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 1gye_1_B DATA FIRST_RESID 32 DATA SEQUENCE KQVDVHDPVM TREGATWYLF STGPGITIYS SKDRVNWRYS DRAFATEPTW DATA SEQUENCE AKRVSPSFDG HLWAPDIYQH KGLFYLYYSV SAFGKNTSAI GVTVNKTLNP DATA SEQUENCE ASPDYRWEDK GIVIESVPQR DLWNAIAPAI IADDHGQVWM SFGSFWGGLK DATA SEQUENCE LFKLNDDLTR PAEPQEWHSI AKLERSVLMD DSQAGSAQIE APFILRKGDY DATA SEQUENCE YYLFASWGLC CRKGDSTYHL VVGRSKQVTG PYLDKTGRDM NQGGGSLLIK DATA SEQUENCE GNKRWVGLGH NSAYTWDGKD YLVLHAYEAA DNYLQKLKIL NLHWDGEGWP DATA SEQUENCE QVDEKELDSY ISQRL 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.612 176.600 0.019 0.000 0.988 32 K CA 0.000 56.297 56.287 0.017 0.000 0.838 32 K CB 0.000 32.512 32.500 0.020 0.000 1.064 33 Q N 0.947 120.765 119.800 0.029 0.000 2.354 33 Q HA 0.258 4.598 4.340 0.000 0.000 0.244 33 Q C -0.117 175.888 176.000 0.007 0.000 0.969 33 Q CA -0.566 55.255 55.803 0.030 0.000 0.885 33 Q CB 1.228 30.010 28.738 0.073 0.000 1.241 33 Q HN 0.252 nan 8.270 nan 0.000 0.461 34 V N 3.463 123.358 119.914 -0.033 0.000 2.479 34 V HA -0.047 4.073 4.120 0.000 0.000 0.281 34 V C 0.261 176.291 176.094 -0.106 0.000 1.031 34 V CA -0.004 62.203 62.300 -0.155 0.000 1.038 34 V CB 0.284 31.869 31.823 -0.397 0.000 0.981 34 V HN 0.749 nan 8.190 nan 0.000 0.478 35 D N 5.883 126.249 120.400 -0.057 0.000 2.316 35 D HA 0.400 5.041 4.640 0.000 0.000 0.245 35 D C -0.285 176.028 176.300 0.020 0.000 1.171 35 D CA -0.187 53.817 54.000 0.008 0.000 0.856 35 D CB 1.938 42.771 40.800 0.055 0.000 1.090 35 D HN 0.398 nan 8.370 nan 0.000 0.476 36 V N -0.302 119.621 119.914 0.015 0.000 3.130 36 V HA 0.586 4.706 4.120 0.000 0.000 0.310 36 V C -1.177 174.949 176.094 0.054 0.000 1.158 36 V CA -0.847 61.496 62.300 0.072 0.000 1.029 36 V CB 2.441 34.285 31.823 0.036 0.000 1.057 36 V HN 0.776 nan 8.190 nan 0.000 0.436 37 H N 1.237 120.285 119.070 -0.035 0.000 2.679 37 H HA 0.380 4.936 4.556 0.000 0.000 0.360 37 H C -0.981 174.382 175.328 0.058 0.000 1.105 37 H CA 0.503 56.451 56.048 -0.167 0.000 1.196 37 H CB 1.997 31.601 29.762 -0.264 0.000 1.636 37 H HN 1.080 nan 8.280 nan 0.000 0.531 38 D N 2.010 122.513 120.400 0.173 0.000 2.699 38 D HA -0.126 4.514 4.640 0.000 0.000 0.239 38 D C -2.430 173.885 176.300 0.025 0.000 1.136 38 D CA 0.069 53.952 54.000 -0.196 0.000 0.668 38 D CB -1.014 39.435 40.800 -0.585 0.000 1.060 38 D HN 0.402 nan 8.370 nan 0.000 0.429 39 P HA 0.181 nan 4.420 nan 0.000 0.271 39 P C 0.309 177.760 177.300 0.252 0.000 1.218 39 P CA -0.198 63.007 63.100 0.176 0.000 0.780 39 P CB 1.538 33.297 31.700 0.098 0.000 0.901 40 V N -0.247 119.889 119.914 0.369 0.000 3.141 40 V HA 0.756 4.877 4.120 0.000 0.000 0.312 40 V C -0.398 176.027 176.094 0.553 0.000 1.157 40 V CA -1.162 61.440 62.300 0.503 0.000 1.041 40 V CB 2.258 34.415 31.823 0.557 0.000 1.071 40 V HN 0.417 nan 8.190 nan 0.000 0.441 41 M N 1.114 121.034 119.600 0.533 0.000 2.531 41 M HA 0.724 5.204 4.480 0.000 0.000 0.286 41 M C -0.714 175.765 176.300 0.299 0.000 1.232 41 M CA -0.195 55.363 55.300 0.430 0.000 0.877 41 M CB 2.778 35.607 32.600 0.381 0.000 1.726 41 M HN 0.995 nan 8.290 nan 0.000 0.463 42 T N 0.408 115.266 114.554 0.508 0.000 2.816 42 T HA 0.647 4.997 4.350 0.000 0.000 0.299 42 T C -1.947 173.016 174.700 0.439 0.000 1.230 42 T CA -0.698 61.689 62.100 0.479 0.000 1.007 42 T CB 2.369 71.557 68.868 0.533 0.000 1.289 42 T HN 0.745 nan 8.240 nan 0.000 0.508 43 R N 1.538 122.218 120.500 0.300 0.000 2.561 43 R HA 0.584 4.924 4.340 0.000 0.000 0.297 43 R C -1.255 175.128 176.300 0.138 0.000 0.969 43 R CA -0.550 55.564 56.100 0.023 0.000 0.879 43 R CB 1.408 31.401 30.300 -0.511 0.000 1.178 43 R HN 0.632 nan 8.270 nan 0.000 0.445 44 E N 3.487 123.772 120.200 0.142 0.000 2.191 44 E HA 0.360 4.710 4.350 0.000 0.000 0.263 44 E C 0.120 176.738 176.600 0.031 0.000 0.881 44 E CA 0.081 56.586 56.400 0.175 0.000 0.757 44 E CB 1.410 31.230 29.700 0.200 0.000 1.147 44 E HN 0.885 nan 8.360 nan 0.000 0.414 45 G N 3.779 112.575 108.800 -0.007 0.000 2.634 45 G HA2 -0.431 3.530 3.960 0.000 0.000 0.318 45 G HA3 -0.431 3.530 3.960 0.000 0.000 0.318 45 G C 0.738 175.526 174.900 -0.188 0.000 1.207 45 G CA 0.567 45.627 45.100 -0.067 0.000 0.987 45 G HN 0.867 nan 8.290 nan 0.000 0.547 46 A N -0.572 122.125 122.820 -0.206 0.000 2.348 46 A HA 0.620 4.940 4.320 0.000 0.000 0.224 46 A C 0.954 178.270 177.584 -0.446 0.000 1.227 46 A CA 1.717 53.577 52.037 -0.295 0.000 0.885 46 A CB 0.194 19.085 19.000 -0.181 0.000 0.933 46 A HN 1.107 nan 8.150 nan 0.000 0.506 47 T N 0.063 114.344 114.554 -0.454 0.000 2.829 47 T HA 0.455 4.806 4.350 0.000 0.000 0.280 47 T C -0.841 173.476 174.700 -0.639 0.000 0.999 47 T CA -0.311 61.473 62.100 -0.527 0.000 0.983 47 T CB 0.704 69.320 68.868 -0.420 0.000 0.968 47 T HN 0.394 nan 8.240 nan 0.000 0.446 48 W N 1.780 122.820 121.300 -0.433 0.000 2.381 48 W HA 0.638 5.299 4.660 0.000 0.000 0.329 48 W C -0.630 175.710 176.519 -0.297 0.000 1.157 48 W CA -0.770 56.396 57.345 -0.299 0.000 1.240 48 W CB 0.483 29.759 29.460 -0.307 0.000 1.199 48 W HN 0.566 nan 8.180 nan 0.000 0.579 49 Y N 2.222 122.774 120.300 0.421 0.000 2.442 49 Y HA 0.530 5.080 4.550 0.000 0.000 0.344 49 Y C -0.684 175.384 175.900 0.280 0.000 0.976 49 Y CA -1.361 56.911 58.100 0.287 0.000 1.040 49 Y CB 1.793 40.339 38.460 0.144 0.000 1.228 49 Y HN 0.194 nan 8.280 nan 0.000 0.451 50 L N 4.095 125.416 121.223 0.163 0.000 2.362 50 L HA 0.705 5.045 4.340 0.000 0.000 0.275 50 L C -2.028 174.801 176.870 -0.068 0.000 0.998 50 L CA -0.908 53.959 54.840 0.044 0.000 0.820 50 L CB 0.600 42.387 42.059 -0.454 0.000 1.270 50 L HN 0.374 nan 8.230 nan 0.000 0.415 51 F N 3.065 123.146 119.950 0.219 0.000 2.482 51 F HA 0.732 5.260 4.527 0.000 0.000 0.331 51 F C 0.449 176.368 175.800 0.198 0.000 1.115 51 F CA -0.464 57.658 58.000 0.205 0.000 0.955 51 F CB 2.118 41.255 39.000 0.228 0.000 1.136 51 F HN 0.515 nan 8.300 nan 0.000 0.452 52 S N 0.984 116.880 115.700 0.326 0.000 2.568 52 S HA 0.511 4.981 4.470 0.000 0.000 0.293 52 S C -0.519 174.243 174.600 0.271 0.000 1.089 52 S CA -0.569 57.797 58.200 0.277 0.000 0.945 52 S CB 1.213 64.579 63.200 0.276 0.000 1.077 52 S HN 0.601 nan 8.310 nan 0.000 0.485 53 T N 3.113 117.823 114.554 0.260 0.000 2.891 53 T HA 0.469 4.819 4.350 0.000 0.000 0.296 53 T C 0.489 175.343 174.700 0.258 0.000 1.025 53 T CA 1.226 63.492 62.100 0.277 0.000 1.149 53 T CB -0.334 68.663 68.868 0.215 0.000 1.007 53 T HN 1.138 nan 8.240 nan 0.000 0.528 54 G N 4.326 113.301 108.800 0.293 0.000 2.320 54 G HA2 0.373 4.334 3.960 0.000 0.000 0.297 54 G HA3 0.373 4.334 3.960 0.000 0.000 0.297 54 G C -3.441 171.521 174.900 0.104 0.000 1.344 54 G CA -1.221 44.050 45.100 0.286 0.000 0.851 54 G HN 0.414 nan 8.290 nan 0.000 0.567 55 P HA 0.280 nan 4.420 nan 0.000 0.260 55 P C 1.108 178.363 177.300 -0.075 0.000 1.185 55 P CA 1.936 64.857 63.100 -0.298 0.000 0.763 55 P CB 0.655 32.158 31.700 -0.328 0.000 0.776 56 G N 4.266 113.034 108.800 -0.054 0.000 2.225 56 G HA2 -0.289 3.672 3.960 0.000 0.000 0.272 56 G HA3 -0.289 3.672 3.960 0.000 0.000 0.272 56 G C 0.318 175.259 174.900 0.067 0.000 0.996 56 G CA -0.015 45.100 45.100 0.025 0.000 0.710 56 G HN 0.633 nan 8.290 nan 0.000 0.522 57 I N -0.797 119.817 120.570 0.072 0.000 8.102 57 I HA -0.160 4.010 4.170 0.000 0.000 0.126 57 I C 0.689 176.845 176.117 0.064 0.000 1.850 57 I CA 1.061 62.431 61.300 0.117 0.000 2.038 57 I CB -2.467 35.621 38.000 0.146 0.000 3.769 57 I HN 0.328 nan 8.210 nan 0.000 0.169 58 T N 7.710 122.305 114.554 0.067 0.000 2.870 58 T HA 0.603 4.953 4.350 0.000 0.000 0.300 58 T C 0.614 175.188 174.700 -0.209 0.000 0.989 58 T CA -0.269 61.797 62.100 -0.056 0.000 1.139 58 T CB 0.974 69.828 68.868 -0.023 0.000 0.920 58 T HN 0.355 nan 8.240 nan 0.000 0.537 59 I N 2.895 123.207 120.570 -0.430 0.000 2.465 59 I HA 0.482 4.653 4.170 0.000 0.000 0.291 59 I C -0.878 174.872 176.117 -0.611 0.000 1.014 59 I CA -1.082 59.908 61.300 -0.517 0.000 1.093 59 I CB 1.431 39.166 38.000 -0.440 0.000 1.267 59 I HN 0.570 nan 8.210 nan 0.000 0.431 60 Y N 2.614 122.819 120.300 -0.159 0.000 2.598 60 Y HA 0.654 5.204 4.550 0.000 0.000 0.340 60 Y C 0.271 176.274 175.900 0.170 0.000 1.038 60 Y CA -0.759 57.348 58.100 0.012 0.000 1.100 60 Y CB 2.208 40.680 38.460 0.020 0.000 1.281 60 Y HN 0.564 nan 8.280 nan 0.000 0.488 61 S N -0.012 115.937 115.700 0.415 0.000 2.570 61 S HA 0.854 5.324 4.470 0.000 0.000 0.286 61 S C -0.890 173.762 174.600 0.086 0.000 1.099 61 S CA -0.788 57.511 58.200 0.164 0.000 0.913 61 S CB 2.035 65.066 63.200 -0.283 0.000 1.085 61 S HN 0.653 nan 8.310 nan 0.000 0.480 62 S N -0.042 115.468 115.700 -0.316 0.000 2.579 62 S HA 0.528 4.998 4.470 0.000 0.000 0.272 62 S C -0.590 173.803 174.600 -0.346 0.000 1.141 62 S CA -0.814 57.014 58.200 -0.620 0.000 0.843 62 S CB 1.407 63.582 63.200 -1.709 0.000 1.122 62 S HN 0.741 nan 8.310 nan 0.000 0.468 63 K N 1.036 121.278 120.400 -0.264 0.000 2.358 63 K HA 0.196 4.516 4.320 0.000 0.000 0.200 63 K C -0.443 176.162 176.600 0.008 0.000 1.030 63 K CA 0.255 56.461 56.287 -0.134 0.000 1.097 63 K CB 0.383 32.792 32.500 -0.151 0.000 0.862 63 K HN 0.721 nan 8.250 nan 0.000 0.534 64 D N -0.511 119.821 120.400 -0.115 0.000 2.567 64 D HA 0.079 4.719 4.640 0.000 0.000 0.268 64 D C 0.289 176.333 176.300 -0.427 0.000 1.448 64 D CA -0.413 53.489 54.000 -0.163 0.000 0.811 64 D CB 0.098 40.800 40.800 -0.163 0.000 1.192 64 D HN -0.046 nan 8.370 nan 0.000 0.488 65 R N -0.812 119.229 120.500 -0.766 0.000 4.010 65 R HA -0.184 4.157 4.340 0.000 0.000 0.409 65 R C 0.554 176.686 176.300 -0.279 0.000 1.120 65 R CA 1.216 56.867 56.100 -0.747 0.000 1.244 65 R CB -2.145 27.691 30.300 -0.774 0.000 1.799 65 R HN 0.301 nan 8.270 nan 0.000 0.559 66 V N -0.051 119.618 119.914 -0.409 0.000 2.854 66 V HA 0.064 4.184 4.120 0.000 0.000 0.236 66 V C 0.677 176.591 176.094 -0.300 0.000 1.157 66 V CA 0.778 62.959 62.300 -0.197 0.000 1.187 66 V CB 0.114 31.827 31.823 -0.183 0.000 0.949 66 V HN 0.209 nan 8.190 nan 0.000 0.488 67 N N 0.401 118.827 118.700 -0.457 0.000 2.426 67 N HA 0.266 5.006 4.740 0.000 0.000 0.257 67 N C -1.659 173.595 175.510 -0.426 0.000 1.002 67 N CA -0.078 52.788 53.050 -0.307 0.000 0.942 67 N CB 1.038 39.407 38.487 -0.196 0.000 1.112 67 N HN 0.341 nan 8.380 nan 0.000 0.499 68 W N 2.125 123.398 121.300 -0.044 0.000 2.600 68 W HA 0.383 5.043 4.660 0.000 0.000 0.325 68 W C 0.409 176.962 176.519 0.056 0.000 1.034 68 W CA -1.040 56.296 57.345 -0.015 0.000 1.226 68 W CB 1.288 30.694 29.460 -0.090 0.000 1.379 68 W HN 0.262 nan 8.180 nan 0.000 0.466 69 R N 1.766 122.451 120.500 0.309 0.000 2.540 69 R HA 0.521 4.861 4.340 0.000 0.000 0.287 69 R C -0.718 175.826 176.300 0.406 0.000 0.980 69 R CA -1.075 55.198 56.100 0.289 0.000 0.966 69 R CB 1.077 31.468 30.300 0.150 0.000 1.106 69 R HN 0.490 nan 8.270 nan 0.000 0.480 70 Y N 1.621 122.081 120.300 0.267 0.000 2.717 70 Y HA -0.100 4.451 4.550 0.000 0.000 0.330 70 Y C 1.033 176.961 175.900 0.046 0.000 1.217 70 Y CA 1.039 59.214 58.100 0.124 0.000 1.506 70 Y CB 1.202 39.694 38.460 0.054 0.000 1.268 70 Y HN 0.895 nan 8.280 nan 0.000 0.561 71 S N 2.364 117.723 115.700 -0.570 0.000 2.517 71 S HA 0.165 4.635 4.470 0.000 0.000 0.228 71 S C -0.382 173.845 174.600 -0.623 0.000 1.060 71 S CA 0.880 58.835 58.200 -0.408 0.000 0.937 71 S CB 0.000 63.121 63.200 -0.132 0.000 0.840 71 S HN 0.870 nan 8.310 nan 0.000 0.546 72 D N -0.914 118.942 120.400 -0.906 0.000 2.764 72 D HA 0.284 4.924 4.640 0.000 0.000 0.293 72 D C -1.846 174.233 176.300 -0.368 0.000 1.287 72 D CA -0.562 53.131 54.000 -0.511 0.000 0.768 72 D CB 0.939 41.707 40.800 -0.053 0.000 1.288 72 D HN 0.421 nan 8.370 nan 0.000 0.426 73 R N 0.833 121.319 120.500 -0.024 0.000 2.393 73 R HA 0.836 5.176 4.340 0.000 0.000 0.310 73 R C 0.521 176.815 176.300 -0.010 0.000 0.968 73 R CA -0.522 55.592 56.100 0.024 0.000 0.867 73 R CB 1.673 32.034 30.300 0.101 0.000 1.124 73 R HN 0.309 nan 8.270 nan 0.000 0.450 74 A N 3.765 126.494 122.820 -0.150 0.000 1.873 74 A HA -0.108 4.212 4.320 0.000 0.000 0.218 74 A C 0.170 177.495 177.584 -0.431 0.000 1.193 74 A CA 0.989 52.683 52.037 -0.573 0.000 0.629 74 A CB -0.471 18.035 19.000 -0.824 0.000 0.826 74 A HN 0.602 nan 8.150 nan 0.000 0.447 75 F N -1.621 118.185 119.950 -0.241 0.000 2.404 75 F HA 0.567 5.094 4.527 0.000 0.000 0.354 75 F C 1.360 177.119 175.800 -0.070 0.000 1.122 75 F CA -0.470 57.440 58.000 -0.150 0.000 1.080 75 F CB 1.269 40.144 39.000 -0.209 0.000 1.131 75 F HN 0.203 nan 8.300 nan 0.000 0.471 76 A N 2.264 125.155 122.820 0.118 0.000 1.940 76 A HA -0.213 4.107 4.320 0.000 0.000 0.221 76 A C 1.787 179.422 177.584 0.084 0.000 1.190 76 A CA 2.980 55.075 52.037 0.096 0.000 0.647 76 A CB -0.871 18.175 19.000 0.077 0.000 0.821 76 A HN 0.831 nan 8.150 nan 0.000 0.457 77 T N -3.934 110.681 114.554 0.103 0.000 3.216 77 T HA 0.428 4.778 4.350 0.000 0.000 0.167 77 T C 0.309 175.029 174.700 0.034 0.000 0.905 77 T CA 0.244 62.374 62.100 0.049 0.000 1.042 77 T CB 0.088 68.978 68.868 0.036 0.000 1.787 77 T HN 0.638 nan 8.240 nan 0.000 0.355 78 E N 1.320 121.521 120.200 0.001 0.000 2.456 78 E HA 0.608 4.958 4.350 0.000 0.000 0.276 78 E C -3.296 173.067 176.600 -0.396 0.000 0.981 78 E CA -2.568 53.706 56.400 -0.210 0.000 0.814 78 E CB 0.981 30.674 29.700 -0.011 0.000 1.382 78 E HN 0.154 nan 8.360 nan 0.000 0.459 79 P HA 0.018 nan 4.420 nan 0.000 0.269 79 P C 0.789 177.766 177.300 -0.539 0.000 1.209 79 P CA 0.060 62.663 63.100 -0.829 0.000 0.776 79 P CB 0.612 31.420 31.700 -1.487 0.000 0.876 80 T N -1.736 112.702 114.554 -0.193 0.000 2.929 80 T HA -0.130 4.220 4.350 0.000 0.000 0.271 80 T C 1.056 175.727 174.700 -0.048 0.000 1.085 80 T CA 0.792 62.862 62.100 -0.050 0.000 1.125 80 T CB -0.657 68.270 68.868 0.098 0.000 0.874 80 T HN 0.643 nan 8.240 nan 0.000 0.494 81 W N 0.429 121.685 121.300 -0.072 0.000 3.177 81 W HA 0.682 5.342 4.660 0.000 0.000 0.309 81 W C 1.802 178.223 176.519 -0.162 0.000 1.224 81 W CA -0.208 57.087 57.345 -0.084 0.000 1.718 81 W CB -0.569 28.863 29.460 -0.047 0.000 1.078 81 W HN 0.299 nan 8.180 nan 0.000 0.618 82 A N 2.764 125.161 122.820 -0.705 0.000 1.873 82 A HA -0.244 4.076 4.320 0.000 0.000 0.218 82 A C 2.107 179.411 177.584 -0.467 0.000 1.193 82 A CA 2.118 53.597 52.037 -0.929 0.000 0.629 82 A CB -0.806 17.282 19.000 -1.520 0.000 0.826 82 A HN 0.240 nan 8.150 nan 0.000 0.447 83 K N -1.113 119.128 120.400 -0.264 0.000 2.362 83 K HA -0.070 4.251 4.320 0.000 0.000 0.200 83 K C 2.246 178.834 176.600 -0.020 0.000 1.046 83 K CA 0.612 56.852 56.287 -0.080 0.000 0.952 83 K CB -0.116 32.379 32.500 -0.009 0.000 0.753 83 K HN 0.384 nan 8.250 nan 0.000 0.466 84 R N 1.103 121.605 120.500 0.004 0.000 2.062 84 R HA -0.076 4.264 4.340 0.000 0.000 0.229 84 R C 2.020 178.345 176.300 0.043 0.000 1.128 84 R CA 1.121 57.246 56.100 0.043 0.000 0.960 84 R CB -0.256 30.093 30.300 0.082 0.000 0.855 84 R HN -0.026 nan 8.270 nan 0.000 0.432 85 V N 0.185 120.143 119.914 0.072 0.000 2.358 85 V HA -0.109 4.011 4.120 0.000 0.000 0.246 85 V C 1.172 177.270 176.094 0.008 0.000 1.047 85 V CA 1.756 64.091 62.300 0.058 0.000 1.035 85 V CB -0.158 31.760 31.823 0.159 0.000 0.658 85 V HN 0.430 nan 8.190 nan 0.000 0.452 86 S N -0.605 115.081 115.700 -0.024 0.000 2.652 86 S HA 0.390 4.860 4.470 0.000 0.000 0.252 86 S C -2.006 172.630 174.600 0.058 0.000 1.219 86 S CA -1.142 57.065 58.200 0.011 0.000 1.151 86 S CB 1.719 64.925 63.200 0.010 0.000 1.080 86 S HN 0.108 nan 8.310 nan 0.000 0.481 87 P HA -0.085 nan 4.420 nan 0.000 0.220 87 P C 1.487 178.842 177.300 0.092 0.000 1.148 87 P CA 1.121 64.260 63.100 0.064 0.000 0.803 87 P CB -0.031 31.696 31.700 0.045 0.000 0.782 88 S N -1.886 113.876 115.700 0.103 0.000 2.489 88 S HA -0.051 4.419 4.470 0.000 0.000 0.228 88 S C 0.665 175.339 174.600 0.124 0.000 0.995 88 S CA -0.417 57.844 58.200 0.101 0.000 0.934 88 S CB -1.462 61.797 63.200 0.099 0.000 0.771 88 S HN -0.022 nan 8.310 nan 0.000 0.522 89 F N 4.732 124.675 119.950 -0.012 0.000 2.369 89 F HA -0.097 4.431 4.527 0.000 0.000 0.425 89 F C 0.617 176.415 175.800 -0.004 0.000 0.929 89 F CA 0.066 58.044 58.000 -0.036 0.000 1.127 89 F CB 0.290 39.230 39.000 -0.099 0.000 0.883 89 F HN 0.312 nan 8.300 nan 0.000 0.528 90 D N 2.402 122.418 120.400 -0.641 0.000 2.369 90 D HA 0.280 4.920 4.640 0.000 0.000 0.211 90 D C 1.508 177.463 176.300 -0.576 0.000 1.077 90 D CA 0.525 54.281 54.000 -0.408 0.000 0.842 90 D CB 0.281 41.012 40.800 -0.115 0.000 0.947 90 D HN 0.819 nan 8.370 nan 0.000 0.509 91 G N -0.129 107.833 108.800 -1.396 0.000 2.213 91 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 91 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 91 G C -0.104 174.431 174.900 -0.609 0.000 0.992 91 G CA -0.327 44.286 45.100 -0.811 0.000 0.632 91 G HN 0.513 nan 8.290 nan 0.000 0.511 92 H N 0.936 119.707 119.070 -0.498 0.000 2.723 92 H HA 0.490 5.046 4.556 0.000 0.000 0.294 92 H C 0.651 176.074 175.328 0.159 0.000 1.079 92 H CA -0.131 55.884 56.048 -0.056 0.000 1.411 92 H CB 0.864 30.669 29.762 0.072 0.000 1.439 92 H HN 0.213 nan 8.280 nan 0.000 0.474 93 L N 2.873 124.281 121.223 0.308 0.000 2.399 93 L HA 0.188 4.528 4.340 0.000 0.000 0.266 93 L C -0.279 176.938 176.870 0.579 0.000 1.114 93 L CA -0.601 54.442 54.840 0.339 0.000 0.804 93 L CB 0.726 42.884 42.059 0.165 0.000 1.146 93 L HN 0.429 nan 8.230 nan 0.000 0.451 94 W N 0.611 122.089 121.300 0.298 0.000 2.627 94 W HA 0.574 5.234 4.660 0.000 0.000 0.339 94 W C 0.197 176.898 176.519 0.303 0.000 1.058 94 W CA -1.536 55.977 57.345 0.280 0.000 1.223 94 W CB 1.059 30.695 29.460 0.294 0.000 1.389 94 W HN 0.676 nan 8.180 nan 0.000 0.541 95 A N 2.772 125.877 122.820 0.475 0.000 2.303 95 A HA -0.144 4.176 4.320 0.000 0.000 0.286 95 A C -2.197 175.644 177.584 0.428 0.000 1.429 95 A CA -0.087 52.171 52.037 0.369 0.000 0.738 95 A CB -1.915 17.417 19.000 0.553 0.000 1.149 95 A HN 0.239 nan 8.150 nan 0.000 0.364 96 P HA 0.488 nan 4.420 nan 0.000 0.274 96 P C -0.346 177.192 177.300 0.397 0.000 1.246 96 P CA 0.148 63.488 63.100 0.400 0.000 0.795 96 P CB 0.907 32.829 31.700 0.371 0.000 1.006 97 D N -0.059 120.574 120.400 0.389 0.000 2.879 97 D HA 0.476 5.116 4.640 0.000 0.000 0.236 97 D C -1.512 175.004 176.300 0.361 0.000 1.171 97 D CA -0.569 53.667 54.000 0.393 0.000 0.868 97 D CB 1.073 42.085 40.800 0.353 0.000 1.598 97 D HN 0.076 nan 8.370 nan 0.000 0.497 98 I N 3.930 124.689 120.570 0.314 0.000 2.354 98 I HA 0.533 4.704 4.170 0.000 0.000 0.292 98 I C -1.971 174.446 176.117 0.501 0.000 0.989 98 I CA -0.575 60.864 61.300 0.232 0.000 1.188 98 I CB 0.887 38.780 38.000 -0.178 0.000 1.342 98 I HN 0.365 nan 8.210 nan 0.000 0.457 99 Y N 6.136 126.667 120.300 0.386 0.000 2.457 99 Y HA 0.540 5.090 4.550 0.000 0.000 0.343 99 Y C -1.122 174.970 175.900 0.320 0.000 0.994 99 Y CA -0.577 57.730 58.100 0.346 0.000 1.031 99 Y CB 1.701 40.344 38.460 0.305 0.000 1.246 99 Y HN 0.551 nan 8.280 nan 0.000 0.449 100 Q N 4.586 124.139 119.800 -0.411 0.000 2.316 100 Q HA 0.349 4.689 4.340 0.000 0.000 0.264 100 Q C -1.703 174.082 176.000 -0.359 0.000 0.987 100 Q CA -0.804 54.792 55.803 -0.345 0.000 0.852 100 Q CB 2.254 30.802 28.738 -0.316 0.000 1.287 100 Q HN 0.800 nan 8.270 nan 0.000 0.448 101 H N 1.572 120.511 119.070 -0.217 0.000 3.188 101 H HA 0.142 4.699 4.556 0.000 0.000 0.325 101 H C -1.238 174.089 175.328 -0.001 0.000 1.033 101 H CA -0.406 55.575 56.048 -0.112 0.000 1.443 101 H CB 0.595 30.312 29.762 -0.075 0.000 1.968 101 H HN 0.606 nan 8.280 nan 0.000 0.449 102 K N 4.107 124.297 120.400 -0.350 0.000 3.257 102 K HA -0.218 4.102 4.320 0.000 0.000 0.270 102 K C 0.939 177.481 176.600 -0.097 0.000 0.984 102 K CA 0.975 57.123 56.287 -0.233 0.000 0.739 102 K CB -1.612 30.747 32.500 -0.235 0.000 1.351 102 K HN 1.224 nan 8.250 nan 0.000 0.463 103 G N -0.615 108.106 108.800 -0.133 0.000 2.189 103 G HA2 -0.327 3.634 3.960 0.000 0.000 0.267 103 G HA3 -0.327 3.634 3.960 0.000 0.000 0.267 103 G C 0.165 174.954 174.900 -0.185 0.000 0.975 103 G CA 0.820 45.835 45.100 -0.142 0.000 0.644 103 G HN 0.311 nan 8.290 nan 0.000 0.537 104 L N -1.085 120.054 121.223 -0.140 0.000 2.332 104 L HA 0.785 5.125 4.340 0.000 0.000 0.269 104 L C -0.095 176.608 176.870 -0.279 0.000 1.016 104 L CA -1.306 53.454 54.840 -0.134 0.000 0.809 104 L CB 1.313 43.360 42.059 -0.020 0.000 1.280 104 L HN -0.033 nan 8.230 nan 0.000 0.447 105 F N 0.533 120.483 119.950 -0.001 0.000 2.361 105 F HA 0.359 4.887 4.527 0.000 0.000 0.364 105 F C -0.585 175.298 175.800 0.139 0.000 1.117 105 F CA -0.353 57.707 58.000 0.100 0.000 1.071 105 F CB 0.644 39.645 39.000 0.001 0.000 1.188 105 F HN 0.156 nan 8.300 nan 0.000 0.464 106 Y N 4.359 124.846 120.300 0.313 0.000 2.385 106 Y HA 0.418 4.968 4.550 0.000 0.000 0.341 106 Y C -0.345 175.678 175.900 0.204 0.000 0.965 106 Y CA -0.880 57.344 58.100 0.208 0.000 1.180 106 Y CB 1.212 39.798 38.460 0.210 0.000 1.139 106 Y HN 0.399 nan 8.280 nan 0.000 0.502 107 L N 5.795 127.166 121.223 0.247 0.000 2.283 107 L HA 0.481 4.821 4.340 0.000 0.000 0.281 107 L C -1.451 175.482 176.870 0.105 0.000 1.033 107 L CA -0.666 54.252 54.840 0.129 0.000 0.848 107 L CB -0.353 41.635 42.059 -0.118 0.000 1.226 107 L HN 0.390 nan 8.230 nan 0.000 0.429 108 Y N 5.046 125.500 120.300 0.258 0.000 2.336 108 Y HA 0.482 5.032 4.550 0.000 0.000 0.331 108 Y C -0.148 175.913 175.900 0.270 0.000 1.211 108 Y CA 0.317 58.526 58.100 0.181 0.000 1.346 108 Y CB 0.756 39.285 38.460 0.115 0.000 1.271 108 Y HN 0.621 nan 8.280 nan 0.000 0.538 109 Y N -2.589 117.917 120.300 0.342 0.000 2.656 109 Y HA 0.755 5.305 4.550 0.000 0.000 0.334 109 Y C -1.366 174.693 175.900 0.265 0.000 1.179 109 Y CA -1.737 56.533 58.100 0.285 0.000 1.050 109 Y CB 0.978 39.567 38.460 0.215 0.000 1.308 109 Y HN 0.346 nan 8.280 nan 0.000 0.456 110 S N 1.361 117.318 115.700 0.429 0.000 2.552 110 S HA 0.641 5.112 4.470 0.000 0.000 0.314 110 S C -1.113 173.554 174.600 0.113 0.000 1.099 110 S CA -0.803 57.558 58.200 0.268 0.000 1.070 110 S CB 1.521 64.930 63.200 0.350 0.000 0.998 110 S HN 0.584 nan 8.310 nan 0.000 0.474 111 V N 2.836 122.759 119.914 0.016 0.000 2.439 111 V HA 0.800 4.921 4.120 0.000 0.000 0.282 111 V C 0.362 176.301 176.094 -0.258 0.000 1.039 111 V CA 0.025 62.194 62.300 -0.218 0.000 0.913 111 V CB 1.341 32.924 31.823 -0.401 0.000 0.983 111 V HN 0.905 nan 8.190 nan 0.000 0.460 112 S N 2.598 118.044 115.700 -0.423 0.000 2.703 112 S HA 0.890 5.360 4.470 0.000 0.000 0.273 112 S C -1.392 173.033 174.600 -0.292 0.000 1.178 112 S CA 0.184 58.121 58.200 -0.438 0.000 0.838 112 S CB 1.770 64.519 63.200 -0.752 0.000 1.178 112 S HN 1.286 nan 8.310 nan 0.000 0.494 113 A N 0.854 123.637 122.820 -0.062 0.000 2.539 113 A HA 0.756 5.076 4.320 0.000 0.000 0.296 113 A C -1.271 176.593 177.584 0.467 0.000 1.073 113 A CA -0.546 51.611 52.037 0.201 0.000 0.700 113 A CB 0.759 19.857 19.000 0.163 0.000 1.296 113 A HN 0.902 nan 8.150 nan 0.000 0.405 114 F N 2.152 122.329 119.950 0.377 0.000 2.602 114 F HA 0.413 4.940 4.527 0.000 0.000 0.385 114 F C 1.499 177.432 175.800 0.223 0.000 1.063 114 F CA 1.138 59.342 58.000 0.340 0.000 1.233 114 F CB 0.166 39.274 39.000 0.181 0.000 1.067 114 F HN 1.496 nan 8.300 nan 0.000 0.564 115 G N 4.106 112.757 108.800 -0.248 0.000 2.166 115 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 115 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 115 G C 0.217 175.199 174.900 0.138 0.000 0.986 115 G CA 0.467 45.386 45.100 -0.303 0.000 0.683 115 G HN 0.663 nan 8.290 nan 0.000 0.527 116 K N -0.339 120.225 120.400 0.272 0.000 2.340 116 K HA 0.450 4.770 4.320 0.000 0.000 0.244 116 K C 0.273 176.929 176.600 0.094 0.000 0.973 116 K CA -0.550 55.898 56.287 0.268 0.000 0.828 116 K CB 1.030 33.614 32.500 0.140 0.000 1.226 116 K HN 0.134 nan 8.250 nan 0.000 0.437 117 N N -0.232 118.331 118.700 -0.229 0.000 2.321 117 N HA -0.038 4.702 4.740 0.000 0.000 0.242 117 N C -0.546 174.800 175.510 -0.275 0.000 1.141 117 N CA -0.333 52.391 53.050 -0.543 0.000 0.864 117 N CB 0.106 37.763 38.487 -1.382 0.000 1.100 117 N HN 0.505 nan 8.380 nan 0.000 0.510 118 T N -1.093 113.387 114.554 -0.124 0.000 2.978 118 T HA 0.451 4.801 4.350 0.000 0.000 0.278 118 T C -0.246 174.419 174.700 -0.058 0.000 0.945 118 T CA -0.341 61.712 62.100 -0.079 0.000 1.070 118 T CB -0.254 68.596 68.868 -0.030 0.000 0.948 118 T HN 0.085 nan 8.240 nan 0.000 0.617 119 S N 1.391 117.058 115.700 -0.055 0.000 2.579 119 S HA 0.870 5.340 4.470 0.000 0.000 0.272 119 S C -0.942 173.677 174.600 0.033 0.000 1.141 119 S CA -0.948 57.245 58.200 -0.013 0.000 0.843 119 S CB 1.956 65.166 63.200 0.017 0.000 1.122 119 S HN 1.187 nan 8.310 nan 0.000 0.468 120 A N 1.351 124.221 122.820 0.084 0.000 2.594 120 A HA 0.834 5.154 4.320 0.000 0.000 0.295 120 A C -1.624 176.032 177.584 0.120 0.000 1.071 120 A CA -0.595 51.492 52.037 0.082 0.000 0.685 120 A CB 0.872 19.901 19.000 0.049 0.000 1.285 120 A HN 0.707 nan 8.150 nan 0.000 0.405 121 I N 1.693 122.269 120.570 0.010 0.000 2.354 121 I HA 0.564 4.734 4.170 0.000 0.000 0.292 121 I C 0.839 176.882 176.117 -0.122 0.000 0.989 121 I CA -0.177 61.110 61.300 -0.021 0.000 1.188 121 I CB 2.011 40.000 38.000 -0.018 0.000 1.342 121 I HN 0.780 nan 8.210 nan 0.000 0.457 122 G N 4.538 113.118 108.800 -0.368 0.000 2.597 122 G HA2 0.707 4.668 3.960 0.000 0.000 0.317 122 G HA3 0.707 4.668 3.960 0.000 0.000 0.317 122 G C -1.571 172.992 174.900 -0.561 0.000 1.230 122 G CA -0.555 44.284 45.100 -0.435 0.000 0.996 122 G HN 0.388 nan 8.290 nan 0.000 0.490 123 V N -1.053 118.783 119.914 -0.129 0.000 2.925 123 V HA 0.820 4.940 4.120 0.000 0.000 0.311 123 V C -0.636 175.594 176.094 0.227 0.000 1.104 123 V CA -0.339 61.908 62.300 -0.088 0.000 0.954 123 V CB 2.345 33.840 31.823 -0.546 0.000 1.022 123 V HN 1.054 nan 8.190 nan 0.000 0.427 124 T N 4.221 118.925 114.554 0.249 0.000 2.906 124 T HA 0.784 5.134 4.350 0.000 0.000 0.295 124 T C -1.646 173.194 174.700 0.233 0.000 1.061 124 T CA -0.364 61.872 62.100 0.226 0.000 1.000 124 T CB 1.639 70.605 68.868 0.163 0.000 1.103 124 T HN 0.643 nan 8.240 nan 0.000 0.486 125 V N 4.836 124.845 119.914 0.159 0.000 2.656 125 V HA 0.673 4.793 4.120 0.000 0.000 0.307 125 V C -0.349 175.654 176.094 -0.150 0.000 1.051 125 V CA -0.961 61.301 62.300 -0.062 0.000 0.893 125 V CB 2.033 33.614 31.823 -0.403 0.000 0.999 125 V HN 0.898 nan 8.190 nan 0.000 0.426 126 N N 2.281 120.770 118.700 -0.352 0.000 2.284 126 N HA 0.444 5.184 4.740 0.000 0.000 0.289 126 N C 0.209 175.543 175.510 -0.294 0.000 1.179 126 N CA -0.657 52.000 53.050 -0.655 0.000 0.774 126 N CB 2.932 40.414 38.487 -1.675 0.000 1.548 126 N HN 0.548 nan 8.380 nan 0.000 0.473 127 K N -0.448 119.798 120.400 -0.256 0.000 2.361 127 K HA 0.080 4.400 4.320 0.000 0.000 0.196 127 K C 0.161 176.808 176.600 0.079 0.000 1.039 127 K CA 0.591 56.839 56.287 -0.065 0.000 1.001 127 K CB 0.287 32.738 32.500 -0.082 0.000 0.795 127 K HN 0.571 nan 8.250 nan 0.000 0.495 128 T N -1.723 112.786 114.554 -0.075 0.000 2.802 128 T HA 0.308 4.659 4.350 0.000 0.000 0.311 128 T C -0.200 174.251 174.700 -0.415 0.000 1.405 128 T CA -0.752 61.280 62.100 -0.113 0.000 1.016 128 T CB 0.970 69.826 68.868 -0.021 0.000 1.352 128 T HN -0.068 nan 8.240 nan 0.000 0.498 129 L N 1.534 122.373 121.223 -0.640 0.000 2.554 129 L HA 0.351 4.691 4.340 0.000 0.000 0.225 129 L C 0.981 177.624 176.870 -0.379 0.000 1.104 129 L CA -0.045 54.405 54.840 -0.650 0.000 0.866 129 L CB -0.119 41.036 42.059 -1.508 0.000 1.047 129 L HN 0.547 nan 8.230 nan 0.000 0.468 130 N N 2.023 120.597 118.700 -0.210 0.000 2.399 130 N HA 0.047 4.787 4.740 0.000 0.000 0.259 130 N C -1.506 173.748 175.510 -0.427 0.000 1.160 130 N CA -1.659 51.301 53.050 -0.150 0.000 0.946 130 N CB 0.863 39.331 38.487 -0.032 0.000 1.156 130 N HN -0.083 nan 8.380 nan 0.000 0.489 131 P HA -0.086 nan 4.420 nan 0.000 0.225 131 P C 0.450 177.461 177.300 -0.481 0.000 1.148 131 P CA 0.692 63.071 63.100 -1.201 0.000 0.779 131 P CB 0.177 31.381 31.700 -0.828 0.000 0.780 132 A N -0.223 122.435 122.820 -0.269 0.000 2.169 132 A HA 0.062 4.382 4.320 0.000 0.000 0.212 132 A C 1.479 179.013 177.584 -0.084 0.000 1.153 132 A CA 0.282 52.238 52.037 -0.135 0.000 0.756 132 A CB -0.770 18.175 19.000 -0.092 0.000 0.813 132 A HN 0.289 nan 8.150 nan 0.000 0.471 133 S N 0.019 115.672 115.700 -0.078 0.000 2.580 133 S HA 0.367 4.837 4.470 0.000 0.000 0.274 133 S C -1.684 172.920 174.600 0.006 0.000 1.329 133 S CA -1.139 57.047 58.200 -0.023 0.000 1.036 133 S CB 0.876 64.071 63.200 -0.008 0.000 0.919 133 S HN 0.134 nan 8.310 nan 0.000 0.515 134 P HA 0.120 nan 4.420 nan 0.000 0.237 134 P C 0.266 177.569 177.300 0.005 0.000 1.178 134 P CA 0.521 63.624 63.100 0.006 0.000 0.766 134 P CB 0.122 31.820 31.700 -0.003 0.000 0.876 135 D N -2.230 118.173 120.400 0.004 0.000 2.354 135 D HA -0.024 4.616 4.640 0.000 0.000 0.209 135 D C 0.073 176.347 176.300 -0.044 0.000 1.015 135 D CA 0.037 54.024 54.000 -0.022 0.000 0.867 135 D CB 0.036 40.823 40.800 -0.022 0.000 0.933 135 D HN 0.212 nan 8.370 nan 0.000 0.520 136 Y N 2.757 122.963 120.300 -0.157 0.000 2.587 136 Y HA 0.120 4.670 4.550 0.000 0.000 0.344 136 Y C 0.131 175.889 175.900 -0.236 0.000 1.061 136 Y CA -0.151 57.804 58.100 -0.242 0.000 1.370 136 Y CB 0.053 38.384 38.460 -0.215 0.000 1.163 136 Y HN -0.120 nan 8.280 nan 0.000 0.527 137 R N 3.938 124.018 120.500 -0.699 0.000 2.736 137 R HA 0.262 4.602 4.340 0.000 0.000 0.250 137 R C -2.463 173.452 176.300 -0.642 0.000 1.098 137 R CA -0.944 54.805 56.100 -0.584 0.000 0.978 137 R CB -0.051 30.124 30.300 -0.209 0.000 1.263 137 R HN 0.535 nan 8.270 nan 0.000 0.460 138 W N 2.917 123.943 121.300 -0.456 0.000 2.335 138 W HA 0.349 5.009 4.660 0.000 0.000 0.306 138 W C -0.098 176.235 176.519 -0.311 0.000 1.216 138 W CA -0.188 56.919 57.345 -0.398 0.000 1.237 138 W CB 1.428 30.609 29.460 -0.465 0.000 1.243 138 W HN 0.384 nan 8.180 nan 0.000 0.493 139 E N 2.635 122.830 120.200 -0.009 0.000 2.145 139 E HA 0.085 4.435 4.350 0.000 0.000 0.270 139 E C -1.153 175.467 176.600 0.034 0.000 0.906 139 E CA -0.965 55.424 56.400 -0.018 0.000 0.761 139 E CB 1.818 31.495 29.700 -0.037 0.000 1.116 139 E HN 0.292 nan 8.360 nan 0.000 0.408 140 D N 2.197 122.637 120.400 0.066 0.000 2.389 140 D HA 0.018 4.658 4.640 0.000 0.000 0.247 140 D C 0.395 176.813 176.300 0.197 0.000 1.128 140 D CA 0.068 54.197 54.000 0.215 0.000 0.884 140 D CB 0.762 41.793 40.800 0.385 0.000 1.194 140 D HN 0.102 nan 8.370 nan 0.000 0.441 141 K N 2.109 122.634 120.400 0.208 0.000 2.358 141 K HA 0.294 4.614 4.320 0.000 0.000 0.200 141 K C 0.936 177.592 176.600 0.094 0.000 1.030 141 K CA 0.250 56.609 56.287 0.119 0.000 1.097 141 K CB 0.393 32.938 32.500 0.074 0.000 0.862 141 K HN 0.734 nan 8.250 nan 0.000 0.534 142 G N 1.794 110.703 108.800 0.181 0.000 2.632 142 G HA2 -0.277 3.683 3.960 0.000 0.000 0.224 142 G HA3 -0.277 3.683 3.960 0.000 0.000 0.224 142 G C -0.360 174.367 174.900 -0.289 0.000 1.341 142 G CA -0.647 44.396 45.100 -0.094 0.000 0.880 142 G HN 0.142 nan 8.290 nan 0.000 0.566 143 I N 1.357 121.547 120.570 -0.633 0.000 2.452 143 I HA 0.167 4.337 4.170 0.000 0.000 0.287 143 I C 1.826 177.785 176.117 -0.264 0.000 1.079 143 I CA -0.424 60.515 61.300 -0.602 0.000 1.387 143 I CB 1.185 38.735 38.000 -0.750 0.000 1.404 143 I HN 0.406 nan 8.210 nan 0.000 0.522 144 V N 7.124 126.946 119.914 -0.153 0.000 2.302 144 V HA -0.012 4.108 4.120 0.000 0.000 0.243 144 V C 0.508 176.558 176.094 -0.073 0.000 1.036 144 V CA 1.257 63.537 62.300 -0.033 0.000 1.020 144 V CB -0.204 31.674 31.823 0.092 0.000 0.657 144 V HN 0.657 nan 8.190 nan 0.000 0.453 145 I N -0.833 119.667 120.570 -0.118 0.000 2.827 145 I HA 0.529 4.699 4.170 0.000 0.000 0.298 145 I C -1.027 175.042 176.117 -0.079 0.000 1.235 145 I CA -0.513 60.708 61.300 -0.131 0.000 1.021 145 I CB 2.341 40.158 38.000 -0.304 0.000 1.259 145 I HN 0.291 nan 8.210 nan 0.000 0.427 146 E N 4.203 124.414 120.200 0.019 0.000 2.292 146 E HA 0.715 5.065 4.350 0.000 0.000 0.272 146 E C -1.650 175.002 176.600 0.087 0.000 0.881 146 E CA -0.658 55.755 56.400 0.023 0.000 0.754 146 E CB 1.664 31.327 29.700 -0.062 0.000 1.201 146 E HN 0.626 nan 8.360 nan 0.000 0.425 147 S N 1.686 117.384 115.700 -0.002 0.000 2.608 147 S HA 0.695 5.165 4.470 0.000 0.000 0.291 147 S C -0.549 173.866 174.600 -0.309 0.000 1.146 147 S CA -0.738 57.263 58.200 -0.332 0.000 1.043 147 S CB 1.731 64.722 63.200 -0.349 0.000 1.037 147 S HN 0.292 nan 8.310 nan 0.000 0.520 148 V N 2.674 122.345 119.914 -0.406 0.000 2.531 148 V HA 0.447 4.567 4.120 0.000 0.000 0.301 148 V C -2.611 173.314 176.094 -0.281 0.000 1.034 148 V CA -2.199 59.939 62.300 -0.271 0.000 0.865 148 V CB 1.550 33.249 31.823 -0.207 0.000 0.995 148 V HN 0.750 nan 8.190 nan 0.000 0.424 149 P HA 0.069 nan 4.420 nan 0.000 0.264 149 P C 0.370 177.608 177.300 -0.103 0.000 1.183 149 P CA 0.655 63.677 63.100 -0.130 0.000 0.763 149 P CB 0.342 32.011 31.700 -0.051 0.000 0.807 150 Q N 0.445 120.205 119.800 -0.068 0.000 2.608 150 Q HA -0.284 4.056 4.340 0.000 0.000 0.154 150 Q C 1.482 177.425 176.000 -0.095 0.000 1.090 150 Q CA 1.980 57.752 55.803 -0.051 0.000 1.183 150 Q CB -1.551 27.166 28.738 -0.034 0.000 1.087 150 Q HN 0.585 nan 8.270 nan 0.000 1.015 151 R N 0.744 121.149 120.500 -0.159 0.000 2.075 151 R HA 0.005 4.345 4.340 0.000 0.000 0.220 151 R C -0.331 175.803 176.300 -0.277 0.000 1.118 151 R CA 0.975 56.963 56.100 -0.187 0.000 0.986 151 R CB 0.465 30.647 30.300 -0.196 0.000 0.884 151 R HN 0.097 nan 8.270 nan 0.000 0.439 152 D N 1.014 121.138 120.400 -0.460 0.000 2.192 152 D HA 0.147 4.787 4.640 0.000 0.000 0.246 152 D C -0.800 175.159 176.300 -0.568 0.000 1.042 152 D CA -0.437 53.093 54.000 -0.782 0.000 0.847 152 D CB 2.180 41.992 40.800 -1.647 0.000 1.186 152 D HN 0.013 nan 8.370 nan 0.000 0.461 153 L N 3.946 124.967 121.223 -0.337 0.000 2.990 153 L HA 0.265 4.605 4.340 0.000 0.000 0.231 153 L C -0.945 176.079 176.870 0.256 0.000 1.341 153 L CA -0.404 54.464 54.840 0.046 0.000 1.208 153 L CB -0.816 41.348 42.059 0.174 0.000 1.571 153 L HN 0.353 nan 8.230 nan 0.000 0.453 154 W N -1.010 120.329 121.300 0.065 0.000 2.989 154 W HA 0.383 5.043 4.660 0.000 0.000 0.344 154 W C -1.214 175.289 176.519 -0.027 0.000 1.233 154 W CA -0.947 56.485 57.345 0.146 0.000 1.187 154 W CB 1.100 30.695 29.460 0.225 0.000 1.443 154 W HN -0.035 nan 8.180 nan 0.000 0.573 155 N N 0.832 119.833 118.700 0.502 0.000 2.491 155 N HA 0.461 5.201 4.740 0.000 0.000 0.274 155 N C -0.726 175.153 175.510 0.614 0.000 1.023 155 N CA -0.274 52.918 53.050 0.237 0.000 0.902 155 N CB 1.810 40.395 38.487 0.165 0.000 1.267 155 N HN 0.613 nan 8.380 nan 0.000 0.503 156 A N 4.895 128.023 122.820 0.513 0.000 3.052 156 A HA 0.307 4.627 4.320 0.000 0.000 0.266 156 A C 0.453 178.220 177.584 0.305 0.000 1.855 156 A CA -0.240 52.011 52.037 0.357 0.000 1.473 156 A CB -1.421 17.667 19.000 0.147 0.000 1.038 156 A HN 0.680 nan 8.150 nan 0.000 0.619 157 I N -3.824 117.041 120.570 0.492 0.000 3.002 157 I HA 0.811 4.982 4.170 0.000 0.000 0.310 157 I C 0.354 176.803 176.117 0.553 0.000 1.087 157 I CA -0.784 60.806 61.300 0.484 0.000 1.017 157 I CB 2.057 40.404 38.000 0.577 0.000 1.226 157 I HN 0.937 nan 8.210 nan 0.000 0.443 158 A N 1.787 124.925 122.820 0.530 0.000 2.839 158 A HA -0.050 4.271 4.320 0.000 0.000 0.290 158 A C -2.550 175.296 177.584 0.437 0.000 1.436 158 A CA -0.135 52.230 52.037 0.547 0.000 0.731 158 A CB -2.561 16.781 19.000 0.569 0.000 1.068 158 A HN 0.678 nan 8.150 nan 0.000 0.457 159 P HA 0.501 nan 4.420 nan 0.000 0.272 159 P C -0.088 177.304 177.300 0.152 0.000 1.223 159 P CA 0.694 63.918 63.100 0.207 0.000 0.784 159 P CB 1.366 33.123 31.700 0.095 0.000 0.923 160 A N 2.942 125.755 122.820 -0.011 0.000 2.455 160 A HA 0.625 4.945 4.320 0.000 0.000 0.300 160 A C -0.822 176.571 177.584 -0.319 0.000 1.040 160 A CA -0.637 51.324 52.037 -0.126 0.000 0.697 160 A CB 1.028 19.913 19.000 -0.192 0.000 1.265 160 A HN 0.310 nan 8.150 nan 0.000 0.407 161 I N 2.313 122.661 120.570 -0.370 0.000 2.359 161 I HA 0.600 4.771 4.170 0.000 0.000 0.294 161 I C -0.455 175.426 176.117 -0.393 0.000 0.987 161 I CA -0.592 60.386 61.300 -0.536 0.000 1.225 161 I CB 1.075 38.561 38.000 -0.858 0.000 1.366 161 I HN 0.636 nan 8.210 nan 0.000 0.466 162 I N 4.740 125.124 120.570 -0.311 0.000 2.722 162 I HA 0.715 4.886 4.170 0.000 0.000 0.295 162 I C -0.801 175.338 176.117 0.036 0.000 1.161 162 I CA -0.301 60.947 61.300 -0.086 0.000 1.032 162 I CB 2.013 39.977 38.000 -0.061 0.000 1.244 162 I HN 0.646 nan 8.210 nan 0.000 0.421 163 A N 4.810 127.727 122.820 0.163 0.000 2.312 163 A HA 0.715 5.035 4.320 0.000 0.000 0.326 163 A C -0.900 176.847 177.584 0.271 0.000 1.172 163 A CA -0.459 51.708 52.037 0.217 0.000 0.821 163 A CB 0.465 19.607 19.000 0.236 0.000 1.166 163 A HN 0.778 nan 8.150 nan 0.000 0.493 164 D N 0.312 120.881 120.400 0.283 0.000 2.506 164 D HA 0.296 4.937 4.640 0.000 0.000 0.272 164 D C -0.045 176.312 176.300 0.096 0.000 1.214 164 D CA -0.290 53.848 54.000 0.231 0.000 1.067 164 D CB 0.253 41.170 40.800 0.195 0.000 1.117 164 D HN 0.368 nan 8.370 nan 0.000 0.578 165 D N -1.808 118.546 120.400 -0.078 0.000 2.371 165 D HA -0.122 4.518 4.640 0.000 0.000 0.221 165 D C 0.565 176.709 176.300 -0.259 0.000 0.986 165 D CA 0.813 54.683 54.000 -0.218 0.000 0.899 165 D CB -0.422 40.193 40.800 -0.307 0.000 0.902 165 D HN 0.440 nan 8.370 nan 0.000 0.530 166 H N -0.573 118.556 119.070 0.098 0.000 2.487 166 H HA 0.396 4.952 4.556 0.000 0.000 0.290 166 H C 1.645 177.008 175.328 0.059 0.000 1.081 166 H CA 0.276 56.366 56.048 0.071 0.000 1.116 166 H CB 0.467 30.274 29.762 0.075 0.000 1.560 166 H HN 0.245 nan 8.280 nan 0.000 0.548 167 G N 1.283 110.157 108.800 0.123 0.000 2.257 167 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 167 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 167 G C 0.383 175.320 174.900 0.061 0.000 0.984 167 G CA 0.205 45.359 45.100 0.089 0.000 0.626 167 G HN 0.467 nan 8.290 nan 0.000 0.540 168 Q N -0.006 119.830 119.800 0.059 0.000 2.340 168 Q HA 0.577 4.917 4.340 0.000 0.000 0.249 168 Q C -0.170 175.748 176.000 -0.138 0.000 0.957 168 Q CA -0.319 55.419 55.803 -0.109 0.000 0.882 168 Q CB 2.209 30.825 28.738 -0.203 0.000 1.235 168 Q HN 0.244 nan 8.270 nan 0.000 0.439 169 V N 1.355 121.052 119.914 -0.363 0.000 2.555 169 V HA 0.476 4.596 4.120 0.000 0.000 0.302 169 V C -1.054 174.673 176.094 -0.612 0.000 1.038 169 V CA -0.907 61.187 62.300 -0.344 0.000 0.887 169 V CB 0.910 32.529 31.823 -0.339 0.000 0.991 169 V HN 0.690 nan 8.190 nan 0.000 0.434 170 W N 3.071 124.133 121.300 -0.396 0.000 2.864 170 W HA 0.762 5.422 4.660 0.000 0.000 0.343 170 W C -0.150 175.988 176.519 -0.636 0.000 1.109 170 W CA -0.690 56.361 57.345 -0.490 0.000 1.192 170 W CB 1.912 31.148 29.460 -0.374 0.000 1.426 170 W HN 0.446 nan 8.180 nan 0.000 0.529 171 M N 3.115 122.324 119.600 -0.651 0.000 2.205 171 M HA 0.501 4.981 4.480 0.000 0.000 0.344 171 M C -0.184 175.874 176.300 -0.402 0.000 1.085 171 M CA -0.267 54.637 55.300 -0.661 0.000 1.001 171 M CB 1.007 33.038 32.600 -0.949 0.000 1.626 171 M HN 0.449 nan 8.290 nan 0.000 0.442 172 S N 4.768 120.338 115.700 -0.216 0.000 2.608 172 S HA 0.893 5.363 4.470 0.000 0.000 0.291 172 S C -0.732 173.934 174.600 0.110 0.000 1.146 172 S CA -0.600 57.544 58.200 -0.093 0.000 1.043 172 S CB 1.348 64.449 63.200 -0.164 0.000 1.037 172 S HN 0.758 nan 8.310 nan 0.000 0.520 173 F N -1.618 118.322 119.950 -0.017 0.000 2.817 173 F HA 0.917 5.444 4.527 0.000 0.000 0.317 173 F C -0.271 175.622 175.800 0.155 0.000 1.168 173 F CA -0.061 57.992 58.000 0.089 0.000 0.911 173 F CB 0.950 40.023 39.000 0.122 0.000 1.337 173 F HN 1.260 nan 8.300 nan 0.000 0.464 174 G N 0.265 109.232 108.800 0.278 0.000 2.340 174 G HA2 0.521 4.481 3.960 0.000 0.000 0.527 174 G HA3 0.521 4.481 3.960 0.000 0.000 0.527 174 G C -1.624 173.501 174.900 0.375 0.000 1.381 174 G CA -0.351 44.896 45.100 0.246 0.000 1.001 174 G HN 1.857 nan 8.290 nan 0.000 0.626 175 S N -0.173 115.816 115.700 0.481 0.000 2.590 175 S HA 0.679 5.149 4.470 0.000 0.000 0.286 175 S C 0.052 175.163 174.600 0.852 0.000 1.147 175 S CA 0.431 59.013 58.200 0.636 0.000 0.963 175 S CB -0.095 63.534 63.200 0.715 0.000 1.124 175 S HN 2.048 nan 8.310 nan 0.000 0.458 176 F N 2.477 122.642 119.950 0.358 0.000 2.120 176 F HA -0.283 4.244 4.527 0.000 0.000 0.303 176 F C 1.487 177.547 175.800 0.433 0.000 0.129 176 F CA 1.740 59.913 58.000 0.289 0.000 0.873 176 F CB -1.194 37.919 39.000 0.188 0.000 3.943 176 F HN 0.870 nan 8.300 nan 0.000 0.241 177 W N -1.491 120.014 121.300 0.343 0.000 1.806 177 W HA -0.298 4.362 4.660 0.000 0.000 0.271 177 W C 1.640 178.254 176.519 0.159 0.000 1.063 177 W CA 1.555 59.026 57.345 0.211 0.000 1.018 177 W CB -1.699 27.889 29.460 0.214 0.000 0.880 177 W HN 0.967 nan 8.180 nan 0.000 0.554 178 G N 1.425 110.495 108.800 0.450 0.000 3.314 178 G HA2 0.449 4.409 3.960 0.000 0.000 0.238 178 G HA3 0.449 4.409 3.960 0.000 0.000 0.238 178 G C 0.551 175.587 174.900 0.226 0.000 1.184 178 G CA 1.189 46.455 45.100 0.278 0.000 0.806 178 G HN 1.437 nan 8.290 nan 0.000 0.536 179 G N -0.221 108.726 108.800 0.245 0.000 2.475 179 G HA2 -0.177 3.783 3.960 0.000 0.000 0.223 179 G HA3 -0.177 3.783 3.960 0.000 0.000 0.223 179 G C -0.372 174.576 174.900 0.080 0.000 1.201 179 G CA -0.419 44.767 45.100 0.143 0.000 0.962 179 G HN 0.569 nan 8.290 nan 0.000 0.586 180 L N 0.842 122.067 121.223 0.003 0.000 2.325 180 L HA 0.678 5.018 4.340 0.000 0.000 0.278 180 L C 0.179 176.940 176.870 -0.182 0.000 1.023 180 L CA -0.980 53.788 54.840 -0.119 0.000 0.811 180 L CB 1.756 43.767 42.059 -0.080 0.000 1.249 180 L HN 0.449 nan 8.230 nan 0.000 0.431 181 K N 2.914 123.066 120.400 -0.414 0.000 2.395 181 K HA 0.705 5.026 4.320 0.000 0.000 0.247 181 K C -1.397 175.073 176.600 -0.217 0.000 0.973 181 K CA -0.902 55.204 56.287 -0.301 0.000 0.828 181 K CB 3.151 35.411 32.500 -0.400 0.000 1.272 181 K HN 0.322 nan 8.250 nan 0.000 0.439 182 L N 2.397 123.597 121.223 -0.038 0.000 2.410 182 L HA 0.603 4.943 4.340 0.000 0.000 0.270 182 L C -1.533 175.354 176.870 0.029 0.000 0.983 182 L CA -0.571 54.242 54.840 -0.045 0.000 0.822 182 L CB 1.184 43.185 42.059 -0.097 0.000 1.285 182 L HN 0.628 nan 8.230 nan 0.000 0.409 183 F N 1.965 121.786 119.950 -0.214 0.000 2.613 183 F HA 0.612 5.139 4.527 0.000 0.000 0.310 183 F C -0.952 174.745 175.800 -0.172 0.000 1.085 183 F CA -1.198 56.554 58.000 -0.412 0.000 0.945 183 F CB 1.240 39.320 39.000 -1.533 0.000 1.298 183 F HN 0.466 nan 8.300 nan 0.000 0.455 184 K N 3.100 123.386 120.400 -0.190 0.000 2.322 184 K HA 0.496 4.816 4.320 0.000 0.000 0.283 184 K C -1.034 175.321 176.600 -0.408 0.000 1.042 184 K CA -0.400 55.461 56.287 -0.710 0.000 0.958 184 K CB 0.634 32.592 32.500 -0.903 0.000 0.984 184 K HN 0.818 nan 8.250 nan 0.000 0.473 185 L N 3.908 124.820 121.223 -0.519 0.000 2.418 185 L HA 0.181 4.521 4.340 0.000 0.000 0.265 185 L C 0.760 177.488 176.870 -0.237 0.000 1.143 185 L CA -0.928 53.725 54.840 -0.313 0.000 0.809 185 L CB 0.705 42.543 42.059 -0.368 0.000 1.124 185 L HN 0.849 nan 8.230 nan 0.000 0.456 186 N N -0.000 118.625 118.700 -0.124 0.000 2.322 186 N HA -0.012 4.728 4.740 0.000 0.000 0.270 186 N C 0.302 175.755 175.510 -0.096 0.000 1.286 186 N CA -0.376 52.618 53.050 -0.093 0.000 0.948 186 N CB 0.217 38.682 38.487 -0.038 0.000 1.164 186 N HN 0.469 nan 8.380 nan 0.000 0.551 187 D N -0.684 119.684 120.400 -0.053 0.000 2.116 187 D HA -0.152 4.488 4.640 0.000 0.000 0.193 187 D C 0.848 177.145 176.300 -0.005 0.000 0.998 187 D CA 1.394 55.380 54.000 -0.023 0.000 0.836 187 D CB -0.264 40.540 40.800 0.007 0.000 0.951 187 D HN 0.530 nan 8.370 nan 0.000 0.449 188 D N -0.438 119.971 120.400 0.016 0.000 2.218 188 D HA -0.069 4.571 4.640 0.000 0.000 0.204 188 D C 1.128 177.458 176.300 0.050 0.000 0.976 188 D CA 0.306 54.349 54.000 0.072 0.000 0.853 188 D CB 0.123 40.971 40.800 0.079 0.000 0.939 188 D HN 0.251 nan 8.370 nan 0.000 0.481 189 L N -0.403 120.777 121.223 -0.071 0.000 4.089 189 L HA -0.244 4.096 4.340 0.000 0.000 0.408 189 L C 1.083 178.023 176.870 0.117 0.000 1.184 189 L CA 0.791 55.570 54.840 -0.101 0.000 0.947 189 L CB -2.618 39.204 42.059 -0.394 0.000 2.066 189 L HN 0.181 nan 8.230 nan 0.000 0.851 190 T N -5.047 109.572 114.554 0.108 0.000 2.975 190 T HA 0.316 4.666 4.350 0.000 0.000 0.257 190 T C 0.816 175.566 174.700 0.084 0.000 1.003 190 T CA -0.301 61.875 62.100 0.126 0.000 0.932 190 T CB 0.783 69.710 68.868 0.099 0.000 1.087 190 T HN 0.247 nan 8.240 nan 0.000 0.512 191 R N 0.785 121.324 120.500 0.064 0.000 2.752 191 R HA 0.510 4.850 4.340 0.000 0.000 0.271 191 R C -3.414 172.940 176.300 0.090 0.000 1.026 191 R CA -2.268 53.866 56.100 0.057 0.000 0.901 191 R CB 0.380 30.691 30.300 0.018 0.000 1.243 191 R HN -0.003 nan 8.270 nan 0.000 0.463 192 P HA 0.105 nan 4.420 nan 0.000 0.271 192 P C -0.511 176.823 177.300 0.057 0.000 1.216 192 P CA -0.060 63.139 63.100 0.165 0.000 0.776 192 P CB 0.449 32.161 31.700 0.019 0.000 0.881 193 A N 2.924 125.747 122.820 0.006 0.000 2.520 193 A HA 0.142 4.462 4.320 0.000 0.000 0.235 193 A C 0.316 177.905 177.584 0.008 0.000 1.065 193 A CA 0.398 52.413 52.037 -0.036 0.000 0.764 193 A CB -0.221 18.710 19.000 -0.114 0.000 1.002 193 A HN 0.445 nan 8.150 nan 0.000 0.502 194 E N 1.795 121.995 120.200 0.000 0.000 2.199 194 E HA 0.452 4.802 4.350 0.000 0.000 0.265 194 E C -2.145 174.458 176.600 0.006 0.000 0.882 194 E CA -1.447 54.962 56.400 0.015 0.000 0.759 194 E CB 1.274 30.980 29.700 0.010 0.000 1.148 194 E HN 0.650 nan 8.360 nan 0.000 0.412 195 P HA 0.129 nan 4.420 nan 0.000 0.272 195 P C -0.436 176.900 177.300 0.060 0.000 1.230 195 P CA -0.268 62.852 63.100 0.034 0.000 0.788 195 P CB 0.925 32.643 31.700 0.030 0.000 0.949 196 Q N 0.402 120.264 119.800 0.104 0.000 2.354 196 Q HA 0.250 4.590 4.340 0.000 0.000 0.244 196 Q C -0.047 176.093 176.000 0.233 0.000 0.969 196 Q CA -0.090 55.830 55.803 0.196 0.000 0.885 196 Q CB 0.912 29.845 28.738 0.326 0.000 1.241 196 Q HN 0.495 nan 8.270 nan 0.000 0.461 197 E N 1.759 122.115 120.200 0.259 0.000 2.283 197 E HA 0.305 4.655 4.350 0.000 0.000 0.258 197 E C -1.847 174.935 176.600 0.304 0.000 0.893 197 E CA -0.446 56.106 56.400 0.253 0.000 0.798 197 E CB 0.802 30.628 29.700 0.209 0.000 1.242 197 E HN 0.388 nan 8.360 nan 0.000 0.414 198 W N 2.745 124.026 121.300 -0.031 0.000 2.781 198 W HA 0.498 5.158 4.660 0.000 0.000 0.345 198 W C -0.279 176.050 176.519 -0.318 0.000 1.085 198 W CA -0.376 56.971 57.345 0.003 0.000 1.198 198 W CB 1.555 31.002 29.460 -0.021 0.000 1.423 198 W HN 0.439 nan 8.180 nan 0.000 0.532 199 H N 0.644 119.882 119.070 0.281 0.000 2.865 199 H HA 0.287 4.843 4.556 0.000 0.000 0.362 199 H C -0.753 174.641 175.328 0.110 0.000 1.114 199 H CA -0.889 55.243 56.048 0.140 0.000 1.208 199 H CB 2.068 31.837 29.762 0.013 0.000 1.727 199 H HN 0.129 nan 8.280 nan 0.000 0.534 200 S N 2.414 118.234 115.700 0.200 0.000 2.549 200 S HA 0.078 4.548 4.470 0.000 0.000 0.283 200 S C 1.799 176.464 174.600 0.109 0.000 1.320 200 S CA -0.329 57.946 58.200 0.125 0.000 1.058 200 S CB 0.214 63.480 63.200 0.109 0.000 0.882 200 S HN 0.618 nan 8.310 nan 0.000 0.498 201 I N -0.461 120.143 120.570 0.056 0.000 4.124 201 I HA 0.631 4.801 4.170 0.000 0.000 0.311 201 I C 0.444 176.592 176.117 0.052 0.000 1.259 201 I CA -0.321 61.019 61.300 0.067 0.000 1.315 201 I CB 0.223 38.211 38.000 -0.020 0.000 1.223 201 I HN 0.518 nan 8.210 nan 0.000 0.441 202 A N 1.184 124.018 122.820 0.023 0.000 2.574 202 A HA 0.839 5.160 4.320 0.000 0.000 0.297 202 A C -1.158 176.463 177.584 0.063 0.000 1.062 202 A CA -0.590 51.480 52.037 0.055 0.000 0.686 202 A CB 1.748 20.775 19.000 0.045 0.000 1.285 202 A HN 0.227 nan 8.150 nan 0.000 0.403 203 K N 0.564 121.009 120.400 0.074 0.000 2.556 203 K HA 0.715 5.036 4.320 0.000 0.000 0.274 203 K C -1.573 175.026 176.600 -0.001 0.000 0.966 203 K CA -0.602 55.712 56.287 0.044 0.000 0.865 203 K CB 2.300 34.830 32.500 0.049 0.000 1.444 203 K HN 0.574 nan 8.250 nan 0.000 0.433 204 L N 0.419 121.607 121.223 -0.058 0.000 2.257 204 L HA 0.462 4.802 4.340 0.000 0.000 0.257 204 L C -0.179 176.641 176.870 -0.084 0.000 1.033 204 L CA -1.125 53.640 54.840 -0.125 0.000 0.835 204 L CB 1.441 43.340 42.059 -0.266 0.000 1.398 204 L HN 0.554 nan 8.230 nan 0.000 0.429 205 E N 1.646 121.789 120.200 -0.094 0.000 2.413 205 E HA 0.241 4.591 4.350 0.000 0.000 0.263 205 E C -0.795 175.775 176.600 -0.051 0.000 1.015 205 E CA 0.505 56.870 56.400 -0.058 0.000 0.916 205 E CB 0.549 30.210 29.700 -0.064 0.000 0.947 205 E HN 0.448 nan 8.360 nan 0.000 0.440 206 R N 2.458 122.943 120.500 -0.024 0.000 2.633 206 R HA 0.251 4.592 4.340 0.000 0.000 0.255 206 R C -1.533 174.765 176.300 -0.002 0.000 1.106 206 R CA -0.431 55.658 56.100 -0.018 0.000 0.959 206 R CB 1.175 31.472 30.300 -0.004 0.000 1.259 206 R HN 0.594 nan 8.270 nan 0.000 0.453 207 S N 1.980 117.675 115.700 -0.007 0.000 2.541 207 S HA 0.176 4.646 4.470 0.000 0.000 0.283 207 S C 1.356 175.961 174.600 0.008 0.000 1.196 207 S CA -0.303 57.897 58.200 0.000 0.000 1.062 207 S CB 1.510 64.706 63.200 -0.007 0.000 1.009 207 S HN 0.556 nan 8.310 nan 0.000 0.502 208 V N 4.386 124.310 119.914 0.016 0.000 3.078 208 V HA 0.014 4.134 4.120 0.000 0.000 0.265 208 V C 1.697 177.800 176.094 0.015 0.000 1.122 208 V CA 1.301 63.615 62.300 0.023 0.000 1.141 208 V CB -1.117 30.722 31.823 0.026 0.000 0.735 208 V HN 0.853 nan 8.190 nan 0.000 0.498 209 L N -0.594 120.633 121.223 0.006 0.000 2.376 209 L HA 0.099 4.440 4.340 0.000 0.000 0.219 209 L C 1.723 178.592 176.870 -0.002 0.000 1.133 209 L CA 0.700 55.541 54.840 0.002 0.000 0.816 209 L CB -0.295 41.764 42.059 -0.002 0.000 0.933 209 L HN 0.403 nan 8.230 nan 0.000 0.449 210 M N 0.979 120.576 119.600 -0.006 0.000 2.252 210 M HA -0.061 4.419 4.480 0.000 0.000 0.333 210 M C 0.242 176.540 176.300 -0.003 0.000 1.111 210 M CA 0.022 55.313 55.300 -0.015 0.000 1.140 210 M CB 0.446 33.027 32.600 -0.032 0.000 1.538 210 M HN -0.063 nan 8.290 nan 0.000 0.448 211 D N 2.963 123.359 120.400 -0.007 0.000 2.520 211 D HA -0.090 4.550 4.640 0.000 0.000 0.243 211 D C 0.354 176.677 176.300 0.040 0.000 1.160 211 D CA 0.423 54.430 54.000 0.011 0.000 0.877 211 D CB 0.479 41.281 40.800 0.004 0.000 1.150 211 D HN 0.551 nan 8.370 nan 0.000 0.494 212 D N 2.354 122.798 120.400 0.074 0.000 2.309 212 D HA -0.117 4.523 4.640 0.000 0.000 0.212 212 D C 1.107 177.591 176.300 0.306 0.000 0.968 212 D CA 0.736 54.830 54.000 0.156 0.000 0.882 212 D CB 0.284 41.145 40.800 0.101 0.000 0.918 212 D HN 0.318 nan 8.370 nan 0.000 0.503 213 S N 0.301 116.128 115.700 0.213 0.000 2.562 213 S HA -0.015 4.455 4.470 0.000 0.000 0.221 213 S C 0.817 175.609 174.600 0.321 0.000 0.975 213 S CA 0.166 58.538 58.200 0.286 0.000 0.918 213 S CB 0.335 63.620 63.200 0.142 0.000 0.772 213 S HN 0.218 nan 8.310 nan 0.000 0.531 214 Q N 0.445 120.286 119.800 0.070 0.000 2.256 214 Q HA 0.458 4.798 4.340 0.000 0.000 0.254 214 Q C 1.043 176.545 176.000 -0.830 0.000 0.916 214 Q CA -0.186 55.489 55.803 -0.214 0.000 0.932 214 Q CB 1.278 29.907 28.738 -0.181 0.000 1.207 214 Q HN 0.230 nan 8.270 nan 0.000 0.426 215 A N 2.779 124.908 122.820 -1.152 0.000 1.986 215 A HA 0.028 4.348 4.320 0.000 0.000 0.220 215 A C 1.083 178.215 177.584 -0.753 0.000 1.171 215 A CA 1.687 52.695 52.037 -1.715 0.000 0.640 215 A CB -0.754 17.593 19.000 -1.089 0.000 0.811 215 A HN 1.069 nan 8.150 nan 0.000 0.451 216 G N -1.737 106.813 108.800 -0.417 0.000 2.632 216 G HA2 -0.079 3.882 3.960 0.000 0.000 0.224 216 G HA3 -0.079 3.882 3.960 0.000 0.000 0.224 216 G C 0.639 175.530 174.900 -0.016 0.000 1.341 216 G CA 0.661 45.648 45.100 -0.190 0.000 0.880 216 G HN 1.690 nan 8.290 nan 0.000 0.566 217 S N -0.814 114.866 115.700 -0.033 0.000 2.578 217 S HA 0.610 5.080 4.470 0.000 0.000 0.231 217 S C 1.159 175.691 174.600 -0.113 0.000 0.994 217 S CA 1.251 59.436 58.200 -0.024 0.000 0.956 217 S CB 0.591 63.764 63.200 -0.046 0.000 0.870 217 S HN 2.277 nan 8.310 nan 0.000 0.494 218 A N 2.119 124.846 122.820 -0.157 0.000 2.899 218 A HA 0.315 4.635 4.320 0.000 0.000 0.287 218 A C 0.345 177.541 177.584 -0.647 0.000 1.715 218 A CA -0.388 51.474 52.037 -0.293 0.000 1.393 218 A CB -0.553 18.341 19.000 -0.176 0.000 1.070 218 A HN 0.648 nan 8.150 nan 0.000 0.587 219 Q N 1.486 120.922 119.800 -0.608 0.000 2.837 219 Q HA 0.432 4.773 4.340 0.000 0.000 0.235 219 Q C -0.534 175.148 176.000 -0.529 0.000 1.348 219 Q CA 0.423 55.743 55.803 -0.805 0.000 0.990 219 Q CB 0.129 28.702 28.738 -0.275 0.000 1.570 219 Q HN 0.789 nan 8.270 nan 0.000 0.575 220 I N 1.113 121.349 120.570 -0.558 0.000 2.656 220 I HA 0.366 4.537 4.170 0.000 0.000 0.292 220 I C -1.295 174.836 176.117 0.023 0.000 1.144 220 I CA -0.439 60.802 61.300 -0.099 0.000 1.038 220 I CB 1.681 39.669 38.000 -0.020 0.000 1.244 220 I HN 0.477 nan 8.210 nan 0.000 0.420 221 E N 5.753 126.042 120.200 0.148 0.000 2.447 221 E HA 0.679 5.029 4.350 0.000 0.000 0.279 221 E C -0.667 175.981 176.600 0.080 0.000 1.053 221 E CA -0.844 55.683 56.400 0.212 0.000 0.840 221 E CB 1.622 31.570 29.700 0.413 0.000 1.409 221 E HN 1.091 nan 8.360 nan 0.000 0.461 222 A N 0.089 122.947 122.820 0.063 0.000 2.839 222 A HA -0.079 4.241 4.320 0.000 0.000 0.290 222 A C -2.376 175.150 177.584 -0.098 0.000 1.436 222 A CA 0.208 52.134 52.037 -0.185 0.000 0.731 222 A CB -1.961 16.660 19.000 -0.633 0.000 1.068 222 A HN 0.452 nan 8.150 nan 0.000 0.457 223 P HA 0.600 nan 4.420 nan 0.000 0.272 223 P C -0.403 176.983 177.300 0.142 0.000 1.223 223 P CA 0.169 63.282 63.100 0.022 0.000 0.784 223 P CB 0.591 32.264 31.700 -0.045 0.000 0.923 224 F N 1.599 121.554 119.950 0.009 0.000 2.622 224 F HA 0.478 5.005 4.527 0.000 0.000 0.318 224 F C -1.325 174.556 175.800 0.135 0.000 1.135 224 F CA -0.757 57.283 58.000 0.066 0.000 1.015 224 F CB 1.202 40.235 39.000 0.055 0.000 1.275 224 F HN 0.083 nan 8.300 nan 0.000 0.457 225 I N 6.746 127.159 120.570 -0.262 0.000 2.406 225 I HA 0.448 4.618 4.170 0.000 0.000 0.290 225 I C -1.406 174.763 176.117 0.086 0.000 0.999 225 I CA -0.968 60.327 61.300 -0.008 0.000 1.124 225 I CB 1.810 39.764 38.000 -0.077 0.000 1.289 225 I HN 0.427 nan 8.210 nan 0.000 0.441 226 L N 6.654 128.105 121.223 0.379 0.000 2.341 226 L HA 0.575 4.915 4.340 0.000 0.000 0.278 226 L C -0.271 176.783 176.870 0.306 0.000 1.005 226 L CA -0.511 54.563 54.840 0.390 0.000 0.818 226 L CB 1.445 43.843 42.059 0.566 0.000 1.259 226 L HN 0.514 nan 8.230 nan 0.000 0.418 227 R N 3.725 124.305 120.500 0.133 0.000 2.265 227 R HA 0.568 4.909 4.340 0.000 0.000 0.314 227 R C -1.237 175.032 176.300 -0.052 0.000 1.053 227 R CA -0.129 55.905 56.100 -0.110 0.000 0.931 227 R CB 0.514 30.678 30.300 -0.227 0.000 1.024 227 R HN 0.588 nan 8.270 nan 0.000 0.457 228 K N 3.540 123.900 120.400 -0.067 0.000 2.581 228 K HA 0.495 4.815 4.320 0.000 0.000 0.249 228 K C 0.015 176.502 176.600 -0.189 0.000 0.966 228 K CA 0.274 56.440 56.287 -0.202 0.000 0.811 228 K CB 1.353 33.530 32.500 -0.539 0.000 1.223 228 K HN 0.675 nan 8.250 nan 0.000 0.438 229 G N 3.425 112.088 108.800 -0.229 0.000 2.629 229 G HA2 -0.342 3.618 3.960 0.000 0.000 0.313 229 G HA3 -0.342 3.618 3.960 0.000 0.000 0.313 229 G C 0.221 174.999 174.900 -0.203 0.000 1.217 229 G CA 0.610 45.599 45.100 -0.185 0.000 0.994 229 G HN 0.672 nan 8.290 nan 0.000 0.549 230 D N 0.245 120.519 120.400 -0.209 0.000 2.339 230 D HA 0.302 4.942 4.640 0.000 0.000 0.217 230 D C 0.123 176.108 176.300 -0.525 0.000 1.050 230 D CA 0.558 54.342 54.000 -0.361 0.000 0.856 230 D CB 0.180 40.726 40.800 -0.424 0.000 0.922 230 D HN 0.305 nan 8.370 nan 0.000 0.518 231 Y N -0.582 119.498 120.300 -0.367 0.000 2.485 231 Y HA 0.331 4.881 4.550 0.000 0.000 0.345 231 Y C -0.390 175.179 175.900 -0.551 0.000 0.998 231 Y CA -1.091 56.719 58.100 -0.483 0.000 1.059 231 Y CB 1.119 39.133 38.460 -0.743 0.000 1.234 231 Y HN -0.210 nan 8.280 nan 0.000 0.461 232 Y N 1.802 121.999 120.300 -0.171 0.000 2.327 232 Y HA 0.345 4.895 4.550 0.000 0.000 0.336 232 Y C -0.978 174.852 175.900 -0.117 0.000 1.035 232 Y CA -0.577 57.496 58.100 -0.046 0.000 1.165 232 Y CB 0.532 38.996 38.460 0.007 0.000 1.181 232 Y HN 0.430 nan 8.280 nan 0.000 0.494 233 Y N 3.632 124.058 120.300 0.210 0.000 2.335 233 Y HA 0.396 4.947 4.550 0.000 0.000 0.338 233 Y C -0.627 175.179 175.900 -0.155 0.000 0.977 233 Y CA -1.026 57.074 58.100 0.001 0.000 1.114 233 Y CB 1.372 39.757 38.460 -0.124 0.000 1.182 233 Y HN 0.434 nan 8.280 nan 0.000 0.463 234 L N 5.335 126.446 121.223 -0.186 0.000 2.257 234 L HA 0.554 4.895 4.340 0.000 0.000 0.290 234 L C -1.519 175.130 176.870 -0.368 0.000 1.044 234 L CA -0.442 54.158 54.840 -0.399 0.000 0.810 234 L CB -0.376 41.139 42.059 -0.906 0.000 1.193 234 L HN 0.347 nan 8.230 nan 0.000 0.425 235 F N 4.435 124.377 119.950 -0.012 0.000 2.385 235 F HA 0.784 5.312 4.527 0.000 0.000 0.336 235 F C 0.670 176.398 175.800 -0.119 0.000 1.100 235 F CA 0.008 57.971 58.000 -0.062 0.000 1.116 235 F CB 1.473 40.444 39.000 -0.047 0.000 1.166 235 F HN 0.669 nan 8.300 nan 0.000 0.511 236 A N 0.982 123.786 122.820 -0.027 0.000 2.594 236 A HA 0.758 5.078 4.320 0.000 0.000 0.291 236 A C -1.201 176.248 177.584 -0.225 0.000 1.105 236 A CA -0.786 51.191 52.037 -0.100 0.000 0.694 236 A CB 1.233 20.189 19.000 -0.074 0.000 1.291 236 A HN 0.543 nan 8.150 nan 0.000 0.410 237 S N 0.515 116.080 115.700 -0.225 0.000 2.462 237 S HA 0.589 5.059 4.470 0.000 0.000 0.294 237 S C -1.246 173.277 174.600 -0.127 0.000 1.144 237 S CA -0.166 57.794 58.200 -0.400 0.000 1.088 237 S CB 0.251 63.053 63.200 -0.664 0.000 1.009 237 S HN 0.477 nan 8.310 nan 0.000 0.484 238 W N 1.400 122.389 121.300 -0.518 0.000 2.639 238 W HA 0.699 5.359 4.660 0.000 0.000 0.347 238 W C 0.698 177.102 176.519 -0.191 0.000 1.067 238 W CA -0.369 56.751 57.345 -0.376 0.000 1.218 238 W CB 0.809 29.982 29.460 -0.478 0.000 1.393 238 W HN 1.074 nan 8.180 nan 0.000 0.557 239 G N 0.857 109.776 108.800 0.199 0.000 2.627 239 G HA2 -0.159 3.802 3.960 0.000 0.000 0.214 239 G HA3 -0.159 3.802 3.960 0.000 0.000 0.214 239 G C -1.835 173.318 174.900 0.423 0.000 1.331 239 G CA -1.059 44.215 45.100 0.290 0.000 0.891 239 G HN 0.514 nan 8.290 nan 0.000 0.539 240 L N 0.846 122.284 121.223 0.358 0.000 2.280 240 L HA 0.528 4.869 4.340 0.000 0.000 0.287 240 L C 1.550 178.475 176.870 0.091 0.000 1.023 240 L CA -0.759 54.239 54.840 0.262 0.000 0.819 240 L CB 1.078 43.243 42.059 0.176 0.000 1.212 240 L HN 1.077 nan 8.230 nan 0.000 0.420 241 C N 0.435 119.589 119.300 -0.243 0.000 2.553 241 C HA 0.378 4.838 4.460 0.000 0.000 0.345 241 C C 1.607 176.453 174.990 -0.241 0.000 1.369 241 C CA -0.530 58.196 59.018 -0.487 0.000 2.447 241 C CB 0.549 27.772 27.740 -0.862 0.000 2.358 241 C HN 1.123 nan 8.230 nan 0.000 0.676 242 C N -0.508 118.573 119.300 -0.364 0.000 4.397 242 C HA -0.103 4.358 4.460 0.000 0.000 0.291 242 C C 1.055 175.851 174.990 -0.324 0.000 1.408 242 C CA 0.827 59.632 59.018 -0.355 0.000 1.971 242 C CB -3.256 24.335 27.740 -0.248 0.000 1.258 242 C HN 0.978 nan 8.230 nan 0.000 0.795 243 R N 0.084 120.372 120.500 -0.353 0.000 2.596 243 R HA 0.103 4.443 4.340 0.000 0.000 0.369 243 R C 1.218 177.302 176.300 -0.360 0.000 1.042 243 R CA 0.021 55.967 56.100 -0.256 0.000 1.120 243 R CB 0.352 30.564 30.300 -0.146 0.000 1.353 243 R HN 0.767 nan 8.270 nan 0.000 0.564 244 K N -1.501 118.597 120.400 -0.504 0.000 1.751 244 K HA -0.246 4.074 4.320 0.000 0.000 0.134 244 K C 1.224 177.219 176.600 -1.009 0.000 1.167 244 K CA 1.622 57.395 56.287 -0.858 0.000 0.330 244 K CB -1.788 30.215 32.500 -0.828 0.000 0.663 244 K HN 0.354 nan 8.250 nan 0.000 0.817 245 G N 1.523 109.628 108.800 -1.159 0.000 2.509 245 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 245 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 245 G C 0.812 175.586 174.900 -0.209 0.000 1.124 245 G CA 1.235 45.992 45.100 -0.572 0.000 0.776 245 G HN 0.478 nan 8.290 nan 0.000 0.547 246 D N 0.157 120.434 120.400 -0.205 0.000 2.349 246 D HA 0.112 4.752 4.640 0.000 0.000 0.214 246 D C 0.856 177.135 176.300 -0.035 0.000 1.063 246 D CA 0.072 54.021 54.000 -0.085 0.000 0.847 246 D CB 0.408 41.161 40.800 -0.079 0.000 0.933 246 D HN 0.062 nan 8.370 nan 0.000 0.513 247 S N 0.138 115.799 115.700 -0.064 0.000 2.549 247 S HA 0.118 4.588 4.470 0.000 0.000 0.286 247 S C 1.394 176.083 174.600 0.148 0.000 1.314 247 S CA 0.132 58.345 58.200 0.022 0.000 1.062 247 S CB 1.034 64.220 63.200 -0.024 0.000 0.865 247 S HN 0.310 nan 8.310 nan 0.000 0.498 248 T N -0.698 113.991 114.554 0.224 0.000 3.084 248 T HA 0.190 4.540 4.350 0.000 0.000 0.270 248 T C 0.037 175.020 174.700 0.472 0.000 1.008 248 T CA -0.350 61.928 62.100 0.297 0.000 0.900 248 T CB -0.267 68.751 68.868 0.251 0.000 1.084 248 T HN 0.451 nan 8.240 nan 0.000 0.538 249 Y N 5.260 125.735 120.300 0.292 0.000 2.721 249 Y HA 0.287 4.837 4.550 0.000 0.000 0.329 249 Y C 0.898 176.978 175.900 0.300 0.000 1.211 249 Y CA -0.486 57.777 58.100 0.272 0.000 1.512 249 Y CB 0.021 38.667 38.460 0.312 0.000 1.249 249 Y HN 0.503 nan 8.280 nan 0.000 0.549 250 H N 3.485 122.579 119.070 0.040 0.000 2.933 250 H HA 0.541 5.097 4.556 0.000 0.000 0.310 250 H C -1.895 173.311 175.328 -0.203 0.000 1.351 250 H CA -1.212 54.804 56.048 -0.053 0.000 1.137 250 H CB 0.875 30.649 29.762 0.021 0.000 1.853 250 H HN 0.549 nan 8.280 nan 0.000 0.539 251 L N 1.649 122.803 121.223 -0.115 0.000 2.334 251 L HA 0.581 4.921 4.340 0.000 0.000 0.276 251 L C 0.197 176.925 176.870 -0.236 0.000 1.014 251 L CA -1.200 53.496 54.840 -0.239 0.000 0.815 251 L CB 1.895 43.852 42.059 -0.170 0.000 1.268 251 L HN 0.578 nan 8.230 nan 0.000 0.428 252 V N 1.089 120.767 119.914 -0.394 0.000 3.126 252 V HA 0.843 4.964 4.120 0.000 0.000 0.314 252 V C -0.927 175.003 176.094 -0.273 0.000 1.138 252 V CA -0.762 61.263 62.300 -0.458 0.000 1.034 252 V CB 2.293 33.511 31.823 -1.009 0.000 1.075 252 V HN 0.494 nan 8.190 nan 0.000 0.442 253 V N 0.132 119.903 119.914 -0.239 0.000 3.087 253 V HA 0.995 5.115 4.120 0.000 0.000 0.306 253 V C 0.026 176.110 176.094 -0.017 0.000 1.187 253 V CA 0.623 62.822 62.300 -0.168 0.000 0.999 253 V CB 2.036 33.767 31.823 -0.153 0.000 1.049 253 V HN 1.712 nan 8.190 nan 0.000 0.431 254 G N 4.062 112.908 108.800 0.076 0.000 2.695 254 G HA2 0.828 4.788 3.960 0.000 0.000 0.290 254 G HA3 0.828 4.788 3.960 0.000 0.000 0.290 254 G C -1.483 173.576 174.900 0.265 0.000 1.410 254 G CA -0.849 44.412 45.100 0.268 0.000 0.844 254 G HN 1.061 nan 8.290 nan 0.000 0.478 255 R N -1.322 119.285 120.500 0.178 0.000 2.771 255 R HA 0.847 5.187 4.340 0.000 0.000 0.274 255 R C -1.487 174.729 176.300 -0.139 0.000 0.987 255 R CA -0.796 55.200 56.100 -0.172 0.000 0.908 255 R CB 2.000 31.697 30.300 -1.005 0.000 1.213 255 R HN 0.696 nan 8.270 nan 0.000 0.468 256 S N 0.155 115.723 115.700 -0.220 0.000 2.541 256 S HA 0.288 4.758 4.470 0.000 0.000 0.271 256 S C -0.223 174.272 174.600 -0.174 0.000 1.133 256 S CA -0.764 57.215 58.200 -0.369 0.000 0.876 256 S CB 2.160 64.695 63.200 -1.109 0.000 1.105 256 S HN 0.776 nan 8.310 nan 0.000 0.470 257 K N 1.094 121.350 120.400 -0.240 0.000 2.167 257 K HA 0.223 4.544 4.320 0.000 0.000 0.203 257 K C 0.312 176.836 176.600 -0.126 0.000 1.052 257 K CA 1.154 57.264 56.287 -0.295 0.000 0.956 257 K CB 0.146 32.444 32.500 -0.336 0.000 0.735 257 K HN 0.478 nan 8.250 nan 0.000 0.451 258 Q N -0.133 119.519 119.800 -0.246 0.000 2.274 258 Q HA 0.095 4.435 4.340 0.000 0.000 0.260 258 Q C 0.763 176.345 176.000 -0.697 0.000 0.974 258 Q CA -0.179 55.418 55.803 -0.343 0.000 0.876 258 Q CB 1.869 30.417 28.738 -0.317 0.000 1.297 258 Q HN -0.121 nan 8.270 nan 0.000 0.446 259 V N 2.851 122.087 119.914 -1.130 0.000 2.453 259 V HA -0.245 3.875 4.120 0.000 0.000 0.252 259 V C 1.725 177.305 176.094 -0.858 0.000 1.068 259 V CA 2.814 64.327 62.300 -1.311 0.000 1.070 259 V CB -0.331 30.622 31.823 -1.450 0.000 0.664 259 V HN 0.986 nan 8.190 nan 0.000 0.461 260 T N -2.103 111.898 114.554 -0.922 0.000 3.215 260 T HA 0.456 4.806 4.350 0.000 0.000 0.254 260 T C 0.875 175.241 174.700 -0.557 0.000 1.149 260 T CA 0.667 62.230 62.100 -0.896 0.000 1.042 260 T CB -0.442 67.646 68.868 -1.300 0.000 0.966 260 T HN 1.409 nan 8.240 nan 0.000 0.534 261 G N 2.004 110.448 108.800 -0.594 0.000 2.685 261 G HA2 0.055 4.015 3.960 0.000 0.000 0.387 261 G HA3 0.055 4.015 3.960 0.000 0.000 0.387 261 G C -3.096 171.570 174.900 -0.389 0.000 1.324 261 G CA -0.744 44.018 45.100 -0.563 0.000 0.878 261 G HN 0.436 nan 8.290 nan 0.000 0.527 262 P HA 0.532 nan 4.420 nan 0.000 0.288 262 P C -1.138 176.016 177.300 -0.243 0.000 1.267 262 P CA -0.407 62.591 63.100 -0.169 0.000 0.815 262 P CB 0.578 32.244 31.700 -0.057 0.000 0.989 263 Y N 1.808 122.082 120.300 -0.044 0.000 2.404 263 Y HA 0.261 4.811 4.550 0.000 0.000 0.344 263 Y C 0.774 176.688 175.900 0.024 0.000 0.995 263 Y CA -0.111 57.973 58.100 -0.026 0.000 1.201 263 Y CB 0.432 38.866 38.460 -0.044 0.000 1.151 263 Y HN 0.068 nan 8.280 nan 0.000 0.517 264 L N 4.433 125.749 121.223 0.155 0.000 2.309 264 L HA 0.352 4.692 4.340 0.000 0.000 0.282 264 L C -0.021 177.008 176.870 0.264 0.000 1.036 264 L CA -1.137 53.803 54.840 0.166 0.000 0.806 264 L CB 1.239 43.382 42.059 0.139 0.000 1.220 264 L HN 0.638 nan 8.230 nan 0.000 0.429 265 D N 1.650 122.140 120.400 0.149 0.000 2.440 265 D HA 0.082 4.722 4.640 0.000 0.000 0.269 265 D C 0.637 176.845 176.300 -0.154 0.000 1.249 265 D CA -0.366 53.638 54.000 0.007 0.000 1.055 265 D CB 0.700 41.442 40.800 -0.097 0.000 1.104 265 D HN 0.320 nan 8.370 nan 0.000 0.561 266 K N -1.639 118.371 120.400 -0.651 0.000 2.280 266 K HA -0.067 4.253 4.320 0.000 0.000 0.202 266 K C 1.570 178.023 176.600 -0.244 0.000 1.047 266 K CA 1.535 57.373 56.287 -0.748 0.000 0.942 266 K CB -0.335 31.594 32.500 -0.951 0.000 0.739 266 K HN 0.675 nan 8.250 nan 0.000 0.457 267 T N -2.899 111.562 114.554 -0.155 0.000 3.144 267 T HA 0.200 4.550 4.350 0.000 0.000 0.249 267 T C 1.150 175.849 174.700 -0.001 0.000 1.089 267 T CA 0.267 62.330 62.100 -0.062 0.000 0.989 267 T CB 0.454 69.293 68.868 -0.049 0.000 0.992 267 T HN 0.300 nan 8.240 nan 0.000 0.540 268 G N 1.578 110.397 108.800 0.032 0.000 2.137 268 G HA2 -0.261 3.699 3.960 0.000 0.000 0.237 268 G HA3 -0.261 3.699 3.960 0.000 0.000 0.237 268 G C -0.031 174.904 174.900 0.058 0.000 1.002 268 G CA -0.028 45.113 45.100 0.068 0.000 0.702 268 G HN 0.812 nan 8.290 nan 0.000 0.515 269 R N 0.539 121.070 120.500 0.052 0.000 2.294 269 R HA 0.405 4.745 4.340 0.000 0.000 0.319 269 R C -0.509 175.840 176.300 0.080 0.000 0.984 269 R CA -0.740 55.395 56.100 0.059 0.000 0.861 269 R CB 0.570 30.903 30.300 0.054 0.000 1.104 269 R HN 0.122 nan 8.270 nan 0.000 0.451 270 D N 4.308 124.754 120.400 0.076 0.000 2.493 270 D HA -0.083 4.557 4.640 0.000 0.000 0.240 270 D C 1.101 177.468 176.300 0.112 0.000 1.142 270 D CA 0.492 54.545 54.000 0.089 0.000 0.872 270 D CB 0.855 41.695 40.800 0.067 0.000 1.173 270 D HN 0.582 nan 8.370 nan 0.000 0.467 271 M N 2.831 122.514 119.600 0.138 0.000 2.460 271 M HA -0.141 4.339 4.480 0.000 0.000 0.263 271 M C 1.225 177.602 176.300 0.128 0.000 1.071 271 M CA 0.526 55.916 55.300 0.150 0.000 1.096 271 M CB -0.070 32.610 32.600 0.134 0.000 1.408 271 M HN 0.307 nan 8.290 nan 0.000 0.463 272 N N 0.400 119.164 118.700 0.107 0.000 2.512 272 N HA -0.072 4.668 4.740 0.000 0.000 0.183 272 N C 0.626 176.177 175.510 0.068 0.000 1.073 272 N CA 0.880 53.981 53.050 0.085 0.000 0.911 272 N CB 0.132 38.667 38.487 0.080 0.000 0.964 272 N HN 0.495 nan 8.380 nan 0.000 0.447 273 Q N -0.940 118.903 119.800 0.071 0.000 2.155 273 Q HA 0.290 4.630 4.340 0.000 0.000 0.273 273 Q C 0.153 176.186 176.000 0.053 0.000 0.857 273 Q CA -0.216 55.617 55.803 0.050 0.000 1.116 273 Q CB 0.935 29.699 28.738 0.043 0.000 1.209 273 Q HN 0.278 nan 8.270 nan 0.000 0.460 274 G N 0.277 109.126 108.800 0.083 0.000 2.141 274 G HA2 -0.222 3.738 3.960 0.000 0.000 0.231 274 G HA3 -0.222 3.738 3.960 0.000 0.000 0.231 274 G C 0.444 175.500 174.900 0.260 0.000 0.984 274 G CA -0.314 44.844 45.100 0.097 0.000 0.660 274 G HN 0.521 nan 8.290 nan 0.000 0.525 275 G N -0.551 108.386 108.800 0.228 0.000 2.636 275 G HA2 0.718 4.678 3.960 0.000 0.000 0.246 275 G HA3 0.718 4.678 3.960 0.000 0.000 0.246 275 G C 0.505 175.568 174.900 0.272 0.000 1.216 275 G CA 0.344 45.579 45.100 0.225 0.000 0.854 275 G HN 1.778 nan 8.290 nan 0.000 0.572 276 G N -1.053 107.788 108.800 0.069 0.000 2.050 276 G HA2 0.400 4.361 3.960 0.000 0.000 0.274 276 G HA3 0.400 4.361 3.960 0.000 0.000 0.274 276 G C -0.786 173.900 174.900 -0.357 0.000 1.733 276 G CA -0.478 44.466 45.100 -0.261 0.000 0.905 276 G HN 0.751 nan 8.290 nan 0.000 0.728 277 S N 0.659 116.169 115.700 -0.316 0.000 2.480 277 S HA 0.519 4.990 4.470 0.000 0.000 0.286 277 S C 0.403 174.832 174.600 -0.285 0.000 1.180 277 S CA -0.601 57.418 58.200 -0.302 0.000 1.075 277 S CB 1.306 64.264 63.200 -0.404 0.000 0.996 277 S HN 0.985 nan 8.310 nan 0.000 0.487 278 L N 4.865 125.955 121.223 -0.222 0.000 2.513 278 L HA 0.146 4.486 4.340 0.000 0.000 0.272 278 L C 0.549 177.340 176.870 -0.133 0.000 1.187 278 L CA 0.528 55.275 54.840 -0.156 0.000 0.895 278 L CB 0.323 42.314 42.059 -0.114 0.000 1.147 278 L HN 0.758 nan 8.230 nan 0.000 0.483 279 L N 6.684 127.846 121.223 -0.102 0.000 2.349 279 L HA 0.521 4.861 4.340 0.000 0.000 0.200 279 L C 0.164 176.987 176.870 -0.078 0.000 1.064 279 L CA 0.750 55.541 54.840 -0.082 0.000 0.821 279 L CB 0.287 42.321 42.059 -0.040 0.000 1.027 279 L HN 0.627 nan 8.230 nan 0.000 0.476 280 I N 0.156 120.689 120.570 -0.062 0.000 2.787 280 I HA 0.331 4.501 4.170 0.000 0.000 0.294 280 I C -1.547 174.568 176.117 -0.003 0.000 1.365 280 I CA -0.549 60.719 61.300 -0.053 0.000 1.029 280 I CB 1.505 39.452 38.000 -0.089 0.000 1.313 280 I HN 0.250 nan 8.210 nan 0.000 0.431 281 K N 5.253 125.656 120.400 0.005 0.000 2.433 281 K HA 0.858 5.178 4.320 0.000 0.000 0.252 281 K C -0.213 176.437 176.600 0.084 0.000 1.015 281 K CA -0.805 55.513 56.287 0.051 0.000 0.860 281 K CB 1.679 34.150 32.500 -0.048 0.000 1.359 281 K HN 0.565 nan 8.250 nan 0.000 0.452 282 G N 0.072 108.961 108.800 0.148 0.000 2.525 282 G HA2 0.317 4.277 3.960 0.000 0.000 0.276 282 G HA3 0.317 4.277 3.960 0.000 0.000 0.276 282 G C -0.563 174.445 174.900 0.179 0.000 1.388 282 G CA -0.030 45.198 45.100 0.214 0.000 1.050 282 G HN 0.955 nan 8.290 nan 0.000 0.520 283 N N -2.925 115.905 118.700 0.217 0.000 3.689 283 N HA 0.174 4.914 4.740 0.000 0.000 0.340 283 N C 0.689 176.281 175.510 0.137 0.000 1.466 283 N CA -0.652 52.491 53.050 0.154 0.000 0.673 283 N CB 0.793 39.371 38.487 0.152 0.000 3.077 283 N HN 0.321 nan 8.380 nan 0.000 0.535 284 K N -0.584 119.869 120.400 0.089 0.000 2.211 284 K HA 0.263 4.583 4.320 0.000 0.000 0.201 284 K C 1.776 178.355 176.600 -0.035 0.000 1.052 284 K CA 0.480 56.792 56.287 0.042 0.000 0.973 284 K CB 0.067 32.580 32.500 0.021 0.000 0.766 284 K HN 0.266 nan 8.250 nan 0.000 0.466 285 R N -0.841 119.600 120.500 -0.098 0.000 2.100 285 R HA -0.023 4.318 4.340 0.000 0.000 0.220 285 R C -0.148 175.765 176.300 -0.645 0.000 1.091 285 R CA 0.870 56.719 56.100 -0.418 0.000 0.986 285 R CB 0.285 30.298 30.300 -0.478 0.000 0.888 285 R HN 0.076 nan 8.270 nan 0.000 0.444 286 W N 0.645 122.006 121.300 0.103 0.000 2.394 286 W HA 0.329 4.989 4.660 0.000 0.000 0.312 286 W C -1.098 175.547 176.519 0.211 0.000 0.981 286 W CA -0.704 56.730 57.345 0.147 0.000 1.519 286 W CB 1.307 30.831 29.460 0.107 0.000 1.304 286 W HN -0.302 nan 8.180 nan 0.000 0.412 287 V N 4.060 124.232 119.914 0.430 0.000 2.299 287 V HA 0.723 4.844 4.120 0.000 0.000 0.255 287 V C 0.779 177.168 176.094 0.492 0.000 1.100 287 V CA -0.419 62.121 62.300 0.400 0.000 0.938 287 V CB -0.141 31.907 31.823 0.375 0.000 1.139 287 V HN 0.766 nan 8.190 nan 0.000 0.490 288 G N 4.622 113.708 108.800 0.477 0.000 2.895 288 G HA2 0.198 4.158 3.960 0.000 0.000 0.686 288 G HA3 0.198 4.158 3.960 0.000 0.000 0.686 288 G C -1.300 173.967 174.900 0.612 0.000 1.108 288 G CA -0.321 45.134 45.100 0.593 0.000 0.761 288 G HN 1.478 nan 8.290 nan 0.000 0.611 289 L N -0.055 121.437 121.223 0.448 0.000 2.582 289 L HA 1.095 5.435 4.340 0.000 0.000 0.257 289 L C 0.634 177.525 176.870 0.034 0.000 0.974 289 L CA 0.155 55.097 54.840 0.170 0.000 0.851 289 L CB 1.413 43.490 42.059 0.030 0.000 1.424 289 L HN 2.504 nan 8.230 nan 0.000 0.412 290 G N -0.845 107.797 108.800 -0.263 0.000 2.491 290 G HA2 0.265 4.225 3.960 0.000 0.000 0.183 290 G HA3 0.265 4.225 3.960 0.000 0.000 0.183 290 G C -0.630 174.012 174.900 -0.430 0.000 1.221 290 G CA 0.099 44.941 45.100 -0.429 0.000 0.996 290 G HN 1.566 nan 8.290 nan 0.000 0.474 291 H N 1.250 120.112 119.070 -0.347 0.000 2.385 291 H HA -0.169 4.387 4.556 0.000 0.000 0.319 291 H C 0.835 176.057 175.328 -0.176 0.000 0.985 291 H CA 0.719 56.705 56.048 -0.104 0.000 1.067 291 H CB -1.155 28.696 29.762 0.148 0.000 1.610 291 H HN 0.744 nan 8.280 nan 0.000 0.361 292 N N 1.039 119.654 118.700 -0.141 0.000 2.434 292 N HA 0.353 5.094 4.740 0.000 0.000 0.266 292 N C -0.299 174.978 175.510 -0.388 0.000 1.223 292 N CA -0.007 52.877 53.050 -0.277 0.000 0.972 292 N CB 1.873 40.097 38.487 -0.438 0.000 1.207 292 N HN 0.346 nan 8.380 nan 0.000 0.525 293 S N -1.281 114.036 115.700 -0.638 0.000 2.810 293 S HA 0.918 5.388 4.470 0.000 0.000 0.315 293 S C -1.017 172.749 174.600 -1.390 0.000 1.138 293 S CA -0.915 56.417 58.200 -1.448 0.000 0.889 293 S CB 1.476 64.194 63.200 -0.803 0.000 1.236 293 S HN 1.078 nan 8.310 nan 0.000 0.548 294 A N 0.161 121.913 122.820 -1.779 0.000 2.566 294 A HA 0.751 5.071 4.320 0.000 0.000 0.297 294 A C -2.178 174.781 177.584 -1.040 0.000 1.059 294 A CA -0.722 50.695 52.037 -1.033 0.000 0.691 294 A CB 0.773 19.311 19.000 -0.771 0.000 1.282 294 A HN 0.805 nan 8.150 nan 0.000 0.401 295 Y N -0.435 119.638 120.300 -0.378 0.000 2.544 295 Y HA 0.553 5.103 4.550 0.000 0.000 0.342 295 Y C 0.264 175.890 175.900 -0.456 0.000 1.062 295 Y CA -0.689 57.102 58.100 -0.514 0.000 1.023 295 Y CB 2.494 40.229 38.460 -1.208 0.000 1.308 295 Y HN 0.501 nan 8.280 nan 0.000 0.457 296 T N 3.216 117.715 114.554 -0.091 0.000 2.811 296 T HA 0.192 4.542 4.350 0.000 0.000 0.309 296 T C -1.163 173.620 174.700 0.138 0.000 1.005 296 T CA -0.406 61.718 62.100 0.040 0.000 0.955 296 T CB -0.211 68.715 68.868 0.097 0.000 0.970 296 T HN 0.298 nan 8.240 nan 0.000 0.496 297 W N 2.138 123.695 121.300 0.428 0.000 2.318 297 W HA 0.295 4.955 4.660 0.000 0.000 0.315 297 W C -0.060 176.673 176.519 0.357 0.000 1.033 297 W CA -1.075 56.511 57.345 0.401 0.000 1.275 297 W CB 0.209 29.958 29.460 0.482 0.000 1.250 297 W HN 0.658 nan 8.180 nan 0.000 0.421 298 D N 1.695 122.367 120.400 0.454 0.000 2.835 298 D HA -0.151 4.489 4.640 0.000 0.000 0.230 298 D C 1.303 177.755 176.300 0.252 0.000 1.130 298 D CA 2.051 56.240 54.000 0.315 0.000 0.738 298 D CB -1.205 39.788 40.800 0.322 0.000 1.090 298 D HN 0.864 nan 8.370 nan 0.000 0.433 299 G N -0.481 108.450 108.800 0.218 0.000 2.155 299 G HA2 -0.371 3.589 3.960 0.000 0.000 0.257 299 G HA3 -0.371 3.589 3.960 0.000 0.000 0.257 299 G C 0.292 175.278 174.900 0.144 0.000 0.983 299 G CA 1.100 46.290 45.100 0.151 0.000 0.676 299 G HN 0.504 nan 8.290 nan 0.000 0.528 300 K N -0.056 120.465 120.400 0.202 0.000 2.340 300 K HA 0.592 4.912 4.320 0.000 0.000 0.244 300 K C -1.272 175.324 176.600 -0.007 0.000 0.973 300 K CA -1.008 55.315 56.287 0.060 0.000 0.828 300 K CB 1.359 33.873 32.500 0.023 0.000 1.226 300 K HN 0.050 nan 8.250 nan 0.000 0.437 301 D N 0.855 121.084 120.400 -0.286 0.000 2.350 301 D HA 0.358 4.998 4.640 0.000 0.000 0.245 301 D C -1.108 174.817 176.300 -0.624 0.000 1.036 301 D CA -0.211 53.649 54.000 -0.234 0.000 0.848 301 D CB 1.077 41.910 40.800 0.054 0.000 1.307 301 D HN 0.264 nan 8.370 nan 0.000 0.469 302 Y N 0.161 120.334 120.300 -0.212 0.000 2.477 302 Y HA 0.444 4.994 4.550 0.000 0.000 0.347 302 Y C -0.446 175.252 175.900 -0.335 0.000 0.981 302 Y CA -1.186 56.772 58.100 -0.237 0.000 1.033 302 Y CB 1.708 40.101 38.460 -0.112 0.000 1.245 302 Y HN 0.169 nan 8.280 nan 0.000 0.455 303 L N 3.543 124.632 121.223 -0.223 0.000 2.282 303 L HA 0.768 5.108 4.340 0.000 0.000 0.288 303 L C -1.151 175.554 176.870 -0.276 0.000 1.033 303 L CA -0.509 54.117 54.840 -0.357 0.000 0.807 303 L CB 1.027 42.844 42.059 -0.404 0.000 1.209 303 L HN 0.473 nan 8.230 nan 0.000 0.423 304 V N 6.462 126.197 119.914 -0.299 0.000 2.444 304 V HA 0.660 4.780 4.120 0.000 0.000 0.294 304 V C -0.421 175.536 176.094 -0.229 0.000 1.022 304 V CA -0.521 61.663 62.300 -0.194 0.000 0.850 304 V CB 1.361 33.178 31.823 -0.010 0.000 0.992 304 V HN 0.754 nan 8.190 nan 0.000 0.426 305 L N 1.885 122.979 121.223 -0.215 0.000 2.654 305 L HA 0.751 5.091 4.340 0.000 0.000 0.257 305 L C -0.538 176.227 176.870 -0.175 0.000 1.093 305 L CA -0.758 53.943 54.840 -0.231 0.000 0.903 305 L CB 1.836 43.714 42.059 -0.301 0.000 1.520 305 L HN 0.767 nan 8.230 nan 0.000 0.402 306 H N -0.177 118.784 119.070 -0.182 0.000 2.573 306 H HA 0.967 5.523 4.556 0.000 0.000 0.351 306 H C -1.448 173.710 175.328 -0.283 0.000 1.163 306 H CA -0.729 55.173 56.048 -0.243 0.000 1.205 306 H CB 2.028 31.604 29.762 -0.309 0.000 1.605 306 H HN 1.040 nan 8.280 nan 0.000 0.525 307 A N 2.544 125.307 122.820 -0.095 0.000 2.449 307 A HA 0.452 4.773 4.320 0.000 0.000 0.302 307 A C -1.911 175.761 177.584 0.146 0.000 1.048 307 A CA -0.828 51.191 52.037 -0.030 0.000 0.708 307 A CB 1.121 20.054 19.000 -0.112 0.000 1.274 307 A HN 0.624 nan 8.150 nan 0.000 0.410 308 Y N 0.973 121.589 120.300 0.527 0.000 2.404 308 Y HA 0.360 4.911 4.550 0.000 0.000 0.344 308 Y C 0.767 176.889 175.900 0.370 0.000 0.995 308 Y CA -0.060 58.301 58.100 0.436 0.000 1.201 308 Y CB 0.899 39.587 38.460 0.380 0.000 1.151 308 Y HN 0.736 nan 8.280 nan 0.000 0.517 309 E N 2.674 123.040 120.200 0.276 0.000 2.070 309 E HA 0.307 4.657 4.350 0.000 0.000 0.282 309 E C 0.734 177.134 176.600 -0.334 0.000 1.104 309 E CA -0.080 56.146 56.400 -0.290 0.000 0.876 309 E CB 0.698 30.219 29.700 -0.298 0.000 1.055 309 E HN 0.912 nan 8.360 nan 0.000 0.401 310 A N 4.434 126.982 122.820 -0.454 0.000 1.986 310 A HA -0.239 4.081 4.320 0.000 0.000 0.220 310 A C 2.080 179.307 177.584 -0.596 0.000 1.171 310 A CA 1.920 53.550 52.037 -0.679 0.000 0.640 310 A CB -0.393 18.379 19.000 -0.380 0.000 0.811 310 A HN 0.712 nan 8.150 nan 0.000 0.451 311 A N -0.965 121.595 122.820 -0.433 0.000 2.014 311 A HA -0.009 4.311 4.320 0.000 0.000 0.218 311 A C 1.382 178.822 177.584 -0.241 0.000 1.163 311 A CA 1.583 53.439 52.037 -0.303 0.000 0.652 311 A CB -0.181 18.668 19.000 -0.252 0.000 0.808 311 A HN 0.394 nan 8.150 nan 0.000 0.449 312 D N -0.312 119.949 120.400 -0.232 0.000 3.035 312 D HA 0.133 4.773 4.640 0.000 0.000 0.290 312 D C 0.022 176.261 176.300 -0.101 0.000 1.360 312 D CA -0.397 53.527 54.000 -0.127 0.000 0.862 312 D CB -0.998 39.762 40.800 -0.067 0.000 1.078 312 D HN 0.213 nan 8.370 nan 0.000 0.487 313 N N 1.278 119.878 118.700 -0.166 0.000 2.741 313 N HA -0.281 4.459 4.740 0.000 0.000 0.251 313 N C -0.529 175.033 175.510 0.086 0.000 1.112 313 N CA 0.756 53.767 53.050 -0.065 0.000 0.750 313 N CB -1.101 37.396 38.487 0.017 0.000 1.119 313 N HN 0.479 nan 8.380 nan 0.000 0.561 314 Y N -3.487 116.837 120.300 0.039 0.000 4.079 314 Y HA -0.256 4.295 4.550 0.000 0.000 0.223 314 Y C 0.654 176.684 175.900 0.218 0.000 1.155 314 Y CA 0.607 58.777 58.100 0.117 0.000 1.805 314 Y CB -1.770 36.712 38.460 0.036 0.000 1.571 314 Y HN 0.333 nan 8.280 nan 0.000 0.654 315 L N 3.036 124.406 121.223 0.244 0.000 2.361 315 L HA 0.220 4.560 4.340 0.000 0.000 0.278 315 L C 0.717 177.752 176.870 0.274 0.000 1.113 315 L CA -0.568 54.413 54.840 0.234 0.000 0.849 315 L CB 0.603 42.737 42.059 0.124 0.000 1.155 315 L HN 0.223 nan 8.230 nan 0.000 0.452 316 Q N 4.126 124.103 119.800 0.296 0.000 2.315 316 Q HA 0.108 4.449 4.340 0.000 0.000 0.289 316 Q C -1.101 174.958 176.000 0.100 0.000 1.044 316 Q CA 0.315 56.171 55.803 0.088 0.000 0.920 316 Q CB 0.509 29.185 28.738 -0.104 0.000 1.214 316 Q HN 0.451 nan 8.270 nan 0.000 0.392 317 K N 2.368 122.844 120.400 0.126 0.000 2.318 317 K HA 0.400 4.720 4.320 0.000 0.000 0.249 317 K C -0.325 176.300 176.600 0.042 0.000 0.942 317 K CA -1.291 55.067 56.287 0.118 0.000 0.808 317 K CB 1.704 34.351 32.500 0.244 0.000 1.189 317 K HN 0.674 nan 8.250 nan 0.000 0.428 318 L N 2.043 123.277 121.223 0.018 0.000 2.490 318 L HA 0.115 4.455 4.340 0.000 0.000 0.274 318 L C -0.577 176.312 176.870 0.032 0.000 1.201 318 L CA 1.088 55.924 54.840 -0.007 0.000 0.869 318 L CB 0.219 42.243 42.059 -0.059 0.000 1.123 318 L HN 0.316 nan 8.230 nan 0.000 0.484 319 K N 6.702 127.027 120.400 -0.127 0.000 2.501 319 K HA 0.502 4.822 4.320 0.000 0.000 0.252 319 K C -1.320 174.968 176.600 -0.519 0.000 0.934 319 K CA -0.307 55.815 56.287 -0.275 0.000 0.797 319 K CB 2.025 34.348 32.500 -0.294 0.000 1.270 319 K HN 0.588 nan 8.250 nan 0.000 0.431 320 I N 4.494 124.433 120.570 -1.052 0.000 2.382 320 I HA 0.371 4.542 4.170 0.000 0.000 0.286 320 I C -0.372 175.457 176.117 -0.480 0.000 1.002 320 I CA -0.778 60.103 61.300 -0.698 0.000 1.135 320 I CB 1.068 38.647 38.000 -0.701 0.000 1.288 320 I HN 0.196 nan 8.210 nan 0.000 0.448 321 L N 5.016 126.088 121.223 -0.253 0.000 2.342 321 L HA 0.524 4.864 4.340 0.000 0.000 0.271 321 L C -0.137 176.633 176.870 -0.166 0.000 1.008 321 L CA -1.011 53.717 54.840 -0.187 0.000 0.818 321 L CB 1.445 43.374 42.059 -0.216 0.000 1.296 321 L HN 0.507 nan 8.230 nan 0.000 0.427 322 N N 2.226 120.805 118.700 -0.202 0.000 2.447 322 N HA 0.128 4.868 4.740 0.000 0.000 0.263 322 N C -0.657 174.484 175.510 -0.614 0.000 1.226 322 N CA -0.076 52.705 53.050 -0.447 0.000 0.906 322 N CB 1.549 39.782 38.487 -0.423 0.000 1.060 322 N HN 0.342 nan 8.380 nan 0.000 0.468 323 L N 5.448 126.262 121.223 -0.681 0.000 2.277 323 L HA 0.259 4.599 4.340 0.000 0.000 0.284 323 L C -0.101 176.322 176.870 -0.745 0.000 1.028 323 L CA -0.444 54.013 54.840 -0.638 0.000 0.835 323 L CB 0.138 41.899 42.059 -0.497 0.000 1.215 323 L HN 0.490 nan 8.230 nan 0.000 0.425 324 H N 2.842 121.614 119.070 -0.496 0.000 2.523 324 H HA 0.414 4.970 4.556 0.000 0.000 0.345 324 H C -1.363 173.501 175.328 -0.772 0.000 1.261 324 H CA -0.272 55.531 56.048 -0.409 0.000 1.343 324 H CB 0.980 30.622 29.762 -0.198 0.000 1.650 324 H HN 0.567 nan 8.280 nan 0.000 0.591 325 W N 1.129 122.472 121.300 0.072 0.000 2.900 325 W HA 0.160 4.820 4.660 0.000 0.000 0.336 325 W C -0.409 176.123 176.519 0.021 0.000 1.064 325 W CA -0.747 56.599 57.345 0.001 0.000 1.237 325 W CB 0.978 30.405 29.460 -0.054 0.000 1.391 325 W HN 0.578 nan 8.180 nan 0.000 0.468 326 D N 0.148 120.685 120.400 0.229 0.000 2.414 326 D HA 0.303 4.944 4.640 0.000 0.000 0.251 326 D C 1.475 177.871 176.300 0.160 0.000 1.252 326 D CA -0.373 53.723 54.000 0.160 0.000 0.999 326 D CB 0.398 41.279 40.800 0.134 0.000 1.093 326 D HN 0.475 nan 8.370 nan 0.000 0.515 327 G N -1.422 107.446 108.800 0.114 0.000 2.776 327 G HA2 -0.137 3.824 3.960 0.000 0.000 0.209 327 G HA3 -0.137 3.824 3.960 0.000 0.000 0.209 327 G C 0.689 175.648 174.900 0.097 0.000 1.145 327 G CA 0.073 45.227 45.100 0.090 0.000 0.791 327 G HN 0.602 nan 8.290 nan 0.000 0.530 328 E N -0.493 119.794 120.200 0.144 0.000 2.498 328 E HA 0.256 4.607 4.350 0.000 0.000 0.203 328 E C 1.391 178.007 176.600 0.027 0.000 1.013 328 E CA 0.187 56.683 56.400 0.160 0.000 0.927 328 E CB 0.625 30.515 29.700 0.316 0.000 1.012 328 E HN 0.307 nan 8.360 nan 0.000 0.482 329 G N 1.669 110.476 108.800 0.013 0.000 2.171 329 G HA2 -0.231 3.729 3.960 0.000 0.000 0.238 329 G HA3 -0.231 3.729 3.960 0.000 0.000 0.238 329 G C -0.708 174.067 174.900 -0.208 0.000 1.039 329 G CA -0.184 44.835 45.100 -0.135 0.000 0.759 329 G HN 0.188 nan 8.290 nan 0.000 0.501 330 W N 0.412 121.837 121.300 0.208 0.000 2.656 330 W HA 0.577 5.237 4.660 0.000 0.000 0.327 330 W C -1.953 174.539 176.519 -0.045 0.000 1.041 330 W CA -2.640 54.779 57.345 0.123 0.000 1.229 330 W CB 1.950 31.425 29.460 0.025 0.000 1.397 330 W HN -0.012 nan 8.180 nan 0.000 0.479 331 P HA 0.045 nan 4.420 nan 0.000 0.275 331 P C -1.134 175.970 177.300 -0.326 0.000 1.228 331 P CA -0.039 62.596 63.100 -0.775 0.000 0.786 331 P CB 1.239 32.347 31.700 -0.987 0.000 0.927 332 Q N 1.051 120.646 119.800 -0.342 0.000 2.389 332 Q HA 0.658 4.998 4.340 0.000 0.000 0.277 332 Q C -1.521 174.382 176.000 -0.163 0.000 1.082 332 Q CA -1.072 54.631 55.803 -0.167 0.000 0.810 332 Q CB 2.176 30.866 28.738 -0.079 0.000 1.374 332 Q HN 0.274 nan 8.270 nan 0.000 0.422 333 V N -1.488 118.355 119.914 -0.118 0.000 3.102 333 V HA 0.564 4.684 4.120 0.000 0.000 0.312 333 V C -1.060 175.001 176.094 -0.054 0.000 1.135 333 V CA -0.957 61.279 62.300 -0.107 0.000 1.022 333 V CB 1.962 33.684 31.823 -0.169 0.000 1.056 333 V HN 0.912 nan 8.190 nan 0.000 0.436 334 D N 1.269 121.648 120.400 -0.034 0.000 2.373 334 D HA 0.245 4.885 4.640 0.000 0.000 0.227 334 D C 1.037 177.313 176.300 -0.040 0.000 1.091 334 D CA -0.021 53.968 54.000 -0.019 0.000 0.840 334 D CB 1.962 42.770 40.800 0.014 0.000 1.060 334 D HN 0.919 nan 8.370 nan 0.000 0.502 335 E N 3.158 123.336 120.200 -0.036 0.000 2.265 335 E HA -0.192 4.158 4.350 0.000 0.000 0.196 335 E C 1.105 177.692 176.600 -0.020 0.000 0.996 335 E CA 1.084 57.460 56.400 -0.040 0.000 0.832 335 E CB 0.055 29.745 29.700 -0.016 0.000 0.756 335 E HN 0.318 nan 8.360 nan 0.000 0.491 336 K N 0.660 121.063 120.400 0.006 0.000 2.211 336 K HA -0.170 4.150 4.320 0.000 0.000 0.204 336 K C 1.885 178.498 176.600 0.022 0.000 1.047 336 K CA 1.530 57.836 56.287 0.033 0.000 0.935 336 K CB -0.073 32.448 32.500 0.036 0.000 0.728 336 K HN 0.270 nan 8.250 nan 0.000 0.452 337 E N 0.683 120.876 120.200 -0.011 0.000 2.333 337 E HA -0.140 4.210 4.350 0.000 0.000 0.198 337 E C 1.574 178.134 176.600 -0.066 0.000 1.007 337 E CA 0.423 56.816 56.400 -0.011 0.000 0.845 337 E CB -0.038 29.647 29.700 -0.025 0.000 0.766 337 E HN 0.272 nan 8.360 nan 0.000 0.507 338 L N 0.773 121.888 121.223 -0.181 0.000 2.131 338 L HA -0.220 4.120 4.340 0.000 0.000 0.210 338 L C 1.657 178.388 176.870 -0.232 0.000 1.092 338 L CA 0.876 55.430 54.840 -0.477 0.000 0.759 338 L CB -0.231 41.335 42.059 -0.823 0.000 0.903 338 L HN 0.124 nan 8.230 nan 0.000 0.435 339 D N -0.958 119.496 120.400 0.089 0.000 2.202 339 D HA -0.091 4.549 4.640 0.000 0.000 0.214 339 D C 2.386 178.772 176.300 0.143 0.000 0.967 339 D CA 1.573 55.718 54.000 0.242 0.000 0.871 339 D CB -0.168 40.774 40.800 0.236 0.000 1.020 339 D HN 0.263 nan 8.370 nan 0.000 0.474 340 S N -0.146 115.613 115.700 0.099 0.000 2.399 340 S HA -0.197 4.273 4.470 0.000 0.000 0.231 340 S C 0.974 175.623 174.600 0.081 0.000 1.022 340 S CA 0.210 58.457 58.200 0.079 0.000 0.983 340 S CB -0.757 62.486 63.200 0.071 0.000 0.803 340 S HN 0.271 nan 8.310 nan 0.000 0.480 341 Y N 2.203 122.496 120.300 -0.012 0.000 2.539 341 Y HA 0.562 5.113 4.550 0.000 0.000 0.352 341 Y C -0.594 175.308 175.900 0.004 0.000 1.004 341 Y CA -1.003 57.087 58.100 -0.016 0.000 1.278 341 Y CB 0.063 38.495 38.460 -0.047 0.000 1.136 341 Y HN 0.170 nan 8.280 nan 0.000 0.528 342 I N 6.830 127.083 120.570 -0.527 0.000 2.466 342 I HA 0.211 4.381 4.170 0.000 0.000 0.279 342 I C -0.406 175.417 176.117 -0.490 0.000 1.033 342 I CA -0.636 60.456 61.300 -0.347 0.000 1.123 342 I CB 1.131 39.053 38.000 -0.129 0.000 1.237 342 I HN 0.570 nan 8.210 nan 0.000 0.460 343 S N 5.659 121.100 115.700 -0.433 0.000 2.610 343 S HA 0.474 4.944 4.470 0.000 0.000 0.273 343 S C -0.365 174.216 174.600 -0.032 0.000 1.274 343 S CA -0.896 57.187 58.200 -0.194 0.000 1.023 343 S CB 1.521 64.775 63.200 0.090 0.000 0.962 343 S HN 0.484 nan 8.310 nan 0.000 0.523 344 Q N 1.275 121.099 119.800 0.040 0.000 2.322 344 Q HA 0.363 4.703 4.340 0.000 0.000 0.265 344 Q C -0.741 175.316 176.000 0.095 0.000 0.985 344 Q CA -0.534 55.289 55.803 0.032 0.000 0.849 344 Q CB 2.136 30.865 28.738 -0.014 0.000 1.274 344 Q HN 0.760 nan 8.270 nan 0.000 0.449 345 R N 3.260 123.798 120.500 0.064 0.000 2.205 345 R HA 0.389 4.730 4.340 0.000 0.000 0.342 345 R C -0.846 175.501 176.300 0.079 0.000 1.058 345 R CA 0.101 56.250 56.100 0.080 0.000 0.904 345 R CB -0.073 30.256 30.300 0.048 0.000 1.089 345 R HN 0.535 nan 8.270 nan 0.000 0.471 346 L N 0.000 121.284 121.223 0.101 0.000 2.949 346 L HA 0.000 4.340 4.340 0.000 0.000 0.249 346 L CA 0.000 54.885 54.840 0.075 0.000 0.813 346 L CB 0.000 42.091 42.059 0.054 0.000 0.961 346 L HN 0.000 nan 8.230 nan 0.000 0.502