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 1r15_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.135 176.117 0.030 0.000 1.063 1 I CA 0.000 61.315 61.300 0.024 0.000 1.566 1 I CB 0.000 38.015 38.000 0.026 0.000 1.214 2 V N 9.497 129.431 119.914 0.034 0.000 2.407 2 V HA 0.647 4.812 4.120 0.075 0.000 0.278 2 V C -1.987 174.148 176.094 0.069 0.000 1.037 2 V CA -1.473 60.855 62.300 0.046 0.000 0.900 2 V CB 1.509 33.357 31.823 0.041 0.000 0.983 2 V HN 0.609 nan 8.190 nan 0.000 0.459 3 P HA 0.133 nan 4.420 nan 0.000 0.272 3 P C -0.165 177.230 177.300 0.159 0.000 1.223 3 P CA -0.012 63.177 63.100 0.149 0.000 0.784 3 P CB 0.378 32.191 31.700 0.188 0.000 0.923 4 T N 3.342 118.017 114.554 0.201 0.000 2.888 4 T HA 0.101 4.497 4.350 0.075 0.000 0.301 4 T C 0.850 175.657 174.700 0.177 0.000 1.001 4 T CA -0.118 62.088 62.100 0.176 0.000 1.147 4 T CB 0.006 68.997 68.868 0.204 0.000 0.931 4 T HN 0.281 nan 8.240 nan 0.000 0.541 5 R N 2.290 122.867 120.500 0.127 0.000 2.641 5 R HA 0.145 4.531 4.340 0.075 0.000 0.269 5 R C 0.516 176.883 176.300 0.112 0.000 1.074 5 R CA -0.446 55.725 56.100 0.118 0.000 1.133 5 R CB 0.198 30.545 30.300 0.078 0.000 1.029 5 R HN 0.726 nan 8.270 nan 0.000 0.488 6 E N 0.955 121.225 120.200 0.117 0.000 2.238 6 E HA -0.258 4.137 4.350 0.075 0.000 0.219 6 E C 0.755 177.377 176.600 0.037 0.000 1.275 6 E CA 0.106 56.548 56.400 0.071 0.000 0.714 6 E CB -0.833 28.881 29.700 0.023 0.000 1.154 6 E HN 0.463 nan 8.360 nan 0.000 0.363 7 L N 0.914 122.204 121.223 0.111 0.000 1.991 7 L HA -0.311 4.074 4.340 0.075 0.000 0.221 7 L C 2.273 179.070 176.870 -0.123 0.000 1.079 7 L CA 2.518 57.415 54.840 0.095 0.000 0.778 7 L CB -0.325 41.873 42.059 0.232 0.000 0.893 7 L HN 0.300 nan 8.230 nan 0.000 0.437 8 E N -0.305 119.649 120.200 -0.411 0.000 2.055 8 E HA -0.281 4.114 4.350 0.075 0.000 0.209 8 E C 1.995 178.239 176.600 -0.594 0.000 1.036 8 E CA 1.901 57.671 56.400 -1.050 0.000 0.849 8 E CB -0.376 28.806 29.700 -0.863 0.000 0.767 8 E HN 0.639 nan 8.360 nan 0.000 0.461 9 N N 0.283 118.796 118.700 -0.312 0.000 2.069 9 N HA -0.142 4.643 4.740 0.075 0.000 0.191 9 N C 2.111 177.566 175.510 -0.092 0.000 1.031 9 N CA 1.057 54.003 53.050 -0.174 0.000 0.852 9 N CB -0.668 37.758 38.487 -0.103 0.000 1.018 9 N HN 0.016 nan 8.380 nan 0.000 0.423 10 V N 1.473 121.354 119.914 -0.055 0.000 2.287 10 V HA -0.239 3.926 4.120 0.075 0.000 0.248 10 V C 2.083 178.175 176.094 -0.003 0.000 1.053 10 V CA 1.533 63.825 62.300 -0.014 0.000 1.027 10 V CB -0.726 31.104 31.823 0.011 0.000 0.646 10 V HN 0.148 nan 8.190 nan 0.000 0.447 11 F N 0.458 120.299 119.950 -0.183 0.000 2.046 11 F HA -0.219 4.359 4.527 0.086 0.000 0.297 11 F C 2.114 177.843 175.800 -0.120 0.000 1.123 11 F CA 1.894 59.788 58.000 -0.176 0.000 1.199 11 F CB -0.453 38.428 39.000 -0.198 0.000 0.972 11 F HN 0.013 nan 8.300 nan 0.000 0.474 12 L N -0.166 121.181 121.223 0.207 0.000 2.083 12 L HA -0.155 4.230 4.340 0.075 0.000 0.209 12 L C 2.777 179.664 176.870 0.029 0.000 1.083 12 L CA 1.316 56.228 54.840 0.121 0.000 0.752 12 L CB -1.593 40.449 42.059 -0.029 0.000 0.899 12 L HN 0.390 nan 8.230 nan 0.000 0.433 13 G N -0.376 108.425 108.800 0.002 0.000 2.433 13 G HA2 -0.258 3.747 3.960 0.075 0.000 0.216 13 G HA3 -0.258 3.747 3.960 0.075 0.000 0.216 13 G C 1.728 176.657 174.900 0.050 0.000 1.186 13 G CA 0.519 45.629 45.100 0.016 0.000 0.779 13 G HN 0.207 nan 8.290 nan 0.000 0.543 14 R N -0.772 119.754 120.500 0.043 0.000 2.105 14 R HA -0.069 4.317 4.340 0.075 0.000 0.239 14 R C 2.631 179.023 176.300 0.154 0.000 1.135 14 R CA 1.318 57.509 56.100 0.151 0.000 0.967 14 R CB -0.812 29.527 30.300 0.066 0.000 0.861 14 R HN 0.450 nan 8.270 nan 0.000 0.442 15 c N 0.522 119.107 118.600 -0.025 0.000 2.436 15 c HA -0.103 4.512 4.570 0.075 0.000 0.277 15 c C 2.504 176.636 174.090 0.070 0.000 1.241 15 c CA 1.067 57.372 56.329 -0.040 0.000 1.721 15 c CB -0.609 41.838 42.510 -0.105 0.000 2.043 15 c HN 0.400 nan 8.230 nan 0.000 0.472 16 K N 0.838 121.277 120.400 0.064 0.000 2.063 16 K HA -0.187 4.178 4.320 0.075 0.000 0.208 16 K C 1.780 178.420 176.600 0.067 0.000 1.048 16 K CA 2.388 58.714 56.287 0.064 0.000 0.928 16 K CB -0.613 31.914 32.500 0.045 0.000 0.713 16 K HN 0.624 nan 8.250 nan 0.000 0.442 17 D N -0.907 119.541 120.400 0.079 0.000 2.123 17 D HA -0.230 4.455 4.640 0.075 0.000 0.196 17 D C 1.775 178.080 176.300 0.008 0.000 0.992 17 D CA 1.260 55.295 54.000 0.058 0.000 0.833 17 D CB -0.230 40.640 40.800 0.116 0.000 0.954 17 D HN 0.356 nan 8.370 nan 0.000 0.455 18 Y N 1.288 121.522 120.300 -0.109 0.000 2.109 18 Y HA -0.112 4.481 4.550 0.072 0.000 0.285 18 Y C 2.385 178.225 175.900 -0.100 0.000 1.131 18 Y CA 2.366 60.339 58.100 -0.211 0.000 1.121 18 Y CB -0.661 37.654 38.460 -0.242 0.000 0.987 18 Y HN 0.035 nan 8.280 nan 0.000 0.495 19 E N -0.057 120.288 120.200 0.242 0.000 2.082 19 E HA -0.281 4.115 4.350 0.075 0.000 0.215 19 E C 1.938 178.567 176.600 0.049 0.000 1.048 19 E CA 2.470 58.963 56.400 0.155 0.000 0.869 19 E CB -0.348 29.415 29.700 0.104 0.000 0.773 19 E HN 0.466 nan 8.360 nan 0.000 0.466 20 I N 0.239 120.818 120.570 0.015 0.000 2.546 20 I HA -0.114 4.102 4.170 0.075 0.000 0.255 20 I C 2.383 178.464 176.117 -0.060 0.000 1.163 20 I CA 1.817 63.107 61.300 -0.016 0.000 1.457 20 I CB -0.970 37.025 38.000 -0.008 0.000 1.092 20 I HN 0.388 nan 8.210 nan 0.000 0.434 21 T N -3.871 110.617 114.554 -0.111 0.000 3.130 21 T HA 0.223 4.618 4.350 0.075 0.000 0.288 21 T C 1.618 176.150 174.700 -0.280 0.000 0.936 21 T CA -0.396 61.609 62.100 -0.158 0.000 0.897 21 T CB 0.508 69.304 68.868 -0.120 0.000 1.178 21 T HN -0.076 nan 8.240 nan 0.000 0.543 22 R N 0.933 121.163 120.500 -0.449 0.000 2.048 22 R HA 0.260 4.645 4.340 0.075 0.000 0.224 22 R C 0.158 175.987 176.300 -0.786 0.000 1.163 22 R CA 1.103 56.774 56.100 -0.714 0.000 0.956 22 R CB -0.635 29.002 30.300 -1.105 0.000 0.849 22 R HN 0.502 nan 8.270 nan 0.000 0.435 23 Y N 0.794 120.758 120.300 -0.560 0.000 2.634 23 Y HA 0.291 4.886 4.550 0.075 0.000 0.292 23 Y C 1.419 177.208 175.900 -0.184 0.000 0.996 23 Y CA -0.343 57.581 58.100 -0.294 0.000 1.165 23 Y CB -0.182 38.145 38.460 -0.221 0.000 1.194 23 Y HN -0.109 nan 8.280 nan 0.000 0.585 24 L N -0.315 120.849 121.223 -0.098 0.000 2.085 24 L HA -0.327 4.059 4.340 0.075 0.000 0.218 24 L C 1.389 178.252 176.870 -0.011 0.000 1.080 24 L CA 1.720 56.529 54.840 -0.051 0.000 0.776 24 L CB -0.047 41.967 42.059 -0.074 0.000 0.891 24 L HN 0.371 nan 8.230 nan 0.000 0.437 25 D N -0.987 119.406 120.400 -0.012 0.000 2.346 25 D HA 0.037 4.722 4.640 0.075 0.000 0.206 25 D C 2.027 178.344 176.300 0.027 0.000 1.001 25 D CA 0.680 54.681 54.000 0.002 0.000 0.871 25 D CB 0.426 41.217 40.800 -0.015 0.000 0.943 25 D HN 0.292 nan 8.370 nan 0.000 0.518 26 I N 0.000 120.611 120.570 0.068 0.000 2.628 26 I HA 0.040 4.255 4.170 0.075 0.000 0.255 26 I C 0.840 177.000 176.117 0.072 0.000 1.119 26 I CA 0.574 61.923 61.300 0.081 0.000 1.448 26 I CB 0.239 38.329 38.000 0.150 0.000 1.133 26 I HN -0.197 nan 8.210 nan 0.000 0.438 27 L N 0.558 121.840 121.223 0.097 0.000 2.354 27 L HA 0.485 4.871 4.340 0.075 0.000 0.269 27 L C -2.453 174.473 176.870 0.095 0.000 1.005 27 L CA -1.956 52.936 54.840 0.088 0.000 0.819 27 L CB 1.688 43.806 42.059 0.099 0.000 1.311 27 L HN -0.195 nan 8.230 nan 0.000 0.423 28 P HA 0.199 nan 4.420 nan 0.000 0.272 28 P C -0.981 176.379 177.300 0.100 0.000 1.230 28 P CA -0.589 62.554 63.100 0.072 0.000 0.788 28 P CB 0.474 32.207 31.700 0.054 0.000 0.949 29 R N 0.772 121.322 120.500 0.084 0.000 2.531 29 R HA 0.384 4.769 4.340 0.075 0.000 0.273 29 R C -0.119 176.224 176.300 0.071 0.000 1.070 29 R CA -0.867 55.293 56.100 0.099 0.000 1.112 29 R CB 0.233 30.578 30.300 0.075 0.000 1.049 29 R HN 0.279 nan 8.270 nan 0.000 0.508 30 V N 2.102 122.053 119.914 0.062 0.000 2.785 30 V HA 0.138 4.303 4.120 0.075 0.000 0.300 30 V C 1.836 177.950 176.094 0.033 0.000 1.062 30 V CA -0.122 62.195 62.300 0.029 0.000 1.029 30 V CB 1.516 33.335 31.823 -0.007 0.000 1.024 30 V HN 0.743 nan 8.190 nan 0.000 0.477 31 R N 2.026 122.542 120.500 0.026 0.000 2.073 31 R HA 0.013 4.398 4.340 0.075 0.000 0.229 31 R C 0.932 177.253 176.300 0.035 0.000 1.120 31 R CA 1.026 57.144 56.100 0.030 0.000 0.967 31 R CB -0.048 30.268 30.300 0.026 0.000 0.862 31 R HN 0.790 nan 8.270 nan 0.000 0.436 32 S N 1.557 117.278 115.700 0.035 0.000 2.585 32 S HA 0.015 4.530 4.470 0.075 0.000 0.273 32 S C -0.330 174.310 174.600 0.067 0.000 1.339 32 S CA -0.499 57.731 58.200 0.051 0.000 1.028 32 S CB 0.903 64.136 63.200 0.054 0.000 0.906 32 S HN 0.387 nan 8.310 nan 0.000 0.528 33 D N -0.064 120.384 120.400 0.080 0.000 2.387 33 D HA 0.139 4.824 4.640 0.075 0.000 0.251 33 D C 0.747 177.129 176.300 0.136 0.000 1.141 33 D CA -0.703 53.352 54.000 0.091 0.000 0.987 33 D CB 0.863 41.709 40.800 0.077 0.000 1.116 33 D HN 0.427 nan 8.370 nan 0.000 0.491 34 c N 0.229 118.918 118.600 0.148 0.000 2.413 34 c HA -0.143 4.472 4.570 0.075 0.000 0.276 34 c C 3.042 177.304 174.090 0.287 0.000 1.248 34 c CA 1.097 57.565 56.329 0.230 0.000 1.742 34 c CB -1.262 41.357 42.510 0.182 0.000 2.017 34 c HN 0.676 nan 8.230 nan 0.000 0.481 35 S N 1.015 116.830 115.700 0.191 0.000 2.370 35 S HA -0.145 4.371 4.470 0.075 0.000 0.226 35 S C 2.171 176.904 174.600 0.221 0.000 1.033 35 S CA 1.447 59.761 58.200 0.190 0.000 1.011 35 S CB -0.497 62.772 63.200 0.115 0.000 0.852 35 S HN 0.741 nan 8.310 nan 0.000 0.457 36 A N 1.474 124.401 122.820 0.179 0.000 1.873 36 A HA 0.026 4.391 4.320 0.075 0.000 0.215 36 A C 2.131 179.841 177.584 0.210 0.000 1.186 36 A CA 1.105 53.236 52.037 0.155 0.000 0.616 36 A CB -0.745 18.325 19.000 0.117 0.000 0.823 36 A HN 0.442 nan 8.150 nan 0.000 0.442 37 L N -1.566 119.832 121.223 0.292 0.000 2.083 37 L HA -0.209 4.176 4.340 0.075 0.000 0.209 37 L C 2.600 179.756 176.870 0.475 0.000 1.083 37 L CA 1.417 56.529 54.840 0.453 0.000 0.752 37 L CB -0.461 41.920 42.059 0.538 0.000 0.899 37 L HN 0.801 nan 8.230 nan 0.000 0.433 38 W N 1.685 123.038 121.300 0.088 0.000 2.355 38 W HA -0.238 4.465 4.660 0.073 0.000 0.309 38 W C 2.290 178.729 176.519 -0.132 0.000 1.206 38 W CA 1.461 58.587 57.345 -0.366 0.000 1.284 38 W CB -0.040 29.199 29.460 -0.369 0.000 1.145 38 W HN 0.076 nan 8.180 nan 0.000 0.502 39 K N 0.180 120.520 120.400 -0.099 0.000 2.044 39 K HA -0.227 4.139 4.320 0.075 0.000 0.210 39 K C 1.584 178.089 176.600 -0.158 0.000 1.049 39 K CA 2.117 58.305 56.287 -0.165 0.000 0.927 39 K CB -0.504 31.999 32.500 0.005 0.000 0.713 39 K HN 0.036 nan 8.250 nan 0.000 0.443 40 D N 0.060 120.467 120.400 0.012 0.000 2.144 40 D HA -0.163 4.522 4.640 0.075 0.000 0.199 40 D C 1.707 178.034 176.300 0.045 0.000 0.984 40 D CA 0.973 55.027 54.000 0.091 0.000 0.834 40 D CB -0.110 40.846 40.800 0.261 0.000 0.955 40 D HN 0.106 nan 8.370 nan 0.000 0.465 41 F N 0.371 120.183 119.950 -0.230 0.000 2.206 41 F HA -0.107 4.469 4.527 0.082 0.000 0.298 41 F C 1.980 177.468 175.800 -0.519 0.000 1.090 41 F CA 0.694 58.384 58.000 -0.518 0.000 1.323 41 F CB -0.293 38.128 39.000 -0.965 0.000 1.028 41 F HN -0.196 nan 8.300 nan 0.000 0.492 42 F N 2.378 121.620 119.950 -1.180 0.000 2.098 42 F HA -0.093 4.479 4.527 0.074 0.000 0.294 42 F C 2.596 177.687 175.800 -1.182 0.000 1.107 42 F CA 2.123 59.211 58.000 -1.520 0.000 1.234 42 F CB -0.868 37.217 39.000 -1.525 0.000 1.002 42 F HN 0.051 nan 8.300 nan 0.000 0.472 43 K N 0.462 120.460 120.400 -0.670 0.000 2.218 43 K HA -0.165 4.200 4.320 0.075 0.000 0.205 43 K C 2.037 178.291 176.600 -0.576 0.000 1.046 43 K CA 1.454 57.422 56.287 -0.533 0.000 0.933 43 K CB -0.926 31.416 32.500 -0.264 0.000 0.728 43 K HN 0.234 nan 8.250 nan 0.000 0.454 44 A N 1.381 123.839 122.820 -0.604 0.000 1.940 44 A HA -0.115 4.251 4.320 0.075 0.000 0.219 44 A C 1.780 179.030 177.584 -0.558 0.000 1.176 44 A CA 1.584 53.259 52.037 -0.603 0.000 0.631 44 A CB -0.609 17.869 19.000 -0.868 0.000 0.814 44 A HN 0.704 nan 8.150 nan 0.000 0.446 45 F N -1.512 118.044 119.950 -0.657 0.000 2.831 45 F HA 0.331 4.904 4.527 0.076 0.000 0.334 45 F C 0.696 176.208 175.800 -0.480 0.000 1.071 45 F CA -0.216 57.509 58.000 -0.459 0.000 1.172 45 F CB -0.547 38.291 39.000 -0.270 0.000 1.054 45 F HN 0.052 nan 8.300 nan 0.000 0.572 46 S N 0.558 115.377 115.700 -1.468 0.000 2.562 46 S HA 0.285 4.800 4.470 0.075 0.000 0.281 46 S C 0.123 174.324 174.600 -0.665 0.000 1.333 46 S CA -0.093 57.263 58.200 -1.407 0.000 1.052 46 S CB -0.036 61.719 63.200 -2.408 0.000 0.884 46 S HN 0.386 nan 8.310 nan 0.000 0.506 47 F N -1.148 118.627 119.950 -0.291 0.000 2.973 47 F HA -0.198 4.375 4.527 0.077 0.000 0.299 47 F C 0.592 176.321 175.800 -0.118 0.000 0.737 47 F CA 1.233 59.142 58.000 -0.151 0.000 1.151 47 F CB -2.195 36.713 39.000 -0.153 0.000 1.440 47 F HN 0.642 nan 8.300 nan 0.000 0.367 48 K N -0.151 120.230 120.400 -0.031 0.000 2.280 48 K HA 0.465 4.831 4.320 0.075 0.000 0.234 48 K C 0.312 176.914 176.600 0.005 0.000 1.028 48 K CA -1.204 55.075 56.287 -0.014 0.000 0.882 48 K CB 0.842 33.311 32.500 -0.052 0.000 1.194 48 K HN -0.151 nan 8.250 nan 0.000 0.458 49 N N 2.210 120.915 118.700 0.010 0.000 2.530 49 N HA 0.074 4.860 4.740 0.075 0.000 0.277 49 N C -1.695 173.828 175.510 0.021 0.000 1.168 49 N CA -1.508 51.553 53.050 0.017 0.000 0.979 49 N CB 0.714 39.208 38.487 0.011 0.000 1.141 49 N HN 0.362 nan 8.380 nan 0.000 0.459 50 P HA -0.150 nan 4.420 nan 0.000 0.218 50 P C 0.497 177.799 177.300 0.003 0.000 1.152 50 P CA 1.469 64.582 63.100 0.022 0.000 0.857 50 P CB 0.168 31.876 31.700 0.013 0.000 0.787 51 c N -0.266 118.333 118.600 -0.002 0.000 2.625 51 c HA 0.195 4.810 4.570 0.075 0.000 0.285 51 c C 1.182 175.268 174.090 -0.006 0.000 1.279 51 c CA -0.394 55.928 56.329 -0.011 0.000 1.698 51 c CB -1.975 40.526 42.510 -0.014 0.000 1.821 51 c HN 0.238 nan 8.230 nan 0.000 0.600 52 D N 1.910 122.310 120.400 -0.001 0.000 2.943 52 D HA 0.380 5.065 4.640 0.075 0.000 0.249 52 D C -0.303 175.991 176.300 -0.010 0.000 1.231 52 D CA 0.511 54.508 54.000 -0.006 0.000 0.979 52 D CB -0.181 40.613 40.800 -0.010 0.000 1.053 52 D HN 0.432 nan 8.370 nan 0.000 0.504 53 L N 0.706 121.930 121.223 0.002 0.000 2.479 53 L HA 0.515 4.900 4.340 0.075 0.000 0.255 53 L C -0.447 176.438 176.870 0.026 0.000 1.026 53 L CA -1.006 53.840 54.840 0.010 0.000 0.842 53 L CB 2.441 44.532 42.059 0.053 0.000 1.444 53 L HN -0.010 nan 8.230 nan 0.000 0.409 54 D N 0.131 120.552 120.400 0.036 0.000 2.626 54 D HA 0.196 4.881 4.640 0.075 0.000 0.278 54 D C 0.457 176.799 176.300 0.069 0.000 1.211 54 D CA -0.646 53.379 54.000 0.042 0.000 0.903 54 D CB 1.469 42.280 40.800 0.019 0.000 1.408 54 D HN 0.216 nan 8.370 nan 0.000 0.454 55 L N 0.382 121.636 121.223 0.052 0.000 2.270 55 L HA -0.091 4.294 4.340 0.075 0.000 0.217 55 L C 2.233 179.144 176.870 0.068 0.000 1.107 55 L CA 2.369 57.234 54.840 0.041 0.000 0.772 55 L CB -1.596 40.474 42.059 0.018 0.000 0.902 55 L HN 0.803 nan 8.230 nan 0.000 0.439 56 G N -2.141 106.694 108.800 0.058 0.000 2.603 56 G HA2 -0.080 3.925 3.960 0.075 0.000 0.214 56 G HA3 -0.080 3.925 3.960 0.075 0.000 0.214 56 G C 1.657 176.599 174.900 0.069 0.000 1.140 56 G CA 0.551 45.687 45.100 0.060 0.000 0.800 56 G HN 0.367 nan 8.290 nan 0.000 0.533 57 S N 0.310 116.031 115.700 0.035 0.000 2.381 57 S HA -0.189 4.326 4.470 0.075 0.000 0.230 57 S C 1.515 176.039 174.600 -0.127 0.000 1.052 57 S CA 1.290 59.427 58.200 -0.105 0.000 1.068 57 S CB -0.390 62.673 63.200 -0.228 0.000 0.918 57 S HN 0.549 nan 8.310 nan 0.000 0.448 58 Y N 1.091 121.526 120.300 0.226 0.000 2.571 58 Y HA 0.317 4.915 4.550 0.079 0.000 0.275 58 Y C 1.686 177.823 175.900 0.395 0.000 1.179 58 Y CA -0.494 57.813 58.100 0.344 0.000 1.242 58 Y CB -0.111 38.684 38.460 0.558 0.000 1.126 58 Y HN 0.122 nan 8.280 nan 0.000 0.524 59 K N 0.734 121.344 120.400 0.350 0.000 2.044 59 K HA -0.222 4.144 4.320 0.075 0.000 0.210 59 K C 1.152 177.889 176.600 0.229 0.000 1.049 59 K CA 2.282 58.727 56.287 0.264 0.000 0.927 59 K CB -0.004 32.575 32.500 0.130 0.000 0.713 59 K HN 0.218 nan 8.250 nan 0.000 0.443 60 D N 0.016 120.521 120.400 0.175 0.000 2.117 60 D HA -0.174 4.512 4.640 0.075 0.000 0.197 60 D C 1.683 178.079 176.300 0.160 0.000 0.987 60 D CA 0.957 55.037 54.000 0.132 0.000 0.829 60 D CB -0.358 40.496 40.800 0.091 0.000 0.961 60 D HN 0.215 nan 8.370 nan 0.000 0.460 61 F N 1.025 121.021 119.950 0.076 0.000 2.046 61 F HA -0.239 4.331 4.527 0.071 0.000 0.297 61 F C 2.057 177.810 175.800 -0.079 0.000 1.123 61 F CA 1.357 59.365 58.000 0.014 0.000 1.199 61 F CB -0.696 38.335 39.000 0.052 0.000 0.972 61 F HN -0.163 nan 8.300 nan 0.000 0.474 62 F N 0.608 120.540 119.950 -0.030 0.000 2.269 62 F HA -0.163 4.407 4.527 0.071 0.000 0.301 62 F C 2.528 178.232 175.800 -0.159 0.000 1.082 62 F CA 1.744 59.619 58.000 -0.209 0.000 1.360 62 F CB -1.417 37.550 39.000 -0.055 0.000 1.041 62 F HN -0.044 nan 8.300 nan 0.000 0.512 63 T N -1.285 113.310 114.554 0.068 0.000 2.777 63 T HA -0.149 4.246 4.350 0.075 0.000 0.266 63 T C 2.226 176.912 174.700 -0.023 0.000 1.040 63 T CA 1.721 63.843 62.100 0.037 0.000 1.141 63 T CB -0.361 68.535 68.868 0.047 0.000 0.868 63 T HN 0.174 nan 8.240 nan 0.000 0.444 64 S N 1.248 116.902 115.700 -0.076 0.000 2.406 64 S HA 0.123 4.638 4.470 0.075 0.000 0.228 64 S C 2.265 176.773 174.600 -0.154 0.000 1.020 64 S CA 0.755 58.905 58.200 -0.083 0.000 0.965 64 S CB -0.200 62.972 63.200 -0.047 0.000 0.798 64 S HN 0.556 nan 8.310 nan 0.000 0.488 65 A N 0.320 122.943 122.820 -0.329 0.000 2.238 65 A HA 0.261 4.626 4.320 0.075 0.000 0.210 65 A C 0.945 178.429 177.584 -0.166 0.000 1.179 65 A CA -0.037 51.785 52.037 -0.359 0.000 0.827 65 A CB -0.055 18.457 19.000 -0.813 0.000 0.856 65 A HN 0.316 nan 8.150 nan 0.000 0.488 66 Q N 1.503 121.265 119.800 -0.064 0.000 2.286 66 Q HA 0.308 4.693 4.340 0.075 0.000 0.267 66 Q C -0.501 175.519 176.000 0.032 0.000 1.028 66 Q CA 0.623 56.446 55.803 0.034 0.000 0.901 66 Q CB 0.237 29.025 28.738 0.083 0.000 1.183 66 Q HN 0.627 nan 8.270 nan 0.000 0.392 67 Q N 2.402 122.232 119.800 0.050 0.000 2.235 67 Q HA 0.361 4.747 4.340 0.075 0.000 0.256 67 Q C -0.702 175.334 176.000 0.060 0.000 0.951 67 Q CA -0.799 55.034 55.803 0.051 0.000 0.890 67 Q CB 1.555 30.328 28.738 0.058 0.000 1.279 67 Q HN 0.544 nan 8.270 nan 0.000 0.444 68 Q N 1.231 121.059 119.800 0.047 0.000 2.337 68 Q HA 0.135 4.520 4.340 0.075 0.000 0.270 68 Q C -0.909 175.109 176.000 0.031 0.000 1.002 68 Q CA -0.216 55.608 55.803 0.035 0.000 0.888 68 Q CB 0.558 29.312 28.738 0.026 0.000 1.222 68 Q HN 0.256 nan 8.270 nan 0.000 0.400 69 L N 5.373 126.603 121.223 0.012 0.000 2.334 69 L HA 0.389 4.774 4.340 0.075 0.000 0.277 69 L C -1.991 174.871 176.870 -0.012 0.000 1.075 69 L CA -2.438 52.401 54.840 -0.001 0.000 0.804 69 L CB 0.231 42.260 42.059 -0.051 0.000 1.174 69 L HN 0.505 nan 8.230 nan 0.000 0.438 70 P HA 0.077 nan 4.420 nan 0.000 0.271 70 P C -0.561 176.727 177.300 -0.019 0.000 1.226 70 P CA -0.463 62.632 63.100 -0.008 0.000 0.765 70 P CB 0.420 32.120 31.700 -0.001 0.000 0.835 71 K N 3.745 124.133 120.400 -0.019 0.000 2.504 71 K HA -0.109 4.257 4.320 0.075 0.000 0.278 71 K C 0.699 177.290 176.600 -0.015 0.000 1.025 71 K CA 0.535 56.809 56.287 -0.021 0.000 1.093 71 K CB -0.250 32.241 32.500 -0.014 0.000 0.873 71 K HN 0.468 nan 8.250 nan 0.000 0.483 72 N N 1.559 120.252 118.700 -0.012 0.000 2.967 72 N HA -0.174 4.611 4.740 0.075 0.000 0.212 72 N C 0.139 175.683 175.510 0.055 0.000 0.884 72 N CA 1.383 54.443 53.050 0.015 0.000 1.030 72 N CB -0.665 37.827 38.487 0.008 0.000 1.018 72 N HN 0.563 nan 8.380 nan 0.000 0.596 73 K N 0.723 121.143 120.400 0.034 0.000 2.367 73 K HA 0.224 4.589 4.320 0.075 0.000 0.194 73 K C 0.115 176.791 176.600 0.126 0.000 1.027 73 K CA 0.097 56.439 56.287 0.090 0.000 1.075 73 K CB 0.851 33.357 32.500 0.010 0.000 0.845 73 K HN -0.041 nan 8.250 nan 0.000 0.529 74 V N 2.789 122.693 119.914 -0.016 0.000 2.585 74 V HA 0.052 4.217 4.120 0.075 0.000 0.296 74 V C 0.077 176.029 176.094 -0.237 0.000 1.035 74 V CA 0.327 62.519 62.300 -0.180 0.000 1.084 74 V CB 0.771 32.331 31.823 -0.438 0.000 0.953 74 V HN 0.245 nan 8.190 nan 0.000 0.483 75 M N 5.799 125.254 119.600 -0.242 0.000 2.464 75 M HA 0.661 5.186 4.480 0.075 0.000 0.308 75 M C -1.954 174.215 176.300 -0.218 0.000 1.127 75 M CA -0.353 54.805 55.300 -0.237 0.000 0.913 75 M CB 1.902 34.393 32.600 -0.182 0.000 1.689 75 M HN 0.466 nan 8.290 nan 0.000 0.445 76 F N 3.465 123.562 119.950 0.246 0.000 2.561 76 F HA 0.805 5.380 4.527 0.081 0.000 0.321 76 F C -0.718 175.295 175.800 0.355 0.000 1.065 76 F CA -0.343 57.817 58.000 0.267 0.000 0.934 76 F CB 1.600 40.718 39.000 0.197 0.000 1.215 76 F HN 0.625 nan 8.300 nan 0.000 0.471 77 W N -0.533 121.025 121.300 0.429 0.000 3.075 77 W HA 0.769 5.483 4.660 0.091 0.000 0.334 77 W C -1.944 174.746 176.519 0.285 0.000 1.243 77 W CA -1.289 56.198 57.345 0.237 0.000 1.170 77 W CB 1.382 30.873 29.460 0.051 0.000 1.452 77 W HN 0.360 nan 8.180 nan 0.000 0.572 78 S N 0.299 116.213 115.700 0.358 0.000 2.677 78 S HA 0.505 5.020 4.470 0.075 0.000 0.283 78 S C 0.427 175.207 174.600 0.300 0.000 1.159 78 S CA 0.076 58.426 58.200 0.251 0.000 1.001 78 S CB 1.245 64.552 63.200 0.177 0.000 1.032 78 S HN 1.460 nan 8.310 nan 0.000 0.487 79 G N 1.579 110.600 108.800 0.368 0.000 2.296 79 G HA2 -0.230 3.775 3.960 0.075 0.000 0.282 79 G HA3 -0.230 3.775 3.960 0.075 0.000 0.282 79 G C 0.370 175.402 174.900 0.220 0.000 1.014 79 G CA 0.775 46.032 45.100 0.263 0.000 0.812 79 G HN 1.641 nan 8.290 nan 0.000 0.508 80 V N -4.564 115.530 119.914 0.299 0.000 3.098 80 V HA 0.458 4.623 4.120 0.075 0.000 0.416 80 V C 1.264 177.339 176.094 -0.032 0.000 1.449 80 V CA 0.032 62.398 62.300 0.110 0.000 1.486 80 V CB -0.854 31.002 31.823 0.054 0.000 1.277 80 V HN 0.365 nan 8.190 nan 0.000 0.623 81 Y N 2.194 122.325 120.300 -0.283 0.000 2.002 81 Y HA -0.295 4.288 4.550 0.056 0.000 0.268 81 Y C 2.122 177.814 175.900 -0.347 0.000 1.177 81 Y CA 2.796 60.452 58.100 -0.740 0.000 1.111 81 Y CB -0.075 38.008 38.460 -0.629 0.000 0.952 81 Y HN 0.455 nan 8.280 nan 0.000 0.491 82 D N -0.274 120.186 120.400 0.101 0.000 2.104 82 D HA -0.179 4.506 4.640 0.075 0.000 0.194 82 D C 1.924 178.219 176.300 -0.008 0.000 0.994 82 D CA 1.955 55.998 54.000 0.072 0.000 0.830 82 D CB -0.289 40.545 40.800 0.057 0.000 0.959 82 D HN 0.499 nan 8.370 nan 0.000 0.452 83 E N 1.181 121.364 120.200 -0.028 0.000 2.077 83 E HA -0.090 4.305 4.350 0.075 0.000 0.193 83 E C 2.076 178.651 176.600 -0.042 0.000 0.989 83 E CA 1.114 57.498 56.400 -0.027 0.000 0.800 83 E CB -0.385 29.291 29.700 -0.040 0.000 0.746 83 E HN 0.249 nan 8.360 nan 0.000 0.452 84 A N 0.630 123.366 122.820 -0.140 0.000 1.877 84 A HA -0.231 4.134 4.320 0.075 0.000 0.216 84 A C 1.779 179.195 177.584 -0.280 0.000 1.186 84 A CA 1.945 53.856 52.037 -0.210 0.000 0.620 84 A CB -0.858 17.907 19.000 -0.392 0.000 0.822 84 A HN 0.303 nan 8.150 nan 0.000 0.443 85 H N -0.031 118.809 119.070 -0.383 0.000 2.389 85 H HA -0.053 4.542 4.556 0.066 0.000 0.299 85 H C 1.634 176.913 175.328 -0.083 0.000 1.081 85 H CA 1.434 57.314 56.048 -0.279 0.000 1.345 85 H CB -0.039 29.462 29.762 -0.435 0.000 1.393 85 H HN 0.448 nan 8.280 nan 0.000 0.520 86 D N -0.318 120.119 120.400 0.062 0.000 2.117 86 D HA -0.185 4.500 4.640 0.075 0.000 0.197 86 D C 1.863 178.241 176.300 0.130 0.000 0.987 86 D CA 1.017 55.070 54.000 0.088 0.000 0.829 86 D CB -0.381 40.469 40.800 0.082 0.000 0.961 86 D HN 0.356 nan 8.370 nan 0.000 0.460 87 Y N 1.744 122.046 120.300 0.003 0.000 2.200 87 Y HA -0.102 4.493 4.550 0.075 0.000 0.290 87 Y C 2.267 178.228 175.900 0.101 0.000 1.137 87 Y CA 1.253 59.383 58.100 0.049 0.000 1.163 87 Y CB -0.581 37.902 38.460 0.039 0.000 0.988 87 Y HN -0.070 nan 8.280 nan 0.000 0.518 88 A N 0.212 123.062 122.820 0.050 0.000 2.024 88 A HA -0.241 4.124 4.320 0.075 0.000 0.220 88 A C 1.363 178.937 177.584 -0.017 0.000 1.164 88 A CA 1.271 53.331 52.037 0.037 0.000 0.643 88 A CB -0.972 18.021 19.000 -0.011 0.000 0.806 88 A HN 0.726 nan 8.150 nan 0.000 0.451 89 N N -1.086 117.617 118.700 0.005 0.000 2.725 89 N HA -0.183 4.602 4.740 0.075 0.000 0.251 89 N C -0.605 174.933 175.510 0.046 0.000 1.031 89 N CA 0.514 53.572 53.050 0.014 0.000 0.720 89 N CB -1.381 37.084 38.487 -0.037 0.000 0.930 89 N HN 0.468 nan 8.380 nan 0.000 0.543 90 T N -0.899 113.720 114.554 0.109 0.000 3.704 90 T HA -0.126 4.270 4.350 0.075 0.000 0.388 90 T C 1.232 176.084 174.700 0.253 0.000 0.763 90 T CA 1.630 63.851 62.100 0.202 0.000 2.005 90 T CB -1.883 67.056 68.868 0.118 0.000 1.752 90 T HN 1.213 nan 8.240 nan 0.000 0.747 91 G N 0.468 109.396 108.800 0.213 0.000 2.220 91 G HA2 -0.418 3.587 3.960 0.075 0.000 0.269 91 G HA3 -0.418 3.587 3.960 0.075 0.000 0.269 91 G C 0.995 175.934 174.900 0.065 0.000 0.977 91 G CA 1.122 46.326 45.100 0.174 0.000 0.634 91 G HN 0.687 nan 8.290 nan 0.000 0.539 92 R N -0.028 120.482 120.500 0.017 0.000 2.075 92 R HA 0.089 4.474 4.340 0.075 0.000 0.232 92 R C 2.550 178.763 176.300 -0.146 0.000 1.126 92 R CA 1.723 57.791 56.100 -0.053 0.000 0.963 92 R CB -0.153 30.113 30.300 -0.057 0.000 0.858 92 R HN 0.468 nan 8.270 nan 0.000 0.435 93 K N -1.662 118.604 120.400 -0.223 0.000 2.240 93 K HA 0.080 4.445 4.320 0.075 0.000 0.202 93 K C -0.430 175.771 176.600 -0.664 0.000 1.053 93 K CA 0.615 56.608 56.287 -0.491 0.000 0.973 93 K CB 0.531 32.661 32.500 -0.616 0.000 0.924 93 K HN -0.077 nan 8.250 nan 0.000 0.477 94 Y N -0.015 120.204 120.300 -0.135 0.000 2.588 94 Y HA 0.332 4.923 4.550 0.069 0.000 0.343 94 Y C -0.332 175.534 175.900 -0.057 0.000 1.065 94 Y CA -1.572 56.472 58.100 -0.094 0.000 1.038 94 Y CB 1.277 39.677 38.460 -0.101 0.000 1.297 94 Y HN -0.039 nan 8.280 nan 0.000 0.467 95 I N -0.274 120.381 120.570 0.142 0.000 2.676 95 I HA 0.935 5.151 4.170 0.075 0.000 0.309 95 I C -0.243 175.940 176.117 0.111 0.000 0.990 95 I CA -0.470 60.885 61.300 0.091 0.000 1.168 95 I CB 2.142 40.180 38.000 0.062 0.000 1.343 95 I HN 0.682 nan 8.210 nan 0.000 0.482 96 T N 1.680 116.275 114.554 0.068 0.000 2.888 96 T HA 0.354 4.750 4.350 0.075 0.000 0.288 96 T C 0.618 175.267 174.700 -0.085 0.000 1.063 96 T CA -0.756 61.373 62.100 0.049 0.000 1.010 96 T CB 1.542 70.359 68.868 -0.085 0.000 1.214 96 T HN 0.731 nan 8.240 nan 0.000 0.533 97 L N 0.893 121.899 121.223 -0.362 0.000 2.043 97 L HA -0.018 4.367 4.340 0.075 0.000 0.212 97 L C 2.294 179.184 176.870 0.035 0.000 1.075 97 L CA 2.064 56.584 54.840 -0.534 0.000 0.752 97 L CB -1.242 40.637 42.059 -0.299 0.000 0.891 97 L HN 0.804 nan 8.230 nan 0.000 0.432 98 E N -0.109 120.237 120.200 0.243 0.000 2.267 98 E HA -0.181 4.214 4.350 0.075 0.000 0.197 98 E C 1.712 178.501 176.600 0.315 0.000 0.998 98 E CA 1.230 57.832 56.400 0.336 0.000 0.830 98 E CB -0.337 29.586 29.700 0.371 0.000 0.751 98 E HN 0.592 nan 8.360 nan 0.000 0.491 99 D N -0.219 120.288 120.400 0.178 0.000 2.333 99 D HA -0.027 4.658 4.640 0.075 0.000 0.208 99 D C 0.646 176.835 176.300 -0.185 0.000 0.984 99 D CA 0.629 54.618 54.000 -0.019 0.000 0.873 99 D CB -0.062 40.639 40.800 -0.165 0.000 0.935 99 D HN 0.251 nan 8.370 nan 0.000 0.521 100 T N -1.152 113.403 114.554 0.002 0.000 2.849 100 T HA 0.140 4.535 4.350 0.075 0.000 0.284 100 T C 1.423 176.067 174.700 -0.093 0.000 1.004 100 T CA -0.790 61.311 62.100 0.002 0.000 1.021 100 T CB 1.733 70.637 68.868 0.060 0.000 1.013 100 T HN -0.192 nan 8.240 nan 0.000 0.527 101 L N 2.204 123.172 121.223 -0.425 0.000 1.978 101 L HA 0.058 4.443 4.340 0.075 0.000 0.218 101 L C -0.878 175.833 176.870 -0.265 0.000 1.075 101 L CA 2.185 56.545 54.840 -0.800 0.000 0.767 101 L CB -1.746 39.928 42.059 -0.643 0.000 0.890 101 L HN 0.578 nan 8.230 nan 0.000 0.434 102 P HA -0.088 nan 4.420 nan 0.000 0.215 102 P C 1.621 179.084 177.300 0.271 0.000 1.153 102 P CA 1.836 65.013 63.100 0.128 0.000 0.853 102 P CB -0.416 31.396 31.700 0.186 0.000 0.788 103 G N -1.407 107.581 108.800 0.313 0.000 2.402 103 G HA2 -0.295 3.711 3.960 0.075 0.000 0.216 103 G HA3 -0.295 3.711 3.960 0.075 0.000 0.216 103 G C 1.600 176.781 174.900 0.467 0.000 1.162 103 G CA 0.523 45.940 45.100 0.528 0.000 0.777 103 G HN 0.233 nan 8.290 nan 0.000 0.539 104 Y N 0.842 121.267 120.300 0.208 0.000 2.181 104 Y HA -0.056 4.505 4.550 0.018 0.000 0.288 104 Y C 2.894 178.867 175.900 0.122 0.000 1.146 104 Y CA 1.774 60.004 58.100 0.217 0.000 1.164 104 Y CB -0.066 38.584 38.460 0.316 0.000 0.982 104 Y HN 0.128 nan 8.280 nan 0.000 0.515 105 M N -0.901 118.800 119.600 0.168 0.000 2.077 105 M HA -0.196 4.329 4.480 0.075 0.000 0.261 105 M C 1.353 177.585 176.300 -0.113 0.000 1.070 105 M CA 1.290 56.533 55.300 -0.095 0.000 1.125 105 M CB -0.252 32.098 32.600 -0.417 0.000 1.339 105 M HN 0.207 nan 8.290 nan 0.000 0.409 106 L N -0.180 121.054 121.223 0.019 0.000 2.592 106 L HA 0.105 4.490 4.340 0.075 0.000 0.227 106 L C 0.436 177.591 176.870 0.476 0.000 1.127 106 L CA 0.229 55.124 54.840 0.092 0.000 0.884 106 L CB -2.033 39.928 42.059 -0.164 0.000 1.065 106 L HN 0.249 nan 8.230 nan 0.000 0.457 107 N N 0.725 119.691 118.700 0.443 0.000 2.365 107 N HA -0.103 4.682 4.740 0.075 0.000 0.265 107 N C 0.959 176.597 175.510 0.212 0.000 1.288 107 N CA 0.956 54.234 53.050 0.379 0.000 0.869 107 N CB 0.394 39.000 38.487 0.199 0.000 1.071 107 N HN 0.156 nan 8.380 nan 0.000 0.480 108 S N -0.071 115.742 115.700 0.190 0.000 2.929 108 S HA -0.217 4.299 4.470 0.075 0.000 0.271 108 S C 0.238 174.944 174.600 0.177 0.000 1.295 108 S CA 0.607 58.865 58.200 0.097 0.000 1.277 108 S CB -1.747 61.459 63.200 0.010 0.000 1.557 108 S HN 0.546 nan 8.310 nan 0.000 0.666 109 L N 1.529 122.944 121.223 0.319 0.000 2.418 109 L HA 0.540 4.926 4.340 0.075 0.000 0.265 109 L C 0.328 177.464 176.870 0.443 0.000 1.143 109 L CA -0.468 54.593 54.840 0.370 0.000 0.809 109 L CB 0.654 42.933 42.059 0.367 0.000 1.124 109 L HN 0.039 nan 8.230 nan 0.000 0.456 110 V N 1.194 121.333 119.914 0.374 0.000 2.483 110 V HA 0.514 4.679 4.120 0.075 0.000 0.297 110 V C -0.905 175.396 176.094 0.345 0.000 1.027 110 V CA -0.440 61.976 62.300 0.193 0.000 0.855 110 V CB 1.338 33.221 31.823 0.100 0.000 0.995 110 V HN 0.885 nan 8.190 nan 0.000 0.424 111 W N 4.385 125.678 121.300 -0.012 0.000 3.066 111 W HA 0.798 5.501 4.660 0.070 0.000 0.330 111 W C -1.176 175.250 176.519 -0.154 0.000 1.253 111 W CA -1.065 56.249 57.345 -0.051 0.000 1.187 111 W CB 0.967 30.340 29.460 -0.144 0.000 1.434 111 W HN 0.862 nan 8.180 nan 0.000 0.572 112 c N 0.714 119.367 118.600 0.087 0.000 3.303 112 c HA 0.934 5.549 4.570 0.075 0.000 0.340 112 c C 0.419 174.690 174.090 0.301 0.000 1.274 112 c CA -0.168 56.168 56.329 0.013 0.000 1.234 112 c CB 1.230 43.726 42.510 -0.024 0.000 1.532 112 c HN 1.497 nan 8.230 nan 0.000 0.483 113 G N 0.583 109.574 108.800 0.320 0.000 2.547 113 G HA2 0.686 4.691 3.960 0.075 0.000 0.291 113 G HA3 0.686 4.691 3.960 0.075 0.000 0.291 113 G C -0.964 174.007 174.900 0.118 0.000 1.211 113 G CA -0.137 45.133 45.100 0.283 0.000 0.950 113 G HN 1.348 nan 8.290 nan 0.000 0.504 114 Q N -1.747 118.079 119.800 0.043 0.000 2.435 114 Q HA 0.426 4.811 4.340 0.075 0.000 0.282 114 Q C 0.129 176.142 176.000 0.022 0.000 1.020 114 Q CA -1.001 54.818 55.803 0.026 0.000 0.820 114 Q CB 1.836 30.582 28.738 0.014 0.000 1.436 114 Q HN 0.437 nan 8.270 nan 0.000 0.395 115 R N 0.412 120.950 120.500 0.063 0.000 2.119 115 R HA 0.197 4.582 4.340 0.075 0.000 0.222 115 R C 0.556 176.985 176.300 0.215 0.000 1.088 115 R CA 0.940 57.119 56.100 0.133 0.000 0.984 115 R CB 0.045 30.397 30.300 0.085 0.000 0.884 115 R HN 0.647 nan 8.270 nan 0.000 0.447 116 A N 2.127 125.027 122.820 0.134 0.000 2.407 116 A HA 0.118 4.484 4.320 0.075 0.000 0.248 116 A C -0.090 177.617 177.584 0.205 0.000 1.082 116 A CA -0.513 51.608 52.037 0.140 0.000 0.785 116 A CB 0.186 19.227 19.000 0.068 0.000 1.020 116 A HN 0.239 nan 8.150 nan 0.000 0.489 117 N N 2.347 121.201 118.700 0.257 0.000 2.345 117 N HA 0.031 4.817 4.740 0.075 0.000 0.243 117 N C -1.554 174.033 175.510 0.128 0.000 1.246 117 N CA -0.329 52.916 53.050 0.326 0.000 0.863 117 N CB 0.554 39.186 38.487 0.242 0.000 1.096 117 N HN 0.503 nan 8.380 nan 0.000 0.446 118 P HA 0.029 nan 4.420 nan 0.000 0.242 118 P C 0.618 177.984 177.300 0.109 0.000 1.197 118 P CA 0.760 63.992 63.100 0.220 0.000 0.765 118 P CB 0.421 32.228 31.700 0.179 0.000 0.936 119 G N -0.395 108.287 108.800 -0.197 0.000 2.211 119 G HA2 -0.149 3.856 3.960 0.075 0.000 0.201 119 G HA3 -0.149 3.856 3.960 0.075 0.000 0.201 119 G C -0.174 174.584 174.900 -0.236 0.000 0.997 119 G CA -0.080 44.456 45.100 -0.940 0.000 0.652 119 G HN 0.453 nan 8.290 nan 0.000 0.500 120 F N -0.524 119.350 119.950 -0.127 0.000 2.631 120 F HA 0.775 5.348 4.527 0.076 0.000 0.308 120 F C -0.954 174.915 175.800 0.116 0.000 1.097 120 F CA -2.724 55.328 58.000 0.087 0.000 0.952 120 F CB 0.676 39.892 39.000 0.360 0.000 1.307 120 F HN -0.058 nan 8.300 nan 0.000 0.450 121 N N 1.440 120.203 118.700 0.105 0.000 2.472 121 N HA 0.205 4.990 4.740 0.075 0.000 0.277 121 N C -0.196 175.324 175.510 0.017 0.000 1.081 121 N CA 0.086 53.128 53.050 -0.013 0.000 0.973 121 N CB 1.271 39.786 38.487 0.048 0.000 1.105 121 N HN 0.922 nan 8.380 nan 0.000 0.470 122 E N 1.783 121.934 120.200 -0.081 0.000 2.562 122 E HA 0.108 4.504 4.350 0.075 0.000 0.214 122 E C 0.553 177.168 176.600 0.024 0.000 0.979 122 E CA 0.035 56.436 56.400 0.001 0.000 1.002 122 E CB 0.877 30.532 29.700 -0.075 0.000 1.048 122 E HN 0.511 nan 8.360 nan 0.000 0.488 123 K N 0.198 120.604 120.400 0.009 0.000 2.240 123 K HA 0.178 4.543 4.320 0.075 0.000 0.202 123 K C 0.376 176.994 176.600 0.030 0.000 1.053 123 K CA 0.412 56.709 56.287 0.016 0.000 0.973 123 K CB 1.286 33.787 32.500 0.003 0.000 0.924 123 K HN -0.103 nan 8.250 nan 0.000 0.477 124 V N 0.003 119.937 119.914 0.032 0.000 3.178 124 V HA 0.351 4.516 4.120 0.075 0.000 0.302 124 V C -1.888 174.229 176.094 0.039 0.000 1.262 124 V CA -0.837 61.484 62.300 0.035 0.000 1.030 124 V CB 2.028 33.866 31.823 0.024 0.000 1.074 124 V HN 0.200 nan 8.190 nan 0.000 0.438 125 c N 5.507 124.127 118.600 0.033 0.000 2.634 125 c HA 0.699 5.314 4.570 0.075 0.000 0.313 125 c C -2.473 171.626 174.090 0.015 0.000 1.198 125 c CA -0.950 55.392 56.329 0.021 0.000 1.605 125 c CB 2.097 44.609 42.510 0.003 0.000 2.196 125 c HN 0.859 nan 8.230 nan 0.000 0.486 126 P HA 0.093 nan 4.420 nan 0.000 0.270 126 P C -0.950 176.366 177.300 0.028 0.000 1.223 126 P CA 0.328 63.436 63.100 0.014 0.000 0.785 126 P CB 0.608 32.310 31.700 0.003 0.000 0.923 127 D N 0.342 120.769 120.400 0.045 0.000 2.341 127 D HA 0.022 4.707 4.640 0.075 0.000 0.245 127 D C 1.177 177.552 176.300 0.126 0.000 1.106 127 D CA -0.402 53.649 54.000 0.087 0.000 0.905 127 D CB 0.212 41.060 40.800 0.081 0.000 1.202 127 D HN 0.223 nan 8.370 nan 0.000 0.426 128 F N 2.950 122.903 119.950 0.005 0.000 2.067 128 F HA -0.354 4.218 4.527 0.075 0.000 0.295 128 F C 1.940 177.760 175.800 0.033 0.000 1.142 128 F CA 2.137 60.151 58.000 0.023 0.000 1.230 128 F CB -0.329 38.688 39.000 0.029 0.000 0.941 128 F HN 0.439 nan 8.300 nan 0.000 0.518 129 K N -0.169 120.392 120.400 0.269 0.000 2.293 129 K HA -0.169 4.196 4.320 0.075 0.000 0.204 129 K C 1.787 178.412 176.600 0.042 0.000 1.045 129 K CA 1.828 58.200 56.287 0.142 0.000 0.933 129 K CB -1.261 31.337 32.500 0.163 0.000 0.736 129 K HN 0.403 nan 8.250 nan 0.000 0.463 130 T N 0.110 114.681 114.554 0.029 0.000 2.821 130 T HA -0.045 4.350 4.350 0.075 0.000 0.267 130 T C 1.034 175.723 174.700 -0.019 0.000 1.046 130 T CA 0.732 62.837 62.100 0.008 0.000 1.139 130 T CB -0.201 68.674 68.868 0.012 0.000 0.871 130 T HN 0.215 nan 8.240 nan 0.000 0.454 131 c N 2.997 121.564 118.600 -0.054 0.000 2.382 131 c HA 0.471 5.086 4.570 0.075 0.000 0.363 131 c C -1.922 172.121 174.090 -0.079 0.000 1.213 131 c CA -1.905 54.384 56.329 -0.066 0.000 2.363 131 c CB 0.953 43.413 42.510 -0.083 0.000 2.397 131 c HN 0.332 nan 8.230 nan 0.000 0.573 132 P HA 0.086 nan 4.420 nan 0.000 0.272 132 P C 0.825 178.085 177.300 -0.066 0.000 1.223 132 P CA 0.106 63.179 63.100 -0.045 0.000 0.784 132 P CB 0.369 32.054 31.700 -0.025 0.000 0.923 133 V N 0.926 120.807 119.914 -0.054 0.000 2.282 133 V HA -0.316 3.849 4.120 0.075 0.000 0.249 133 V C 2.549 178.631 176.094 -0.019 0.000 1.057 133 V CA 2.265 64.533 62.300 -0.053 0.000 1.032 133 V CB -2.082 29.735 31.823 -0.010 0.000 0.645 133 V HN 0.631 nan 8.190 nan 0.000 0.447 134 Q N 2.043 121.844 119.800 0.002 0.000 2.308 134 Q HA -0.184 4.201 4.340 0.075 0.000 0.209 134 Q C 2.015 178.032 176.000 0.028 0.000 0.985 134 Q CA 2.629 58.446 55.803 0.024 0.000 0.881 134 Q CB -0.609 28.142 28.738 0.021 0.000 0.917 134 Q HN 0.697 nan 8.270 nan 0.000 0.443 135 A N 1.523 124.346 122.820 0.005 0.000 1.901 135 A HA -0.006 4.359 4.320 0.075 0.000 0.210 135 A C 2.269 179.856 177.584 0.006 0.000 1.208 135 A CA 0.743 52.790 52.037 0.017 0.000 0.644 135 A CB -0.450 18.546 19.000 -0.008 0.000 0.863 135 A HN 0.341 nan 8.150 nan 0.000 0.454 136 R N 0.478 120.930 120.500 -0.080 0.000 2.103 136 R HA -0.166 4.219 4.340 0.075 0.000 0.242 136 R C 0.754 177.034 176.300 -0.034 0.000 1.142 136 R CA 2.019 58.000 56.100 -0.198 0.000 0.960 136 R CB -0.187 29.831 30.300 -0.469 0.000 0.858 136 R HN 0.618 nan 8.270 nan 0.000 0.439 137 E N -0.297 119.940 120.200 0.062 0.000 2.501 137 E HA 0.023 4.418 4.350 0.075 0.000 0.200 137 E C 1.107 177.768 176.600 0.101 0.000 1.016 137 E CA -0.051 56.479 56.400 0.216 0.000 0.921 137 E CB 0.800 30.599 29.700 0.165 0.000 1.034 137 E HN 0.226 nan 8.360 nan 0.000 0.468 138 S N 0.592 116.375 115.700 0.137 0.000 2.365 138 S HA -0.219 4.296 4.470 0.075 0.000 0.225 138 S C 1.586 176.334 174.600 0.247 0.000 1.039 138 S CA 1.333 59.648 58.200 0.193 0.000 1.033 138 S CB -0.095 63.289 63.200 0.307 0.000 0.887 138 S HN 0.444 nan 8.310 nan 0.000 0.447 139 F N -0.038 119.966 119.950 0.090 0.000 2.104 139 F HA 0.165 4.735 4.527 0.070 0.000 0.288 139 F C 1.772 177.470 175.800 -0.171 0.000 1.107 139 F CA 1.235 59.115 58.000 -0.201 0.000 1.208 139 F CB -0.684 38.009 39.000 -0.512 0.000 1.033 139 F HN 0.258 nan 8.300 nan 0.000 0.478 140 W N 0.717 122.221 121.300 0.340 0.000 2.425 140 W HA 0.029 4.731 4.660 0.071 0.000 0.277 140 W C 2.531 179.106 176.519 0.092 0.000 1.231 140 W CA 1.085 58.603 57.345 0.288 0.000 1.248 140 W CB -0.972 28.786 29.460 0.497 0.000 1.117 140 W HN 0.192 nan 8.180 nan 0.000 0.568 141 G N 0.055 108.825 108.800 -0.050 0.000 2.414 141 G HA2 -0.292 3.713 3.960 0.075 0.000 0.215 141 G HA3 -0.292 3.713 3.960 0.075 0.000 0.215 141 G C 1.376 175.710 174.900 -0.942 0.000 1.188 141 G CA 1.265 45.670 45.100 -1.159 0.000 0.783 141 G HN 0.098 nan 8.290 nan 0.000 0.537 142 M N 1.740 120.937 119.600 -0.671 0.000 2.080 142 M HA 0.126 4.651 4.480 0.075 0.000 0.260 142 M C 2.680 178.357 176.300 -1.038 0.000 1.068 142 M CA 1.651 56.548 55.300 -0.670 0.000 1.109 142 M CB -0.653 31.678 32.600 -0.449 0.000 1.342 142 M HN 0.244 nan 8.290 nan 0.000 0.405 143 A N -1.083 120.908 122.820 -1.382 0.000 1.892 143 A HA -0.204 4.161 4.320 0.075 0.000 0.218 143 A C 2.306 179.687 177.584 -0.339 0.000 1.188 143 A CA 2.536 53.837 52.037 -1.226 0.000 0.631 143 A CB -1.358 17.284 19.000 -0.597 0.000 0.822 143 A HN 0.596 nan 8.150 nan 0.000 0.447 144 S N -0.014 115.636 115.700 -0.083 0.000 2.370 144 S HA -0.129 4.386 4.470 0.075 0.000 0.226 144 S C 2.327 177.027 174.600 0.166 0.000 1.033 144 S CA 1.495 59.813 58.200 0.197 0.000 1.011 144 S CB -0.331 63.058 63.200 0.315 0.000 0.852 144 S HN 0.676 nan 8.310 nan 0.000 0.457 145 S N 1.106 116.783 115.700 -0.039 0.000 2.348 145 S HA -0.104 4.411 4.470 0.075 0.000 0.221 145 S C 2.160 176.784 174.600 0.039 0.000 1.033 145 S CA 1.269 59.470 58.200 0.002 0.000 1.010 145 S CB -0.633 62.517 63.200 -0.083 0.000 0.891 145 S HN 0.542 nan 8.310 nan 0.000 0.442 146 S N 0.225 115.878 115.700 -0.077 0.000 2.370 146 S HA -0.190 4.325 4.470 0.075 0.000 0.226 146 S C 1.732 176.442 174.600 0.184 0.000 1.033 146 S CA 1.502 59.711 58.200 0.016 0.000 1.011 146 S CB -0.590 62.561 63.200 -0.080 0.000 0.852 146 S HN 0.580 nan 8.310 nan 0.000 0.457 147 Y N 2.196 122.532 120.300 0.059 0.000 2.070 147 Y HA -0.111 4.486 4.550 0.080 0.000 0.280 147 Y C 2.470 178.497 175.900 0.211 0.000 1.148 147 Y CA 1.567 59.749 58.100 0.137 0.000 1.125 147 Y CB -1.245 37.319 38.460 0.174 0.000 0.975 147 Y HN 0.275 nan 8.280 nan 0.000 0.492 148 A N -0.531 122.461 122.820 0.287 0.000 1.908 148 A HA -0.321 4.044 4.320 0.075 0.000 0.218 148 A C 2.119 179.756 177.584 0.087 0.000 1.181 148 A CA 2.138 54.310 52.037 0.224 0.000 0.627 148 A CB -1.525 17.541 19.000 0.110 0.000 0.818 148 A HN 0.785 nan 8.150 nan 0.000 0.445 149 H N 0.178 119.265 119.070 0.029 0.000 2.422 149 H HA -0.056 4.545 4.556 0.074 0.000 0.298 149 H C 1.810 177.141 175.328 0.004 0.000 1.098 149 H CA 1.856 57.912 56.048 0.013 0.000 1.315 149 H CB -0.028 29.744 29.762 0.017 0.000 1.382 149 H HN 0.417 nan 8.280 nan 0.000 0.523 150 S N -0.118 115.573 115.700 -0.015 0.000 2.558 150 S HA 0.302 4.817 4.470 0.075 0.000 0.217 150 S C 0.806 175.334 174.600 -0.122 0.000 0.975 150 S CA 0.167 58.330 58.200 -0.063 0.000 0.912 150 S CB 0.076 63.291 63.200 0.025 0.000 0.776 150 S HN 0.625 nan 8.310 nan 0.000 0.526 151 A N 2.026 124.753 122.820 -0.154 0.000 2.511 151 A HA 0.295 4.660 4.320 0.075 0.000 0.242 151 A C 0.276 177.789 177.584 -0.118 0.000 1.069 151 A CA 0.179 52.119 52.037 -0.162 0.000 0.763 151 A CB 0.207 19.144 19.000 -0.106 0.000 1.001 151 A HN 0.416 nan 8.150 nan 0.000 0.498 152 E N 0.696 120.838 120.200 -0.097 0.000 2.277 152 E HA 0.559 4.954 4.350 0.075 0.000 0.266 152 E C 0.753 177.318 176.600 -0.059 0.000 0.901 152 E CA -0.221 56.138 56.400 -0.069 0.000 0.782 152 E CB 1.766 31.438 29.700 -0.047 0.000 1.228 152 E HN 1.350 nan 8.360 nan 0.000 0.424 153 G N 2.073 110.846 108.800 -0.046 0.000 2.574 153 G HA2 -0.334 3.672 3.960 0.075 0.000 0.286 153 G HA3 -0.334 3.672 3.960 0.075 0.000 0.286 153 G C -0.303 174.567 174.900 -0.050 0.000 1.212 153 G CA -0.055 45.026 45.100 -0.032 0.000 0.979 153 G HN 0.612 nan 8.290 nan 0.000 0.557 154 E N -0.568 119.619 120.200 -0.022 0.000 2.373 154 E HA 0.466 4.861 4.350 0.075 0.000 0.267 154 E C -0.239 176.353 176.600 -0.013 0.000 1.032 154 E CA -0.257 56.134 56.400 -0.016 0.000 0.889 154 E CB 1.784 31.496 29.700 0.020 0.000 0.984 154 E HN 0.394 nan 8.360 nan 0.000 0.425 155 V N 2.324 122.230 119.914 -0.014 0.000 2.823 155 V HA 0.347 4.513 4.120 0.075 0.000 0.312 155 V C -0.394 175.733 176.094 0.055 0.000 1.072 155 V CA -0.496 61.823 62.300 0.031 0.000 0.937 155 V CB 2.581 34.457 31.823 0.089 0.000 1.013 155 V HN 0.701 nan 8.190 nan 0.000 0.430 156 T N 3.626 118.202 114.554 0.036 0.000 2.863 156 T HA 0.549 4.945 4.350 0.075 0.000 0.285 156 T C -1.749 173.026 174.700 0.125 0.000 1.009 156 T CA -0.308 61.779 62.100 -0.022 0.000 0.989 156 T CB 1.292 69.977 68.868 -0.305 0.000 1.004 156 T HN 0.503 nan 8.240 nan 0.000 0.455 157 Y N 3.247 123.505 120.300 -0.071 0.000 2.329 157 Y HA 0.634 5.227 4.550 0.073 0.000 0.328 157 Y C -0.946 174.879 175.900 -0.124 0.000 0.992 157 Y CA -1.794 56.253 58.100 -0.089 0.000 1.151 157 Y CB 1.392 39.706 38.460 -0.243 0.000 1.150 157 Y HN 0.655 nan 8.280 nan 0.000 0.450 158 M N 8.422 127.945 119.600 -0.130 0.000 2.180 158 M HA 0.687 5.213 4.480 0.075 0.000 0.350 158 M C -1.437 174.619 176.300 -0.407 0.000 1.125 158 M CA -0.785 54.367 55.300 -0.246 0.000 1.031 158 M CB 0.651 33.199 32.600 -0.087 0.000 1.623 158 M HN 0.533 nan 8.290 nan 0.000 0.451 159 V N 0.991 120.638 119.914 -0.444 0.000 3.074 159 V HA 0.628 4.794 4.120 0.075 0.000 0.314 159 V C -1.052 174.930 176.094 -0.186 0.000 1.117 159 V CA -0.944 61.130 62.300 -0.377 0.000 1.014 159 V CB 1.934 33.458 31.823 -0.499 0.000 1.057 159 V HN 0.781 nan 8.190 nan 0.000 0.438 160 D N 1.793 122.138 120.400 -0.093 0.000 2.313 160 D HA 0.493 5.178 4.640 0.075 0.000 0.239 160 D C 0.849 177.138 176.300 -0.019 0.000 1.142 160 D CA 0.479 54.456 54.000 -0.039 0.000 0.847 160 D CB 1.436 42.242 40.800 0.009 0.000 1.082 160 D HN 0.956 nan 8.370 nan 0.000 0.480 161 G N 2.001 110.800 108.800 -0.003 0.000 3.337 161 G HA2 0.034 4.039 3.960 0.075 0.000 0.246 161 G HA3 0.034 4.039 3.960 0.075 0.000 0.246 161 G C 0.572 175.567 174.900 0.159 0.000 1.131 161 G CA -0.320 44.832 45.100 0.086 0.000 0.773 161 G HN 0.391 nan 8.290 nan 0.000 0.544 162 S N -0.200 115.562 115.700 0.103 0.000 2.651 162 S HA 0.182 4.697 4.470 0.075 0.000 0.246 162 S C 0.092 174.716 174.600 0.040 0.000 1.039 162 S CA -0.616 57.628 58.200 0.073 0.000 1.013 162 S CB 0.035 63.276 63.200 0.069 0.000 0.861 162 S HN 0.491 nan 8.310 nan 0.000 0.485 163 N N 2.550 121.273 118.700 0.038 0.000 2.558 163 N HA 0.234 5.019 4.740 0.075 0.000 0.242 163 N C -1.812 173.713 175.510 0.025 0.000 0.979 163 N CA -2.208 50.858 53.050 0.027 0.000 0.931 163 N CB 1.336 39.840 38.487 0.028 0.000 1.122 163 N HN -0.049 nan 8.380 nan 0.000 0.508 164 P HA -0.188 nan 4.420 nan 0.000 0.217 164 P C 0.375 177.684 177.300 0.016 0.000 1.148 164 P CA 1.371 64.480 63.100 0.016 0.000 0.828 164 P CB 0.345 32.051 31.700 0.010 0.000 0.783 165 K N -0.810 119.599 120.400 0.016 0.000 2.361 165 K HA 0.155 4.520 4.320 0.075 0.000 0.196 165 K C 0.220 176.831 176.600 0.018 0.000 1.039 165 K CA 0.344 56.640 56.287 0.015 0.000 1.001 165 K CB 0.520 33.028 32.500 0.012 0.000 0.795 165 K HN 0.025 nan 8.250 nan 0.000 0.495 166 V N 3.704 123.632 119.914 0.022 0.000 2.447 166 V HA 0.199 4.365 4.120 0.075 0.000 0.292 166 V C -2.480 173.632 176.094 0.030 0.000 1.021 166 V CA -2.137 60.178 62.300 0.025 0.000 0.850 166 V CB 1.423 33.263 31.823 0.029 0.000 1.005 166 V HN 0.037 nan 8.190 nan 0.000 0.426 167 P HA 0.138 nan 4.420 nan 0.000 0.269 167 P C 0.875 178.209 177.300 0.056 0.000 1.209 167 P CA 0.158 63.286 63.100 0.046 0.000 0.776 167 P CB 1.358 33.087 31.700 0.048 0.000 0.876 168 A N 3.310 126.174 122.820 0.073 0.000 1.896 168 A HA -0.210 4.155 4.320 0.075 0.000 0.220 168 A C 0.971 178.640 177.584 0.142 0.000 1.206 168 A CA 1.614 53.688 52.037 0.061 0.000 0.647 168 A CB -1.420 17.613 19.000 0.053 0.000 0.828 168 A HN 0.698 nan 8.150 nan 0.000 0.455 169 Y N -0.084 120.284 120.300 0.114 0.000 2.360 169 Y HA 0.638 5.233 4.550 0.074 0.000 0.337 169 Y C -0.138 175.865 175.900 0.172 0.000 1.039 169 Y CA -1.325 56.903 58.100 0.214 0.000 1.109 169 Y CB 1.012 39.627 38.460 0.257 0.000 1.201 169 Y HN 0.246 nan 8.280 nan 0.000 0.458 170 R N 6.318 126.259 120.500 -0.932 0.000 2.564 170 R HA 0.264 4.649 4.340 0.075 0.000 0.284 170 R C -2.463 173.331 176.300 -0.842 0.000 1.031 170 R CA -1.873 53.808 56.100 -0.697 0.000 0.904 170 R CB 1.965 32.123 30.300 -0.236 0.000 1.199 170 R HN 0.430 nan 8.270 nan 0.000 0.443 171 P HA -0.188 nan 4.420 nan 0.000 0.220 171 P C 0.196 177.383 177.300 -0.188 0.000 1.144 171 P CA 1.351 64.309 63.100 -0.238 0.000 0.800 171 P CB 0.199 31.851 31.700 -0.080 0.000 0.772 172 D N -1.665 118.633 120.400 -0.169 0.000 2.772 172 D HA 0.050 4.735 4.640 0.075 0.000 0.272 172 D C -0.238 176.043 176.300 -0.032 0.000 1.314 172 D CA -0.308 53.620 54.000 -0.119 0.000 0.835 172 D CB -0.244 40.508 40.800 -0.080 0.000 1.080 172 D HN 0.061 nan 8.370 nan 0.000 0.482 173 S N -1.132 114.565 115.700 -0.006 0.000 2.693 173 S HA 0.346 4.861 4.470 0.075 0.000 0.276 173 S C 0.909 175.638 174.600 0.215 0.000 1.192 173 S CA -0.660 57.633 58.200 0.154 0.000 0.994 173 S CB 0.658 63.960 63.200 0.170 0.000 1.012 173 S HN -0.069 nan 8.310 nan 0.000 0.550 174 F N 0.209 120.216 119.950 0.094 0.000 2.202 174 F HA 0.001 4.575 4.527 0.079 0.000 0.301 174 F C 1.796 177.662 175.800 0.109 0.000 1.082 174 F CA 0.627 58.736 58.000 0.182 0.000 1.313 174 F CB -0.842 38.300 39.000 0.237 0.000 1.024 174 F HN 0.749 nan 8.300 nan 0.000 0.495 175 F N 0.495 120.512 119.950 0.112 0.000 2.075 175 F HA -0.024 4.548 4.527 0.075 0.000 0.297 175 F C 2.459 178.185 175.800 -0.124 0.000 1.113 175 F CA 1.838 59.782 58.000 -0.093 0.000 1.218 175 F CB -1.047 37.847 39.000 -0.176 0.000 0.984 175 F HN -0.087 nan 8.300 nan 0.000 0.472 176 G N -0.043 108.733 108.800 -0.040 0.000 2.443 176 G HA2 -0.205 3.800 3.960 0.075 0.000 0.219 176 G HA3 -0.205 3.800 3.960 0.075 0.000 0.219 176 G C 1.689 176.423 174.900 -0.275 0.000 1.131 176 G CA 0.757 45.782 45.100 -0.124 0.000 0.775 176 G HN 0.365 nan 8.290 nan 0.000 0.547 177 K N -1.152 119.016 120.400 -0.387 0.000 2.128 177 K HA 0.112 4.478 4.320 0.075 0.000 0.202 177 K C 1.718 177.878 176.600 -0.734 0.000 1.050 177 K CA 0.868 56.751 56.287 -0.673 0.000 0.966 177 K CB 0.064 31.898 32.500 -1.111 0.000 0.759 177 K HN 0.470 nan 8.250 nan 0.000 0.454 178 Y N 0.052 120.211 120.300 -0.236 0.000 2.512 178 Y HA 0.206 4.801 4.550 0.075 0.000 0.268 178 Y C 1.663 177.423 175.900 -0.232 0.000 1.102 178 Y CA -0.302 57.673 58.100 -0.210 0.000 1.261 178 Y CB 0.349 38.697 38.460 -0.187 0.000 1.250 178 Y HN -0.034 nan 8.280 nan 0.000 0.506 179 E N 0.433 120.500 120.200 -0.220 0.000 2.022 179 E HA -0.088 4.307 4.350 0.075 0.000 0.190 179 E C 1.813 177.967 176.600 -0.743 0.000 0.973 179 E CA 0.835 56.950 56.400 -0.475 0.000 0.816 179 E CB -0.322 29.026 29.700 -0.587 0.000 0.781 179 E HN 0.135 nan 8.360 nan 0.000 0.456 180 L N 1.847 122.332 121.223 -1.230 0.000 2.021 180 L HA -0.151 4.234 4.340 0.075 0.000 0.215 180 L C -1.043 175.595 176.870 -0.386 0.000 1.074 180 L CA 2.176 56.472 54.840 -0.905 0.000 0.760 180 L CB -1.128 40.305 42.059 -1.044 0.000 0.889 180 L HN 0.058 nan 8.230 nan 0.000 0.433 181 P HA -0.070 nan 4.420 nan 0.000 0.225 181 P C 0.657 177.908 177.300 -0.083 0.000 1.148 181 P CA 1.203 64.207 63.100 -0.159 0.000 0.779 181 P CB -0.063 31.542 31.700 -0.158 0.000 0.780 182 N N -1.169 117.477 118.700 -0.090 0.000 2.236 182 N HA 0.105 4.890 4.740 0.075 0.000 0.196 182 N C 0.183 175.714 175.510 0.035 0.000 1.114 182 N CA 0.032 53.092 53.050 0.016 0.000 0.859 182 N CB 0.153 38.671 38.487 0.051 0.000 0.982 182 N HN 0.222 nan 8.380 nan 0.000 0.493 183 L N 1.943 123.155 121.223 -0.018 0.000 2.462 183 L HA 0.054 4.439 4.340 0.075 0.000 0.272 183 L C 1.359 178.301 176.870 0.121 0.000 1.166 183 L CA 0.050 54.890 54.840 -0.000 0.000 0.880 183 L CB 0.220 42.241 42.059 -0.063 0.000 1.142 183 L HN 0.094 nan 8.230 nan 0.000 0.473 184 T N -1.038 113.531 114.554 0.026 0.000 2.810 184 T HA 0.080 4.475 4.350 0.075 0.000 0.277 184 T C 1.164 175.975 174.700 0.185 0.000 0.973 184 T CA -0.588 61.537 62.100 0.043 0.000 0.949 184 T CB 0.652 69.434 68.868 -0.144 0.000 1.075 184 T HN 0.676 nan 8.240 nan 0.000 0.537 185 N N -0.109 118.679 118.700 0.146 0.000 2.571 185 N HA -0.074 4.711 4.740 0.075 0.000 0.189 185 N C 1.082 176.685 175.510 0.156 0.000 1.154 185 N CA 0.482 53.650 53.050 0.197 0.000 0.907 185 N CB -0.370 38.180 38.487 0.105 0.000 0.977 185 N HN 0.669 nan 8.380 nan 0.000 0.449 186 K N -0.045 120.396 120.400 0.069 0.000 2.366 186 K HA 0.120 4.485 4.320 0.075 0.000 0.198 186 K C 0.005 176.608 176.600 0.005 0.000 1.044 186 K CA 0.139 56.438 56.287 0.019 0.000 0.973 186 K CB 0.419 32.897 32.500 -0.037 0.000 0.767 186 K HN 0.016 nan 8.250 nan 0.000 0.475 187 V N 1.170 121.080 119.914 -0.008 0.000 2.583 187 V HA -0.007 4.158 4.120 0.075 0.000 0.287 187 V C 1.031 177.080 176.094 -0.076 0.000 1.051 187 V CA 0.228 62.415 62.300 -0.189 0.000 1.010 187 V CB 1.570 33.047 31.823 -0.576 0.000 0.988 187 V HN 0.207 nan 8.190 nan 0.000 0.478 188 T N 3.983 118.494 114.554 -0.071 0.000 2.988 188 T HA 0.168 4.563 4.350 0.075 0.000 0.240 188 T C 0.733 175.488 174.700 0.090 0.000 1.014 188 T CA 0.523 62.664 62.100 0.068 0.000 1.155 188 T CB 0.171 69.064 68.868 0.041 0.000 0.872 188 T HN 0.606 nan 8.240 nan 0.000 0.440 189 R N 0.064 120.546 120.500 -0.030 0.000 2.799 189 R HA 0.621 5.007 4.340 0.075 0.000 0.270 189 R C -2.359 173.906 176.300 -0.059 0.000 1.010 189 R CA -0.502 55.612 56.100 0.024 0.000 0.916 189 R CB 1.814 32.142 30.300 0.047 0.000 1.228 189 R HN -0.012 nan 8.270 nan 0.000 0.469 190 V N 3.191 123.108 119.914 0.004 0.000 2.380 190 V HA 0.356 4.521 4.120 0.075 0.000 0.286 190 V C -0.830 175.175 176.094 -0.148 0.000 1.015 190 V CA -0.792 61.497 62.300 -0.019 0.000 0.834 190 V CB 1.518 33.402 31.823 0.102 0.000 1.009 190 V HN 0.652 nan 8.190 nan 0.000 0.428 191 K N 3.968 124.296 120.400 -0.119 0.000 2.211 191 K HA 0.701 5.066 4.320 0.075 0.000 0.275 191 K C -0.824 175.664 176.600 -0.185 0.000 1.024 191 K CA -0.575 55.599 56.287 -0.188 0.000 0.887 191 K CB 2.289 34.744 32.500 -0.075 0.000 1.084 191 K HN 0.393 nan 8.250 nan 0.000 0.463 192 V N 4.749 124.478 119.914 -0.307 0.000 2.547 192 V HA 0.424 4.590 4.120 0.075 0.000 0.299 192 V C -0.075 175.902 176.094 -0.194 0.000 1.040 192 V CA -0.822 61.348 62.300 -0.216 0.000 0.913 192 V CB 1.498 33.185 31.823 -0.226 0.000 0.992 192 V HN 0.650 nan 8.190 nan 0.000 0.449 193 I N 4.294 124.744 120.570 -0.200 0.000 2.410 193 I HA 0.392 4.607 4.170 0.075 0.000 0.286 193 I C -0.637 175.327 176.117 -0.255 0.000 1.009 193 I CA -0.673 60.501 61.300 -0.209 0.000 1.111 193 I CB 1.953 39.829 38.000 -0.206 0.000 1.262 193 I HN 0.270 nan 8.210 nan 0.000 0.443 194 V N 7.191 126.947 119.914 -0.263 0.000 2.439 194 V HA 0.322 4.487 4.120 0.075 0.000 0.282 194 V C -0.050 175.798 176.094 -0.411 0.000 1.039 194 V CA -0.552 61.557 62.300 -0.318 0.000 0.913 194 V CB 1.853 33.483 31.823 -0.322 0.000 0.983 194 V HN 0.491 nan 8.190 nan 0.000 0.460 195 L N 5.152 126.176 121.223 -0.332 0.000 2.272 195 L HA 0.537 4.922 4.340 0.075 0.000 0.289 195 L C -0.485 176.256 176.870 -0.214 0.000 1.032 195 L CA -0.319 54.359 54.840 -0.269 0.000 0.810 195 L CB 0.584 42.544 42.059 -0.164 0.000 1.205 195 L HN 0.620 nan 8.230 nan 0.000 0.422 196 H N 5.689 124.717 119.070 -0.070 0.000 2.700 196 H HA 0.319 4.921 4.556 0.076 0.000 0.269 196 H C -0.245 175.054 175.328 -0.048 0.000 1.222 196 H CA -0.533 55.483 56.048 -0.052 0.000 1.254 196 H CB 0.298 30.030 29.762 -0.050 0.000 1.413 196 H HN 0.560 nan 8.280 nan 0.000 0.507 197 R N 1.752 122.296 120.500 0.072 0.000 2.538 197 R HA -0.016 4.369 4.340 0.075 0.000 0.273 197 R C 0.318 176.633 176.300 0.027 0.000 0.967 197 R CA 0.043 56.161 56.100 0.030 0.000 1.101 197 R CB 0.576 30.889 30.300 0.021 0.000 0.908 197 R HN 0.435 nan 8.270 nan 0.000 0.411 198 L N 2.005 123.235 121.223 0.011 0.000 2.490 198 L HA 0.039 4.424 4.340 0.075 0.000 0.274 198 L C 1.452 178.322 176.870 0.000 0.000 1.201 198 L CA 0.685 55.527 54.840 0.004 0.000 0.869 198 L CB 0.395 42.455 42.059 0.001 0.000 1.123 198 L HN 1.015 nan 8.230 nan 0.000 0.484 199 G N 1.701 110.498 108.800 -0.005 0.000 2.273 199 G HA2 -0.211 3.794 3.960 0.075 0.000 0.280 199 G HA3 -0.211 3.794 3.960 0.075 0.000 0.280 199 G C -0.025 174.869 174.900 -0.010 0.000 1.047 199 G CA -0.144 44.951 45.100 -0.009 0.000 0.869 199 G HN 0.630 nan 8.290 nan 0.000 0.502 200 E N -0.538 119.654 120.200 -0.013 0.000 2.272 200 E HA 0.343 4.738 4.350 0.075 0.000 0.269 200 E C 0.075 176.656 176.600 -0.033 0.000 0.877 200 E CA -1.109 55.283 56.400 -0.014 0.000 0.755 200 E CB 1.753 31.454 29.700 0.001 0.000 1.192 200 E HN 0.345 nan 8.360 nan 0.000 0.422 201 K N 2.773 123.154 120.400 -0.032 0.000 2.472 201 K HA 0.072 4.438 4.320 0.075 0.000 0.280 201 K C -0.006 176.553 176.600 -0.069 0.000 1.028 201 K CA -0.043 56.215 56.287 -0.049 0.000 1.045 201 K CB 0.219 32.699 32.500 -0.032 0.000 0.902 201 K HN 0.456 nan 8.250 nan 0.000 0.478 202 I N 6.390 126.878 120.570 -0.136 0.000 2.618 202 I HA -0.107 4.109 4.170 0.075 0.000 0.284 202 I C 0.973 177.030 176.117 -0.099 0.000 1.146 202 I CA -0.284 60.881 61.300 -0.226 0.000 1.425 202 I CB 0.555 38.291 38.000 -0.440 0.000 1.383 202 I HN 0.715 nan 8.210 nan 0.000 0.562 203 I N 3.687 124.244 120.570 -0.021 0.000 3.194 203 I HA 0.175 4.390 4.170 0.075 0.000 0.271 203 I C 0.938 177.082 176.117 0.046 0.000 1.150 203 I CA 0.933 62.242 61.300 0.016 0.000 1.440 203 I CB -0.436 37.583 38.000 0.032 0.000 1.276 203 I HN 0.490 nan 8.210 nan 0.000 0.457 204 E N 1.743 122.004 120.200 0.102 0.000 2.207 204 E HA 0.530 4.925 4.350 0.075 0.000 0.270 204 E C -0.671 176.039 176.600 0.183 0.000 0.927 204 E CA -0.373 56.098 56.400 0.117 0.000 0.799 204 E CB 2.964 32.726 29.700 0.103 0.000 1.172 204 E HN 0.077 nan 8.360 nan 0.000 0.404 205 K N 0.441 120.919 120.400 0.131 0.000 2.508 205 K HA 0.385 4.750 4.320 0.075 0.000 0.260 205 K C -0.863 175.801 176.600 0.107 0.000 0.949 205 K CA -0.710 55.661 56.287 0.140 0.000 0.834 205 K CB 1.913 34.471 32.500 0.097 0.000 1.365 205 K HN 0.515 nan 8.250 nan 0.000 0.437 206 c N 0.872 119.534 118.600 0.103 0.000 2.665 206 c HA 0.214 4.830 4.570 0.075 0.000 0.416 206 c C 1.714 175.865 174.090 0.101 0.000 1.305 206 c CA 1.370 57.768 56.329 0.116 0.000 1.903 206 c CB -0.598 41.980 42.510 0.112 0.000 2.704 206 c HN 1.097 nan 8.230 nan 0.000 0.629 207 G N 1.279 110.142 108.800 0.106 0.000 2.175 207 G HA2 0.077 4.082 3.960 0.075 0.000 0.265 207 G HA3 0.077 4.082 3.960 0.075 0.000 0.265 207 G C -0.025 174.899 174.900 0.039 0.000 0.979 207 G CA 0.553 45.686 45.100 0.055 0.000 0.663 207 G HN 1.614 nan 8.290 nan 0.000 0.533 208 A N -1.640 121.213 122.820 0.055 0.000 2.515 208 A HA 1.042 5.407 4.320 0.075 0.000 0.296 208 A C 1.429 179.048 177.584 0.060 0.000 1.094 208 A CA 1.074 53.140 52.037 0.047 0.000 0.718 208 A CB 0.946 19.974 19.000 0.047 0.000 1.307 208 A HN 2.163 nan 8.150 nan 0.000 0.408 209 G N 0.815 109.646 108.800 0.053 0.000 2.614 209 G HA2 -0.244 3.762 3.960 0.075 0.000 0.303 209 G HA3 -0.244 3.762 3.960 0.075 0.000 0.303 209 G C 1.491 176.446 174.900 0.091 0.000 1.270 209 G CA 1.871 47.011 45.100 0.066 0.000 0.988 209 G HN 2.298 nan 8.290 nan 0.000 0.551 210 S N -0.657 115.119 115.700 0.127 0.000 2.423 210 S HA 0.024 4.539 4.470 0.075 0.000 0.231 210 S C 2.344 177.071 174.600 0.212 0.000 1.014 210 S CA 1.937 60.263 58.200 0.210 0.000 0.965 210 S CB -0.100 63.255 63.200 0.257 0.000 0.785 210 S HN 0.604 nan 8.310 nan 0.000 0.495 211 L N 1.490 122.811 121.223 0.162 0.000 2.093 211 L HA 0.122 4.508 4.340 0.075 0.000 0.208 211 L C 2.496 179.409 176.870 0.071 0.000 1.085 211 L CA 1.222 56.161 54.840 0.163 0.000 0.755 211 L CB -1.528 40.629 42.059 0.164 0.000 0.904 211 L HN 0.403 nan 8.230 nan 0.000 0.435 212 L N -0.443 120.802 121.223 0.037 0.000 2.093 212 L HA -0.195 4.191 4.340 0.075 0.000 0.208 212 L C 1.989 178.813 176.870 -0.077 0.000 1.085 212 L CA 1.800 56.618 54.840 -0.035 0.000 0.755 212 L CB -0.623 41.434 42.059 -0.004 0.000 0.904 212 L HN 0.292 nan 8.230 nan 0.000 0.435 213 D N 0.096 120.488 120.400 -0.013 0.000 2.117 213 D HA -0.192 4.493 4.640 0.075 0.000 0.198 213 D C 2.189 178.413 176.300 -0.128 0.000 0.982 213 D CA 1.036 55.023 54.000 -0.021 0.000 0.828 213 D CB -0.116 40.740 40.800 0.094 0.000 0.967 213 D HN 0.280 nan 8.370 nan 0.000 0.464 214 L N 1.604 122.719 121.223 -0.180 0.000 2.012 214 L HA -0.178 4.207 4.340 0.075 0.000 0.210 214 L C 2.199 178.899 176.870 -0.285 0.000 1.073 214 L CA 1.857 56.497 54.840 -0.333 0.000 0.748 214 L CB -0.710 41.243 42.059 -0.176 0.000 0.891 214 L HN -0.010 nan 8.230 nan 0.000 0.431 215 E N -0.409 119.487 120.200 -0.506 0.000 2.049 215 E HA -0.302 4.093 4.350 0.075 0.000 0.198 215 E C 2.131 178.426 176.600 -0.508 0.000 1.007 215 E CA 1.919 57.679 56.400 -1.065 0.000 0.809 215 E CB -0.092 28.954 29.700 -1.090 0.000 0.749 215 E HN 0.558 nan 8.360 nan 0.000 0.450 216 K N 0.085 120.301 120.400 -0.306 0.000 2.002 216 K HA -0.176 4.189 4.320 0.075 0.000 0.209 216 K C 2.246 178.753 176.600 -0.154 0.000 1.048 216 K CA 1.277 57.453 56.287 -0.185 0.000 0.930 216 K CB -0.347 32.078 32.500 -0.125 0.000 0.714 216 K HN 0.129 nan 8.250 nan 0.000 0.438 217 L N 1.256 122.385 121.223 -0.156 0.000 2.043 217 L HA -0.186 4.199 4.340 0.075 0.000 0.212 217 L C 2.030 178.839 176.870 -0.101 0.000 1.075 217 L CA 1.575 56.335 54.840 -0.132 0.000 0.752 217 L CB -0.377 41.582 42.059 -0.167 0.000 0.891 217 L HN -0.034 nan 8.230 nan 0.000 0.432 218 V N -0.578 119.301 119.914 -0.057 0.000 2.323 218 V HA -0.259 3.906 4.120 0.075 0.000 0.244 218 V C 2.508 178.636 176.094 0.057 0.000 1.041 218 V CA 1.874 64.240 62.300 0.110 0.000 1.025 218 V CB -0.555 31.462 31.823 0.324 0.000 0.656 218 V HN 0.429 nan 8.190 nan 0.000 0.451 219 K N 0.216 120.613 120.400 -0.005 0.000 2.209 219 K HA -0.117 4.248 4.320 0.075 0.000 0.204 219 K C 2.226 178.788 176.600 -0.063 0.000 1.048 219 K CA 1.267 57.558 56.287 0.006 0.000 0.940 219 K CB -0.345 32.143 32.500 -0.019 0.000 0.729 219 K HN 0.490 nan 8.250 nan 0.000 0.451 220 A N 2.071 124.811 122.820 -0.134 0.000 1.858 220 A HA -0.169 4.196 4.320 0.075 0.000 0.216 220 A C 1.636 178.949 177.584 -0.453 0.000 1.190 220 A CA 1.365 53.267 52.037 -0.224 0.000 0.617 220 A CB -0.230 18.663 19.000 -0.179 0.000 0.827 220 A HN 0.177 nan 8.150 nan 0.000 0.443 221 K N -0.871 119.274 120.400 -0.426 0.000 2.589 221 K HA 0.002 4.367 4.320 0.075 0.000 0.192 221 K C -0.670 175.360 176.600 -0.950 0.000 1.029 221 K CA 0.650 56.535 56.287 -0.670 0.000 1.031 221 K CB -0.444 31.733 32.500 -0.537 0.000 0.821 221 K HN 0.767 nan 8.250 nan 0.000 0.502 222 H N -1.278 117.499 119.070 -0.488 0.000 2.882 222 H HA -0.149 4.452 4.556 0.075 0.000 0.314 222 H C -0.850 174.295 175.328 -0.304 0.000 1.270 222 H CA -0.220 55.618 56.048 -0.351 0.000 1.165 222 H CB -1.692 27.897 29.762 -0.288 0.000 1.436 222 H HN 0.045 nan 8.280 nan 0.000 0.431 223 F N -0.125 119.905 119.950 0.134 0.000 2.579 223 F HA 0.704 5.278 4.527 0.078 0.000 0.324 223 F C 0.698 176.577 175.800 0.132 0.000 1.058 223 F CA -0.485 57.584 58.000 0.114 0.000 0.944 223 F CB 1.072 40.133 39.000 0.102 0.000 1.245 223 F HN 0.183 nan 8.300 nan 0.000 0.477 224 A N 1.502 124.521 122.820 0.332 0.000 2.313 224 A HA 0.625 4.990 4.320 0.075 0.000 0.261 224 A C -1.442 176.333 177.584 0.318 0.000 1.090 224 A CA -0.139 52.047 52.037 0.248 0.000 0.807 224 A CB 0.267 19.367 19.000 0.166 0.000 1.055 224 A HN 0.687 nan 8.150 nan 0.000 0.492 225 F N 0.131 120.139 119.950 0.098 0.000 2.581 225 F HA 0.540 5.113 4.527 0.077 0.000 0.311 225 F C -1.359 174.479 175.800 0.064 0.000 1.113 225 F CA -0.666 57.385 58.000 0.086 0.000 0.935 225 F CB 1.876 40.924 39.000 0.081 0.000 1.232 225 F HN 0.571 nan 8.300 nan 0.000 0.445 226 D N 3.598 123.718 120.400 -0.466 0.000 2.477 226 D HA 0.559 5.245 4.640 0.075 0.000 0.234 226 D C -1.568 174.410 176.300 -0.536 0.000 1.048 226 D CA -0.090 53.742 54.000 -0.279 0.000 0.959 226 D CB 2.266 42.975 40.800 -0.151 0.000 1.408 226 D HN 0.712 nan 8.370 nan 0.000 0.496 227 c N 1.048 119.526 118.600 -0.204 0.000 3.046 227 c HA 0.633 5.248 4.570 0.075 0.000 0.388 227 c C -1.765 172.286 174.090 -0.065 0.000 1.041 227 c CA -0.341 55.893 56.329 -0.158 0.000 1.241 227 c CB 0.159 42.676 42.510 0.012 0.000 1.638 227 c HN 0.466 nan 8.230 nan 0.000 0.539 228 V N 2.631 122.491 119.914 -0.090 0.000 2.971 228 V HA 0.752 4.917 4.120 0.075 0.000 0.309 228 V C -0.952 175.069 176.094 -0.121 0.000 1.130 228 V CA -0.523 61.732 62.300 -0.075 0.000 0.964 228 V CB 1.919 33.699 31.823 -0.071 0.000 1.029 228 V HN 0.868 nan 8.190 nan 0.000 0.427 229 E N 2.255 122.391 120.200 -0.107 0.000 2.151 229 E HA 0.465 4.861 4.350 0.075 0.000 0.275 229 E C -0.797 175.707 176.600 -0.160 0.000 0.936 229 E CA -0.886 55.400 56.400 -0.190 0.000 0.777 229 E CB 1.018 30.680 29.700 -0.063 0.000 1.108 229 E HN 0.789 nan 8.360 nan 0.000 0.401 230 N N 2.703 121.263 118.700 -0.234 0.000 2.669 230 N HA -0.121 4.664 4.740 0.075 0.000 0.266 230 N C -2.504 172.904 175.510 -0.169 0.000 1.024 230 N CA 0.371 53.309 53.050 -0.186 0.000 0.766 230 N CB -1.044 37.376 38.487 -0.112 0.000 0.898 230 N HN 0.429 nan 8.380 nan 0.000 0.548 231 P HA -0.008 nan 4.420 nan 0.000 0.268 231 P C 0.863 178.068 177.300 -0.159 0.000 1.205 231 P CA -0.032 62.989 63.100 -0.132 0.000 0.771 231 P CB 0.787 32.424 31.700 -0.105 0.000 0.858 232 R N 2.516 122.932 120.500 -0.141 0.000 2.113 232 R HA -0.230 4.155 4.340 0.075 0.000 0.244 232 R C 2.200 178.441 176.300 -0.099 0.000 1.142 232 R CA 2.149 58.104 56.100 -0.241 0.000 0.953 232 R CB -1.301 28.908 30.300 -0.152 0.000 0.860 232 R HN 0.570 nan 8.270 nan 0.000 0.438 233 A N 0.790 123.664 122.820 0.089 0.000 1.892 233 A HA -0.170 4.195 4.320 0.075 0.000 0.218 233 A C 2.443 180.105 177.584 0.129 0.000 1.188 233 A CA 1.942 54.124 52.037 0.242 0.000 0.631 233 A CB -0.642 18.569 19.000 0.353 0.000 0.822 233 A HN 0.158 nan 8.150 nan 0.000 0.447 234 V N -0.332 119.484 119.914 -0.164 0.000 2.379 234 V HA -0.184 3.981 4.120 0.075 0.000 0.245 234 V C 2.469 178.471 176.094 -0.153 0.000 1.044 234 V CA 1.730 63.848 62.300 -0.304 0.000 1.036 234 V CB -0.809 30.677 31.823 -0.561 0.000 0.664 234 V HN 0.623 nan 8.190 nan 0.000 0.453 235 L N -0.019 121.085 121.223 -0.198 0.000 2.013 235 L HA -0.182 4.203 4.340 0.075 0.000 0.212 235 L C 2.204 179.005 176.870 -0.116 0.000 1.073 235 L CA 2.231 56.946 54.840 -0.209 0.000 0.753 235 L CB -0.943 40.909 42.059 -0.345 0.000 0.890 235 L HN 0.243 nan 8.230 nan 0.000 0.432 236 F N -0.925 119.015 119.950 -0.016 0.000 2.202 236 F HA -0.207 4.364 4.527 0.073 0.000 0.301 236 F C 2.260 178.064 175.800 0.007 0.000 1.082 236 F CA 1.209 59.211 58.000 0.002 0.000 1.313 236 F CB -0.975 38.035 39.000 0.016 0.000 1.024 236 F HN 0.130 nan 8.300 nan 0.000 0.495 237 L N -0.360 120.975 121.223 0.187 0.000 2.046 237 L HA -0.178 4.207 4.340 0.075 0.000 0.208 237 L C 2.259 179.173 176.870 0.073 0.000 1.077 237 L CA 1.576 56.488 54.840 0.121 0.000 0.747 237 L CB -0.932 41.191 42.059 0.106 0.000 0.896 237 L HN 0.088 nan 8.230 nan 0.000 0.432 238 L N -2.128 119.117 121.223 0.036 0.000 2.046 238 L HA -0.280 4.106 4.340 0.075 0.000 0.208 238 L C 2.594 179.485 176.870 0.035 0.000 1.077 238 L CA 1.139 55.989 54.840 0.016 0.000 0.747 238 L CB -0.927 41.123 42.059 -0.016 0.000 0.896 238 L HN 0.318 nan 8.230 nan 0.000 0.432 239 c N -1.056 117.581 118.600 0.060 0.000 2.422 239 c HA -0.167 4.448 4.570 0.075 0.000 0.279 239 c C 3.329 177.463 174.090 0.074 0.000 1.305 239 c CA 1.232 57.607 56.329 0.077 0.000 1.757 239 c CB -0.720 41.873 42.510 0.138 0.000 1.962 239 c HN 0.564 nan 8.230 nan 0.000 0.499 240 S N 0.493 116.241 115.700 0.080 0.000 2.370 240 S HA -0.191 4.324 4.470 0.075 0.000 0.226 240 S C 1.460 176.082 174.600 0.038 0.000 1.033 240 S CA 1.747 59.981 58.200 0.057 0.000 1.011 240 S CB -0.391 62.842 63.200 0.055 0.000 0.852 240 S HN 0.597 nan 8.310 nan 0.000 0.457 241 D N 0.747 121.167 120.400 0.033 0.000 2.355 241 D HA 0.051 4.736 4.640 0.075 0.000 0.218 241 D C 0.548 176.859 176.300 0.019 0.000 1.004 241 D CA 0.427 54.441 54.000 0.022 0.000 0.880 241 D CB -0.175 40.636 40.800 0.018 0.000 0.911 241 D HN 0.541 nan 8.370 nan 0.000 0.528 242 N N 0.088 118.802 118.700 0.023 0.000 2.824 242 N HA 0.070 4.856 4.740 0.075 0.000 0.224 242 N C -2.456 173.069 175.510 0.025 0.000 1.418 242 N CA -1.088 51.974 53.050 0.019 0.000 0.743 242 N CB 1.373 39.868 38.487 0.014 0.000 1.395 242 N HN -0.299 nan 8.380 nan 0.000 0.548 243 P HA -0.037 nan 4.420 nan 0.000 0.216 243 P C 0.619 177.936 177.300 0.028 0.000 1.150 243 P CA 1.189 64.309 63.100 0.033 0.000 0.837 243 P CB 0.260 31.976 31.700 0.027 0.000 0.786 244 N N -0.510 118.201 118.700 0.019 0.000 2.396 244 N HA 0.040 4.825 4.740 0.075 0.000 0.180 244 N C 0.567 176.085 175.510 0.013 0.000 1.028 244 N CA 0.389 53.448 53.050 0.015 0.000 0.893 244 N CB -0.865 37.629 38.487 0.010 0.000 0.967 244 N HN 0.055 nan 8.380 nan 0.000 0.440 245 A N 0.998 123.826 122.820 0.013 0.000 2.616 245 A HA -0.131 4.235 4.320 0.075 0.000 0.234 245 A C 1.660 179.248 177.584 0.007 0.000 1.024 245 A CA 0.060 52.102 52.037 0.008 0.000 0.758 245 A CB 0.241 19.246 19.000 0.008 0.000 0.939 245 A HN 0.143 nan 8.150 nan 0.000 0.510 246 R N 1.355 121.856 120.500 0.002 0.000 2.105 246 R HA -0.148 4.237 4.340 0.075 0.000 0.239 246 R C 1.176 177.475 176.300 -0.002 0.000 1.135 246 R CA 2.222 58.322 56.100 -0.000 0.000 0.967 246 R CB -0.473 29.824 30.300 -0.005 0.000 0.861 246 R HN 0.896 nan 8.270 nan 0.000 0.442 247 E N -1.410 118.785 120.200 -0.008 0.000 2.516 247 E HA -0.062 4.333 4.350 0.075 0.000 0.199 247 E C 1.114 177.702 176.600 -0.019 0.000 1.069 247 E CA 0.478 56.866 56.400 -0.019 0.000 0.876 247 E CB -0.115 29.569 29.700 -0.027 0.000 0.843 247 E HN 0.285 nan 8.360 nan 0.000 0.530 248 c N 0.537 119.141 118.600 0.006 0.000 3.183 248 c HA 0.250 4.866 4.570 0.075 0.000 0.285 248 c C 0.507 174.629 174.090 0.053 0.000 1.313 248 c CA -0.792 55.558 56.329 0.035 0.000 1.711 248 c CB -0.703 41.841 42.510 0.056 0.000 2.135 248 c HN 0.247 nan 8.230 nan 0.000 0.651 249 R N 1.591 122.111 120.500 0.032 0.000 2.504 249 R HA 0.205 4.591 4.340 0.075 0.000 0.291 249 R C -0.517 175.812 176.300 0.049 0.000 0.974 249 R CA 0.492 56.612 56.100 0.034 0.000 1.077 249 R CB 0.251 30.563 30.300 0.020 0.000 0.926 249 R HN 0.455 nan 8.270 nan 0.000 0.407 250 L N 2.976 124.231 121.223 0.053 0.000 2.349 250 L HA 0.231 4.616 4.340 0.075 0.000 0.275 250 L C 1.118 178.014 176.870 0.044 0.000 1.115 250 L CA -0.348 54.529 54.840 0.061 0.000 0.820 250 L CB 1.097 43.188 42.059 0.052 0.000 1.135 250 L HN 0.741 nan 8.230 nan 0.000 0.445 251 A N 0.000 122.849 122.820 0.048 0.000 2.254 251 A HA 0.000 4.365 4.320 0.075 0.000 0.244 251 A CA 0.000 52.058 52.037 0.034 0.000 0.836 251 A CB 0.000 19.022 19.000 0.037 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486