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 1n7i_1_A DATA FIRST_RESID 22 DATA SEQUENCE AVASAYQRFE PRAYLRNNYA PPRGDLCNPN GVGPWKLRCL AQTFATGEVS DATA SEQUENCE GRTLIDIGSG PTVYQLLSAC SHFEDITMTD FLEVNRQELG RWLQEEPGAF DATA SEQUENCE NWSMYSQHAC LIEGKGECWQ DKERQLRARV KRVLPIDVHQ PQPLGAGSPA DATA SEQUENCE PLPADALVSA FCLEAVSPDL ASFQRALDHI TTLLRPGGHL LLIGALEESW DATA SEQUENCE YLAGEARLTV VPVSEEEVRE ALVRSGYKVR DLRTYIMPAH LQTGVDDVKG DATA SEQUENCE VFFAWAQKVG L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.596 177.584 0.021 0.000 1.274 22 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 22 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 23 V N -2.080 117.856 119.914 0.037 0.000 2.469 23 V HA -0.123 3.998 4.120 0.000 0.000 0.251 23 V C 2.406 178.600 176.094 0.166 0.000 1.064 23 V CA 2.627 64.992 62.300 0.107 0.000 1.066 23 V CB -1.519 30.419 31.823 0.191 0.000 0.667 23 V HN 1.505 nan 8.190 nan 0.000 0.461 24 A N 0.425 123.321 122.820 0.125 0.000 2.001 24 A HA -0.366 3.954 4.320 0.000 0.000 0.224 24 A C 2.565 180.300 177.584 0.252 0.000 1.203 24 A CA 2.948 55.090 52.037 0.176 0.000 0.667 24 A CB -1.368 17.724 19.000 0.153 0.000 0.823 24 A HN 0.724 nan 8.150 nan 0.000 0.473 25 S N -1.285 114.512 115.700 0.162 0.000 2.423 25 S HA 0.086 4.556 4.470 0.000 0.000 0.231 25 S C 2.011 176.681 174.600 0.115 0.000 1.014 25 S CA 1.337 59.615 58.200 0.130 0.000 0.965 25 S CB -0.393 62.855 63.200 0.081 0.000 0.785 25 S HN 0.881 nan 8.310 nan 0.000 0.495 26 A N -0.558 122.317 122.820 0.091 0.000 1.970 26 A HA 0.130 4.450 4.320 0.000 0.000 0.216 26 A C 1.736 179.325 177.584 0.008 0.000 1.170 26 A CA 0.781 52.822 52.037 0.006 0.000 0.645 26 A CB -0.766 18.182 19.000 -0.088 0.000 0.816 26 A HN 0.646 nan 8.150 nan 0.000 0.447 27 Y N 0.161 120.537 120.300 0.127 0.000 2.439 27 Y HA -0.135 4.415 4.550 0.000 0.000 0.292 27 Y C 2.517 178.548 175.900 0.219 0.000 1.130 27 Y CA 1.150 59.356 58.100 0.176 0.000 1.254 27 Y CB 0.122 38.642 38.460 0.100 0.000 1.000 27 Y HN 0.279 nan 8.280 nan 0.000 0.554 28 Q N 0.231 120.210 119.800 0.298 0.000 2.297 28 Q HA -0.166 4.174 4.340 0.000 0.000 0.208 28 Q C 1.637 177.752 176.000 0.193 0.000 0.981 28 Q CA 1.357 57.294 55.803 0.224 0.000 0.876 28 Q CB -0.214 28.621 28.738 0.161 0.000 0.921 28 Q HN 0.522 nan 8.270 nan 0.000 0.446 29 R N -1.057 119.549 120.500 0.177 0.000 2.317 29 R HA 0.108 4.448 4.340 0.000 0.000 0.208 29 R C 0.178 176.579 176.300 0.168 0.000 0.914 29 R CA -0.444 55.734 56.100 0.131 0.000 1.060 29 R CB 0.045 30.386 30.300 0.069 0.000 1.015 29 R HN 0.019 nan 8.270 nan 0.000 0.498 30 F N 3.275 123.281 119.950 0.092 0.000 2.539 30 F HA -0.086 4.441 4.527 0.000 0.000 0.393 30 F C 0.028 175.901 175.800 0.122 0.000 1.032 30 F CA 0.399 58.473 58.000 0.123 0.000 1.120 30 F CB 0.223 39.361 39.000 0.231 0.000 1.014 30 F HN -0.022 nan 8.300 nan 0.000 0.546 31 E N 8.551 128.589 120.200 -0.270 0.000 2.046 31 E HA 0.123 4.473 4.350 0.000 0.000 0.279 31 E C -1.832 174.601 176.600 -0.279 0.000 0.989 31 E CA -1.659 54.646 56.400 -0.157 0.000 0.798 31 E CB 1.046 30.692 29.700 -0.089 0.000 1.086 31 E HN 0.475 nan 8.360 nan 0.000 0.399 32 P HA -0.264 nan 4.420 nan 0.000 0.215 32 P C 1.589 178.924 177.300 0.058 0.000 1.153 32 P CA 1.563 64.722 63.100 0.098 0.000 0.853 32 P CB 0.255 32.078 31.700 0.205 0.000 0.788 33 R N -0.015 120.506 120.500 0.035 0.000 2.096 33 R HA 0.038 4.379 4.340 0.000 0.000 0.235 33 R C 2.270 178.571 176.300 0.003 0.000 1.127 33 R CA 1.975 58.093 56.100 0.030 0.000 0.968 33 R CB -2.105 28.224 30.300 0.048 0.000 0.861 33 R HN 0.298 nan 8.270 nan 0.000 0.440 34 A N -0.806 122.002 122.820 -0.020 0.000 1.970 34 A HA 0.053 4.373 4.320 0.000 0.000 0.216 34 A C 2.228 179.792 177.584 -0.032 0.000 1.170 34 A CA 1.286 53.304 52.037 -0.031 0.000 0.645 34 A CB -0.565 18.408 19.000 -0.045 0.000 0.816 34 A HN 0.712 nan 8.150 nan 0.000 0.447 35 Y N 0.882 121.075 120.300 -0.179 0.000 2.070 35 Y HA -0.215 4.335 4.550 0.000 0.000 0.279 35 Y C 1.978 177.863 175.900 -0.025 0.000 1.134 35 Y CA 2.017 60.048 58.100 -0.116 0.000 1.113 35 Y CB -0.532 37.837 38.460 -0.152 0.000 0.981 35 Y HN 0.205 nan 8.280 nan 0.000 0.487 36 L N 0.167 121.400 121.223 0.018 0.000 2.034 36 L HA -0.344 3.996 4.340 0.000 0.000 0.217 36 L C 2.721 179.502 176.870 -0.147 0.000 1.077 36 L CA 2.150 56.884 54.840 -0.177 0.000 0.769 36 L CB -0.710 40.997 42.059 -0.587 0.000 0.890 36 L HN 0.221 nan 8.230 nan 0.000 0.435 37 R N 0.187 120.629 120.500 -0.096 0.000 2.120 37 R HA -0.141 4.199 4.340 0.000 0.000 0.234 37 R C 1.856 178.099 176.300 -0.095 0.000 1.123 37 R CA 1.477 57.552 56.100 -0.043 0.000 0.975 37 R CB -0.046 30.246 30.300 -0.013 0.000 0.866 37 R HN 0.438 nan 8.270 nan 0.000 0.446 38 N N -0.045 118.556 118.700 -0.165 0.000 2.463 38 N HA -0.033 4.707 4.740 0.000 0.000 0.181 38 N C 0.227 175.543 175.510 -0.324 0.000 1.078 38 N CA 0.692 53.623 53.050 -0.198 0.000 0.902 38 N CB 0.277 38.664 38.487 -0.166 0.000 0.970 38 N HN 0.358 nan 8.380 nan 0.000 0.451 39 N N -0.931 117.503 118.700 -0.443 0.000 2.166 39 N HA 0.067 4.807 4.740 0.000 0.000 0.222 39 N C -0.288 174.661 175.510 -0.935 0.000 1.282 39 N CA 0.117 52.725 53.050 -0.737 0.000 0.890 39 N CB 0.523 38.375 38.487 -1.058 0.000 1.114 39 N HN 0.180 nan 8.380 nan 0.000 0.494 40 Y N 0.831 120.998 120.300 -0.221 0.000 2.715 40 Y HA 0.607 5.157 4.550 0.001 0.000 0.255 40 Y C 0.380 176.328 175.900 0.080 0.000 1.139 40 Y CA -0.640 57.423 58.100 -0.062 0.000 1.151 40 Y CB 0.799 39.114 38.460 -0.241 0.000 1.201 40 Y HN -0.060 nan 8.280 nan 0.000 0.556 41 A N -0.178 122.688 122.820 0.077 0.000 2.430 41 A HA 0.798 5.118 4.320 0.000 0.000 0.300 41 A C -2.917 174.668 177.584 0.002 0.000 1.124 41 A CA -2.248 49.833 52.037 0.074 0.000 0.766 41 A CB 1.072 20.106 19.000 0.056 0.000 1.328 41 A HN -0.103 nan 8.150 nan 0.000 0.424 42 P HA 0.062 nan 4.420 nan 0.000 0.265 42 P C -1.613 175.671 177.300 -0.028 0.000 1.187 42 P CA -0.376 62.711 63.100 -0.022 0.000 0.766 42 P CB 0.382 32.069 31.700 -0.021 0.000 0.820 43 P HA 0.021 nan 4.420 nan 0.000 0.224 43 P C 1.051 178.331 177.300 -0.034 0.000 1.157 43 P CA 1.136 64.233 63.100 -0.004 0.000 0.799 43 P CB 0.384 32.116 31.700 0.054 0.000 0.809 44 R N -0.032 120.412 120.500 -0.092 0.000 2.152 44 R HA 0.016 4.356 4.340 0.000 0.000 0.232 44 R C 2.144 178.369 176.300 -0.125 0.000 1.117 44 R CA 1.398 57.407 56.100 -0.151 0.000 0.981 44 R CB -0.766 29.375 30.300 -0.266 0.000 0.870 44 R HN 0.221 nan 8.270 nan 0.000 0.451 45 G N 0.456 109.224 108.800 -0.054 0.000 3.448 45 G HA2 -0.076 3.885 3.960 0.000 0.000 0.261 45 G HA3 -0.076 3.885 3.960 0.000 0.000 0.261 45 G C -0.672 174.193 174.900 -0.058 0.000 1.173 45 G CA -0.314 44.819 45.100 0.055 0.000 0.835 45 G HN 0.041 nan 8.290 nan 0.000 0.534 46 D N 0.894 121.231 120.400 -0.105 0.000 2.473 46 D HA 0.203 4.843 4.640 0.000 0.000 0.226 46 D C 1.413 177.599 176.300 -0.190 0.000 1.089 46 D CA -0.589 53.339 54.000 -0.121 0.000 0.883 46 D CB 0.599 41.356 40.800 -0.071 0.000 1.029 46 D HN 0.056 nan 8.370 nan 0.000 0.517 47 L N 2.310 123.356 121.223 -0.294 0.000 2.650 47 L HA 0.049 4.389 4.340 0.000 0.000 0.235 47 L C 1.986 178.681 176.870 -0.291 0.000 1.149 47 L CA -0.240 54.342 54.840 -0.430 0.000 0.887 47 L CB -0.344 41.321 42.059 -0.657 0.000 1.021 47 L HN 0.440 nan 8.230 nan 0.000 0.441 48 C N -0.294 118.916 119.300 -0.149 0.000 2.453 48 C HA -0.093 4.368 4.460 0.000 0.000 0.277 48 C C 1.616 176.580 174.990 -0.044 0.000 1.262 48 C CA 0.294 59.272 59.018 -0.067 0.000 1.718 48 C CB -0.809 26.899 27.740 -0.052 0.000 2.031 48 C HN 0.530 nan 8.230 nan 0.000 0.480 49 N N 1.407 120.073 118.700 -0.057 0.000 2.411 49 N HA 0.094 4.834 4.740 0.000 0.000 0.259 49 N C -1.444 174.062 175.510 -0.006 0.000 1.103 49 N CA -1.256 51.779 53.050 -0.026 0.000 0.954 49 N CB 1.330 39.795 38.487 -0.037 0.000 1.085 49 N HN 0.283 nan 8.380 nan 0.000 0.485 50 P HA -0.062 nan 4.420 nan 0.000 0.225 50 P C -0.157 177.213 177.300 0.116 0.000 1.148 50 P CA 0.866 64.015 63.100 0.081 0.000 0.779 50 P CB 0.418 32.177 31.700 0.098 0.000 0.780 51 N N 0.407 119.181 118.700 0.122 0.000 2.455 51 N HA 0.155 4.895 4.740 0.000 0.000 0.258 51 N C 0.872 176.541 175.510 0.265 0.000 1.158 51 N CA 0.193 53.363 53.050 0.200 0.000 0.893 51 N CB 0.387 38.967 38.487 0.155 0.000 1.173 51 N HN 0.171 nan 8.380 nan 0.000 0.503 52 G N -1.003 107.891 108.800 0.156 0.000 2.509 52 G HA2 0.373 4.333 3.960 0.000 0.000 0.328 52 G HA3 0.373 4.333 3.960 0.000 0.000 0.328 52 G C 1.119 175.913 174.900 -0.176 0.000 1.194 52 G CA -0.553 44.593 45.100 0.077 0.000 0.967 52 G HN -0.030 nan 8.290 nan 0.000 0.488 53 V N 1.038 120.756 119.914 -0.327 0.000 2.343 53 V HA -0.054 4.066 4.120 0.000 0.000 0.247 53 V C 3.010 178.953 176.094 -0.251 0.000 1.051 53 V CA 2.266 64.232 62.300 -0.556 0.000 1.036 53 V CB -1.375 30.232 31.823 -0.361 0.000 0.654 53 V HN 0.803 nan 8.190 nan 0.000 0.451 54 G N 1.139 109.815 108.800 -0.206 0.000 2.545 54 G HA2 -0.204 3.757 3.960 0.000 0.000 0.217 54 G HA3 -0.204 3.757 3.960 0.000 0.000 0.217 54 G C -0.094 174.716 174.900 -0.150 0.000 1.218 54 G CA 1.404 46.393 45.100 -0.184 0.000 0.787 54 G HN 0.520 nan 8.290 nan 0.000 0.571 55 P HA -0.162 nan 4.420 nan 0.000 0.216 55 P C 1.300 178.632 177.300 0.054 0.000 1.153 55 P CA 1.272 64.328 63.100 -0.074 0.000 0.858 55 P CB -0.076 31.592 31.700 -0.053 0.000 0.789 56 W N 1.202 122.403 121.300 -0.165 0.000 2.353 56 W HA -0.156 4.504 4.660 0.000 0.000 0.319 56 W C 2.184 178.612 176.519 -0.151 0.000 1.207 56 W CA 1.774 59.020 57.345 -0.166 0.000 1.291 56 W CB -0.664 28.574 29.460 -0.370 0.000 1.159 56 W HN -0.222 nan 8.180 nan 0.000 0.478 57 K N -0.090 120.344 120.400 0.057 0.000 2.032 57 K HA -0.221 4.099 4.320 0.000 0.000 0.209 57 K C 2.058 178.587 176.600 -0.119 0.000 1.048 57 K CA 2.012 58.273 56.287 -0.043 0.000 0.927 57 K CB -0.859 31.763 32.500 0.203 0.000 0.712 57 K HN 0.270 nan 8.250 nan 0.000 0.441 58 L N 0.521 121.750 121.223 0.010 0.000 2.042 58 L HA -0.195 4.145 4.340 0.000 0.000 0.210 58 L C 2.762 179.588 176.870 -0.074 0.000 1.076 58 L CA 1.240 56.116 54.840 0.059 0.000 0.749 58 L CB -0.386 41.778 42.059 0.174 0.000 0.893 58 L HN 0.224 nan 8.230 nan 0.000 0.432 59 R N -0.586 119.826 120.500 -0.147 0.000 2.096 59 R HA -0.167 4.173 4.340 0.000 0.000 0.235 59 R C 2.411 178.467 176.300 -0.407 0.000 1.127 59 R CA 1.720 57.690 56.100 -0.218 0.000 0.968 59 R CB -0.297 29.892 30.300 -0.185 0.000 0.861 59 R HN 0.406 nan 8.270 nan 0.000 0.440 60 C N 0.432 119.312 119.300 -0.701 0.000 2.453 60 C HA -0.042 4.419 4.460 0.000 0.000 0.277 60 C C 2.594 177.038 174.990 -0.910 0.000 1.262 60 C CA 0.467 58.820 59.018 -1.109 0.000 1.718 60 C CB -0.905 25.680 27.740 -1.924 0.000 2.031 60 C HN 0.497 nan 8.230 nan 0.000 0.480 61 L N 1.103 121.971 121.223 -0.591 0.000 1.989 61 L HA -0.192 4.148 4.340 0.000 0.000 0.211 61 L C 2.916 179.713 176.870 -0.121 0.000 1.071 61 L CA 1.781 56.466 54.840 -0.258 0.000 0.749 61 L CB -0.958 41.105 42.059 0.006 0.000 0.890 61 L HN 0.362 nan 8.230 nan 0.000 0.431 62 A N -0.182 122.588 122.820 -0.083 0.000 1.849 62 A HA -0.302 4.018 4.320 0.000 0.000 0.217 62 A C 2.188 179.721 177.584 -0.085 0.000 1.202 62 A CA 2.017 54.044 52.037 -0.017 0.000 0.629 62 A CB -0.804 18.174 19.000 -0.037 0.000 0.834 62 A HN 0.504 nan 8.150 nan 0.000 0.447 63 Q N -0.960 118.736 119.800 -0.173 0.000 2.112 63 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 63 Q C 2.234 178.096 176.000 -0.230 0.000 0.987 63 Q CA 2.078 57.778 55.803 -0.172 0.000 0.858 63 Q CB -0.607 28.017 28.738 -0.189 0.000 0.905 63 Q HN 0.742 nan 8.270 nan 0.000 0.420 64 T N 0.725 115.057 114.554 -0.370 0.000 2.614 64 T HA -0.134 4.217 4.350 0.000 0.000 0.263 64 T C 1.511 175.813 174.700 -0.664 0.000 1.055 64 T CA 1.340 63.067 62.100 -0.621 0.000 1.162 64 T CB -0.532 67.869 68.868 -0.778 0.000 0.863 64 T HN 0.224 nan 8.240 nan 0.000 0.414 65 F N 1.636 121.326 119.950 -0.433 0.000 2.202 65 F HA -0.037 4.491 4.527 0.000 0.000 0.301 65 F C 2.694 178.256 175.800 -0.397 0.000 1.082 65 F CA 0.565 58.256 58.000 -0.516 0.000 1.313 65 F CB -0.456 38.231 39.000 -0.520 0.000 1.024 65 F HN 0.143 nan 8.300 nan 0.000 0.495 66 A N 0.026 122.813 122.820 -0.054 0.000 2.019 66 A HA -0.218 4.102 4.320 0.000 0.000 0.219 66 A C 2.235 179.810 177.584 -0.016 0.000 1.164 66 A CA 1.979 54.018 52.037 0.004 0.000 0.644 66 A CB -1.342 17.655 19.000 -0.005 0.000 0.805 66 A HN 0.432 nan 8.150 nan 0.000 0.449 67 T N -2.976 111.524 114.554 -0.090 0.000 2.962 67 T HA 0.247 4.597 4.350 0.000 0.000 0.270 67 T C 1.354 176.053 174.700 -0.002 0.000 1.088 67 T CA 1.172 63.248 62.100 -0.039 0.000 1.127 67 T CB -0.862 67.973 68.868 -0.054 0.000 0.883 67 T HN 1.835 nan 8.240 nan 0.000 0.493 68 G N 1.324 110.108 108.800 -0.026 0.000 2.367 68 G HA2 -0.200 3.760 3.960 0.000 0.000 0.295 68 G HA3 -0.200 3.760 3.960 0.000 0.000 0.295 68 G C 0.164 175.097 174.900 0.055 0.000 1.019 68 G CA 0.391 45.519 45.100 0.046 0.000 1.224 68 G HN 0.635 nan 8.290 nan 0.000 0.510 69 E N -1.753 118.454 120.200 0.012 0.000 2.633 69 E HA 0.133 4.484 4.350 0.000 0.000 0.222 69 E C 0.274 176.920 176.600 0.077 0.000 0.899 69 E CA -0.054 56.411 56.400 0.109 0.000 1.292 69 E CB 1.213 31.047 29.700 0.223 0.000 1.257 69 E HN 0.321 nan 8.360 nan 0.000 0.626 70 V N 2.749 122.628 119.914 -0.060 0.000 2.277 70 V HA 0.297 4.417 4.120 0.000 0.000 0.269 70 V C -0.329 175.946 176.094 0.302 0.000 1.036 70 V CA -0.351 62.002 62.300 0.088 0.000 0.821 70 V CB 0.656 32.380 31.823 -0.166 0.000 1.052 70 V HN 0.185 nan 8.190 nan 0.000 0.462 71 S N 2.675 118.560 115.700 0.309 0.000 2.537 71 S HA 0.999 5.469 4.470 0.000 0.000 0.270 71 S C -0.320 174.175 174.600 -0.174 0.000 1.142 71 S CA -0.086 58.062 58.200 -0.088 0.000 0.870 71 S CB 2.475 65.668 63.200 -0.012 0.000 1.112 71 S HN 1.203 nan 8.310 nan 0.000 0.466 72 G N 1.031 109.369 108.800 -0.772 0.000 2.364 72 G HA2 0.441 4.402 3.960 0.000 0.000 0.286 72 G HA3 0.441 4.402 3.960 0.000 0.000 0.286 72 G C -0.401 174.351 174.900 -0.247 0.000 1.241 72 G CA -0.355 44.604 45.100 -0.236 0.000 0.887 72 G HN 0.747 nan 8.290 nan 0.000 0.484 73 R N -1.213 119.365 120.500 0.129 0.000 2.119 73 R HA 0.314 4.654 4.340 0.000 0.000 0.202 73 R C 0.847 177.333 176.300 0.310 0.000 1.114 73 R CA 1.093 57.279 56.100 0.144 0.000 1.089 73 R CB 0.121 30.473 30.300 0.087 0.000 1.000 73 R HN 0.551 nan 8.270 nan 0.000 0.487 74 T N 0.626 115.366 114.554 0.310 0.000 2.875 74 T HA 0.522 4.872 4.350 0.000 0.000 0.284 74 T C -0.971 173.807 174.700 0.130 0.000 0.995 74 T CA -0.563 61.660 62.100 0.205 0.000 1.060 74 T CB 0.987 69.917 68.868 0.103 0.000 0.967 74 T HN 0.143 nan 8.240 nan 0.000 0.476 75 L N 5.302 126.496 121.223 -0.048 0.000 2.445 75 L HA 0.718 5.058 4.340 0.000 0.000 0.262 75 L C -1.681 175.100 176.870 -0.149 0.000 0.974 75 L CA -0.942 53.724 54.840 -0.290 0.000 0.822 75 L CB 1.730 43.413 42.059 -0.626 0.000 1.339 75 L HN 0.686 nan 8.230 nan 0.000 0.409 76 I N 2.846 123.334 120.570 -0.137 0.000 2.498 76 I HA 0.332 4.502 4.170 0.000 0.000 0.290 76 I C -1.369 174.691 176.117 -0.095 0.000 1.032 76 I CA -0.517 60.730 61.300 -0.089 0.000 1.073 76 I CB 2.103 40.069 38.000 -0.056 0.000 1.251 76 I HN 0.512 nan 8.210 nan 0.000 0.426 77 D N 6.611 126.956 120.400 -0.092 0.000 2.427 77 D HA 0.445 5.086 4.640 0.000 0.000 0.226 77 D C -0.777 175.469 176.300 -0.090 0.000 1.076 77 D CA -0.316 53.624 54.000 -0.101 0.000 0.849 77 D CB 0.894 41.620 40.800 -0.124 0.000 1.052 77 D HN 0.146 nan 8.370 nan 0.000 0.515 78 I N 3.040 123.560 120.570 -0.085 0.000 2.441 78 I HA 0.358 4.528 4.170 0.000 0.000 0.287 78 I C 1.464 177.525 176.117 -0.093 0.000 1.049 78 I CA 0.024 61.275 61.300 -0.083 0.000 1.381 78 I CB 1.199 39.150 38.000 -0.080 0.000 1.409 78 I HN 0.685 nan 8.210 nan 0.000 0.523 79 G N 4.018 112.760 108.800 -0.097 0.000 2.333 79 G HA2 -0.274 3.686 3.960 0.000 0.000 0.296 79 G HA3 -0.274 3.686 3.960 0.000 0.000 0.296 79 G C 0.988 175.827 174.900 -0.102 0.000 1.059 79 G CA 0.490 45.524 45.100 -0.111 0.000 1.050 79 G HN 0.619 nan 8.290 nan 0.000 0.508 80 S N -0.316 115.320 115.700 -0.106 0.000 2.370 80 S HA 0.224 4.694 4.470 0.000 0.000 0.226 80 S C 2.345 176.878 174.600 -0.112 0.000 1.033 80 S CA 1.725 59.851 58.200 -0.123 0.000 1.011 80 S CB -0.500 62.628 63.200 -0.120 0.000 0.852 80 S HN 2.489 nan 8.310 nan 0.000 0.457 81 G N 1.541 110.275 108.800 -0.111 0.000 2.645 81 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 81 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 81 G C -2.662 172.213 174.900 -0.042 0.000 1.322 81 G CA -0.108 44.925 45.100 -0.111 0.000 0.898 81 G HN 0.301 nan 8.290 nan 0.000 0.573 82 P HA 0.239 nan 4.420 nan 0.000 0.236 82 P C 0.229 177.559 177.300 0.050 0.000 1.749 82 P CA 0.935 64.077 63.100 0.069 0.000 0.994 82 P CB -0.308 31.472 31.700 0.133 0.000 1.599 83 T N -3.463 111.026 114.554 -0.110 0.000 2.916 83 T HA 0.466 4.816 4.350 0.000 0.000 0.292 83 T C 0.855 175.090 174.700 -0.774 0.000 1.055 83 T CA -0.592 61.273 62.100 -0.392 0.000 1.009 83 T CB 2.026 70.701 68.868 -0.322 0.000 1.118 83 T HN -0.135 nan 8.240 nan 0.000 0.497 84 V N -1.006 118.024 119.914 -1.473 0.000 3.539 84 V HA 0.174 4.294 4.120 0.000 0.000 0.262 84 V C 2.059 177.591 176.094 -0.938 0.000 1.381 84 V CA 0.560 62.144 62.300 -1.193 0.000 1.060 84 V CB -1.655 29.241 31.823 -1.544 0.000 0.842 84 V HN 0.943 nan 8.190 nan 0.000 0.445 85 Y N 3.259 122.983 120.300 -0.961 0.000 2.271 85 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 85 Y C 2.012 177.827 175.900 -0.142 0.000 1.189 85 Y CA 2.193 60.072 58.100 -0.369 0.000 1.229 85 Y CB -1.271 37.110 38.460 -0.132 0.000 0.973 85 Y HN 0.416 nan 8.280 nan 0.000 0.537 86 Q N 0.693 119.898 119.800 -0.991 0.000 2.436 86 Q HA 0.121 4.462 4.340 0.000 0.000 0.209 86 Q C 1.307 177.163 176.000 -0.239 0.000 0.965 86 Q CA 1.389 56.844 55.803 -0.580 0.000 0.910 86 Q CB -0.128 28.224 28.738 -0.644 0.000 0.980 86 Q HN 0.647 nan 8.270 nan 0.000 0.491 87 L N -1.238 119.835 121.223 -0.250 0.000 2.966 87 L HA 0.151 4.492 4.340 0.000 0.000 0.262 87 L C 0.757 177.565 176.870 -0.103 0.000 1.165 87 L CA -0.227 54.520 54.840 -0.155 0.000 0.978 87 L CB 0.212 42.168 42.059 -0.171 0.000 1.337 87 L HN 0.127 nan 8.230 nan 0.000 0.563 88 L N 0.017 121.200 121.223 -0.066 0.000 2.043 88 L HA -0.216 4.124 4.340 0.000 0.000 0.212 88 L C 2.469 179.346 176.870 0.012 0.000 1.075 88 L CA 1.859 56.706 54.840 0.012 0.000 0.752 88 L CB -0.820 41.288 42.059 0.082 0.000 0.891 88 L HN 0.151 nan 8.230 nan 0.000 0.432 89 S N -1.604 114.099 115.700 0.004 0.000 2.470 89 S HA 0.135 4.605 4.470 0.000 0.000 0.222 89 S C 2.089 176.497 174.600 -0.319 0.000 1.024 89 S CA 0.547 58.734 58.200 -0.022 0.000 0.931 89 S CB -0.019 63.257 63.200 0.126 0.000 0.791 89 S HN 0.441 nan 8.310 nan 0.000 0.513 90 A N 1.521 124.051 122.820 -0.482 0.000 1.877 90 A HA -0.181 4.139 4.320 0.000 0.000 0.216 90 A C 2.502 179.872 177.584 -0.357 0.000 1.186 90 A CA 1.731 53.201 52.037 -0.945 0.000 0.620 90 A CB -1.624 17.110 19.000 -0.443 0.000 0.822 90 A HN 0.804 nan 8.150 nan 0.000 0.443 91 C N -0.905 118.305 119.300 -0.151 0.000 2.396 91 C HA -0.157 4.303 4.460 0.000 0.000 0.279 91 C C 2.875 177.853 174.990 -0.019 0.000 1.229 91 C CA 1.279 60.276 59.018 -0.034 0.000 1.801 91 C CB -1.888 25.848 27.740 -0.008 0.000 2.050 91 C HN 0.596 nan 8.230 nan 0.000 0.491 92 S N 0.889 116.560 115.700 -0.049 0.000 2.400 92 S HA -0.229 4.241 4.470 0.000 0.000 0.232 92 S C 1.472 175.914 174.600 -0.263 0.000 1.025 92 S CA 2.009 60.135 58.200 -0.123 0.000 0.993 92 S CB -0.672 62.460 63.200 -0.114 0.000 0.808 92 S HN 0.890 nan 8.310 nan 0.000 0.478 93 H N -1.228 117.750 119.070 -0.154 0.000 2.586 93 H HA 0.425 4.982 4.556 0.000 0.000 0.273 93 H C -0.943 174.079 175.328 -0.510 0.000 0.997 93 H CA -0.010 55.886 56.048 -0.253 0.000 1.177 93 H CB 0.132 29.758 29.762 -0.227 0.000 1.471 93 H HN 0.284 nan 8.280 nan 0.000 0.538 94 F N 0.270 120.212 119.950 -0.015 0.000 2.585 94 F HA 0.193 4.720 4.527 0.000 0.000 0.319 94 F C 0.878 176.665 175.800 -0.022 0.000 1.165 94 F CA -1.137 56.861 58.000 -0.004 0.000 0.949 94 F CB 1.743 40.747 39.000 0.006 0.000 1.218 94 F HN 0.097 nan 8.300 nan 0.000 0.453 95 E N -0.311 119.946 120.200 0.096 0.000 2.208 95 E HA -0.101 4.250 4.350 0.000 0.000 0.193 95 E C -0.323 176.320 176.600 0.071 0.000 0.988 95 E CA 0.791 57.224 56.400 0.055 0.000 0.828 95 E CB 0.252 29.962 29.700 0.017 0.000 0.763 95 E HN 0.478 nan 8.360 nan 0.000 0.478 96 D N 0.600 121.065 120.400 0.108 0.000 2.441 96 D HA 0.337 4.978 4.640 0.000 0.000 0.231 96 D C -1.234 175.110 176.300 0.074 0.000 1.073 96 D CA -0.401 53.645 54.000 0.078 0.000 0.850 96 D CB 0.780 41.623 40.800 0.071 0.000 1.062 96 D HN 0.043 nan 8.370 nan 0.000 0.524 97 I N 2.655 123.250 120.570 0.041 0.000 2.474 97 I HA 0.345 4.515 4.170 0.000 0.000 0.294 97 I C -0.256 175.857 176.117 -0.006 0.000 1.005 97 I CA -0.679 60.626 61.300 0.007 0.000 1.113 97 I CB 2.333 40.333 38.000 -0.000 0.000 1.289 97 I HN 0.233 nan 8.210 nan 0.000 0.436 98 T N 6.525 121.063 114.554 -0.027 0.000 2.791 98 T HA 0.488 4.838 4.350 0.000 0.000 0.288 98 T C -0.065 174.609 174.700 -0.043 0.000 0.999 98 T CA -0.632 61.452 62.100 -0.026 0.000 0.952 98 T CB 0.886 69.740 68.868 -0.024 0.000 0.938 98 T HN 0.298 nan 8.240 nan 0.000 0.444 99 M N 3.388 122.966 119.600 -0.036 0.000 2.314 99 M HA 0.528 5.008 4.480 0.000 0.000 0.342 99 M C 0.638 176.911 176.300 -0.045 0.000 1.171 99 M CA -0.460 54.809 55.300 -0.051 0.000 1.098 99 M CB 1.243 33.820 32.600 -0.038 0.000 1.559 99 M HN 0.798 nan 8.290 nan 0.000 0.459 100 T N -1.139 113.381 114.554 -0.057 0.000 2.816 100 T HA 0.774 5.125 4.350 0.000 0.000 0.299 100 T C -1.602 173.063 174.700 -0.058 0.000 1.230 100 T CA -0.768 61.303 62.100 -0.049 0.000 1.007 100 T CB 2.960 71.801 68.868 -0.046 0.000 1.289 100 T HN 0.719 nan 8.240 nan 0.000 0.508 101 D N -1.316 119.056 120.400 -0.045 0.000 2.951 101 D HA 0.251 4.891 4.640 0.000 0.000 0.262 101 D C -0.365 175.932 176.300 -0.004 0.000 1.110 101 D CA -0.597 53.373 54.000 -0.050 0.000 0.724 101 D CB 0.720 41.474 40.800 -0.078 0.000 1.516 101 D HN 0.388 nan 8.370 nan 0.000 0.447 102 F N 1.995 121.831 119.950 -0.191 0.000 2.039 102 F HA 0.283 4.810 4.527 0.000 0.000 0.294 102 F C 0.609 176.334 175.800 -0.124 0.000 1.130 102 F CA 1.089 58.988 58.000 -0.168 0.000 1.189 102 F CB -0.006 38.846 39.000 -0.248 0.000 0.983 102 F HN 0.360 nan 8.300 nan 0.000 0.471 103 L N 1.519 122.718 121.223 -0.041 0.000 2.462 103 L HA 0.012 4.352 4.340 0.000 0.000 0.272 103 L C 1.560 178.394 176.870 -0.059 0.000 1.166 103 L CA 0.178 54.975 54.840 -0.072 0.000 0.880 103 L CB 0.650 42.712 42.059 0.006 0.000 1.142 103 L HN 0.263 nan 8.230 nan 0.000 0.473 104 E N 2.366 122.527 120.200 -0.065 0.000 2.150 104 E HA -0.161 4.189 4.350 0.000 0.000 0.193 104 E C 1.820 178.431 176.600 0.020 0.000 0.985 104 E CA 1.220 57.600 56.400 -0.032 0.000 0.814 104 E CB 0.258 29.935 29.700 -0.039 0.000 0.752 104 E HN 0.687 nan 8.360 nan 0.000 0.466 105 V N 0.229 120.175 119.914 0.052 0.000 2.380 105 V HA -0.288 3.833 4.120 0.000 0.000 0.251 105 V C 1.805 177.964 176.094 0.109 0.000 1.063 105 V CA 2.021 64.379 62.300 0.096 0.000 1.055 105 V CB -0.788 31.124 31.823 0.148 0.000 0.657 105 V HN 0.212 nan 8.190 nan 0.000 0.455 106 N N 0.831 119.589 118.700 0.097 0.000 2.109 106 N HA -0.060 4.680 4.740 0.000 0.000 0.188 106 N C 2.027 177.574 175.510 0.061 0.000 1.034 106 N CA 1.801 54.904 53.050 0.088 0.000 0.846 106 N CB -0.483 38.019 38.487 0.026 0.000 1.010 106 N HN 0.503 nan 8.380 nan 0.000 0.425 107 R N 1.096 121.612 120.500 0.028 0.000 2.119 107 R HA -0.166 4.175 4.340 0.000 0.000 0.246 107 R C 2.176 178.506 176.300 0.051 0.000 1.146 107 R CA 1.492 57.606 56.100 0.023 0.000 0.962 107 R CB -0.238 30.062 30.300 -0.001 0.000 0.863 107 R HN 0.455 nan 8.270 nan 0.000 0.442 108 Q N -0.207 119.628 119.800 0.058 0.000 2.046 108 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 108 Q C 2.007 178.070 176.000 0.105 0.000 0.975 108 Q CA 1.365 57.211 55.803 0.072 0.000 0.836 108 Q CB -0.018 28.760 28.738 0.067 0.000 0.896 108 Q HN 0.166 nan 8.270 nan 0.000 0.428 109 E N 0.802 121.075 120.200 0.120 0.000 2.110 109 E HA -0.151 4.199 4.350 0.000 0.000 0.193 109 E C 1.719 178.440 176.600 0.202 0.000 0.988 109 E CA 0.969 57.466 56.400 0.161 0.000 0.804 109 E CB -0.188 29.607 29.700 0.159 0.000 0.745 109 E HN 0.285 nan 8.360 nan 0.000 0.458 110 L N -0.640 120.678 121.223 0.159 0.000 2.017 110 L HA -0.108 4.232 4.340 0.000 0.000 0.208 110 L C 2.441 179.449 176.870 0.230 0.000 1.073 110 L CA 1.334 56.282 54.840 0.180 0.000 0.745 110 L CB -1.004 41.111 42.059 0.093 0.000 0.894 110 L HN 0.342 nan 8.230 nan 0.000 0.432 111 G N -0.080 108.814 108.800 0.156 0.000 2.491 111 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 111 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 111 G C 1.643 176.634 174.900 0.152 0.000 1.180 111 G CA 0.747 45.925 45.100 0.131 0.000 0.774 111 G HN 0.298 nan 8.290 nan 0.000 0.562 112 R N -1.300 119.301 120.500 0.169 0.000 2.154 112 R HA -0.186 4.154 4.340 0.000 0.000 0.248 112 R C 2.253 178.680 176.300 0.213 0.000 1.155 112 R CA 1.608 57.809 56.100 0.169 0.000 0.979 112 R CB -0.346 30.067 30.300 0.188 0.000 0.869 112 R HN 0.608 nan 8.270 nan 0.000 0.452 113 W N 0.398 121.785 121.300 0.144 0.000 2.525 113 W HA 0.014 4.675 4.660 0.001 0.000 0.288 113 W C 1.653 178.246 176.519 0.123 0.000 1.200 113 W CA 0.429 57.881 57.345 0.179 0.000 1.349 113 W CB 0.007 29.630 29.460 0.272 0.000 1.102 113 W HN -0.114 nan 8.180 nan 0.000 0.558 114 L N 0.481 121.819 121.223 0.192 0.000 2.017 114 L HA -0.199 4.141 4.340 0.000 0.000 0.208 114 L C 1.763 178.564 176.870 -0.114 0.000 1.073 114 L CA 1.821 56.671 54.840 0.016 0.000 0.745 114 L CB -1.671 40.453 42.059 0.108 0.000 0.894 114 L HN 0.054 nan 8.230 nan 0.000 0.432 115 Q N -0.235 119.539 119.800 -0.044 0.000 2.282 115 Q HA 0.033 4.374 4.340 0.000 0.000 0.205 115 Q C 0.042 175.998 176.000 -0.074 0.000 0.915 115 Q CA -0.108 55.664 55.803 -0.051 0.000 0.949 115 Q CB -0.157 28.578 28.738 -0.006 0.000 1.035 115 Q HN 0.349 nan 8.270 nan 0.000 0.484 116 E N -0.073 120.043 120.200 -0.140 0.000 2.403 116 E HA -0.267 4.083 4.350 0.000 0.000 0.241 116 E C -0.608 175.970 176.600 -0.036 0.000 1.201 116 E CA 0.479 56.804 56.400 -0.126 0.000 0.721 116 E CB -1.083 28.535 29.700 -0.136 0.000 1.245 116 E HN 0.542 nan 8.360 nan 0.000 0.392 117 E N 0.219 120.421 120.200 0.003 0.000 2.405 117 E HA 0.196 4.546 4.350 0.000 0.000 0.253 117 E C -2.159 174.469 176.600 0.048 0.000 1.257 117 E CA -1.723 54.694 56.400 0.029 0.000 0.960 117 E CB 0.254 29.981 29.700 0.046 0.000 1.077 117 E HN -0.046 nan 8.360 nan 0.000 0.512 118 P HA 0.016 nan 4.420 nan 0.000 0.265 118 P C 0.023 177.366 177.300 0.072 0.000 1.193 118 P CA 0.766 63.897 63.100 0.051 0.000 0.765 118 P CB 0.352 32.077 31.700 0.042 0.000 0.823 119 G N 2.037 110.879 108.800 0.070 0.000 2.321 119 G HA2 -0.165 3.795 3.960 0.000 0.000 0.287 119 G HA3 -0.165 3.795 3.960 0.000 0.000 0.287 119 G C 0.563 175.540 174.900 0.128 0.000 1.018 119 G CA 0.090 45.239 45.100 0.083 0.000 0.855 119 G HN 0.832 nan 8.290 nan 0.000 0.507 120 A N -0.735 122.180 122.820 0.158 0.000 2.366 120 A HA 0.605 4.925 4.320 0.000 0.000 0.250 120 A C 0.276 178.026 177.584 0.277 0.000 1.099 120 A CA -0.047 52.151 52.037 0.269 0.000 0.794 120 A CB 0.354 19.547 19.000 0.320 0.000 1.056 120 A HN 1.297 nan 8.150 nan 0.000 0.499 121 F N 1.195 121.265 119.950 0.200 0.000 2.427 121 F HA 0.291 4.818 4.527 0.000 0.000 0.352 121 F C 0.603 176.328 175.800 -0.126 0.000 1.100 121 F CA -0.641 57.324 58.000 -0.059 0.000 1.191 121 F CB 0.517 39.376 39.000 -0.236 0.000 1.128 121 F HN 0.591 nan 8.300 nan 0.000 0.533 122 N N 5.647 123.717 118.700 -1.050 0.000 2.405 122 N HA -0.007 4.733 4.740 0.000 0.000 0.260 122 N C -0.489 174.520 175.510 -0.836 0.000 1.152 122 N CA -0.074 52.580 53.050 -0.660 0.000 0.948 122 N CB 0.066 38.258 38.487 -0.492 0.000 1.111 122 N HN 0.714 nan 8.380 nan 0.000 0.485 123 W N 2.374 123.635 121.300 -0.064 0.000 3.239 123 W HA 0.221 4.881 4.660 0.000 0.000 0.348 123 W C 1.858 178.407 176.519 0.050 0.000 1.183 123 W CA -0.431 56.916 57.345 0.002 0.000 1.819 123 W CB 0.130 29.515 29.460 -0.125 0.000 1.091 123 W HN 0.449 nan 8.180 nan 0.000 0.629 124 S N 1.040 116.747 115.700 0.012 0.000 2.404 124 S HA -0.350 4.120 4.470 0.000 0.000 0.230 124 S C 1.991 176.445 174.600 -0.242 0.000 1.046 124 S CA 1.726 59.682 58.200 -0.405 0.000 1.135 124 S CB -0.732 62.062 63.200 -0.676 0.000 1.056 124 S HN 0.261 nan 8.310 nan 0.000 0.426 125 M N -0.356 119.163 119.600 -0.134 0.000 2.128 125 M HA -0.243 4.237 4.480 0.000 0.000 0.253 125 M C 2.013 178.291 176.300 -0.037 0.000 1.079 125 M CA 1.919 57.157 55.300 -0.103 0.000 1.082 125 M CB -0.640 31.894 32.600 -0.110 0.000 1.335 125 M HN 0.394 nan 8.290 nan 0.000 0.401 126 Y N -0.560 119.802 120.300 0.104 0.000 2.184 126 Y HA -0.133 4.417 4.550 0.001 0.000 0.290 126 Y C 2.760 178.773 175.900 0.189 0.000 1.129 126 Y CA 1.604 59.829 58.100 0.208 0.000 1.144 126 Y CB -0.888 37.809 38.460 0.394 0.000 0.995 126 Y HN 0.235 nan 8.280 nan 0.000 0.513 127 S N 0.109 116.006 115.700 0.328 0.000 2.359 127 S HA -0.279 4.191 4.470 0.000 0.000 0.224 127 S C 1.891 176.632 174.600 0.236 0.000 1.035 127 S CA 1.752 60.129 58.200 0.295 0.000 1.018 127 S CB -0.505 62.932 63.200 0.395 0.000 0.876 127 S HN 0.541 nan 8.310 nan 0.000 0.448 128 Q N 0.146 120.005 119.800 0.097 0.000 2.050 128 Q HA -0.194 4.147 4.340 0.000 0.000 0.202 128 Q C 2.107 178.172 176.000 0.108 0.000 0.980 128 Q CA 1.735 57.591 55.803 0.088 0.000 0.840 128 Q CB -0.390 28.297 28.738 -0.085 0.000 0.898 128 Q HN 0.630 nan 8.270 nan 0.000 0.424 129 H N 0.404 119.477 119.070 0.005 0.000 2.456 129 H HA -0.024 4.533 4.556 0.000 0.000 0.296 129 H C 1.875 177.223 175.328 0.033 0.000 1.079 129 H CA 1.361 57.405 56.048 -0.007 0.000 1.322 129 H CB 0.013 29.731 29.762 -0.073 0.000 1.388 129 H HN 0.327 nan 8.280 nan 0.000 0.538 130 A N -0.694 122.213 122.820 0.144 0.000 1.898 130 A HA -0.146 4.174 4.320 0.000 0.000 0.216 130 A C 2.617 180.238 177.584 0.060 0.000 1.181 130 A CA 1.331 53.436 52.037 0.113 0.000 0.620 130 A CB -1.045 18.054 19.000 0.165 0.000 0.819 130 A HN 0.605 nan 8.150 nan 0.000 0.442 131 C N -1.059 118.294 119.300 0.088 0.000 2.457 131 C HA 0.039 4.500 4.460 0.000 0.000 0.278 131 C C 2.574 177.574 174.990 0.017 0.000 1.309 131 C CA 0.726 59.790 59.018 0.077 0.000 1.735 131 C CB -1.463 26.361 27.740 0.140 0.000 1.992 131 C HN 0.647 nan 8.230 nan 0.000 0.493 132 L N 0.567 121.772 121.223 -0.030 0.000 1.971 132 L HA -0.204 4.137 4.340 0.000 0.000 0.215 132 L C 2.431 179.227 176.870 -0.123 0.000 1.072 132 L CA 1.890 56.672 54.840 -0.097 0.000 0.758 132 L CB -0.408 41.525 42.059 -0.210 0.000 0.889 132 L HN 0.353 nan 8.230 nan 0.000 0.433 133 I N -0.729 119.730 120.570 -0.184 0.000 2.226 133 I HA -0.293 3.877 4.170 0.000 0.000 0.245 133 I C 2.247 178.330 176.117 -0.057 0.000 1.100 133 I CA 1.312 62.531 61.300 -0.135 0.000 1.374 133 I CB -0.426 37.493 38.000 -0.135 0.000 1.057 133 I HN 0.309 nan 8.210 nan 0.000 0.413 134 E N 0.889 121.074 120.200 -0.024 0.000 2.333 134 E HA -0.116 4.234 4.350 0.000 0.000 0.198 134 E C 1.494 178.096 176.600 0.002 0.000 1.007 134 E CA 0.588 56.991 56.400 0.006 0.000 0.845 134 E CB -0.226 29.494 29.700 0.033 0.000 0.766 134 E HN 0.631 nan 8.360 nan 0.000 0.507 135 G N 0.757 109.551 108.800 -0.009 0.000 2.361 135 G HA2 -0.399 3.561 3.960 0.000 0.000 0.294 135 G HA3 -0.399 3.561 3.960 0.000 0.000 0.294 135 G C 0.867 175.770 174.900 0.004 0.000 1.004 135 G CA 1.044 46.140 45.100 -0.006 0.000 0.870 135 G HN 0.452 nan 8.290 nan 0.000 0.510 136 K N -0.441 119.965 120.400 0.011 0.000 2.404 136 K HA 0.626 4.946 4.320 0.000 0.000 0.194 136 K C 2.562 179.167 176.600 0.009 0.000 1.023 136 K CA 1.317 57.609 56.287 0.010 0.000 1.094 136 K CB -0.354 32.152 32.500 0.011 0.000 0.841 136 K HN 2.169 nan 8.250 nan 0.000 0.523 137 G N 0.597 109.405 108.800 0.013 0.000 2.184 137 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 137 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 137 G C 0.168 175.080 174.900 0.020 0.000 0.975 137 G CA 0.503 45.611 45.100 0.015 0.000 0.642 137 G HN 0.888 nan 8.290 nan 0.000 0.536 138 E N 0.524 120.738 120.200 0.024 0.000 2.390 138 E HA 0.409 4.759 4.350 0.000 0.000 0.261 138 E C 1.274 177.904 176.600 0.051 0.000 1.076 138 E CA -0.308 56.108 56.400 0.026 0.000 0.905 138 E CB 0.344 30.061 29.700 0.027 0.000 0.984 138 E HN 0.753 nan 8.360 nan 0.000 0.427 139 C N 3.959 123.275 119.300 0.027 0.000 2.362 139 C HA 0.412 4.872 4.460 0.000 0.000 0.363 139 C C 1.768 176.805 174.990 0.078 0.000 1.220 139 C CA -0.682 58.357 59.018 0.035 0.000 2.379 139 C CB -0.169 27.520 27.740 -0.085 0.000 2.351 139 C HN 1.074 nan 8.230 nan 0.000 0.582 140 W N 0.718 122.057 121.300 0.066 0.000 2.402 140 W HA -0.043 4.617 4.660 0.000 0.000 0.286 140 W C 1.422 178.004 176.519 0.105 0.000 1.221 140 W CA 1.283 58.687 57.345 0.098 0.000 1.257 140 W CB -1.265 28.271 29.460 0.127 0.000 1.120 140 W HN 0.770 nan 8.180 nan 0.000 0.551 141 Q N 1.391 120.896 119.800 -0.492 0.000 2.084 141 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 141 Q C 1.700 177.620 176.000 -0.133 0.000 0.978 141 Q CA 2.477 58.017 55.803 -0.438 0.000 0.844 141 Q CB -0.628 27.709 28.738 -0.668 0.000 0.898 141 Q HN 0.152 nan 8.270 nan 0.000 0.426 142 D N 0.211 120.545 120.400 -0.111 0.000 2.104 142 D HA -0.174 4.466 4.640 0.000 0.000 0.194 142 D C 1.612 177.924 176.300 0.020 0.000 0.994 142 D CA 1.306 55.279 54.000 -0.045 0.000 0.830 142 D CB -0.115 40.660 40.800 -0.041 0.000 0.959 142 D HN 0.180 nan 8.370 nan 0.000 0.452 143 K N 0.705 121.151 120.400 0.077 0.000 2.026 143 K HA -0.152 4.168 4.320 0.000 0.000 0.208 143 K C 1.923 178.628 176.600 0.176 0.000 1.048 143 K CA 1.248 57.609 56.287 0.123 0.000 0.929 143 K CB 0.026 32.627 32.500 0.168 0.000 0.713 143 K HN 0.070 nan 8.250 nan 0.000 0.439 144 E N -0.620 119.734 120.200 0.258 0.000 2.160 144 E HA -0.232 4.119 4.350 0.000 0.000 0.195 144 E C 2.361 179.058 176.600 0.162 0.000 0.991 144 E CA 1.523 58.133 56.400 0.351 0.000 0.810 144 E CB -0.018 29.966 29.700 0.473 0.000 0.742 144 E HN 0.409 nan 8.360 nan 0.000 0.466 145 R N 0.968 121.506 120.500 0.062 0.000 2.115 145 R HA -0.099 4.241 4.340 0.000 0.000 0.226 145 R C 1.767 178.076 176.300 0.014 0.000 1.100 145 R CA 1.629 57.726 56.100 -0.004 0.000 0.980 145 R CB -1.065 29.213 30.300 -0.037 0.000 0.875 145 R HN 0.232 nan 8.270 nan 0.000 0.445 146 Q N -0.484 119.338 119.800 0.036 0.000 2.172 146 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 146 Q C 2.038 178.067 176.000 0.049 0.000 0.964 146 Q CA 1.414 57.234 55.803 0.027 0.000 0.855 146 Q CB -0.085 28.664 28.738 0.019 0.000 0.918 146 Q HN 0.480 nan 8.270 nan 0.000 0.444 147 L N 0.741 122.023 121.223 0.098 0.000 2.007 147 L HA -0.091 4.249 4.340 0.000 0.000 0.205 147 L C 2.217 179.163 176.870 0.127 0.000 1.073 147 L CA 1.675 56.593 54.840 0.130 0.000 0.744 147 L CB -0.471 41.729 42.059 0.234 0.000 0.898 147 L HN 0.083 nan 8.230 nan 0.000 0.435 148 R N -0.299 120.271 120.500 0.118 0.000 2.117 148 R HA -0.207 4.133 4.340 0.000 0.000 0.243 148 R C 2.132 178.444 176.300 0.020 0.000 1.143 148 R CA 1.432 57.554 56.100 0.036 0.000 0.968 148 R CB -0.808 29.424 30.300 -0.113 0.000 0.863 148 R HN 0.568 nan 8.270 nan 0.000 0.444 149 A N 1.334 124.162 122.820 0.013 0.000 1.855 149 A HA -0.142 4.178 4.320 0.000 0.000 0.215 149 A C 2.012 179.606 177.584 0.016 0.000 1.191 149 A CA 1.112 53.153 52.037 0.005 0.000 0.613 149 A CB -0.304 18.694 19.000 -0.002 0.000 0.829 149 A HN 0.237 nan 8.150 nan 0.000 0.442 150 R N -0.615 119.900 120.500 0.026 0.000 2.323 150 R HA 0.111 4.452 4.340 0.000 0.000 0.198 150 R C -0.449 175.871 176.300 0.033 0.000 0.988 150 R CA 0.054 56.172 56.100 0.030 0.000 1.041 150 R CB -0.122 30.199 30.300 0.035 0.000 0.926 150 R HN 0.291 nan 8.270 nan 0.000 0.476 151 V N 2.483 122.419 119.914 0.037 0.000 2.368 151 V HA 0.048 4.168 4.120 0.000 0.000 0.266 151 V C 0.660 176.770 176.094 0.027 0.000 1.045 151 V CA -0.055 62.265 62.300 0.034 0.000 0.899 151 V CB 1.259 33.117 31.823 0.058 0.000 1.006 151 V HN 0.104 nan 8.190 nan 0.000 0.470 152 K N 4.386 124.798 120.400 0.019 0.000 2.078 152 K HA 0.176 4.496 4.320 0.000 0.000 0.203 152 K C 0.803 177.410 176.600 0.012 0.000 1.043 152 K CA 0.988 57.284 56.287 0.014 0.000 0.960 152 K CB 0.114 32.622 32.500 0.013 0.000 0.761 152 K HN 0.684 nan 8.250 nan 0.000 0.448 153 R N 0.257 120.762 120.500 0.009 0.000 2.740 153 R HA 0.386 4.726 4.340 0.000 0.000 0.273 153 R C -0.621 175.681 176.300 0.002 0.000 0.998 153 R CA -0.754 55.349 56.100 0.006 0.000 0.900 153 R CB 1.034 31.335 30.300 0.002 0.000 1.223 153 R HN -0.126 nan 8.270 nan 0.000 0.466 154 V N 0.115 120.031 119.914 0.004 0.000 2.240 154 V HA 0.449 4.569 4.120 0.000 0.000 0.265 154 V C 0.032 176.119 176.094 -0.011 0.000 1.073 154 V CA -0.820 61.478 62.300 -0.002 0.000 0.857 154 V CB 0.353 32.182 31.823 0.011 0.000 1.114 154 V HN 0.528 nan 8.190 nan 0.000 0.469 155 L N 6.645 127.858 121.223 -0.017 0.000 2.305 155 L HA 0.508 4.848 4.340 0.000 0.000 0.281 155 L C -1.869 174.984 176.870 -0.027 0.000 1.085 155 L CA -1.820 53.007 54.840 -0.021 0.000 0.813 155 L CB 1.698 43.746 42.059 -0.019 0.000 1.157 155 L HN 0.344 nan 8.230 nan 0.000 0.436 156 P HA 0.145 nan 4.420 nan 0.000 0.268 156 P C -0.771 176.518 177.300 -0.019 0.000 1.205 156 P CA 0.166 63.239 63.100 -0.046 0.000 0.771 156 P CB 1.848 33.503 31.700 -0.076 0.000 0.858 157 I N 1.209 121.788 120.570 0.015 0.000 2.894 157 I HA 0.413 4.583 4.170 0.000 0.000 0.302 157 I C -1.679 174.529 176.117 0.153 0.000 1.188 157 I CA -0.779 60.548 61.300 0.045 0.000 1.014 157 I CB 2.838 40.837 38.000 -0.001 0.000 1.242 157 I HN 0.201 nan 8.210 nan 0.000 0.430 158 D N 5.098 125.562 120.400 0.107 0.000 2.575 158 D HA 0.194 4.835 4.640 0.000 0.000 0.250 158 D C 0.557 176.836 176.300 -0.036 0.000 1.279 158 D CA -0.360 53.697 54.000 0.095 0.000 0.925 158 D CB 2.184 43.117 40.800 0.222 0.000 1.261 158 D HN 0.383 nan 8.370 nan 0.000 0.567 159 V N 2.337 122.139 119.914 -0.187 0.000 3.078 159 V HA -0.056 4.065 4.120 0.000 0.000 0.265 159 V C 1.301 177.367 176.094 -0.046 0.000 1.122 159 V CA 1.053 63.240 62.300 -0.188 0.000 1.141 159 V CB -0.713 30.910 31.823 -0.334 0.000 0.735 159 V HN 0.526 nan 8.190 nan 0.000 0.498 160 H N -0.065 119.071 119.070 0.109 0.000 2.539 160 H HA 0.297 4.854 4.556 0.000 0.000 0.267 160 H C 0.467 175.843 175.328 0.081 0.000 0.982 160 H CA 0.251 56.417 56.048 0.196 0.000 1.146 160 H CB 0.223 30.017 29.762 0.054 0.000 1.382 160 H HN 0.536 nan 8.280 nan 0.000 0.577 161 Q N 0.672 120.469 119.800 -0.006 0.000 2.241 161 Q HA 0.165 4.505 4.340 0.000 0.000 0.254 161 Q C -1.733 173.917 176.000 -0.582 0.000 0.917 161 Q CA -2.132 53.550 55.803 -0.201 0.000 0.919 161 Q CB 1.479 30.173 28.738 -0.072 0.000 1.237 161 Q HN 0.085 nan 8.270 nan 0.000 0.434 162 P HA -0.138 nan 4.420 nan 0.000 0.218 162 P C 0.159 177.312 177.300 -0.246 0.000 1.148 162 P CA 1.729 64.518 63.100 -0.519 0.000 0.822 162 P CB 0.389 31.948 31.700 -0.236 0.000 0.784 163 Q N -0.433 119.267 119.800 -0.166 0.000 2.788 163 Q HA 0.359 4.699 4.340 0.000 0.000 0.278 163 Q C -2.522 173.433 176.000 -0.075 0.000 1.126 163 Q CA -2.321 53.430 55.803 -0.086 0.000 1.017 163 Q CB -1.018 27.685 28.738 -0.058 0.000 1.219 163 Q HN 0.193 nan 8.270 nan 0.000 0.503 164 P HA 0.050 nan 4.420 nan 0.000 0.255 164 P C 0.699 177.986 177.300 -0.022 0.000 1.132 164 P CA 1.442 64.518 63.100 -0.039 0.000 0.766 164 P CB -0.147 31.543 31.700 -0.016 0.000 0.715 165 L N 2.224 123.443 121.223 -0.007 0.000 3.869 165 L HA 0.154 4.494 4.340 0.000 0.000 0.545 165 L C 0.842 177.707 176.870 -0.009 0.000 0.998 165 L CA 1.123 55.965 54.840 0.004 0.000 0.957 165 L CB -2.134 39.935 42.059 0.017 0.000 0.746 165 L HN 0.989 nan 8.230 nan 0.000 0.820 166 G N 0.799 109.592 108.800 -0.012 0.000 2.634 166 G HA2 0.608 4.568 3.960 0.000 0.000 0.568 166 G HA3 0.608 4.568 3.960 0.000 0.000 0.568 166 G C 0.324 175.215 174.900 -0.016 0.000 1.495 166 G CA 0.544 45.636 45.100 -0.014 0.000 0.903 166 G HN 2.572 nan 8.290 nan 0.000 0.646 167 A N 0.643 123.455 122.820 -0.014 0.000 2.055 167 A HA 0.741 5.062 4.320 0.000 0.000 0.205 167 A C 1.509 179.086 177.584 -0.011 0.000 1.235 167 A CA 1.425 53.454 52.037 -0.014 0.000 0.822 167 A CB 0.490 19.483 19.000 -0.012 0.000 0.903 167 A HN 2.361 nan 8.150 nan 0.000 0.473 168 G N 0.383 109.177 108.800 -0.010 0.000 4.079 168 G HA2 0.453 4.413 3.960 0.000 0.000 0.271 168 G HA3 0.453 4.413 3.960 0.000 0.000 0.271 168 G C -0.510 174.386 174.900 -0.007 0.000 1.144 168 G CA -0.008 45.088 45.100 -0.008 0.000 0.700 168 G HN 0.136 nan 8.290 nan 0.000 0.500 169 S N 1.123 116.818 115.700 -0.008 0.000 2.585 169 S HA 0.253 4.724 4.470 0.000 0.000 0.273 169 S C -1.149 173.448 174.600 -0.005 0.000 1.339 169 S CA -0.574 57.621 58.200 -0.007 0.000 1.028 169 S CB 1.597 64.791 63.200 -0.009 0.000 0.906 169 S HN 0.254 nan 8.310 nan 0.000 0.528 170 P HA 0.098 nan 4.420 nan 0.000 0.234 170 P C -0.275 177.025 177.300 0.001 0.000 1.167 170 P CA 0.410 63.509 63.100 -0.002 0.000 0.763 170 P CB 0.040 31.739 31.700 -0.002 0.000 0.835 171 A N 1.120 123.939 122.820 -0.001 0.000 2.354 171 A HA 0.394 4.714 4.320 0.000 0.000 0.281 171 A C -2.257 175.329 177.584 0.004 0.000 1.174 171 A CA -1.457 50.580 52.037 0.000 0.000 0.828 171 A CB -0.520 18.477 19.000 -0.006 0.000 1.099 171 A HN 0.012 nan 8.150 nan 0.000 0.516 172 P HA 0.213 nan 4.420 nan 0.000 0.261 172 P C -0.936 176.374 177.300 0.017 0.000 1.203 172 P CA 0.342 63.452 63.100 0.017 0.000 0.767 172 P CB 0.258 31.975 31.700 0.028 0.000 0.785 173 L N 6.709 127.940 121.223 0.013 0.000 2.362 173 L HA 0.565 4.906 4.340 0.000 0.000 0.271 173 L C -1.989 174.889 176.870 0.013 0.000 1.002 173 L CA -1.971 52.876 54.840 0.011 0.000 0.818 173 L CB 0.781 42.842 42.059 0.003 0.000 1.298 173 L HN 0.278 nan 8.230 nan 0.000 0.420 174 P HA 0.552 nan 4.420 nan 0.000 0.279 174 P C -0.889 176.428 177.300 0.029 0.000 1.239 174 P CA -0.561 62.548 63.100 0.016 0.000 0.789 174 P CB 0.941 32.648 31.700 0.011 0.000 0.933 175 A N 1.742 124.576 122.820 0.024 0.000 2.425 175 A HA 0.073 4.393 4.320 0.000 0.000 0.242 175 A C 0.923 178.543 177.584 0.059 0.000 1.077 175 A CA -0.049 52.007 52.037 0.031 0.000 0.781 175 A CB 0.043 19.040 19.000 -0.004 0.000 1.020 175 A HN 0.582 nan 8.150 nan 0.000 0.494 176 D N 0.001 120.469 120.400 0.115 0.000 2.347 176 D HA 0.344 4.984 4.640 0.000 0.000 0.213 176 D C 0.461 176.871 176.300 0.183 0.000 0.985 176 D CA 1.632 55.755 54.000 0.206 0.000 0.879 176 D CB 0.291 41.330 40.800 0.398 0.000 0.919 176 D HN 0.749 nan 8.370 nan 0.000 0.526 177 A N -0.201 122.618 122.820 -0.001 0.000 2.608 177 A HA 0.643 4.963 4.320 0.000 0.000 0.292 177 A C -1.676 175.844 177.584 -0.106 0.000 1.066 177 A CA -0.607 51.392 52.037 -0.064 0.000 0.676 177 A CB 1.002 19.831 19.000 -0.284 0.000 1.277 177 A HN 0.039 nan 8.150 nan 0.000 0.413 178 L N 0.528 121.731 121.223 -0.034 0.000 2.388 178 L HA 0.820 5.160 4.340 0.000 0.000 0.264 178 L C -1.184 175.659 176.870 -0.046 0.000 0.998 178 L CA -1.108 53.709 54.840 -0.040 0.000 0.817 178 L CB 2.341 44.406 42.059 0.010 0.000 1.338 178 L HN 0.512 nan 8.230 nan 0.000 0.414 179 V N 1.069 120.944 119.914 -0.065 0.000 2.668 179 V HA 0.517 4.638 4.120 0.000 0.000 0.304 179 V C -0.800 175.244 176.094 -0.084 0.000 1.071 179 V CA -0.419 61.842 62.300 -0.065 0.000 0.894 179 V CB 2.046 33.836 31.823 -0.056 0.000 1.008 179 V HN 0.752 nan 8.190 nan 0.000 0.425 180 S N 3.374 119.022 115.700 -0.087 0.000 2.575 180 S HA 0.877 5.347 4.470 0.000 0.000 0.278 180 S C -0.793 173.744 174.600 -0.106 0.000 1.139 180 S CA 0.113 58.259 58.200 -0.091 0.000 0.954 180 S CB 1.644 64.792 63.200 -0.086 0.000 1.054 180 S HN 1.390 nan 8.310 nan 0.000 0.483 181 A N 3.236 126.007 122.820 -0.081 0.000 2.335 181 A HA 0.762 5.083 4.320 0.000 0.000 0.304 181 A C -0.190 177.443 177.584 0.081 0.000 1.118 181 A CA -0.633 51.341 52.037 -0.104 0.000 0.757 181 A CB -0.293 18.753 19.000 0.077 0.000 1.188 181 A HN 1.428 nan 8.150 nan 0.000 0.460 182 F N 0.400 120.375 119.950 0.042 0.000 3.090 182 F HA -0.310 4.218 4.527 0.000 0.000 0.282 182 F C 1.474 177.320 175.800 0.077 0.000 0.923 182 F CA 0.826 58.867 58.000 0.068 0.000 0.977 182 F CB -1.837 37.224 39.000 0.103 0.000 0.954 182 F HN 0.695 nan 8.300 nan 0.000 0.695 183 C N -0.101 119.280 119.300 0.135 0.000 3.544 183 C HA 0.167 4.627 4.460 0.000 0.000 0.276 183 C C 2.642 177.670 174.990 0.063 0.000 1.526 183 C CA 0.826 59.879 59.018 0.058 0.000 1.636 183 C CB -1.076 26.637 27.740 -0.046 0.000 1.986 183 C HN 0.506 nan 8.230 nan 0.000 0.666 184 L N 1.617 122.829 121.223 -0.019 0.000 2.017 184 L HA -0.280 4.060 4.340 0.000 0.000 0.234 184 L C 2.481 179.458 176.870 0.179 0.000 1.097 184 L CA 2.730 57.508 54.840 -0.103 0.000 0.816 184 L CB -1.485 40.286 42.059 -0.479 0.000 0.914 184 L HN 0.522 nan 8.230 nan 0.000 0.444 185 E N 0.633 121.114 120.200 0.468 0.000 2.273 185 E HA -0.183 4.167 4.350 0.000 0.000 0.198 185 E C 1.688 178.515 176.600 0.377 0.000 1.002 185 E CA 1.323 58.029 56.400 0.510 0.000 0.828 185 E CB -0.510 29.463 29.700 0.454 0.000 0.747 185 E HN 0.548 nan 8.360 nan 0.000 0.491 186 A N 0.496 123.532 122.820 0.360 0.000 2.275 186 A HA 0.240 4.560 4.320 0.000 0.000 0.212 186 A C 1.772 179.611 177.584 0.426 0.000 1.201 186 A CA 0.503 52.810 52.037 0.450 0.000 0.843 186 A CB 0.080 19.437 19.000 0.595 0.000 0.873 186 A HN 0.277 nan 8.150 nan 0.000 0.492 187 V N -4.581 115.493 119.914 0.267 0.000 3.432 187 V HA 0.342 4.462 4.120 0.000 0.000 0.298 187 V C 0.253 176.524 176.094 0.294 0.000 1.464 187 V CA 0.183 62.615 62.300 0.220 0.000 1.046 187 V CB 0.007 31.789 31.823 -0.068 0.000 0.887 187 V HN 0.127 nan 8.190 nan 0.000 0.441 188 S N 3.080 118.942 115.700 0.270 0.000 2.509 188 S HA 0.583 5.054 4.470 0.000 0.000 0.297 188 S C -1.761 172.966 174.600 0.211 0.000 1.118 188 S CA -0.683 57.681 58.200 0.273 0.000 1.074 188 S CB 2.047 65.423 63.200 0.294 0.000 1.038 188 S HN 0.383 nan 8.310 nan 0.000 0.498 189 P HA 0.117 nan 4.420 nan 0.000 0.234 189 P C -0.401 176.960 177.300 0.103 0.000 1.175 189 P CA 0.671 63.837 63.100 0.110 0.000 0.801 189 P CB 0.013 31.751 31.700 0.065 0.000 0.891 190 D N -1.922 118.546 120.400 0.113 0.000 2.664 190 D HA 0.062 4.702 4.640 0.000 0.000 0.292 190 D C 0.562 176.930 176.300 0.114 0.000 1.214 190 D CA -0.875 53.178 54.000 0.089 0.000 0.932 190 D CB 0.098 40.933 40.800 0.059 0.000 1.420 190 D HN -0.301 nan 8.370 nan 0.000 0.471 191 L N 0.270 121.526 121.223 0.056 0.000 2.353 191 L HA 0.172 4.513 4.340 0.000 0.000 0.220 191 L C 1.895 178.835 176.870 0.118 0.000 1.133 191 L CA 2.087 56.949 54.840 0.036 0.000 0.798 191 L CB -1.090 40.942 42.059 -0.045 0.000 0.922 191 L HN 0.629 nan 8.230 nan 0.000 0.445 192 A N -1.025 121.852 122.820 0.095 0.000 1.832 192 A HA -0.146 4.174 4.320 0.000 0.000 0.214 192 A C 2.371 180.015 177.584 0.101 0.000 1.204 192 A CA 1.666 53.753 52.037 0.083 0.000 0.606 192 A CB -1.144 17.888 19.000 0.053 0.000 0.849 192 A HN 0.540 nan 8.150 nan 0.000 0.445 193 S N -0.542 115.222 115.700 0.105 0.000 2.407 193 S HA -0.261 4.209 4.470 0.000 0.000 0.235 193 S C 1.755 176.418 174.600 0.105 0.000 1.036 193 S CA 1.667 59.931 58.200 0.105 0.000 1.013 193 S CB -0.883 62.395 63.200 0.130 0.000 0.820 193 S HN 0.507 nan 8.310 nan 0.000 0.476 194 F N 2.389 122.350 119.950 0.019 0.000 2.069 194 F HA -0.161 4.366 4.527 0.001 0.000 0.298 194 F C 2.903 178.676 175.800 -0.044 0.000 1.113 194 F CA 1.985 59.985 58.000 -0.001 0.000 1.214 194 F CB -0.368 38.637 39.000 0.007 0.000 0.978 194 F HN 0.107 nan 8.300 nan 0.000 0.474 195 Q N 0.494 120.420 119.800 0.211 0.000 2.020 195 Q HA -0.209 4.132 4.340 0.000 0.000 0.202 195 Q C 2.452 178.398 176.000 -0.091 0.000 0.982 195 Q CA 1.841 57.696 55.803 0.087 0.000 0.838 195 Q CB -0.503 28.291 28.738 0.092 0.000 0.899 195 Q HN 0.463 nan 8.270 nan 0.000 0.423 196 R N -0.161 120.263 120.500 -0.127 0.000 2.103 196 R HA -0.158 4.183 4.340 0.000 0.000 0.242 196 R C 2.221 178.062 176.300 -0.765 0.000 1.142 196 R CA 1.340 57.241 56.100 -0.331 0.000 0.960 196 R CB -0.375 29.802 30.300 -0.204 0.000 0.858 196 R HN 0.234 nan 8.270 nan 0.000 0.439 197 A N 0.934 123.447 122.820 -0.512 0.000 1.933 197 A HA -0.153 4.167 4.320 0.000 0.000 0.218 197 A C 2.046 179.409 177.584 -0.368 0.000 1.175 197 A CA 1.029 52.778 52.037 -0.481 0.000 0.628 197 A CB -0.382 18.385 19.000 -0.387 0.000 0.814 197 A HN 0.239 nan 8.150 nan 0.000 0.444 198 L N 0.243 121.260 121.223 -0.343 0.000 2.027 198 L HA -0.128 4.212 4.340 0.000 0.000 0.206 198 L C 1.732 178.568 176.870 -0.056 0.000 1.074 198 L CA 2.381 57.103 54.840 -0.197 0.000 0.745 198 L CB -0.714 41.260 42.059 -0.142 0.000 0.898 198 L HN 0.376 nan 8.230 nan 0.000 0.433 199 D N -1.002 119.350 120.400 -0.080 0.000 2.106 199 D HA -0.254 4.386 4.640 0.000 0.000 0.191 199 D C 1.901 178.247 176.300 0.076 0.000 0.997 199 D CA 2.076 56.076 54.000 -0.001 0.000 0.834 199 D CB -0.510 40.287 40.800 -0.006 0.000 0.956 199 D HN 0.593 nan 8.370 nan 0.000 0.448 200 H N 1.013 120.068 119.070 -0.024 0.000 2.257 200 H HA -0.155 4.402 4.556 0.000 0.000 0.292 200 H C 2.578 177.887 175.328 -0.031 0.000 1.075 200 H CA 1.473 57.503 56.048 -0.030 0.000 1.212 200 H CB -0.367 29.367 29.762 -0.046 0.000 1.354 200 H HN 0.240 nan 8.280 nan 0.000 0.497 201 I N -0.590 120.036 120.570 0.094 0.000 2.335 201 I HA -0.185 3.985 4.170 0.000 0.000 0.251 201 I C 1.933 178.082 176.117 0.054 0.000 1.129 201 I CA 1.699 63.021 61.300 0.038 0.000 1.402 201 I CB -0.581 37.413 38.000 -0.010 0.000 1.069 201 I HN 0.094 nan 8.210 nan 0.000 0.424 202 T N 1.124 115.725 114.554 0.079 0.000 2.897 202 T HA -0.156 4.194 4.350 0.000 0.000 0.271 202 T C 1.929 176.636 174.700 0.012 0.000 1.084 202 T CA 2.080 64.229 62.100 0.083 0.000 1.123 202 T CB -0.705 68.197 68.868 0.058 0.000 0.865 202 T HN 0.752 nan 8.240 nan 0.000 0.496 203 T N 0.676 115.241 114.554 0.019 0.000 2.962 203 T HA 0.065 4.415 4.350 0.000 0.000 0.270 203 T C 1.783 176.482 174.700 -0.003 0.000 1.088 203 T CA 0.629 62.730 62.100 0.000 0.000 1.127 203 T CB -0.560 68.313 68.868 0.008 0.000 0.883 203 T HN 0.347 nan 8.240 nan 0.000 0.493 204 L N -0.228 121.000 121.223 0.007 0.000 2.492 204 L HA 0.386 4.727 4.340 0.000 0.000 0.223 204 L C 0.744 177.619 176.870 0.009 0.000 1.132 204 L CA -0.145 54.698 54.840 0.004 0.000 0.850 204 L CB -0.241 41.820 42.059 0.003 0.000 0.966 204 L HN 0.251 nan 8.230 nan 0.000 0.454 205 L N 1.284 122.515 121.223 0.013 0.000 2.276 205 L HA 0.281 4.621 4.340 0.000 0.000 0.286 205 L C 0.721 177.586 176.870 -0.008 0.000 1.061 205 L CA -0.275 54.576 54.840 0.019 0.000 0.807 205 L CB 0.649 42.742 42.059 0.057 0.000 1.177 205 L HN 0.132 nan 8.230 nan 0.000 0.429 206 R N 5.880 126.382 120.500 0.004 0.000 2.811 206 R HA 0.060 4.401 4.340 0.000 0.000 0.265 206 R C -1.740 174.538 176.300 -0.037 0.000 1.026 206 R CA -0.473 55.623 56.100 -0.008 0.000 1.142 206 R CB 0.015 30.324 30.300 0.015 0.000 1.027 206 R HN 0.537 nan 8.270 nan 0.000 0.465 207 P HA -0.029 nan 4.420 nan 0.000 0.234 207 P C 0.222 177.478 177.300 -0.074 0.000 1.162 207 P CA 1.650 64.710 63.100 -0.066 0.000 0.759 207 P CB 0.121 31.792 31.700 -0.049 0.000 0.813 208 G N -2.448 106.308 108.800 -0.072 0.000 3.738 208 G HA2 0.219 4.179 3.960 0.000 0.000 0.241 208 G HA3 0.219 4.179 3.960 0.000 0.000 0.241 208 G C 0.630 175.410 174.900 -0.200 0.000 1.068 208 G CA 0.084 45.120 45.100 -0.105 0.000 0.899 208 G HN 0.344 nan 8.290 nan 0.000 0.519 209 G N 0.047 108.777 108.800 -0.117 0.000 2.614 209 G HA2 0.411 4.371 3.960 0.000 0.000 0.239 209 G HA3 0.411 4.371 3.960 0.000 0.000 0.239 209 G C -0.549 174.276 174.900 -0.124 0.000 1.240 209 G CA -0.163 44.887 45.100 -0.083 0.000 0.842 209 G HN 0.255 nan 8.290 nan 0.000 0.584 210 H N -0.485 118.717 119.070 0.219 0.000 2.533 210 H HA 0.482 5.038 4.556 0.000 0.000 0.343 210 H C -0.683 174.749 175.328 0.174 0.000 1.160 210 H CA -0.509 55.698 56.048 0.264 0.000 1.218 210 H CB 2.133 32.092 29.762 0.328 0.000 1.566 210 H HN 0.334 nan 8.280 nan 0.000 0.522 211 L N 2.946 124.347 121.223 0.297 0.000 2.376 211 L HA 0.329 4.669 4.340 0.000 0.000 0.275 211 L C -1.467 175.398 176.870 -0.008 0.000 0.987 211 L CA -0.392 54.497 54.840 0.081 0.000 0.828 211 L CB 1.081 43.106 42.059 -0.057 0.000 1.249 211 L HN 0.447 nan 8.230 nan 0.000 0.409 212 L N 6.519 127.699 121.223 -0.072 0.000 2.283 212 L HA 0.419 4.759 4.340 0.000 0.000 0.281 212 L C -0.708 176.076 176.870 -0.143 0.000 1.033 212 L CA -0.345 54.401 54.840 -0.157 0.000 0.848 212 L CB 1.269 43.254 42.059 -0.124 0.000 1.226 212 L HN 0.525 nan 8.230 nan 0.000 0.429 213 L N 5.038 126.141 121.223 -0.200 0.000 2.296 213 L HA 0.596 4.936 4.340 0.000 0.000 0.286 213 L C -0.553 176.248 176.870 -0.116 0.000 1.023 213 L CA -0.419 54.362 54.840 -0.098 0.000 0.812 213 L CB 1.993 44.046 42.059 -0.009 0.000 1.223 213 L HN 0.544 nan 8.230 nan 0.000 0.421 214 I N 3.181 123.591 120.570 -0.267 0.000 2.646 214 I HA 0.728 4.898 4.170 0.000 0.000 0.299 214 I C 0.203 175.634 176.117 -1.143 0.000 1.036 214 I CA -0.497 60.410 61.300 -0.656 0.000 1.074 214 I CB 2.270 40.005 38.000 -0.441 0.000 1.258 214 I HN 0.674 nan 8.210 nan 0.000 0.430 215 G N 2.671 110.327 108.800 -1.906 0.000 2.550 215 G HA2 0.660 4.620 3.960 0.000 0.000 0.293 215 G HA3 0.660 4.620 3.960 0.000 0.000 0.293 215 G C -1.877 172.716 174.900 -0.512 0.000 1.402 215 G CA -0.535 43.873 45.100 -1.153 0.000 0.784 215 G HN 0.738 nan 8.290 nan 0.000 0.482 216 A N -0.470 122.456 122.820 0.177 0.000 2.331 216 A HA 0.698 5.019 4.320 0.000 0.000 0.283 216 A C -0.789 176.980 177.584 0.308 0.000 1.142 216 A CA -0.295 51.911 52.037 0.282 0.000 0.812 216 A CB 0.991 20.157 19.000 0.275 0.000 1.074 216 A HN 0.710 nan 8.150 nan 0.000 0.497 217 L N 2.194 123.556 121.223 0.233 0.000 2.272 217 L HA 0.389 4.729 4.340 0.000 0.000 0.289 217 L C 0.340 177.259 176.870 0.082 0.000 1.032 217 L CA 0.505 55.459 54.840 0.190 0.000 0.810 217 L CB 0.527 42.692 42.059 0.178 0.000 1.205 217 L HN 0.855 nan 8.230 nan 0.000 0.422 218 E N 1.283 121.515 120.200 0.053 0.000 2.360 218 E HA -0.260 4.090 4.350 0.000 0.000 0.238 218 E C -0.031 176.578 176.600 0.015 0.000 1.186 218 E CA 0.837 57.249 56.400 0.020 0.000 0.719 218 E CB -1.095 28.607 29.700 0.002 0.000 1.236 218 E HN 0.816 nan 8.360 nan 0.000 0.386 219 E N -0.940 119.280 120.200 0.034 0.000 2.212 219 E HA 0.577 4.928 4.350 0.000 0.000 0.270 219 E C 0.586 177.208 176.600 0.036 0.000 0.956 219 E CA -0.109 56.284 56.400 -0.012 0.000 0.825 219 E CB 1.489 31.182 29.700 -0.012 0.000 1.167 219 E HN 0.006 nan 8.360 nan 0.000 0.400 220 S N 2.093 117.795 115.700 0.004 0.000 2.787 220 S HA 0.254 4.724 4.470 0.000 0.000 0.255 220 S C -0.354 174.412 174.600 0.276 0.000 1.051 220 S CA -0.686 57.602 58.200 0.147 0.000 1.124 220 S CB -0.164 63.158 63.200 0.202 0.000 1.104 220 S HN 0.737 nan 8.310 nan 0.000 0.623 221 W N -0.010 121.367 121.300 0.128 0.000 3.173 221 W HA 0.576 5.237 4.660 0.000 0.000 0.313 221 W C -2.539 174.086 176.519 0.177 0.000 1.228 221 W CA -1.458 55.935 57.345 0.080 0.000 1.185 221 W CB 0.039 29.506 29.460 0.012 0.000 1.390 221 W HN 0.214 nan 8.180 nan 0.000 0.568 222 Y N 0.305 120.822 120.300 0.361 0.000 2.474 222 Y HA 0.649 5.200 4.550 0.000 0.000 0.326 222 Y C -1.380 174.719 175.900 0.331 0.000 1.160 222 Y CA -1.684 56.532 58.100 0.193 0.000 1.056 222 Y CB 0.357 38.833 38.460 0.026 0.000 1.330 222 Y HN 0.450 nan 8.280 nan 0.000 0.447 223 L N 3.514 124.993 121.223 0.426 0.000 2.466 223 L HA 0.782 5.123 4.340 0.000 0.000 0.257 223 L C 0.327 177.338 176.870 0.236 0.000 1.189 223 L CA -0.578 54.404 54.840 0.235 0.000 0.813 223 L CB 1.222 43.411 42.059 0.217 0.000 1.118 223 L HN 1.002 nan 8.230 nan 0.000 0.471 224 A N 1.218 124.086 122.820 0.080 0.000 3.208 224 A HA 0.538 4.858 4.320 0.000 0.000 0.252 224 A C 0.105 177.619 177.584 -0.116 0.000 1.225 224 A CA 0.115 52.139 52.037 -0.021 0.000 0.980 224 A CB -0.182 18.739 19.000 -0.131 0.000 1.414 224 A HN 1.107 nan 8.150 nan 0.000 0.721 225 G N 0.386 109.154 108.800 -0.053 0.000 2.512 225 G HA2 0.143 4.104 3.960 0.000 0.000 0.254 225 G HA3 0.143 4.104 3.960 0.000 0.000 0.254 225 G C 0.947 175.830 174.900 -0.028 0.000 1.199 225 G CA 1.167 46.240 45.100 -0.044 0.000 0.941 225 G HN 1.857 nan 8.290 nan 0.000 0.569 226 E N -0.261 119.926 120.200 -0.022 0.000 2.265 226 E HA 0.443 4.793 4.350 0.000 0.000 0.196 226 E C 1.861 178.449 176.600 -0.021 0.000 0.996 226 E CA 2.144 58.536 56.400 -0.015 0.000 0.832 226 E CB -0.451 29.248 29.700 -0.002 0.000 0.756 226 E HN 2.284 nan 8.360 nan 0.000 0.491 227 A N 0.189 122.995 122.820 -0.023 0.000 2.351 227 A HA 0.620 4.941 4.320 0.000 0.000 0.257 227 A C 0.464 178.006 177.584 -0.070 0.000 1.087 227 A CA -0.304 51.712 52.037 -0.035 0.000 0.798 227 A CB 0.706 19.707 19.000 0.001 0.000 1.033 227 A HN 0.228 nan 8.150 nan 0.000 0.488 228 R N 2.631 123.067 120.500 -0.106 0.000 2.507 228 R HA 0.323 4.664 4.340 0.000 0.000 0.298 228 R C -1.707 174.477 176.300 -0.194 0.000 1.087 228 R CA -0.543 55.484 56.100 -0.122 0.000 0.917 228 R CB 0.705 30.943 30.300 -0.102 0.000 1.173 228 R HN 0.618 nan 8.270 nan 0.000 0.472 229 L N 2.996 124.006 121.223 -0.355 0.000 2.326 229 L HA 0.395 4.735 4.340 0.000 0.000 0.278 229 L C 0.788 177.561 176.870 -0.162 0.000 1.092 229 L CA -0.154 54.425 54.840 -0.436 0.000 0.810 229 L CB 1.205 42.734 42.059 -0.883 0.000 1.153 229 L HN 0.435 nan 8.230 nan 0.000 0.439 230 T N 3.240 117.766 114.554 -0.045 0.000 2.806 230 T HA 0.545 4.895 4.350 0.000 0.000 0.290 230 T C 0.061 174.851 174.700 0.150 0.000 0.966 230 T CA -0.305 61.844 62.100 0.082 0.000 1.060 230 T CB 1.331 70.240 68.868 0.068 0.000 0.927 230 T HN 0.511 nan 8.240 nan 0.000 0.485 231 V N 1.750 121.786 119.914 0.203 0.000 3.074 231 V HA 0.806 4.926 4.120 0.000 0.000 0.314 231 V C -0.639 175.570 176.094 0.192 0.000 1.117 231 V CA -0.968 61.478 62.300 0.244 0.000 1.014 231 V CB 1.992 34.009 31.823 0.323 0.000 1.057 231 V HN 0.504 nan 8.190 nan 0.000 0.438 232 V N 3.524 123.553 119.914 0.192 0.000 2.334 232 V HA 0.386 4.506 4.120 0.000 0.000 0.267 232 V C -2.121 174.019 176.094 0.077 0.000 1.040 232 V CA -1.500 60.874 62.300 0.125 0.000 0.866 232 V CB 0.745 32.640 31.823 0.121 0.000 1.019 232 V HN 0.906 nan 8.190 nan 0.000 0.468 233 P HA 0.161 nan 4.420 nan 0.000 0.266 233 P C -0.454 176.827 177.300 -0.032 0.000 1.215 233 P CA 0.416 63.532 63.100 0.028 0.000 0.763 233 P CB 1.307 33.024 31.700 0.029 0.000 0.806 234 V N 1.057 120.940 119.914 -0.053 0.000 3.074 234 V HA 0.862 4.983 4.120 0.000 0.000 0.314 234 V C -0.123 175.902 176.094 -0.114 0.000 1.117 234 V CA -0.977 61.230 62.300 -0.155 0.000 1.014 234 V CB 1.840 33.467 31.823 -0.328 0.000 1.057 234 V HN 0.650 nan 8.190 nan 0.000 0.438 235 S N 0.082 115.687 115.700 -0.158 0.000 2.689 235 S HA 0.484 4.955 4.470 0.000 0.000 0.306 235 S C 0.767 175.265 174.600 -0.170 0.000 1.104 235 S CA 0.159 58.291 58.200 -0.115 0.000 0.973 235 S CB 1.712 64.860 63.200 -0.086 0.000 1.121 235 S HN 1.073 nan 8.310 nan 0.000 0.523 236 E N 0.325 120.459 120.200 -0.110 0.000 2.085 236 E HA -0.219 4.132 4.350 0.000 0.000 0.194 236 E C 1.170 177.688 176.600 -0.138 0.000 0.994 236 E CA 1.494 57.821 56.400 -0.122 0.000 0.801 236 E CB -0.147 29.537 29.700 -0.026 0.000 0.743 236 E HN 0.695 nan 8.360 nan 0.000 0.453 237 E N 0.579 120.718 120.200 -0.103 0.000 2.208 237 E HA -0.119 4.231 4.350 0.000 0.000 0.193 237 E C 1.743 178.274 176.600 -0.115 0.000 0.988 237 E CA 0.946 57.293 56.400 -0.089 0.000 0.828 237 E CB 0.055 29.718 29.700 -0.062 0.000 0.763 237 E HN 0.394 nan 8.360 nan 0.000 0.478 238 E N -0.244 119.863 120.200 -0.154 0.000 2.028 238 E HA -0.102 4.248 4.350 0.000 0.000 0.190 238 E C 2.116 178.581 176.600 -0.224 0.000 0.984 238 E CA 1.107 57.398 56.400 -0.181 0.000 0.800 238 E CB -0.081 29.485 29.700 -0.223 0.000 0.758 238 E HN 0.042 nan 8.360 nan 0.000 0.448 239 V N 1.843 121.562 119.914 -0.325 0.000 2.324 239 V HA -0.326 3.795 4.120 0.000 0.000 0.250 239 V C 2.529 178.495 176.094 -0.213 0.000 1.060 239 V CA 2.268 64.343 62.300 -0.374 0.000 1.042 239 V CB -0.598 30.800 31.823 -0.708 0.000 0.650 239 V HN 0.248 nan 8.190 nan 0.000 0.450 240 R N 0.397 120.792 120.500 -0.175 0.000 2.075 240 R HA -0.206 4.134 4.340 0.000 0.000 0.230 240 R C 2.450 178.712 176.300 -0.064 0.000 1.140 240 R CA 2.421 58.458 56.100 -0.105 0.000 0.928 240 R CB -0.700 29.552 30.300 -0.080 0.000 0.834 240 R HN 0.536 nan 8.270 nan 0.000 0.429 241 E N 0.452 120.615 120.200 -0.061 0.000 2.136 241 E HA -0.260 4.090 4.350 0.000 0.000 0.202 241 E C 1.898 178.495 176.600 -0.006 0.000 1.019 241 E CA 1.899 58.280 56.400 -0.033 0.000 0.819 241 E CB -1.016 28.659 29.700 -0.041 0.000 0.739 241 E HN 0.722 nan 8.360 nan 0.000 0.458 242 A N 0.166 122.983 122.820 -0.005 0.000 1.877 242 A HA 0.064 4.384 4.320 0.000 0.000 0.216 242 A C 2.564 180.203 177.584 0.091 0.000 1.186 242 A CA 1.494 53.569 52.037 0.065 0.000 0.620 242 A CB -0.375 18.709 19.000 0.139 0.000 0.822 242 A HN 0.489 nan 8.150 nan 0.000 0.443 243 L N -0.422 120.832 121.223 0.052 0.000 2.042 243 L HA -0.199 4.142 4.340 0.000 0.000 0.210 243 L C 2.577 179.560 176.870 0.187 0.000 1.076 243 L CA 1.342 56.229 54.840 0.077 0.000 0.749 243 L CB -0.616 41.402 42.059 -0.068 0.000 0.893 243 L HN 0.282 nan 8.230 nan 0.000 0.432 244 V N 0.062 120.028 119.914 0.087 0.000 2.237 244 V HA -0.306 3.815 4.120 0.000 0.000 0.245 244 V C 3.068 179.198 176.094 0.060 0.000 1.046 244 V CA 2.448 64.788 62.300 0.068 0.000 1.007 244 V CB -1.210 30.626 31.823 0.022 0.000 0.638 244 V HN 0.536 nan 8.190 nan 0.000 0.445 245 R N -0.723 119.806 120.500 0.048 0.000 2.397 245 R HA -0.092 4.248 4.340 0.000 0.000 0.213 245 R C 2.108 178.435 176.300 0.045 0.000 1.102 245 R CA 1.603 57.725 56.100 0.036 0.000 1.040 245 R CB -1.290 29.029 30.300 0.032 0.000 0.844 245 R HN 0.481 nan 8.270 nan 0.000 0.478 246 S N -2.054 113.696 115.700 0.084 0.000 2.539 246 S HA 0.394 4.864 4.470 0.000 0.000 0.221 246 S C 1.337 175.913 174.600 -0.040 0.000 0.987 246 S CA 0.754 58.999 58.200 0.075 0.000 0.929 246 S CB 0.360 63.681 63.200 0.202 0.000 0.832 246 S HN 1.284 nan 8.310 nan 0.000 0.492 247 G N 0.376 109.152 108.800 -0.040 0.000 2.148 247 G HA2 -0.198 3.762 3.960 0.000 0.000 0.203 247 G HA3 -0.198 3.762 3.960 0.000 0.000 0.203 247 G C -0.205 174.570 174.900 -0.209 0.000 0.993 247 G CA -0.288 44.724 45.100 -0.147 0.000 0.661 247 G HN 0.466 nan 8.290 nan 0.000 0.518 248 Y N 0.095 120.375 120.300 -0.032 0.000 2.432 248 Y HA 0.655 5.205 4.550 0.000 0.000 0.322 248 Y C 0.813 176.680 175.900 -0.056 0.000 1.246 248 Y CA -0.598 57.477 58.100 -0.042 0.000 1.268 248 Y CB 1.149 39.587 38.460 -0.036 0.000 1.276 248 Y HN -0.024 nan 8.280 nan 0.000 0.499 249 K N 2.660 123.135 120.400 0.124 0.000 2.449 249 K HA 0.395 4.715 4.320 0.000 0.000 0.257 249 K C -1.290 175.282 176.600 -0.045 0.000 0.989 249 K CA -0.629 55.663 56.287 0.008 0.000 0.916 249 K CB 0.639 33.118 32.500 -0.035 0.000 1.136 249 K HN 0.640 nan 8.250 nan 0.000 0.439 250 V N 3.335 123.214 119.914 -0.058 0.000 2.529 250 V HA 0.173 4.293 4.120 0.000 0.000 0.292 250 V C 0.887 176.864 176.094 -0.195 0.000 1.028 250 V CA -0.199 62.030 62.300 -0.117 0.000 1.074 250 V CB 0.982 32.757 31.823 -0.081 0.000 0.958 250 V HN 0.760 nan 8.190 nan 0.000 0.481 251 R N 2.753 123.049 120.500 -0.339 0.000 2.103 251 R HA 0.291 4.631 4.340 0.000 0.000 0.212 251 R C 0.006 176.183 176.300 -0.206 0.000 1.107 251 R CA 0.854 56.661 56.100 -0.489 0.000 1.025 251 R CB 0.062 29.564 30.300 -1.331 0.000 0.929 251 R HN 0.959 nan 8.270 nan 0.000 0.456 252 D N -0.433 119.938 120.400 -0.049 0.000 2.934 252 D HA 0.341 4.981 4.640 0.000 0.000 0.230 252 D C -1.870 174.487 176.300 0.095 0.000 1.204 252 D CA -0.523 53.552 54.000 0.125 0.000 0.873 252 D CB 1.508 42.525 40.800 0.362 0.000 1.645 252 D HN -0.185 nan 8.370 nan 0.000 0.502 253 L N 3.567 124.866 121.223 0.128 0.000 2.518 253 L HA 0.534 4.875 4.340 0.000 0.000 0.262 253 L C -1.388 175.626 176.870 0.239 0.000 0.982 253 L CA -0.190 54.732 54.840 0.137 0.000 0.873 253 L CB 1.012 43.103 42.059 0.053 0.000 1.198 253 L HN 0.439 nan 8.230 nan 0.000 0.427 254 R N 1.668 122.409 120.500 0.400 0.000 2.732 254 R HA 0.830 5.170 4.340 0.000 0.000 0.278 254 R C -0.644 176.028 176.300 0.619 0.000 0.976 254 R CA -0.732 55.666 56.100 0.497 0.000 0.963 254 R CB 2.157 32.799 30.300 0.569 0.000 1.150 254 R HN 0.568 nan 8.270 nan 0.000 0.478 255 T N 0.791 115.622 114.554 0.463 0.000 2.879 255 T HA 0.287 4.637 4.350 0.000 0.000 0.290 255 T C -1.512 173.164 174.700 -0.040 0.000 0.993 255 T CA -0.598 61.650 62.100 0.246 0.000 0.975 255 T CB 0.727 69.686 68.868 0.151 0.000 0.981 255 T HN 0.487 nan 8.240 nan 0.000 0.439 256 Y N 5.167 125.055 120.300 -0.687 0.000 2.323 256 Y HA 0.672 5.223 4.550 0.001 0.000 0.331 256 Y C -0.472 175.136 175.900 -0.485 0.000 1.092 256 Y CA -1.277 56.219 58.100 -1.006 0.000 1.150 256 Y CB 0.810 38.119 38.460 -1.917 0.000 1.200 256 Y HN 0.659 nan 8.280 nan 0.000 0.472 257 I N 7.346 127.377 120.570 -0.898 0.000 2.321 257 I HA 0.149 4.319 4.170 0.000 0.000 0.291 257 I C -0.405 175.305 176.117 -0.678 0.000 0.998 257 I CA -0.811 60.150 61.300 -0.564 0.000 1.227 257 I CB 1.035 38.811 38.000 -0.374 0.000 1.368 257 I HN 0.541 nan 8.210 nan 0.000 0.466 258 M N 7.811 127.210 119.600 -0.334 0.000 2.408 258 M HA 0.102 4.583 4.480 0.000 0.000 0.363 258 M C -2.186 173.965 176.300 -0.248 0.000 1.636 258 M CA -1.149 54.026 55.300 -0.209 0.000 1.029 258 M CB -0.792 31.735 32.600 -0.122 0.000 2.068 258 M HN 0.183 nan 8.290 nan 0.000 0.466 259 P HA 0.198 nan 4.420 nan 0.000 0.275 259 P C 0.222 177.387 177.300 -0.225 0.000 1.266 259 P CA -0.176 62.785 63.100 -0.233 0.000 0.793 259 P CB 0.506 32.062 31.700 -0.240 0.000 1.074 260 A N 1.095 123.848 122.820 -0.112 0.000 1.845 260 A HA -0.221 4.100 4.320 0.000 0.000 0.215 260 A C 1.961 179.491 177.584 -0.089 0.000 1.195 260 A CA 1.806 53.802 52.037 -0.068 0.000 0.616 260 A CB -2.117 16.884 19.000 0.002 0.000 0.832 260 A HN 0.805 nan 8.150 nan 0.000 0.443 261 H N -0.327 118.723 119.070 -0.034 0.000 2.518 261 H HA -0.035 4.521 4.556 0.000 0.000 0.294 261 H C 1.252 176.557 175.328 -0.038 0.000 1.083 261 H CA 1.466 57.495 56.048 -0.032 0.000 1.264 261 H CB -0.542 29.203 29.762 -0.028 0.000 1.370 261 H HN 0.447 nan 8.280 nan 0.000 0.560 262 L N 0.589 121.496 121.223 -0.526 0.000 2.667 262 L HA 0.155 4.496 4.340 0.000 0.000 0.232 262 L C 0.288 177.032 176.870 -0.209 0.000 1.138 262 L CA 0.068 54.700 54.840 -0.347 0.000 0.921 262 L CB 0.266 42.089 42.059 -0.394 0.000 1.180 262 L HN 0.129 nan 8.230 nan 0.000 0.487 263 Q N 1.493 121.194 119.800 -0.165 0.000 2.509 263 Q HA 0.186 4.527 4.340 0.000 0.000 0.230 263 Q C 0.333 176.289 176.000 -0.074 0.000 1.089 263 Q CA -0.227 55.505 55.803 -0.117 0.000 0.901 263 Q CB 1.030 29.710 28.738 -0.096 0.000 1.208 263 Q HN 0.252 nan 8.270 nan 0.000 0.529 264 T N -2.542 111.967 114.554 -0.075 0.000 2.902 264 T HA 0.464 4.815 4.350 0.000 0.000 0.287 264 T C 0.983 175.680 174.700 -0.004 0.000 1.048 264 T CA -0.441 61.638 62.100 -0.035 0.000 0.941 264 T CB 1.068 69.908 68.868 -0.046 0.000 1.432 264 T HN 0.426 nan 8.240 nan 0.000 0.586 265 G N 0.121 108.947 108.800 0.044 0.000 3.678 265 G HA2 0.372 4.332 3.960 0.000 0.000 0.287 265 G HA3 0.372 4.332 3.960 0.000 0.000 0.287 265 G C 0.859 175.884 174.900 0.208 0.000 1.280 265 G CA 0.133 45.317 45.100 0.140 0.000 1.118 265 G HN 0.937 nan 8.290 nan 0.000 0.563 266 V N -2.246 117.718 119.914 0.083 0.000 3.650 266 V HA 0.360 4.480 4.120 0.000 0.000 0.271 266 V C 0.145 176.251 176.094 0.021 0.000 1.281 266 V CA 0.607 62.972 62.300 0.109 0.000 1.120 266 V CB -0.390 31.430 31.823 -0.004 0.000 0.856 266 V HN 0.338 nan 8.190 nan 0.000 0.443 267 D N -0.715 119.468 120.400 -0.362 0.000 2.809 267 D HA 0.268 4.909 4.640 0.000 0.000 0.336 267 D C -0.950 174.720 176.300 -1.051 0.000 1.367 267 D CA 0.238 53.630 54.000 -1.012 0.000 0.815 267 D CB 0.102 40.641 40.800 -0.434 0.000 1.381 267 D HN 0.122 nan 8.370 nan 0.000 0.471 268 D N -0.542 119.238 120.400 -1.034 0.000 2.650 268 D HA 0.197 4.837 4.640 0.000 0.000 0.265 268 D C -0.193 175.932 176.300 -0.293 0.000 1.339 268 D CA -0.336 53.345 54.000 -0.531 0.000 0.816 268 D CB -0.219 40.322 40.800 -0.432 0.000 1.091 268 D HN 0.302 nan 8.370 nan 0.000 0.483 269 V N 1.112 120.869 119.914 -0.262 0.000 2.814 269 V HA -0.031 4.089 4.120 0.000 0.000 0.307 269 V C 1.402 177.435 176.094 -0.103 0.000 1.089 269 V CA 0.305 62.523 62.300 -0.136 0.000 1.212 269 V CB 0.890 32.645 31.823 -0.112 0.000 0.912 269 V HN 0.134 nan 8.190 nan 0.000 0.497 270 K N 2.140 122.504 120.400 -0.061 0.000 2.350 270 K HA 0.349 4.670 4.320 0.000 0.000 0.196 270 K C 0.605 177.161 176.600 -0.073 0.000 1.084 270 K CA 0.987 57.235 56.287 -0.065 0.000 0.967 270 K CB 0.914 33.387 32.500 -0.045 0.000 0.950 270 K HN 0.885 nan 8.250 nan 0.000 0.512 271 G N -0.106 108.673 108.800 -0.035 0.000 2.550 271 G HA2 0.482 4.443 3.960 0.000 0.000 0.293 271 G HA3 0.482 4.443 3.960 0.000 0.000 0.293 271 G C -1.709 173.213 174.900 0.038 0.000 1.402 271 G CA -0.517 44.557 45.100 -0.042 0.000 0.784 271 G HN -0.160 nan 8.290 nan 0.000 0.482 272 V N 0.293 120.218 119.914 0.019 0.000 2.760 272 V HA 0.701 4.821 4.120 0.000 0.000 0.309 272 V C -0.815 175.338 176.094 0.099 0.000 1.077 272 V CA -0.746 61.585 62.300 0.052 0.000 0.910 272 V CB 1.472 33.334 31.823 0.065 0.000 1.008 272 V HN 0.953 nan 8.190 nan 0.000 0.424 273 F N 3.014 123.063 119.950 0.165 0.000 2.470 273 F HA 0.905 5.432 4.527 0.000 0.000 0.329 273 F C -1.214 174.819 175.800 0.388 0.000 1.072 273 F CA -1.591 56.571 58.000 0.269 0.000 0.989 273 F CB 1.498 40.572 39.000 0.124 0.000 1.193 273 F HN 0.410 nan 8.300 nan 0.000 0.481 274 F N 2.623 122.875 119.950 0.502 0.000 2.536 274 F HA 0.814 5.341 4.527 0.000 0.000 0.322 274 F C -1.464 174.502 175.800 0.278 0.000 1.144 274 F CA -1.104 57.039 58.000 0.239 0.000 0.924 274 F CB 1.371 40.381 39.000 0.017 0.000 1.181 274 F HN 0.943 nan 8.300 nan 0.000 0.438 275 A N 5.384 127.801 122.820 -0.671 0.000 2.356 275 A HA 0.575 4.895 4.320 0.000 0.000 0.310 275 A C -2.341 174.849 177.584 -0.657 0.000 1.075 275 A CA -0.458 51.272 52.037 -0.511 0.000 0.746 275 A CB 0.670 19.583 19.000 -0.144 0.000 1.221 275 A HN 0.840 nan 8.150 nan 0.000 0.443 276 W N 3.837 124.770 121.300 -0.611 0.000 2.298 276 W HA 0.661 5.321 4.660 0.000 0.000 0.327 276 W C -0.447 175.957 176.519 -0.192 0.000 0.988 276 W CA -1.369 55.750 57.345 -0.377 0.000 1.448 276 W CB 0.584 29.922 29.460 -0.202 0.000 1.243 276 W HN 0.896 nan 8.180 nan 0.000 0.388 277 A N 4.807 127.670 122.820 0.073 0.000 2.325 277 A HA 0.692 5.012 4.320 0.000 0.000 0.333 277 A C -1.037 176.679 177.584 0.219 0.000 1.155 277 A CA -0.672 51.338 52.037 -0.045 0.000 0.814 277 A CB 1.489 20.236 19.000 -0.422 0.000 1.206 277 A HN 0.609 nan 8.150 nan 0.000 0.482 278 Q N 0.711 120.650 119.800 0.232 0.000 2.292 278 Q HA 0.536 4.877 4.340 0.000 0.000 0.270 278 Q C -0.347 175.751 176.000 0.164 0.000 1.024 278 Q CA -0.602 55.333 55.803 0.221 0.000 0.768 278 Q CB 1.163 29.951 28.738 0.083 0.000 1.250 278 Q HN 0.815 nan 8.270 nan 0.000 0.447 279 K N 2.579 123.006 120.400 0.046 0.000 2.395 279 K HA 0.140 4.460 4.320 0.000 0.000 0.283 279 K C -0.092 176.427 176.600 -0.134 0.000 1.068 279 K CA 0.142 56.301 56.287 -0.213 0.000 1.039 279 K CB 0.321 32.664 32.500 -0.261 0.000 0.924 279 K HN 0.546 nan 8.250 nan 0.000 0.468 280 V N 3.124 122.963 119.914 -0.125 0.000 2.617 280 V HA 0.385 4.505 4.120 0.000 0.000 0.304 280 V C 1.153 177.198 176.094 -0.081 0.000 1.040 280 V CA 0.868 63.118 62.300 -0.083 0.000 1.149 280 V CB 0.548 32.329 31.823 -0.070 0.000 0.914 280 V HN 0.961 nan 8.190 nan 0.000 0.487 281 G N 6.186 114.951 108.800 -0.058 0.000 3.714 281 G HA2 0.624 4.584 3.960 0.000 0.000 0.276 281 G HA3 0.624 4.584 3.960 0.000 0.000 0.276 281 G C -0.540 174.338 174.900 -0.037 0.000 1.058 281 G CA 0.511 45.582 45.100 -0.048 0.000 1.700 281 G HN 1.345 nan 8.290 nan 0.000 0.605 282 L N 0.000 121.198 121.223 -0.041 0.000 2.949 282 L HA 0.000 4.340 4.340 0.000 0.000 0.249 282 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 282 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502