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 3e38_1_A DATA FIRST_RESID 22 DATA SEQUENCE AQRRNEIQVP DLDGYTTLKC DFHXHSVFSD GLVWPTVRVD EAYRDGLDAI DATA SEQUENCE SLTEHIEYRP HKQDVVSDHN RSFDLCREQA EKLGILLIKG SEITRAXAPG DATA SEQUENCE HFNAIFLSDS NPLEQKDYKD AFREAKKQGA FXFWNHPGWD SQQPDTTKWW DATA SEQUENCE PEHTALYQEG CXHGIEVANG HLYXPEAIQW CLDKNLTXIG TSDIHQPIQT DATA SEQUENCE DYDFEKGEHR TXTFVFAKER SLQGIREALD NRRTAAYFHE LLIGREDLLR DATA SEQUENCE PFFEKCVKIE EVSRNEQGVT LSITNVTDLV LKLKKTAHDT LLVYFRDXTL DATA SEQUENCE KPHTRYTVRI GFKQGIKGGD VNFEVTNFIV APDKGLKYTI SL 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.606 177.584 0.036 0.000 1.274 22 A CA 0.000 52.046 52.037 0.015 0.000 0.836 22 A CB 0.000 19.009 19.000 0.015 0.000 0.831 23 Q N 1.368 121.200 119.800 0.053 0.000 2.340 23 Q HA 0.773 5.114 4.340 0.001 0.000 0.259 23 Q C -0.257 175.872 176.000 0.215 0.000 0.964 23 Q CA -0.274 55.616 55.803 0.146 0.000 0.900 23 Q CB 1.190 29.966 28.738 0.063 0.000 1.228 23 Q HN 1.061 nan 8.270 nan 0.000 0.449 24 R N 1.443 122.067 120.500 0.208 0.000 2.476 24 R HA 0.616 4.957 4.340 0.001 0.000 0.305 24 R C -0.957 175.292 176.300 -0.084 0.000 0.965 24 R CA -0.588 55.552 56.100 0.068 0.000 0.867 24 R CB 1.457 31.763 30.300 0.011 0.000 1.176 24 R HN 0.746 nan 8.270 nan 0.000 0.447 25 R N 3.094 123.464 120.500 -0.217 0.000 2.393 25 R HA 0.347 4.687 4.340 0.001 0.000 0.310 25 R C -1.064 175.099 176.300 -0.229 0.000 0.968 25 R CA -0.629 55.215 56.100 -0.427 0.000 0.867 25 R CB 1.024 30.932 30.300 -0.653 0.000 1.124 25 R HN 0.606 nan 8.270 nan 0.000 0.450 26 N N 3.958 122.536 118.700 -0.203 0.000 2.609 26 N HA 0.094 4.834 4.740 0.001 0.000 0.234 26 N C -1.061 174.393 175.510 -0.094 0.000 1.001 26 N CA -0.426 52.553 53.050 -0.117 0.000 0.926 26 N CB 1.437 39.869 38.487 -0.091 0.000 1.130 26 N HN 0.500 nan 8.380 nan 0.000 0.510 27 E N 1.441 121.592 120.200 -0.081 0.000 2.414 27 E HA 0.123 4.473 4.350 0.001 0.000 0.263 27 E C 0.468 177.061 176.600 -0.011 0.000 1.000 27 E CA 0.088 56.455 56.400 -0.055 0.000 0.914 27 E CB 1.493 31.164 29.700 -0.049 0.000 0.948 27 E HN 0.437 nan 8.360 nan 0.000 0.444 28 I N 3.245 123.816 120.570 0.002 0.000 2.322 28 I HA 0.003 4.173 4.170 0.001 0.000 0.292 28 I C 0.687 176.808 176.117 0.006 0.000 1.060 28 I CA -0.018 61.303 61.300 0.035 0.000 1.309 28 I CB 0.308 38.345 38.000 0.062 0.000 1.415 28 I HN 0.092 nan 8.210 nan 0.000 0.492 29 Q N 7.108 126.933 119.800 0.043 0.000 2.490 29 Q HA 0.373 4.713 4.340 0.001 0.000 0.226 29 Q C -0.642 175.362 176.000 0.006 0.000 1.132 29 Q CA -0.397 55.433 55.803 0.045 0.000 0.928 29 Q CB 1.001 29.820 28.738 0.136 0.000 1.299 29 Q HN 0.621 nan 8.270 nan 0.000 0.528 30 V N -0.548 119.329 119.914 -0.062 0.000 3.040 30 V HA 0.741 4.861 4.120 0.001 0.000 0.312 30 V C -2.750 173.286 176.094 -0.097 0.000 1.115 30 V CA -2.681 59.560 62.300 -0.098 0.000 0.998 30 V CB 1.587 33.304 31.823 -0.176 0.000 1.042 30 V HN 0.376 nan 8.190 nan 0.000 0.433 31 P HA 0.461 nan 4.420 nan 0.000 0.276 31 P C -1.312 176.003 177.300 0.025 0.000 1.261 31 P CA -0.173 62.844 63.100 -0.139 0.000 0.800 31 P CB 0.466 31.981 31.700 -0.307 0.000 1.066 32 D N 0.216 120.637 120.400 0.035 0.000 2.193 32 D HA 0.315 4.955 4.640 0.001 0.000 0.244 32 D C 0.241 176.600 176.300 0.098 0.000 1.064 32 D CA -0.290 53.786 54.000 0.127 0.000 0.845 32 D CB 1.096 41.952 40.800 0.094 0.000 1.148 32 D HN 0.192 nan 8.370 nan 0.000 0.464 33 L N 1.474 122.790 121.223 0.156 0.000 2.464 33 L HA 0.098 4.439 4.340 0.001 0.000 0.264 33 L C 0.684 177.634 176.870 0.135 0.000 1.199 33 L CA -0.502 54.402 54.840 0.107 0.000 0.818 33 L CB 0.463 42.554 42.059 0.054 0.000 1.102 33 L HN 0.175 nan 8.230 nan 0.000 0.473 34 D N 1.875 122.330 120.400 0.093 0.000 2.487 34 D HA 0.132 4.772 4.640 0.001 0.000 0.243 34 D C 1.064 177.382 176.300 0.031 0.000 1.154 34 D CA 1.297 55.328 54.000 0.052 0.000 0.876 34 D CB 1.056 41.876 40.800 0.034 0.000 1.161 34 D HN 0.826 nan 8.370 nan 0.000 0.478 35 G N 1.703 110.457 108.800 -0.077 0.000 2.199 35 G HA2 -0.276 3.684 3.960 0.001 0.000 0.254 35 G HA3 -0.276 3.684 3.960 0.001 0.000 0.254 35 G C -0.189 174.379 174.900 -0.553 0.000 0.982 35 G CA 0.186 45.099 45.100 -0.313 0.000 0.632 35 G HN 0.484 nan 8.290 nan 0.000 0.529 36 Y N -0.592 119.748 120.300 0.067 0.000 2.576 36 Y HA 0.721 5.271 4.550 0.001 0.000 0.346 36 Y C 0.357 176.331 175.900 0.123 0.000 1.018 36 Y CA -0.366 57.799 58.100 0.109 0.000 1.050 36 Y CB 2.091 40.651 38.460 0.166 0.000 1.280 36 Y HN 0.083 nan 8.280 nan 0.000 0.474 37 T N 1.162 115.898 114.554 0.303 0.000 2.779 37 T HA 0.356 4.706 4.350 0.001 0.000 0.280 37 T C -0.636 174.195 174.700 0.219 0.000 0.987 37 T CA -0.493 61.728 62.100 0.202 0.000 0.966 37 T CB 0.150 69.088 68.868 0.117 0.000 0.933 37 T HN 0.632 nan 8.240 nan 0.000 0.442 38 T N 6.887 121.558 114.554 0.194 0.000 2.752 38 T HA 0.372 4.723 4.350 0.001 0.000 0.295 38 T C -0.032 174.644 174.700 -0.041 0.000 0.923 38 T CA -0.232 61.921 62.100 0.088 0.000 1.112 38 T CB -0.191 68.740 68.868 0.105 0.000 0.884 38 T HN 0.425 nan 8.240 nan 0.000 0.525 39 L N 3.719 124.893 121.223 -0.082 0.000 2.317 39 L HA 0.533 4.874 4.340 0.001 0.000 0.281 39 L C 0.014 176.852 176.870 -0.053 0.000 1.024 39 L CA -1.167 53.644 54.840 -0.048 0.000 0.810 39 L CB 1.389 43.446 42.059 -0.004 0.000 1.240 39 L HN 0.435 nan 8.230 nan 0.000 0.427 40 K N 2.256 122.648 120.400 -0.013 0.000 2.293 40 K HA 0.532 4.852 4.320 0.001 0.000 0.267 40 K C -1.208 175.361 176.600 -0.052 0.000 1.010 40 K CA -0.205 56.117 56.287 0.059 0.000 0.875 40 K CB 1.316 33.888 32.500 0.121 0.000 1.106 40 K HN 0.432 nan 8.250 nan 0.000 0.450 41 C N 1.134 120.337 119.300 -0.161 0.000 2.634 41 C HA 0.554 5.015 4.460 0.001 0.000 0.313 41 C C -0.879 173.762 174.990 -0.583 0.000 1.198 41 C CA -0.840 57.901 59.018 -0.461 0.000 1.605 41 C CB 1.497 28.758 27.740 -0.798 0.000 2.196 41 C HN 0.775 nan 8.230 nan 0.000 0.486 42 D N 0.207 120.246 120.400 -0.600 0.000 2.473 42 D HA 0.466 5.106 4.640 0.001 0.000 0.253 42 D C -0.555 175.552 176.300 -0.323 0.000 1.233 42 D CA -0.458 53.329 54.000 -0.356 0.000 0.908 42 D CB 0.469 41.187 40.800 -0.136 0.000 1.170 42 D HN 0.378 nan 8.370 nan 0.000 0.558 43 F N 1.955 121.954 119.950 0.082 0.000 2.645 43 F HA 0.305 4.833 4.527 0.001 0.000 0.300 43 F C 0.865 176.819 175.800 0.258 0.000 1.115 43 F CA -0.193 57.891 58.000 0.140 0.000 1.355 43 F CB -0.226 38.869 39.000 0.158 0.000 1.026 43 F HN 0.431 nan 8.300 nan 0.000 0.536 47 S N -0.626 115.185 115.700 0.186 0.000 2.851 47 S HA 0.365 4.835 4.470 0.001 0.000 0.313 47 S C 1.132 175.874 174.600 0.237 0.000 1.163 47 S CA -0.072 58.239 58.200 0.185 0.000 0.850 47 S CB 0.963 64.249 63.200 0.143 0.000 1.245 47 S HN 0.521 nan 8.310 nan 0.000 0.558 48 V N -1.577 118.461 119.914 0.206 0.000 3.026 48 V HA 0.124 4.244 4.120 0.001 0.000 0.265 48 V C 1.454 177.593 176.094 0.074 0.000 1.121 48 V CA 1.302 63.694 62.300 0.153 0.000 1.142 48 V CB -1.579 30.249 31.823 0.009 0.000 0.730 48 V HN 0.683 nan 8.190 nan 0.000 0.503 49 F N 0.361 120.359 119.950 0.080 0.000 2.780 49 F HA 0.290 4.817 4.527 0.001 0.000 0.299 49 F C 1.894 177.735 175.800 0.069 0.000 1.146 49 F CA 1.030 59.050 58.000 0.033 0.000 1.428 49 F CB 0.195 39.159 39.000 -0.059 0.000 1.115 49 F HN 0.319 nan 8.300 nan 0.000 0.583 50 S N -0.643 115.191 115.700 0.223 0.000 4.228 50 S HA 0.108 4.578 4.470 0.001 0.000 0.207 50 S C 0.258 174.873 174.600 0.025 0.000 1.152 50 S CA 0.101 58.406 58.200 0.175 0.000 1.645 50 S CB -0.132 63.294 63.200 0.376 0.000 1.307 50 S HN 0.215 nan 8.310 nan 0.000 0.761 51 D N 0.888 121.360 120.400 0.120 0.000 2.424 51 D HA 0.282 4.923 4.640 0.001 0.000 0.220 51 D C 0.736 177.215 176.300 0.298 0.000 1.150 51 D CA -0.117 53.912 54.000 0.048 0.000 0.831 51 D CB -0.401 40.470 40.800 0.118 0.000 0.981 51 D HN 0.426 nan 8.370 nan 0.000 0.500 52 G N -0.018 108.954 108.800 0.288 0.000 2.621 52 G HA2 0.434 4.394 3.960 0.001 0.000 0.271 52 G HA3 0.434 4.394 3.960 0.001 0.000 0.271 52 G C 0.375 175.456 174.900 0.303 0.000 1.236 52 G CA -0.620 44.651 45.100 0.285 0.000 0.958 52 G HN 0.240 nan 8.290 nan 0.000 0.512 53 L N -0.431 120.935 121.223 0.238 0.000 3.135 53 L HA 0.256 4.596 4.340 0.001 0.000 0.279 53 L C 0.060 177.021 176.870 0.153 0.000 1.200 53 L CA -0.157 54.792 54.840 0.183 0.000 1.016 53 L CB 0.663 42.824 42.059 0.170 0.000 1.391 53 L HN 0.391 nan 8.230 nan 0.000 0.588 54 V N -4.744 115.276 119.914 0.178 0.000 2.914 54 V HA 0.463 4.583 4.120 0.001 0.000 0.314 54 V C -0.525 175.723 176.094 0.258 0.000 1.084 54 V CA -0.926 61.494 62.300 0.200 0.000 0.963 54 V CB 2.182 34.110 31.823 0.176 0.000 1.025 54 V HN 0.239 nan 8.190 nan 0.000 0.432 55 W N 3.836 125.191 121.300 0.091 0.000 2.193 55 W HA 0.257 4.918 4.660 0.001 0.000 0.338 55 W C -1.921 174.676 176.519 0.130 0.000 1.310 55 W CA -1.095 56.326 57.345 0.126 0.000 1.243 55 W CB 1.774 31.288 29.460 0.090 0.000 1.165 55 W HN 0.573 nan 8.180 nan 0.000 0.566 56 P HA -0.213 nan 4.420 nan 0.000 0.218 56 P C 1.671 178.903 177.300 -0.113 0.000 1.148 56 P CA 3.075 66.027 63.100 -0.246 0.000 0.822 56 P CB -0.089 31.337 31.700 -0.457 0.000 0.784 57 T N -3.390 111.138 114.554 -0.045 0.000 2.881 57 T HA -0.093 4.257 4.350 0.001 0.000 0.270 57 T C 1.782 176.533 174.700 0.084 0.000 1.068 57 T CA 0.916 63.051 62.100 0.059 0.000 1.131 57 T CB -1.514 67.458 68.868 0.174 0.000 0.871 57 T HN -0.094 nan 8.240 nan 0.000 0.479 58 V N 1.698 121.691 119.914 0.131 0.000 2.407 58 V HA -0.133 3.987 4.120 0.001 0.000 0.248 58 V C 2.960 179.103 176.094 0.082 0.000 1.055 58 V CA 1.452 63.823 62.300 0.118 0.000 1.049 58 V CB -0.626 31.288 31.823 0.151 0.000 0.662 58 V HN 0.384 nan 8.190 nan 0.000 0.455 59 R N -0.113 120.423 120.500 0.060 0.000 2.152 59 R HA -0.047 4.293 4.340 0.001 0.000 0.232 59 R C 2.092 178.413 176.300 0.035 0.000 1.117 59 R CA 0.928 57.056 56.100 0.046 0.000 0.981 59 R CB -0.940 29.374 30.300 0.022 0.000 0.870 59 R HN 0.482 nan 8.270 nan 0.000 0.451 60 V N 1.194 121.121 119.914 0.023 0.000 2.346 60 V HA -0.158 3.962 4.120 0.001 0.000 0.244 60 V C 1.683 177.812 176.094 0.058 0.000 1.037 60 V CA 1.635 63.947 62.300 0.019 0.000 1.029 60 V CB -0.360 31.450 31.823 -0.020 0.000 0.663 60 V HN 0.130 nan 8.190 nan 0.000 0.454 61 D N 0.425 120.859 120.400 0.058 0.000 2.106 61 D HA -0.204 4.437 4.640 0.001 0.000 0.191 61 D C 2.175 178.545 176.300 0.116 0.000 0.997 61 D CA 1.629 55.680 54.000 0.086 0.000 0.834 61 D CB -0.259 40.583 40.800 0.070 0.000 0.956 61 D HN 0.535 nan 8.370 nan 0.000 0.448 62 E N 0.527 120.777 120.200 0.082 0.000 2.097 62 E HA -0.181 4.170 4.350 0.001 0.000 0.196 62 E C 2.092 178.725 176.600 0.054 0.000 1.000 62 E CA 1.176 57.613 56.400 0.062 0.000 0.804 62 E CB -0.101 29.645 29.700 0.077 0.000 0.740 62 E HN 0.231 nan 8.360 nan 0.000 0.454 63 A N 0.637 123.498 122.820 0.068 0.000 1.902 63 A HA -0.215 4.105 4.320 0.001 0.000 0.217 63 A C 2.041 179.665 177.584 0.067 0.000 1.181 63 A CA 1.434 53.503 52.037 0.053 0.000 0.623 63 A CB -0.738 18.288 19.000 0.043 0.000 0.818 63 A HN 0.423 nan 8.150 nan 0.000 0.443 64 Y N 0.190 120.480 120.300 -0.016 0.000 2.145 64 Y HA -0.173 4.378 4.550 0.001 0.000 0.286 64 Y C 2.499 178.385 175.900 -0.023 0.000 1.145 64 Y CA 2.143 60.233 58.100 -0.017 0.000 1.148 64 Y CB -0.370 38.081 38.460 -0.016 0.000 0.981 64 Y HN 0.262 nan 8.280 nan 0.000 0.507 65 R N 0.060 120.529 120.500 -0.051 0.000 2.096 65 R HA -0.143 4.197 4.340 0.001 0.000 0.235 65 R C 0.933 177.121 176.300 -0.186 0.000 1.127 65 R CA 1.762 57.772 56.100 -0.150 0.000 0.968 65 R CB -0.198 30.071 30.300 -0.052 0.000 0.861 65 R HN 0.339 nan 8.270 nan 0.000 0.440 66 D N -1.114 119.213 120.400 -0.120 0.000 2.349 66 D HA 0.105 4.746 4.640 0.001 0.000 0.224 66 D C 0.783 177.051 176.300 -0.053 0.000 1.029 66 D CA 0.917 54.872 54.000 -0.074 0.000 0.879 66 D CB 0.547 41.347 40.800 0.001 0.000 0.906 66 D HN 0.461 nan 8.370 nan 0.000 0.528 67 G N 0.664 109.391 108.800 -0.121 0.000 2.153 67 G HA2 -0.296 3.665 3.960 0.001 0.000 0.252 67 G HA3 -0.296 3.665 3.960 0.001 0.000 0.252 67 G C 0.312 175.188 174.900 -0.041 0.000 0.994 67 G CA -0.040 44.999 45.100 -0.101 0.000 0.698 67 G HN 0.337 nan 8.290 nan 0.000 0.521 68 L N -0.271 120.938 121.223 -0.024 0.000 2.464 68 L HA 0.333 4.673 4.340 0.001 0.000 0.264 68 L C 1.048 177.916 176.870 -0.003 0.000 1.199 68 L CA -0.193 54.643 54.840 -0.007 0.000 0.818 68 L CB 0.408 42.459 42.059 -0.013 0.000 1.102 68 L HN 0.040 nan 8.230 nan 0.000 0.473 69 D N 0.245 120.639 120.400 -0.009 0.000 2.470 69 D HA 0.237 4.878 4.640 0.001 0.000 0.238 69 D C 0.112 176.416 176.300 0.007 0.000 1.054 69 D CA 0.476 54.481 54.000 0.008 0.000 0.896 69 D CB 1.134 41.939 40.800 0.009 0.000 1.118 69 D HN 0.516 nan 8.370 nan 0.000 0.497 70 A N 0.965 123.764 122.820 -0.036 0.000 2.520 70 A HA 0.675 4.995 4.320 0.001 0.000 0.298 70 A C -0.958 176.552 177.584 -0.124 0.000 1.051 70 A CA -0.753 51.259 52.037 -0.042 0.000 0.690 70 A CB 1.427 20.434 19.000 0.012 0.000 1.281 70 A HN 0.135 nan 8.150 nan 0.000 0.402 71 I N -1.525 119.005 120.570 -0.066 0.000 2.969 71 I HA 0.884 5.055 4.170 0.001 0.000 0.307 71 I C -0.510 175.608 176.117 0.002 0.000 1.149 71 I CA -0.760 60.496 61.300 -0.073 0.000 1.008 71 I CB 2.384 40.362 38.000 -0.037 0.000 1.232 71 I HN 0.483 nan 8.210 nan 0.000 0.435 72 S N 3.592 119.315 115.700 0.037 0.000 2.707 72 S HA 0.509 4.980 4.470 0.001 0.000 0.303 72 S C -1.048 173.564 174.600 0.021 0.000 1.132 72 S CA -0.525 57.711 58.200 0.060 0.000 1.046 72 S CB 1.243 64.511 63.200 0.113 0.000 1.004 72 S HN 0.594 nan 8.310 nan 0.000 0.483 73 L N 6.500 127.727 121.223 0.005 0.000 2.342 73 L HA 0.436 4.777 4.340 0.001 0.000 0.285 73 L C 0.521 177.338 176.870 -0.088 0.000 1.095 73 L CA 0.502 55.314 54.840 -0.047 0.000 0.843 73 L CB 0.336 42.377 42.059 -0.031 0.000 1.201 73 L HN 0.765 nan 8.230 nan 0.000 0.445 74 T N 1.339 115.776 114.554 -0.195 0.000 3.336 74 T HA 0.419 4.769 4.350 0.001 0.000 0.384 74 T C 0.094 174.592 174.700 -0.337 0.000 1.704 74 T CA -0.906 61.046 62.100 -0.247 0.000 1.334 74 T CB -0.129 68.569 68.868 -0.283 0.000 1.131 74 T HN 0.457 nan 8.240 nan 0.000 0.684 75 E N 2.573 122.694 120.200 -0.132 0.000 2.415 75 E HA 0.061 4.412 4.350 0.001 0.000 0.262 75 E C 0.545 177.187 176.600 0.070 0.000 1.038 75 E CA -0.096 56.331 56.400 0.045 0.000 0.921 75 E CB 0.425 30.211 29.700 0.144 0.000 0.950 75 E HN 0.633 nan 8.360 nan 0.000 0.438 76 H N 2.340 121.580 119.070 0.282 0.000 2.897 76 H HA -0.000 4.556 4.556 0.001 0.000 0.347 76 H C 1.380 176.797 175.328 0.147 0.000 1.068 76 H CA -0.151 56.017 56.048 0.198 0.000 1.426 76 H CB 1.026 30.932 29.762 0.239 0.000 1.410 76 H HN 0.352 nan 8.280 nan 0.000 0.597 77 I N 2.051 122.724 120.570 0.172 0.000 2.235 77 I HA -0.157 4.014 4.170 0.001 0.000 0.241 77 I C 1.636 177.861 176.117 0.180 0.000 1.085 77 I CA 1.193 62.538 61.300 0.076 0.000 1.378 77 I CB -0.554 37.346 38.000 -0.167 0.000 1.076 77 I HN 0.551 nan 8.210 nan 0.000 0.415 78 E N -0.716 119.569 120.200 0.142 0.000 2.371 78 E HA -0.109 4.241 4.350 0.001 0.000 0.194 78 E C -0.149 176.565 176.600 0.190 0.000 1.012 78 E CA 0.331 56.810 56.400 0.132 0.000 0.860 78 E CB -0.050 29.693 29.700 0.072 0.000 0.811 78 E HN 0.351 nan 8.360 nan 0.000 0.502 79 Y N 0.969 121.290 120.300 0.036 0.000 2.526 79 Y HA 0.387 4.938 4.550 0.001 0.000 0.328 79 Y C -0.981 174.914 175.900 -0.008 0.000 0.995 79 Y CA -1.130 56.933 58.100 -0.060 0.000 1.304 79 Y CB 0.458 38.745 38.460 -0.288 0.000 1.096 79 Y HN -0.278 nan 8.280 nan 0.000 0.499 80 R N 7.076 127.419 120.500 -0.261 0.000 2.494 80 R HA 0.269 4.610 4.340 0.001 0.000 0.284 80 R C -2.302 173.751 176.300 -0.411 0.000 1.525 80 R CA -1.611 54.316 56.100 -0.288 0.000 1.460 80 R CB 0.926 31.183 30.300 -0.071 0.000 1.134 80 R HN 0.379 nan 8.270 nan 0.000 0.592 81 P HA -0.063 nan 4.420 nan 0.000 0.237 81 P C 0.140 177.233 177.300 -0.346 0.000 1.178 81 P CA 0.960 63.730 63.100 -0.551 0.000 0.766 81 P CB 0.216 31.497 31.700 -0.699 0.000 0.876 82 H N -0.272 118.704 119.070 -0.156 0.000 2.549 82 H HA 0.141 4.698 4.556 0.001 0.000 0.279 82 H C 1.862 177.130 175.328 -0.100 0.000 1.018 82 H CA -0.189 55.795 56.048 -0.108 0.000 1.175 82 H CB 0.184 29.878 29.762 -0.112 0.000 1.485 82 H HN 0.197 nan 8.280 nan 0.000 0.543 83 K N 0.812 121.199 120.400 -0.023 0.000 2.442 83 K HA -0.216 4.105 4.320 0.001 0.000 0.199 83 K C 1.744 178.338 176.600 -0.010 0.000 1.044 83 K CA 1.266 57.538 56.287 -0.025 0.000 0.941 83 K CB 0.174 32.651 32.500 -0.037 0.000 0.759 83 K HN 0.178 nan 8.250 nan 0.000 0.472 84 Q N 1.163 120.964 119.800 0.001 0.000 2.245 84 Q HA -0.072 4.268 4.340 0.001 0.000 0.201 84 Q C 0.950 176.951 176.000 0.003 0.000 0.955 84 Q CA 1.516 57.321 55.803 0.004 0.000 0.870 84 Q CB 0.364 29.107 28.738 0.009 0.000 0.945 84 Q HN 0.425 nan 8.270 nan 0.000 0.461 85 D N -1.366 119.035 120.400 0.001 0.000 2.394 85 D HA 0.069 4.709 4.640 0.001 0.000 0.226 85 D C -0.334 175.949 176.300 -0.028 0.000 0.990 85 D CA 0.379 54.372 54.000 -0.012 0.000 0.902 85 D CB 0.772 41.558 40.800 -0.022 0.000 1.038 85 D HN -0.021 nan 8.370 nan 0.000 0.499 86 V N 3.365 123.247 119.914 -0.053 0.000 2.247 86 V HA 0.062 4.182 4.120 0.001 0.000 0.262 86 V C 1.505 177.560 176.094 -0.065 0.000 1.096 86 V CA -0.254 61.962 62.300 -0.140 0.000 0.895 86 V CB 1.067 32.689 31.823 -0.334 0.000 1.141 86 V HN 0.026 nan 8.190 nan 0.000 0.478 87 V N 1.056 120.970 119.914 -0.001 0.000 3.541 87 V HA 0.128 4.248 4.120 0.001 0.000 0.267 87 V C 1.075 177.198 176.094 0.047 0.000 1.213 87 V CA 0.361 62.674 62.300 0.022 0.000 1.149 87 V CB -0.175 31.665 31.823 0.029 0.000 0.822 87 V HN 0.603 nan 8.190 nan 0.000 0.462 88 S N 2.285 118.055 115.700 0.118 0.000 2.596 88 S HA 0.238 4.708 4.470 0.001 0.000 0.260 88 S C 0.199 174.827 174.600 0.048 0.000 1.336 88 S CA 0.184 58.468 58.200 0.141 0.000 0.993 88 S CB 0.641 64.026 63.200 0.309 0.000 0.923 88 S HN 0.863 nan 8.310 nan 0.000 0.567 89 D N -0.502 119.898 120.400 0.001 0.000 2.376 89 D HA 0.042 4.682 4.640 0.001 0.000 0.268 89 D C 0.736 176.960 176.300 -0.127 0.000 1.252 89 D CA -0.103 53.830 54.000 -0.113 0.000 1.041 89 D CB -0.078 40.702 40.800 -0.033 0.000 1.109 89 D HN 0.560 nan 8.370 nan 0.000 0.552 90 H N -1.298 117.790 119.070 0.030 0.000 2.548 90 H HA 0.108 4.665 4.556 0.001 0.000 0.268 90 H C 0.537 175.849 175.328 -0.027 0.000 0.975 90 H CA 0.355 56.410 56.048 0.012 0.000 1.195 90 H CB 0.142 29.900 29.762 -0.007 0.000 1.397 90 H HN 0.356 nan 8.280 nan 0.000 0.572 91 N N 0.609 119.342 118.700 0.056 0.000 2.325 91 N HA -0.047 4.694 4.740 0.001 0.000 0.182 91 N C 2.001 177.506 175.510 -0.008 0.000 1.088 91 N CA 0.073 53.131 53.050 0.013 0.000 0.879 91 N CB 0.402 38.898 38.487 0.014 0.000 0.983 91 N HN 0.162 nan 8.380 nan 0.000 0.471 92 R N 1.823 122.264 120.500 -0.097 0.000 2.081 92 R HA -0.045 4.296 4.340 0.001 0.000 0.235 92 R C 2.179 178.164 176.300 -0.525 0.000 1.131 92 R CA 1.926 57.873 56.100 -0.255 0.000 0.960 92 R CB -0.651 29.505 30.300 -0.241 0.000 0.856 92 R HN 0.230 nan 8.270 nan 0.000 0.436 93 S N -0.551 114.744 115.700 -0.675 0.000 2.382 93 S HA -0.168 4.302 4.470 0.001 0.000 0.228 93 S C 2.016 176.411 174.600 -0.342 0.000 1.027 93 S CA 1.049 58.794 58.200 -0.758 0.000 0.991 93 S CB -0.811 62.074 63.200 -0.525 0.000 0.823 93 S HN 0.443 nan 8.310 nan 0.000 0.469 94 F N 3.157 122.933 119.950 -0.291 0.000 2.134 94 F HA -0.093 4.434 4.527 0.001 0.000 0.299 94 F C 1.809 177.508 175.800 -0.169 0.000 1.097 94 F CA 1.952 59.840 58.000 -0.186 0.000 1.264 94 F CB -0.496 38.426 39.000 -0.130 0.000 1.001 94 F HN 0.082 nan 8.300 nan 0.000 0.479 95 D N 0.826 121.201 120.400 -0.042 0.000 2.123 95 D HA -0.174 4.466 4.640 0.001 0.000 0.196 95 D C 2.289 178.451 176.300 -0.230 0.000 0.992 95 D CA 1.534 55.465 54.000 -0.115 0.000 0.833 95 D CB -0.489 40.301 40.800 -0.017 0.000 0.954 95 D HN 0.360 nan 8.370 nan 0.000 0.455 96 L N -0.182 120.883 121.223 -0.263 0.000 2.465 96 L HA -0.066 4.274 4.340 0.001 0.000 0.224 96 L C 1.758 178.501 176.870 -0.211 0.000 1.145 96 L CA 0.296 55.002 54.840 -0.223 0.000 0.834 96 L CB 0.157 42.013 42.059 -0.338 0.000 0.944 96 L HN 0.104 nan 8.230 nan 0.000 0.451 97 C N -1.389 117.735 119.300 -0.293 0.000 3.070 97 C HA 0.104 4.565 4.460 0.001 0.000 0.280 97 C C 2.572 177.395 174.990 -0.278 0.000 1.264 97 C CA -0.463 58.400 59.018 -0.258 0.000 1.690 97 C CB -0.482 27.095 27.740 -0.272 0.000 2.049 97 C HN 0.427 nan 8.230 nan 0.000 0.636 98 R N 1.381 121.666 120.500 -0.357 0.000 2.081 98 R HA -0.167 4.173 4.340 0.001 0.000 0.235 98 R C 2.110 178.301 176.300 -0.180 0.000 1.131 98 R CA 1.475 57.376 56.100 -0.332 0.000 0.960 98 R CB -0.266 29.829 30.300 -0.342 0.000 0.856 98 R HN 0.642 nan 8.270 nan 0.000 0.436 99 E N 0.800 120.918 120.200 -0.137 0.000 2.047 99 E HA -0.261 4.089 4.350 0.001 0.000 0.191 99 E C 2.094 178.645 176.600 -0.082 0.000 0.987 99 E CA 1.197 57.544 56.400 -0.087 0.000 0.799 99 E CB 0.132 29.795 29.700 -0.062 0.000 0.752 99 E HN 0.097 nan 8.360 nan 0.000 0.449 100 Q N 0.580 120.330 119.800 -0.085 0.000 2.084 100 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 100 Q C 1.831 177.775 176.000 -0.093 0.000 0.978 100 Q CA 2.072 57.826 55.803 -0.081 0.000 0.844 100 Q CB -0.440 28.260 28.738 -0.063 0.000 0.898 100 Q HN 0.346 nan 8.270 nan 0.000 0.426 101 A N 0.319 123.080 122.820 -0.098 0.000 1.902 101 A HA -0.216 4.104 4.320 0.001 0.000 0.217 101 A C 2.069 179.615 177.584 -0.064 0.000 1.181 101 A CA 1.657 53.646 52.037 -0.081 0.000 0.623 101 A CB -0.738 18.201 19.000 -0.102 0.000 0.818 101 A HN 0.584 nan 8.150 nan 0.000 0.443 102 E N -0.002 120.156 120.200 -0.070 0.000 2.047 102 E HA -0.169 4.181 4.350 0.001 0.000 0.191 102 E C 2.141 178.709 176.600 -0.053 0.000 0.987 102 E CA 1.523 57.894 56.400 -0.049 0.000 0.799 102 E CB -0.016 29.656 29.700 -0.048 0.000 0.752 102 E HN 0.397 nan 8.360 nan 0.000 0.449 103 K N 0.022 120.379 120.400 -0.072 0.000 2.152 103 K HA -0.059 4.261 4.320 0.001 0.000 0.206 103 K C 1.967 178.494 176.600 -0.121 0.000 1.048 103 K CA 1.049 57.284 56.287 -0.086 0.000 0.933 103 K CB -0.278 32.165 32.500 -0.094 0.000 0.721 103 K HN 0.333 nan 8.250 nan 0.000 0.447 104 L N -0.965 120.171 121.223 -0.146 0.000 2.640 104 L HA 0.311 4.652 4.340 0.001 0.000 0.230 104 L C 1.315 178.174 176.870 -0.020 0.000 1.123 104 L CA 0.424 55.129 54.840 -0.226 0.000 0.900 104 L CB 0.271 42.099 42.059 -0.386 0.000 1.146 104 L HN 0.510 nan 8.230 nan 0.000 0.484 105 G N 1.092 109.893 108.800 0.002 0.000 2.147 105 G HA2 -0.235 3.725 3.960 0.001 0.000 0.244 105 G HA3 -0.235 3.725 3.960 0.001 0.000 0.244 105 G C 0.125 175.062 174.900 0.062 0.000 1.005 105 G CA -0.227 44.901 45.100 0.047 0.000 0.713 105 G HN 0.175 nan 8.290 nan 0.000 0.515 106 I N 1.017 121.613 120.570 0.044 0.000 2.331 106 I HA 0.386 4.557 4.170 0.001 0.000 0.292 106 I C 1.058 177.190 176.117 0.025 0.000 0.998 106 I CA -1.121 60.206 61.300 0.044 0.000 1.267 106 I CB 1.169 39.195 38.000 0.044 0.000 1.386 106 I HN -0.012 nan 8.210 nan 0.000 0.476 107 L N 6.362 127.608 121.223 0.038 0.000 2.367 107 L HA 0.204 4.544 4.340 0.001 0.000 0.275 107 L C -0.200 176.696 176.870 0.043 0.000 1.129 107 L CA -0.326 54.546 54.840 0.054 0.000 0.839 107 L CB 0.619 42.729 42.059 0.086 0.000 1.133 107 L HN 0.362 nan 8.230 nan 0.000 0.453 108 L N 5.870 127.124 121.223 0.051 0.000 2.318 108 L HA 0.498 4.838 4.340 0.001 0.000 0.277 108 L C -0.481 176.491 176.870 0.169 0.000 1.008 108 L CA 0.013 54.889 54.840 0.060 0.000 0.846 108 L CB 0.981 43.006 42.059 -0.056 0.000 1.220 108 L HN 0.356 nan 8.230 nan 0.000 0.423 109 I N 4.840 125.463 120.570 0.088 0.000 2.315 109 I HA 0.295 4.466 4.170 0.001 0.000 0.291 109 I C 0.306 176.405 176.117 -0.030 0.000 1.006 109 I CA -0.438 60.812 61.300 -0.082 0.000 1.265 109 I CB 0.984 38.751 38.000 -0.388 0.000 1.387 109 I HN 0.531 nan 8.210 nan 0.000 0.475 110 K N 5.680 126.017 120.400 -0.106 0.000 2.379 110 K HA 0.570 4.890 4.320 0.001 0.000 0.284 110 K C -0.103 176.352 176.600 -0.241 0.000 1.044 110 K CA -0.057 56.030 56.287 -0.333 0.000 0.974 110 K CB 0.694 32.627 32.500 -0.945 0.000 0.962 110 K HN 0.867 nan 8.250 nan 0.000 0.474 111 G N 1.273 109.967 108.800 -0.176 0.000 2.645 111 G HA2 0.537 4.497 3.960 0.001 0.000 0.292 111 G HA3 0.537 4.497 3.960 0.001 0.000 0.292 111 G C -1.567 173.244 174.900 -0.148 0.000 1.415 111 G CA -0.635 44.374 45.100 -0.151 0.000 0.785 111 G HN 0.545 nan 8.290 nan 0.000 0.483 112 S N -1.128 114.470 115.700 -0.170 0.000 2.550 112 S HA 0.465 4.936 4.470 0.001 0.000 0.270 112 S C -1.353 173.114 174.600 -0.222 0.000 1.145 112 S CA -0.709 57.390 58.200 -0.169 0.000 0.852 112 S CB 2.227 65.337 63.200 -0.150 0.000 1.119 112 S HN 0.731 nan 8.310 nan 0.000 0.465 113 E N 2.101 122.181 120.200 -0.200 0.000 2.081 113 E HA 0.383 4.734 4.350 0.001 0.000 0.276 113 E C -0.961 175.567 176.600 -0.119 0.000 0.950 113 E CA -0.421 55.859 56.400 -0.200 0.000 0.776 113 E CB 0.430 30.006 29.700 -0.207 0.000 1.094 113 E HN 0.502 nan 8.360 nan 0.000 0.402 114 I N 4.749 125.213 120.570 -0.176 0.000 2.421 114 I HA 0.058 4.229 4.170 0.001 0.000 0.291 114 I C -0.216 175.836 176.117 -0.107 0.000 1.089 114 I CA 0.212 61.390 61.300 -0.203 0.000 1.354 114 I CB 0.721 38.439 38.000 -0.470 0.000 1.413 114 I HN 0.434 nan 8.210 nan 0.000 0.513 115 T N 6.840 121.325 114.554 -0.115 0.000 2.874 115 T HA 0.471 4.821 4.350 0.001 0.000 0.321 115 T C 0.004 174.600 174.700 -0.172 0.000 1.075 115 T CA -0.785 61.129 62.100 -0.310 0.000 0.966 115 T CB 0.416 69.212 68.868 -0.121 0.000 1.001 115 T HN 0.417 nan 8.240 nan 0.000 0.476 116 R N 1.146 121.604 120.500 -0.070 0.000 2.905 116 R HA 0.841 5.182 4.340 0.001 0.000 0.260 116 R C 0.075 176.456 176.300 0.136 0.000 1.086 116 R CA -0.980 55.135 56.100 0.024 0.000 0.978 116 R CB 1.280 31.551 30.300 -0.048 0.000 1.215 116 R HN 0.599 nan 8.270 nan 0.000 0.480 120 P HA 0.319 nan 4.420 nan 0.000 0.251 120 P C 1.047 178.289 177.300 -0.098 0.000 1.223 120 P CA 1.613 64.281 63.100 -0.720 0.000 0.796 120 P CB 0.458 31.678 31.700 -0.800 0.000 1.068 121 G N 0.190 108.982 108.800 -0.013 0.000 2.503 121 G HA2 -0.165 3.795 3.960 0.001 0.000 0.235 121 G HA3 -0.165 3.795 3.960 0.001 0.000 0.235 121 G C -0.921 174.348 174.900 0.616 0.000 1.179 121 G CA -0.540 44.773 45.100 0.355 0.000 0.944 121 G HN 0.430 nan 8.290 nan 0.000 0.580 122 H N -0.684 118.656 119.070 0.451 0.000 2.489 122 H HA 0.623 5.179 4.556 0.001 0.000 0.343 122 H C -1.118 174.450 175.328 0.399 0.000 1.086 122 H CA -0.487 55.784 56.048 0.371 0.000 1.198 122 H CB 1.432 31.357 29.762 0.272 0.000 1.490 122 H HN 0.260 nan 8.280 nan 0.000 0.504 123 F N 1.301 121.316 119.950 0.109 0.000 2.540 123 F HA 0.207 4.734 4.527 0.001 0.000 0.317 123 F C 0.156 175.764 175.800 -0.321 0.000 1.104 123 F CA -1.009 56.971 58.000 -0.032 0.000 0.913 123 F CB 1.570 40.639 39.000 0.115 0.000 1.170 123 F HN 0.473 nan 8.300 nan 0.000 0.450 124 N N 1.488 119.890 118.700 -0.496 0.000 2.479 124 N HA 0.643 5.383 4.740 0.001 0.000 0.285 124 N C -0.933 174.279 175.510 -0.496 0.000 1.075 124 N CA -0.369 52.253 53.050 -0.714 0.000 0.967 124 N CB 1.618 39.353 38.487 -1.254 0.000 1.137 124 N HN 0.661 nan 8.380 nan 0.000 0.472 125 A N 2.578 125.221 122.820 -0.294 0.000 2.285 125 A HA 0.657 4.977 4.320 0.001 0.000 0.310 125 A C -0.209 177.332 177.584 -0.073 0.000 1.266 125 A CA -0.667 51.295 52.037 -0.126 0.000 0.832 125 A CB -0.184 18.726 19.000 -0.150 0.000 1.163 125 A HN 0.721 nan 8.150 nan 0.000 0.499 126 I N -2.523 118.088 120.570 0.067 0.000 2.957 126 I HA 0.857 5.027 4.170 0.001 0.000 0.310 126 I C -0.386 175.821 176.117 0.149 0.000 1.063 126 I CA -1.208 60.101 61.300 0.015 0.000 1.033 126 I CB 1.212 39.190 38.000 -0.038 0.000 1.230 126 I HN 0.540 nan 8.210 nan 0.000 0.447 127 F N 1.404 121.378 119.950 0.041 0.000 3.030 127 F HA -0.161 4.366 4.527 0.001 0.000 0.309 127 F C -0.407 175.383 175.800 -0.016 0.000 0.941 127 F CA 0.216 58.228 58.000 0.019 0.000 1.082 127 F CB -1.569 37.455 39.000 0.040 0.000 1.113 127 F HN 0.340 nan 8.300 nan 0.000 0.716 128 L N -0.141 121.087 121.223 0.009 0.000 2.399 128 L HA 0.405 4.745 4.340 0.001 0.000 0.265 128 L C 1.446 178.259 176.870 -0.095 0.000 1.089 128 L CA 0.376 55.186 54.840 -0.050 0.000 0.802 128 L CB 1.539 43.525 42.059 -0.122 0.000 1.180 128 L HN 0.290 nan 8.230 nan 0.000 0.454 129 S N -1.412 114.240 115.700 -0.079 0.000 2.499 129 S HA 0.105 4.576 4.470 0.001 0.000 0.225 129 S C 0.095 174.621 174.600 -0.123 0.000 1.050 129 S CA -0.117 58.030 58.200 -0.089 0.000 0.928 129 S CB 0.341 63.520 63.200 -0.036 0.000 0.803 129 S HN 0.684 nan 8.310 nan 0.000 0.506 130 D N -0.123 120.210 120.400 -0.111 0.000 2.891 130 D HA 0.477 5.117 4.640 0.001 0.000 0.224 130 D C -0.065 176.173 176.300 -0.103 0.000 1.321 130 D CA -0.317 53.623 54.000 -0.100 0.000 0.929 130 D CB 2.041 42.807 40.800 -0.057 0.000 1.551 130 D HN -0.032 nan 8.370 nan 0.000 0.574 131 S N 2.301 117.940 115.700 -0.103 0.000 2.414 131 S HA -0.072 4.399 4.470 0.001 0.000 0.227 131 S C 1.596 176.129 174.600 -0.112 0.000 1.022 131 S CA 0.217 58.355 58.200 -0.104 0.000 0.958 131 S CB -0.007 63.157 63.200 -0.060 0.000 0.797 131 S HN 0.507 nan 8.310 nan 0.000 0.493 132 N N 2.063 120.753 118.700 -0.016 0.000 2.061 132 N HA -0.081 4.660 4.740 0.001 0.000 0.193 132 N C -1.149 174.323 175.510 -0.062 0.000 1.030 132 N CA 1.350 54.424 53.050 0.040 0.000 0.856 132 N CB -1.536 37.008 38.487 0.095 0.000 1.023 132 N HN 0.380 nan 8.380 nan 0.000 0.424 133 P HA -0.011 nan 4.420 nan 0.000 0.230 133 P C 1.034 178.264 177.300 -0.116 0.000 1.158 133 P CA 0.566 63.621 63.100 -0.074 0.000 0.769 133 P CB 0.086 31.752 31.700 -0.058 0.000 0.807 134 L N -0.082 121.036 121.223 -0.176 0.000 2.478 134 L HA 0.050 4.391 4.340 0.001 0.000 0.223 134 L C 1.398 178.137 176.870 -0.217 0.000 1.140 134 L CA 0.818 55.534 54.840 -0.207 0.000 0.842 134 L CB -1.177 40.734 42.059 -0.247 0.000 0.953 134 L HN 0.018 nan 8.230 nan 0.000 0.452 135 E N 1.238 121.295 120.200 -0.238 0.000 2.029 135 E HA 0.102 4.453 4.350 0.001 0.000 0.276 135 E C -0.557 175.995 176.600 -0.079 0.000 1.163 135 E CA -0.061 56.239 56.400 -0.168 0.000 0.909 135 E CB 0.170 29.800 29.700 -0.118 0.000 1.046 135 E HN 0.159 nan 8.360 nan 0.000 0.406 136 Q N 1.952 121.714 119.800 -0.064 0.000 2.456 136 Q HA 0.068 4.409 4.340 0.001 0.000 0.284 136 Q C 0.199 176.187 176.000 -0.019 0.000 1.061 136 Q CA -0.567 55.212 55.803 -0.040 0.000 0.799 136 Q CB 1.535 30.241 28.738 -0.053 0.000 1.445 136 Q HN 0.257 nan 8.270 nan 0.000 0.411 137 K N 0.604 120.996 120.400 -0.014 0.000 2.031 137 K HA -0.055 4.265 4.320 0.001 0.000 0.205 137 K C 0.165 176.767 176.600 0.004 0.000 1.049 137 K CA 1.698 57.985 56.287 -0.001 0.000 0.939 137 K CB -0.141 32.357 32.500 -0.004 0.000 0.717 137 K HN 0.660 nan 8.250 nan 0.000 0.438 138 D N -0.476 119.911 120.400 -0.023 0.000 2.225 138 D HA 0.116 4.757 4.640 0.001 0.000 0.248 138 D C 1.022 177.295 176.300 -0.045 0.000 1.096 138 D CA -0.686 53.283 54.000 -0.052 0.000 0.863 138 D CB 0.977 41.708 40.800 -0.115 0.000 1.156 138 D HN 0.388 nan 8.370 nan 0.000 0.450 139 Y N 3.472 123.764 120.300 -0.013 0.000 2.207 139 Y HA -0.102 4.448 4.550 0.001 0.000 0.287 139 Y C 1.588 177.562 175.900 0.123 0.000 1.156 139 Y CA 1.262 59.379 58.100 0.030 0.000 1.182 139 Y CB -0.343 38.139 38.460 0.036 0.000 0.979 139 Y HN 0.282 nan 8.280 nan 0.000 0.521 140 K N 0.172 120.244 120.400 -0.546 0.000 2.211 140 K HA -0.130 4.190 4.320 0.001 0.000 0.203 140 K C 1.208 177.739 176.600 -0.115 0.000 1.050 140 K CA 1.338 57.391 56.287 -0.390 0.000 0.945 140 K CB -0.128 32.036 32.500 -0.560 0.000 0.732 140 K HN 0.403 nan 8.250 nan 0.000 0.451 141 D N 0.350 120.686 120.400 -0.106 0.000 2.289 141 D HA -0.007 4.633 4.640 0.001 0.000 0.207 141 D C 1.693 177.964 176.300 -0.048 0.000 0.966 141 D CA 0.574 54.533 54.000 -0.068 0.000 0.868 141 D CB 0.166 40.922 40.800 -0.072 0.000 0.943 141 D HN 0.156 nan 8.370 nan 0.000 0.514 142 A N -0.044 122.750 122.820 -0.043 0.000 1.929 142 A HA -0.082 4.238 4.320 0.001 0.000 0.216 142 A C 1.855 179.327 177.584 -0.186 0.000 1.176 142 A CA 0.729 52.685 52.037 -0.135 0.000 0.628 142 A CB -0.687 18.202 19.000 -0.186 0.000 0.816 142 A HN 0.108 nan 8.150 nan 0.000 0.444 143 F N -0.138 119.739 119.950 -0.122 0.000 2.234 143 F HA 0.003 4.531 4.527 0.001 0.000 0.296 143 F C 2.524 178.255 175.800 -0.114 0.000 1.089 143 F CA 1.222 59.141 58.000 -0.136 0.000 1.343 143 F CB -0.133 38.758 39.000 -0.182 0.000 1.040 143 F HN 0.077 nan 8.300 nan 0.000 0.498 144 R N 0.083 120.624 120.500 0.069 0.000 2.115 144 R HA -0.118 4.223 4.340 0.001 0.000 0.230 144 R C 1.917 178.211 176.300 -0.010 0.000 1.111 144 R CA 1.104 57.210 56.100 0.009 0.000 0.976 144 R CB -0.317 29.969 30.300 -0.024 0.000 0.870 144 R HN 0.231 nan 8.270 nan 0.000 0.445 145 E N 0.563 120.743 120.200 -0.034 0.000 2.152 145 E HA -0.093 4.258 4.350 0.001 0.000 0.192 145 E C 1.906 178.479 176.600 -0.046 0.000 0.983 145 E CA 1.159 57.530 56.400 -0.048 0.000 0.818 145 E CB -0.046 29.611 29.700 -0.073 0.000 0.758 145 E HN 0.325 nan 8.360 nan 0.000 0.467 146 A N 1.375 124.161 122.820 -0.056 0.000 1.898 146 A HA -0.131 4.189 4.320 0.001 0.000 0.214 146 A C 2.135 179.728 177.584 0.015 0.000 1.183 146 A CA 1.477 53.487 52.037 -0.045 0.000 0.622 146 A CB -0.282 18.662 19.000 -0.094 0.000 0.824 146 A HN 0.123 nan 8.150 nan 0.000 0.444 147 K N 0.096 120.517 120.400 0.035 0.000 2.148 147 K HA -0.132 4.188 4.320 0.001 0.000 0.204 147 K C 2.045 178.666 176.600 0.035 0.000 1.050 147 K CA 1.600 57.921 56.287 0.057 0.000 0.942 147 K CB -0.136 32.393 32.500 0.050 0.000 0.724 147 K HN 0.420 nan 8.250 nan 0.000 0.446 148 K N 0.504 120.911 120.400 0.013 0.000 2.211 148 K HA -0.128 4.192 4.320 0.001 0.000 0.203 148 K C 1.299 177.903 176.600 0.007 0.000 1.050 148 K CA 1.243 57.533 56.287 0.004 0.000 0.945 148 K CB 0.190 32.685 32.500 -0.009 0.000 0.732 148 K HN 0.260 nan 8.250 nan 0.000 0.451 149 Q N -0.705 119.101 119.800 0.009 0.000 2.320 149 Q HA 0.105 4.446 4.340 0.001 0.000 0.201 149 Q C 0.374 176.395 176.000 0.034 0.000 0.910 149 Q CA 0.350 56.160 55.803 0.012 0.000 0.946 149 Q CB 0.866 29.603 28.738 -0.002 0.000 1.062 149 Q HN 0.537 nan 8.270 nan 0.000 0.503 150 G N 1.222 110.049 108.800 0.044 0.000 2.198 150 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 150 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 150 G C 0.250 175.208 174.900 0.096 0.000 1.025 150 G CA 0.127 45.261 45.100 0.057 0.000 0.769 150 G HN 0.525 nan 8.290 nan 0.000 0.507 151 A N -0.865 122.030 122.820 0.124 0.000 2.466 151 A HA 0.653 4.974 4.320 0.001 0.000 0.238 151 A C 0.305 178.055 177.584 0.277 0.000 1.074 151 A CA 0.398 52.550 52.037 0.192 0.000 0.774 151 A CB 0.503 19.579 19.000 0.126 0.000 1.015 151 A HN 1.332 nan 8.150 nan 0.000 0.498 155 W N 5.429 126.464 121.300 -0.442 0.000 2.419 155 W HA 0.467 5.127 4.660 0.001 0.000 0.312 155 W C -0.853 175.438 176.519 -0.379 0.000 1.323 155 W CA -0.724 55.980 57.345 -1.068 0.000 1.293 155 W CB 0.451 29.296 29.460 -1.024 0.000 1.324 155 W HN 0.582 nan 8.180 nan 0.000 0.512 156 N N 4.354 122.933 118.700 -0.202 0.000 2.530 156 N HA 0.023 4.764 4.740 0.001 0.000 0.277 156 N C -0.068 175.043 175.510 -0.666 0.000 1.168 156 N CA -0.077 52.791 53.050 -0.303 0.000 0.979 156 N CB 0.222 38.496 38.487 -0.355 0.000 1.141 156 N HN 0.559 nan 8.380 nan 0.000 0.459 157 H N -1.988 117.028 119.070 -0.090 0.000 2.092 157 H HA -0.122 4.434 4.556 0.001 0.000 0.328 157 H C -1.792 173.399 175.328 -0.229 0.000 0.925 157 H CA -0.163 55.798 56.048 -0.145 0.000 1.084 157 H CB -1.632 28.058 29.762 -0.120 0.000 1.580 157 H HN 0.513 nan 8.280 nan 0.000 0.346 158 P HA -0.148 nan 4.420 nan 0.000 0.218 158 P C 1.701 178.934 177.300 -0.111 0.000 1.146 158 P CA 2.085 64.742 63.100 -0.740 0.000 0.813 158 P CB -0.158 30.746 31.700 -1.326 0.000 0.778 159 G N -2.517 106.256 108.800 -0.045 0.000 3.088 159 G HA2 -0.063 3.898 3.960 0.001 0.000 0.217 159 G HA3 -0.063 3.898 3.960 0.001 0.000 0.217 159 G C -0.200 174.783 174.900 0.138 0.000 1.159 159 G CA -0.415 44.704 45.100 0.031 0.000 0.760 159 G HN 0.149 nan 8.290 nan 0.000 0.550 160 W N 3.833 125.116 121.300 -0.029 0.000 2.476 160 W HA 0.064 4.724 4.660 0.001 0.000 0.338 160 W C 0.896 177.386 176.519 -0.049 0.000 1.328 160 W CA -0.477 56.822 57.345 -0.077 0.000 1.300 160 W CB 0.585 29.924 29.460 -0.201 0.000 1.252 160 W HN 0.326 nan 8.180 nan 0.000 0.568 161 D N 1.755 122.072 120.400 -0.138 0.000 2.312 161 D HA -0.186 4.454 4.640 0.001 0.000 0.211 161 D C 1.930 177.960 176.300 -0.450 0.000 0.964 161 D CA 1.281 55.154 54.000 -0.212 0.000 0.877 161 D CB -0.529 40.215 40.800 -0.094 0.000 0.924 161 D HN 0.299 nan 8.370 nan 0.000 0.515 162 S N -0.678 114.416 115.700 -1.011 0.000 2.402 162 S HA -0.139 4.331 4.470 0.001 0.000 0.229 162 S C 1.711 175.860 174.600 -0.752 0.000 1.021 162 S CA 1.096 58.663 58.200 -1.054 0.000 0.974 162 S CB -0.090 62.025 63.200 -1.808 0.000 0.800 162 S HN 0.365 nan 8.310 nan 0.000 0.484 163 Q N -0.752 118.655 119.800 -0.655 0.000 2.402 163 Q HA 0.249 4.589 4.340 0.001 0.000 0.231 163 Q C -0.044 175.923 176.000 -0.056 0.000 0.888 163 Q CA 0.226 55.868 55.803 -0.268 0.000 0.938 163 Q CB 0.581 29.236 28.738 -0.138 0.000 1.086 163 Q HN 0.506 nan 8.270 nan 0.000 0.543 164 Q N 1.307 121.093 119.800 -0.023 0.000 2.674 164 Q HA 0.214 4.554 4.340 0.001 0.000 0.249 164 Q C -2.180 173.837 176.000 0.029 0.000 1.011 164 Q CA -1.467 54.399 55.803 0.105 0.000 0.734 164 Q CB 1.630 30.503 28.738 0.225 0.000 1.201 164 Q HN 0.072 nan 8.270 nan 0.000 0.498 165 P HA -0.049 nan 4.420 nan 0.000 0.236 165 P C -0.008 177.293 177.300 0.001 0.000 1.177 165 P CA 0.792 63.875 63.100 -0.029 0.000 0.773 165 P CB 0.708 32.381 31.700 -0.044 0.000 0.878 166 D N -1.155 119.264 120.400 0.031 0.000 2.766 166 D HA 0.076 4.717 4.640 0.001 0.000 0.284 166 D C 0.351 176.675 176.300 0.040 0.000 1.050 166 D CA 1.055 55.072 54.000 0.028 0.000 0.945 166 D CB 0.407 41.222 40.800 0.026 0.000 1.272 166 D HN 0.041 nan 8.370 nan 0.000 0.482 167 T N 0.242 114.838 114.554 0.071 0.000 2.893 167 T HA 0.392 4.742 4.350 0.001 0.000 0.293 167 T C -0.520 174.273 174.700 0.154 0.000 1.027 167 T CA -0.479 61.674 62.100 0.089 0.000 0.988 167 T CB 2.500 71.422 68.868 0.089 0.000 1.043 167 T HN -0.272 nan 8.240 nan 0.000 0.461 168 T N 4.361 119.004 114.554 0.149 0.000 2.794 168 T HA 0.324 4.675 4.350 0.001 0.000 0.304 168 T C 0.063 175.047 174.700 0.472 0.000 0.973 168 T CA -0.463 61.787 62.100 0.250 0.000 0.972 168 T CB -0.041 68.878 68.868 0.085 0.000 0.952 168 T HN 0.325 nan 8.240 nan 0.000 0.509 169 K N 1.777 122.531 120.400 0.590 0.000 2.166 169 K HA 0.398 4.719 4.320 0.001 0.000 0.245 169 K C -0.745 176.323 176.600 0.781 0.000 0.967 169 K CA -0.985 55.675 56.287 0.622 0.000 0.863 169 K CB 2.023 34.702 32.500 0.298 0.000 1.107 169 K HN 0.507 nan 8.250 nan 0.000 0.436 170 W N 3.200 124.690 121.300 0.316 0.000 2.349 170 W HA 0.227 4.887 4.660 0.001 0.000 0.309 170 W C -1.698 174.978 176.519 0.261 0.000 1.083 170 W CA -0.742 56.614 57.345 0.019 0.000 1.224 170 W CB 0.632 29.784 29.460 -0.512 0.000 1.256 170 W HN 0.566 nan 8.180 nan 0.000 0.461 171 W N 6.786 128.056 121.300 -0.051 0.000 2.497 171 W HA 0.313 4.974 4.660 0.001 0.000 0.359 171 W C -1.349 175.033 176.519 -0.229 0.000 1.131 171 W CA -2.304 55.002 57.345 -0.065 0.000 1.280 171 W CB -0.315 29.061 29.460 -0.140 0.000 1.319 171 W HN 0.224 nan 8.180 nan 0.000 0.626 172 P HA -0.209 nan 4.420 nan 0.000 0.216 172 P C 0.991 178.224 177.300 -0.112 0.000 1.150 172 P CA 1.913 65.029 63.100 0.027 0.000 0.837 172 P CB 0.404 32.123 31.700 0.031 0.000 0.786 173 E N -1.863 118.190 120.200 -0.244 0.000 2.267 173 E HA -0.197 4.153 4.350 0.001 0.000 0.197 173 E C 1.707 177.949 176.600 -0.597 0.000 0.998 173 E CA 1.177 57.325 56.400 -0.420 0.000 0.830 173 E CB -0.742 28.605 29.700 -0.588 0.000 0.751 173 E HN 0.540 nan 8.360 nan 0.000 0.491 174 H N -1.688 117.034 119.070 -0.580 0.000 2.415 174 H HA 0.080 4.636 4.556 0.001 0.000 0.297 174 H C 1.936 176.979 175.328 -0.475 0.000 1.048 174 H CA 1.402 56.884 56.048 -0.943 0.000 1.365 174 H CB 0.185 28.765 29.762 -1.969 0.000 1.421 174 H HN 0.017 nan 8.280 nan 0.000 0.533 175 T N 0.493 115.037 114.554 -0.017 0.000 2.684 175 T HA -0.207 4.143 4.350 0.001 0.000 0.267 175 T C 2.336 177.148 174.700 0.187 0.000 1.036 175 T CA 1.216 63.530 62.100 0.358 0.000 1.148 175 T CB -0.421 68.650 68.868 0.338 0.000 0.863 175 T HN 0.479 nan 8.240 nan 0.000 0.436 176 A N 1.102 123.926 122.820 0.007 0.000 1.858 176 A HA 0.014 4.334 4.320 0.001 0.000 0.216 176 A C 2.305 179.818 177.584 -0.118 0.000 1.190 176 A CA 1.254 53.256 52.037 -0.058 0.000 0.617 176 A CB -0.911 18.023 19.000 -0.111 0.000 0.827 176 A HN 0.472 nan 8.150 nan 0.000 0.443 177 L N -1.992 119.093 121.223 -0.229 0.000 2.079 177 L HA -0.213 4.128 4.340 0.001 0.000 0.210 177 L C 2.597 179.380 176.870 -0.144 0.000 1.081 177 L CA 1.805 56.441 54.840 -0.339 0.000 0.752 177 L CB -0.567 41.116 42.059 -0.627 0.000 0.896 177 L HN 0.645 nan 8.230 nan 0.000 0.433 178 Y N 0.617 120.857 120.300 -0.100 0.000 2.242 178 Y HA -0.224 4.326 4.550 0.001 0.000 0.291 178 Y C 2.541 178.443 175.900 0.003 0.000 1.137 178 Y CA 1.465 59.577 58.100 0.019 0.000 1.181 178 Y CB -0.121 38.470 38.460 0.218 0.000 0.989 178 Y HN 0.171 nan 8.280 nan 0.000 0.527 179 Q N -0.228 119.547 119.800 -0.042 0.000 2.311 179 Q HA -0.094 4.246 4.340 0.001 0.000 0.203 179 Q C 1.016 176.926 176.000 -0.150 0.000 0.954 179 Q CA 0.959 56.688 55.803 -0.124 0.000 0.885 179 Q CB 0.152 28.894 28.738 0.007 0.000 0.963 179 Q HN 0.492 nan 8.270 nan 0.000 0.471 180 E N -0.433 119.678 120.200 -0.147 0.000 2.437 180 E HA 0.096 4.446 4.350 0.001 0.000 0.189 180 E C 0.599 177.117 176.600 -0.138 0.000 1.054 180 E CA 0.361 56.679 56.400 -0.136 0.000 0.874 180 E CB 0.608 30.216 29.700 -0.153 0.000 1.011 180 E HN 0.403 nan 8.360 nan 0.000 0.474 181 G N 1.086 109.776 108.800 -0.182 0.000 2.246 181 G HA2 -0.298 3.663 3.960 0.001 0.000 0.273 181 G HA3 -0.298 3.663 3.960 0.001 0.000 0.273 181 G C 0.312 175.088 174.900 -0.206 0.000 1.055 181 G CA 0.448 45.456 45.100 -0.154 0.000 0.851 181 G HN 0.349 nan 8.290 nan 0.000 0.500 185 G N 0.481 109.390 108.800 0.181 0.000 2.677 185 G HA2 0.629 4.589 3.960 0.001 0.000 0.291 185 G HA3 0.629 4.589 3.960 0.001 0.000 0.291 185 G C -1.742 173.351 174.900 0.322 0.000 1.435 185 G CA -0.689 44.588 45.100 0.295 0.000 0.826 185 G HN 0.070 nan 8.290 nan 0.000 0.491 186 I N 0.118 120.839 120.570 0.253 0.000 2.582 186 I HA 0.316 4.486 4.170 0.001 0.000 0.292 186 I C -0.347 175.819 176.117 0.081 0.000 1.066 186 I CA -0.820 60.606 61.300 0.210 0.000 1.053 186 I CB 2.666 40.815 38.000 0.248 0.000 1.241 186 I HN 0.424 nan 8.210 nan 0.000 0.421 187 E N 3.497 123.731 120.200 0.056 0.000 2.299 187 E HA 0.060 4.410 4.350 0.001 0.000 0.272 187 E C 0.871 177.415 176.600 -0.093 0.000 1.043 187 E CA -0.162 56.234 56.400 -0.006 0.000 0.895 187 E CB 1.530 31.270 29.700 0.067 0.000 1.011 187 E HN 0.602 nan 8.360 nan 0.000 0.432 188 V N 0.766 120.621 119.914 -0.099 0.000 3.354 188 V HA 0.383 4.504 4.120 0.001 0.000 0.258 188 V C 0.490 176.448 176.094 -0.226 0.000 1.159 188 V CA 0.504 62.702 62.300 -0.170 0.000 1.125 188 V CB 0.180 31.932 31.823 -0.120 0.000 0.774 188 V HN 0.487 nan 8.190 nan 0.000 0.464 189 A N 1.248 123.969 122.820 -0.164 0.000 2.437 189 A HA 0.715 5.035 4.320 0.001 0.000 0.293 189 A C -1.139 176.402 177.584 -0.071 0.000 1.038 189 A CA -0.435 51.473 52.037 -0.215 0.000 0.708 189 A CB 1.311 20.177 19.000 -0.222 0.000 1.251 189 A HN 0.263 nan 8.150 nan 0.000 0.409 190 N N 1.822 120.487 118.700 -0.057 0.000 2.480 190 N HA 0.520 5.261 4.740 0.001 0.000 0.289 190 N C 0.668 176.189 175.510 0.019 0.000 1.073 190 N CA 0.986 54.039 53.050 0.004 0.000 0.885 190 N CB 1.792 40.288 38.487 0.015 0.000 1.421 190 N HN 1.784 nan 8.380 nan 0.000 0.503 191 G N 3.356 112.172 108.800 0.026 0.000 2.629 191 G HA2 -0.333 3.627 3.960 0.001 0.000 0.313 191 G HA3 -0.333 3.627 3.960 0.001 0.000 0.313 191 G C 0.347 175.222 174.900 -0.041 0.000 1.217 191 G CA 0.300 45.368 45.100 -0.053 0.000 0.994 191 G HN 0.780 nan 8.290 nan 0.000 0.549 192 H N -0.134 119.035 119.070 0.165 0.000 2.517 192 H HA 0.366 4.923 4.556 0.001 0.000 0.282 192 H C 0.567 176.070 175.328 0.291 0.000 1.023 192 H CA 0.479 56.669 56.048 0.237 0.000 1.169 192 H CB 0.291 30.126 29.762 0.121 0.000 1.454 192 H HN 0.284 nan 8.280 nan 0.000 0.556 193 L N 1.248 122.618 121.223 0.246 0.000 2.272 193 L HA 0.239 4.580 4.340 0.001 0.000 0.289 193 L C -0.702 176.032 176.870 -0.227 0.000 1.032 193 L CA -0.750 54.132 54.840 0.070 0.000 0.810 193 L CB 0.646 42.728 42.059 0.039 0.000 1.205 193 L HN -0.052 nan 8.230 nan 0.000 0.422 197 E N 1.639 121.457 120.200 -0.637 0.000 2.204 197 E HA 0.085 4.435 4.350 0.001 0.000 0.194 197 E C 1.947 177.797 176.600 -1.249 0.000 0.989 197 E CA 1.506 57.370 56.400 -0.893 0.000 0.824 197 E CB -0.395 28.738 29.700 -0.945 0.000 0.756 197 E HN 0.526 nan 8.360 nan 0.000 0.477 198 A N 0.323 122.643 122.820 -0.834 0.000 2.016 198 A HA -0.050 4.270 4.320 0.001 0.000 0.217 198 A C 2.073 179.543 177.584 -0.191 0.000 1.162 198 A CA 0.616 52.406 52.037 -0.412 0.000 0.662 198 A CB -0.403 18.465 19.000 -0.221 0.000 0.812 198 A HN 0.168 nan 8.150 nan 0.000 0.450 199 I N -0.918 119.491 120.570 -0.268 0.000 2.202 199 I HA -0.255 3.915 4.170 0.001 0.000 0.242 199 I C 2.698 178.750 176.117 -0.107 0.000 1.091 199 I CA 1.666 62.883 61.300 -0.139 0.000 1.368 199 I CB -0.242 37.677 38.000 -0.134 0.000 1.058 199 I HN 0.327 nan 8.210 nan 0.000 0.410 200 Q N 0.446 120.122 119.800 -0.207 0.000 2.119 200 Q HA -0.194 4.147 4.340 0.001 0.000 0.201 200 Q C 1.947 177.936 176.000 -0.019 0.000 0.972 200 Q CA 1.778 57.499 55.803 -0.136 0.000 0.847 200 Q CB -0.202 28.414 28.738 -0.202 0.000 0.903 200 Q HN 0.420 nan 8.270 nan 0.000 0.433 201 W N -0.482 120.770 121.300 -0.080 0.000 2.355 201 W HA -0.169 4.491 4.660 0.001 0.000 0.309 201 W C 2.466 178.923 176.519 -0.104 0.000 1.206 201 W CA 0.619 57.884 57.345 -0.133 0.000 1.284 201 W CB -1.451 27.991 29.460 -0.030 0.000 1.145 201 W HN 0.222 nan 8.180 nan 0.000 0.502 202 C N 0.036 119.462 119.300 0.209 0.000 2.413 202 C HA -0.186 4.274 4.460 0.001 0.000 0.276 202 C C 2.884 177.931 174.990 0.095 0.000 1.248 202 C CA 0.681 59.789 59.018 0.150 0.000 1.742 202 C CB -1.460 26.359 27.740 0.131 0.000 2.017 202 C HN 0.234 nan 8.230 nan 0.000 0.481 203 L N 0.627 121.888 121.223 0.063 0.000 2.083 203 L HA -0.153 4.187 4.340 0.001 0.000 0.209 203 L C 2.078 178.969 176.870 0.036 0.000 1.083 203 L CA 1.456 56.323 54.840 0.044 0.000 0.752 203 L CB -0.619 41.453 42.059 0.022 0.000 0.899 203 L HN 0.366 nan 8.230 nan 0.000 0.433 204 D N -0.347 120.065 120.400 0.020 0.000 2.289 204 D HA -0.070 4.571 4.640 0.001 0.000 0.207 204 D C 1.703 177.986 176.300 -0.028 0.000 0.966 204 D CA 0.975 54.967 54.000 -0.013 0.000 0.868 204 D CB 0.210 40.982 40.800 -0.046 0.000 0.943 204 D HN 0.280 nan 8.370 nan 0.000 0.514 205 K N -0.234 120.153 120.400 -0.022 0.000 2.402 205 K HA 0.094 4.415 4.320 0.001 0.000 0.204 205 K C -0.179 176.525 176.600 0.173 0.000 1.056 205 K CA -0.175 56.104 56.287 -0.012 0.000 1.069 205 K CB 0.746 33.047 32.500 -0.331 0.000 0.888 205 K HN -0.183 nan 8.250 nan 0.000 0.546 206 N N 1.356 120.141 118.700 0.142 0.000 2.806 206 N HA -0.141 4.600 4.740 0.001 0.000 0.248 206 N C -1.394 174.242 175.510 0.210 0.000 1.081 206 N CA 0.459 53.607 53.050 0.163 0.000 0.680 206 N CB -1.351 37.235 38.487 0.165 0.000 0.941 206 N HN 0.125 nan 8.380 nan 0.000 0.554 207 L N -0.666 120.682 121.223 0.207 0.000 2.286 207 L HA 0.630 4.970 4.340 0.001 0.000 0.265 207 L C 1.225 178.221 176.870 0.210 0.000 1.012 207 L CA -0.942 54.046 54.840 0.246 0.000 0.818 207 L CB 1.637 43.862 42.059 0.276 0.000 1.337 207 L HN 0.025 nan 8.230 nan 0.000 0.438 211 G N 2.805 111.590 108.800 -0.026 0.000 2.609 211 G HA2 0.770 4.730 3.960 0.001 0.000 0.308 211 G HA3 0.770 4.730 3.960 0.001 0.000 0.308 211 G C -0.610 174.307 174.900 0.027 0.000 1.369 211 G CA -0.384 44.714 45.100 -0.004 0.000 0.958 211 G HN 0.783 nan 8.290 nan 0.000 0.499 212 T N -1.606 112.986 114.554 0.065 0.000 2.865 212 T HA 0.624 4.975 4.350 0.001 0.000 0.294 212 T C 1.289 176.020 174.700 0.052 0.000 1.119 212 T CA 0.236 62.390 62.100 0.090 0.000 1.007 212 T CB 1.625 70.638 68.868 0.241 0.000 1.225 212 T HN 0.799 nan 8.240 nan 0.000 0.515 213 S N -0.219 115.506 115.700 0.041 0.000 2.421 213 S HA 0.096 4.567 4.470 0.001 0.000 0.224 213 S C 0.922 175.528 174.600 0.009 0.000 1.035 213 S CA 1.051 59.285 58.200 0.055 0.000 0.953 213 S CB -0.764 62.489 63.200 0.089 0.000 0.810 213 S HN 1.001 nan 8.310 nan 0.000 0.497 214 D N 0.340 120.692 120.400 -0.080 0.000 2.772 214 D HA -0.173 4.467 4.640 0.001 0.000 0.233 214 D C -0.455 175.923 176.300 0.130 0.000 1.143 214 D CA 0.294 54.173 54.000 -0.200 0.000 0.700 214 D CB -1.915 38.656 40.800 -0.382 0.000 1.076 214 D HN 0.515 nan 8.370 nan 0.000 0.430 215 I N 0.890 121.543 120.570 0.138 0.000 2.668 215 I HA -0.009 4.162 4.170 0.001 0.000 0.285 215 I C 1.328 177.575 176.117 0.217 0.000 1.168 215 I CA 0.638 62.062 61.300 0.207 0.000 1.424 215 I CB 0.576 38.691 38.000 0.191 0.000 1.377 215 I HN 0.089 nan 8.210 nan 0.000 0.560 216 H N 4.012 123.174 119.070 0.152 0.000 2.501 216 H HA 0.284 4.840 4.556 0.001 0.000 0.281 216 H C 0.352 175.767 175.328 0.145 0.000 0.988 216 H CA 0.190 56.336 56.048 0.164 0.000 1.232 216 H CB 0.066 29.891 29.762 0.105 0.000 1.455 216 H HN 0.505 nan 8.280 nan 0.000 0.501 217 Q N 1.324 121.272 119.800 0.247 0.000 2.407 217 Q HA 0.213 4.553 4.340 0.001 0.000 0.214 217 Q C -2.190 173.912 176.000 0.171 0.000 1.043 217 Q CA -1.721 54.188 55.803 0.176 0.000 0.983 217 Q CB -0.172 28.643 28.738 0.128 0.000 1.211 217 Q HN 0.138 nan 8.270 nan 0.000 0.564 218 P HA -0.027 nan 4.420 nan 0.000 0.267 218 P C 0.776 178.191 177.300 0.192 0.000 1.200 218 P CA 0.006 63.200 63.100 0.157 0.000 0.772 218 P CB 0.395 32.176 31.700 0.134 0.000 0.855 219 I N 2.482 123.189 120.570 0.228 0.000 2.264 219 I HA -0.284 3.886 4.170 0.001 0.000 0.248 219 I C 1.796 178.174 176.117 0.436 0.000 1.111 219 I CA 1.949 63.452 61.300 0.338 0.000 1.382 219 I CB -0.530 37.672 38.000 0.337 0.000 1.060 219 I HN 0.333 nan 8.210 nan 0.000 0.418 220 Q N -0.776 119.255 119.800 0.386 0.000 2.291 220 Q HA -0.111 4.229 4.340 0.001 0.000 0.205 220 Q C 2.023 178.168 176.000 0.243 0.000 0.970 220 Q CA 1.820 57.880 55.803 0.427 0.000 0.876 220 Q CB -0.440 28.474 28.738 0.293 0.000 0.935 220 Q HN 0.427 nan 8.270 nan 0.000 0.455 221 T N 0.411 115.068 114.554 0.171 0.000 2.951 221 T HA -0.076 4.275 4.350 0.001 0.000 0.268 221 T C 0.563 175.279 174.700 0.026 0.000 1.073 221 T CA 1.313 63.468 62.100 0.091 0.000 1.134 221 T CB -0.034 68.885 68.868 0.085 0.000 0.884 221 T HN 0.209 nan 8.240 nan 0.000 0.479 222 D N -0.797 119.604 120.400 0.002 0.000 2.417 222 D HA 0.181 4.821 4.640 0.001 0.000 0.207 222 D C -0.663 175.350 176.300 -0.477 0.000 1.075 222 D CA 0.210 54.086 54.000 -0.207 0.000 0.851 222 D CB 0.416 41.040 40.800 -0.294 0.000 0.976 222 D HN 0.368 nan 8.370 nan 0.000 0.505 223 Y N 0.380 120.624 120.300 -0.093 0.000 2.361 223 Y HA 0.293 4.843 4.550 0.001 0.000 0.337 223 Y C -0.271 175.373 175.900 -0.427 0.000 0.965 223 Y CA -1.300 56.581 58.100 -0.365 0.000 1.091 223 Y CB 1.588 39.583 38.460 -0.776 0.000 1.182 223 Y HN -0.324 nan 8.280 nan 0.000 0.450 224 D N 3.268 123.546 120.400 -0.203 0.000 2.479 224 D HA 0.151 4.792 4.640 0.001 0.000 0.218 224 D C 0.168 176.409 176.300 -0.099 0.000 1.131 224 D CA -0.028 53.912 54.000 -0.101 0.000 0.916 224 D CB 0.104 40.855 40.800 -0.081 0.000 1.022 224 D HN 0.437 nan 8.370 nan 0.000 0.515 225 F N 1.664 121.660 119.950 0.077 0.000 2.451 225 F HA -0.011 4.516 4.527 0.001 0.000 0.299 225 F C 2.602 178.428 175.800 0.044 0.000 1.101 225 F CA 1.089 59.127 58.000 0.064 0.000 1.436 225 F CB -0.421 38.617 39.000 0.063 0.000 1.074 225 F HN 0.466 nan 8.300 nan 0.000 0.553 226 E N 0.976 121.286 120.200 0.182 0.000 2.204 226 E HA -0.154 4.197 4.350 0.001 0.000 0.194 226 E C 1.751 178.395 176.600 0.073 0.000 0.989 226 E CA 1.256 57.723 56.400 0.111 0.000 0.824 226 E CB -0.765 28.981 29.700 0.077 0.000 0.756 226 E HN 0.453 nan 8.360 nan 0.000 0.477 227 K N -1.323 119.105 120.400 0.046 0.000 2.387 227 K HA 0.317 4.637 4.320 0.001 0.000 0.198 227 K C 1.078 177.690 176.600 0.020 0.000 1.022 227 K CA 0.304 56.598 56.287 0.012 0.000 1.128 227 K CB 0.674 33.154 32.500 -0.034 0.000 0.853 227 K HN 0.434 nan 8.250 nan 0.000 0.523 228 G N 2.125 110.964 108.800 0.065 0.000 2.143 228 G HA2 -0.279 3.681 3.960 0.001 0.000 0.249 228 G HA3 -0.279 3.681 3.960 0.001 0.000 0.249 228 G C -0.281 174.665 174.900 0.077 0.000 0.981 228 G CA 0.016 45.173 45.100 0.095 0.000 0.665 228 G HN 0.417 nan 8.290 nan 0.000 0.528 229 E N 0.088 120.274 120.200 -0.023 0.000 2.392 229 E HA 0.521 4.872 4.350 0.001 0.000 0.259 229 E C 0.405 176.911 176.600 -0.156 0.000 1.108 229 E CA 0.159 56.473 56.400 -0.143 0.000 0.916 229 E CB 0.404 29.977 29.700 -0.210 0.000 0.989 229 E HN 0.844 nan 8.360 nan 0.000 0.432 230 H N -1.522 117.379 119.070 -0.281 0.000 2.961 230 H HA 0.359 4.915 4.556 0.001 0.000 0.371 230 H C -0.739 174.146 175.328 -0.738 0.000 1.190 230 H CA -1.414 54.429 56.048 -0.343 0.000 1.138 230 H CB 0.745 30.416 29.762 -0.152 0.000 1.816 230 H HN 0.472 nan 8.280 nan 0.000 0.551 231 R N 1.794 121.795 120.500 -0.832 0.000 2.623 231 R HA 0.214 4.555 4.340 0.001 0.000 0.271 231 R C -0.755 175.239 176.300 -0.510 0.000 1.043 231 R CA -0.057 55.352 56.100 -1.151 0.000 1.083 231 R CB 0.267 30.225 30.300 -0.570 0.000 0.974 231 R HN 0.687 nan 8.270 nan 0.000 0.436 235 F N 2.225 122.026 119.950 -0.248 0.000 2.424 235 F HA 0.571 5.099 4.527 0.001 0.000 0.356 235 F C 0.336 175.691 175.800 -0.743 0.000 1.110 235 F CA -1.393 56.309 58.000 -0.497 0.000 1.161 235 F CB 0.957 39.585 39.000 -0.619 0.000 1.115 235 F HN 0.210 nan 8.300 nan 0.000 0.507 236 V N 5.284 124.922 119.914 -0.460 0.000 2.378 236 V HA 0.322 4.442 4.120 0.001 0.000 0.288 236 V C -0.622 175.193 176.094 -0.465 0.000 1.016 236 V CA -0.821 61.240 62.300 -0.398 0.000 0.840 236 V CB 1.027 32.816 31.823 -0.056 0.000 0.994 236 V HN 0.352 nan 8.190 nan 0.000 0.431 237 F N 3.830 123.775 119.950 -0.008 0.000 2.334 237 F HA 0.736 5.263 4.527 0.001 0.000 0.365 237 F C 0.713 176.509 175.800 -0.008 0.000 1.124 237 F CA -0.431 57.545 58.000 -0.040 0.000 1.166 237 F CB 0.776 39.660 39.000 -0.193 0.000 1.355 237 F HN 0.540 nan 8.300 nan 0.000 0.532 238 A N 2.980 125.964 122.820 0.274 0.000 2.330 238 A HA 0.660 4.981 4.320 0.001 0.000 0.329 238 A C 0.998 178.795 177.584 0.354 0.000 1.135 238 A CA -0.713 51.488 52.037 0.273 0.000 0.817 238 A CB 1.297 20.386 19.000 0.148 0.000 1.269 238 A HN 0.524 nan 8.150 nan 0.000 0.469 239 K N 0.064 120.614 120.400 0.250 0.000 2.379 239 K HA 0.100 4.421 4.320 0.001 0.000 0.194 239 K C -0.052 176.594 176.600 0.076 0.000 1.031 239 K CA 0.892 57.254 56.287 0.124 0.000 1.037 239 K CB 0.242 32.790 32.500 0.079 0.000 0.824 239 K HN 0.884 nan 8.250 nan 0.000 0.516 240 E N -0.939 119.314 120.200 0.088 0.000 2.388 240 E HA 0.223 4.573 4.350 0.001 0.000 0.280 240 E C -1.059 175.585 176.600 0.072 0.000 1.019 240 E CA -0.842 55.597 56.400 0.066 0.000 0.806 240 E CB 1.123 30.851 29.700 0.047 0.000 1.246 240 E HN -0.187 nan 8.360 nan 0.000 0.443 241 R N 2.128 122.666 120.500 0.063 0.000 3.266 241 R HA 0.244 4.584 4.340 0.001 0.000 0.224 241 R C -1.075 175.265 176.300 0.067 0.000 1.525 241 R CA 0.364 56.503 56.100 0.065 0.000 1.364 241 R CB -0.205 30.128 30.300 0.053 0.000 1.276 241 R HN 0.599 nan 8.270 nan 0.000 0.660 242 S N 0.590 116.338 115.700 0.080 0.000 2.596 242 S HA 0.219 4.689 4.470 0.001 0.000 0.270 242 S C 0.796 175.469 174.600 0.122 0.000 1.155 242 S CA -1.039 57.213 58.200 0.087 0.000 0.827 242 S CB 1.076 64.316 63.200 0.066 0.000 1.130 242 S HN 0.333 nan 8.310 nan 0.000 0.467 243 L N 1.042 122.359 121.223 0.157 0.000 2.081 243 L HA -0.164 4.177 4.340 0.001 0.000 0.212 243 L C 2.990 179.940 176.870 0.132 0.000 1.080 243 L CA 2.029 57.028 54.840 0.266 0.000 0.754 243 L CB -0.436 41.806 42.059 0.306 0.000 0.893 243 L HN 0.898 nan 8.230 nan 0.000 0.433 244 Q N -0.137 119.687 119.800 0.040 0.000 2.083 244 Q HA -0.140 4.200 4.340 0.001 0.000 0.198 244 Q C 2.182 178.153 176.000 -0.049 0.000 0.969 244 Q CA 1.490 57.260 55.803 -0.055 0.000 0.838 244 Q CB -0.171 28.556 28.738 -0.017 0.000 0.900 244 Q HN 0.498 nan 8.270 nan 0.000 0.436 245 G N 1.248 110.058 108.800 0.017 0.000 2.418 245 G HA2 -0.233 3.727 3.960 0.001 0.000 0.217 245 G HA3 -0.233 3.727 3.960 0.001 0.000 0.217 245 G C 1.412 176.335 174.900 0.038 0.000 1.158 245 G CA 0.866 45.989 45.100 0.039 0.000 0.771 245 G HN 0.362 nan 8.290 nan 0.000 0.545 246 I N 0.102 120.714 120.570 0.071 0.000 2.252 246 I HA -0.112 4.058 4.170 0.001 0.000 0.245 246 I C 2.817 178.916 176.117 -0.031 0.000 1.102 246 I CA 1.117 62.485 61.300 0.113 0.000 1.385 246 I CB -0.165 38.019 38.000 0.307 0.000 1.064 246 I HN 0.092 nan 8.210 nan 0.000 0.414 247 R N 1.477 121.832 120.500 -0.242 0.000 2.081 247 R HA -0.212 4.128 4.340 0.001 0.000 0.235 247 R C 2.207 178.330 176.300 -0.295 0.000 1.131 247 R CA 1.681 57.448 56.100 -0.555 0.000 0.960 247 R CB -0.640 29.097 30.300 -0.940 0.000 0.856 247 R HN 0.275 nan 8.270 nan 0.000 0.436 248 E N 0.148 120.246 120.200 -0.170 0.000 2.153 248 E HA -0.125 4.226 4.350 0.001 0.000 0.194 248 E C 1.530 178.106 176.600 -0.040 0.000 0.988 248 E CA 1.361 57.715 56.400 -0.078 0.000 0.811 248 E CB -0.093 29.593 29.700 -0.023 0.000 0.746 248 E HN 0.412 nan 8.360 nan 0.000 0.466 249 A N 1.055 123.851 122.820 -0.041 0.000 1.897 249 A HA -0.057 4.263 4.320 0.001 0.000 0.215 249 A C 2.439 179.986 177.584 -0.062 0.000 1.181 249 A CA 0.904 52.929 52.037 -0.019 0.000 0.620 249 A CB -0.577 18.424 19.000 0.002 0.000 0.821 249 A HN 0.285 nan 8.150 nan 0.000 0.443 250 L N -0.443 120.677 121.223 -0.172 0.000 2.093 250 L HA -0.165 4.176 4.340 0.001 0.000 0.208 250 L C 1.846 178.679 176.870 -0.061 0.000 1.085 250 L CA 1.275 55.928 54.840 -0.313 0.000 0.755 250 L CB -0.645 40.855 42.059 -0.931 0.000 0.904 250 L HN 0.278 nan 8.230 nan 0.000 0.435 251 D N -0.002 120.377 120.400 -0.034 0.000 2.218 251 D HA -0.128 4.512 4.640 0.001 0.000 0.204 251 D C 1.379 177.741 176.300 0.104 0.000 0.976 251 D CA 1.023 55.080 54.000 0.095 0.000 0.853 251 D CB -0.083 40.723 40.800 0.010 0.000 0.939 251 D HN 0.339 nan 8.370 nan 0.000 0.481 252 N N -0.072 118.667 118.700 0.065 0.000 2.200 252 N HA 0.119 4.859 4.740 0.001 0.000 0.224 252 N C -0.269 175.284 175.510 0.073 0.000 1.179 252 N CA -0.076 53.016 53.050 0.070 0.000 0.877 252 N CB 1.059 39.578 38.487 0.054 0.000 1.072 252 N HN 0.068 nan 8.380 nan 0.000 0.519 253 R N 0.177 120.730 120.500 0.087 0.000 3.776 253 R HA -0.150 4.191 4.340 0.001 0.000 0.312 253 R C 0.015 176.360 176.300 0.075 0.000 1.181 253 R CA 0.388 56.545 56.100 0.096 0.000 0.836 253 R CB -1.875 28.492 30.300 0.111 0.000 1.324 253 R HN 0.128 nan 8.270 nan 0.000 0.501 254 R N 1.920 122.452 120.500 0.054 0.000 3.701 254 R HA 0.079 4.420 4.340 0.001 0.000 0.210 254 R C -0.137 176.246 176.300 0.139 0.000 1.598 254 R CA 0.654 56.811 56.100 0.094 0.000 1.427 254 R CB 0.318 30.613 30.300 -0.009 0.000 1.339 254 R HN 0.294 nan 8.270 nan 0.000 0.720 255 T N -2.250 112.388 114.554 0.139 0.000 2.896 255 T HA 0.794 5.144 4.350 0.001 0.000 0.297 255 T C -0.936 173.824 174.700 0.099 0.000 1.108 255 T CA -0.923 61.193 62.100 0.026 0.000 1.004 255 T CB 2.261 71.126 68.868 -0.005 0.000 1.159 255 T HN 0.201 nan 8.240 nan 0.000 0.499 256 A N 0.798 123.608 122.820 -0.017 0.000 2.455 256 A HA 0.897 5.218 4.320 0.001 0.000 0.300 256 A C -0.252 177.233 177.584 -0.166 0.000 1.040 256 A CA -0.728 51.279 52.037 -0.050 0.000 0.697 256 A CB 1.322 20.300 19.000 -0.037 0.000 1.265 256 A HN 1.618 nan 8.150 nan 0.000 0.407 257 A N 1.325 124.070 122.820 -0.125 0.000 2.276 257 A HA 0.565 4.885 4.320 0.001 0.000 0.300 257 A C -1.000 176.520 177.584 -0.107 0.000 1.235 257 A CA -0.234 51.735 52.037 -0.113 0.000 0.867 257 A CB 0.018 18.995 19.000 -0.038 0.000 1.137 257 A HN 1.248 nan 8.150 nan 0.000 0.527 258 Y N 3.402 123.480 120.300 -0.370 0.000 2.434 258 Y HA 0.554 5.105 4.550 0.001 0.000 0.341 258 Y C -1.525 174.423 175.900 0.079 0.000 0.965 258 Y CA -1.758 56.142 58.100 -0.333 0.000 1.205 258 Y CB 0.730 38.675 38.460 -0.859 0.000 1.121 258 Y HN 0.527 nan 8.280 nan 0.000 0.507 259 F N 7.177 127.070 119.950 -0.095 0.000 2.553 259 F HA 0.429 4.957 4.527 0.001 0.000 0.335 259 F C 0.224 175.980 175.800 -0.074 0.000 1.148 259 F CA -0.494 57.409 58.000 -0.162 0.000 0.963 259 F CB 0.402 39.300 39.000 -0.169 0.000 1.217 259 F HN 0.896 nan 8.300 nan 0.000 0.441 260 H N 2.529 121.087 119.070 -0.854 0.000 1.452 260 H HA -0.302 4.255 4.556 0.001 0.000 0.090 260 H C 0.582 175.854 175.328 -0.093 0.000 0.968 260 H CA 1.427 57.113 56.048 -0.604 0.000 1.901 260 H CB -0.332 28.958 29.762 -0.786 0.000 2.257 260 H HN 0.723 nan 8.280 nan 0.000 0.961 261 E N 1.224 121.498 120.200 0.123 0.000 2.479 261 E HA 0.167 4.518 4.350 0.001 0.000 0.193 261 E C -0.088 176.674 176.600 0.271 0.000 1.049 261 E CA -0.061 56.467 56.400 0.214 0.000 0.870 261 E CB 0.256 30.040 29.700 0.140 0.000 0.944 261 E HN 0.138 nan 8.360 nan 0.000 0.492 262 L N 1.553 122.908 121.223 0.220 0.000 2.334 262 L HA 0.354 4.694 4.340 0.001 0.000 0.277 262 L C -0.468 176.541 176.870 0.232 0.000 1.075 262 L CA -0.822 54.141 54.840 0.206 0.000 0.804 262 L CB 0.919 43.032 42.059 0.089 0.000 1.174 262 L HN -0.006 nan 8.230 nan 0.000 0.438 263 L N 4.297 125.573 121.223 0.089 0.000 2.325 263 L HA 0.578 4.919 4.340 0.001 0.000 0.281 263 L C -0.759 176.017 176.870 -0.156 0.000 1.004 263 L CA 0.018 54.773 54.840 -0.142 0.000 0.823 263 L CB 1.406 43.139 42.059 -0.542 0.000 1.236 263 L HN 0.364 nan 8.230 nan 0.000 0.415 264 I N 4.877 125.395 120.570 -0.085 0.000 2.406 264 I HA 0.873 5.044 4.170 0.001 0.000 0.290 264 I C 0.407 176.502 176.117 -0.037 0.000 0.999 264 I CA -0.170 61.118 61.300 -0.020 0.000 1.124 264 I CB 1.746 39.776 38.000 0.050 0.000 1.289 264 I HN 0.712 nan 8.210 nan 0.000 0.441 265 G N 4.482 113.276 108.800 -0.010 0.000 2.451 265 G HA2 0.393 4.354 3.960 0.001 0.000 0.292 265 G HA3 0.393 4.354 3.960 0.001 0.000 0.292 265 G C -1.375 173.547 174.900 0.038 0.000 1.427 265 G CA -1.093 44.016 45.100 0.014 0.000 0.792 265 G HN 0.413 nan 8.290 nan 0.000 0.498 266 R N -0.017 120.513 120.500 0.050 0.000 2.694 266 R HA 0.176 4.517 4.340 0.001 0.000 0.268 266 R C 1.323 177.660 176.300 0.063 0.000 1.061 266 R CA 0.030 56.162 56.100 0.054 0.000 1.133 266 R CB 1.044 31.377 30.300 0.054 0.000 1.020 266 R HN 0.803 nan 8.270 nan 0.000 0.475 267 E N 1.445 121.685 120.200 0.067 0.000 2.204 267 E HA -0.219 4.131 4.350 0.001 0.000 0.195 267 E C 0.770 177.422 176.600 0.086 0.000 0.990 267 E CA 1.603 58.054 56.400 0.085 0.000 0.821 267 E CB 0.115 29.859 29.700 0.073 0.000 0.750 267 E HN 0.623 nan 8.360 nan 0.000 0.477 268 D N -0.106 120.332 120.400 0.063 0.000 2.371 268 D HA -0.140 4.500 4.640 0.001 0.000 0.221 268 D C 1.720 178.044 176.300 0.039 0.000 0.986 268 D CA 0.516 54.548 54.000 0.053 0.000 0.899 268 D CB -0.034 40.791 40.800 0.042 0.000 0.902 268 D HN 0.359 nan 8.370 nan 0.000 0.530 269 L N -1.038 120.206 121.223 0.034 0.000 2.526 269 L HA 0.100 4.440 4.340 0.001 0.000 0.210 269 L C 1.926 178.826 176.870 0.051 0.000 1.048 269 L CA -0.156 54.665 54.840 -0.032 0.000 0.852 269 L CB -0.002 42.022 42.059 -0.058 0.000 1.128 269 L HN -0.055 nan 8.230 nan 0.000 0.482 270 L N 0.384 121.679 121.223 0.119 0.000 2.141 270 L HA -0.115 4.226 4.340 0.001 0.000 0.209 270 L C 2.625 179.741 176.870 0.410 0.000 1.094 270 L CA 1.603 56.594 54.840 0.251 0.000 0.763 270 L CB -0.775 41.407 42.059 0.205 0.000 0.908 270 L HN 0.175 nan 8.230 nan 0.000 0.437 271 R N 0.073 120.751 120.500 0.296 0.000 2.070 271 R HA -0.112 4.229 4.340 0.001 0.000 0.233 271 R C -0.576 175.946 176.300 0.369 0.000 1.137 271 R CA 1.713 58.019 56.100 0.342 0.000 0.945 271 R CB -1.178 29.256 30.300 0.224 0.000 0.845 271 R HN 0.257 nan 8.270 nan 0.000 0.430 272 P HA -0.126 nan 4.420 nan 0.000 0.221 272 P C 0.988 178.404 177.300 0.192 0.000 1.150 272 P CA 0.963 64.177 63.100 0.189 0.000 0.800 272 P CB -0.170 31.593 31.700 0.105 0.000 0.787 273 F N -0.094 119.927 119.950 0.118 0.000 2.113 273 F HA -0.104 4.423 4.527 0.001 0.000 0.297 273 F C 2.203 178.163 175.800 0.266 0.000 1.103 273 F CA 1.049 59.127 58.000 0.131 0.000 1.248 273 F CB -0.882 38.188 39.000 0.117 0.000 0.999 273 F HN -0.246 nan 8.300 nan 0.000 0.475 274 F N 1.357 121.507 119.950 0.333 0.000 2.161 274 F HA -0.196 4.331 4.527 0.001 0.000 0.300 274 F C 2.548 178.282 175.800 -0.111 0.000 1.089 274 F CA 1.977 60.023 58.000 0.076 0.000 1.282 274 F CB -0.676 38.288 39.000 -0.059 0.000 1.010 274 F HN 0.042 nan 8.300 nan 0.000 0.485 275 E N 0.708 120.895 120.200 -0.022 0.000 2.153 275 E HA -0.206 4.144 4.350 0.001 0.000 0.194 275 E C 1.852 178.336 176.600 -0.194 0.000 0.988 275 E CA 1.137 57.494 56.400 -0.072 0.000 0.811 275 E CB -0.131 29.667 29.700 0.164 0.000 0.746 275 E HN 0.331 nan 8.360 nan 0.000 0.466 276 K N -0.302 119.973 120.400 -0.210 0.000 2.365 276 K HA 0.029 4.349 4.320 0.001 0.000 0.197 276 K C 2.088 178.485 176.600 -0.338 0.000 1.042 276 K CA 0.392 56.530 56.287 -0.248 0.000 0.987 276 K CB -0.222 32.119 32.500 -0.265 0.000 0.779 276 K HN 0.213 nan 8.250 nan 0.000 0.484 277 C N 1.034 120.071 119.300 -0.437 0.000 2.495 277 C HA 0.065 4.525 4.460 0.001 0.000 0.275 277 C C 1.159 175.914 174.990 -0.391 0.000 1.392 277 C CA -0.398 58.374 59.018 -0.411 0.000 1.766 277 C CB -0.363 27.162 27.740 -0.358 0.000 1.933 277 C HN 0.140 nan 8.230 nan 0.000 0.519 278 V N -0.574 119.053 119.914 -0.479 0.000 2.540 278 V HA 0.520 4.640 4.120 0.001 0.000 0.302 278 V C -0.731 175.215 176.094 -0.245 0.000 1.035 278 V CA -0.846 61.219 62.300 -0.390 0.000 0.873 278 V CB 1.642 33.127 31.823 -0.564 0.000 0.992 278 V HN 0.220 nan 8.190 nan 0.000 0.428 279 K N 5.291 125.599 120.400 -0.152 0.000 2.347 279 K HA 0.621 4.941 4.320 0.001 0.000 0.262 279 K C -1.043 175.524 176.600 -0.056 0.000 1.052 279 K CA -0.588 55.645 56.287 -0.089 0.000 0.946 279 K CB 0.794 33.254 32.500 -0.067 0.000 1.220 279 K HN 0.859 nan 8.250 nan 0.000 0.450 280 I N 4.030 124.578 120.570 -0.035 0.000 2.336 280 I HA 0.246 4.417 4.170 0.001 0.000 0.292 280 I C -0.330 175.794 176.117 0.012 0.000 0.991 280 I CA -0.559 60.742 61.300 0.002 0.000 1.227 280 I CB 1.485 39.509 38.000 0.041 0.000 1.366 280 I HN 0.572 nan 8.210 nan 0.000 0.466 281 E N 4.810 125.019 120.200 0.015 0.000 2.314 281 E HA 0.315 4.665 4.350 0.001 0.000 0.272 281 E C -1.214 175.398 176.600 0.020 0.000 0.884 281 E CA -0.896 55.513 56.400 0.015 0.000 0.753 281 E CB 2.645 32.348 29.700 0.005 0.000 1.213 281 E HN 0.508 nan 8.360 nan 0.000 0.432 282 E N 2.191 122.404 120.200 0.022 0.000 2.152 282 E HA 0.145 4.495 4.350 0.001 0.000 0.285 282 E C -0.115 176.493 176.600 0.015 0.000 1.043 282 E CA -0.197 56.217 56.400 0.023 0.000 0.839 282 E CB 0.918 30.636 29.700 0.031 0.000 1.069 282 E HN 0.345 nan 8.360 nan 0.000 0.399 283 V N 3.090 123.010 119.914 0.010 0.000 2.992 283 V HA 0.084 4.204 4.120 0.001 0.000 0.250 283 V C 0.574 176.671 176.094 0.004 0.000 1.090 283 V CA 0.902 63.205 62.300 0.005 0.000 1.101 283 V CB 0.571 32.394 31.823 0.001 0.000 0.743 283 V HN 0.648 nan 8.190 nan 0.000 0.468 284 S N -0.362 115.340 115.700 0.004 0.000 2.597 284 S HA 0.637 5.107 4.470 0.001 0.000 0.274 284 S C -1.273 173.327 174.600 0.001 0.000 1.132 284 S CA -0.792 57.410 58.200 0.003 0.000 0.835 284 S CB 1.952 65.149 63.200 -0.005 0.000 1.092 284 S HN 0.351 nan 8.310 nan 0.000 0.457 285 R N 1.734 122.241 120.500 0.012 0.000 2.566 285 R HA 0.599 4.940 4.340 0.001 0.000 0.271 285 R C -1.351 174.972 176.300 0.038 0.000 1.071 285 R CA -0.365 55.752 56.100 0.027 0.000 0.915 285 R CB 1.120 31.463 30.300 0.072 0.000 1.228 285 R HN 0.947 nan 8.270 nan 0.000 0.449 286 N N 0.821 119.547 118.700 0.042 0.000 3.418 286 N HA 0.206 4.946 4.740 0.001 0.000 0.316 286 N C 0.231 175.822 175.510 0.134 0.000 1.601 286 N CA -0.048 53.042 53.050 0.066 0.000 0.805 286 N CB 0.182 38.689 38.487 0.032 0.000 1.873 286 N HN 0.417 nan 8.380 nan 0.000 0.615 287 E N -1.046 119.227 120.200 0.121 0.000 2.274 287 E HA -0.057 4.294 4.350 0.001 0.000 0.194 287 E C 1.341 178.076 176.600 0.225 0.000 0.996 287 E CA 1.269 57.772 56.400 0.171 0.000 0.840 287 E CB -0.787 28.973 29.700 0.100 0.000 0.772 287 E HN 0.610 nan 8.360 nan 0.000 0.491 288 Q N -1.280 118.586 119.800 0.110 0.000 2.392 288 Q HA 0.427 4.767 4.340 0.001 0.000 0.203 288 Q C 0.941 176.856 176.000 -0.143 0.000 0.917 288 Q CA 0.712 56.540 55.803 0.043 0.000 0.939 288 Q CB 1.422 30.163 28.738 0.005 0.000 1.063 288 Q HN 0.656 nan 8.270 nan 0.000 0.516 289 G N -1.628 106.952 108.800 -0.368 0.000 2.320 289 G HA2 0.134 4.094 3.960 0.001 0.000 0.274 289 G HA3 0.134 4.094 3.960 0.001 0.000 0.274 289 G C -1.728 172.760 174.900 -0.688 0.000 1.324 289 G CA -0.681 43.674 45.100 -1.241 0.000 0.957 289 G HN -0.096 nan 8.290 nan 0.000 0.481 290 V N 0.012 119.556 119.914 -0.616 0.000 2.823 290 V HA 0.778 4.898 4.120 0.001 0.000 0.312 290 V C -0.069 175.941 176.094 -0.140 0.000 1.072 290 V CA -0.524 61.639 62.300 -0.230 0.000 0.937 290 V CB 2.054 33.820 31.823 -0.094 0.000 1.013 290 V HN 0.962 nan 8.190 nan 0.000 0.430 291 T N 5.543 120.057 114.554 -0.066 0.000 2.770 291 T HA 0.672 5.022 4.350 0.001 0.000 0.283 291 T C -0.442 174.255 174.700 -0.005 0.000 0.988 291 T CA -0.234 61.847 62.100 -0.031 0.000 0.957 291 T CB 0.713 69.568 68.868 -0.023 0.000 0.930 291 T HN 0.334 nan 8.240 nan 0.000 0.443 292 L N 2.488 123.718 121.223 0.011 0.000 2.334 292 L HA 0.732 5.072 4.340 0.001 0.000 0.270 292 L C 0.461 177.348 176.870 0.029 0.000 1.018 292 L CA -0.951 53.905 54.840 0.026 0.000 0.811 292 L CB 1.880 43.964 42.059 0.042 0.000 1.271 292 L HN 0.652 nan 8.230 nan 0.000 0.443 293 S N 2.113 117.828 115.700 0.025 0.000 2.473 293 S HA 0.734 5.205 4.470 0.001 0.000 0.307 293 S C -0.856 173.760 174.600 0.027 0.000 1.094 293 S CA -0.642 57.573 58.200 0.025 0.000 1.070 293 S CB 1.043 64.247 63.200 0.007 0.000 1.019 293 S HN 0.465 nan 8.310 nan 0.000 0.480 294 I N 3.387 123.985 120.570 0.046 0.000 2.439 294 I HA 0.306 4.476 4.170 0.001 0.000 0.283 294 I C -0.431 175.723 176.117 0.061 0.000 1.023 294 I CA -0.456 60.861 61.300 0.030 0.000 1.100 294 I CB 2.135 40.139 38.000 0.007 0.000 1.238 294 I HN 0.591 nan 8.210 nan 0.000 0.445 295 T N 3.962 118.518 114.554 0.003 0.000 2.794 295 T HA 0.234 4.585 4.350 0.001 0.000 0.280 295 T C -0.037 174.633 174.700 -0.050 0.000 0.987 295 T CA -0.566 61.531 62.100 -0.004 0.000 0.993 295 T CB 1.085 69.936 68.868 -0.029 0.000 0.939 295 T HN 0.396 nan 8.240 nan 0.000 0.449 296 N N 2.910 121.594 118.700 -0.026 0.000 2.437 296 N HA 0.130 4.870 4.740 0.001 0.000 0.243 296 N C 0.674 176.105 175.510 -0.131 0.000 1.041 296 N CA -0.750 52.240 53.050 -0.099 0.000 0.940 296 N CB 0.866 39.315 38.487 -0.062 0.000 1.133 296 N HN 0.481 nan 8.380 nan 0.000 0.506 297 V N 1.378 121.206 119.914 -0.143 0.000 3.415 297 V HA 0.281 4.402 4.120 0.001 0.000 0.325 297 V C 0.622 176.627 176.094 -0.149 0.000 1.313 297 V CA 0.282 62.531 62.300 -0.084 0.000 1.228 297 V CB -1.290 30.495 31.823 -0.064 0.000 1.131 297 V HN 0.670 nan 8.190 nan 0.000 0.433 298 T N -4.122 110.218 114.554 -0.357 0.000 2.858 298 T HA 0.479 4.830 4.350 0.001 0.000 0.285 298 T C 0.142 174.469 174.700 -0.622 0.000 1.052 298 T CA -0.123 61.773 62.100 -0.340 0.000 1.009 298 T CB 2.035 70.801 68.868 -0.169 0.000 1.241 298 T HN 0.069 nan 8.240 nan 0.000 0.542 299 D N 0.076 120.364 120.400 -0.187 0.000 2.349 299 D HA 0.244 4.885 4.640 0.001 0.000 0.215 299 D C 0.387 176.698 176.300 0.020 0.000 1.016 299 D CA 0.308 54.301 54.000 -0.013 0.000 0.870 299 D CB -0.113 40.766 40.800 0.131 0.000 0.917 299 D HN 0.436 nan 8.370 nan 0.000 0.524 300 L N 0.744 121.970 121.223 0.005 0.000 2.312 300 L HA 0.280 4.620 4.340 0.001 0.000 0.281 300 L C 0.393 177.318 176.870 0.092 0.000 1.070 300 L CA -0.759 54.147 54.840 0.110 0.000 0.805 300 L CB 1.926 44.096 42.059 0.186 0.000 1.174 300 L HN -0.251 nan 8.230 nan 0.000 0.434 301 V N 5.155 125.150 119.914 0.135 0.000 2.649 301 V HA 0.359 4.479 4.120 0.001 0.000 0.292 301 V C -0.121 176.035 176.094 0.103 0.000 1.055 301 V CA -0.206 62.147 62.300 0.088 0.000 1.023 301 V CB 1.275 33.148 31.823 0.083 0.000 0.992 301 V HN 0.511 nan 8.190 nan 0.000 0.480 302 L N 7.055 128.287 121.223 0.015 0.000 2.356 302 L HA 0.611 4.952 4.340 0.001 0.000 0.277 302 L C -0.383 176.428 176.870 -0.097 0.000 0.996 302 L CA -0.624 54.198 54.840 -0.029 0.000 0.822 302 L CB 1.809 43.841 42.059 -0.044 0.000 1.256 302 L HN 0.519 nan 8.230 nan 0.000 0.413 303 K N 5.113 125.464 120.400 -0.080 0.000 2.307 303 K HA 0.664 4.984 4.320 0.001 0.000 0.263 303 K C -1.205 175.329 176.600 -0.110 0.000 0.973 303 K CA -0.503 55.725 56.287 -0.099 0.000 0.846 303 K CB 2.039 34.521 32.500 -0.029 0.000 1.100 303 K HN 0.441 nan 8.250 nan 0.000 0.438 304 L N 2.502 123.617 121.223 -0.179 0.000 2.325 304 L HA 0.554 4.894 4.340 0.001 0.000 0.278 304 L C -0.327 176.573 176.870 0.049 0.000 1.023 304 L CA -0.896 53.873 54.840 -0.119 0.000 0.811 304 L CB 1.466 43.255 42.059 -0.451 0.000 1.249 304 L HN 0.495 nan 8.230 nan 0.000 0.431 305 K N 2.849 123.388 120.400 0.233 0.000 2.541 305 K HA 0.268 4.589 4.320 0.001 0.000 0.250 305 K C -0.946 175.842 176.600 0.313 0.000 0.950 305 K CA -0.803 55.630 56.287 0.243 0.000 0.805 305 K CB 2.046 34.631 32.500 0.143 0.000 1.166 305 K HN 0.488 nan 8.250 nan 0.000 0.430 306 K N 2.753 123.296 120.400 0.238 0.000 2.451 306 K HA 0.021 4.341 4.320 0.001 0.000 0.280 306 K C -0.077 176.590 176.600 0.110 0.000 1.020 306 K CA 0.475 56.809 56.287 0.077 0.000 1.008 306 K CB 0.494 32.789 32.500 -0.341 0.000 0.917 306 K HN 0.737 nan 8.250 nan 0.000 0.478 307 T N 0.516 115.172 114.554 0.169 0.000 2.819 307 T HA 0.560 4.911 4.350 0.001 0.000 0.271 307 T C -0.023 174.820 174.700 0.240 0.000 0.986 307 T CA -0.813 61.384 62.100 0.162 0.000 0.989 307 T CB 0.892 69.839 68.868 0.131 0.000 1.396 307 T HN 0.597 nan 8.240 nan 0.000 0.597 308 A N 2.062 124.981 122.820 0.166 0.000 2.566 308 A HA 0.477 4.797 4.320 0.001 0.000 0.245 308 A C 0.509 178.215 177.584 0.203 0.000 1.056 308 A CA 0.009 52.126 52.037 0.133 0.000 0.757 308 A CB -1.063 17.965 19.000 0.047 0.000 0.979 308 A HN 1.179 nan 8.150 nan 0.000 0.508 309 H N 0.503 119.605 119.070 0.054 0.000 2.960 309 H HA 0.468 5.025 4.556 0.001 0.000 0.323 309 H C -1.522 173.847 175.328 0.068 0.000 1.326 309 H CA -1.005 55.099 56.048 0.093 0.000 1.124 309 H CB 0.699 30.585 29.762 0.206 0.000 1.853 309 H HN 0.489 nan 8.280 nan 0.000 0.536 310 D N 0.559 121.036 120.400 0.129 0.000 2.358 310 D HA 0.020 4.660 4.640 0.001 0.000 0.258 310 D C 0.913 177.278 176.300 0.108 0.000 1.223 310 D CA 0.254 54.287 54.000 0.056 0.000 0.886 310 D CB 1.209 42.066 40.800 0.094 0.000 1.120 310 D HN 0.623 nan 8.370 nan 0.000 0.482 311 T N 3.449 117.969 114.554 -0.056 0.000 3.051 311 T HA -0.023 4.327 4.350 0.001 0.000 0.269 311 T C 1.731 176.496 174.700 0.109 0.000 1.127 311 T CA 0.642 62.735 62.100 -0.011 0.000 1.107 311 T CB -0.116 68.701 68.868 -0.085 0.000 0.898 311 T HN 0.442 nan 8.240 nan 0.000 0.517 312 L N 0.151 121.441 121.223 0.112 0.000 2.558 312 L HA 0.309 4.649 4.340 0.001 0.000 0.225 312 L C 0.389 177.378 176.870 0.197 0.000 1.128 312 L CA -0.058 54.855 54.840 0.123 0.000 0.868 312 L CB 0.053 42.162 42.059 0.083 0.000 1.006 312 L HN 0.191 nan 8.230 nan 0.000 0.454 313 L N 0.937 122.317 121.223 0.262 0.000 2.272 313 L HA 0.298 4.639 4.340 0.001 0.000 0.284 313 L C -0.385 176.700 176.870 0.359 0.000 1.045 313 L CA -0.106 54.940 54.840 0.343 0.000 0.842 313 L CB 1.170 43.440 42.059 0.352 0.000 1.224 313 L HN -0.277 nan 8.230 nan 0.000 0.430 314 V N 7.005 127.072 119.914 0.255 0.000 2.348 314 V HA 0.399 4.519 4.120 0.001 0.000 0.270 314 V C -0.354 175.839 176.094 0.165 0.000 1.037 314 V CA -0.385 61.998 62.300 0.138 0.000 0.872 314 V CB -0.089 31.783 31.823 0.082 0.000 1.002 314 V HN 0.712 nan 8.190 nan 0.000 0.464 315 Y N 3.237 123.447 120.300 -0.150 0.000 2.728 315 Y HA 0.797 5.347 4.550 0.001 0.000 0.330 315 Y C -0.271 175.496 175.900 -0.222 0.000 1.234 315 Y CA -2.816 55.165 58.100 -0.198 0.000 1.070 315 Y CB 0.483 38.751 38.460 -0.321 0.000 1.300 315 Y HN 0.515 nan 8.280 nan 0.000 0.467 316 F N 0.362 120.327 119.950 0.026 0.000 2.669 316 F HA 0.254 4.781 4.527 0.001 0.000 0.344 316 F C 1.290 176.975 175.800 -0.191 0.000 1.161 316 F CA -0.201 57.758 58.000 -0.068 0.000 1.377 316 F CB 0.455 39.437 39.000 -0.029 0.000 1.047 316 F HN 0.740 nan 8.300 nan 0.000 0.627 317 R N -0.447 120.150 120.500 0.162 0.000 2.123 317 R HA 0.166 4.506 4.340 0.001 0.000 0.209 317 R C -0.249 176.189 176.300 0.229 0.000 1.078 317 R CA 0.759 56.886 56.100 0.044 0.000 1.028 317 R CB 0.160 30.464 30.300 0.007 0.000 0.939 317 R HN 0.862 nan 8.270 nan 0.000 0.463 321 L N 3.622 124.598 121.223 -0.413 0.000 2.259 321 L HA 0.463 4.804 4.340 0.001 0.000 0.288 321 L C 0.691 177.535 176.870 -0.044 0.000 1.051 321 L CA -0.195 54.407 54.840 -0.397 0.000 0.824 321 L CB 0.447 42.308 42.059 -0.330 0.000 1.206 321 L HN 0.420 nan 8.230 nan 0.000 0.429 322 K N 3.975 124.461 120.400 0.144 0.000 2.219 322 K HA 0.277 4.597 4.320 0.001 0.000 0.258 322 K C -2.226 174.423 176.600 0.082 0.000 1.008 322 K CA -1.616 54.743 56.287 0.120 0.000 0.928 322 K CB 0.203 32.786 32.500 0.139 0.000 0.983 322 K HN 0.233 nan 8.250 nan 0.000 0.484 323 P HA -0.076 nan 4.420 nan 0.000 0.265 323 P C -1.072 176.186 177.300 -0.069 0.000 1.193 323 P CA 0.517 63.539 63.100 -0.131 0.000 0.765 323 P CB 0.288 31.945 31.700 -0.071 0.000 0.823 324 H N -1.038 118.041 119.070 0.015 0.000 2.770 324 H HA -0.121 4.436 4.556 0.001 0.000 0.309 324 H C -0.497 174.808 175.328 -0.039 0.000 1.206 324 H CA 0.947 56.986 56.048 -0.015 0.000 1.147 324 H CB -2.367 27.386 29.762 -0.015 0.000 1.422 324 H HN 0.344 nan 8.280 nan 0.000 0.420 325 T N 0.684 115.245 114.554 0.012 0.000 2.886 325 T HA 0.438 4.788 4.350 0.001 0.000 0.292 325 T C 0.434 175.018 174.700 -0.194 0.000 1.012 325 T CA -0.864 61.161 62.100 -0.125 0.000 0.982 325 T CB 2.738 71.510 68.868 -0.161 0.000 1.018 325 T HN 0.297 nan 8.240 nan 0.000 0.451 326 R N 2.293 122.608 120.500 -0.309 0.000 2.294 326 R HA 0.487 4.827 4.340 0.001 0.000 0.319 326 R C -1.446 174.582 176.300 -0.453 0.000 0.984 326 R CA -0.484 55.477 56.100 -0.231 0.000 0.861 326 R CB 0.557 30.776 30.300 -0.136 0.000 1.104 326 R HN 0.620 nan 8.270 nan 0.000 0.451 327 Y N 1.319 121.583 120.300 -0.061 0.000 2.409 327 Y HA 0.288 4.839 4.550 0.001 0.000 0.339 327 Y C 0.174 176.045 175.900 -0.048 0.000 1.033 327 Y CA -0.585 57.477 58.100 -0.063 0.000 1.094 327 Y CB 2.539 40.941 38.460 -0.096 0.000 1.210 327 Y HN 0.446 nan 8.280 nan 0.000 0.456 328 T N 3.656 118.268 114.554 0.097 0.000 2.743 328 T HA 0.546 4.896 4.350 0.001 0.000 0.292 328 T C -0.743 174.002 174.700 0.077 0.000 0.972 328 T CA -0.589 61.546 62.100 0.058 0.000 0.967 328 T CB 0.326 69.209 68.868 0.023 0.000 0.926 328 T HN 0.313 nan 8.240 nan 0.000 0.459 329 V N 3.834 123.789 119.914 0.069 0.000 2.487 329 V HA 0.619 4.739 4.120 0.001 0.000 0.298 329 V C -0.055 176.076 176.094 0.061 0.000 1.028 329 V CA -1.093 61.258 62.300 0.085 0.000 0.860 329 V CB 1.826 33.714 31.823 0.109 0.000 0.991 329 V HN 0.642 nan 8.190 nan 0.000 0.427 330 R N 4.778 125.315 120.500 0.061 0.000 2.460 330 R HA 0.669 5.010 4.340 0.001 0.000 0.303 330 R C -1.120 175.190 176.300 0.017 0.000 0.968 330 R CA -0.499 55.608 56.100 0.012 0.000 0.889 330 R CB 1.002 31.301 30.300 -0.001 0.000 1.123 330 R HN 0.617 nan 8.270 nan 0.000 0.455 331 I N 4.042 124.571 120.570 -0.068 0.000 2.411 331 I HA 0.382 4.552 4.170 0.001 0.000 0.284 331 I C 0.550 176.521 176.117 -0.243 0.000 1.012 331 I CA -0.729 60.525 61.300 -0.077 0.000 1.119 331 I CB 1.132 39.079 38.000 -0.089 0.000 1.261 331 I HN 0.753 nan 8.210 nan 0.000 0.448 332 G N 5.494 114.231 108.800 -0.105 0.000 2.476 332 G HA2 0.539 4.499 3.960 0.001 0.000 0.269 332 G HA3 0.539 4.499 3.960 0.001 0.000 0.269 332 G C -1.066 173.844 174.900 0.016 0.000 1.195 332 G CA -0.178 44.847 45.100 -0.125 0.000 0.843 332 G HN 0.283 nan 8.290 nan 0.000 0.545 333 F N 0.880 120.859 119.950 0.049 0.000 2.375 333 F HA 0.448 4.975 4.527 0.001 0.000 0.361 333 F C 0.752 176.575 175.800 0.039 0.000 1.117 333 F CA -1.166 56.860 58.000 0.044 0.000 1.037 333 F CB 1.795 40.815 39.000 0.033 0.000 1.192 333 F HN 0.210 nan 8.300 nan 0.000 0.452 334 K N 2.394 122.932 120.400 0.231 0.000 2.106 334 K HA 0.438 4.759 4.320 0.001 0.000 0.246 334 K C 0.279 176.938 176.600 0.098 0.000 0.987 334 K CA -0.660 55.707 56.287 0.133 0.000 0.904 334 K CB 1.303 33.863 32.500 0.100 0.000 1.071 334 K HN 0.654 nan 8.250 nan 0.000 0.453 335 Q N -0.795 119.046 119.800 0.068 0.000 1.795 335 Q HA -0.280 4.061 4.340 0.001 0.000 0.404 335 Q C 0.962 176.987 176.000 0.041 0.000 0.847 335 Q CA 1.477 57.306 55.803 0.044 0.000 0.799 335 Q CB -1.257 27.498 28.738 0.030 0.000 3.822 335 Q HN 0.939 nan 8.270 nan 0.000 0.742 336 G N 0.658 109.467 108.800 0.016 0.000 3.284 336 G HA2 0.376 4.336 3.960 0.001 0.000 0.236 336 G HA3 0.376 4.336 3.960 0.001 0.000 0.236 336 G C 0.620 175.492 174.900 -0.046 0.000 1.158 336 G CA 0.333 45.432 45.100 -0.002 0.000 0.774 336 G HN 0.485 nan 8.290 nan 0.000 0.545 337 I N -3.097 117.437 120.570 -0.059 0.000 2.813 337 I HA 0.562 4.733 4.170 0.001 0.000 0.287 337 I C 0.990 176.848 176.117 -0.432 0.000 1.196 337 I CA 0.246 61.436 61.300 -0.183 0.000 1.421 337 I CB 1.016 38.935 38.000 -0.134 0.000 1.365 337 I HN -0.016 nan 8.210 nan 0.000 0.591 338 K N 4.018 124.103 120.400 -0.525 0.000 2.412 338 K HA 0.622 4.943 4.320 0.001 0.000 0.202 338 K C 0.440 176.534 176.600 -0.845 0.000 1.102 338 K CA 0.375 56.291 56.287 -0.619 0.000 1.027 338 K CB 0.473 32.814 32.500 -0.264 0.000 0.931 338 K HN 1.197 nan 8.250 nan 0.000 0.557 339 G N -2.287 106.062 108.800 -0.751 0.000 2.428 339 G HA2 0.609 4.569 3.960 0.001 0.000 0.305 339 G HA3 0.609 4.569 3.960 0.001 0.000 0.305 339 G C -0.138 174.658 174.900 -0.173 0.000 1.260 339 G CA 0.361 45.218 45.100 -0.405 0.000 0.853 339 G HN 1.281 nan 8.290 nan 0.000 0.480 340 G N -1.279 107.501 108.800 -0.034 0.000 2.359 340 G HA2 0.420 4.380 3.960 0.001 0.000 0.293 340 G HA3 0.420 4.380 3.960 0.001 0.000 0.293 340 G C -2.255 172.655 174.900 0.017 0.000 1.300 340 G CA -0.480 44.622 45.100 0.004 0.000 0.888 340 G HN 0.629 nan 8.290 nan 0.000 0.541 341 D N 0.595 121.004 120.400 0.015 0.000 2.359 341 D HA 0.422 5.062 4.640 0.001 0.000 0.230 341 D C 0.324 176.598 176.300 -0.043 0.000 1.118 341 D CA -0.086 53.906 54.000 -0.013 0.000 0.844 341 D CB 1.807 42.602 40.800 -0.008 0.000 1.059 341 D HN 0.252 nan 8.370 nan 0.000 0.493 342 V N 4.612 124.433 119.914 -0.155 0.000 2.326 342 V HA 0.069 4.190 4.120 0.001 0.000 0.249 342 V C 0.190 176.175 176.094 -0.181 0.000 1.114 342 V CA -0.491 61.534 62.300 -0.459 0.000 1.028 342 V CB -0.427 31.102 31.823 -0.490 0.000 1.170 342 V HN 0.315 nan 8.190 nan 0.000 0.494 343 N N 5.897 124.594 118.700 -0.005 0.000 2.421 343 N HA 0.707 5.447 4.740 0.001 0.000 0.285 343 N C -0.611 175.043 175.510 0.240 0.000 1.027 343 N CA -0.208 52.872 53.050 0.049 0.000 0.918 343 N CB 2.026 40.570 38.487 0.095 0.000 1.152 343 N HN 0.568 nan 8.380 nan 0.000 0.485 344 F N -1.483 118.554 119.950 0.147 0.000 2.711 344 F HA 0.568 5.096 4.527 0.001 0.000 0.313 344 F C -0.481 175.384 175.800 0.108 0.000 1.141 344 F CA -1.287 56.811 58.000 0.163 0.000 0.941 344 F CB 1.456 40.622 39.000 0.275 0.000 1.349 344 F HN 0.250 nan 8.300 nan 0.000 0.464 345 E N 0.921 121.345 120.200 0.373 0.000 2.199 345 E HA 0.608 4.958 4.350 0.001 0.000 0.269 345 E C -1.775 174.934 176.600 0.181 0.000 0.899 345 E CA -1.047 55.463 56.400 0.183 0.000 0.772 345 E CB 2.220 31.995 29.700 0.124 0.000 1.155 345 E HN 0.654 nan 8.360 nan 0.000 0.408 346 V N 5.248 125.163 119.914 0.002 0.000 2.299 346 V HA 0.040 4.160 4.120 0.001 0.000 0.255 346 V C 1.437 177.524 176.094 -0.013 0.000 1.100 346 V CA 0.290 62.493 62.300 -0.162 0.000 0.938 346 V CB -0.004 31.444 31.823 -0.625 0.000 1.139 346 V HN 0.954 nan 8.190 nan 0.000 0.490 347 T N 0.598 115.172 114.554 0.032 0.000 2.915 347 T HA -0.161 4.190 4.350 0.001 0.000 0.269 347 T C 1.351 176.122 174.700 0.119 0.000 1.071 347 T CA 1.414 63.559 62.100 0.075 0.000 1.132 347 T CB -0.311 68.594 68.868 0.062 0.000 0.878 347 T HN 0.654 nan 8.240 nan 0.000 0.479 348 N N 0.157 118.954 118.700 0.161 0.000 2.398 348 N HA 0.040 4.780 4.740 0.001 0.000 0.188 348 N C -0.659 175.109 175.510 0.430 0.000 1.122 348 N CA -0.243 52.955 53.050 0.247 0.000 0.866 348 N CB -0.391 38.240 38.487 0.239 0.000 0.970 348 N HN 0.326 nan 8.380 nan 0.000 0.462 349 F N 2.184 122.173 119.950 0.065 0.000 2.309 349 F HA 0.409 4.936 4.527 0.001 0.000 0.366 349 F C 0.145 175.985 175.800 0.066 0.000 1.104 349 F CA -1.737 56.312 58.000 0.081 0.000 1.179 349 F CB 0.469 39.510 39.000 0.067 0.000 1.437 349 F HN -0.140 nan 8.300 nan 0.000 0.528 350 I N 5.055 125.726 120.570 0.168 0.000 2.322 350 I HA 0.075 4.246 4.170 0.001 0.000 0.292 350 I C 1.166 177.340 176.117 0.095 0.000 1.060 350 I CA -0.017 61.359 61.300 0.126 0.000 1.309 350 I CB 0.869 38.946 38.000 0.129 0.000 1.415 350 I HN 0.378 nan 8.210 nan 0.000 0.492 351 V N 3.333 123.304 119.914 0.094 0.000 3.644 351 V HA 0.676 4.796 4.120 0.001 0.000 0.267 351 V C 0.642 176.766 176.094 0.050 0.000 1.277 351 V CA 0.494 62.838 62.300 0.074 0.000 1.096 351 V CB 0.099 31.973 31.823 0.084 0.000 0.828 351 V HN 0.772 nan 8.190 nan 0.000 0.446 352 A N -0.602 122.246 122.820 0.047 0.000 2.586 352 A HA 0.744 5.065 4.320 0.001 0.000 0.291 352 A C -3.371 174.225 177.584 0.021 0.000 1.062 352 A CA -1.294 50.755 52.037 0.020 0.000 0.666 352 A CB 0.428 19.436 19.000 0.013 0.000 1.281 352 A HN 0.049 nan 8.150 nan 0.000 0.421 353 P HA 0.209 nan 4.420 nan 0.000 0.262 353 P C -0.703 176.605 177.300 0.014 0.000 1.199 353 P CA 1.156 64.242 63.100 -0.023 0.000 0.763 353 P CB 0.120 31.765 31.700 -0.092 0.000 0.790 354 D N 0.476 120.907 120.400 0.053 0.000 3.059 354 D HA -0.198 4.443 4.640 0.001 0.000 0.220 354 D C -0.246 176.085 176.300 0.053 0.000 1.169 354 D CA 1.326 55.361 54.000 0.057 0.000 0.902 354 D CB -0.963 39.858 40.800 0.035 0.000 1.116 354 D HN 0.512 nan 8.370 nan 0.000 0.417 355 K N 0.317 120.752 120.400 0.057 0.000 2.413 355 K HA 0.565 4.885 4.320 0.001 0.000 0.257 355 K C 0.472 177.118 176.600 0.076 0.000 0.946 355 K CA -0.426 55.895 56.287 0.057 0.000 0.823 355 K CB 2.228 34.754 32.500 0.043 0.000 1.109 355 K HN 0.048 nan 8.250 nan 0.000 0.427 356 G N 1.664 110.512 108.800 0.080 0.000 2.462 356 G HA2 0.362 4.323 3.960 0.001 0.000 0.319 356 G HA3 0.362 4.323 3.960 0.001 0.000 0.319 356 G C -0.913 174.039 174.900 0.086 0.000 1.171 356 G CA -0.714 44.446 45.100 0.099 0.000 0.920 356 G HN 0.482 nan 8.290 nan 0.000 0.499 357 L N 0.704 121.988 121.223 0.103 0.000 2.513 357 L HA 0.258 4.598 4.340 0.001 0.000 0.272 357 L C 0.107 176.986 176.870 0.016 0.000 1.187 357 L CA -0.180 54.706 54.840 0.077 0.000 0.895 357 L CB 0.215 42.334 42.059 0.099 0.000 1.147 357 L HN 0.181 nan 8.230 nan 0.000 0.483 358 K N 5.401 125.812 120.400 0.020 0.000 2.143 358 K HA 0.359 4.679 4.320 0.001 0.000 0.272 358 K C -1.197 175.374 176.600 -0.047 0.000 1.001 358 K CA -0.217 56.056 56.287 -0.025 0.000 0.915 358 K CB 1.354 33.840 32.500 -0.022 0.000 1.047 358 K HN 0.653 nan 8.250 nan 0.000 0.458 359 Y N -0.570 119.494 120.300 -0.394 0.000 2.571 359 Y HA 0.300 4.850 4.550 0.001 0.000 0.341 359 Y C -0.874 174.636 175.900 -0.650 0.000 1.076 359 Y CA -0.390 57.407 58.100 -0.505 0.000 1.029 359 Y CB 2.444 40.519 38.460 -0.641 0.000 1.308 359 Y HN 0.504 nan 8.280 nan 0.000 0.461 360 T N 5.332 119.562 114.554 -0.540 0.000 2.893 360 T HA 0.581 4.931 4.350 0.001 0.000 0.293 360 T C -1.127 173.479 174.700 -0.157 0.000 1.027 360 T CA -0.520 61.386 62.100 -0.322 0.000 0.988 360 T CB 1.106 69.831 68.868 -0.238 0.000 1.043 360 T HN 0.406 nan 8.240 nan 0.000 0.461 361 I N 2.479 123.053 120.570 0.007 0.000 2.382 361 I HA 0.288 4.458 4.170 0.001 0.000 0.285 361 I C 0.080 176.205 176.117 0.013 0.000 1.007 361 I CA -0.483 60.876 61.300 0.098 0.000 1.142 361 I CB 1.456 39.588 38.000 0.221 0.000 1.289 361 I HN 0.504 nan 8.210 nan 0.000 0.453 362 S N 7.174 122.874 115.700 -0.001 0.000 2.465 362 S HA 0.544 5.015 4.470 0.001 0.000 0.279 362 S C 0.009 174.623 174.600 0.023 0.000 1.201 362 S CA -0.479 57.718 58.200 -0.005 0.000 1.053 362 S CB 0.683 63.870 63.200 -0.022 0.000 0.953 362 S HN 0.368 nan 8.310 nan 0.000 0.488 363 L N 0.000 121.246 121.223 0.039 0.000 2.949 363 L HA 0.000 4.340 4.340 0.001 0.000 0.249 363 L CA 0.000 54.890 54.840 0.084 0.000 0.813 363 L CB 0.000 42.157 42.059 0.163 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502