 8.370 nan 0.000 0.508 283 P HA -0.060 nan 4.420 nan 0.000 0.220 283 P C 0.544 177.934 177.300 0.151 0.000 1.148 283 P CA 0.725 63.946 63.100 0.201 0.000 0.803 283 P CB 0.316 32.077 31.700 0.101 0.000 0.782 284 N N -0.827 117.905 118.700 0.055 0.000 2.280 284 N HA 0.100 4.843 4.740 0.005 0.000 0.192 284 N C 0.445 175.893 175.510 -0.103 0.000 1.109 284 N CA 0.098 53.145 53.050 -0.004 0.000 0.855 284 N CB 0.028 38.520 38.487 0.008 0.000 0.974 284 N HN 0.010 nan 8.380 nan 0.000 0.482 285 A N 1.235 123.911 122.820 -0.240 0.000 3.004 285 A HA 0.317 4.641 4.320 0.005 0.000 0.286 285 A C 0.220 177.369 177.584 -0.726 0.000 1.632 285 A CA -0.264 51.509 52.037 -0.440 0.000 1.339 285 A CB -1.061 17.623 19.000 -0.526 0.000 1.136 285 A HN 0.147 nan 8.150 nan 0.000 0.577 286 I N 2.554 122.909 120.570 -0.358 0.000 2.316 286 I HA 0.228 4.401 4.170 0.005 0.000 0.286 286 I C 1.218 177.225 176.117 -0.185 0.000 1.107 286 I CA -0.270 60.876 61.300 -0.257 0.000 1.219 286 I CB 0.945 38.890 38.000 -0.092 0.000 1.455 286 I HN 0.554 nan 8.210 nan 0.000 0.498 287 G N 4.380 113.070 108.800 -0.182 0.000 2.544 287 G HA2 0.143 4.106 3.960 0.005 0.000 0.242 287 G HA3 0.143 4.106 3.960 0.005 0.000 0.242 287 G C -0.554 174.377 174.900 0.053 0.000 1.247 287 G CA -0.226 44.870 45.100 -0.006 0.000 0.840 287 G HN 0.604 nan 8.290 nan 0.000 0.578 288 Q N -0.163 119.736 119.800 0.166 0.000 2.331 288 Q HA 0.502 4.845 4.340 0.005 0.000 0.267 288 Q C -1.172 175.010 176.000 0.304 0.000 1.006 288 Q CA -0.490 55.455 55.803 0.236 0.000 0.818 288 Q CB 1.496 30.376 28.738 0.236 0.000 1.276 288 Q HN 0.417 nan 8.270 nan 0.000 0.450 289 T N 3.077 117.839 114.554 0.346 0.000 2.890 289 T HA 0.436 4.789 4.350 0.005 0.000 0.295 289 T C -1.153 173.680 174.700 0.222 0.000 0.993 289 T CA -0.407 61.822 62.100 0.215 0.000 0.979 289 T CB 1.256 70.241 68.868 0.194 0.000 0.967 289 T HN 0.367 nan 8.240 nan 0.000 0.441 290 V N 4.275 124.238 119.914 0.082 0.000 2.487 290 V HA 0.554 4.678 4.120 0.005 0.000 0.298 290 V C -0.949 175.096 176.094 -0.081 0.000 1.028 290 V CA -0.921 61.423 62.300 0.074 0.000 0.860 290 V CB 1.216 32.929 31.823 -0.182 0.000 0.991 290 V HN 0.808 nan 8.190 nan 0.000 0.427 291 F N 5.349 125.420 119.950 0.201 0.000 2.404 291 F HA 0.701 5.235 4.527 0.012 0.000 0.354 291 F C -0.187 175.711 175.800 0.163 0.000 1.122 291 F CA -0.530 57.557 58.000 0.146 0.000 1.080 291 F CB 1.462 40.515 39.000 0.088 0.000 1.131 291 F HN 0.228 nan 8.300 nan 0.000 0.471 292 L N 3.162 124.577 121.223 0.320 0.000 2.362 292 L HA 0.424 4.767 4.340 0.005 0.000 0.275 292 L C -0.031 177.032 176.870 0.322 0.000 0.998 292 L CA -0.868 54.179 54.840 0.345 0.000 0.820 292 L CB 1.544 43.785 42.059 0.303 0.000 1.270 292 L HN 0.594 nan 8.230 nan 0.000 0.415 293 N N 0.088 118.974 118.700 0.309 0.000 2.714 293 N HA -0.190 4.554 4.740 0.005 0.000 0.252 293 N C -0.742 174.978 175.510 0.349 0.000 1.014 293 N CA 0.982 54.209 53.050 0.295 0.000 0.735 293 N CB -0.974 37.668 38.487 0.259 0.000 0.924 293 N HN 0.684 nan 8.380 nan 0.000 0.540 294 T N -0.164 114.539 114.554 0.247 0.000 2.807 294 T HA 0.493 4.846 4.350 0.005 0.000 0.279 294 T C 0.367 174.871 174.700 -0.326 0.000 0.993 294 T CA -0.735 61.412 62.100 0.079 0.000 0.970 294 T CB 1.279 70.259 68.868 0.187 0.000 0.950 294 T HN 0.278 nan 8.240 nan 0.000 0.441 295 S N 3.675 118.981 115.700 -0.657 0.000 2.580 295 S HA 0.679 5.152 4.470 0.005 0.000 0.274 295 S C -0.306 174.006 174.600 -0.479 0.000 1.329 295 S CA -0.792 56.806 58.200 -1.004 0.000 1.036 295 S CB 0.251 62.881 63.200 -0.950 0.000 0.919 295 S HN 0.653 nan 8.310 nan 0.000 0.515 296 M N 2.358 121.706 119.600 -0.420 0.000 2.213 296 M HA 0.351 4.835 4.480 0.005 0.000 0.286 296 M C -0.965 175.207 176.300 -0.214 0.000 1.008 296 M CA -0.657 54.450 55.300 -0.321 0.000 0.937 296 M CB 2.075 34.426 32.600 -0.414 0.000 1.600 296 M HN 0.686 nan 8.290 nan 0.000 0.450 297 D N 1.425 121.774 120.400 -0.084 0.000 2.377 297 D HA 0.095 4.738 4.640 0.005 0.000 0.245 297 D C 0.814 177.102 176.300 -0.019 0.000 1.196 297 D CA 0.267 54.280 54.000 0.023 0.000 0.962 297 D CB 0.864 41.751 40.800 0.145 0.000 1.127 297 D HN 0.702 nan 8.370 nan 0.000 0.471 298 N N 0.660 119.381 118.700 0.034 0.000 2.515 298 N HA -0.167 4.576 4.740 0.005 0.000 0.191 298 N C 1.299 176.825 175.510 0.027 0.000 1.182 298 N CA 0.628 53.671 53.050 -0.011 0.000 0.879 298 N CB -0.542 37.948 38.487 0.006 0.000 0.984 298 N HN 0.490 nan 8.380 nan 0.000 0.453 299 H N -0.387 118.656 119.070 -0.044 0.000 2.489 299 H HA 0.030 4.589 4.556 0.005 0.000 0.293 299 H C 0.163 175.495 175.328 0.007 0.000 1.066 299 H CA 0.105 56.159 56.048 0.009 0.000 1.305 299 H CB -0.189 29.568 29.762 -0.010 0.000 1.386 299 H HN 0.098 nan 8.280 nan 0.000 0.551 300 I N 2.858 123.103 120.570 -0.541 0.000 2.471 300 I HA -0.082 4.091 4.170 0.005 0.000 0.286 300 I C 0.967 176.910 176.117 -0.289 0.000 1.079 300 I CA -0.364 60.609 61.300 -0.546 0.000 1.398 300 I CB 0.308 37.905 38.000 -0.672 0.000 1.403 300 I HN 0.271 nan 8.210 nan 0.000 0.530 301 Y N 4.126 124.305 120.300 -0.203 0.000 2.462 301 Y HA 0.618 5.172 4.550 0.006 0.000 0.253 301 Y C 0.902 176.706 175.900 -0.160 0.000 1.095 301 Y CA -0.005 58.011 58.100 -0.141 0.000 1.283 301 Y CB -0.034 38.378 38.460 -0.081 0.000 1.138 301 Y HN 0.654 nan 8.280 nan 0.000 0.522 302 G N -0.604 107.922 108.800 -0.456 0.000 2.260 302 G HA2 -0.028 3.935 3.960 0.005 0.000 0.250 302 G HA3 -0.028 3.935 3.960 0.005 0.000 0.250 302 G C -1.547 173.047 174.900 -0.510 0.000 1.340 302 G CA -0.903 43.964 45.100 -0.390 0.000 1.056 302 G HN 0.206 nan 8.290 nan 0.000 0.471 303 W N 0.313 121.620 121.300 0.010 0.000 2.367 303 W HA 0.737 5.400 4.660 0.005 0.000 0.369 303 W C 0.093 176.752 176.519 0.234 0.000 1.276 303 W CA 0.063 57.432 57.345 0.040 0.000 1.415 303 W CB 1.226 30.756 29.460 0.118 0.000 1.306 303 W HN 0.604 nan 8.180 nan 0.000 0.669 304 D N -0.603 120.123 120.400 0.544 0.000 2.626 304 D HA 0.243 4.887 4.640 0.005 0.000 0.278 304 D C -1.075 175.471 176.300 0.410 0.000 1.211 304 D CA -0.698 53.582 54.000 0.467 0.000 0.903 304 D CB 1.877 43.009 40.800 0.554 0.000 1.408 304 D HN 0.372 nan 8.370 nan 0.000 0.454 305 K N -0.093 120.505 120.400 0.329 0.000 2.177 305 K HA 0.729 5.052 4.320 0.005 0.000 0.238 305 K C -0.540 176.308 176.600 0.413 0.000 1.015 305 K CA -0.767 55.740 56.287 0.366 0.000 0.922 305 K CB 2.066 34.746 32.500 0.300 0.000 1.127 305 K HN 0.419 nan 8.250 nan 0.000 0.469 306 M N 1.321 121.224 119.600 0.505 0.000 2.421 306 M HA 0.195 4.679 4.480 0.005 0.000 0.287 306 M C -1.525 174.916 176.300 0.236 0.000 1.183 306 M CA -0.410 55.111 55.300 0.368 0.000 0.916 306 M CB 2.578 35.337 32.600 0.266 0.000 1.701 306 M HN 0.985 nan 8.290 nan 0.000 0.470 307 S N 2.142 117.668 115.700 -0.290 0.000 2.608 307 S HA 1.004 5.477 4.470 0.005 0.000 0.291 307 S C -0.318 174.146 174.600 -0.226 0.000 1.146 307 S CA -0.155 57.578 58.200 -0.777 0.000 1.043 307 S CB 1.900 64.000 63.200 -1.834 0.000 1.037 307 S HN 0.957 nan 8.310 nan 0.000 0.520 308 G N 0.997 109.691 108.800 -0.178 0.000 2.975 308 G HA2 0.621 4.584 3.960 0.005 0.000 0.291 308 G HA3 0.621 4.584 3.960 0.005 0.000 0.291 308 G C -1.681 173.191 174.900 -0.047 0.000 1.334 308 G CA -0.925 44.213 45.100 0.062 0.000 0.843 308 G HN 0.619 nan 8.290 nan 0.000 0.548 309 K N 1.414 121.856 120.400 0.069 0.000 2.323 309 K HA 0.353 4.677 4.320 0.005 0.000 0.259 309 K C -0.807 175.857 176.600 0.107 0.000 0.947 309 K CA -0.538 55.773 56.287 0.040 0.000 0.819 309 K CB 2.172 34.709 32.500 0.062 0.000 1.109 309 K HN 0.777 nan 8.250 nan 0.000 0.429 310 D N 0.980 121.382 120.400 0.005 0.000 2.440 310 D HA 0.009 4.652 4.640 0.005 0.000 0.269 310 D C 0.910 177.096 176.300 -0.190 0.000 1.249 310 D CA -0.327 53.639 54.000 -0.056 0.000 1.055 310 D CB 0.549 41.269 40.800 -0.134 0.000 1.104 310 D HN 0.416 nan 8.370 nan 0.000 0.561 311 K N -1.046 118.998 120.400 -0.594 0.000 2.362 311 K HA -0.057 4.266 4.320 0.005 0.000 0.200 311 K C 0.490 176.928 176.600 -0.271 0.000 1.046 311 K CA 0.821 56.628 56.287 -0.800 0.000 0.952 311 K CB -0.334 31.544 32.500 -1.038 0.000 0.753 311 K HN 0.190 nan 8.250 nan 0.000 0.466 312 N N 0.334 118.925 118.700 -0.181 0.000 2.254 312 N HA 0.054 4.797 4.740 0.005 0.000 0.190 312 N C 0.808 176.289 175.510 -0.048 0.000 1.107 312 N CA 0.873 53.867 53.050 -0.093 0.000 0.869 312 N CB 1.257 39.691 38.487 -0.089 0.000 0.983 312 N HN 0.519 nan 8.380 nan 0.000 0.487 313 G N 0.968 109.746 108.800 -0.037 0.000 2.157 313 G HA2 -0.251 3.712 3.960 0.005 0.000 0.239 313 G HA3 -0.251 3.712 3.960 0.005 0.000 0.239 313 G C -0.207 174.680 174.900 -0.022 0.000 0.982 313 G CA -0.299 44.797 45.100 -0.006 0.000 0.650 313 G HN 0.369 nan 8.290 nan 0.000 0.527 314 N N 0.784 119.456 118.700 -0.046 0.000 2.515 314 N HA 0.514 5.257 4.740 0.005 0.000 0.279 314 N C 0.416 175.876 175.510 -0.083 0.000 1.164 314 N CA 0.201 53.218 53.050 -0.055 0.000 0.982 314 N CB 0.630 39.081 38.487 -0.060 0.000 1.170 314 N HN 0.121 nan 8.380 nan 0.000 0.474 315 T N 1.477 115.975 114.554 -0.094 0.000 2.934 315 T HA 0.135 4.488 4.350 0.005 0.000 0.306 315 T C 0.047 174.611 174.700 -0.226 0.000 1.042 315 T CA 0.330 62.322 62.100 -0.180 0.000 1.145 315 T CB -0.108 68.669 68.868 -0.151 0.000 0.982 315 T HN 0.323 nan 8.240 nan 0.000 0.544 316 I N 2.507 122.844 120.570 -0.389 0.000 2.569 316 I HA 0.486 4.660 4.170 0.005 0.000 0.290 316 I C -1.575 174.076 176.117 -0.776 0.000 1.088 316 I CA -1.219 59.794 61.300 -0.479 0.000 1.047 316 I CB 1.474 39.181 38.000 -0.489 0.000 1.237 316 I HN 0.660 nan 8.210 nan 0.000 0.421 317 W N 6.654 127.649 121.300 -0.507 0.000 2.469 317 W HA 0.493 5.156 4.660 0.005 0.000 0.320 317 W C -1.035 175.123 176.519 -0.601 0.000 1.086 317 W CA -0.293 56.798 57.345 -0.423 0.000 1.211 317 W CB 1.250 30.603 29.460 -0.177 0.000 1.298 317 W HN 0.183 nan 8.180 nan 0.000 0.525 318 F N 3.600 123.637 119.950 0.145 0.000 2.411 318 F HA 0.342 4.875 4.527 0.010 0.000 0.352 318 F C 0.380 176.268 175.800 0.146 0.000 1.123 318 F CA -1.013 57.001 58.000 0.023 0.000 1.044 318 F CB 0.553 39.451 39.000 -0.170 0.000 1.135 318 F HN 0.194 nan 8.300 nan 0.000 0.461 319 N N 4.977 123.820 118.700 0.238 0.000 2.456 319 N HA 0.290 5.033 4.740 0.005 0.000 0.296 319 N C -1.826 173.745 175.510 0.101 0.000 1.102 319 N CA -1.809 51.342 53.050 0.169 0.000 0.924 319 N CB 1.633 40.176 38.487 0.094 0.000 1.186 319 N HN 0.207 nan 8.380 nan 0.000 0.492 320 P HA -0.161 nan 4.420 nan 0.000 0.218 320 P C 0.934 178.129 177.300 -0.174 0.000 1.149 320 P CA 1.340 64.495 63.100 0.092 0.000 0.817 320 P CB 0.352 32.309 31.700 0.427 0.000 0.785 321 E N 0.236 120.400 120.200 -0.061 0.000 2.268 321 E HA -0.169 4.184 4.350 0.005 0.000 0.195 321 E C 0.659 177.179 176.600 -0.133 0.000 0.995 321 E CA 1.053 57.395 56.400 -0.095 0.000 0.836 321 E CB -0.855 28.836 29.700 -0.015 0.000 0.763 321 E HN 0.227 nan 8.360 nan 0.000 0.491 322 D N 0.694 121.021 120.400 -0.122 0.000 2.339 322 D HA 0.112 4.755 4.640 0.005 0.000 0.217 322 D C 0.105 176.293 176.300 -0.187 0.000 1.050 322 D CA 0.201 54.144 54.000 -0.096 0.000 0.856 322 D CB 0.522 41.318 40.800 -0.007 0.000 0.922 322 D HN 0.024 nan 8.370 nan 0.000 0.518 323 S N -0.302 115.142 115.700 -0.427 0.000 2.747 323 S HA 0.440 4.913 4.470 0.005 0.000 0.300 323 S C 0.469 174.628 174.600 -0.735 0.000 1.121 323 S CA -0.804 56.988 58.200 -0.681 0.000 0.995 323 S CB 1.874 64.302 63.200 -1.287 0.000 1.113 323 S HN -0.057 nan 8.310 nan 0.000 0.547 324 R N 0.963 121.124 120.500 -0.564 0.000 4.071 324 R HA 0.257 4.600 4.340 0.005 0.000 0.220 324 R C -1.352 174.783 176.300 -0.275 0.000 1.614 324 R CA 0.010 55.979 56.100 -0.218 0.000 1.505 324 R CB -0.376 30.000 30.300 0.128 0.000 1.384 324 R HN 0.276 nan 8.270 nan 0.000 0.758 325 F N 1.871 121.217 119.950 -1.007 0.000 2.332 325 F HA 0.427 4.955 4.527 0.002 0.000 0.368 325 F C -0.129 174.916 175.800 -1.258 0.000 1.110 325 F CA -1.528 55.660 58.000 -1.352 0.000 1.087 325 F CB 0.326 38.019 39.000 -2.179 0.000 1.235 325 F HN 0.071 nan 8.300 nan 0.000 0.470 326 F N 0.602 120.614 119.950 0.104 0.000 2.613 326 F HA 0.578 5.107 4.527 0.003 0.000 0.314 326 F C -0.207 175.859 175.800 0.443 0.000 1.075 326 F CA -0.981 57.174 58.000 0.258 0.000 0.945 326 F CB 2.084 41.159 39.000 0.125 0.000 1.310 326 F HN 0.247 nan 8.300 nan 0.000 0.467 327 E N 0.266 120.823 120.200 0.594 0.000 2.312 327 E HA 0.415 4.768 4.350 0.005 0.000 0.267 327 E C -2.071 174.777 176.600 0.413 0.000 0.894 327 E CA -1.081 55.601 56.400 0.469 0.000 0.773 327 E CB 3.229 33.139 29.700 0.351 0.000 1.241 327 E HN 0.538 nan 8.360 nan 0.000 0.432 328 Y N 1.632 122.056 120.300 0.208 0.000 2.331 328 Y HA 0.211 4.766 4.550 0.008 0.000 0.326 328 Y C -0.836 175.159 175.900 0.158 0.000 1.020 328 Y CA -0.934 57.261 58.100 0.159 0.000 1.136 328 Y CB 0.801 39.337 38.460 0.126 0.000 1.157 328 Y HN 0.541 nan 8.280 nan 0.000 0.444 329 K N 2.876 123.069 120.400 -0.344 0.000 3.148 329 K HA -0.166 4.158 4.320 0.005 0.000 0.267 329 K C -0.245 176.370 176.600 0.026 0.000 0.996 329 K CA 1.020 57.146 56.287 -0.269 0.000 0.737 329 K CB -1.305 30.888 32.500 -0.512 0.000 1.308 329 K HN 0.636 nan 8.250 nan 0.000 0.470 330 S N 0.104 115.842 115.700 0.062 0.000 2.584 330 S HA 0.344 4.817 4.470 0.005 0.000 0.270 330 S C -0.058 174.630 174.600 0.146 0.000 1.346 330 S CA -0.199 58.041 58.200 0.066 0.000 1.018 330 S CB 0.258 63.428 63.200 -0.050 0.000 0.899 330 S HN 0.387 nan 8.310 nan 0.000 0.542 331 Y N -1.933 118.332 120.300 -0.058 0.000 2.689 331 Y HA 0.789 5.342 4.550 0.005 0.000 0.333 331 Y C -0.022 175.845 175.900 -0.055 0.000 1.190 331 Y CA -0.737 57.333 58.100 -0.050 0.000 1.063 331 Y CB 0.480 38.919 38.460 -0.034 0.000 1.294 331 Y HN 1.091 nan 8.280 nan 0.000 0.466 332 G N -0.250 108.583 108.800 0.054 0.000 2.712 332 G HA2 0.272 4.235 3.960 0.005 0.000 0.683 332 G HA3 0.272 4.235 3.960 0.005 0.000 0.683 332 G C 0.519 175.387 174.900 -0.053 0.000 1.320 332 G CA -0.043 45.032 45.100 -0.041 0.000 0.847 332 G HN 1.759 nan 8.290 nan 0.000 0.553 333 A N -0.452 122.340 122.820 -0.047 0.000 2.019 333 A HA 0.302 4.626 4.320 0.005 0.000 0.219 333 A C 2.608 180.149 177.584 -0.072 0.000 1.164 333 A CA 2.506 54.520 52.037 -0.039 0.000 0.644 333 A CB -0.565 18.422 19.000 -0.020 0.000 0.805 333 A HN 2.367 nan 8.150 nan 0.000 0.449 334 G N -1.306 107.418 108.800 -0.127 0.000 3.088 334 G HA2 0.359 4.323 3.960 0.005 0.000 0.212 334 G HA3 0.359 4.323 3.960 0.005 0.000 0.212 334 G C 0.573 175.348 174.900 -0.209 0.000 1.173 334 G CA 0.564 45.548 45.100 -0.193 0.000 0.779 334 G HN 0.771 nan 8.290 nan 0.000 0.540 335 A N 1.551 124.283 122.820 -0.148 0.000 3.157 335 A HA 0.558 4.881 4.320 0.005 0.000 0.276 335 A C 0.815 178.360 177.584 -0.065 0.000 1.524 335 A CA -0.357 51.605 52.037 -0.124 0.000 1.236 335 A CB -0.626 18.323 19.000 -0.085 0.000 1.173 335 A HN 0.218 nan 8.150 nan 0.000 0.595 336 T N -0.921 113.593 114.554 -0.066 0.000 2.910 336 T HA 0.507 4.860 4.350 0.005 0.000 0.293 336 T C -0.021 174.683 174.700 0.006 0.000 1.015 336 T CA -0.555 61.533 62.100 -0.021 0.000 1.094 336 T CB 1.647 70.508 68.868 -0.012 0.000 0.968 336 T HN 0.148 nan 8.240 nan 0.000 0.521 337 V N 3.055 122.987 119.914 0.030 0.000 2.370 337 V HA 0.698 4.821 4.120 0.005 0.000 0.283 337 V C 0.259 176.391 176.094 0.063 0.000 1.023 337 V CA -0.447 61.888 62.300 0.059 0.000 0.857 337 V CB 0.735 32.593 31.823 0.059 0.000 0.985 337 V HN 1.286 nan 8.190 nan 0.000 0.443 338 S N 4.295 120.047 115.700 0.085 0.000 2.688 338 S HA 0.494 4.967 4.470 0.005 0.000 0.275 338 S C 0.447 175.109 174.600 0.104 0.000 1.175 338 S CA -0.968 57.281 58.200 0.083 0.000 0.818 338 S CB 1.796 65.040 63.200 0.074 0.000 1.157 338 S HN 0.431 nan 8.310 nan 0.000 0.482 339 K N 0.539 120.994 120.400 0.091 0.000 2.152 339 K HA -0.080 4.243 4.320 0.005 0.000 0.206 339 K C 0.425 177.093 176.600 0.113 0.000 1.048 339 K CA 1.530 57.873 56.287 0.094 0.000 0.933 339 K CB -0.442 32.102 32.500 0.073 0.000 0.721 339 K HN 0.599 nan 8.250 nan 0.000 0.447 340 D N 0.659 121.136 120.400 0.129 0.000 2.349 340 D HA -0.019 4.625 4.640 0.005 0.000 0.224 340 D C 0.182 176.645 176.300 0.271 0.000 1.029 340 D CA 0.472 54.576 54.000 0.172 0.000 0.879 340 D CB 0.228 41.128 40.800 0.166 0.000 0.906 340 D HN 0.112 nan 8.370 nan 0.000 0.528 341 R N 1.014 121.660 120.500 0.244 0.000 2.443 341 R HA 0.315 4.659 4.340 0.005 0.000 0.287 341 R C -0.465 176.003 176.300 0.280 0.000 1.425 341 R CA -0.617 55.684 56.100 0.335 0.000 1.300 341 R CB 1.200 31.640 30.300 0.232 0.000 1.129 341 R HN -0.176 nan 8.270 nan 0.000 0.577 342 R N 1.343 121.999 120.500 0.259 0.000 2.590 342 R HA 0.070 4.414 4.340 0.005 0.000 0.274 342 R C 0.091 176.632 176.300 0.401 0.000 1.061 342 R CA 0.281 56.549 56.100 0.280 0.000 1.081 342 R CB 0.520 30.961 30.300 0.234 0.000 0.984 342 R HN 0.233 nan 8.270 nan 0.000 0.448 343 Q N 2.380 122.396 119.800 0.361 0.000 2.337 343 Q HA 0.332 4.675 4.340 0.005 0.000 0.266 343 Q C -0.472 175.715 176.000 0.312 0.000 1.023 343 Q CA -0.713 55.292 55.803 0.336 0.000 0.829 343 Q CB 2.201 31.082 28.738 0.239 0.000 1.306 343 Q HN 0.450 nan 8.270 nan 0.000 0.449 344 L N 1.673 123.084 121.223 0.314 0.000 2.417 344 L HA 0.248 4.592 4.340 0.005 0.000 0.268 344 L C 1.120 178.134 176.870 0.241 0.000 1.158 344 L CA -0.329 54.620 54.840 0.183 0.000 0.819 344 L CB 0.408 42.523 42.059 0.094 0.000 1.112 344 L HN 0.698 nan 8.230 nan 0.000 0.458 345 T N -2.747 111.881 114.554 0.123 0.000 2.828 345 T HA 0.051 4.405 4.350 0.005 0.000 0.290 345 T C 0.798 175.542 174.700 0.075 0.000 1.019 345 T CA -0.810 61.368 62.100 0.130 0.000 1.031 345 T CB 0.923 69.833 68.868 0.071 0.000 1.001 345 T HN 0.520 nan 8.240 nan 0.000 0.531 346 D N 1.160 121.639 120.400 0.130 0.000 2.133 346 D HA -0.143 4.500 4.640 0.005 0.000 0.195 346 D C 2.320 178.580 176.300 -0.066 0.000 0.997 346 D CA 1.805 55.827 54.000 0.038 0.000 0.840 346 D CB -0.772 40.103 40.800 0.126 0.000 0.947 346 D HN 0.759 nan 8.370 nan 0.000 0.452 347 A N 0.675 123.485 122.820 -0.017 0.000 1.930 347 A HA -0.208 4.115 4.320 0.005 0.000 0.217 347 A C 2.173 179.733 177.584 -0.040 0.000 1.175 347 A CA 1.362 53.385 52.037 -0.024 0.000 0.627 347 A CB -0.568 18.428 19.000 -0.006 0.000 0.815 347 A HN 0.197 nan 8.150 nan 0.000 0.443 348 Q N -0.717 119.061 119.800 -0.037 0.000 2.119 348 Q HA -0.054 4.289 4.340 0.005 0.000 0.201 348 Q C 2.360 178.384 176.000 0.040 0.000 0.972 348 Q CA 1.291 57.088 55.803 -0.011 0.000 0.847 348 Q CB -0.358 28.369 28.738 -0.017 0.000 0.903 348 Q HN 0.685 nan 8.270 nan 0.000 0.433 349 A N 0.841 123.575 122.820 -0.142 0.000 1.972 349 A HA -0.097 4.226 4.320 0.005 0.000 0.219 349 A C 2.201 179.754 177.584 -0.051 0.000 1.169 349 A CA 1.425 53.313 52.037 -0.249 0.000 0.635 349 A CB -0.639 17.671 19.000 -1.150 0.000 0.810 349 A HN 0.395 nan 8.150 nan 0.000 0.446 350 A N -0.398 122.378 122.820 -0.073 0.000 2.121 350 A HA -0.060 4.264 4.320 0.005 0.000 0.218 350 A C 1.645 179.208 177.584 -0.034 0.000 1.154 350 A CA 1.297 53.311 52.037 -0.038 0.000 0.679 350 A CB -0.266 18.711 19.000 -0.039 0.000 0.795 350 A HN 0.448 nan 8.150 nan 0.000 0.458 351 E N -1.194 118.976 120.200 -0.050 0.000 2.482 351 E HA -0.058 4.295 4.350 0.005 0.000 0.196 351 E C -0.144 176.274 176.600 -0.303 0.000 1.047 351 E CA 0.608 56.905 56.400 -0.172 0.000 0.869 351 E CB -0.184 29.353 29.700 -0.271 0.000 0.836 351 E HN 0.858 nan 8.360 nan 0.000 0.520 352 Y N 0.815 121.123 120.300 0.012 0.000 2.720 352 Y HA 0.074 4.628 4.550 0.008 0.000 0.277 352 Y C 0.870 176.725 175.900 -0.075 0.000 1.144 352 Y CA -0.492 57.594 58.100 -0.023 0.000 1.221 352 Y CB 0.107 38.597 38.460 0.049 0.000 1.163 352 Y HN -0.155 nan 8.280 nan 0.000 0.537 353 T N -3.183 111.361 114.554 -0.017 0.000 2.856 353 T HA -0.053 4.300 4.350 0.005 0.000 0.306 353 T C 1.353 175.974 174.700 -0.132 0.000 1.062 353 T CA -0.372 61.698 62.100 -0.050 0.000 1.083 353 T CB 1.308 70.137 68.868 -0.065 0.000 0.984 353 T HN 0.492 nan 8.240 nan 0.000 0.542 354 Q N 0.837 120.550 119.800 -0.145 0.000 2.112 354 Q HA -0.195 4.148 4.340 0.005 0.000 0.206 354 Q C 2.404 178.232 176.000 -0.287 0.000 0.987 354 Q CA 2.065 57.711 55.803 -0.262 0.000 0.858 354 Q CB -0.562 27.967 28.738 -0.348 0.000 0.905 354 Q HN 0.850 nan 8.270 nan 0.000 0.420 355 S N -0.233 115.332 115.700 -0.223 0.000 2.370 355 S HA -0.175 4.298 4.470 0.005 0.000 0.226 355 S C 1.755 176.253 174.600 -0.171 0.000 1.033 355 S CA 1.601 59.687 58.200 -0.189 0.000 1.011 355 S CB -0.050 63.068 63.200 -0.136 0.000 0.852 355 S HN 0.371 nan 8.310 nan 0.000 0.457 356 K N 0.163 120.451 120.400 -0.187 0.000 2.062 356 K HA 0.025 4.349 4.320 0.005 0.000 0.205 356 K C 2.100 178.472 176.600 -0.380 0.000 1.051 356 K CA 1.296 57.470 56.287 -0.188 0.000 0.941 356 K CB -0.370 32.040 32.500 -0.149 0.000 0.719 356 K HN 0.268 nan 8.250 nan 0.000 0.440 357 V N 1.892 121.440 119.914 -0.610 0.000 2.358 357 V HA -0.185 3.938 4.120 0.005 0.000 0.246 357 V C 2.015 177.934 176.094 -0.293 0.000 1.047 357 V CA 1.538 63.351 62.300 -0.813 0.000 1.035 357 V CB -0.335 31.160 31.823 -0.548 0.000 0.658 357 V HN 0.265 nan 8.190 nan 0.000 0.452 358 L N -0.610 120.494 121.223 -0.198 0.000 2.607 358 L HA 0.379 4.722 4.340 0.005 0.000 0.228 358 L C 1.692 178.577 176.870 0.026 0.000 1.123 358 L CA 0.527 55.342 54.840 -0.041 0.000 0.890 358 L CB -0.703 41.254 42.059 -0.171 0.000 1.103 358 L HN 0.510 nan 8.230 nan 0.000 0.468 359 G N 2.374 111.158 108.800 -0.027 0.000 2.622 359 G HA2 -0.463 3.501 3.960 0.005 0.000 0.307 359 G HA3 -0.463 3.501 3.960 0.005 0.000 0.307 359 G C 0.522 175.426 174.900 0.007 0.000 1.226 359 G CA 0.680 45.785 45.100 0.008 0.000 0.997 359 G HN 0.564 nan 8.290 nan 0.000 0.551 360 D N -0.172 120.256 120.400 0.047 0.000 2.336 360 D HA 0.186 4.829 4.640 0.005 0.000 0.229 360 D C 0.514 176.879 176.300 0.109 0.000 1.061 360 D CA 0.503 54.531 54.000 0.046 0.000 0.875 360 D CB -0.135 40.688 40.800 0.038 0.000 0.904 360 D HN 0.479 nan 8.370 nan 0.000 0.525 361 W N 1.536 122.777 121.300 -0.098 0.000 2.376 361 W HA 0.510 5.176 4.660 0.009 0.000 0.312 361 W C -1.051 175.366 176.519 -0.171 0.000 1.060 361 W CA -1.089 56.187 57.345 -0.115 0.000 1.221 361 W CB 1.318 30.715 29.460 -0.105 0.000 1.281 361 W HN -0.316 nan 8.180 nan 0.000 0.456 362 T N 8.976 123.257 114.554 -0.455 0.000 2.801 362 T HA 0.275 4.628 4.350 0.005 0.000 0.306 362 T C -2.454 171.690 174.700 -0.926 0.000 1.020 362 T CA -1.246 60.456 62.100 -0.663 0.000 0.948 362 T CB 0.845 69.511 68.868 -0.336 0.000 0.962 362 T HN 0.131 nan 8.240 nan 0.000 0.465 363 P HA 0.169 nan 4.420 nan 0.000 0.263 363 P C -0.195 176.744 177.300 -0.602 0.000 1.195 363 P CA 0.008 62.347 63.100 -1.268 0.000 0.762 363 P CB 0.246 30.867 31.700 -1.798 0.000 0.799 364 T N 1.010 115.494 114.554 -0.115 0.000 2.912 364 T HA 0.635 4.988 4.350 0.005 0.000 0.299 364 T C -0.538 174.308 174.700 0.244 0.000 1.052 364 T CA -0.942 61.209 62.100 0.086 0.000 0.996 364 T CB 0.752 69.623 68.868 0.005 0.000 1.070 364 T HN 0.033 nan 8.240 nan 0.000 0.465 365 L N 3.125 124.451 121.223 0.171 0.000 2.360 365 L HA 0.559 4.902 4.340 0.005 0.000 0.271 365 L C -1.210 175.591 176.870 -0.115 0.000 1.057 365 L CA -1.985 52.856 54.840 0.002 0.000 0.803 365 L CB 0.687 42.721 42.059 -0.040 0.000 1.207 365 L HN 0.650 nan 8.230 nan 0.000 0.445 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 62.935 63.100 -0.275 0.000 0.800 366 P CB 0.000 31.450 31.700 -0.417 0.000 0.726