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 3g0z_1_A DATA FIRST_RESID 20 DATA SEQUENCE SPIRDVWSTN LQQEMNLIMS LIERYPVVSM DTEFPGVVAR PLGVFKSSDD DATA SEQUENCE YHYQTLRANV DSLKIIQIGL ALSDEEGNAP VEACTWQFNF TFNLQDDMYA DATA SEQUENCE PESIELLTKS GIDFKKHQEV GIEPADFAEL LIGSGLVLQE EVTWITFHSG DATA SEQUENCE YDFAYLLKAM TQIPLPAEYE EFYKILCIYF PKNYDIKYIM KSVLNNSKGL DATA SEQUENCE QDIADDLQIH RIGPQHQAGS DALLTARIFF EIRSRYFDGS IDSRMLNQLY DATA SEQUENCE GL 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.503 174.600 -0.161 0.000 1.055 20 S CA 0.000 58.133 58.200 -0.112 0.000 1.107 20 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 21 P HA 0.124 nan 4.420 nan 0.000 0.220 21 P C -0.088 177.062 177.300 -0.250 0.000 1.148 21 P CA 0.819 63.810 63.100 -0.181 0.000 0.803 21 P CB 0.179 31.805 31.700 -0.122 0.000 0.782 22 I N 0.288 120.724 120.570 -0.222 0.000 2.330 22 I HA 0.231 -0.188 4.170 -7.648 0.000 0.289 22 I C 0.323 176.263 176.117 -0.294 0.000 1.001 22 I CA -0.765 60.380 61.300 -0.259 0.000 1.193 22 I CB 1.443 39.343 38.000 -0.168 0.000 1.345 22 I HN -0.282 nan 8.210 nan 0.000 0.461 23 R N 4.986 125.213 120.500 -0.456 0.000 2.207 23 R HA 0.291 0.043 4.340 -7.648 0.000 0.334 23 R C -0.738 175.387 176.300 -0.292 0.000 1.013 23 R CA -0.623 55.241 56.100 -0.393 0.000 0.858 23 R CB 1.164 31.115 30.300 -0.582 0.000 1.094 23 R HN 0.517 nan 8.270 nan 0.000 0.457 24 D N 2.546 122.836 120.400 -0.182 0.000 2.256 24 D HA 0.214 0.266 4.640 -7.648 0.000 0.250 24 D C -0.536 175.621 176.300 -0.238 0.000 1.093 24 D CA -0.054 53.818 54.000 -0.214 0.000 0.882 24 D CB 2.067 42.841 40.800 -0.044 0.000 1.185 24 D HN 0.095 nan 8.370 nan 0.000 0.437 25 V N 3.089 122.689 119.914 -0.523 0.000 2.487 25 V HA 0.434 -0.034 4.120 -7.648 0.000 0.298 25 V C -0.638 175.073 176.094 -0.638 0.000 1.028 25 V CA -0.844 61.199 62.300 -0.429 0.000 0.860 25 V CB 1.265 32.758 31.823 -0.550 0.000 0.991 25 V HN 0.528 nan 8.190 nan 0.000 0.427 26 W N 1.120 122.346 121.300 -0.124 0.000 2.958 26 W HA 0.496 0.625 4.660 -7.552 0.000 0.339 26 W C 1.735 178.224 176.519 -0.051 0.000 1.174 26 W CA -0.082 57.187 57.345 -0.127 0.000 1.064 26 W CB 1.310 30.696 29.460 -0.124 0.000 1.471 26 W HN 0.577 nan 8.180 nan 0.000 0.599 27 S N -1.112 114.724 115.700 0.226 0.000 2.420 27 S HA -0.267 -0.385 4.470 -7.648 0.000 0.237 27 S C 1.445 176.129 174.600 0.140 0.000 1.023 27 S CA 2.123 60.417 58.200 0.158 0.000 0.991 27 S CB -1.337 61.950 63.200 0.146 0.000 0.792 27 S HN 0.619 nan 8.310 nan 0.000 0.488 28 T N 0.188 114.831 114.554 0.148 0.000 3.043 28 T HA 0.051 -0.187 4.350 -7.648 0.000 0.263 28 T C 1.186 175.945 174.700 0.099 0.000 1.094 28 T CA 0.838 62.998 62.100 0.101 0.000 1.127 28 T CB -0.489 68.419 68.868 0.066 0.000 0.905 28 T HN 0.685 nan 8.240 nan 0.000 0.490 29 N N 0.438 119.212 118.700 0.123 0.000 2.241 29 N HA 0.166 0.317 4.740 -7.648 0.000 0.238 29 N C 1.158 176.737 175.510 0.116 0.000 1.244 29 N CA -0.322 52.792 53.050 0.106 0.000 0.880 29 N CB 0.023 38.573 38.487 0.104 0.000 1.179 29 N HN 0.298 nan 8.380 nan 0.000 0.513 30 L N 0.973 122.276 121.223 0.133 0.000 1.989 30 L HA -0.132 -0.380 4.340 -7.648 0.000 0.211 30 L C 2.433 179.397 176.870 0.157 0.000 1.071 30 L CA 2.121 57.067 54.840 0.177 0.000 0.749 30 L CB -0.737 41.435 42.059 0.188 0.000 0.890 30 L HN 0.221 nan 8.230 nan 0.000 0.431 31 Q N -0.727 119.141 119.800 0.113 0.000 2.050 31 Q HA -0.251 -0.500 4.340 -7.648 0.000 0.202 31 Q C 2.190 178.234 176.000 0.073 0.000 0.980 31 Q CA 2.040 57.892 55.803 0.082 0.000 0.840 31 Q CB -0.265 28.512 28.738 0.065 0.000 0.898 31 Q HN 0.622 nan 8.270 nan 0.000 0.424 32 Q N 0.191 120.038 119.800 0.078 0.000 2.030 32 Q HA -0.165 -0.413 4.340 -7.648 0.000 0.204 32 Q C 2.035 178.089 176.000 0.089 0.000 0.986 32 Q CA 1.831 57.679 55.803 0.076 0.000 0.843 32 Q CB -0.263 28.522 28.738 0.077 0.000 0.904 32 Q HN 0.389 nan 8.270 nan 0.000 0.420 33 E N -0.509 119.758 120.200 0.112 0.000 2.106 33 E HA -0.087 -0.325 4.350 -7.648 0.000 0.192 33 E C 1.841 178.451 176.600 0.016 0.000 0.984 33 E CA 0.833 57.307 56.400 0.123 0.000 0.806 33 E CB -0.136 29.653 29.700 0.149 0.000 0.750 33 E HN 0.368 nan 8.360 nan 0.000 0.458 34 M N 0.492 120.129 119.600 0.063 0.000 2.175 34 M HA -0.092 -0.200 4.480 -7.648 0.000 0.264 34 M C 1.730 178.004 176.300 -0.044 0.000 1.063 34 M CA 1.021 56.318 55.300 -0.005 0.000 1.119 34 M CB -1.233 31.373 32.600 0.011 0.000 1.377 34 M HN 0.141 nan 8.290 nan 0.000 0.415 35 N N 0.421 119.120 118.700 -0.002 0.000 2.104 35 N HA -0.195 -0.044 4.740 -7.648 0.000 0.190 35 N C 1.681 177.190 175.510 -0.001 0.000 1.024 35 N CA 0.870 53.921 53.050 0.002 0.000 0.853 35 N CB -0.120 38.382 38.487 0.024 0.000 1.008 35 N HN 0.103 nan 8.380 nan 0.000 0.424 36 L N 1.540 122.772 121.223 0.016 0.000 2.017 36 L HA -0.092 -0.341 4.340 -7.648 0.000 0.208 36 L C 1.843 178.688 176.870 -0.042 0.000 1.073 36 L CA 1.445 56.314 54.840 0.048 0.000 0.745 36 L CB -0.509 41.653 42.059 0.171 0.000 0.894 36 L HN 0.196 nan 8.230 nan 0.000 0.432 37 I N -1.075 119.348 120.570 -0.245 0.000 2.208 37 I HA -0.367 -0.786 4.170 -7.648 0.000 0.245 37 I C 2.514 178.536 176.117 -0.159 0.000 1.097 37 I CA 1.759 62.822 61.300 -0.395 0.000 1.363 37 I CB -0.289 37.353 38.000 -0.597 0.000 1.051 37 I HN 0.320 nan 8.210 nan 0.000 0.413 38 M N 0.216 119.754 119.600 -0.103 0.000 2.149 38 M HA -0.206 -0.315 4.480 -7.648 0.000 0.261 38 M C 2.478 178.773 176.300 -0.008 0.000 1.064 38 M CA 2.178 57.449 55.300 -0.047 0.000 1.102 38 M CB -0.619 31.959 32.600 -0.036 0.000 1.369 38 M HN 0.388 nan 8.290 nan 0.000 0.408 39 S N -0.072 115.632 115.700 0.008 0.000 2.515 39 S HA -0.010 -0.129 4.470 -7.648 0.000 0.231 39 S C 1.570 176.215 174.600 0.075 0.000 0.987 39 S CA 0.669 58.892 58.200 0.040 0.000 0.936 39 S CB -0.363 62.866 63.200 0.049 0.000 0.766 39 S HN 0.511 nan 8.310 nan 0.000 0.528 40 L N -0.471 120.803 121.223 0.084 0.000 2.575 40 L HA 0.404 0.156 4.340 -7.648 0.000 0.228 40 L C 2.117 179.111 176.870 0.207 0.000 1.075 40 L CA 0.051 55.003 54.840 0.187 0.000 0.867 40 L CB -0.212 41.951 42.059 0.173 0.000 1.097 40 L HN 0.245 nan 8.230 nan 0.000 0.485 41 I N 0.838 121.464 120.570 0.093 0.000 2.361 41 I HA -0.286 -0.705 4.170 -7.648 0.000 0.251 41 I C 2.352 178.512 176.117 0.072 0.000 1.133 41 I CA 1.608 62.952 61.300 0.074 0.000 1.413 41 I CB -0.071 37.936 38.000 0.011 0.000 1.073 41 I HN 0.301 nan 8.210 nan 0.000 0.424 42 E N 0.205 120.437 120.200 0.053 0.000 2.106 42 E HA -0.224 -0.463 4.350 -7.648 0.000 0.192 42 E C 2.275 178.865 176.600 -0.016 0.000 0.984 42 E CA 1.015 57.428 56.400 0.020 0.000 0.806 42 E CB -0.063 29.644 29.700 0.013 0.000 0.750 42 E HN 0.478 nan 8.360 nan 0.000 0.458 43 R N -1.130 119.351 120.500 -0.032 0.000 2.200 43 R HA 0.004 -0.244 4.340 -7.648 0.000 0.208 43 R C 0.062 176.057 176.300 -0.508 0.000 1.033 43 R CA 0.538 56.481 56.100 -0.262 0.000 1.000 43 R CB 0.301 30.413 30.300 -0.313 0.000 0.906 43 R HN 0.183 nan 8.270 nan 0.000 0.462 44 Y N -0.208 120.114 120.300 0.037 0.000 2.748 44 Y HA 0.296 0.259 4.550 -7.646 0.000 0.359 44 Y C -2.034 173.888 175.900 0.036 0.000 1.030 44 Y CA -2.406 55.721 58.100 0.046 0.000 1.169 44 Y CB 1.571 40.069 38.460 0.063 0.000 1.127 44 Y HN -0.043 nan 8.280 nan 0.000 0.644 45 P HA 0.047 nan 4.420 nan 0.000 0.255 45 P C -0.116 177.223 177.300 0.064 0.000 1.248 45 P CA 0.449 63.592 63.100 0.071 0.000 0.807 45 P CB 0.622 32.356 31.700 0.057 0.000 1.150 46 V N 1.110 121.094 119.914 0.117 0.000 2.350 46 V HA 0.189 -0.280 4.120 -7.648 0.000 0.276 46 V C 0.140 176.240 176.094 0.010 0.000 1.028 46 V CA -0.671 61.689 62.300 0.099 0.000 0.860 46 V CB 1.869 33.861 31.823 0.281 0.000 0.990 46 V HN -0.240 nan 8.190 nan 0.000 0.453 47 V N 4.402 124.199 119.914 -0.194 0.000 2.370 47 V HA 0.410 -0.058 4.120 -7.648 0.000 0.283 47 V C 0.310 176.277 176.094 -0.211 0.000 1.023 47 V CA -0.182 61.907 62.300 -0.353 0.000 0.857 47 V CB 1.668 32.881 31.823 -1.017 0.000 0.985 47 V HN 0.873 nan 8.190 nan 0.000 0.443 48 S N 6.439 122.114 115.700 -0.042 0.000 2.462 48 S HA 0.712 0.593 4.470 -7.648 0.000 0.294 48 S C -0.375 174.283 174.600 0.097 0.000 1.144 48 S CA -0.485 57.745 58.200 0.050 0.000 1.088 48 S CB 1.276 64.539 63.200 0.105 0.000 1.009 48 S HN 0.795 nan 8.310 nan 0.000 0.484 49 M N 2.941 122.632 119.600 0.151 0.000 2.530 49 M HA 0.616 0.507 4.480 -7.648 0.000 0.307 49 M C -1.954 174.431 176.300 0.142 0.000 1.161 49 M CA -0.487 54.932 55.300 0.198 0.000 0.903 49 M CB 2.037 34.845 32.600 0.347 0.000 1.711 49 M HN 0.669 nan 8.290 nan 0.000 0.451 50 D N 1.214 121.700 120.400 0.143 0.000 2.596 50 D HA 0.677 0.729 4.640 -7.648 0.000 0.234 50 D C -1.586 174.779 176.300 0.108 0.000 1.181 50 D CA 0.020 54.086 54.000 0.111 0.000 0.856 50 D CB 2.471 43.318 40.800 0.078 0.000 1.498 50 D HN 0.751 nan 8.370 nan 0.000 0.446 51 T N -0.452 114.158 114.554 0.093 0.000 2.906 51 T HA 0.685 0.446 4.350 -7.648 0.000 0.295 51 T C -0.936 173.754 174.700 -0.017 0.000 1.061 51 T CA -0.977 61.164 62.100 0.068 0.000 1.000 51 T CB 1.837 70.779 68.868 0.123 0.000 1.103 51 T HN 0.206 nan 8.240 nan 0.000 0.486 52 E N 1.870 122.020 120.200 -0.083 0.000 2.199 52 E HA 0.589 0.350 4.350 -7.648 0.000 0.265 52 E C -1.040 175.432 176.600 -0.214 0.000 0.882 52 E CA -0.508 55.757 56.400 -0.225 0.000 0.759 52 E CB 1.830 31.416 29.700 -0.191 0.000 1.148 52 E HN 0.740 nan 8.360 nan 0.000 0.412 53 F N -0.351 119.465 119.950 -0.223 0.000 2.664 53 F HA 0.629 0.559 4.527 -7.663 0.000 0.329 53 F C -2.239 173.479 175.800 -0.136 0.000 1.090 53 F CA -2.939 54.923 58.000 -0.230 0.000 0.978 53 F CB 0.366 39.225 39.000 -0.236 0.000 1.378 53 F HN 0.008 nan 8.300 nan 0.000 0.495 54 P HA 0.228 nan 4.420 nan 0.000 0.285 54 P C 0.337 177.745 177.300 0.180 0.000 1.521 54 P CA 0.962 64.133 63.100 0.118 0.000 0.792 54 P CB -0.444 31.437 31.700 0.301 0.000 1.613 55 G N -1.258 107.602 108.800 0.099 0.000 2.782 55 G HA2 -0.182 -0.811 3.960 -7.648 0.000 0.228 55 G HA3 -0.182 -0.811 3.960 -7.648 0.000 0.228 55 G C -0.676 174.397 174.900 0.288 0.000 1.372 55 G CA -0.821 44.322 45.100 0.071 0.000 0.862 55 G HN 0.076 nan 8.290 nan 0.000 0.547 56 V N 0.890 120.909 119.914 0.174 0.000 2.432 56 V HA 0.417 -0.051 4.120 -7.648 0.000 0.275 56 V C 1.672 177.833 176.094 0.111 0.000 1.043 56 V CA 0.338 62.735 62.300 0.162 0.000 0.925 56 V CB 1.119 33.012 31.823 0.116 0.000 0.985 56 V HN 1.591 nan 8.190 nan 0.000 0.466 57 V N 1.765 121.742 119.914 0.104 0.000 3.085 57 V HA 0.728 0.260 4.120 -7.648 0.000 0.245 57 V C 0.634 176.758 176.094 0.051 0.000 1.114 57 V CA 0.771 63.114 62.300 0.071 0.000 1.108 57 V CB 0.039 31.902 31.823 0.067 0.000 0.798 57 V HN 0.925 nan 8.190 nan 0.000 0.471 58 A N 0.016 122.867 122.820 0.051 0.000 2.612 58 A HA 0.829 0.560 4.320 -7.648 0.000 0.293 58 A C -0.964 176.647 177.584 0.044 0.000 1.075 58 A CA -0.907 51.157 52.037 0.045 0.000 0.680 58 A CB 1.614 20.634 19.000 0.034 0.000 1.279 58 A HN 0.167 nan 8.150 nan 0.000 0.411 59 R N 0.351 120.887 120.500 0.061 0.000 2.668 59 R HA 0.634 0.386 4.340 -7.648 0.000 0.279 59 R C -2.740 173.623 176.300 0.105 0.000 0.976 59 R CA -1.795 54.349 56.100 0.073 0.000 0.978 59 R CB 0.744 31.126 30.300 0.136 0.000 1.133 59 R HN 0.524 nan 8.270 nan 0.000 0.484 60 P HA 0.197 nan 4.420 nan 0.000 0.276 60 P C -0.437 177.104 177.300 0.402 0.000 1.235 60 P CA -0.282 62.979 63.100 0.268 0.000 0.772 60 P CB 0.625 32.532 31.700 0.345 0.000 0.871 61 L N 2.586 123.964 121.223 0.258 0.000 2.343 61 L HA 0.646 0.397 4.340 -7.648 0.000 0.275 61 L C 1.077 177.986 176.870 0.066 0.000 1.056 61 L CA 0.755 55.702 54.840 0.178 0.000 0.804 61 L CB 0.880 42.990 42.059 0.085 0.000 1.203 61 L HN 0.804 nan 8.230 nan 0.000 0.440 62 G N 2.796 111.601 108.800 0.009 0.000 2.295 62 G HA2 -0.022 -0.651 3.960 -7.648 0.000 0.195 62 G HA3 -0.022 -0.651 3.960 -7.648 0.000 0.195 62 G C -1.413 173.344 174.900 -0.238 0.000 1.269 62 G CA -0.335 44.661 45.100 -0.173 0.000 1.170 62 G HN 0.486 nan 8.290 nan 0.000 0.511 63 V N 0.194 119.837 119.914 -0.452 0.000 2.914 63 V HA 0.919 0.450 4.120 -7.648 0.000 0.314 63 V C -0.510 175.221 176.094 -0.605 0.000 1.084 63 V CA -0.604 61.505 62.300 -0.317 0.000 0.963 63 V CB 1.708 33.450 31.823 -0.136 0.000 1.025 63 V HN 0.785 nan 8.190 nan 0.000 0.432 64 F N 0.056 120.015 119.950 0.015 0.000 2.691 64 F HA 0.521 0.460 4.527 -7.647 0.000 0.334 64 F C 1.123 176.930 175.800 0.011 0.000 1.107 64 F CA -1.040 56.980 58.000 0.033 0.000 0.991 64 F CB 1.754 40.802 39.000 0.080 0.000 1.400 64 F HN 0.300 nan 8.300 nan 0.000 0.503 65 K N -0.205 120.332 120.400 0.229 0.000 2.365 65 K HA 0.222 -0.047 4.320 -7.648 0.000 0.197 65 K C 0.205 176.852 176.600 0.078 0.000 1.042 65 K CA 0.693 57.047 56.287 0.112 0.000 0.987 65 K CB 0.394 32.949 32.500 0.091 0.000 0.779 65 K HN 0.453 nan 8.250 nan 0.000 0.484 66 S N -1.830 113.924 115.700 0.090 0.000 2.660 66 S HA 0.060 -0.058 4.470 -7.648 0.000 0.264 66 S C 0.129 174.700 174.600 -0.049 0.000 1.131 66 S CA -0.462 57.742 58.200 0.007 0.000 0.846 66 S CB 0.863 64.048 63.200 -0.025 0.000 1.151 66 S HN -0.045 nan 8.310 nan 0.000 0.486 67 S N 0.205 115.827 115.700 -0.130 0.000 2.395 67 S HA -0.003 -0.121 4.470 -7.648 0.000 0.225 67 S C 1.035 175.357 174.600 -0.463 0.000 1.027 67 S CA 1.929 59.960 58.200 -0.283 0.000 0.965 67 S CB -0.714 62.339 63.200 -0.244 0.000 0.812 67 S HN 0.628 nan 8.310 nan 0.000 0.482 68 D N 1.311 121.554 120.400 -0.261 0.000 2.117 68 D HA -0.091 -0.040 4.640 -7.648 0.000 0.197 68 D C 1.620 177.800 176.300 -0.201 0.000 0.987 68 D CA 1.215 55.082 54.000 -0.221 0.000 0.829 68 D CB -0.513 40.155 40.800 -0.220 0.000 0.961 68 D HN 0.441 nan 8.370 nan 0.000 0.460 69 D N -0.888 119.440 120.400 -0.121 0.000 2.144 69 D HA -0.192 -0.141 4.640 -7.648 0.000 0.200 69 D C 1.939 178.180 176.300 -0.098 0.000 0.978 69 D CA 0.634 54.628 54.000 -0.011 0.000 0.833 69 D CB -0.197 40.659 40.800 0.094 0.000 0.961 69 D HN 0.214 nan 8.370 nan 0.000 0.470 70 Y N 0.517 120.573 120.300 -0.407 0.000 2.181 70 Y HA -0.157 -0.194 4.550 -7.645 0.000 0.288 70 Y C 2.145 177.767 175.900 -0.463 0.000 1.146 70 Y CA 2.149 59.796 58.100 -0.756 0.000 1.164 70 Y CB -0.669 37.361 38.460 -0.717 0.000 0.982 70 Y HN 0.196 nan 8.280 nan 0.000 0.515 71 H N -2.506 116.352 119.070 -0.353 0.000 2.321 71 H HA -0.208 -0.241 4.556 -7.647 0.000 0.300 71 H C 1.916 177.041 175.328 -0.339 0.000 1.087 71 H CA 1.542 57.378 56.048 -0.354 0.000 1.319 71 H CB -0.554 29.112 29.762 -0.160 0.000 1.379 71 H HN 0.417 nan 8.280 nan 0.000 0.501 72 Y N 2.028 122.194 120.300 -0.225 0.000 2.128 72 Y HA -0.288 -0.327 4.550 -7.649 0.000 0.284 72 Y C 2.353 178.085 175.900 -0.280 0.000 1.154 72 Y CA 1.363 59.315 58.100 -0.247 0.000 1.149 72 Y CB -0.172 38.213 38.460 -0.126 0.000 0.976 72 Y HN 0.150 nan 8.280 nan 0.000 0.505 73 Q N -0.471 119.129 119.800 -0.333 0.000 2.124 73 Q HA -0.150 -0.399 4.340 -7.648 0.000 0.202 73 Q C 2.206 177.960 176.000 -0.410 0.000 0.977 73 Q CA 2.068 57.671 55.803 -0.334 0.000 0.850 73 Q CB -0.997 27.709 28.738 -0.053 0.000 0.901 73 Q HN 0.519 nan 8.270 nan 0.000 0.429 74 T N 2.284 116.540 114.554 -0.496 0.000 2.708 74 T HA -0.110 -0.349 4.350 -7.648 0.000 0.266 74 T C 1.905 176.391 174.700 -0.358 0.000 1.037 74 T CA 1.010 62.868 62.100 -0.403 0.000 1.146 74 T CB -0.355 68.240 68.868 -0.455 0.000 0.865 74 T HN 0.260 nan 8.240 nan 0.000 0.435 75 L N 0.826 121.738 121.223 -0.518 0.000 1.994 75 L HA -0.119 -0.368 4.340 -7.648 0.000 0.208 75 L C 2.832 179.275 176.870 -0.712 0.000 1.071 75 L CA 1.629 56.002 54.840 -0.778 0.000 0.745 75 L CB -0.316 41.188 42.059 -0.925 0.000 0.892 75 L HN 0.146 nan 8.230 nan 0.000 0.431 76 R N -0.064 119.948 120.500 -0.814 0.000 2.096 76 R HA -0.230 -0.478 4.340 -7.648 0.000 0.240 76 R C 2.216 178.275 176.300 -0.402 0.000 1.139 76 R CA 1.804 57.489 56.100 -0.690 0.000 0.952 76 R CB -0.455 29.357 30.300 -0.813 0.000 0.854 76 R HN 0.571 nan 8.270 nan 0.000 0.436 77 A N 1.140 123.773 122.820 -0.311 0.000 1.902 77 A HA -0.178 -0.447 4.320 -7.648 0.000 0.217 77 A C 1.883 179.376 177.584 -0.151 0.000 1.181 77 A CA 1.665 53.595 52.037 -0.178 0.000 0.623 77 A CB -0.599 18.331 19.000 -0.116 0.000 0.818 77 A HN 0.458 nan 8.150 nan 0.000 0.443 78 N N -0.063 118.540 118.700 -0.161 0.000 2.135 78 N HA -0.089 0.062 4.740 -7.648 0.000 0.186 78 N C 1.824 177.236 175.510 -0.164 0.000 1.027 78 N CA 1.544 54.544 53.050 -0.083 0.000 0.849 78 N CB -0.316 38.195 38.487 0.040 0.000 1.002 78 N HN 0.252 nan 8.380 nan 0.000 0.425 79 V N 2.295 121.992 119.914 -0.361 0.000 2.287 79 V HA -0.213 -0.682 4.120 -7.648 0.000 0.248 79 V C 1.724 177.583 176.094 -0.393 0.000 1.053 79 V CA 1.684 63.598 62.300 -0.644 0.000 1.027 79 V CB -0.507 30.806 31.823 -0.851 0.000 0.646 79 V HN 0.174 nan 8.190 nan 0.000 0.447 80 D N -0.142 120.100 120.400 -0.264 0.000 2.178 80 D HA -0.110 -0.059 4.640 -7.648 0.000 0.201 80 D C 2.387 178.650 176.300 -0.062 0.000 0.980 80 D CA 1.688 55.602 54.000 -0.145 0.000 0.842 80 D CB -0.062 40.663 40.800 -0.124 0.000 0.948 80 D HN 0.419 nan 8.370 nan 0.000 0.472 81 S N -0.615 115.059 115.700 -0.043 0.000 2.470 81 S HA 0.147 0.028 4.470 -7.648 0.000 0.222 81 S C 0.948 175.597 174.600 0.081 0.000 1.024 81 S CA -0.018 58.190 58.200 0.014 0.000 0.931 81 S CB 0.708 63.913 63.200 0.008 0.000 0.791 81 S HN 0.107 nan 8.310 nan 0.000 0.513 82 L N 2.006 123.306 121.223 0.127 0.000 2.317 82 L HA 0.433 0.185 4.340 -7.648 0.000 0.281 82 L C -0.247 176.839 176.870 0.360 0.000 1.024 82 L CA -0.678 54.316 54.840 0.258 0.000 0.810 82 L CB 1.385 43.623 42.059 0.298 0.000 1.240 82 L HN -0.114 nan 8.230 nan 0.000 0.427 83 K N 2.195 122.834 120.400 0.399 0.000 2.218 83 K HA 0.302 0.033 4.320 -7.648 0.000 0.276 83 K C -0.320 176.437 176.600 0.263 0.000 1.022 83 K CA -0.752 55.759 56.287 0.373 0.000 0.946 83 K CB 1.649 34.391 32.500 0.403 0.000 1.000 83 K HN 0.326 nan 8.250 nan 0.000 0.468 84 I N 3.055 123.626 120.570 0.003 0.000 2.752 84 I HA -0.097 -0.515 4.170 -7.648 0.000 0.287 84 I C 0.684 176.761 176.117 -0.068 0.000 1.188 84 I CA 0.689 61.777 61.300 -0.353 0.000 1.427 84 I CB 0.394 38.015 38.000 -0.632 0.000 1.365 84 I HN 0.645 nan 8.210 nan 0.000 0.585 85 I N 4.593 125.108 120.570 -0.092 0.000 3.300 85 I HA 0.152 -0.267 4.170 -7.648 0.000 0.279 85 I C 0.412 176.620 176.117 0.151 0.000 1.172 85 I CA 0.139 61.415 61.300 -0.040 0.000 1.431 85 I CB 0.002 37.791 38.000 -0.352 0.000 1.240 85 I HN 0.533 nan 8.210 nan 0.000 0.453 86 Q N 0.774 120.622 119.800 0.081 0.000 2.379 86 Q HA 0.629 0.380 4.340 -7.648 0.000 0.278 86 Q C -1.338 174.756 176.000 0.156 0.000 1.068 86 Q CA -0.528 55.363 55.803 0.147 0.000 0.816 86 Q CB 3.599 32.340 28.738 0.005 0.000 1.387 86 Q HN 0.094 nan 8.270 nan 0.000 0.413 87 I N 0.606 121.333 120.570 0.263 0.000 2.498 87 I HA 0.512 0.094 4.170 -7.648 0.000 0.290 87 I C -0.086 176.211 176.117 0.300 0.000 1.032 87 I CA -0.713 60.724 61.300 0.229 0.000 1.073 87 I CB 2.207 40.321 38.000 0.191 0.000 1.251 87 I HN 0.638 nan 8.210 nan 0.000 0.426 88 G N 6.857 115.802 108.800 0.242 0.000 2.372 88 G HA2 0.739 0.110 3.960 -7.648 0.000 0.323 88 G HA3 0.739 0.110 3.960 -7.648 0.000 0.323 88 G C -0.997 174.095 174.900 0.319 0.000 1.152 88 G CA -0.425 44.827 45.100 0.254 0.000 0.906 88 G HN 0.426 nan 8.290 nan 0.000 0.460 89 L N 1.846 123.319 121.223 0.416 0.000 2.349 89 L HA 0.669 0.420 4.340 -7.648 0.000 0.278 89 L C 0.168 177.252 176.870 0.356 0.000 0.996 89 L CA -0.933 54.121 54.840 0.356 0.000 0.825 89 L CB 2.182 44.480 42.059 0.398 0.000 1.243 89 L HN 0.606 nan 8.230 nan 0.000 0.412 90 A N 4.130 127.086 122.820 0.226 0.000 2.304 90 A HA 0.778 0.510 4.320 -7.648 0.000 0.314 90 A C -0.932 176.759 177.584 0.180 0.000 1.187 90 A CA -0.456 51.709 52.037 0.213 0.000 0.810 90 A CB 1.006 20.090 19.000 0.138 0.000 1.183 90 A HN 0.487 nan 8.150 nan 0.000 0.487 91 L N 1.831 123.191 121.223 0.229 0.000 2.325 91 L HA 0.673 0.424 4.340 -7.648 0.000 0.279 91 L C 0.390 177.361 176.870 0.168 0.000 1.054 91 L CA 0.671 55.616 54.840 0.176 0.000 0.804 91 L CB 1.690 43.868 42.059 0.199 0.000 1.200 91 L HN 0.714 nan 8.230 nan 0.000 0.436 92 S N -0.103 115.735 115.700 0.231 0.000 2.588 92 S HA 0.548 0.430 4.470 -7.648 0.000 0.275 92 S C -1.194 173.593 174.600 0.311 0.000 1.130 92 S CA -1.057 57.288 58.200 0.242 0.000 0.855 92 S CB 1.938 65.234 63.200 0.160 0.000 1.116 92 S HN 0.665 nan 8.310 nan 0.000 0.472 93 D N 0.322 120.877 120.400 0.259 0.000 2.414 93 D HA 0.189 0.241 4.640 -7.648 0.000 0.259 93 D C 0.770 177.139 176.300 0.114 0.000 1.269 93 D CA -0.413 53.635 54.000 0.081 0.000 1.028 93 D CB 0.337 41.074 40.800 -0.105 0.000 1.093 93 D HN 0.362 nan 8.370 nan 0.000 0.545 94 E N -0.535 119.738 120.200 0.122 0.000 2.338 94 E HA -0.134 -0.372 4.350 -7.648 0.000 0.197 94 E C 1.271 178.019 176.600 0.246 0.000 1.007 94 E CA 0.783 57.332 56.400 0.248 0.000 0.849 94 E CB -0.098 29.705 29.700 0.172 0.000 0.774 94 E HN 0.641 nan 8.360 nan 0.000 0.506 95 E N -0.502 119.721 120.200 0.039 0.000 2.442 95 E HA 0.126 -0.113 4.350 -7.648 0.000 0.195 95 E C 1.070 177.460 176.600 -0.351 0.000 1.030 95 E CA 0.441 56.821 56.400 -0.035 0.000 0.869 95 E CB 0.409 30.085 29.700 -0.040 0.000 0.857 95 E HN 0.274 nan 8.360 nan 0.000 0.505 96 G N 1.568 109.892 108.800 -0.794 0.000 2.163 96 G HA2 -0.198 -0.827 3.960 -7.648 0.000 0.213 96 G HA3 -0.198 -0.827 3.960 -7.648 0.000 0.213 96 G C -0.262 174.295 174.900 -0.572 0.000 0.991 96 G CA -0.508 43.660 45.100 -1.553 0.000 0.653 96 G HN 0.134 nan 8.290 nan 0.000 0.518 97 N N 1.148 119.696 118.700 -0.254 0.000 2.497 97 N HA 0.537 0.688 4.740 -7.648 0.000 0.271 97 N C 0.541 176.081 175.510 0.050 0.000 1.142 97 N CA 0.701 53.715 53.050 -0.060 0.000 0.965 97 N CB 1.556 40.059 38.487 0.028 0.000 1.077 97 N HN 0.650 nan 8.380 nan 0.000 0.462 98 A N 3.238 126.058 122.820 -0.001 0.000 2.286 98 A HA 0.538 0.269 4.320 -7.648 0.000 0.286 98 A C -2.168 175.304 177.584 -0.187 0.000 1.097 98 A CA -1.283 50.718 52.037 -0.060 0.000 0.821 98 A CB -0.022 18.929 19.000 -0.081 0.000 1.076 98 A HN 0.405 nan 8.150 nan 0.000 0.490 99 P HA 0.184 nan 4.420 nan 0.000 0.271 99 P C 0.873 178.011 177.300 -0.270 0.000 1.216 99 P CA -0.284 62.401 63.100 -0.692 0.000 0.776 99 P CB 0.586 31.820 31.700 -0.777 0.000 0.881 100 V N 2.137 121.965 119.914 -0.143 0.000 2.594 100 V HA -0.239 -0.707 4.120 -7.648 0.000 0.253 100 V C 1.947 177.969 176.094 -0.120 0.000 1.069 100 V CA 1.856 64.100 62.300 -0.094 0.000 1.082 100 V CB -1.218 30.583 31.823 -0.036 0.000 0.680 100 V HN 0.542 nan 8.190 nan 0.000 0.469 101 E N 0.472 120.599 120.200 -0.121 0.000 2.130 101 E HA 0.054 -0.185 4.350 -7.648 0.000 0.196 101 E C 0.706 177.161 176.600 -0.242 0.000 0.998 101 E CA 1.255 57.589 56.400 -0.111 0.000 0.806 101 E CB -0.127 29.566 29.700 -0.012 0.000 0.738 101 E HN 0.693 nan 8.360 nan 0.000 0.459 102 A N -1.631 120.974 122.820 -0.358 0.000 2.560 102 A HA 0.294 0.025 4.320 -7.648 0.000 0.300 102 A C 0.370 177.663 177.584 -0.485 0.000 1.062 102 A CA -0.741 50.942 52.037 -0.589 0.000 0.767 102 A CB 0.319 18.557 19.000 -1.271 0.000 1.288 102 A HN 0.134 nan 8.150 nan 0.000 0.396 103 C N 0.543 119.632 119.300 -0.351 0.000 2.440 103 C HA 0.343 0.214 4.460 -7.648 0.000 0.278 103 C C 1.429 176.301 174.990 -0.197 0.000 1.295 103 C CA 1.851 60.739 59.018 -0.217 0.000 1.738 103 C CB -0.336 27.316 27.740 -0.146 0.000 1.987 103 C HN 1.014 nan 8.230 nan 0.000 0.492 104 T N -1.643 112.716 114.554 -0.326 0.000 2.886 104 T HA 0.353 0.114 4.350 -7.648 0.000 0.330 104 T C -2.086 172.418 174.700 -0.326 0.000 1.488 104 T CA -0.450 61.555 62.100 -0.160 0.000 1.054 104 T CB 0.677 69.517 68.868 -0.046 0.000 1.348 104 T HN 0.381 nan 8.240 nan 0.000 0.489 105 W N 2.949 124.206 121.300 -0.072 0.000 2.469 105 W HA 0.511 0.572 4.660 -7.665 0.000 0.320 105 W C 0.023 176.401 176.519 -0.235 0.000 1.086 105 W CA -0.608 56.607 57.345 -0.218 0.000 1.211 105 W CB 1.758 31.049 29.460 -0.281 0.000 1.298 105 W HN 0.643 nan 8.180 nan 0.000 0.525 106 Q N 2.892 122.565 119.800 -0.210 0.000 2.381 106 Q HA 0.320 0.072 4.340 -7.648 0.000 0.263 106 Q C -1.558 174.175 176.000 -0.445 0.000 1.030 106 Q CA -0.457 55.220 55.803 -0.209 0.000 0.772 106 Q CB 0.720 29.341 28.738 -0.195 0.000 1.232 106 Q HN 0.286 nan 8.270 nan 0.000 0.476 107 F N 2.925 122.738 119.950 -0.229 0.000 2.411 107 F HA 0.369 0.214 4.527 -7.804 0.000 0.355 107 F C 0.394 175.739 175.800 -0.759 0.000 1.117 107 F CA -0.615 57.071 58.000 -0.523 0.000 1.139 107 F CB 0.885 39.562 39.000 -0.537 0.000 1.120 107 F HN 0.398 nan 8.300 nan 0.000 0.493 108 N N 4.737 122.899 118.700 -0.896 0.000 2.424 108 N HA 0.330 0.482 4.740 -7.648 0.000 0.271 108 N C -1.044 174.030 175.510 -0.728 0.000 0.985 108 N CA -0.307 52.200 53.050 -0.906 0.000 0.921 108 N CB 1.419 38.771 38.487 -1.892 0.000 1.149 108 N HN 0.309 nan 8.380 nan 0.000 0.492 109 F N -0.079 119.854 119.950 -0.027 0.000 2.450 109 F HA 0.257 4.579 4.527 -0.341 0.000 0.328 109 F C 1.586 177.567 175.800 0.301 0.000 1.068 109 F CA -0.647 57.413 58.000 0.100 0.000 1.007 109 F CB 1.031 40.067 39.000 0.060 0.000 1.251 109 F HN 0.144 nan 8.300 nan 0.000 0.492 110 T N 1.979 116.814 114.554 0.468 0.000 2.928 110 T HA 0.277 0.038 4.350 -7.648 0.000 0.305 110 T C -1.203 173.799 174.700 0.503 0.000 1.035 110 T CA 0.500 62.847 62.100 0.410 0.000 1.145 110 T CB -0.415 68.626 68.868 0.290 0.000 0.963 110 T HN 0.395 nan 8.240 nan 0.000 0.545 111 F N 4.567 124.694 119.950 0.296 0.000 2.650 111 F HA 0.451 0.381 4.527 -7.661 0.000 0.310 111 F C -1.021 174.917 175.800 0.230 0.000 1.112 111 F CA -1.098 57.056 58.000 0.257 0.000 0.986 111 F CB 1.739 40.904 39.000 0.275 0.000 1.285 111 F HN 0.497 nan 8.300 nan 0.000 0.440 112 N N 6.076 124.567 118.700 -0.349 0.000 2.540 112 N HA 0.283 0.434 4.740 -7.648 0.000 0.275 112 N C 0.194 175.593 175.510 -0.185 0.000 1.053 112 N CA -0.267 52.706 53.050 -0.128 0.000 0.876 112 N CB 1.452 39.891 38.487 -0.080 0.000 1.284 112 N HN 0.843 nan 8.380 nan 0.000 0.518 113 L N 2.258 123.476 121.223 -0.007 0.000 2.191 113 L HA -0.164 -0.413 4.340 -7.648 0.000 0.212 113 L C 1.562 178.514 176.870 0.137 0.000 1.103 113 L CA 1.220 56.070 54.840 0.017 0.000 0.769 113 L CB 0.074 42.084 42.059 -0.081 0.000 0.908 113 L HN 0.497 nan 8.230 nan 0.000 0.438 114 Q N -0.730 119.106 119.800 0.061 0.000 2.245 114 Q HA -0.099 -0.348 4.340 -7.648 0.000 0.201 114 Q C 1.225 177.242 176.000 0.029 0.000 0.955 114 Q CA 1.010 56.845 55.803 0.053 0.000 0.870 114 Q CB 0.066 28.824 28.738 0.033 0.000 0.945 114 Q HN 0.385 nan 8.270 nan 0.000 0.461 115 D N -0.721 119.677 120.400 -0.004 0.000 2.479 115 D HA 0.078 0.129 4.640 -7.648 0.000 0.221 115 D C -0.362 175.901 176.300 -0.062 0.000 1.104 115 D CA 0.145 54.126 54.000 -0.032 0.000 0.849 115 D CB 0.547 41.326 40.800 -0.034 0.000 1.072 115 D HN 0.085 nan 8.370 nan 0.000 0.502 116 D N 0.505 120.845 120.400 -0.100 0.000 2.217 116 D HA 0.286 0.337 4.640 -7.648 0.000 0.248 116 D C 0.419 176.732 176.300 0.022 0.000 1.008 116 D CA -0.310 53.608 54.000 -0.137 0.000 0.914 116 D CB 1.729 42.178 40.800 -0.584 0.000 1.182 116 D HN -0.130 nan 8.370 nan 0.000 0.451 117 M N 1.600 121.226 119.600 0.043 0.000 2.217 117 M HA 0.263 0.154 4.480 -7.648 0.000 0.354 117 M C -0.944 175.499 176.300 0.239 0.000 1.225 117 M CA 0.085 55.391 55.300 0.010 0.000 1.137 117 M CB 0.332 32.951 32.600 0.031 0.000 1.576 117 M HN 0.359 nan 8.290 nan 0.000 0.461 118 Y N 0.072 120.458 120.300 0.144 0.000 2.662 118 Y HA 0.709 0.671 4.550 -7.647 0.000 0.334 118 Y C -1.419 174.530 175.900 0.081 0.000 1.185 118 Y CA -1.952 56.247 58.100 0.166 0.000 1.074 118 Y CB 0.420 39.025 38.460 0.242 0.000 1.330 118 Y HN 0.668 nan 8.280 nan 0.000 0.458 119 A N 2.592 125.573 122.820 0.269 0.000 2.362 119 A HA 0.576 0.307 4.320 -7.648 0.000 0.276 119 A C -2.139 175.594 177.584 0.250 0.000 1.153 119 A CA -1.655 50.479 52.037 0.162 0.000 0.813 119 A CB 0.209 19.267 19.000 0.098 0.000 1.081 119 A HN 0.655 nan 8.150 nan 0.000 0.507 120 P HA -0.150 nan 4.420 nan 0.000 0.218 120 P C 0.815 178.157 177.300 0.070 0.000 1.148 120 P CA 1.334 64.556 63.100 0.203 0.000 0.822 120 P CB 0.298 32.069 31.700 0.118 0.000 0.784 121 E N -0.882 119.341 120.200 0.039 0.000 2.106 121 E HA -0.102 -0.340 4.350 -7.648 0.000 0.192 121 E C 2.128 178.701 176.600 -0.045 0.000 0.984 121 E CA 1.272 57.667 56.400 -0.008 0.000 0.806 121 E CB -0.855 28.837 29.700 -0.013 0.000 0.750 121 E HN 0.145 nan 8.360 nan 0.000 0.458 122 S N 0.323 116.001 115.700 -0.036 0.000 2.368 122 S HA -0.101 -0.220 4.470 -7.648 0.000 0.225 122 S C 1.805 176.342 174.600 -0.106 0.000 1.030 122 S CA 0.695 58.840 58.200 -0.091 0.000 0.999 122 S CB -0.120 63.035 63.200 -0.074 0.000 0.844 122 S HN 0.171 nan 8.310 nan 0.000 0.459 123 I N 1.605 122.099 120.570 -0.127 0.000 2.226 123 I HA -0.126 -0.545 4.170 -7.648 0.000 0.245 123 I C 2.585 178.626 176.117 -0.126 0.000 1.100 123 I CA 1.400 62.544 61.300 -0.260 0.000 1.374 123 I CB -1.377 36.297 38.000 -0.544 0.000 1.057 123 I HN 0.273 nan 8.210 nan 0.000 0.413 124 E N 1.274 121.418 120.200 -0.094 0.000 2.051 124 E HA -0.233 -0.472 4.350 -7.648 0.000 0.192 124 E C 2.107 178.680 176.600 -0.046 0.000 0.991 124 E CA 1.169 57.537 56.400 -0.054 0.000 0.799 124 E CB -0.419 29.255 29.700 -0.042 0.000 0.748 124 E HN 0.265 nan 8.360 nan 0.000 0.449 125 L N 0.130 121.303 121.223 -0.084 0.000 2.012 125 L HA -0.116 -0.364 4.340 -7.648 0.000 0.210 125 L C 2.167 178.974 176.870 -0.105 0.000 1.073 125 L CA 1.652 56.413 54.840 -0.133 0.000 0.748 125 L CB -0.516 41.397 42.059 -0.243 0.000 0.891 125 L HN 0.266 nan 8.230 nan 0.000 0.431 126 L N -1.507 119.678 121.223 -0.064 0.000 2.093 126 L HA -0.199 -0.448 4.340 -7.648 0.000 0.208 126 L C 2.296 179.188 176.870 0.038 0.000 1.085 126 L CA 1.597 56.424 54.840 -0.021 0.000 0.755 126 L CB -0.930 41.144 42.059 0.024 0.000 0.904 126 L HN 0.279 nan 8.230 nan 0.000 0.435 127 T N -0.537 114.099 114.554 0.135 0.000 2.708 127 T HA -0.177 -0.415 4.350 -7.648 0.000 0.266 127 T C 1.849 176.577 174.700 0.046 0.000 1.037 127 T CA 1.161 63.340 62.100 0.132 0.000 1.146 127 T CB -0.089 68.865 68.868 0.143 0.000 0.865 127 T HN 0.268 nan 8.240 nan 0.000 0.435 128 K N 1.142 121.554 120.400 0.020 0.000 2.283 128 K HA 0.069 -0.200 4.320 -7.648 0.000 0.202 128 K C 2.244 178.848 176.600 0.007 0.000 1.048 128 K CA 0.763 57.054 56.287 0.007 0.000 0.948 128 K CB -0.011 32.486 32.500 -0.006 0.000 0.742 128 K HN 0.146 nan 8.250 nan 0.000 0.458 129 S N -0.617 115.085 115.700 0.003 0.000 2.562 129 S HA 0.070 -0.049 4.470 -7.648 0.000 0.221 129 S C 1.225 175.823 174.600 -0.003 0.000 0.975 129 S CA 0.699 58.907 58.200 0.013 0.000 0.918 129 S CB 0.627 63.843 63.200 0.027 0.000 0.772 129 S HN 0.628 nan 8.310 nan 0.000 0.531 130 G N 0.917 109.713 108.800 -0.007 0.000 2.284 130 G HA2 -0.165 -0.794 3.960 -7.648 0.000 0.201 130 G HA3 -0.165 -0.794 3.960 -7.648 0.000 0.201 130 G C 0.039 174.926 174.900 -0.023 0.000 0.998 130 G CA -0.612 44.483 45.100 -0.009 0.000 0.651 130 G HN 0.341 nan 8.290 nan 0.000 0.489 131 I N 2.292 122.813 120.570 -0.083 0.000 2.752 131 I HA 0.188 -0.230 4.170 -7.648 0.000 0.289 131 I C 0.114 176.138 176.117 -0.154 0.000 1.197 131 I CA -0.042 61.136 61.300 -0.204 0.000 1.432 131 I CB 0.808 38.463 38.000 -0.575 0.000 1.359 131 I HN 0.209 nan 8.210 nan 0.000 0.571 132 D N 6.117 126.495 120.400 -0.037 0.000 2.485 132 D HA 0.181 0.232 4.640 -7.648 0.000 0.221 132 D C 0.806 177.167 176.300 0.101 0.000 1.112 132 D CA -0.379 53.655 54.000 0.057 0.000 0.911 132 D CB 0.148 40.996 40.800 0.081 0.000 1.019 132 D HN 0.257 nan 8.370 nan 0.000 0.516 133 F N 1.929 121.948 119.950 0.115 0.000 2.408 133 F HA -0.044 -0.101 4.527 -7.640 0.000 0.300 133 F C 2.233 178.143 175.800 0.183 0.000 1.090 133 F CA 0.816 58.892 58.000 0.125 0.000 1.427 133 F CB 0.043 39.062 39.000 0.032 0.000 1.070 133 F HN 0.305 nan 8.300 nan 0.000 0.549 134 K N 0.242 120.800 120.400 0.263 0.000 2.025 134 K HA -0.189 -0.458 4.320 -7.648 0.000 0.207 134 K C 2.142 178.816 176.600 0.124 0.000 1.049 134 K CA 1.239 57.625 56.287 0.166 0.000 0.933 134 K CB -0.152 32.403 32.500 0.091 0.000 0.714 134 K HN 0.088 nan 8.250 nan 0.000 0.438 135 K N 0.192 120.632 120.400 0.067 0.000 2.097 135 K HA -0.161 -0.430 4.320 -7.648 0.000 0.206 135 K C 1.946 178.593 176.600 0.078 0.000 1.049 135 K CA 1.299 57.519 56.287 -0.112 0.000 0.933 135 K CB 0.012 32.250 32.500 -0.435 0.000 0.717 135 K HN 0.303 nan 8.250 nan 0.000 0.442 136 H N -0.075 119.155 119.070 0.266 0.000 2.353 136 H HA -0.149 -0.191 4.556 -7.662 0.000 0.300 136 H C 2.137 177.642 175.328 0.295 0.000 1.090 136 H CA 1.726 58.001 56.048 0.379 0.000 1.327 136 H CB 0.207 30.147 29.762 0.296 0.000 1.383 136 H HN 0.419 nan 8.280 nan 0.000 0.508 137 Q N 0.348 120.366 119.800 0.364 0.000 2.119 137 Q HA -0.136 -0.385 4.340 -7.648 0.000 0.201 137 Q C 1.812 177.910 176.000 0.163 0.000 0.972 137 Q CA 1.129 57.080 55.803 0.246 0.000 0.847 137 Q CB 0.388 29.245 28.738 0.199 0.000 0.903 137 Q HN 0.327 nan 8.270 nan 0.000 0.433 138 E N -0.586 119.684 120.200 0.117 0.000 2.042 138 E HA -0.065 -0.304 4.350 -7.648 0.000 0.189 138 E C 1.570 178.203 176.600 0.054 0.000 0.974 138 E CA 1.478 57.910 56.400 0.054 0.000 0.806 138 E CB 0.412 30.106 29.700 -0.010 0.000 0.769 138 E HN 0.355 nan 8.360 nan 0.000 0.451 139 V N -2.310 117.635 119.914 0.051 0.000 3.078 139 V HA 0.527 0.058 4.120 -7.648 0.000 0.344 139 V C 0.753 177.014 176.094 0.278 0.000 1.409 139 V CA -0.121 62.235 62.300 0.093 0.000 1.146 139 V CB 0.249 32.045 31.823 -0.044 0.000 1.126 139 V HN 0.018 nan 8.190 nan 0.000 0.513 140 G N 1.109 110.083 108.800 0.290 0.000 2.414 140 G HA2 0.424 -0.205 3.960 -7.648 0.000 0.236 140 G HA3 0.424 -0.205 3.960 -7.648 0.000 0.236 140 G C -0.094 174.922 174.900 0.193 0.000 1.293 140 G CA -0.229 45.029 45.100 0.264 0.000 0.869 140 G HN 0.472 nan 8.290 nan 0.000 0.556 141 I N 1.175 121.785 120.570 0.067 0.000 2.634 141 I HA 0.056 -0.362 4.170 -7.648 0.000 0.284 141 I C 0.502 176.811 176.117 0.321 0.000 1.124 141 I CA -0.225 61.131 61.300 0.094 0.000 1.417 141 I CB 0.914 38.796 38.000 -0.198 0.000 1.396 141 I HN 0.319 nan 8.210 nan 0.000 0.571 142 E N 7.462 127.840 120.200 0.297 0.000 2.257 142 E HA 0.119 -0.120 4.350 -7.648 0.000 0.278 142 E C -1.700 175.132 176.600 0.387 0.000 1.049 142 E CA -1.635 54.949 56.400 0.306 0.000 0.876 142 E CB 0.961 30.786 29.700 0.208 0.000 1.035 142 E HN 0.323 nan 8.360 nan 0.000 0.419 143 P HA -0.179 nan 4.420 nan 0.000 0.218 143 P C 1.011 178.469 177.300 0.264 0.000 1.148 143 P CA 1.541 64.780 63.100 0.232 0.000 0.822 143 P CB 0.318 32.005 31.700 -0.022 0.000 0.784 144 A N -0.230 122.705 122.820 0.191 0.000 1.933 144 A HA -0.206 -0.474 4.320 -7.648 0.000 0.218 144 A C 1.900 179.577 177.584 0.155 0.000 1.175 144 A CA 1.949 54.072 52.037 0.145 0.000 0.628 144 A CB -1.225 17.838 19.000 0.104 0.000 0.814 144 A HN 0.102 nan 8.150 nan 0.000 0.444 145 D N -1.007 119.509 120.400 0.194 0.000 2.117 145 D HA -0.109 -0.058 4.640 -7.648 0.000 0.198 145 D C 1.605 178.023 176.300 0.196 0.000 0.982 145 D CA 1.213 55.317 54.000 0.173 0.000 0.828 145 D CB -0.512 40.397 40.800 0.180 0.000 0.967 145 D HN 0.499 nan 8.370 nan 0.000 0.464 146 F N 1.826 121.865 119.950 0.148 0.000 2.102 146 F HA -0.141 0.084 4.527 -7.169 0.000 0.298 146 F C 2.178 178.014 175.800 0.060 0.000 1.105 146 F CA 1.695 59.770 58.000 0.126 0.000 1.239 146 F CB -0.231 38.951 39.000 0.304 0.000 0.991 146 F HN -0.057 nan 8.300 nan 0.000 0.474 147 A N 0.037 122.922 122.820 0.109 0.000 1.933 147 A HA -0.223 -0.492 4.320 -7.648 0.000 0.218 147 A C 2.260 179.786 177.584 -0.096 0.000 1.175 147 A CA 1.665 53.678 52.037 -0.040 0.000 0.628 147 A CB -1.069 17.979 19.000 0.079 0.000 0.814 147 A HN 0.626 nan 8.150 nan 0.000 0.444 148 E N -0.023 120.157 120.200 -0.033 0.000 2.085 148 E HA -0.188 -0.426 4.350 -7.648 0.000 0.194 148 E C 1.881 178.438 176.600 -0.072 0.000 0.994 148 E CA 1.304 57.685 56.400 -0.032 0.000 0.801 148 E CB -0.217 29.486 29.700 0.005 0.000 0.743 148 E HN 0.633 nan 8.360 nan 0.000 0.453 149 L N 0.368 121.525 121.223 -0.110 0.000 2.109 149 L HA -0.133 -0.382 4.340 -7.648 0.000 0.207 149 L C 2.661 179.408 176.870 -0.205 0.000 1.086 149 L CA 0.310 55.070 54.840 -0.133 0.000 0.760 149 L CB -0.338 41.653 42.059 -0.114 0.000 0.910 149 L HN 0.246 nan 8.230 nan 0.000 0.437 150 L N 0.273 121.278 121.223 -0.364 0.000 2.042 150 L HA -0.216 -0.465 4.340 -7.648 0.000 0.210 150 L C 2.324 179.106 176.870 -0.146 0.000 1.076 150 L CA 1.798 56.436 54.840 -0.337 0.000 0.749 150 L CB -0.333 41.413 42.059 -0.523 0.000 0.893 150 L HN 0.098 nan 8.230 nan 0.000 0.432 151 I N -0.629 119.872 120.570 -0.114 0.000 2.226 151 I HA -0.212 -0.630 4.170 -7.648 0.000 0.245 151 I C 2.146 178.234 176.117 -0.049 0.000 1.100 151 I CA 1.408 62.679 61.300 -0.048 0.000 1.374 151 I CB -0.868 37.125 38.000 -0.012 0.000 1.057 151 I HN 0.431 nan 8.210 nan 0.000 0.413 152 G N -0.336 108.430 108.800 -0.057 0.000 2.985 152 G HA2 -0.082 -0.710 3.960 -7.648 0.000 0.209 152 G HA3 -0.082 -0.710 3.960 -7.648 0.000 0.209 152 G C 1.558 176.431 174.900 -0.045 0.000 1.165 152 G CA 0.636 45.709 45.100 -0.046 0.000 0.776 152 G HN 0.487 nan 8.290 nan 0.000 0.541 153 S N -1.018 114.651 115.700 -0.052 0.000 2.478 153 S HA 0.332 0.214 4.470 -7.648 0.000 0.222 153 S C 1.947 176.533 174.600 -0.024 0.000 1.008 153 S CA 1.068 59.239 58.200 -0.048 0.000 0.928 153 S CB 0.023 63.180 63.200 -0.071 0.000 0.781 153 S HN 1.330 nan 8.310 nan 0.000 0.518 154 G N 0.539 109.331 108.800 -0.013 0.000 2.175 154 G HA2 -0.208 -0.836 3.960 -7.648 0.000 0.244 154 G HA3 -0.208 -0.836 3.960 -7.648 0.000 0.244 154 G C 0.452 175.376 174.900 0.040 0.000 0.982 154 G CA 0.373 45.473 45.100 0.001 0.000 0.641 154 G HN 0.458 nan 8.290 nan 0.000 0.527 155 L N 0.442 121.712 121.223 0.079 0.000 2.209 155 L HA 0.381 0.133 4.340 -7.648 0.000 0.207 155 L C 1.814 178.913 176.870 0.381 0.000 1.094 155 L CA 1.746 56.708 54.840 0.204 0.000 0.790 155 L CB 0.162 42.365 42.059 0.240 0.000 0.932 155 L HN 0.642 nan 8.230 nan 0.000 0.447 156 V N -4.101 115.913 119.914 0.167 0.000 2.994 156 V HA 0.464 -0.004 4.120 -7.648 0.000 0.318 156 V C 0.860 176.878 176.094 -0.126 0.000 1.085 156 V CA -1.176 61.100 62.300 -0.040 0.000 0.998 156 V CB 1.697 33.364 31.823 -0.260 0.000 1.063 156 V HN 0.173 nan 8.190 nan 0.000 0.447 157 L N -1.138 119.927 121.223 -0.263 0.000 4.232 157 L HA -0.148 -0.397 4.340 -7.648 0.000 0.415 157 L C -0.114 176.661 176.870 -0.159 0.000 1.168 157 L CA 0.789 55.459 54.840 -0.282 0.000 0.966 157 L CB -1.419 40.451 42.059 -0.315 0.000 2.052 157 L HN 0.893 nan 8.230 nan 0.000 0.887 158 Q N -0.079 119.671 119.800 -0.084 0.000 2.275 158 Q HA 0.243 -0.006 4.340 -7.648 0.000 0.266 158 Q C 0.764 176.763 176.000 -0.002 0.000 1.002 158 Q CA -0.046 55.737 55.803 -0.034 0.000 0.761 158 Q CB 1.869 30.607 28.738 0.001 0.000 1.255 158 Q HN 0.361 nan 8.270 nan 0.000 0.446 159 E N 1.166 121.353 120.200 -0.021 0.000 2.418 159 E HA -0.141 -0.380 4.350 -7.648 0.000 0.197 159 E C 0.227 176.838 176.600 0.019 0.000 1.026 159 E CA 1.348 57.742 56.400 -0.010 0.000 0.862 159 E CB 0.355 30.037 29.700 -0.030 0.000 0.799 159 E HN 0.413 nan 8.360 nan 0.000 0.518 160 E N 0.121 120.334 120.200 0.023 0.000 2.347 160 E HA 0.046 -0.193 4.350 -7.648 0.000 0.196 160 E C -0.222 176.411 176.600 0.054 0.000 1.008 160 E CA 0.439 56.859 56.400 0.033 0.000 0.852 160 E CB 0.321 30.034 29.700 0.021 0.000 0.783 160 E HN 0.105 nan 8.360 nan 0.000 0.505 161 V N 1.064 121.024 119.914 0.076 0.000 2.472 161 V HA 0.264 -0.205 4.120 -7.648 0.000 0.290 161 V C 0.069 176.246 176.094 0.138 0.000 1.037 161 V CA -0.643 61.713 62.300 0.093 0.000 0.908 161 V CB 1.963 33.854 31.823 0.114 0.000 0.985 161 V HN -0.028 nan 8.190 nan 0.000 0.454 162 T N 4.076 118.686 114.554 0.094 0.000 2.771 162 T HA 0.397 0.159 4.350 -7.648 0.000 0.281 162 T C -0.840 173.923 174.700 0.106 0.000 0.982 162 T CA -0.163 62.009 62.100 0.120 0.000 0.978 162 T CB 0.514 69.446 68.868 0.106 0.000 0.930 162 T HN 0.554 nan 8.240 nan 0.000 0.447 163 W N 3.720 125.085 121.300 0.108 0.000 2.417 163 W HA 0.607 0.664 4.660 -7.671 0.000 0.317 163 W C -0.391 176.188 176.519 0.099 0.000 1.121 163 W CA -0.933 56.516 57.345 0.174 0.000 1.208 163 W CB 0.786 30.470 29.460 0.373 0.000 1.253 163 W HN 0.324 nan 8.180 nan 0.000 0.533 164 I N 3.514 124.209 120.570 0.208 0.000 2.509 164 I HA 0.530 0.111 4.170 -7.648 0.000 0.293 164 I C 0.021 176.207 176.117 0.115 0.000 1.020 164 I CA -0.879 60.462 61.300 0.069 0.000 1.088 164 I CB 1.205 39.088 38.000 -0.195 0.000 1.267 164 I HN 0.426 nan 8.210 nan 0.000 0.430 165 T N 1.703 116.324 114.554 0.111 0.000 2.932 165 T HA 0.557 0.318 4.350 -7.648 0.000 0.318 165 T C -1.070 173.738 174.700 0.181 0.000 1.265 165 T CA -0.617 61.532 62.100 0.081 0.000 1.036 165 T CB 1.997 70.768 68.868 -0.161 0.000 1.209 165 T HN 0.236 nan 8.240 nan 0.000 0.484 166 F N 2.490 122.489 119.950 0.081 0.000 2.394 166 F HA 0.518 0.455 4.527 -7.651 0.000 0.340 166 F C 0.836 176.748 175.800 0.186 0.000 1.105 166 F CA 0.086 58.153 58.000 0.113 0.000 1.124 166 F CB 0.354 39.413 39.000 0.098 0.000 1.145 166 F HN 1.066 nan 8.300 nan 0.000 0.505 167 H N 2.381 121.331 119.070 -0.199 0.000 2.686 167 H HA -0.192 -0.225 4.556 -7.649 0.000 0.294 167 H C 0.792 176.213 175.328 0.154 0.000 0.852 167 H CA 0.667 56.735 56.048 0.034 0.000 0.949 167 H CB -0.035 29.816 29.762 0.148 0.000 1.575 167 H HN 0.644 nan 8.280 nan 0.000 0.310 168 S N 0.757 116.604 115.700 0.246 0.000 2.517 168 S HA 0.081 -0.038 4.470 -7.648 0.000 0.214 168 S C 2.347 177.115 174.600 0.280 0.000 0.991 168 S CA 0.201 58.492 58.200 0.152 0.000 0.906 168 S CB 0.740 64.067 63.200 0.211 0.000 0.789 168 S HN 0.669 nan 8.310 nan 0.000 0.513 169 G N 0.987 110.007 108.800 0.366 0.000 2.446 169 G HA2 -0.168 -0.796 3.960 -7.648 0.000 0.217 169 G HA3 -0.168 -0.796 3.960 -7.648 0.000 0.217 169 G C 1.165 176.196 174.900 0.219 0.000 1.168 169 G CA 0.892 46.198 45.100 0.344 0.000 0.771 169 G HN 0.550 nan 8.290 nan 0.000 0.551 170 Y N 1.164 121.581 120.300 0.194 0.000 2.163 170 Y HA -0.067 -0.109 4.550 -7.653 0.000 0.288 170 Y C 2.824 178.847 175.900 0.205 0.000 1.136 170 Y CA 1.427 59.609 58.100 0.138 0.000 1.147 170 Y CB 0.006 38.602 38.460 0.227 0.000 0.987 170 Y HN 0.141 nan 8.280 nan 0.000 0.509 171 D N -0.423 120.159 120.400 0.302 0.000 2.087 171 D HA -0.178 -0.127 4.640 -7.648 0.000 0.192 171 D C 1.956 178.259 176.300 0.005 0.000 0.993 171 D CA 1.552 55.616 54.000 0.107 0.000 0.828 171 D CB -0.670 40.049 40.800 -0.136 0.000 0.968 171 D HN 0.183 nan 8.370 nan 0.000 0.448 172 F N 1.238 121.187 119.950 -0.001 0.000 2.186 172 F HA -0.006 -0.068 4.527 -7.648 0.000 0.299 172 F C 2.461 178.265 175.800 0.007 0.000 1.090 172 F CA 0.654 58.517 58.000 -0.229 0.000 1.307 172 F CB -0.994 37.762 39.000 -0.406 0.000 1.019 172 F HN -0.087 nan 8.300 nan 0.000 0.489 173 A N -0.831 122.203 122.820 0.356 0.000 1.908 173 A HA -0.251 -0.520 4.320 -7.648 0.000 0.218 173 A C 2.092 179.706 177.584 0.050 0.000 1.181 173 A CA 1.631 53.833 52.037 0.276 0.000 0.627 173 A CB -1.452 17.564 19.000 0.027 0.000 0.818 173 A HN 0.439 nan 8.150 nan 0.000 0.445 174 Y N -0.189 120.150 120.300 0.065 0.000 2.224 174 Y HA -0.133 -0.161 4.550 -7.629 0.000 0.289 174 Y C 2.276 178.186 175.900 0.017 0.000 1.146 174 Y CA 1.421 59.525 58.100 0.006 0.000 1.182 174 Y CB -0.168 38.285 38.460 -0.012 0.000 0.983 174 Y HN 0.196 nan 8.280 nan 0.000 0.524 175 L N -1.323 120.032 121.223 0.220 0.000 2.027 175 L HA -0.252 -0.501 4.340 -7.648 0.000 0.206 175 L C 2.160 179.088 176.870 0.095 0.000 1.074 175 L CA 0.670 55.632 54.840 0.203 0.000 0.745 175 L CB -0.619 41.615 42.059 0.292 0.000 0.898 175 L HN 0.230 nan 8.230 nan 0.000 0.433 176 L N 0.412 121.678 121.223 0.070 0.000 2.043 176 L HA -0.269 -0.518 4.340 -7.648 0.000 0.212 176 L C 2.596 179.416 176.870 -0.082 0.000 1.075 176 L CA 1.789 56.575 54.840 -0.090 0.000 0.752 176 L CB -1.021 41.014 42.059 -0.040 0.000 0.891 176 L HN 0.275 nan 8.230 nan 0.000 0.432 177 K N -0.544 119.847 120.400 -0.014 0.000 2.032 177 K HA -0.202 -0.471 4.320 -7.648 0.000 0.209 177 K C 2.012 178.608 176.600 -0.007 0.000 1.048 177 K CA 1.658 57.932 56.287 -0.023 0.000 0.927 177 K CB -0.146 32.322 32.500 -0.053 0.000 0.712 177 K HN 0.252 nan 8.250 nan 0.000 0.441 178 A N 1.019 123.854 122.820 0.026 0.000 1.933 178 A HA -0.126 -0.394 4.320 -7.648 0.000 0.218 178 A C 2.126 179.714 177.584 0.007 0.000 1.175 178 A CA 1.700 53.763 52.037 0.043 0.000 0.628 178 A CB -0.396 18.664 19.000 0.100 0.000 0.814 178 A HN 0.409 nan 8.150 nan 0.000 0.444 179 M N -0.643 118.918 119.600 -0.066 0.000 2.334 179 M HA -0.067 -0.175 4.480 -7.648 0.000 0.266 179 M C 2.154 178.374 176.300 -0.134 0.000 1.082 179 M CA 1.723 56.940 55.300 -0.140 0.000 1.141 179 M CB -0.182 32.219 32.600 -0.333 0.000 1.380 179 M HN 0.656 nan 8.290 nan 0.000 0.440 180 T N -3.806 110.664 114.554 -0.141 0.000 3.037 180 T HA 0.057 -0.182 4.350 -7.648 0.000 0.251 180 T C 0.893 175.573 174.700 -0.033 0.000 1.079 180 T CA -0.048 61.999 62.100 -0.088 0.000 1.067 180 T CB 0.191 69.000 68.868 -0.098 0.000 0.948 180 T HN 0.279 nan 8.240 nan 0.000 0.496 181 Q N 0.897 120.682 119.800 -0.024 0.000 2.480 181 Q HA -0.163 -0.412 4.340 -7.648 0.000 0.265 181 Q C 0.104 176.103 176.000 -0.001 0.000 1.072 181 Q CA 1.132 56.933 55.803 -0.002 0.000 1.018 181 Q CB -2.434 26.309 28.738 0.009 0.000 1.433 181 Q HN 0.936 nan 8.270 nan 0.000 0.513 182 I N -4.746 115.820 120.570 -0.007 0.000 3.174 182 I HA 0.728 0.310 4.170 -7.648 0.000 0.313 182 I C -2.354 173.760 176.117 -0.005 0.000 1.155 182 I CA -3.028 58.271 61.300 -0.002 0.000 0.977 182 I CB 1.830 39.832 38.000 0.002 0.000 1.248 182 I HN -0.326 nan 8.210 nan 0.000 0.453 183 P HA 0.249 nan 4.420 nan 0.000 0.269 183 P C -0.581 176.724 177.300 0.009 0.000 1.215 183 P CA -0.160 62.933 63.100 -0.011 0.000 0.780 183 P CB 0.457 32.152 31.700 -0.009 0.000 0.898 184 L N 3.692 124.915 121.223 -0.000 0.000 2.483 184 L HA 0.141 -0.108 4.340 -7.648 0.000 0.276 184 L C -1.766 175.178 176.870 0.123 0.000 1.213 184 L CA -1.680 53.205 54.840 0.075 0.000 0.843 184 L CB -0.549 41.513 42.059 0.006 0.000 1.107 184 L HN 0.271 nan 8.230 nan 0.000 0.487 185 P HA -0.076 nan 4.420 nan 0.000 0.264 185 P C 0.060 177.507 177.300 0.244 0.000 1.179 185 P CA 0.179 63.395 63.100 0.194 0.000 0.763 185 P CB 0.697 32.517 31.700 0.200 0.000 0.806 186 A N 2.950 125.867 122.820 0.161 0.000 1.972 186 A HA -0.122 -0.390 4.320 -7.648 0.000 0.219 186 A C 0.895 178.639 177.584 0.268 0.000 1.169 186 A CA 1.551 53.690 52.037 0.169 0.000 0.635 186 A CB -0.339 18.720 19.000 0.097 0.000 0.810 186 A HN 0.497 nan 8.150 nan 0.000 0.446 187 E N -2.467 117.845 120.200 0.187 0.000 2.256 187 E HA 0.322 0.083 4.350 -7.648 0.000 0.267 187 E C -0.076 176.396 176.600 -0.214 0.000 0.892 187 E CA -0.739 55.711 56.400 0.083 0.000 0.775 187 E CB 1.194 30.924 29.700 0.051 0.000 1.207 187 E HN 0.309 nan 8.360 nan 0.000 0.420 188 Y N 2.964 122.902 120.300 -0.602 0.000 2.207 188 Y HA -0.243 -0.282 4.550 -7.649 0.000 0.287 188 Y C 1.484 177.226 175.900 -0.263 0.000 1.156 188 Y CA 2.239 59.815 58.100 -0.872 0.000 1.182 188 Y CB 0.362 38.458 38.460 -0.606 0.000 0.979 188 Y HN 0.534 nan 8.280 nan 0.000 0.521 189 E N 0.420 120.484 120.200 -0.227 0.000 2.118 189 E HA -0.233 -0.472 4.350 -7.648 0.000 0.195 189 E C 2.144 178.639 176.600 -0.174 0.000 0.992 189 E CA 1.704 57.986 56.400 -0.195 0.000 0.804 189 E CB -0.279 29.388 29.700 -0.056 0.000 0.741 189 E HN 0.724 nan 8.360 nan 0.000 0.458 190 E N -0.670 119.453 120.200 -0.128 0.000 2.112 190 E HA -0.133 -0.371 4.350 -7.648 0.000 0.190 190 E C 1.791 178.341 176.600 -0.083 0.000 0.979 190 E CA 0.310 56.664 56.400 -0.076 0.000 0.814 190 E CB -0.131 29.557 29.700 -0.020 0.000 0.762 190 E HN 0.287 nan 8.360 nan 0.000 0.460 191 F N 0.726 120.513 119.950 -0.272 0.000 2.095 191 F HA -0.264 -0.329 4.527 -7.653 0.000 0.298 191 F C 2.092 177.730 175.800 -0.270 0.000 1.104 191 F CA 1.833 59.695 58.000 -0.229 0.000 1.232 191 F CB -0.581 38.253 39.000 -0.277 0.000 0.987 191 F HN 0.123 nan 8.300 nan 0.000 0.475 192 Y N 1.296 121.248 120.300 -0.580 0.000 2.181 192 Y HA -0.212 -0.250 4.550 -7.647 0.000 0.288 192 Y C 2.641 178.296 175.900 -0.409 0.000 1.146 192 Y CA 2.323 60.063 58.100 -0.600 0.000 1.164 192 Y CB -0.609 37.425 38.460 -0.709 0.000 0.982 192 Y HN 0.146 nan 8.280 nan 0.000 0.515 193 K N 0.347 120.591 120.400 -0.260 0.000 2.032 193 K HA -0.198 -0.467 4.320 -7.648 0.000 0.209 193 K C 1.954 178.379 176.600 -0.291 0.000 1.048 193 K CA 2.223 58.366 56.287 -0.240 0.000 0.927 193 K CB -0.427 32.000 32.500 -0.122 0.000 0.712 193 K HN 0.452 nan 8.250 nan 0.000 0.441 194 I N 1.171 121.584 120.570 -0.262 0.000 2.252 194 I HA -0.257 -0.676 4.170 -7.648 0.000 0.245 194 I C 2.364 178.346 176.117 -0.225 0.000 1.102 194 I CA 0.382 61.575 61.300 -0.179 0.000 1.385 194 I CB -0.320 37.606 38.000 -0.124 0.000 1.064 194 I HN 0.235 nan 8.210 nan 0.000 0.414 195 L N 0.931 121.871 121.223 -0.472 0.000 2.043 195 L HA -0.255 -0.503 4.340 -7.648 0.000 0.212 195 L C 2.354 178.971 176.870 -0.421 0.000 1.075 195 L CA 1.946 56.486 54.840 -0.501 0.000 0.752 195 L CB -1.026 40.529 42.059 -0.839 0.000 0.891 195 L HN 0.313 nan 8.230 nan 0.000 0.432 196 C N -0.878 118.087 119.300 -0.558 0.000 2.456 196 C HA 0.020 -0.109 4.460 -7.648 0.000 0.279 196 C C 2.704 177.490 174.990 -0.341 0.000 1.427 196 C CA 0.158 58.884 59.018 -0.488 0.000 1.778 196 C CB -0.949 26.436 27.740 -0.593 0.000 1.842 196 C HN 0.560 nan 8.230 nan 0.000 0.531 197 I N -0.522 119.862 120.570 -0.311 0.000 2.162 197 I HA -0.186 -0.605 4.170 -7.648 0.000 0.238 197 I C 2.148 177.991 176.117 -0.457 0.000 1.076 197 I CA 1.864 62.956 61.300 -0.346 0.000 1.353 197 I CB -0.424 37.367 38.000 -0.349 0.000 1.063 197 I HN 0.270 nan 8.210 nan 0.000 0.408 198 Y N -0.418 119.591 120.300 -0.485 0.000 2.314 198 Y HA -0.041 -0.076 4.550 -7.643 0.000 0.293 198 Y C 0.656 175.910 175.900 -1.078 0.000 1.129 198 Y CA 0.842 58.472 58.100 -0.783 0.000 1.201 198 Y CB 0.085 37.965 38.460 -0.968 0.000 0.999 198 Y HN 0.002 nan 8.280 nan 0.000 0.541 199 F N 0.294 120.033 119.950 -0.353 0.000 2.523 199 F HA 0.349 0.280 4.527 -7.659 0.000 0.322 199 F C -1.901 173.688 175.800 -0.351 0.000 1.361 199 F CA -2.626 55.103 58.000 -0.451 0.000 1.151 199 F CB 0.570 39.050 39.000 -0.866 0.000 1.391 199 F HN -0.139 nan 8.300 nan 0.000 0.566 200 P HA -0.176 nan 4.420 nan 0.000 0.222 200 P C 0.184 177.412 177.300 -0.120 0.000 1.147 200 P CA 1.131 64.139 63.100 -0.153 0.000 0.790 200 P CB 0.475 32.096 31.700 -0.132 0.000 0.780 201 K N 0.893 121.263 120.400 -0.050 0.000 2.559 201 K HA 0.297 0.028 4.320 -7.648 0.000 0.249 201 K C -0.899 175.666 176.600 -0.058 0.000 0.958 201 K CA -0.645 55.592 56.287 -0.083 0.000 0.901 201 K CB 0.486 32.966 32.500 -0.034 0.000 1.124 201 K HN -0.020 nan 8.250 nan 0.000 0.437 202 N N 1.301 119.881 118.700 -0.201 0.000 2.329 202 N HA 0.353 0.504 4.740 -7.648 0.000 0.282 202 N C -1.767 173.565 175.510 -0.296 0.000 1.198 202 N CA -0.687 52.304 53.050 -0.098 0.000 0.790 202 N CB 0.873 39.404 38.487 0.073 0.000 1.579 202 N HN 0.104 nan 8.380 nan 0.000 0.475 203 Y N -0.667 119.687 120.300 0.089 0.000 2.409 203 Y HA 0.375 0.336 4.550 -7.649 0.000 0.343 203 Y C -0.756 175.211 175.900 0.112 0.000 0.973 203 Y CA -0.863 57.277 58.100 0.066 0.000 1.064 203 Y CB 1.885 40.338 38.460 -0.011 0.000 1.207 203 Y HN 0.588 nan 8.280 nan 0.000 0.452 204 D N 3.580 124.163 120.400 0.305 0.000 2.412 204 D HA 0.254 0.305 4.640 -7.648 0.000 0.224 204 D C 0.819 177.242 176.300 0.205 0.000 1.093 204 D CA 0.011 54.148 54.000 0.227 0.000 0.850 204 D CB 0.811 41.738 40.800 0.213 0.000 1.046 204 D HN 0.641 nan 8.370 nan 0.000 0.507 205 I N 2.975 123.639 120.570 0.157 0.000 2.361 205 I HA -0.240 -0.658 4.170 -7.648 0.000 0.251 205 I C 2.176 178.249 176.117 -0.073 0.000 1.133 205 I CA 0.700 62.104 61.300 0.173 0.000 1.413 205 I CB -0.050 38.167 38.000 0.363 0.000 1.073 205 I HN 0.270 nan 8.210 nan 0.000 0.424 206 K N 1.194 121.282 120.400 -0.519 0.000 2.057 206 K HA -0.256 -0.524 4.320 -7.648 0.000 0.207 206 K C 2.194 178.528 176.600 -0.444 0.000 1.049 206 K CA 1.676 57.432 56.287 -0.885 0.000 0.931 206 K CB -0.728 30.956 32.500 -1.361 0.000 0.714 206 K HN 0.315 nan 8.250 nan 0.000 0.440 207 Y N 0.534 120.706 120.300 -0.214 0.000 2.181 207 Y HA -0.142 -0.181 4.550 -7.648 0.000 0.288 207 Y C 1.680 177.611 175.900 0.053 0.000 1.146 207 Y CA 1.963 60.088 58.100 0.042 0.000 1.164 207 Y CB -0.101 38.442 38.460 0.138 0.000 0.982 207 Y HN 0.049 nan 8.280 nan 0.000 0.515 208 I N -0.764 119.892 120.570 0.142 0.000 2.163 208 I HA -0.335 -0.754 4.170 -7.648 0.000 0.240 208 I C 2.246 178.385 176.117 0.037 0.000 1.081 208 I CA 1.199 62.569 61.300 0.118 0.000 1.353 208 I CB -0.387 37.730 38.000 0.195 0.000 1.054 208 I HN 0.262 nan 8.210 nan 0.000 0.407 209 M N 0.381 119.999 119.600 0.029 0.000 2.086 209 M HA -0.214 -0.323 4.480 -7.648 0.000 0.261 209 M C 2.281 178.543 176.300 -0.062 0.000 1.067 209 M CA 1.855 57.167 55.300 0.021 0.000 1.116 209 M CB -1.136 31.512 32.600 0.081 0.000 1.348 209 M HN 0.176 nan 8.290 nan 0.000 0.407 210 K N -0.738 119.577 120.400 -0.142 0.000 2.141 210 K HA 0.064 -0.205 4.320 -7.648 0.000 0.202 210 K C 2.002 178.540 176.600 -0.103 0.000 1.045 210 K CA 1.021 57.232 56.287 -0.126 0.000 0.971 210 K CB 0.194 32.577 32.500 -0.194 0.000 0.795 210 K HN 0.082 nan 8.250 nan 0.000 0.459 211 S N 0.150 115.743 115.700 -0.179 0.000 2.428 211 S HA -0.031 -0.150 4.470 -7.648 0.000 0.230 211 S C 1.676 176.109 174.600 -0.279 0.000 1.014 211 S CA 0.944 58.995 58.200 -0.249 0.000 0.957 211 S CB 0.284 63.175 63.200 -0.513 0.000 0.784 211 S HN 0.130 nan 8.310 nan 0.000 0.499 212 V N 0.780 120.536 119.914 -0.263 0.000 2.690 212 V HA 0.226 -0.242 4.120 -7.648 0.000 0.240 212 V C 1.477 177.530 176.094 -0.069 0.000 1.078 212 V CA 0.808 63.036 62.300 -0.120 0.000 1.102 212 V CB -0.258 31.563 31.823 -0.002 0.000 0.800 212 V HN 0.358 nan 8.190 nan 0.000 0.479 213 L N 0.356 121.537 121.223 -0.071 0.000 2.607 213 L HA 0.311 0.063 4.340 -7.648 0.000 0.228 213 L C 1.071 177.873 176.870 -0.114 0.000 1.123 213 L CA 0.277 55.048 54.840 -0.115 0.000 0.890 213 L CB -0.522 41.451 42.059 -0.144 0.000 1.103 213 L HN 0.529 nan 8.230 nan 0.000 0.468 214 N N 1.992 120.642 118.700 -0.084 0.000 2.721 214 N HA -0.221 -0.069 4.740 -7.648 0.000 0.249 214 N C -0.206 175.272 175.510 -0.054 0.000 1.072 214 N CA 0.119 53.133 53.050 -0.061 0.000 0.710 214 N CB -0.491 37.964 38.487 -0.054 0.000 0.993 214 N HN 0.389 nan 8.380 nan 0.000 0.547 215 N N 0.030 118.697 118.700 -0.055 0.000 2.392 215 N HA 0.265 0.417 4.740 -7.648 0.000 0.283 215 N C 0.149 175.653 175.510 -0.009 0.000 1.003 215 N CA -0.280 52.751 53.050 -0.032 0.000 0.892 215 N CB 1.665 40.131 38.487 -0.035 0.000 1.193 215 N HN 0.040 nan 8.380 nan 0.000 0.487 216 S N 2.014 117.720 115.700 0.009 0.000 2.486 216 S HA 0.113 -0.006 4.470 -7.648 0.000 0.220 216 S C 0.390 175.025 174.600 0.059 0.000 1.011 216 S CA 0.055 58.269 58.200 0.023 0.000 0.921 216 S CB 0.164 63.383 63.200 0.032 0.000 0.785 216 S HN 0.547 nan 8.310 nan 0.000 0.517 217 K N 1.512 121.950 120.400 0.063 0.000 2.455 217 K HA 0.180 -0.088 4.320 -7.648 0.000 0.269 217 K C 0.813 177.490 176.600 0.128 0.000 0.972 217 K CA 0.182 56.512 56.287 0.072 0.000 0.938 217 K CB 0.062 32.590 32.500 0.047 0.000 0.931 217 K HN 0.263 nan 8.250 nan 0.000 0.507 218 G N 0.664 109.506 108.800 0.069 0.000 2.547 218 G HA2 0.143 -0.486 3.960 -7.648 0.000 0.291 218 G HA3 0.143 -0.486 3.960 -7.648 0.000 0.291 218 G C 0.747 175.520 174.900 -0.212 0.000 1.211 218 G CA -0.649 44.464 45.100 0.023 0.000 0.950 218 G HN 0.537 nan 8.290 nan 0.000 0.504 219 L N -0.397 120.461 121.223 -0.608 0.000 1.997 219 L HA -0.206 -0.455 4.340 -7.648 0.000 0.216 219 L C 2.799 179.478 176.870 -0.320 0.000 1.074 219 L CA 2.691 57.100 54.840 -0.719 0.000 0.763 219 L CB -0.602 41.004 42.059 -0.755 0.000 0.890 219 L HN 0.641 nan 8.230 nan 0.000 0.434 220 Q N -0.810 118.846 119.800 -0.240 0.000 2.123 220 Q HA -0.167 -0.416 4.340 -7.648 0.000 0.199 220 Q C 1.867 177.805 176.000 -0.104 0.000 0.966 220 Q CA 1.833 57.537 55.803 -0.164 0.000 0.845 220 Q CB -0.260 28.380 28.738 -0.164 0.000 0.907 220 Q HN 0.595 nan 8.270 nan 0.000 0.439 221 D N -0.079 120.271 120.400 -0.083 0.000 2.092 221 D HA -0.164 -0.113 4.640 -7.648 0.000 0.193 221 D C 1.903 178.190 176.300 -0.022 0.000 0.994 221 D CA 1.461 55.438 54.000 -0.039 0.000 0.828 221 D CB -0.285 40.505 40.800 -0.016 0.000 0.963 221 D HN 0.336 nan 8.370 nan 0.000 0.450 222 I N 1.433 121.991 120.570 -0.020 0.000 2.151 222 I HA -0.325 -0.744 4.170 -7.648 0.000 0.243 222 I C 2.532 178.656 176.117 0.011 0.000 1.080 222 I CA 1.319 62.630 61.300 0.019 0.000 1.339 222 I CB -0.294 37.729 38.000 0.039 0.000 1.039 222 I HN -0.065 nan 8.210 nan 0.000 0.409 223 A N 0.445 123.247 122.820 -0.030 0.000 1.908 223 A HA -0.265 -0.534 4.320 -7.648 0.000 0.218 223 A C 1.978 179.554 177.584 -0.012 0.000 1.181 223 A CA 2.278 54.300 52.037 -0.026 0.000 0.627 223 A CB -0.626 18.335 19.000 -0.066 0.000 0.818 223 A HN 0.386 nan 8.150 nan 0.000 0.445 224 D N 0.087 120.475 120.400 -0.020 0.000 2.117 224 D HA -0.106 -0.054 4.640 -7.648 0.000 0.198 224 D C 1.372 177.677 176.300 0.008 0.000 0.982 224 D CA 1.362 55.356 54.000 -0.011 0.000 0.828 224 D CB -0.451 40.338 40.800 -0.019 0.000 0.967 224 D HN 0.389 nan 8.370 nan 0.000 0.464 225 D N 0.495 120.905 120.400 0.018 0.000 2.117 225 D HA -0.092 -0.040 4.640 -7.648 0.000 0.197 225 D C 1.982 178.305 176.300 0.039 0.000 0.987 225 D CA 0.485 54.504 54.000 0.032 0.000 0.829 225 D CB -0.305 40.523 40.800 0.046 0.000 0.961 225 D HN 0.251 nan 8.370 nan 0.000 0.460 226 L N 0.175 121.423 121.223 0.042 0.000 2.650 226 L HA 0.022 -0.227 4.340 -7.648 0.000 0.235 226 L C 0.122 177.008 176.870 0.026 0.000 1.149 226 L CA 0.118 54.981 54.840 0.038 0.000 0.887 226 L CB -0.567 41.519 42.059 0.045 0.000 1.021 226 L HN 0.019 nan 8.230 nan 0.000 0.441 227 Q N 0.702 120.517 119.800 0.025 0.000 2.423 227 Q HA -0.195 -0.444 4.340 -7.648 0.000 0.332 227 Q C -0.403 175.619 176.000 0.037 0.000 1.355 227 Q CA 0.540 56.359 55.803 0.027 0.000 0.947 227 Q CB -1.404 27.348 28.738 0.023 0.000 1.189 227 Q HN 0.514 nan 8.270 nan 0.000 0.418 228 I N 0.559 121.149 120.570 0.033 0.000 2.315 228 I HA 0.173 -0.246 4.170 -7.648 0.000 0.291 228 I C 0.471 176.618 176.117 0.050 0.000 1.006 228 I CA -0.801 60.527 61.300 0.046 0.000 1.265 228 I CB 0.813 38.833 38.000 0.034 0.000 1.387 228 I HN 0.201 nan 8.210 nan 0.000 0.475 229 H N 6.778 125.840 119.070 -0.014 0.000 2.767 229 H HA 0.216 0.183 4.556 -7.647 0.000 0.316 229 H C 0.080 175.392 175.328 -0.027 0.000 1.059 229 H CA -0.189 55.846 56.048 -0.022 0.000 1.461 229 H CB 0.625 30.374 29.762 -0.021 0.000 1.475 229 H HN 0.462 nan 8.280 nan 0.000 0.531 230 R N 5.088 125.290 120.500 -0.496 0.000 2.438 230 R HA 0.221 -0.028 4.340 -7.648 0.000 0.287 230 R C -0.727 175.376 176.300 -0.328 0.000 1.077 230 R CA -0.321 55.578 56.100 -0.335 0.000 1.034 230 R CB 0.365 30.498 30.300 -0.278 0.000 0.993 230 R HN 0.706 nan 8.270 nan 0.000 0.459 231 I N 4.600 125.100 120.570 -0.117 0.000 2.354 231 I HA 0.347 -0.072 4.170 -7.648 0.000 0.286 231 I C 0.410 176.485 176.117 -0.070 0.000 1.007 231 I CA 0.006 61.279 61.300 -0.044 0.000 1.167 231 I CB 1.494 39.494 38.000 0.000 0.000 1.320 231 I HN 0.999 nan 8.210 nan 0.000 0.458 232 G N 7.262 116.021 108.800 -0.068 0.000 2.655 232 G HA2 -0.098 -0.727 3.960 -7.648 0.000 0.680 232 G HA3 -0.098 -0.727 3.960 -7.648 0.000 0.680 232 G C -3.219 171.632 174.900 -0.081 0.000 1.302 232 G CA -1.220 43.839 45.100 -0.068 0.000 0.872 232 G HN 0.381 nan 8.290 nan 0.000 0.540 233 P HA 0.376 nan 4.420 nan 0.000 0.275 233 P C -0.050 177.196 177.300 -0.089 0.000 1.228 233 P CA -0.331 62.730 63.100 -0.065 0.000 0.786 233 P CB 0.816 32.492 31.700 -0.040 0.000 0.927 234 Q N 1.383 121.117 119.800 -0.111 0.000 2.421 234 Q HA 0.001 -0.248 4.340 -7.648 0.000 0.255 234 Q C 0.110 176.025 176.000 -0.141 0.000 1.013 234 Q CA 0.049 55.727 55.803 -0.209 0.000 0.895 234 Q CB 0.075 28.644 28.738 -0.280 0.000 1.271 234 Q HN 0.542 nan 8.270 nan 0.000 0.460 235 H N 0.246 119.258 119.070 -0.097 0.000 3.080 235 H HA -0.169 -0.204 4.556 -7.651 0.000 0.254 235 H C -0.955 174.306 175.328 -0.113 0.000 1.179 235 H CA 1.162 57.144 56.048 -0.111 0.000 1.144 235 H CB -1.063 28.633 29.762 -0.110 0.000 1.261 235 H HN 0.643 nan 8.280 nan 0.000 0.333 236 Q N -0.819 118.965 119.800 -0.027 0.000 2.337 236 Q HA 0.639 0.390 4.340 -7.648 0.000 0.266 236 Q C 1.060 177.032 176.000 -0.047 0.000 1.023 236 Q CA 0.276 56.051 55.803 -0.046 0.000 0.829 236 Q CB 2.030 30.738 28.738 -0.051 0.000 1.306 236 Q HN 0.242 nan 8.270 nan 0.000 0.449 237 A N 2.740 125.538 122.820 -0.036 0.000 1.933 237 A HA -0.143 -0.412 4.320 -7.648 0.000 0.218 237 A C 1.810 179.403 177.584 0.015 0.000 1.175 237 A CA 2.079 54.115 52.037 -0.002 0.000 0.628 237 A CB -0.904 18.114 19.000 0.029 0.000 0.814 237 A HN 0.942 nan 8.150 nan 0.000 0.444 238 G N -0.913 107.883 108.800 -0.006 0.000 2.446 238 G HA2 -0.240 -0.869 3.960 -7.648 0.000 0.217 238 G HA3 -0.240 -0.869 3.960 -7.648 0.000 0.217 238 G C 1.964 176.854 174.900 -0.017 0.000 1.168 238 G CA 1.543 46.640 45.100 -0.006 0.000 0.771 238 G HN 0.562 nan 8.290 nan 0.000 0.551 239 S N 0.276 115.950 115.700 -0.042 0.000 2.355 239 S HA -0.116 -0.234 4.470 -7.648 0.000 0.222 239 S C 2.069 176.640 174.600 -0.048 0.000 1.031 239 S CA 1.756 59.923 58.200 -0.054 0.000 0.993 239 S CB -0.386 62.768 63.200 -0.076 0.000 0.859 239 S HN 0.348 nan 8.310 nan 0.000 0.453 240 D N 1.348 121.718 120.400 -0.051 0.000 2.178 240 D HA 0.015 0.066 4.640 -7.648 0.000 0.201 240 D C 2.131 178.430 176.300 -0.001 0.000 0.980 240 D CA 1.188 55.157 54.000 -0.053 0.000 0.842 240 D CB -0.543 40.220 40.800 -0.062 0.000 0.948 240 D HN 0.492 nan 8.370 nan 0.000 0.472 241 A N 0.733 123.573 122.820 0.034 0.000 1.898 241 A HA -0.117 -0.386 4.320 -7.648 0.000 0.216 241 A C 2.110 179.741 177.584 0.078 0.000 1.181 241 A CA 0.782 52.866 52.037 0.077 0.000 0.620 241 A CB -0.615 18.453 19.000 0.113 0.000 0.819 241 A HN 0.217 nan 8.150 nan 0.000 0.442 242 L N -0.706 120.548 121.223 0.051 0.000 2.017 242 L HA -0.116 -0.365 4.340 -7.648 0.000 0.208 242 L C 2.218 179.125 176.870 0.060 0.000 1.073 242 L CA 1.945 56.816 54.840 0.051 0.000 0.745 242 L CB -0.752 41.313 42.059 0.010 0.000 0.894 242 L HN 0.336 nan 8.230 nan 0.000 0.432 243 L N -0.990 120.248 121.223 0.024 0.000 2.083 243 L HA -0.176 -0.425 4.340 -7.648 0.000 0.209 243 L C 2.330 179.232 176.870 0.053 0.000 1.083 243 L CA 2.300 57.148 54.840 0.013 0.000 0.752 243 L CB -1.035 40.994 42.059 -0.051 0.000 0.899 243 L HN 0.337 nan 8.230 nan 0.000 0.433 244 T N -0.289 114.305 114.554 0.067 0.000 2.708 244 T HA -0.169 -0.407 4.350 -7.648 0.000 0.266 244 T C 1.929 176.745 174.700 0.193 0.000 1.037 244 T CA 1.366 63.539 62.100 0.122 0.000 1.146 244 T CB -0.569 68.378 68.868 0.131 0.000 0.865 244 T HN 0.518 nan 8.240 nan 0.000 0.435 245 A N 1.980 124.922 122.820 0.203 0.000 1.873 245 A HA -0.217 -0.485 4.320 -7.648 0.000 0.218 245 A C 2.374 180.221 177.584 0.438 0.000 1.193 245 A CA 1.958 54.192 52.037 0.328 0.000 0.629 245 A CB -0.645 18.538 19.000 0.305 0.000 0.826 245 A HN 0.438 nan 8.150 nan 0.000 0.447 246 R N -0.822 119.851 120.500 0.287 0.000 2.096 246 R HA -0.026 -0.274 4.340 -7.648 0.000 0.235 246 R C 2.034 178.469 176.300 0.225 0.000 1.127 246 R CA 1.505 57.755 56.100 0.251 0.000 0.968 246 R CB -0.467 29.914 30.300 0.136 0.000 0.861 246 R HN 0.605 nan 8.270 nan 0.000 0.440 247 I N -0.066 120.615 120.570 0.185 0.000 2.226 247 I HA -0.290 -0.708 4.170 -7.648 0.000 0.245 247 I C 2.103 178.326 176.117 0.177 0.000 1.100 247 I CA 1.116 62.511 61.300 0.159 0.000 1.374 247 I CB -0.221 37.862 38.000 0.138 0.000 1.057 247 I HN 0.099 nan 8.210 nan 0.000 0.413 248 F N 1.472 121.452 119.950 0.051 0.000 2.069 248 F HA -0.283 -0.342 4.527 -7.644 0.000 0.298 248 F C 2.072 177.773 175.800 -0.164 0.000 1.113 248 F CA 1.776 59.712 58.000 -0.106 0.000 1.214 248 F CB -0.544 38.302 39.000 -0.258 0.000 0.978 248 F HN -0.091 nan 8.300 nan 0.000 0.474 249 F N 0.530 120.477 119.950 -0.006 0.000 2.234 249 F HA -0.083 -0.147 4.527 -7.651 0.000 0.299 249 F C 2.444 178.154 175.800 -0.150 0.000 1.087 249 F CA 1.450 59.369 58.000 -0.134 0.000 1.340 249 F CB -0.808 38.217 39.000 0.043 0.000 1.031 249 F HN 0.038 nan 8.300 nan 0.000 0.500 250 E N 0.832 121.076 120.200 0.074 0.000 2.072 250 E HA -0.148 -0.386 4.350 -7.648 0.000 0.191 250 E C 2.074 178.603 176.600 -0.119 0.000 0.985 250 E CA 1.222 57.615 56.400 -0.012 0.000 0.801 250 E CB -0.436 29.272 29.700 0.013 0.000 0.750 250 E HN 0.395 nan 8.360 nan 0.000 0.452 251 I N 0.215 120.733 120.570 -0.087 0.000 2.252 251 I HA -0.223 -0.642 4.170 -7.648 0.000 0.245 251 I C 2.650 178.755 176.117 -0.020 0.000 1.102 251 I CA 1.065 62.349 61.300 -0.027 0.000 1.385 251 I CB -0.200 37.894 38.000 0.156 0.000 1.064 251 I HN 0.078 nan 8.210 nan 0.000 0.414 252 R N -0.046 120.302 120.500 -0.253 0.000 2.117 252 R HA -0.232 -0.481 4.340 -7.648 0.000 0.243 252 R C 2.467 178.729 176.300 -0.062 0.000 1.143 252 R CA 2.003 57.944 56.100 -0.266 0.000 0.968 252 R CB -0.242 29.671 30.300 -0.644 0.000 0.863 252 R HN 0.346 nan 8.270 nan 0.000 0.444 253 S N -0.250 115.392 115.700 -0.097 0.000 2.362 253 S HA -0.041 -0.160 4.470 -7.648 0.000 0.221 253 S C 1.938 176.459 174.600 -0.132 0.000 1.032 253 S CA 0.583 58.739 58.200 -0.073 0.000 0.973 253 S CB -0.025 63.142 63.200 -0.055 0.000 0.849 253 S HN 0.365 nan 8.310 nan 0.000 0.465 254 R N -0.954 119.369 120.500 -0.295 0.000 2.073 254 R HA -0.001 -0.250 4.340 -7.648 0.000 0.229 254 R C 1.650 177.686 176.300 -0.440 0.000 1.120 254 R CA 1.614 57.413 56.100 -0.503 0.000 0.967 254 R CB -0.294 29.423 30.300 -0.971 0.000 0.862 254 R HN 0.539 nan 8.270 nan 0.000 0.436 255 Y N -2.646 117.627 120.300 -0.044 0.000 2.444 255 Y HA 0.202 0.163 4.550 -7.649 0.000 0.252 255 Y C 1.036 176.696 175.900 -0.400 0.000 1.091 255 Y CA -0.300 57.666 58.100 -0.223 0.000 1.276 255 Y CB 0.296 38.575 38.460 -0.302 0.000 1.170 255 Y HN -0.099 nan 8.280 nan 0.000 0.517 256 F N -0.176 119.794 119.950 0.033 0.000 2.682 256 F HA 0.243 0.182 4.527 -7.646 0.000 0.308 256 F C -0.019 175.771 175.800 -0.018 0.000 1.093 256 F CA -0.522 57.480 58.000 0.003 0.000 1.244 256 F CB 0.388 39.361 39.000 -0.045 0.000 1.052 256 F HN -0.180 nan 8.300 nan 0.000 0.573 257 D N 1.418 121.872 120.400 0.090 0.000 2.803 257 D HA -0.189 -0.137 4.640 -7.648 0.000 0.233 257 D C 1.449 177.784 176.300 0.059 0.000 1.182 257 D CA 1.322 55.352 54.000 0.050 0.000 0.726 257 D CB -0.937 39.886 40.800 0.039 0.000 0.987 257 D HN 0.681 nan 8.370 nan 0.000 0.412 258 G N -0.597 108.230 108.800 0.044 0.000 2.320 258 G HA2 -0.294 -0.922 3.960 -7.648 0.000 0.242 258 G HA3 -0.294 -0.922 3.960 -7.648 0.000 0.242 258 G C 0.311 175.229 174.900 0.029 0.000 1.033 258 G CA 0.712 45.834 45.100 0.035 0.000 0.620 258 G HN 1.034 nan 8.290 nan 0.000 0.517 259 S N 0.451 116.177 115.700 0.042 0.000 2.614 259 S HA 0.674 0.555 4.470 -7.648 0.000 0.288 259 S C -0.039 174.547 174.600 -0.023 0.000 1.137 259 S CA -0.834 57.380 58.200 0.023 0.000 0.992 259 S CB 0.615 63.854 63.200 0.064 0.000 1.026 259 S HN 0.436 nan 8.310 nan 0.000 0.486 260 I N 3.730 124.192 120.570 -0.181 0.000 2.588 260 I HA 0.151 -0.267 4.170 -7.648 0.000 0.283 260 I C 0.920 176.975 176.117 -0.104 0.000 1.119 260 I CA -0.086 60.972 61.300 -0.403 0.000 1.419 260 I CB 0.630 38.205 38.000 -0.708 0.000 1.394 260 I HN 0.745 nan 8.210 nan 0.000 0.562 261 D N 4.131 124.491 120.400 -0.067 0.000 2.487 261 D HA -0.077 -0.025 4.640 -7.648 0.000 0.243 261 D C 1.239 177.647 176.300 0.181 0.000 1.154 261 D CA 0.237 54.314 54.000 0.129 0.000 0.876 261 D CB 1.028 41.968 40.800 0.232 0.000 1.161 261 D HN 0.639 nan 8.370 nan 0.000 0.478 262 S N 4.238 120.044 115.700 0.177 0.000 2.453 262 S HA -0.121 -0.240 4.470 -7.648 0.000 0.231 262 S C 1.516 176.211 174.600 0.157 0.000 1.005 262 S CA 0.425 58.735 58.200 0.183 0.000 0.949 262 S CB 0.005 63.281 63.200 0.127 0.000 0.774 262 S HN 0.540 nan 8.310 nan 0.000 0.510 263 R N 0.209 120.802 120.500 0.156 0.000 2.293 263 R HA 0.179 -0.069 4.340 -7.648 0.000 0.219 263 R C 1.684 178.089 176.300 0.175 0.000 1.091 263 R CA 1.294 57.481 56.100 0.145 0.000 1.004 263 R CB -0.435 29.954 30.300 0.149 0.000 0.865 263 R HN 0.496 nan 8.270 nan 0.000 0.469 264 M N 0.054 119.797 119.600 0.237 0.000 2.428 264 M HA 0.079 -0.030 4.480 -7.648 0.000 0.239 264 M C -0.186 176.234 176.300 0.201 0.000 1.121 264 M CA -0.227 55.252 55.300 0.297 0.000 1.019 264 M CB 0.429 33.267 32.600 0.397 0.000 1.485 264 M HN -0.016 nan 8.290 nan 0.000 0.484 265 L N 2.290 123.577 121.223 0.106 0.000 2.490 265 L HA 0.042 -0.207 4.340 -7.648 0.000 0.274 265 L C 0.406 177.204 176.870 -0.119 0.000 1.201 265 L CA 0.807 55.552 54.840 -0.159 0.000 0.869 265 L CB -0.194 41.770 42.059 -0.158 0.000 1.123 265 L HN 0.413 nan 8.230 nan 0.000 0.484 266 N N 1.420 120.022 118.700 -0.164 0.000 2.714 266 N HA -0.194 -0.042 4.740 -7.648 0.000 0.250 266 N C -0.673 174.849 175.510 0.020 0.000 1.117 266 N CA 0.700 53.706 53.050 -0.072 0.000 0.719 266 N CB -0.975 37.471 38.487 -0.070 0.000 1.081 266 N HN 0.539 nan 8.380 nan 0.000 0.557 267 Q N 0.381 120.096 119.800 -0.142 0.000 2.314 267 Q HA 0.431 0.182 4.340 -7.648 0.000 0.259 267 Q C 0.354 176.177 176.000 -0.294 0.000 0.951 267 Q CA -0.145 55.422 55.803 -0.393 0.000 0.909 267 Q CB 1.282 29.364 28.738 -1.093 0.000 1.236 267 Q HN 0.341 nan 8.270 nan 0.000 0.444 268 L N 2.963 124.156 121.223 -0.049 0.000 2.295 268 L HA 0.337 0.088 4.340 -7.648 0.000 0.285 268 L C -0.097 176.866 176.870 0.156 0.000 1.035 268 L CA -1.139 53.785 54.840 0.141 0.000 0.806 268 L CB 0.547 42.794 42.059 0.312 0.000 1.214 268 L HN 0.553 nan 8.230 nan 0.000 0.426 269 Y N 2.410 122.768 120.300 0.097 0.000 2.526 269 Y HA 0.284 0.245 4.550 -7.649 0.000 0.330 269 Y C 1.238 177.141 175.900 0.005 0.000 1.156 269 Y CA 0.947 59.090 58.100 0.072 0.000 1.419 269 Y CB 0.839 39.218 38.460 -0.135 0.000 1.250 269 Y HN 0.835 nan 8.280 nan 0.000 0.540 270 G N 4.892 113.306 108.800 -0.644 0.000 2.153 270 G HA2 -0.248 -0.877 3.960 -7.648 0.000 0.252 270 G HA3 -0.248 -0.877 3.960 -7.648 0.000 0.252 270 G C -0.522 174.293 174.900 -0.142 0.000 0.994 270 G CA 0.478 45.278 45.100 -0.499 0.000 0.698 270 G HN 0.693 nan 8.290 nan 0.000 0.521 271 L N 0.000 121.105 121.223 -0.197 0.000 2.949 271 L HA 0.000 -0.249 4.340 -7.648 0.000 0.249 271 L CA 0.000 54.572 54.840 -0.447 0.000 0.813 271 L CB 0.000 41.795 42.059 -0.440 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502