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 1b3y_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASVSIDAKFK AHGKKYLGTI GDQYTLTKNT KNPAIIKADF GQLTPENSMK DATA SEQUENCE WDATEPNRGQ FTFSGSDYLV NFAQSNGKLI RGHTLVWHSQ LPGWVSSITD DATA SEQUENCE KNTLISVLKN HITTVMTRYK GKIYAWDVLN EIFNEDGSLR NSVFYNVIGE DATA SEQUENCE DYVRIAFETA RSVDPNAKLY INDYNLDSAG YSKVNGMVSH VKKWLAAGIP DATA SEQUENCE IDGIGSQTHL GAGAGSAVAG ALNALASAGT KEIAITELDI AGASSTDYVN DATA SEQUENCE VVNAcLNQAK cVGITVWGVA DPDSWRSSSS PLLFDGNYNP KAAYNAIANA DATA SEQUENCE L 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 2 A CB 0.000 18.820 19.000 -0.301 0.000 0.831 3 S N 0.266 115.987 115.700 0.035 0.000 2.359 3 S HA -0.079 4.391 4.470 0.000 0.000 0.224 3 S C 0.875 175.511 174.600 0.059 0.000 1.035 3 S CA 2.153 60.378 58.200 0.041 0.000 1.018 3 S CB -0.230 62.989 63.200 0.032 0.000 0.876 3 S HN 1.136 nan 8.310 nan 0.000 0.448 4 V N 2.328 122.298 119.914 0.094 0.000 2.432 4 V HA 0.342 4.463 4.120 0.000 0.000 0.271 4 V C 0.168 176.348 176.094 0.143 0.000 1.046 4 V CA -0.380 61.978 62.300 0.098 0.000 0.945 4 V CB 1.060 32.935 31.823 0.087 0.000 0.992 4 V HN 0.391 nan 8.190 nan 0.000 0.471 5 S N 5.438 121.186 115.700 0.079 0.000 2.422 5 S HA 0.248 4.718 4.470 0.000 0.000 0.283 5 S C 1.293 175.889 174.600 -0.005 0.000 1.163 5 S CA -0.727 57.506 58.200 0.055 0.000 1.054 5 S CB 0.179 63.396 63.200 0.027 0.000 0.967 5 S HN 0.626 nan 8.310 nan 0.000 0.499 6 I N 2.269 122.781 120.570 -0.097 0.000 2.756 6 I HA -0.006 4.164 4.170 0.000 0.000 0.262 6 I C 1.710 177.782 176.117 -0.075 0.000 1.225 6 I CA 1.466 62.645 61.300 -0.202 0.000 1.472 6 I CB -0.340 37.371 38.000 -0.482 0.000 1.094 6 I HN 0.589 nan 8.210 nan 0.000 0.454 7 D N 1.848 122.218 120.400 -0.051 0.000 2.149 7 D HA -0.107 4.533 4.640 0.000 0.000 0.201 7 D C 2.246 178.616 176.300 0.117 0.000 0.972 7 D CA 1.519 55.564 54.000 0.074 0.000 0.835 7 D CB 0.143 40.995 40.800 0.087 0.000 0.966 7 D HN 0.400 nan 8.370 nan 0.000 0.476 8 A N 0.681 123.542 122.820 0.069 0.000 1.877 8 A HA -0.158 4.162 4.320 0.000 0.000 0.216 8 A C 2.131 179.766 177.584 0.085 0.000 1.186 8 A CA 1.277 53.353 52.037 0.065 0.000 0.620 8 A CB -0.432 18.591 19.000 0.039 0.000 0.822 8 A HN 0.123 nan 8.150 nan 0.000 0.443 9 K N -1.420 119.038 120.400 0.096 0.000 2.097 9 K HA -0.107 4.213 4.320 0.000 0.000 0.206 9 K C 1.774 178.562 176.600 0.313 0.000 1.049 9 K CA 1.187 57.561 56.287 0.146 0.000 0.933 9 K CB -0.456 32.108 32.500 0.107 0.000 0.717 9 K HN 0.489 nan 8.250 nan 0.000 0.442 10 F N 2.584 122.581 119.950 0.077 0.000 2.113 10 F HA -0.101 4.426 4.527 0.000 0.000 0.297 10 F C 2.029 177.890 175.800 0.100 0.000 1.103 10 F CA 1.351 59.396 58.000 0.075 0.000 1.248 10 F CB -0.097 38.893 39.000 -0.016 0.000 0.999 10 F HN -0.114 nan 8.300 nan 0.000 0.475 11 K N -0.168 120.317 120.400 0.142 0.000 2.209 11 K HA -0.109 4.211 4.320 0.000 0.000 0.204 11 K C 2.168 178.760 176.600 -0.013 0.000 1.048 11 K CA 0.972 57.269 56.287 0.017 0.000 0.940 11 K CB -0.447 32.083 32.500 0.050 0.000 0.729 11 K HN 0.277 nan 8.250 nan 0.000 0.451 12 A N 1.122 123.949 122.820 0.010 0.000 2.024 12 A HA -0.166 4.155 4.320 0.000 0.000 0.220 12 A C 1.232 178.704 177.584 -0.187 0.000 1.164 12 A CA 1.203 53.186 52.037 -0.090 0.000 0.643 12 A CB -0.525 18.400 19.000 -0.124 0.000 0.806 12 A HN 0.342 nan 8.150 nan 0.000 0.451 13 H N -1.311 117.691 119.070 -0.113 0.000 2.538 13 H HA 0.272 4.828 4.556 0.000 0.000 0.286 13 H C 1.560 176.777 175.328 -0.184 0.000 1.035 13 H CA 0.441 56.401 56.048 -0.146 0.000 1.169 13 H CB -0.094 29.557 29.762 -0.184 0.000 1.417 13 H HN 0.639 nan 8.280 nan 0.000 0.567 14 G N 1.359 110.113 108.800 -0.076 0.000 2.179 14 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 14 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 14 G C 0.322 175.133 174.900 -0.147 0.000 0.977 14 G CA -0.183 44.863 45.100 -0.091 0.000 0.641 14 G HN 0.140 nan 8.290 nan 0.000 0.533 15 K N 0.368 120.608 120.400 -0.266 0.000 2.126 15 K HA 0.422 4.742 4.320 0.000 0.000 0.257 15 K C 1.408 177.892 176.600 -0.192 0.000 1.007 15 K CA -0.369 55.700 56.287 -0.363 0.000 0.928 15 K CB 0.882 32.848 32.500 -0.891 0.000 1.013 15 K HN 0.253 nan 8.250 nan 0.000 0.473 16 K N 0.510 120.802 120.400 -0.179 0.000 2.116 16 K HA -0.073 4.247 4.320 0.000 0.000 0.203 16 K C -0.007 176.629 176.600 0.060 0.000 1.052 16 K CA 1.261 57.506 56.287 -0.069 0.000 0.952 16 K CB -0.001 32.463 32.500 -0.061 0.000 0.729 16 K HN 0.643 nan 8.250 nan 0.000 0.446 17 Y N -3.055 117.278 120.300 0.055 0.000 2.765 17 Y HA 0.450 5.000 4.550 0.000 0.000 0.350 17 Y C -1.895 174.170 175.900 0.275 0.000 1.196 17 Y CA -1.487 56.684 58.100 0.119 0.000 1.119 17 Y CB 0.877 39.337 38.460 -0.001 0.000 1.368 17 Y HN -0.221 nan 8.280 nan 0.000 0.463 18 L N 2.719 124.175 121.223 0.390 0.000 2.427 18 L HA 0.876 5.216 4.340 0.000 0.000 0.264 18 L C -0.268 176.883 176.870 0.469 0.000 0.989 18 L CA -0.226 54.770 54.840 0.259 0.000 0.865 18 L CB 1.022 43.069 42.059 -0.020 0.000 1.209 18 L HN 1.124 nan 8.230 nan 0.000 0.430 19 G N 1.373 110.490 108.800 0.528 0.000 3.075 19 G HA2 0.691 4.652 3.960 0.000 0.000 0.253 19 G HA3 0.691 4.652 3.960 0.000 0.000 0.253 19 G C -0.997 173.961 174.900 0.097 0.000 1.353 19 G CA -0.194 45.133 45.100 0.378 0.000 1.051 19 G HN 0.417 nan 8.290 nan 0.000 0.553 20 T N -1.688 112.733 114.554 -0.222 0.000 2.626 20 T HA 0.555 4.905 4.350 0.000 0.000 0.299 20 T C -0.974 173.502 174.700 -0.373 0.000 1.181 20 T CA -0.248 61.578 62.100 -0.457 0.000 1.053 20 T CB 0.999 69.212 68.868 -1.091 0.000 1.566 20 T HN 0.869 nan 8.240 nan 0.000 0.486 21 I N -1.344 118.943 120.570 -0.471 0.000 3.100 21 I HA 1.005 5.175 4.170 0.000 0.000 0.312 21 I C 0.094 175.958 176.117 -0.420 0.000 1.063 21 I CA -0.900 60.091 61.300 -0.515 0.000 1.031 21 I CB 1.762 39.215 38.000 -0.912 0.000 1.243 21 I HN 0.876 nan 8.210 nan 0.000 0.483 22 G N 0.888 109.472 108.800 -0.361 0.000 2.441 22 G HA2 0.541 4.502 3.960 0.000 0.000 0.294 22 G HA3 0.541 4.502 3.960 0.000 0.000 0.294 22 G C -2.258 172.527 174.900 -0.192 0.000 1.393 22 G CA -0.298 44.633 45.100 -0.282 0.000 0.796 22 G HN 0.757 nan 8.290 nan 0.000 0.494 23 D N -2.071 118.242 120.400 -0.145 0.000 2.913 23 D HA 0.166 4.806 4.640 0.000 0.000 0.293 23 D C 1.019 177.290 176.300 -0.048 0.000 1.238 23 D CA -0.541 53.432 54.000 -0.044 0.000 0.738 23 D CB 1.622 42.413 40.800 -0.016 0.000 1.254 23 D HN 0.433 nan 8.370 nan 0.000 0.429 24 Q N -0.051 119.715 119.800 -0.057 0.000 2.047 24 Q HA -0.279 4.061 4.340 0.000 0.000 0.211 24 Q C 1.824 177.733 176.000 -0.151 0.000 1.005 24 Q CA 2.247 57.886 55.803 -0.273 0.000 0.866 24 Q CB -0.384 28.084 28.738 -0.450 0.000 0.938 24 Q HN 0.551 nan 8.270 nan 0.000 0.414 25 Y N 0.873 121.075 120.300 -0.165 0.000 2.014 25 Y HA -0.305 4.246 4.550 0.000 0.000 0.272 25 Y C 2.553 178.386 175.900 -0.112 0.000 1.164 25 Y CA 2.656 60.684 58.100 -0.120 0.000 1.114 25 Y CB -1.152 37.261 38.460 -0.079 0.000 0.961 25 Y HN 0.436 nan 8.280 nan 0.000 0.489 26 T N -1.432 112.914 114.554 -0.345 0.000 2.915 26 T HA -0.169 4.181 4.350 0.000 0.000 0.269 26 T C 1.967 176.460 174.700 -0.345 0.000 1.071 26 T CA 1.635 63.488 62.100 -0.412 0.000 1.132 26 T CB -0.880 67.851 68.868 -0.228 0.000 0.878 26 T HN 0.408 nan 8.240 nan 0.000 0.479 27 L N 1.670 122.711 121.223 -0.303 0.000 2.376 27 L HA 0.102 4.442 4.340 0.000 0.000 0.219 27 L C 2.553 179.287 176.870 -0.227 0.000 1.133 27 L CA 1.349 55.984 54.840 -0.340 0.000 0.816 27 L CB -0.391 41.409 42.059 -0.432 0.000 0.933 27 L HN 0.575 nan 8.230 nan 0.000 0.449 28 T N -5.169 109.253 114.554 -0.219 0.000 3.058 28 T HA 0.059 4.409 4.350 0.000 0.000 0.278 28 T C 1.450 176.021 174.700 -0.214 0.000 0.974 28 T CA -0.322 61.684 62.100 -0.157 0.000 0.893 28 T CB 0.117 68.933 68.868 -0.087 0.000 1.138 28 T HN 0.268 nan 8.240 nan 0.000 0.529 29 K N 2.301 122.475 120.400 -0.377 0.000 2.280 29 K HA -0.015 4.305 4.320 0.000 0.000 0.202 29 K C 0.662 177.085 176.600 -0.294 0.000 1.047 29 K CA 1.199 57.236 56.287 -0.416 0.000 0.942 29 K CB -0.346 31.686 32.500 -0.781 0.000 0.739 29 K HN 0.598 nan 8.250 nan 0.000 0.457 30 N N -1.264 117.252 118.700 -0.307 0.000 3.378 30 N HA -0.006 4.734 4.740 0.000 0.000 0.294 30 N C 0.238 175.609 175.510 -0.232 0.000 1.544 30 N CA -0.206 52.674 53.050 -0.285 0.000 0.872 30 N CB 0.730 38.956 38.487 -0.436 0.000 1.670 30 N HN -0.079 nan 8.380 nan 0.000 0.551 31 T N -2.990 111.446 114.554 -0.196 0.000 3.009 31 T HA 0.168 4.518 4.350 0.000 0.000 0.258 31 T C 1.214 175.836 174.700 -0.131 0.000 1.063 31 T CA 0.739 62.763 62.100 -0.127 0.000 1.139 31 T CB -0.142 68.676 68.868 -0.084 0.000 0.890 31 T HN 0.440 nan 8.240 nan 0.000 0.471 32 K N 1.217 121.506 120.400 -0.186 0.000 2.057 32 K HA -0.028 4.292 4.320 0.000 0.000 0.206 32 K C 2.415 178.938 176.600 -0.128 0.000 1.050 32 K CA 1.428 57.633 56.287 -0.135 0.000 0.935 32 K CB -0.260 32.179 32.500 -0.102 0.000 0.715 32 K HN 0.271 nan 8.250 nan 0.000 0.439 33 N N 0.481 119.056 118.700 -0.208 0.000 2.025 33 N HA -0.122 4.618 4.740 0.000 0.000 0.194 33 N C -1.202 174.233 175.510 -0.125 0.000 1.044 33 N CA 1.607 54.583 53.050 -0.124 0.000 0.851 33 N CB -0.549 37.848 38.487 -0.151 0.000 1.036 33 N HN 0.036 nan 8.380 nan 0.000 0.422 34 P HA -0.021 nan 4.420 nan 0.000 0.223 34 P C 0.567 177.904 177.300 0.063 0.000 1.151 34 P CA 1.189 64.269 63.100 -0.034 0.000 0.787 34 P CB 0.008 31.702 31.700 -0.011 0.000 0.788 35 A N 0.062 122.885 122.820 0.005 0.000 1.929 35 A HA -0.072 4.248 4.320 0.000 0.000 0.216 35 A C 2.329 179.918 177.584 0.009 0.000 1.176 35 A CA 0.912 52.958 52.037 0.015 0.000 0.628 35 A CB -1.375 17.619 19.000 -0.010 0.000 0.816 35 A HN 0.091 nan 8.150 nan 0.000 0.444 36 I N -0.320 120.222 120.570 -0.045 0.000 2.202 36 I HA -0.247 3.923 4.170 0.000 0.000 0.242 36 I C 2.306 178.475 176.117 0.085 0.000 1.091 36 I CA 1.296 62.539 61.300 -0.095 0.000 1.368 36 I CB -0.312 37.452 38.000 -0.393 0.000 1.058 36 I HN 0.289 nan 8.210 nan 0.000 0.410 37 I N 0.747 121.380 120.570 0.105 0.000 2.163 37 I HA -0.337 3.833 4.170 0.000 0.000 0.243 37 I C 2.453 178.716 176.117 0.244 0.000 1.085 37 I CA 1.673 63.106 61.300 0.222 0.000 1.347 37 I CB -0.351 37.690 38.000 0.068 0.000 1.044 37 I HN 0.180 nan 8.210 nan 0.000 0.408 38 K N 0.488 120.994 120.400 0.177 0.000 2.148 38 K HA -0.079 4.241 4.320 0.000 0.000 0.204 38 K C 2.116 178.766 176.600 0.083 0.000 1.050 38 K CA 1.408 57.766 56.287 0.119 0.000 0.942 38 K CB -0.149 32.400 32.500 0.081 0.000 0.724 38 K HN 0.331 nan 8.250 nan 0.000 0.446 39 A N 1.075 123.941 122.820 0.075 0.000 1.943 39 A HA -0.057 4.263 4.320 0.000 0.000 0.213 39 A C 1.149 178.755 177.584 0.036 0.000 1.181 39 A CA 1.108 53.173 52.037 0.047 0.000 0.653 39 A CB 0.185 19.205 19.000 0.034 0.000 0.833 39 A HN 0.112 nan 8.150 nan 0.000 0.451 40 D N -1.897 118.513 120.400 0.017 0.000 2.441 40 D HA 0.274 4.914 4.640 0.000 0.000 0.210 40 D C -0.683 175.382 176.300 -0.390 0.000 1.102 40 D CA 0.239 54.151 54.000 -0.148 0.000 0.840 40 D CB 0.396 41.087 40.800 -0.182 0.000 0.990 40 D HN 0.358 nan 8.370 nan 0.000 0.505 41 F N -0.468 119.547 119.950 0.108 0.000 2.577 41 F HA 0.541 5.068 4.527 0.000 0.000 0.318 41 F C 1.347 177.195 175.800 0.079 0.000 1.065 41 F CA -1.016 57.044 58.000 0.099 0.000 0.929 41 F CB 2.376 41.419 39.000 0.073 0.000 1.237 41 F HN -0.215 nan 8.300 nan 0.000 0.468 42 G N 0.179 109.148 108.800 0.282 0.000 3.377 42 G HA2 0.202 4.162 3.960 0.000 0.000 0.257 42 G HA3 0.202 4.162 3.960 0.000 0.000 0.257 42 G C -0.446 174.505 174.900 0.085 0.000 1.038 42 G CA 0.103 45.303 45.100 0.167 0.000 0.809 42 G HN 0.393 nan 8.290 nan 0.000 0.526 43 Q N 0.157 119.997 119.800 0.067 0.000 2.462 43 Q HA 0.620 4.960 4.340 0.000 0.000 0.285 43 Q C -2.165 173.763 176.000 -0.120 0.000 1.035 43 Q CA -0.551 55.164 55.803 -0.147 0.000 0.799 43 Q CB 2.185 30.601 28.738 -0.536 0.000 1.452 43 Q HN 0.116 nan 8.270 nan 0.000 0.404 44 L N 1.202 122.317 121.223 -0.181 0.000 2.431 44 L HA 0.565 4.905 4.340 0.000 0.000 0.266 44 L C -0.814 175.930 176.870 -0.211 0.000 0.978 44 L CA -0.542 54.192 54.840 -0.175 0.000 0.822 44 L CB 2.744 44.736 42.059 -0.112 0.000 1.310 44 L HN 0.615 nan 8.230 nan 0.000 0.409 45 T N 3.290 117.708 114.554 -0.226 0.000 2.812 45 T HA 0.411 4.761 4.350 0.000 0.000 0.282 45 T C -2.700 171.864 174.700 -0.227 0.000 0.990 45 T CA -1.252 60.725 62.100 -0.205 0.000 0.960 45 T CB 1.906 70.683 68.868 -0.152 0.000 0.948 45 T HN 0.279 nan 8.240 nan 0.000 0.438 46 P HA 0.121 nan 4.420 nan 0.000 0.271 46 P C 0.519 177.779 177.300 -0.067 0.000 1.226 46 P CA 0.048 63.096 63.100 -0.086 0.000 0.765 46 P CB 1.124 32.822 31.700 -0.002 0.000 0.835 47 E N 3.520 123.619 120.200 -0.169 0.000 2.150 47 E HA -0.171 4.179 4.350 0.000 0.000 0.193 47 E C 0.714 177.397 176.600 0.138 0.000 0.985 47 E CA 1.094 57.385 56.400 -0.183 0.000 0.814 47 E CB 0.195 29.719 29.700 -0.293 0.000 0.752 47 E HN 0.404 nan 8.360 nan 0.000 0.466 48 N N -1.680 117.109 118.700 0.149 0.000 1.893 48 N HA -0.050 4.690 4.740 0.000 0.000 0.232 48 N C 1.168 176.803 175.510 0.209 0.000 1.392 48 N CA 0.771 53.951 53.050 0.217 0.000 0.801 48 N CB 0.444 39.034 38.487 0.172 0.000 1.084 48 N HN 0.055 nan 8.380 nan 0.000 0.479 49 S N 0.288 116.091 115.700 0.172 0.000 2.469 49 S HA 0.039 4.509 4.470 0.000 0.000 0.238 49 S C 1.592 176.347 174.600 0.260 0.000 0.998 49 S CA 0.741 59.056 58.200 0.192 0.000 0.957 49 S CB -0.162 63.136 63.200 0.163 0.000 0.764 49 S HN 0.203 nan 8.310 nan 0.000 0.514 50 M N 0.261 120.030 119.600 0.282 0.000 2.371 50 M HA 0.272 4.752 4.480 0.000 0.000 0.246 50 M C 0.124 176.645 176.300 0.368 0.000 1.103 50 M CA -0.030 55.489 55.300 0.364 0.000 1.010 50 M CB 0.285 33.112 32.600 0.378 0.000 1.457 50 M HN 0.135 nan 8.290 nan 0.000 0.486 51 K N 0.177 120.777 120.400 0.335 0.000 2.230 51 K HA -0.072 4.248 4.320 0.000 0.000 0.253 51 K C 0.699 177.543 176.600 0.407 0.000 1.008 51 K CA -0.365 56.141 56.287 0.365 0.000 0.910 51 K CB 0.793 33.515 32.500 0.370 0.000 0.994 51 K HN 0.179 nan 8.250 nan 0.000 0.495 52 W N 3.127 124.560 121.300 0.222 0.000 2.338 52 W HA -0.209 4.452 4.660 0.000 0.000 0.304 52 W C 1.419 177.979 176.519 0.067 0.000 1.212 52 W CA 2.349 59.752 57.345 0.096 0.000 1.264 52 W CB -0.461 28.910 29.460 -0.149 0.000 1.142 52 W HN 0.826 nan 8.180 nan 0.000 0.512 53 D N -0.251 120.346 120.400 0.327 0.000 2.218 53 D HA -0.155 4.485 4.640 0.000 0.000 0.204 53 D C 1.737 178.148 176.300 0.184 0.000 0.976 53 D CA 1.745 55.864 54.000 0.198 0.000 0.853 53 D CB -1.024 39.833 40.800 0.095 0.000 0.939 53 D HN 0.104 nan 8.370 nan 0.000 0.481 54 A N -0.109 122.832 122.820 0.201 0.000 2.220 54 A HA 0.171 4.492 4.320 0.000 0.000 0.211 54 A C 2.016 179.671 177.584 0.119 0.000 1.176 54 A CA 1.049 53.178 52.037 0.155 0.000 0.834 54 A CB -0.134 18.968 19.000 0.170 0.000 0.868 54 A HN 0.400 nan 8.150 nan 0.000 0.488 55 T N -3.740 110.901 114.554 0.144 0.000 2.999 55 T HA 0.233 4.583 4.350 0.000 0.000 0.247 55 T C 0.610 175.236 174.700 -0.124 0.000 1.012 55 T CA 0.563 62.658 62.100 -0.010 0.000 1.048 55 T CB 0.104 69.083 68.868 0.185 0.000 1.020 55 T HN 0.307 nan 8.240 nan 0.000 0.478 56 E N 2.284 122.496 120.200 0.020 0.000 3.386 56 E HA 0.243 4.593 4.350 0.000 0.000 0.236 56 E C -2.102 174.656 176.600 0.264 0.000 1.227 56 E CA -2.086 54.216 56.400 -0.162 0.000 0.970 56 E CB 1.493 31.022 29.700 -0.285 0.000 1.343 56 E HN 0.133 nan 8.360 nan 0.000 0.397 57 P HA -0.117 nan 4.420 nan 0.000 0.220 57 P C -0.290 177.109 177.300 0.165 0.000 1.148 57 P CA 0.828 64.046 63.100 0.197 0.000 0.803 57 P CB 0.343 32.081 31.700 0.063 0.000 0.782 58 N N -0.263 118.354 118.700 -0.137 0.000 2.225 58 N HA 0.176 4.916 4.740 0.000 0.000 0.298 58 N C -0.413 174.536 175.510 -0.936 0.000 1.076 58 N CA -0.783 51.927 53.050 -0.568 0.000 0.792 58 N CB 1.933 40.213 38.487 -0.345 0.000 1.498 58 N HN -0.108 nan 8.380 nan 0.000 0.474 59 R N 0.418 119.903 120.500 -1.691 0.000 2.501 59 R HA 0.046 4.386 4.340 0.000 0.000 0.319 59 R C 1.064 176.997 176.300 -0.612 0.000 0.913 59 R CA 1.629 56.799 56.100 -1.549 0.000 1.104 59 R CB -0.539 29.027 30.300 -1.224 0.000 0.901 59 R HN 0.884 nan 8.270 nan 0.000 0.407 60 G N 3.024 111.606 108.800 -0.363 0.000 2.168 60 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 60 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 60 G C -0.098 174.772 174.900 -0.051 0.000 0.977 60 G CA 0.499 45.562 45.100 -0.062 0.000 0.659 60 G HN 0.616 nan 8.290 nan 0.000 0.533 61 Q N -0.533 119.079 119.800 -0.312 0.000 2.339 61 Q HA 0.643 4.983 4.340 0.000 0.000 0.268 61 Q C -0.741 175.058 176.000 -0.336 0.000 1.027 61 Q CA -0.641 55.059 55.803 -0.171 0.000 0.759 61 Q CB 0.919 29.564 28.738 -0.156 0.000 1.244 61 Q HN 0.231 nan 8.270 nan 0.000 0.464 62 F N 0.744 120.638 119.950 -0.093 0.000 2.425 62 F HA 0.484 5.011 4.527 0.000 0.000 0.331 62 F C 0.585 176.200 175.800 -0.308 0.000 1.085 62 F CA -0.714 57.119 58.000 -0.279 0.000 1.028 62 F CB 1.882 40.650 39.000 -0.388 0.000 1.177 62 F HN 0.260 nan 8.300 nan 0.000 0.487 63 T N -0.572 113.802 114.554 -0.301 0.000 2.934 63 T HA 0.423 4.774 4.350 0.000 0.000 0.328 63 T C -0.523 174.064 174.700 -0.188 0.000 1.068 63 T CA -0.389 61.624 62.100 -0.144 0.000 1.018 63 T CB -0.195 68.641 68.868 -0.053 0.000 1.009 63 T HN 0.325 nan 8.240 nan 0.000 0.471 64 F N 1.179 121.242 119.950 0.187 0.000 2.647 64 F HA 0.366 4.894 4.527 0.000 0.000 0.300 64 F C 2.262 178.180 175.800 0.197 0.000 1.106 64 F CA -0.784 57.340 58.000 0.207 0.000 1.313 64 F CB 0.336 39.442 39.000 0.177 0.000 1.007 64 F HN 0.618 nan 8.300 nan 0.000 0.536 65 S N 0.466 116.341 115.700 0.290 0.000 2.356 65 S HA -0.134 4.336 4.470 0.000 0.000 0.223 65 S C 2.508 177.252 174.600 0.241 0.000 1.032 65 S CA 1.901 60.240 58.200 0.233 0.000 1.005 65 S CB -0.598 62.692 63.200 0.150 0.000 0.867 65 S HN 0.471 nan 8.310 nan 0.000 0.449 66 G N 0.869 109.796 108.800 0.212 0.000 2.433 66 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 66 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 66 G C 1.789 176.834 174.900 0.242 0.000 1.186 66 G CA 1.412 46.624 45.100 0.188 0.000 0.779 66 G HN 0.728 nan 8.290 nan 0.000 0.543 67 S N 1.055 116.934 115.700 0.299 0.000 2.382 67 S HA -0.128 4.342 4.470 0.000 0.000 0.228 67 S C 1.821 176.549 174.600 0.212 0.000 1.027 67 S CA 1.662 60.019 58.200 0.262 0.000 0.991 67 S CB -0.380 63.085 63.200 0.442 0.000 0.823 67 S HN 0.275 nan 8.310 nan 0.000 0.469 68 D N 0.680 121.300 120.400 0.367 0.000 2.104 68 D HA -0.106 4.534 4.640 0.000 0.000 0.194 68 D C 1.609 178.032 176.300 0.206 0.000 0.994 68 D CA 1.354 55.547 54.000 0.322 0.000 0.830 68 D CB -0.574 40.405 40.800 0.299 0.000 0.959 68 D HN 0.568 nan 8.370 nan 0.000 0.452 69 Y N 1.094 121.464 120.300 0.116 0.000 2.145 69 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 69 Y C 2.187 178.130 175.900 0.072 0.000 1.145 69 Y CA 1.199 59.352 58.100 0.089 0.000 1.148 69 Y CB -0.266 38.237 38.460 0.072 0.000 0.981 69 Y HN -0.049 nan 8.280 nan 0.000 0.507 70 L N -0.447 120.887 121.223 0.185 0.000 2.017 70 L HA -0.168 4.172 4.340 0.000 0.000 0.208 70 L C 2.185 179.036 176.870 -0.032 0.000 1.073 70 L CA 1.820 56.695 54.840 0.059 0.000 0.745 70 L CB -1.125 40.946 42.059 0.020 0.000 0.894 70 L HN 0.265 nan 8.230 nan 0.000 0.432 71 V N 0.949 120.799 119.914 -0.107 0.000 2.261 71 V HA -0.288 3.832 4.120 0.000 0.000 0.246 71 V C 2.428 178.472 176.094 -0.083 0.000 1.047 71 V CA 1.956 64.156 62.300 -0.167 0.000 1.015 71 V CB -0.868 30.765 31.823 -0.317 0.000 0.642 71 V HN 0.483 nan 8.190 nan 0.000 0.446 72 N N -0.209 118.453 118.700 -0.062 0.000 2.149 72 N HA -0.192 4.548 4.740 0.000 0.000 0.188 72 N C 1.620 177.053 175.510 -0.129 0.000 1.019 72 N CA 1.647 54.645 53.050 -0.087 0.000 0.857 72 N CB -0.565 37.867 38.487 -0.093 0.000 0.997 72 N HN 0.553 nan 8.380 nan 0.000 0.426 73 F N 1.390 121.158 119.950 -0.304 0.000 2.113 73 F HA -0.055 4.473 4.527 0.000 0.000 0.297 73 F C 2.167 177.866 175.800 -0.169 0.000 1.103 73 F CA 1.375 59.209 58.000 -0.277 0.000 1.248 73 F CB -0.435 38.373 39.000 -0.320 0.000 0.999 73 F HN 0.037 nan 8.300 nan 0.000 0.475 74 A N 0.302 123.158 122.820 0.060 0.000 1.858 74 A HA -0.254 4.066 4.320 0.000 0.000 0.216 74 A C 2.301 179.810 177.584 -0.125 0.000 1.190 74 A CA 1.742 53.767 52.037 -0.020 0.000 0.617 74 A CB -1.200 17.790 19.000 -0.017 0.000 0.827 74 A HN 0.572 nan 8.150 nan 0.000 0.443 75 Q N 0.255 119.987 119.800 -0.112 0.000 2.135 75 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 75 Q C 1.982 177.900 176.000 -0.137 0.000 0.981 75 Q CA 2.113 57.855 55.803 -0.102 0.000 0.856 75 Q CB -0.343 28.352 28.738 -0.071 0.000 0.902 75 Q HN 0.530 nan 8.270 nan 0.000 0.425 76 S N 1.067 116.649 115.700 -0.197 0.000 2.481 76 S HA 0.031 4.502 4.470 0.000 0.000 0.231 76 S C 0.976 175.409 174.600 -0.279 0.000 0.996 76 S CA 0.648 58.710 58.200 -0.229 0.000 0.942 76 S CB -0.004 63.029 63.200 -0.277 0.000 0.768 76 S HN 0.428 nan 8.310 nan 0.000 0.520 77 N N 0.263 118.764 118.700 -0.332 0.000 2.291 77 N HA 0.180 4.920 4.740 0.000 0.000 0.244 77 N C 0.628 176.040 175.510 -0.163 0.000 1.216 77 N CA 0.366 53.235 53.050 -0.303 0.000 0.879 77 N CB 1.123 39.301 38.487 -0.515 0.000 1.167 77 N HN 0.382 nan 8.380 nan 0.000 0.515 78 G N 1.919 110.645 108.800 -0.123 0.000 2.305 78 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 78 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 78 G C -0.207 174.663 174.900 -0.050 0.000 1.036 78 G CA 0.453 45.510 45.100 -0.071 0.000 0.887 78 G HN 0.094 nan 8.290 nan 0.000 0.505 79 K N -0.020 120.344 120.400 -0.060 0.000 2.206 79 K HA 0.546 4.866 4.320 0.000 0.000 0.264 79 K C 0.990 177.544 176.600 -0.078 0.000 0.967 79 K CA -0.836 55.426 56.287 -0.042 0.000 0.844 79 K CB 1.697 34.192 32.500 -0.009 0.000 1.099 79 K HN 0.254 nan 8.250 nan 0.000 0.441 80 L N 2.962 124.117 121.223 -0.113 0.000 2.473 80 L HA 0.279 4.619 4.340 0.000 0.000 0.268 80 L C 0.419 177.165 176.870 -0.206 0.000 1.215 80 L CA -0.079 54.664 54.840 -0.162 0.000 0.823 80 L CB 0.186 42.071 42.059 -0.291 0.000 1.099 80 L HN 0.410 nan 8.230 nan 0.000 0.483 81 I N 1.765 122.226 120.570 -0.182 0.000 2.545 81 I HA 0.417 4.587 4.170 0.000 0.000 0.292 81 I C -0.397 175.558 176.117 -0.271 0.000 1.040 81 I CA -0.613 60.545 61.300 -0.236 0.000 1.068 81 I CB 1.867 39.716 38.000 -0.251 0.000 1.251 81 I HN 0.492 nan 8.210 nan 0.000 0.424 82 R N 3.644 123.961 120.500 -0.305 0.000 2.360 82 R HA 0.462 4.802 4.340 0.000 0.000 0.318 82 R C -0.019 176.046 176.300 -0.392 0.000 0.950 82 R CA -0.655 55.258 56.100 -0.311 0.000 0.837 82 R CB 1.873 32.041 30.300 -0.222 0.000 1.165 82 R HN 0.850 nan 8.270 nan 0.000 0.458 83 G N 1.410 109.760 108.800 -0.749 0.000 2.442 83 G HA2 0.141 4.101 3.960 0.000 0.000 0.249 83 G HA3 0.141 4.101 3.960 0.000 0.000 0.249 83 G C -0.801 174.042 174.900 -0.095 0.000 1.263 83 G CA 0.173 44.682 45.100 -0.985 0.000 0.846 83 G HN 0.720 nan 8.290 nan 0.000 0.555 84 H N -0.687 118.411 119.070 0.047 0.000 3.128 84 H HA 0.539 5.095 4.556 0.000 0.000 0.336 84 H C -1.137 174.346 175.328 0.257 0.000 1.026 84 H CA -0.326 55.825 56.048 0.172 0.000 1.376 84 H CB 1.989 31.807 29.762 0.093 0.000 1.882 84 H HN 0.672 nan 8.280 nan 0.000 0.479 85 T N 5.460 120.011 114.554 -0.004 0.000 2.993 85 T HA 0.242 4.592 4.350 0.000 0.000 0.312 85 T C 0.821 175.611 174.700 0.150 0.000 1.115 85 T CA -0.674 61.399 62.100 -0.046 0.000 1.027 85 T CB 1.081 69.613 68.868 -0.560 0.000 1.116 85 T HN 0.613 nan 8.240 nan 0.000 0.464 86 L N 3.373 124.675 121.223 0.131 0.000 2.056 86 L HA 0.187 4.528 4.340 0.000 0.000 0.207 86 L C 0.414 177.375 176.870 0.152 0.000 1.078 86 L CA 0.834 55.708 54.840 0.057 0.000 0.749 86 L CB -0.004 41.947 42.059 -0.179 0.000 0.901 86 L HN 0.401 nan 8.230 nan 0.000 0.433 87 V N -1.236 118.738 119.914 0.099 0.000 2.447 87 V HA 0.358 4.478 4.120 0.000 0.000 0.292 87 V C -1.289 174.935 176.094 0.216 0.000 1.021 87 V CA -0.587 61.748 62.300 0.058 0.000 0.850 87 V CB 1.889 33.560 31.823 -0.253 0.000 1.005 87 V HN 0.208 nan 8.190 nan 0.000 0.426 88 W N 5.173 126.545 121.300 0.120 0.000 3.213 88 W HA 0.501 5.161 4.660 0.000 0.000 0.318 88 W C 0.848 177.494 176.519 0.211 0.000 1.248 88 W CA -0.957 56.476 57.345 0.147 0.000 1.187 88 W CB 1.531 31.020 29.460 0.049 0.000 1.403 88 W HN 0.760 nan 8.180 nan 0.000 0.556 89 H N 0.770 119.913 119.070 0.122 0.000 2.535 89 H HA 0.199 4.755 4.556 0.000 0.000 0.273 89 H C 0.135 175.179 175.328 -0.472 0.000 0.983 89 H CA 0.673 56.646 56.048 -0.124 0.000 1.238 89 H CB 0.129 29.873 29.762 -0.029 0.000 1.412 89 H HN 0.089 nan 8.280 nan 0.000 0.562 90 S N 0.240 114.926 115.700 -1.689 0.000 2.651 90 S HA 0.172 4.642 4.470 0.000 0.000 0.291 90 S C 0.006 173.891 174.600 -1.191 0.000 1.141 90 S CA -0.452 56.803 58.200 -1.576 0.000 1.027 90 S CB 0.810 62.744 63.200 -2.109 0.000 1.043 90 S HN 0.530 nan 8.310 nan 0.000 0.530 91 Q N -0.072 119.320 119.800 -0.680 0.000 2.453 91 Q HA -0.223 4.117 4.340 0.000 0.000 0.294 91 Q C -1.192 174.694 176.000 -0.190 0.000 1.295 91 Q CA 0.382 56.002 55.803 -0.305 0.000 0.853 91 Q CB -1.335 27.326 28.738 -0.127 0.000 1.193 91 Q HN 0.478 nan 8.270 nan 0.000 0.461 92 L N 0.093 121.129 121.223 -0.312 0.000 2.333 92 L HA 0.555 4.895 4.340 0.000 0.000 0.280 92 L C -2.339 174.263 176.870 -0.447 0.000 1.004 92 L CA -1.902 52.694 54.840 -0.406 0.000 0.820 92 L CB 1.300 43.059 42.059 -0.500 0.000 1.247 92 L HN -0.211 nan 8.230 nan 0.000 0.416 93 P HA 0.173 nan 4.420 nan 0.000 0.265 93 P C 0.760 177.766 177.300 -0.491 0.000 1.193 93 P CA 0.102 62.973 63.100 -0.383 0.000 0.765 93 P CB 0.817 32.342 31.700 -0.291 0.000 0.823 94 G N 2.816 111.473 108.800 -0.238 0.000 2.485 94 G HA2 -0.236 3.725 3.960 0.000 0.000 0.221 94 G HA3 -0.236 3.725 3.960 0.000 0.000 0.221 94 G C 1.228 176.020 174.900 -0.181 0.000 1.115 94 G CA 0.256 45.234 45.100 -0.203 0.000 0.751 94 G HN 0.755 nan 8.290 nan 0.000 0.567 95 W N 0.798 121.987 121.300 -0.186 0.000 2.374 95 W HA -0.050 4.611 4.660 0.000 0.000 0.288 95 W C 1.504 177.893 176.519 -0.217 0.000 1.218 95 W CA 1.067 58.313 57.345 -0.165 0.000 1.245 95 W CB -1.024 28.365 29.460 -0.118 0.000 1.126 95 W HN 0.111 nan 8.180 nan 0.000 0.545 96 V N 2.845 122.128 119.914 -1.050 0.000 2.255 96 V HA -0.294 3.826 4.120 0.000 0.000 0.243 96 V C 2.908 178.565 176.094 -0.729 0.000 1.038 96 V CA 2.950 64.556 62.300 -1.157 0.000 1.008 96 V CB -1.374 29.392 31.823 -1.762 0.000 0.645 96 V HN 0.293 nan 8.190 nan 0.000 0.449 97 S N 1.270 116.560 115.700 -0.684 0.000 2.500 97 S HA -0.149 4.321 4.470 0.000 0.000 0.239 97 S C 1.838 176.233 174.600 -0.341 0.000 0.989 97 S CA 1.288 59.176 58.200 -0.521 0.000 0.951 97 S CB -0.576 62.357 63.200 -0.444 0.000 0.759 97 S HN 0.742 nan 8.310 nan 0.000 0.523 98 S N 0.624 116.167 115.700 -0.263 0.000 2.524 98 S HA 0.309 4.779 4.470 0.000 0.000 0.216 98 S C 0.538 175.059 174.600 -0.130 0.000 0.987 98 S CA -0.582 57.523 58.200 -0.159 0.000 0.909 98 S CB -0.662 62.481 63.200 -0.094 0.000 0.781 98 S HN 0.507 nan 8.310 nan 0.000 0.521 99 I N 3.408 123.885 120.570 -0.156 0.000 2.618 99 I HA 0.046 4.216 4.170 0.000 0.000 0.284 99 I C 1.568 177.612 176.117 -0.122 0.000 1.146 99 I CA 0.211 61.446 61.300 -0.107 0.000 1.425 99 I CB 1.142 39.084 38.000 -0.097 0.000 1.383 99 I HN 0.380 nan 8.210 nan 0.000 0.562 100 T N -0.437 114.069 114.554 -0.079 0.000 2.971 100 T HA 0.077 4.427 4.350 0.000 0.000 0.252 100 T C 0.281 174.948 174.700 -0.056 0.000 1.022 100 T CA -0.358 61.696 62.100 -0.076 0.000 0.980 100 T CB -0.102 68.730 68.868 -0.060 0.000 1.044 100 T HN 0.531 nan 8.240 nan 0.000 0.501 101 D N 1.477 121.855 120.400 -0.037 0.000 2.295 101 D HA 0.278 4.918 4.640 0.000 0.000 0.248 101 D C 1.244 177.536 176.300 -0.012 0.000 1.154 101 D CA -0.402 53.587 54.000 -0.018 0.000 0.857 101 D CB 1.326 42.125 40.800 -0.002 0.000 1.117 101 D HN 0.083 nan 8.370 nan 0.000 0.468 102 K N 3.095 123.489 120.400 -0.010 0.000 2.001 102 K HA -0.248 4.072 4.320 0.000 0.000 0.214 102 K C 1.239 177.856 176.600 0.029 0.000 1.050 102 K CA 1.432 57.721 56.287 0.004 0.000 0.934 102 K CB 0.040 32.543 32.500 0.005 0.000 0.718 102 K HN 0.452 nan 8.250 nan 0.000 0.443 103 N N -0.039 118.680 118.700 0.031 0.000 2.166 103 N HA -0.115 4.625 4.740 0.000 0.000 0.186 103 N C 1.712 177.257 175.510 0.058 0.000 1.019 103 N CA 1.648 54.725 53.050 0.045 0.000 0.856 103 N CB -0.531 37.978 38.487 0.037 0.000 0.993 103 N HN 0.289 nan 8.380 nan 0.000 0.426 104 T N 1.621 116.206 114.554 0.050 0.000 2.777 104 T HA -0.074 4.277 4.350 0.000 0.000 0.266 104 T C 1.966 176.721 174.700 0.093 0.000 1.040 104 T CA 0.467 62.608 62.100 0.068 0.000 1.141 104 T CB -0.277 68.623 68.868 0.052 0.000 0.868 104 T HN 0.047 nan 8.240 nan 0.000 0.444 105 L N 0.955 122.216 121.223 0.064 0.000 2.046 105 L HA 0.074 4.414 4.340 0.000 0.000 0.208 105 L C 2.119 179.079 176.870 0.151 0.000 1.077 105 L CA 1.423 56.308 54.840 0.075 0.000 0.747 105 L CB -0.608 41.450 42.059 -0.002 0.000 0.896 105 L HN 0.286 nan 8.230 nan 0.000 0.432 106 I N -1.711 118.935 120.570 0.127 0.000 2.226 106 I HA -0.297 3.873 4.170 0.000 0.000 0.245 106 I C 2.633 178.838 176.117 0.147 0.000 1.100 106 I CA 1.431 62.815 61.300 0.139 0.000 1.374 106 I CB -0.471 37.590 38.000 0.102 0.000 1.057 106 I HN 0.275 nan 8.210 nan 0.000 0.413 107 S N 0.319 116.100 115.700 0.135 0.000 2.368 107 S HA -0.129 4.341 4.470 0.000 0.000 0.225 107 S C 2.093 176.813 174.600 0.200 0.000 1.030 107 S CA 1.253 59.536 58.200 0.139 0.000 0.999 107 S CB -0.169 63.101 63.200 0.117 0.000 0.844 107 S HN 0.222 nan 8.310 nan 0.000 0.459 108 V N 1.893 121.961 119.914 0.257 0.000 2.307 108 V HA -0.103 4.017 4.120 0.000 0.000 0.245 108 V C 2.399 178.760 176.094 0.445 0.000 1.045 108 V CA 1.787 64.322 62.300 0.390 0.000 1.024 108 V CB -0.676 31.407 31.823 0.433 0.000 0.651 108 V HN 0.503 nan 8.190 nan 0.000 0.449 109 L N 0.369 121.840 121.223 0.413 0.000 1.989 109 L HA -0.219 4.121 4.340 0.000 0.000 0.211 109 L C 2.408 179.406 176.870 0.212 0.000 1.071 109 L CA 2.102 57.184 54.840 0.404 0.000 0.749 109 L CB -0.737 41.517 42.059 0.325 0.000 0.890 109 L HN 0.228 nan 8.230 nan 0.000 0.431 110 K N -0.715 119.780 120.400 0.158 0.000 2.057 110 K HA -0.201 4.119 4.320 0.000 0.000 0.207 110 K C 2.038 178.680 176.600 0.070 0.000 1.049 110 K CA 1.577 57.911 56.287 0.079 0.000 0.931 110 K CB -0.377 32.164 32.500 0.069 0.000 0.714 110 K HN 0.378 nan 8.250 nan 0.000 0.440 111 N N 0.593 119.380 118.700 0.145 0.000 2.188 111 N HA -0.190 4.550 4.740 0.000 0.000 0.184 111 N C 1.779 177.400 175.510 0.185 0.000 1.018 111 N CA 1.383 54.529 53.050 0.160 0.000 0.858 111 N CB -0.069 38.566 38.487 0.245 0.000 0.989 111 N HN 0.244 nan 8.380 nan 0.000 0.426 112 H N -0.038 119.101 119.070 0.115 0.000 2.321 112 H HA 0.079 4.636 4.556 0.000 0.000 0.300 112 H C 1.943 177.172 175.328 -0.166 0.000 1.087 112 H CA 1.993 58.028 56.048 -0.022 0.000 1.319 112 H CB -0.282 29.125 29.762 -0.592 0.000 1.379 112 H HN 0.239 nan 8.280 nan 0.000 0.501 113 I N -0.333 120.109 120.570 -0.213 0.000 2.179 113 I HA -0.288 3.882 4.170 0.000 0.000 0.242 113 I C 2.242 178.155 176.117 -0.340 0.000 1.088 113 I CA 1.734 62.832 61.300 -0.336 0.000 1.357 113 I CB -0.476 37.383 38.000 -0.235 0.000 1.051 113 I HN 0.347 nan 8.210 nan 0.000 0.409 114 T N 0.048 114.472 114.554 -0.216 0.000 2.708 114 T HA -0.166 4.184 4.350 0.000 0.000 0.266 114 T C 1.906 176.448 174.700 -0.264 0.000 1.037 114 T CA 2.119 64.099 62.100 -0.200 0.000 1.146 114 T CB -0.437 68.361 68.868 -0.116 0.000 0.865 114 T HN 0.379 nan 8.240 nan 0.000 0.435 115 T N 1.939 116.307 114.554 -0.311 0.000 2.737 115 T HA -0.064 4.286 4.350 0.000 0.000 0.265 115 T C 2.234 176.664 174.700 -0.450 0.000 1.038 115 T CA 1.025 62.840 62.100 -0.475 0.000 1.144 115 T CB -0.596 67.703 68.868 -0.948 0.000 0.866 115 T HN 0.149 nan 8.240 nan 0.000 0.434 116 V N 1.520 121.212 119.914 -0.370 0.000 2.343 116 V HA -0.165 3.955 4.120 0.000 0.000 0.247 116 V C 2.504 178.440 176.094 -0.263 0.000 1.051 116 V CA 1.674 63.838 62.300 -0.226 0.000 1.036 116 V CB -0.616 31.061 31.823 -0.243 0.000 0.654 116 V HN 0.468 nan 8.190 nan 0.000 0.451 117 M N -0.625 118.737 119.600 -0.397 0.000 2.200 117 M HA -0.132 4.348 4.480 0.000 0.000 0.265 117 M C 2.270 178.489 176.300 -0.134 0.000 1.066 117 M CA 1.745 56.870 55.300 -0.293 0.000 1.127 117 M CB -0.604 31.711 32.600 -0.475 0.000 1.379 117 M HN 0.346 nan 8.290 nan 0.000 0.420 118 T N -0.171 114.244 114.554 -0.230 0.000 2.788 118 T HA -0.140 4.210 4.350 0.000 0.000 0.268 118 T C 1.791 176.325 174.700 -0.276 0.000 1.044 118 T CA 1.137 63.112 62.100 -0.208 0.000 1.139 118 T CB -0.274 68.463 68.868 -0.219 0.000 0.867 118 T HN 0.360 nan 8.240 nan 0.000 0.454 119 R N -0.153 120.057 120.500 -0.483 0.000 2.120 119 R HA -0.087 4.253 4.340 0.000 0.000 0.234 119 R C 0.725 176.590 176.300 -0.726 0.000 1.123 119 R CA 1.341 56.985 56.100 -0.759 0.000 0.975 119 R CB -0.054 29.438 30.300 -1.347 0.000 0.866 119 R HN 0.430 nan 8.270 nan 0.000 0.446 120 Y N 0.105 120.359 120.300 -0.076 0.000 2.681 120 Y HA 0.261 4.811 4.550 0.000 0.000 0.267 120 Y C -0.237 175.693 175.900 0.051 0.000 1.166 120 Y CA -0.708 57.394 58.100 0.003 0.000 1.209 120 Y CB 0.025 38.526 38.460 0.068 0.000 1.161 120 Y HN -0.165 nan 8.280 nan 0.000 0.534 121 K N 1.095 121.547 120.400 0.088 0.000 2.466 121 K HA 0.181 4.501 4.320 0.000 0.000 0.278 121 K C 1.248 177.893 176.600 0.076 0.000 1.048 121 K CA 1.414 57.751 56.287 0.083 0.000 1.088 121 K CB -0.301 32.202 32.500 0.005 0.000 0.884 121 K HN 0.663 nan 8.250 nan 0.000 0.478 122 G N 3.808 112.664 108.800 0.093 0.000 2.176 122 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 122 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 122 G C 0.580 175.514 174.900 0.057 0.000 0.979 122 G CA 0.515 45.653 45.100 0.064 0.000 0.641 122 G HN 0.706 nan 8.290 nan 0.000 0.530 123 K N -0.466 119.977 120.400 0.072 0.000 2.360 123 K HA 0.349 4.669 4.320 0.000 0.000 0.196 123 K C 0.532 177.121 176.600 -0.018 0.000 1.049 123 K CA -0.058 56.251 56.287 0.035 0.000 1.049 123 K CB 0.783 33.317 32.500 0.057 0.000 0.881 123 K HN 0.319 nan 8.250 nan 0.000 0.542 124 I N 1.434 121.989 120.570 -0.025 0.000 2.331 124 I HA 0.027 4.198 4.170 0.000 0.000 0.292 124 I C 0.942 176.995 176.117 -0.106 0.000 0.998 124 I CA -0.425 60.770 61.300 -0.175 0.000 1.267 124 I CB 0.532 38.288 38.000 -0.407 0.000 1.386 124 I HN 0.069 nan 8.210 nan 0.000 0.476 125 Y N 6.646 126.838 120.300 -0.179 0.000 2.184 125 Y HA 0.264 4.814 4.550 0.000 0.000 0.290 125 Y C 0.801 176.671 175.900 -0.050 0.000 1.129 125 Y CA 1.011 59.057 58.100 -0.090 0.000 1.144 125 Y CB 0.466 38.854 38.460 -0.119 0.000 0.995 125 Y HN 0.606 nan 8.280 nan 0.000 0.513 126 A N -1.704 120.966 122.820 -0.250 0.000 2.539 126 A HA 0.513 4.833 4.320 0.000 0.000 0.296 126 A C -2.122 175.329 177.584 -0.222 0.000 1.073 126 A CA -0.553 51.356 52.037 -0.212 0.000 0.700 126 A CB 0.308 19.186 19.000 -0.205 0.000 1.296 126 A HN 0.363 nan 8.150 nan 0.000 0.405 127 W N 0.778 122.088 121.300 0.016 0.000 2.656 127 W HA 0.440 5.100 4.660 0.000 0.000 0.327 127 W C -0.903 175.665 176.519 0.081 0.000 1.041 127 W CA -0.188 57.179 57.345 0.036 0.000 1.229 127 W CB 2.048 31.525 29.460 0.029 0.000 1.397 127 W HN 0.578 nan 8.180 nan 0.000 0.479 128 D N 3.338 123.963 120.400 0.375 0.000 2.453 128 D HA 0.069 4.709 4.640 0.000 0.000 0.223 128 D C 1.154 177.578 176.300 0.206 0.000 1.183 128 D CA 0.217 54.384 54.000 0.278 0.000 0.933 128 D CB 1.322 42.262 40.800 0.234 0.000 1.038 128 D HN 0.120 nan 8.370 nan 0.000 0.513 129 V N 2.320 122.302 119.914 0.114 0.000 2.295 129 V HA -0.133 3.987 4.120 0.000 0.000 0.246 129 V C 1.226 177.203 176.094 -0.196 0.000 1.049 129 V CA 1.221 63.417 62.300 -0.173 0.000 1.024 129 V CB -0.123 31.337 31.823 -0.605 0.000 0.648 129 V HN 0.432 nan 8.190 nan 0.000 0.447 130 L N 0.299 121.446 121.223 -0.127 0.000 2.365 130 L HA 0.529 4.869 4.340 0.000 0.000 0.273 130 L C -0.743 176.152 176.870 0.042 0.000 1.000 130 L CA -0.361 54.452 54.840 -0.045 0.000 0.819 130 L CB 1.854 43.883 42.059 -0.050 0.000 1.284 130 L HN 0.137 nan 8.230 nan 0.000 0.418 131 N N 1.326 120.043 118.700 0.029 0.000 2.296 131 N HA 0.245 4.985 4.740 0.000 0.000 0.294 131 N C -0.986 174.596 175.510 0.120 0.000 1.033 131 N CA -0.406 52.596 53.050 -0.081 0.000 0.839 131 N CB 1.349 39.499 38.487 -0.561 0.000 1.395 131 N HN 0.563 nan 8.380 nan 0.000 0.479 132 E N 1.744 122.057 120.200 0.188 0.000 2.210 132 E HA -0.215 4.135 4.350 0.000 0.000 0.201 132 E C 0.476 177.251 176.600 0.293 0.000 1.339 132 E CA 0.553 57.172 56.400 0.364 0.000 0.699 132 E CB -1.396 28.738 29.700 0.723 0.000 1.126 132 E HN 0.664 nan 8.360 nan 0.000 0.355 133 I N -3.435 117.182 120.570 0.077 0.000 3.810 133 I HA 0.203 4.373 4.170 0.000 0.000 0.322 133 I C 0.005 175.850 176.117 -0.454 0.000 1.288 133 I CA 0.055 61.273 61.300 -0.137 0.000 1.143 133 I CB 0.156 38.044 38.000 -0.187 0.000 1.012 133 I HN -0.090 nan 8.210 nan 0.000 0.423 134 F N 1.070 121.022 119.950 0.004 0.000 2.522 134 F HA 0.512 5.039 4.527 0.000 0.000 0.324 134 F C 0.389 176.144 175.800 -0.075 0.000 1.077 134 F CA -0.882 57.073 58.000 -0.074 0.000 0.944 134 F CB 0.929 39.877 39.000 -0.086 0.000 1.175 134 F HN -0.092 nan 8.300 nan 0.000 0.468 135 N N 1.226 120.014 118.700 0.147 0.000 2.493 135 N HA 0.113 4.853 4.740 0.000 0.000 0.275 135 N C 0.947 176.488 175.510 0.053 0.000 1.186 135 N CA -0.280 52.813 53.050 0.072 0.000 0.978 135 N CB 0.877 39.391 38.487 0.045 0.000 1.184 135 N HN 0.526 nan 8.380 nan 0.000 0.487 136 E N 0.522 120.744 120.200 0.038 0.000 2.209 136 E HA -0.187 4.163 4.350 0.000 0.000 0.196 136 E C 0.642 177.152 176.600 -0.150 0.000 0.993 136 E CA 1.110 57.509 56.400 -0.002 0.000 0.819 136 E CB -0.183 29.574 29.700 0.096 0.000 0.745 136 E HN 0.625 nan 8.360 nan 0.000 0.477 137 D N -0.940 119.406 120.400 -0.090 0.000 2.349 137 D HA 0.022 4.662 4.640 0.000 0.000 0.224 137 D C 1.301 177.530 176.300 -0.119 0.000 1.029 137 D CA 0.831 54.758 54.000 -0.123 0.000 0.879 137 D CB -0.006 40.761 40.800 -0.055 0.000 0.906 137 D HN 0.193 nan 8.370 nan 0.000 0.528 138 G N 0.056 108.795 108.800 -0.102 0.000 2.195 138 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 138 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 138 G C 0.430 175.390 174.900 0.099 0.000 0.984 138 G CA 0.376 45.409 45.100 -0.112 0.000 0.633 138 G HN 0.812 nan 8.290 nan 0.000 0.525 139 S N 0.149 115.924 115.700 0.125 0.000 2.632 139 S HA 0.714 5.185 4.470 0.000 0.000 0.267 139 S C 0.516 175.186 174.600 0.117 0.000 1.276 139 S CA -0.768 57.525 58.200 0.154 0.000 0.998 139 S CB 1.558 64.811 63.200 0.088 0.000 0.953 139 S HN 0.645 nan 8.310 nan 0.000 0.547 140 L N 1.786 122.955 121.223 -0.091 0.000 2.410 140 L HA 0.281 4.621 4.340 0.000 0.000 0.273 140 L C 1.238 177.847 176.870 -0.436 0.000 1.152 140 L CA -0.324 54.247 54.840 -0.449 0.000 0.855 140 L CB 0.369 41.912 42.059 -0.860 0.000 1.129 140 L HN 0.726 nan 8.230 nan 0.000 0.463 141 R N 3.679 123.981 120.500 -0.330 0.000 2.449 141 R HA 0.002 4.342 4.340 0.000 0.000 0.296 141 R C 0.011 176.249 176.300 -0.103 0.000 1.047 141 R CA -0.301 55.692 56.100 -0.177 0.000 1.018 141 R CB 0.304 30.502 30.300 -0.170 0.000 0.962 141 R HN 0.590 nan 8.270 nan 0.000 0.428 142 N N 3.211 121.936 118.700 0.043 0.000 3.103 142 N HA -0.028 4.712 4.740 0.000 0.000 0.305 142 N C -0.352 175.209 175.510 0.085 0.000 1.232 142 N CA 0.187 53.372 53.050 0.224 0.000 1.190 142 N CB 0.530 39.129 38.487 0.186 0.000 1.461 142 N HN 0.552 nan 8.380 nan 0.000 0.538 143 S N -1.220 114.524 115.700 0.074 0.000 2.686 143 S HA 0.138 4.608 4.470 0.000 0.000 0.270 143 S C 1.574 176.114 174.600 -0.100 0.000 1.194 143 S CA -0.786 57.405 58.200 -0.014 0.000 0.990 143 S CB 1.325 64.570 63.200 0.075 0.000 1.029 143 S HN 0.092 nan 8.310 nan 0.000 0.560 144 V N 0.502 120.246 119.914 -0.283 0.000 2.332 144 V HA -0.131 3.989 4.120 0.000 0.000 0.248 144 V C 1.872 177.694 176.094 -0.453 0.000 1.055 144 V CA 1.999 64.044 62.300 -0.425 0.000 1.038 144 V CB -1.227 30.215 31.823 -0.634 0.000 0.651 144 V HN 0.792 nan 8.190 nan 0.000 0.450 145 F N -0.534 119.210 119.950 -0.343 0.000 2.095 145 F HA -0.140 4.387 4.527 0.000 0.000 0.298 145 F C 2.333 177.817 175.800 -0.525 0.000 1.104 145 F CA 2.441 60.110 58.000 -0.552 0.000 1.232 145 F CB -1.313 37.106 39.000 -0.968 0.000 0.987 145 F HN 0.306 nan 8.300 nan 0.000 0.475 146 Y N 1.464 121.559 120.300 -0.341 0.000 2.163 146 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 146 Y C 2.266 178.160 175.900 -0.009 0.000 1.136 146 Y CA 1.531 59.610 58.100 -0.035 0.000 1.147 146 Y CB -0.829 37.685 38.460 0.091 0.000 0.987 146 Y HN -0.049 nan 8.280 nan 0.000 0.509 147 N N -0.161 118.450 118.700 -0.148 0.000 2.043 147 N HA -0.175 4.565 4.740 0.000 0.000 0.193 147 N C 2.000 177.396 175.510 -0.190 0.000 1.037 147 N CA 2.021 54.952 53.050 -0.199 0.000 0.851 147 N CB -0.829 37.585 38.487 -0.121 0.000 1.027 147 N HN 0.304 nan 8.380 nan 0.000 0.422 148 V N 1.173 120.987 119.914 -0.166 0.000 2.283 148 V HA -0.060 4.060 4.120 0.000 0.000 0.243 148 V C 2.197 178.242 176.094 -0.082 0.000 1.039 148 V CA 1.230 63.453 62.300 -0.128 0.000 1.016 148 V CB -0.300 31.434 31.823 -0.148 0.000 0.650 148 V HN 0.178 nan 8.190 nan 0.000 0.449 149 I N -0.745 119.794 120.570 -0.050 0.000 2.585 149 I HA 0.367 4.537 4.170 0.000 0.000 0.254 149 I C 1.268 177.408 176.117 0.038 0.000 1.129 149 I CA 0.957 62.275 61.300 0.030 0.000 1.455 149 I CB -0.303 37.770 38.000 0.121 0.000 1.111 149 I HN 0.509 nan 8.210 nan 0.000 0.433 150 G N 1.097 109.897 108.800 -0.000 0.000 2.631 150 G HA2 -0.258 3.702 3.960 0.000 0.000 0.504 150 G HA3 -0.258 3.702 3.960 0.000 0.000 0.504 150 G C 0.348 175.420 174.900 0.287 0.000 1.306 150 G CA 0.051 45.121 45.100 -0.049 0.000 0.897 150 G HN 0.307 nan 8.290 nan 0.000 0.520 151 E N -0.797 119.602 120.200 0.332 0.000 2.333 151 E HA -0.166 4.184 4.350 0.000 0.000 0.200 151 E C 1.709 178.378 176.600 0.114 0.000 1.010 151 E CA 1.479 58.105 56.400 0.375 0.000 0.841 151 E CB -0.071 29.879 29.700 0.416 0.000 0.757 151 E HN 0.456 nan 8.360 nan 0.000 0.508 152 D N -0.834 119.646 120.400 0.134 0.000 2.350 152 D HA -0.173 4.467 4.640 0.000 0.000 0.216 152 D C 1.520 177.853 176.300 0.055 0.000 0.968 152 D CA 0.765 54.800 54.000 0.060 0.000 0.894 152 D CB -0.138 40.709 40.800 0.079 0.000 0.909 152 D HN 0.525 nan 8.370 nan 0.000 0.520 153 Y N -1.473 118.833 120.300 0.010 0.000 2.352 153 Y HA -0.063 4.487 4.550 0.000 0.000 0.292 153 Y C 1.895 177.739 175.900 -0.094 0.000 1.136 153 Y CA 0.540 58.636 58.100 -0.007 0.000 1.227 153 Y CB -0.729 37.767 38.460 0.060 0.000 0.991 153 Y HN -0.135 nan 8.280 nan 0.000 0.545 154 V N 1.749 121.234 119.914 -0.714 0.000 2.295 154 V HA -0.301 3.819 4.120 0.000 0.000 0.246 154 V C 2.825 178.750 176.094 -0.282 0.000 1.049 154 V CA 2.390 64.243 62.300 -0.746 0.000 1.024 154 V CB -0.796 30.268 31.823 -1.266 0.000 0.648 154 V HN 0.498 nan 8.190 nan 0.000 0.447 155 R N 0.003 120.354 120.500 -0.247 0.000 2.073 155 R HA -0.126 4.214 4.340 0.000 0.000 0.234 155 R C 2.330 178.628 176.300 -0.004 0.000 1.134 155 R CA 1.895 57.944 56.100 -0.084 0.000 0.952 155 R CB -0.355 29.908 30.300 -0.062 0.000 0.850 155 R HN 0.457 nan 8.270 nan 0.000 0.433 156 I N 1.100 121.665 120.570 -0.009 0.000 2.151 156 I HA -0.314 3.856 4.170 0.000 0.000 0.243 156 I C 2.664 178.775 176.117 -0.011 0.000 1.080 156 I CA 1.520 62.831 61.300 0.018 0.000 1.339 156 I CB -0.521 37.513 38.000 0.058 0.000 1.039 156 I HN 0.352 nan 8.210 nan 0.000 0.409 157 A N 0.857 123.640 122.820 -0.062 0.000 1.865 157 A HA -0.222 4.098 4.320 0.000 0.000 0.217 157 A C 2.115 179.563 177.584 -0.226 0.000 1.191 157 A CA 1.709 53.637 52.037 -0.181 0.000 0.623 157 A CB -1.113 17.703 19.000 -0.306 0.000 0.826 157 A HN 0.314 nan 8.150 nan 0.000 0.444 158 F N 0.231 120.121 119.950 -0.100 0.000 2.134 158 F HA -0.128 4.400 4.527 0.000 0.000 0.299 158 F C 2.523 178.292 175.800 -0.051 0.000 1.097 158 F CA 1.822 59.779 58.000 -0.072 0.000 1.264 158 F CB -0.462 38.489 39.000 -0.082 0.000 1.001 158 F HN 0.316 nan 8.300 nan 0.000 0.479 159 E N -0.596 119.682 120.200 0.130 0.000 2.077 159 E HA -0.170 4.180 4.350 0.000 0.000 0.193 159 E C 2.138 178.754 176.600 0.026 0.000 0.989 159 E CA 1.788 58.229 56.400 0.068 0.000 0.800 159 E CB -0.363 29.364 29.700 0.046 0.000 0.746 159 E HN 0.345 nan 8.360 nan 0.000 0.452 160 T N 0.996 115.547 114.554 -0.005 0.000 2.674 160 T HA -0.159 4.191 4.350 0.000 0.000 0.265 160 T C 2.041 176.701 174.700 -0.066 0.000 1.039 160 T CA 1.298 63.376 62.100 -0.037 0.000 1.150 160 T CB -0.276 68.560 68.868 -0.053 0.000 0.864 160 T HN 0.252 nan 8.240 nan 0.000 0.427 161 A N 1.918 124.682 122.820 -0.095 0.000 1.883 161 A HA -0.165 4.155 4.320 0.000 0.000 0.217 161 A C 2.250 179.814 177.584 -0.034 0.000 1.186 161 A CA 2.157 54.119 52.037 -0.124 0.000 0.624 161 A CB -0.606 18.299 19.000 -0.158 0.000 0.822 161 A HN 0.329 nan 8.150 nan 0.000 0.444 162 R N 1.070 121.586 120.500 0.028 0.000 2.083 162 R HA -0.143 4.197 4.340 0.000 0.000 0.237 162 R C 2.355 178.669 176.300 0.023 0.000 1.137 162 R CA 2.701 58.831 56.100 0.051 0.000 0.951 162 R CB -0.872 29.470 30.300 0.071 0.000 0.851 162 R HN 0.597 nan 8.270 nan 0.000 0.434 163 S N -1.002 114.702 115.700 0.006 0.000 2.406 163 S HA -0.039 4.431 4.470 0.000 0.000 0.228 163 S C 2.099 176.689 174.600 -0.017 0.000 1.020 163 S CA 0.973 59.172 58.200 -0.002 0.000 0.965 163 S CB -0.502 62.695 63.200 -0.004 0.000 0.798 163 S HN 0.107 nan 8.310 nan 0.000 0.488 164 V N 1.852 121.743 119.914 -0.039 0.000 2.358 164 V HA -0.008 4.112 4.120 0.000 0.000 0.246 164 V C 0.795 176.868 176.094 -0.035 0.000 1.047 164 V CA 1.862 64.127 62.300 -0.059 0.000 1.035 164 V CB -0.527 31.228 31.823 -0.112 0.000 0.658 164 V HN 0.512 nan 8.190 nan 0.000 0.452 165 D N -0.827 119.565 120.400 -0.012 0.000 2.429 165 D HA 0.213 4.853 4.640 0.000 0.000 0.255 165 D C -1.947 174.386 176.300 0.055 0.000 1.257 165 D CA -1.783 52.238 54.000 0.035 0.000 0.890 165 D CB 1.480 42.333 40.800 0.089 0.000 1.267 165 D HN 0.141 nan 8.370 nan 0.000 0.521 166 P HA -0.081 nan 4.420 nan 0.000 0.231 166 P C 0.768 178.096 177.300 0.046 0.000 1.158 166 P CA 0.547 63.672 63.100 0.042 0.000 0.763 166 P CB 0.415 32.132 31.700 0.029 0.000 0.805 167 N N -0.074 118.657 118.700 0.052 0.000 2.424 167 N HA 0.065 4.805 4.740 0.000 0.000 0.178 167 N C 0.467 175.996 175.510 0.031 0.000 1.060 167 N CA 0.027 53.102 53.050 0.043 0.000 0.901 167 N CB -0.092 38.422 38.487 0.045 0.000 0.979 167 N HN -0.032 nan 8.380 nan 0.000 0.451 168 A N 0.334 123.198 122.820 0.074 0.000 2.316 168 A HA 0.383 4.703 4.320 0.000 0.000 0.284 168 A C -0.273 177.345 177.584 0.056 0.000 1.115 168 A CA -0.538 51.538 52.037 0.066 0.000 0.812 168 A CB 0.512 19.683 19.000 0.285 0.000 1.064 168 A HN 0.101 nan 8.150 nan 0.000 0.489 169 K N 1.959 122.335 120.400 -0.039 0.000 2.297 169 K HA 0.288 4.608 4.320 0.000 0.000 0.286 169 K C -0.756 176.033 176.600 0.315 0.000 1.053 169 K CA 0.180 56.518 56.287 0.085 0.000 0.940 169 K CB 0.768 33.298 32.500 0.050 0.000 1.019 169 K HN 0.585 nan 8.250 nan 0.000 0.475 170 L N 4.815 126.231 121.223 0.322 0.000 2.260 170 L HA 0.273 4.613 4.340 0.000 0.000 0.289 170 L C -0.319 176.881 176.870 0.550 0.000 1.057 170 L CA -0.610 54.506 54.840 0.460 0.000 0.811 170 L CB -0.092 42.258 42.059 0.485 0.000 1.184 170 L HN 0.395 nan 8.230 nan 0.000 0.429 171 Y N 3.231 123.759 120.300 0.380 0.000 2.528 171 Y HA 0.531 5.081 4.550 0.000 0.000 0.335 171 Y C 0.014 176.164 175.900 0.417 0.000 1.093 171 Y CA -0.741 57.568 58.100 0.348 0.000 1.134 171 Y CB 2.350 40.960 38.460 0.251 0.000 1.253 171 Y HN 0.389 nan 8.280 nan 0.000 0.478 172 I N 3.029 123.913 120.570 0.524 0.000 2.389 172 I HA 0.397 4.567 4.170 0.000 0.000 0.288 172 I C -1.344 174.993 176.117 0.366 0.000 0.999 172 I CA -0.450 61.123 61.300 0.456 0.000 1.129 172 I CB 0.740 39.028 38.000 0.480 0.000 1.288 172 I HN 0.697 nan 8.210 nan 0.000 0.444 173 N N 5.464 124.334 118.700 0.284 0.000 2.370 173 N HA 0.535 5.275 4.740 0.000 0.000 0.303 173 N C -1.654 173.972 175.510 0.193 0.000 1.103 173 N CA -0.262 52.926 53.050 0.229 0.000 0.848 173 N CB 1.393 39.981 38.487 0.168 0.000 1.235 173 N HN 0.578 nan 8.380 nan 0.000 0.496 174 D N -0.036 120.477 120.400 0.189 0.000 2.683 174 D HA 0.185 4.825 4.640 0.000 0.000 0.246 174 D C -1.408 175.009 176.300 0.195 0.000 1.238 174 D CA -0.312 53.805 54.000 0.194 0.000 0.759 174 D CB 0.785 41.703 40.800 0.196 0.000 1.349 174 D HN 0.431 nan 8.370 nan 0.000 0.426 175 Y N 0.065 120.461 120.300 0.159 0.000 2.568 175 Y HA 0.583 5.133 4.550 0.000 0.000 0.327 175 Y C 0.837 176.834 175.900 0.162 0.000 1.163 175 Y CA -0.839 57.352 58.100 0.151 0.000 1.219 175 Y CB 0.472 39.053 38.460 0.201 0.000 1.308 175 Y HN 0.317 nan 8.280 nan 0.000 0.503 176 N N -0.303 118.524 118.700 0.211 0.000 2.829 176 N HA -0.181 4.559 4.740 0.000 0.000 0.250 176 N C -0.984 174.564 175.510 0.065 0.000 1.090 176 N CA 1.085 54.182 53.050 0.078 0.000 0.781 176 N CB -1.488 37.058 38.487 0.098 0.000 1.124 176 N HN 0.820 nan 8.380 nan 0.000 0.559 177 L N -0.057 121.211 121.223 0.074 0.000 3.029 177 L HA 0.242 4.582 4.340 0.000 0.000 0.231 177 L C 0.485 177.380 176.870 0.041 0.000 1.327 177 L CA -0.216 54.672 54.840 0.081 0.000 1.166 177 L CB 0.278 42.377 42.059 0.068 0.000 1.532 177 L HN -0.069 nan 8.230 nan 0.000 0.473 178 D N -0.148 120.247 120.400 -0.009 0.000 2.369 178 D HA 0.063 4.703 4.640 0.000 0.000 0.211 178 D C 0.644 176.922 176.300 -0.037 0.000 1.077 178 D CA 0.426 54.407 54.000 -0.031 0.000 0.842 178 D CB 0.926 41.695 40.800 -0.052 0.000 0.947 178 D HN 0.373 nan 8.370 nan 0.000 0.509 179 S N -0.321 115.368 115.700 -0.018 0.000 2.566 179 S HA 0.608 5.078 4.470 0.000 0.000 0.273 179 S C -0.494 174.136 174.600 0.051 0.000 1.157 179 S CA -0.963 57.238 58.200 0.003 0.000 0.938 179 S CB 2.082 65.269 63.200 -0.023 0.000 1.087 179 S HN 0.064 nan 8.310 nan 0.000 0.474 180 A N 1.896 124.736 122.820 0.033 0.000 2.540 180 A HA 0.593 4.913 4.320 0.000 0.000 0.239 180 A C 1.558 179.168 177.584 0.045 0.000 1.061 180 A CA 0.596 52.652 52.037 0.031 0.000 0.758 180 A CB -1.092 17.915 19.000 0.012 0.000 0.991 180 A HN 2.667 nan 8.150 nan 0.000 0.502 181 G N 0.285 109.108 108.800 0.040 0.000 2.254 181 G HA2 -0.247 3.713 3.960 0.000 0.000 0.225 181 G HA3 -0.247 3.713 3.960 0.000 0.000 0.225 181 G C 0.220 175.159 174.900 0.066 0.000 1.003 181 G CA 0.331 45.452 45.100 0.035 0.000 0.622 181 G HN 1.434 nan 8.290 nan 0.000 0.507 182 Y N 3.430 123.709 120.300 -0.034 0.000 2.511 182 Y HA 0.353 4.903 4.550 0.000 0.000 0.332 182 Y C 1.996 177.863 175.900 -0.054 0.000 1.177 182 Y CA 0.417 58.496 58.100 -0.035 0.000 1.422 182 Y CB 0.969 39.412 38.460 -0.027 0.000 1.271 182 Y HN 0.421 nan 8.280 nan 0.000 0.550 183 S N 3.526 118.831 115.700 -0.659 0.000 2.380 183 S HA -0.327 4.143 4.470 0.000 0.000 0.229 183 S C 1.915 176.230 174.600 -0.475 0.000 1.043 183 S CA 1.833 59.717 58.200 -0.526 0.000 1.038 183 S CB -0.379 62.509 63.200 -0.520 0.000 0.872 183 S HN 0.812 nan 8.310 nan 0.000 0.456 184 K N 0.716 120.737 120.400 -0.632 0.000 2.097 184 K HA 0.026 4.347 4.320 0.000 0.000 0.205 184 K C 1.971 178.436 176.600 -0.226 0.000 1.050 184 K CA 1.163 57.266 56.287 -0.307 0.000 0.938 184 K CB -0.232 32.231 32.500 -0.062 0.000 0.718 184 K HN 0.342 nan 8.250 nan 0.000 0.442 185 V N 1.977 121.839 119.914 -0.086 0.000 2.358 185 V HA -0.235 3.885 4.120 0.000 0.000 0.246 185 V C 1.808 177.815 176.094 -0.146 0.000 1.047 185 V CA 1.695 63.958 62.300 -0.062 0.000 1.035 185 V CB -0.583 31.263 31.823 0.037 0.000 0.658 185 V HN 0.368 nan 8.190 nan 0.000 0.452 186 N N 1.186 119.788 118.700 -0.163 0.000 2.142 186 N HA -0.105 4.635 4.740 0.000 0.000 0.186 186 N C 1.944 177.316 175.510 -0.231 0.000 1.023 186 N CA 1.683 54.631 53.050 -0.171 0.000 0.852 186 N CB -0.775 37.621 38.487 -0.153 0.000 0.998 186 N HN 0.510 nan 8.380 nan 0.000 0.424 187 G N 0.864 109.487 108.800 -0.296 0.000 2.422 187 G HA2 -0.242 3.719 3.960 0.000 0.000 0.218 187 G HA3 -0.242 3.719 3.960 0.000 0.000 0.218 187 G C 1.604 176.178 174.900 -0.543 0.000 1.146 187 G CA 0.967 45.862 45.100 -0.342 0.000 0.769 187 G HN 0.212 nan 8.290 nan 0.000 0.547 188 M N 0.715 119.900 119.600 -0.691 0.000 2.067 188 M HA 0.017 4.498 4.480 0.000 0.000 0.260 188 M C 2.498 178.642 176.300 -0.261 0.000 1.069 188 M CA 1.349 56.313 55.300 -0.559 0.000 1.117 188 M CB -0.563 31.856 32.600 -0.301 0.000 1.334 188 M HN 0.008 nan 8.290 nan 0.000 0.407 189 V N 0.247 120.034 119.914 -0.212 0.000 2.295 189 V HA -0.262 3.858 4.120 0.000 0.000 0.246 189 V C 2.598 178.572 176.094 -0.200 0.000 1.049 189 V CA 2.097 64.301 62.300 -0.160 0.000 1.024 189 V CB -1.529 30.218 31.823 -0.127 0.000 0.648 189 V HN 0.770 nan 8.190 nan 0.000 0.447 190 S N -0.439 115.111 115.700 -0.249 0.000 2.368 190 S HA -0.260 4.210 4.470 0.000 0.000 0.224 190 S C 1.868 176.202 174.600 -0.444 0.000 1.029 190 S CA 1.773 59.787 58.200 -0.310 0.000 0.988 190 S CB -0.710 62.292 63.200 -0.330 0.000 0.838 190 S HN 0.706 nan 8.310 nan 0.000 0.462 191 H N 0.847 119.614 119.070 -0.504 0.000 2.321 191 H HA 0.080 4.636 4.556 0.000 0.000 0.300 191 H C 2.217 176.878 175.328 -1.112 0.000 1.087 191 H CA 1.715 57.203 56.048 -0.934 0.000 1.319 191 H CB -0.377 28.793 29.762 -0.987 0.000 1.379 191 H HN 0.244 nan 8.280 nan 0.000 0.501 192 V N 0.844 120.488 119.914 -0.450 0.000 2.407 192 V HA -0.241 3.879 4.120 0.000 0.000 0.248 192 V C 2.059 178.073 176.094 -0.133 0.000 1.055 192 V CA 1.709 63.919 62.300 -0.149 0.000 1.049 192 V CB -0.328 31.487 31.823 -0.013 0.000 0.662 192 V HN 0.390 nan 8.190 nan 0.000 0.455 193 K N 0.154 120.444 120.400 -0.183 0.000 2.063 193 K HA -0.246 4.075 4.320 0.000 0.000 0.208 193 K C 2.285 178.811 176.600 -0.123 0.000 1.048 193 K CA 1.813 58.021 56.287 -0.132 0.000 0.928 193 K CB -0.221 32.194 32.500 -0.141 0.000 0.713 193 K HN 0.391 nan 8.250 nan 0.000 0.442 194 K N 0.122 120.394 120.400 -0.215 0.000 2.026 194 K HA -0.167 4.153 4.320 0.000 0.000 0.208 194 K C 1.871 178.477 176.600 0.010 0.000 1.048 194 K CA 1.408 57.600 56.287 -0.158 0.000 0.929 194 K CB -0.046 32.283 32.500 -0.286 0.000 0.713 194 K HN 0.161 nan 8.250 nan 0.000 0.439 195 W N 1.361 122.656 121.300 -0.007 0.000 2.358 195 W HA -0.104 4.556 4.660 0.000 0.000 0.303 195 W C 1.972 178.452 176.519 -0.065 0.000 1.208 195 W CA 0.581 57.907 57.345 -0.031 0.000 1.274 195 W CB -0.990 28.441 29.460 -0.048 0.000 1.138 195 W HN 0.123 nan 8.180 nan 0.000 0.515 196 L N 0.224 121.522 121.223 0.125 0.000 2.046 196 L HA -0.180 4.160 4.340 0.000 0.000 0.208 196 L C 2.623 179.511 176.870 0.029 0.000 1.077 196 L CA 1.559 56.420 54.840 0.035 0.000 0.747 196 L CB -1.258 40.797 42.059 -0.006 0.000 0.896 196 L HN -0.113 nan 8.230 nan 0.000 0.432 197 A N -0.223 122.612 122.820 0.025 0.000 2.070 197 A HA -0.084 4.236 4.320 0.000 0.000 0.220 197 A C 2.335 179.941 177.584 0.036 0.000 1.159 197 A CA 1.552 53.599 52.037 0.017 0.000 0.656 197 A CB -0.490 18.510 19.000 0.000 0.000 0.800 197 A HN 0.417 nan 8.150 nan 0.000 0.453 198 A N -2.180 120.681 122.820 0.069 0.000 2.178 198 A HA 0.423 4.743 4.320 0.000 0.000 0.211 198 A C 1.765 179.382 177.584 0.056 0.000 1.157 198 A CA 1.229 53.312 52.037 0.077 0.000 0.780 198 A CB -0.566 18.513 19.000 0.132 0.000 0.828 198 A HN 1.788 nan 8.150 nan 0.000 0.476 199 G N -0.969 107.856 108.800 0.043 0.000 2.179 199 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 199 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 199 G C 0.109 175.015 174.900 0.011 0.000 0.990 199 G CA -0.025 45.089 45.100 0.023 0.000 0.646 199 G HN 0.406 nan 8.290 nan 0.000 0.517 200 I N 3.078 123.653 120.570 0.009 0.000 2.587 200 I HA 0.174 4.344 4.170 0.000 0.000 0.284 200 I C -1.202 174.849 176.117 -0.111 0.000 1.134 200 I CA -1.520 59.754 61.300 -0.045 0.000 1.410 200 I CB 0.827 38.778 38.000 -0.082 0.000 1.392 200 I HN -0.056 nan 8.210 nan 0.000 0.545 201 P HA 0.103 nan 4.420 nan 0.000 0.244 201 P C -0.359 176.826 177.300 -0.191 0.000 1.723 201 P CA 0.426 63.489 63.100 -0.062 0.000 1.110 201 P CB -0.457 31.272 31.700 0.049 0.000 1.972 202 I N 2.337 122.691 120.570 -0.361 0.000 2.307 202 I HA 0.142 4.312 4.170 0.000 0.000 0.287 202 I C 1.055 177.053 176.117 -0.198 0.000 1.054 202 I CA -0.404 60.605 61.300 -0.485 0.000 1.218 202 I CB 1.125 38.761 38.000 -0.607 0.000 1.398 202 I HN -0.022 nan 8.210 nan 0.000 0.475 203 D N 4.685 125.025 120.400 -0.101 0.000 2.194 203 D HA 0.054 4.694 4.640 0.000 0.000 0.204 203 D C 0.949 177.103 176.300 -0.243 0.000 0.964 203 D CA 0.736 54.675 54.000 -0.101 0.000 0.846 203 D CB 0.649 41.444 40.800 -0.009 0.000 0.962 203 D HN 0.667 nan 8.370 nan 0.000 0.490 204 G N -0.351 108.159 108.800 -0.484 0.000 2.684 204 G HA2 0.584 4.544 3.960 0.000 0.000 0.290 204 G HA3 0.584 4.544 3.960 0.000 0.000 0.290 204 G C -1.468 173.032 174.900 -0.667 0.000 1.425 204 G CA -0.665 43.936 45.100 -0.830 0.000 0.822 204 G HN -0.023 nan 8.290 nan 0.000 0.482 205 I N 0.738 121.099 120.570 -0.348 0.000 2.433 205 I HA 0.524 4.694 4.170 0.000 0.000 0.292 205 I C 0.565 176.825 176.117 0.238 0.000 1.001 205 I CA -0.796 60.513 61.300 0.015 0.000 1.119 205 I CB 2.187 40.216 38.000 0.047 0.000 1.289 205 I HN 0.583 nan 8.210 nan 0.000 0.438 206 G N 3.086 112.143 108.800 0.429 0.000 2.368 206 G HA2 0.410 4.370 3.960 0.000 0.000 0.320 206 G HA3 0.410 4.370 3.960 0.000 0.000 0.320 206 G C -0.850 174.188 174.900 0.230 0.000 1.158 206 G CA -0.280 45.073 45.100 0.421 0.000 0.912 206 G HN 0.472 nan 8.290 nan 0.000 0.456 207 S N 1.711 117.511 115.700 0.167 0.000 2.498 207 S HA 0.209 4.679 4.470 0.000 0.000 0.324 207 S C 1.259 175.890 174.600 0.052 0.000 1.071 207 S CA -0.579 57.686 58.200 0.108 0.000 1.113 207 S CB 1.085 64.338 63.200 0.087 0.000 0.976 207 S HN 0.672 nan 8.310 nan 0.000 0.462 208 Q N 2.321 122.139 119.800 0.031 0.000 2.014 208 Q HA -0.085 4.255 4.340 0.000 0.000 0.207 208 Q C 0.052 175.925 176.000 -0.212 0.000 0.993 208 Q CA 1.521 57.254 55.803 -0.117 0.000 0.850 208 Q CB -0.275 28.443 28.738 -0.034 0.000 0.916 208 Q HN 0.922 nan 8.270 nan 0.000 0.417 209 T N 0.309 114.813 114.554 -0.084 0.000 4.010 209 T HA -0.122 4.228 4.350 0.000 0.000 0.368 209 T C -0.932 173.689 174.700 -0.132 0.000 0.758 209 T CA 0.160 62.214 62.100 -0.077 0.000 2.003 209 T CB -1.696 67.129 68.868 -0.070 0.000 1.806 209 T HN 0.366 nan 8.240 nan 0.000 0.852 210 H N 1.257 120.380 119.070 0.087 0.000 2.741 210 H HA 0.493 5.049 4.556 0.000 0.000 0.282 210 H C 0.756 176.125 175.328 0.069 0.000 1.122 210 H CA -0.236 55.883 56.048 0.119 0.000 1.293 210 H CB 0.421 30.302 29.762 0.198 0.000 1.415 210 H HN 0.447 nan 8.280 nan 0.000 0.472 211 L N 1.494 122.780 121.223 0.106 0.000 2.352 211 L HA 0.521 4.861 4.340 0.000 0.000 0.269 211 L C 1.294 178.176 176.870 0.019 0.000 1.034 211 L CA -1.032 53.828 54.840 0.033 0.000 0.806 211 L CB 1.550 43.587 42.059 -0.038 0.000 1.244 211 L HN 0.488 nan 8.230 nan 0.000 0.447 212 G N -0.128 108.672 108.800 -0.001 0.000 2.522 212 G HA2 0.596 4.556 3.960 0.000 0.000 0.304 212 G HA3 0.596 4.556 3.960 0.000 0.000 0.304 212 G C -0.553 174.335 174.900 -0.019 0.000 1.210 212 G CA -0.487 44.608 45.100 -0.008 0.000 0.960 212 G HN 0.769 nan 8.290 nan 0.000 0.497 213 A N -1.320 121.492 122.820 -0.014 0.000 2.462 213 A HA 0.529 4.849 4.320 0.000 0.000 0.243 213 A C 1.595 179.168 177.584 -0.019 0.000 1.076 213 A CA 1.156 53.184 52.037 -0.014 0.000 0.773 213 A CB -0.231 18.767 19.000 -0.003 0.000 1.010 213 A HN 2.547 nan 8.150 nan 0.000 0.493 214 G N 0.435 109.222 108.800 -0.022 0.000 2.205 214 G HA2 -0.051 3.909 3.960 0.000 0.000 0.261 214 G HA3 -0.051 3.909 3.960 0.000 0.000 0.261 214 G C 1.023 175.905 174.900 -0.029 0.000 0.980 214 G CA 0.989 46.076 45.100 -0.021 0.000 0.632 214 G HN 2.046 nan 8.290 nan 0.000 0.533 215 A N 0.586 123.383 122.820 -0.038 0.000 2.251 215 A HA 0.566 4.886 4.320 0.000 0.000 0.209 215 A C 2.453 180.007 177.584 -0.051 0.000 1.187 215 A CA 1.483 53.495 52.037 -0.043 0.000 0.823 215 A CB -0.558 18.415 19.000 -0.044 0.000 0.846 215 A HN 1.498 nan 8.150 nan 0.000 0.486 216 G N 0.922 109.686 108.800 -0.060 0.000 2.446 216 G HA2 -0.274 3.687 3.960 0.000 0.000 0.217 216 G HA3 -0.274 3.687 3.960 0.000 0.000 0.217 216 G C 1.938 176.812 174.900 -0.043 0.000 1.168 216 G CA 1.615 46.675 45.100 -0.068 0.000 0.771 216 G HN 0.849 nan 8.290 nan 0.000 0.551 217 S N 0.981 116.663 115.700 -0.030 0.000 2.419 217 S HA 0.109 4.579 4.470 0.000 0.000 0.235 217 S C 2.387 176.977 174.600 -0.017 0.000 1.019 217 S CA 1.492 59.680 58.200 -0.020 0.000 0.982 217 S CB -0.314 62.877 63.200 -0.014 0.000 0.789 217 S HN 0.636 nan 8.310 nan 0.000 0.490 218 A N 0.895 123.702 122.820 -0.022 0.000 2.169 218 A HA 0.354 4.674 4.320 0.000 0.000 0.212 218 A C 2.167 179.742 177.584 -0.015 0.000 1.153 218 A CA 0.660 52.686 52.037 -0.018 0.000 0.756 218 A CB -0.595 18.390 19.000 -0.024 0.000 0.813 218 A HN 0.419 nan 8.150 nan 0.000 0.471 219 V N 0.106 120.008 119.914 -0.019 0.000 2.407 219 V HA -0.295 3.826 4.120 0.000 0.000 0.248 219 V C 3.042 179.135 176.094 -0.001 0.000 1.055 219 V CA 1.875 64.167 62.300 -0.012 0.000 1.049 219 V CB -1.253 30.558 31.823 -0.021 0.000 0.662 219 V HN 0.600 nan 8.190 nan 0.000 0.455 220 A N 0.779 123.599 122.820 -0.001 0.000 1.873 220 A HA -0.188 4.132 4.320 0.000 0.000 0.218 220 A C 2.438 180.025 177.584 0.005 0.000 1.193 220 A CA 2.279 54.318 52.037 0.004 0.000 0.629 220 A CB -1.353 17.648 19.000 0.002 0.000 0.826 220 A HN 0.544 nan 8.150 nan 0.000 0.447 221 G N -1.066 107.735 108.800 0.002 0.000 2.422 221 G HA2 0.085 4.045 3.960 0.000 0.000 0.218 221 G HA3 0.085 4.045 3.960 0.000 0.000 0.218 221 G C 1.678 176.581 174.900 0.005 0.000 1.140 221 G CA 1.349 46.451 45.100 0.002 0.000 0.775 221 G HN 0.817 nan 8.290 nan 0.000 0.545 222 A N 0.837 123.662 122.820 0.008 0.000 1.877 222 A HA 0.073 4.393 4.320 0.000 0.000 0.216 222 A C 2.403 179.996 177.584 0.015 0.000 1.186 222 A CA 1.196 53.241 52.037 0.014 0.000 0.620 222 A CB -0.440 18.569 19.000 0.014 0.000 0.822 222 A HN 0.337 nan 8.150 nan 0.000 0.443 223 L N -0.342 120.892 121.223 0.017 0.000 2.083 223 L HA -0.208 4.132 4.340 0.000 0.000 0.209 223 L C 2.298 179.176 176.870 0.013 0.000 1.083 223 L CA 1.281 56.134 54.840 0.022 0.000 0.752 223 L CB -0.753 41.322 42.059 0.027 0.000 0.899 223 L HN 0.390 nan 8.230 nan 0.000 0.433 224 N N 0.355 119.059 118.700 0.007 0.000 2.166 224 N HA -0.145 4.595 4.740 0.000 0.000 0.186 224 N C 1.854 177.361 175.510 -0.005 0.000 1.019 224 N CA 1.565 54.616 53.050 0.000 0.000 0.856 224 N CB -0.201 38.285 38.487 -0.001 0.000 0.993 224 N HN 0.310 nan 8.380 nan 0.000 0.426 225 A N 0.936 123.753 122.820 -0.005 0.000 1.930 225 A HA 0.004 4.325 4.320 0.000 0.000 0.217 225 A C 2.339 179.911 177.584 -0.020 0.000 1.175 225 A CA 0.731 52.760 52.037 -0.014 0.000 0.627 225 A CB -0.596 18.398 19.000 -0.011 0.000 0.815 225 A HN 0.210 nan 8.150 nan 0.000 0.443 226 L N -0.737 120.481 121.223 -0.010 0.000 2.141 226 L HA -0.159 4.181 4.340 0.000 0.000 0.209 226 L C 2.974 179.835 176.870 -0.015 0.000 1.094 226 L CA 0.880 55.714 54.840 -0.011 0.000 0.763 226 L CB -0.549 41.517 42.059 0.012 0.000 0.908 226 L HN 0.429 nan 8.230 nan 0.000 0.437 227 A N -0.727 122.087 122.820 -0.009 0.000 2.070 227 A HA -0.159 4.161 4.320 0.000 0.000 0.220 227 A C 2.411 179.982 177.584 -0.022 0.000 1.159 227 A CA 1.765 53.794 52.037 -0.012 0.000 0.656 227 A CB -0.408 18.588 19.000 -0.006 0.000 0.800 227 A HN 0.368 nan 8.150 nan 0.000 0.453 228 S N -0.488 115.195 115.700 -0.028 0.000 2.522 228 S HA 0.170 4.640 4.470 0.000 0.000 0.227 228 S C 2.018 176.589 174.600 -0.048 0.000 0.986 228 S CA 0.597 58.775 58.200 -0.037 0.000 0.929 228 S CB -0.171 63.005 63.200 -0.040 0.000 0.769 228 S HN 0.766 nan 8.310 nan 0.000 0.529 229 A N 0.989 123.778 122.820 -0.051 0.000 2.019 229 A HA 0.321 4.642 4.320 0.000 0.000 0.219 229 A C 1.793 179.345 177.584 -0.054 0.000 1.164 229 A CA 1.171 53.170 52.037 -0.062 0.000 0.644 229 A CB -0.847 18.119 19.000 -0.058 0.000 0.805 229 A HN 0.972 nan 8.150 nan 0.000 0.449 230 G N -1.002 107.771 108.800 -0.044 0.000 2.130 230 G HA2 -0.175 3.786 3.960 0.000 0.000 0.216 230 G HA3 -0.175 3.786 3.960 0.000 0.000 0.216 230 G C 0.351 175.226 174.900 -0.041 0.000 0.999 230 G CA 0.714 45.791 45.100 -0.038 0.000 0.686 230 G HN 1.400 nan 8.290 nan 0.000 0.515 231 T N -2.234 112.291 114.554 -0.049 0.000 2.849 231 T HA 0.592 4.942 4.350 0.000 0.000 0.284 231 T C 1.425 176.095 174.700 -0.051 0.000 1.004 231 T CA 0.433 62.494 62.100 -0.066 0.000 1.021 231 T CB 1.897 70.703 68.868 -0.102 0.000 1.013 231 T HN 0.332 nan 8.240 nan 0.000 0.527 232 K N 0.950 121.319 120.400 -0.052 0.000 2.063 232 K HA -0.112 4.208 4.320 0.000 0.000 0.208 232 K C 0.803 177.399 176.600 -0.007 0.000 1.048 232 K CA 1.637 57.911 56.287 -0.021 0.000 0.928 232 K CB -0.080 32.415 32.500 -0.009 0.000 0.713 232 K HN 0.922 nan 8.250 nan 0.000 0.442 233 E N -0.847 119.334 120.200 -0.032 0.000 2.460 233 E HA 0.429 4.779 4.350 0.000 0.000 0.277 233 E C -0.636 175.945 176.600 -0.033 0.000 1.010 233 E CA -1.052 55.356 56.400 0.013 0.000 0.838 233 E CB 1.133 30.900 29.700 0.113 0.000 1.448 233 E HN 0.178 nan 8.360 nan 0.000 0.462 234 I N -3.190 117.422 120.570 0.070 0.000 3.102 234 I HA 0.932 5.103 4.170 0.000 0.000 0.310 234 I C -1.552 174.722 176.117 0.260 0.000 1.246 234 I CA -1.166 60.203 61.300 0.116 0.000 0.979 234 I CB 2.263 40.308 38.000 0.075 0.000 1.267 234 I HN 0.800 nan 8.210 nan 0.000 0.451 235 A N 3.187 126.206 122.820 0.333 0.000 2.605 235 A HA 0.717 5.037 4.320 0.000 0.000 0.294 235 A C -1.378 176.335 177.584 0.214 0.000 1.062 235 A CA -0.539 51.672 52.037 0.290 0.000 0.682 235 A CB 1.438 20.672 19.000 0.391 0.000 1.278 235 A HN 0.709 nan 8.150 nan 0.000 0.410 236 I N 2.532 123.190 120.570 0.148 0.000 2.301 236 I HA 0.208 4.378 4.170 0.000 0.000 0.292 236 I C 1.539 177.721 176.117 0.109 0.000 1.046 236 I CA 0.202 61.561 61.300 0.098 0.000 1.282 236 I CB 1.562 39.601 38.000 0.066 0.000 1.409 236 I HN 0.916 nan 8.210 nan 0.000 0.484 237 T N 1.111 115.708 114.554 0.071 0.000 3.040 237 T HA 0.154 4.504 4.350 0.000 0.000 0.252 237 T C 0.739 175.451 174.700 0.019 0.000 1.064 237 T CA 0.277 62.409 62.100 0.053 0.000 1.110 237 T CB 0.092 68.969 68.868 0.015 0.000 0.921 237 T HN 0.574 nan 8.240 nan 0.000 0.480 238 E N 1.074 121.198 120.200 -0.127 0.000 4.139 238 E HA 0.344 4.694 4.350 0.000 0.000 0.227 238 E C -1.301 175.118 176.600 -0.301 0.000 1.187 238 E CA -0.500 55.767 56.400 -0.222 0.000 1.324 238 E CB 0.785 29.959 29.700 -0.877 0.000 1.207 238 E HN 0.200 nan 8.360 nan 0.000 0.422 239 L N 2.930 124.142 121.223 -0.018 0.000 2.462 239 L HA 0.193 4.533 4.340 0.000 0.000 0.272 239 L C -0.722 176.259 176.870 0.186 0.000 1.166 239 L CA 0.557 55.408 54.840 0.020 0.000 0.880 239 L CB 0.140 42.246 42.059 0.080 0.000 1.142 239 L HN 0.220 nan 8.230 nan 0.000 0.473 240 D N 4.212 124.703 120.400 0.151 0.000 2.769 240 D HA 0.443 5.083 4.640 0.000 0.000 0.219 240 D C -1.083 175.279 176.300 0.103 0.000 1.245 240 D CA -0.334 53.827 54.000 0.269 0.000 0.801 240 D CB 0.456 41.536 40.800 0.468 0.000 1.598 240 D HN 0.384 nan 8.370 nan 0.000 0.485 241 I N 0.805 121.396 120.570 0.036 0.000 2.468 241 I HA 0.610 4.780 4.170 0.000 0.000 0.285 241 I C 0.294 176.439 176.117 0.046 0.000 1.039 241 I CA -1.336 59.933 61.300 -0.052 0.000 1.074 241 I CB 1.919 39.743 38.000 -0.293 0.000 1.228 241 I HN 0.676 nan 8.210 nan 0.000 0.436 242 A N 4.299 127.140 122.820 0.035 0.000 2.567 242 A HA 0.414 4.734 4.320 0.000 0.000 0.240 242 A C 1.403 179.011 177.584 0.040 0.000 1.053 242 A CA 1.146 53.203 52.037 0.034 0.000 0.755 242 A CB -0.366 18.638 19.000 0.006 0.000 0.978 242 A HN 1.386 nan 8.150 nan 0.000 0.507 243 G N 1.536 110.368 108.800 0.054 0.000 2.299 243 G HA2 0.091 4.051 3.960 0.000 0.000 0.237 243 G HA3 0.091 4.051 3.960 0.000 0.000 0.237 243 G C 1.196 176.153 174.900 0.096 0.000 1.027 243 G CA 1.138 46.272 45.100 0.056 0.000 0.619 243 G HN 2.673 nan 8.290 nan 0.000 0.513 244 A N -0.876 122.038 122.820 0.157 0.000 2.748 244 A HA 0.125 4.445 4.320 0.000 0.000 0.297 244 A C 1.419 179.158 177.584 0.260 0.000 1.508 244 A CA 1.993 54.217 52.037 0.312 0.000 0.799 244 A CB -2.132 17.033 19.000 0.276 0.000 1.011 244 A HN 2.583 nan 8.150 nan 0.000 0.500 245 S N -0.606 115.195 115.700 0.169 0.000 2.572 245 S HA 0.465 4.935 4.470 0.000 0.000 0.279 245 S C 1.305 176.003 174.600 0.163 0.000 1.341 245 S CA 0.161 58.432 58.200 0.118 0.000 1.043 245 S CB 1.315 64.553 63.200 0.063 0.000 0.887 245 S HN 0.974 nan 8.310 nan 0.000 0.516 246 S N 2.417 118.177 115.700 0.101 0.000 2.368 246 S HA -0.109 4.362 4.470 0.000 0.000 0.225 246 S C 1.995 176.645 174.600 0.084 0.000 1.030 246 S CA 1.660 59.913 58.200 0.088 0.000 0.999 246 S CB -0.903 62.317 63.200 0.033 0.000 0.844 246 S HN 0.888 nan 8.310 nan 0.000 0.459 247 T N 2.406 116.992 114.554 0.053 0.000 2.652 247 T HA -0.135 4.215 4.350 0.000 0.000 0.267 247 T C 1.504 176.218 174.700 0.024 0.000 1.039 247 T CA 1.441 63.559 62.100 0.031 0.000 1.153 247 T CB -0.539 68.339 68.868 0.017 0.000 0.863 247 T HN 0.321 nan 8.240 nan 0.000 0.428 248 D N -0.103 120.307 120.400 0.017 0.000 2.104 248 D HA -0.078 4.563 4.640 0.000 0.000 0.194 248 D C 1.967 178.218 176.300 -0.082 0.000 0.994 248 D CA 1.231 55.202 54.000 -0.048 0.000 0.830 248 D CB -0.289 40.458 40.800 -0.089 0.000 0.959 248 D HN 0.392 nan 8.370 nan 0.000 0.452 249 Y N 0.859 121.153 120.300 -0.011 0.000 2.163 249 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 249 Y C 2.540 178.413 175.900 -0.046 0.000 1.136 249 Y CA 0.574 58.659 58.100 -0.024 0.000 1.147 249 Y CB -0.479 37.966 38.460 -0.025 0.000 0.987 249 Y HN -0.184 nan 8.280 nan 0.000 0.509 250 V N 0.175 120.156 119.914 0.111 0.000 2.407 250 V HA -0.316 3.804 4.120 0.000 0.000 0.248 250 V C 1.739 177.842 176.094 0.015 0.000 1.055 250 V CA 2.098 64.421 62.300 0.038 0.000 1.049 250 V CB -0.723 31.111 31.823 0.019 0.000 0.662 250 V HN 0.483 nan 8.190 nan 0.000 0.455 251 N N -0.108 118.596 118.700 0.007 0.000 2.120 251 N HA -0.153 4.588 4.740 0.000 0.000 0.188 251 N C 1.767 177.270 175.510 -0.012 0.000 1.024 251 N CA 1.387 54.433 53.050 -0.007 0.000 0.852 251 N CB -0.132 38.345 38.487 -0.017 0.000 1.003 251 N HN 0.309 nan 8.380 nan 0.000 0.424 252 V N 0.715 120.612 119.914 -0.027 0.000 2.358 252 V HA -0.156 3.964 4.120 0.000 0.000 0.246 252 V C 2.230 178.323 176.094 -0.003 0.000 1.047 252 V CA 1.186 63.467 62.300 -0.031 0.000 1.035 252 V CB -0.344 31.427 31.823 -0.086 0.000 0.658 252 V HN 0.142 nan 8.190 nan 0.000 0.452 253 V N 0.726 120.639 119.914 -0.003 0.000 2.343 253 V HA -0.232 3.888 4.120 0.000 0.000 0.247 253 V C 2.318 178.445 176.094 0.056 0.000 1.051 253 V CA 2.091 64.376 62.300 -0.024 0.000 1.036 253 V CB -0.841 30.930 31.823 -0.087 0.000 0.654 253 V HN 0.559 nan 8.190 nan 0.000 0.451 254 N N 0.460 119.176 118.700 0.027 0.000 2.244 254 N HA -0.069 4.671 4.740 0.000 0.000 0.183 254 N C 1.893 177.421 175.510 0.029 0.000 1.016 254 N CA 1.487 54.551 53.050 0.023 0.000 0.866 254 N CB -0.483 38.007 38.487 0.004 0.000 0.980 254 N HN 0.483 nan 8.380 nan 0.000 0.430 255 A N 0.251 123.087 122.820 0.026 0.000 1.908 255 A HA -0.187 4.133 4.320 0.000 0.000 0.218 255 A C 2.676 180.286 177.584 0.043 0.000 1.181 255 A CA 1.604 53.655 52.037 0.024 0.000 0.627 255 A CB -1.142 17.867 19.000 0.015 0.000 0.818 255 A HN 0.488 nan 8.150 nan 0.000 0.445 256 c N -1.378 117.270 118.600 0.081 0.000 2.475 256 c HA 0.118 4.688 4.570 0.000 0.000 0.279 256 c C 2.467 176.611 174.090 0.090 0.000 1.322 256 c CA 0.883 57.282 56.329 0.118 0.000 1.734 256 c CB -1.357 41.286 42.510 0.222 0.000 2.005 256 c HN 0.593 nan 8.230 nan 0.000 0.495 257 L N 2.148 123.437 121.223 0.110 0.000 2.042 257 L HA -0.032 4.308 4.340 0.000 0.000 0.210 257 L C 1.636 178.480 176.870 -0.042 0.000 1.076 257 L CA 2.041 56.872 54.840 -0.015 0.000 0.749 257 L CB -0.748 41.305 42.059 -0.010 0.000 0.893 257 L HN 0.368 nan 8.230 nan 0.000 0.432 258 N N -0.359 118.335 118.700 -0.010 0.000 2.370 258 N HA 0.024 4.764 4.740 0.000 0.000 0.198 258 N C -0.186 175.320 175.510 -0.007 0.000 1.156 258 N CA 0.134 53.177 53.050 -0.011 0.000 0.839 258 N CB 0.075 38.559 38.487 -0.004 0.000 0.989 258 N HN 0.411 nan 8.380 nan 0.000 0.468 259 Q N 0.060 119.857 119.800 -0.005 0.000 2.327 259 Q HA 0.591 4.931 4.340 0.000 0.000 0.270 259 Q C 0.350 176.344 176.000 -0.009 0.000 1.022 259 Q CA -0.619 55.183 55.803 -0.001 0.000 0.773 259 Q CB 1.486 30.232 28.738 0.012 0.000 1.251 259 Q HN 0.050 nan 8.270 nan 0.000 0.457 260 A N 4.751 127.565 122.820 -0.010 0.000 1.917 260 A HA -0.203 4.117 4.320 0.000 0.000 0.219 260 A C 1.435 179.016 177.584 -0.005 0.000 1.182 260 A CA 1.814 53.843 52.037 -0.013 0.000 0.633 260 A CB -0.278 18.716 19.000 -0.009 0.000 0.819 260 A HN 0.811 nan 8.150 nan 0.000 0.448 261 K N -1.406 118.998 120.400 0.007 0.000 2.288 261 K HA -0.033 4.287 4.320 0.000 0.000 0.201 261 K C 0.578 177.203 176.600 0.041 0.000 1.048 261 K CA 0.378 56.677 56.287 0.021 0.000 0.956 261 K CB -0.385 32.125 32.500 0.016 0.000 0.746 261 K HN 0.448 nan 8.250 nan 0.000 0.461 262 c N 2.522 121.142 118.600 0.034 0.000 2.610 262 c HA 0.058 4.628 4.570 0.000 0.000 0.382 262 c C 2.039 176.138 174.090 0.016 0.000 1.287 262 c CA -0.750 55.611 56.329 0.053 0.000 1.640 262 c CB -0.932 41.612 42.510 0.057 0.000 2.335 262 c HN 0.338 nan 8.230 nan 0.000 0.577 263 V N 4.927 124.870 119.914 0.049 0.000 2.788 263 V HA 0.443 4.564 4.120 0.000 0.000 0.251 263 V C 1.104 177.055 176.094 -0.239 0.000 1.068 263 V CA 1.287 63.573 62.300 -0.024 0.000 1.090 263 V CB -1.066 30.835 31.823 0.129 0.000 0.710 263 V HN 1.056 nan 8.190 nan 0.000 0.467 264 G N -0.899 107.754 108.800 -0.246 0.000 2.495 264 G HA2 0.647 4.607 3.960 0.000 0.000 0.294 264 G HA3 0.647 4.607 3.960 0.000 0.000 0.294 264 G C -1.853 172.961 174.900 -0.143 0.000 1.397 264 G CA -0.751 44.028 45.100 -0.535 0.000 0.790 264 G HN 0.153 nan 8.290 nan 0.000 0.486 265 I N 0.313 120.835 120.570 -0.079 0.000 2.582 265 I HA 0.493 4.663 4.170 0.000 0.000 0.292 265 I C -0.634 175.614 176.117 0.217 0.000 1.066 265 I CA -0.666 60.674 61.300 0.066 0.000 1.053 265 I CB 2.849 40.805 38.000 -0.073 0.000 1.241 265 I HN 0.357 nan 8.210 nan 0.000 0.421 266 T N 4.975 119.668 114.554 0.231 0.000 2.809 266 T HA 0.399 4.750 4.350 0.000 0.000 0.284 266 T C -0.300 174.512 174.700 0.186 0.000 0.992 266 T CA -0.442 61.794 62.100 0.227 0.000 0.957 266 T CB 1.638 70.628 68.868 0.205 0.000 0.942 266 T HN 0.141 nan 8.240 nan 0.000 0.439 267 V N 3.613 123.623 119.914 0.161 0.000 2.498 267 V HA 0.204 4.324 4.120 0.000 0.000 0.279 267 V C 0.348 176.538 176.094 0.159 0.000 1.048 267 V CA -0.863 61.555 62.300 0.197 0.000 0.967 267 V CB 1.085 33.045 31.823 0.228 0.000 0.988 267 V HN 0.891 nan 8.190 nan 0.000 0.473 268 W N 5.923 127.241 121.300 0.029 0.000 1.371 268 W HA 0.472 5.133 4.660 0.000 0.000 0.482 268 W C 0.626 177.179 176.519 0.056 0.000 0.640 268 W CA 0.772 58.127 57.345 0.017 0.000 2.164 268 W CB 0.096 29.620 29.460 0.107 0.000 1.613 268 W HN 0.909 nan 8.180 nan 0.000 0.212 269 G N 0.249 108.923 108.800 -0.211 0.000 2.362 269 G HA2 -0.111 3.849 3.960 0.000 0.000 0.656 269 G HA3 -0.111 3.849 3.960 0.000 0.000 0.656 269 G C -0.668 174.134 174.900 -0.163 0.000 1.376 269 G CA -0.626 44.356 45.100 -0.196 0.000 0.971 269 G HN 0.071 nan 8.290 nan 0.000 0.636 270 V N 0.478 120.287 119.914 -0.176 0.000 2.599 270 V HA 0.648 4.768 4.120 0.000 0.000 0.237 270 V C 1.640 177.724 176.094 -0.015 0.000 1.081 270 V CA 2.129 64.332 62.300 -0.163 0.000 1.107 270 V CB -0.080 31.580 31.823 -0.273 0.000 0.808 270 V HN 1.934 nan 8.190 nan 0.000 0.486 271 A N -0.351 122.405 122.820 -0.107 0.000 2.350 271 A HA 0.484 4.804 4.320 0.000 0.000 0.324 271 A C 0.535 178.043 177.584 -0.127 0.000 1.118 271 A CA -0.354 51.569 52.037 -0.189 0.000 0.783 271 A CB 0.946 19.504 19.000 -0.738 0.000 1.236 271 A HN 0.269 nan 8.150 nan 0.000 0.457 272 D N 2.090 122.443 120.400 -0.078 0.000 2.157 272 D HA -0.173 4.467 4.640 0.000 0.000 0.191 272 D C -0.642 175.651 176.300 -0.011 0.000 1.004 272 D CA 2.483 56.473 54.000 -0.017 0.000 0.854 272 D CB -1.158 39.635 40.800 -0.012 0.000 0.936 272 D HN 0.497 nan 8.370 nan 0.000 0.446 273 P HA -0.113 nan 4.420 nan 0.000 0.219 273 P C 0.468 177.810 177.300 0.070 0.000 1.146 273 P CA 1.291 64.401 63.100 0.018 0.000 0.808 273 P CB 0.077 31.796 31.700 0.031 0.000 0.779 274 D N -0.732 119.701 120.400 0.055 0.000 2.349 274 D HA 0.030 4.671 4.640 0.000 0.000 0.214 274 D C 0.695 177.063 176.300 0.113 0.000 1.063 274 D CA 0.277 54.336 54.000 0.098 0.000 0.847 274 D CB 0.150 40.991 40.800 0.069 0.000 0.933 274 D HN 0.125 nan 8.370 nan 0.000 0.513 275 S N 1.184 116.960 115.700 0.127 0.000 2.548 275 S HA 0.048 4.518 4.470 0.000 0.000 0.277 275 S C 1.273 176.045 174.600 0.287 0.000 1.315 275 S CA -0.853 57.484 58.200 0.229 0.000 1.050 275 S CB 0.570 63.888 63.200 0.196 0.000 0.918 275 S HN 0.355 nan 8.310 nan 0.000 0.497 276 W N 5.593 126.978 121.300 0.142 0.000 2.721 276 W HA 0.150 4.810 4.660 0.000 0.000 0.245 276 W C 0.321 176.895 176.519 0.091 0.000 1.276 276 W CA -0.049 57.377 57.345 0.135 0.000 1.342 276 W CB -0.715 28.870 29.460 0.209 0.000 1.135 276 W HN 0.688 nan 8.180 nan 0.000 0.654 277 R N 1.161 121.486 120.500 -0.292 0.000 2.698 277 R HA 0.047 4.388 4.340 0.000 0.000 0.422 277 R C 1.922 178.157 176.300 -0.108 0.000 1.073 277 R CA 0.549 56.418 56.100 -0.385 0.000 1.054 277 R CB 0.274 30.271 30.300 -0.505 0.000 1.373 277 R HN 0.076 nan 8.270 nan 0.000 0.593 278 S N -0.234 115.450 115.700 -0.027 0.000 2.402 278 S HA -0.244 4.226 4.470 0.000 0.000 0.233 278 S C 1.977 176.574 174.600 -0.005 0.000 1.030 278 S CA 1.847 60.055 58.200 0.013 0.000 1.003 278 S CB -0.223 62.997 63.200 0.034 0.000 0.813 278 S HN 0.399 nan 8.310 nan 0.000 0.477 279 S N 2.078 117.760 115.700 -0.030 0.000 2.469 279 S HA -0.054 4.417 4.470 0.000 0.000 0.238 279 S C 1.714 176.302 174.600 -0.021 0.000 0.998 279 S CA 0.902 59.087 58.200 -0.025 0.000 0.957 279 S CB -0.822 62.356 63.200 -0.038 0.000 0.764 279 S HN 0.795 nan 8.310 nan 0.000 0.514 280 S N 0.190 115.874 115.700 -0.026 0.000 2.557 280 S HA 0.320 4.790 4.470 0.000 0.000 0.223 280 S C 0.471 175.085 174.600 0.022 0.000 0.969 280 S CA 0.018 58.212 58.200 -0.010 0.000 0.927 280 S CB -0.429 62.755 63.200 -0.027 0.000 0.806 280 S HN 0.390 nan 8.310 nan 0.000 0.489 281 S N 3.160 118.877 115.700 0.028 0.000 3.378 281 S HA -0.067 4.403 4.470 0.000 0.000 0.365 281 S C -1.536 173.117 174.600 0.089 0.000 0.951 281 S CA 0.820 59.049 58.200 0.048 0.000 1.274 281 S CB -1.044 62.176 63.200 0.034 0.000 0.915 281 S HN 0.663 nan 8.310 nan 0.000 0.513 282 P HA 0.181 nan 4.420 nan 0.000 0.249 282 P C 0.256 177.733 177.300 0.295 0.000 1.229 282 P CA 0.211 63.425 63.100 0.191 0.000 0.788 282 P CB 0.221 32.028 31.700 0.178 0.000 1.072 283 L N -1.010 120.348 121.223 0.226 0.000 2.347 283 L HA 0.369 4.709 4.340 0.000 0.000 0.268 283 L C 2.007 178.941 176.870 0.107 0.000 1.019 283 L CA -1.152 53.821 54.840 0.223 0.000 0.806 283 L CB 0.762 42.929 42.059 0.180 0.000 1.339 283 L HN -0.275 nan 8.230 nan 0.000 0.463 284 L N -0.250 121.026 121.223 0.089 0.000 2.418 284 L HA 0.116 4.456 4.340 0.000 0.000 0.218 284 L C -0.402 176.396 176.870 -0.120 0.000 1.125 284 L CA 0.708 55.528 54.840 -0.032 0.000 0.835 284 L CB 0.015 42.137 42.059 0.105 0.000 0.953 284 L HN 0.266 nan 8.230 nan 0.000 0.454 285 F N -0.214 119.713 119.950 -0.038 0.000 2.532 285 F HA 0.268 4.795 4.527 0.000 0.000 0.321 285 F C 0.334 176.048 175.800 -0.143 0.000 1.089 285 F CA -1.814 56.126 58.000 -0.100 0.000 0.926 285 F CB 1.174 40.106 39.000 -0.114 0.000 1.168 285 F HN -0.089 nan 8.300 nan 0.000 0.459 286 D N 0.408 120.809 120.400 0.002 0.000 2.478 286 D HA 0.246 4.886 4.640 0.000 0.000 0.274 286 D C 1.508 177.718 176.300 -0.151 0.000 1.234 286 D CA -0.414 53.553 54.000 -0.055 0.000 1.069 286 D CB -0.073 40.708 40.800 -0.032 0.000 1.113 286 D HN 0.592 nan 8.370 nan 0.000 0.571 287 G N -1.230 107.513 108.800 -0.095 0.000 2.527 287 G HA2 -0.234 3.727 3.960 0.000 0.000 0.219 287 G HA3 -0.234 3.727 3.960 0.000 0.000 0.219 287 G C 0.873 175.775 174.900 0.004 0.000 1.117 287 G CA 0.254 45.303 45.100 -0.085 0.000 0.759 287 G HN 0.457 nan 8.290 nan 0.000 0.556 288 N N -0.346 118.379 118.700 0.041 0.000 2.235 288 N HA 0.083 4.823 4.740 0.000 0.000 0.209 288 N C -0.367 175.322 175.510 0.297 0.000 1.122 288 N CA -0.392 52.764 53.050 0.176 0.000 0.845 288 N CB 0.266 38.815 38.487 0.104 0.000 1.004 288 N HN 0.326 nan 8.380 nan 0.000 0.499 289 Y N -0.647 119.699 120.300 0.076 0.000 3.929 289 Y HA -0.267 4.283 4.550 0.000 0.000 0.225 289 Y C -0.169 175.867 175.900 0.228 0.000 1.200 289 Y CA 0.141 58.303 58.100 0.104 0.000 1.791 289 Y CB -2.451 36.008 38.460 -0.002 0.000 1.561 289 Y HN 0.113 nan 8.280 nan 0.000 0.657 290 N N 0.525 119.378 118.700 0.254 0.000 2.417 290 N HA 0.412 5.152 4.740 0.000 0.000 0.300 290 N C -2.665 172.818 175.510 -0.045 0.000 1.102 290 N CA -2.019 51.132 53.050 0.167 0.000 0.886 290 N CB 1.457 39.977 38.487 0.055 0.000 1.203 290 N HN -0.189 nan 8.380 nan 0.000 0.496 291 P HA 0.075 nan 4.420 nan 0.000 0.266 291 P C -0.236 176.815 177.300 -0.415 0.000 1.195 291 P CA 0.321 62.888 63.100 -0.889 0.000 0.768 291 P CB 0.840 32.088 31.700 -0.753 0.000 0.838 292 K N 1.640 121.813 120.400 -0.378 0.000 2.177 292 K HA 0.544 4.864 4.320 0.000 0.000 0.238 292 K C 1.455 177.982 176.600 -0.122 0.000 1.015 292 K CA -0.657 55.523 56.287 -0.179 0.000 0.922 292 K CB 0.512 32.931 32.500 -0.135 0.000 1.127 292 K HN 0.248 nan 8.250 nan 0.000 0.469 293 A N 0.936 123.713 122.820 -0.071 0.000 1.908 293 A HA -0.225 4.095 4.320 0.000 0.000 0.218 293 A C 2.189 179.742 177.584 -0.053 0.000 1.181 293 A CA 2.383 54.393 52.037 -0.045 0.000 0.627 293 A CB -1.133 17.853 19.000 -0.023 0.000 0.818 293 A HN 0.780 nan 8.150 nan 0.000 0.445 294 A N -1.586 121.193 122.820 -0.068 0.000 1.948 294 A HA -0.183 4.137 4.320 0.000 0.000 0.220 294 A C 2.136 179.606 177.584 -0.190 0.000 1.177 294 A CA 1.832 53.806 52.037 -0.105 0.000 0.636 294 A CB -0.843 18.067 19.000 -0.151 0.000 0.815 294 A HN 0.778 nan 8.150 nan 0.000 0.449 295 Y N 1.412 121.524 120.300 -0.313 0.000 2.145 295 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 295 Y C 2.256 178.025 175.900 -0.219 0.000 1.145 295 Y CA 2.203 60.108 58.100 -0.325 0.000 1.148 295 Y CB -0.193 37.977 38.460 -0.484 0.000 0.981 295 Y HN 0.351 nan 8.280 nan 0.000 0.507 296 N N 0.389 119.083 118.700 -0.009 0.000 2.142 296 N HA -0.147 4.594 4.740 0.000 0.000 0.186 296 N C 2.015 177.469 175.510 -0.093 0.000 1.023 296 N CA 1.316 54.352 53.050 -0.023 0.000 0.852 296 N CB -0.784 37.709 38.487 0.010 0.000 0.998 296 N HN 0.500 nan 8.380 nan 0.000 0.424 297 A N 1.688 124.456 122.820 -0.086 0.000 1.883 297 A HA -0.108 4.213 4.320 0.000 0.000 0.217 297 A C 2.353 179.878 177.584 -0.098 0.000 1.186 297 A CA 1.021 53.018 52.037 -0.067 0.000 0.624 297 A CB -0.764 18.214 19.000 -0.037 0.000 0.822 297 A HN 0.201 nan 8.150 nan 0.000 0.444 298 I N -0.327 120.142 120.570 -0.168 0.000 2.163 298 I HA -0.320 3.850 4.170 0.000 0.000 0.243 298 I C 2.994 178.988 176.117 -0.206 0.000 1.085 298 I CA 1.184 62.362 61.300 -0.203 0.000 1.347 298 I CB -0.379 37.427 38.000 -0.324 0.000 1.044 298 I HN 0.379 nan 8.210 nan 0.000 0.408 299 A N 0.783 123.438 122.820 -0.275 0.000 1.940 299 A HA -0.246 4.075 4.320 0.000 0.000 0.219 299 A C 1.944 179.484 177.584 -0.075 0.000 1.176 299 A CA 2.264 54.189 52.037 -0.188 0.000 0.631 299 A CB -1.027 17.861 19.000 -0.186 0.000 0.814 299 A HN 0.550 nan 8.150 nan 0.000 0.446 300 N N -0.374 118.288 118.700 -0.063 0.000 2.457 300 N HA 0.143 4.883 4.740 0.000 0.000 0.180 300 N C 1.496 176.999 175.510 -0.010 0.000 1.050 300 N CA 0.610 53.645 53.050 -0.024 0.000 0.906 300 N CB -0.079 38.395 38.487 -0.021 0.000 0.968 300 N HN 0.493 nan 8.380 nan 0.000 0.445 301 A N 0.268 123.073 122.820 -0.025 0.000 2.178 301 A HA 0.190 4.511 4.320 0.000 0.000 0.211 301 A C 0.788 178.373 177.584 0.002 0.000 1.157 301 A CA 0.315 52.344 52.037 -0.014 0.000 0.780 301 A CB 0.100 19.082 19.000 -0.029 0.000 0.828 301 A HN 0.084 nan 8.150 nan 0.000 0.476 302 L N 0.000 121.240 121.223 0.029 0.000 2.949 302 L HA 0.000 4.340 4.340 0.000 0.000 0.249 302 L CA 0.000 54.923 54.840 0.139 0.000 0.813 302 L CB 0.000 42.142 42.059 0.139 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502