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 3jpv_1_A DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGELPN DATA SEQUENCE GTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIGGQ VFFRQRVSSE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLH 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.266 177.300 -0.056 0.000 1.155 33 P CA 0.000 63.110 63.100 0.017 0.000 0.800 33 P CB 0.000 31.701 31.700 0.001 0.000 0.726 34 L N 1.842 122.905 121.223 -0.266 0.000 2.072 34 L HA -0.060 4.279 4.340 -0.001 0.000 0.205 34 L C 2.275 179.029 176.870 -0.193 0.000 1.079 34 L CA 2.427 56.941 54.840 -0.543 0.000 0.752 34 L CB 0.094 41.601 42.059 -0.920 0.000 0.906 34 L HN 0.607 nan 8.230 nan 0.000 0.436 35 E N -0.571 119.547 120.200 -0.137 0.000 2.230 35 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 35 E C 2.060 178.633 176.600 -0.046 0.000 0.987 35 E CA 1.088 57.445 56.400 -0.072 0.000 0.841 35 E CB -0.966 28.691 29.700 -0.070 0.000 0.783 35 E HN 0.737 nan 8.360 nan 0.000 0.481 36 S N -0.167 115.500 115.700 -0.056 0.000 2.453 36 S HA -0.093 4.377 4.470 -0.001 0.000 0.231 36 S C 2.096 176.646 174.600 -0.084 0.000 1.005 36 S CA 1.451 59.618 58.200 -0.055 0.000 0.949 36 S CB -0.066 63.106 63.200 -0.047 0.000 0.774 36 S HN 0.456 nan 8.310 nan 0.000 0.510 37 Q N -1.451 118.278 119.800 -0.118 0.000 2.349 37 Q HA 0.171 4.510 4.340 -0.001 0.000 0.209 37 Q C -0.793 174.904 176.000 -0.505 0.000 0.920 37 Q CA 0.151 55.782 55.803 -0.287 0.000 0.901 37 Q CB 0.385 28.945 28.738 -0.296 0.000 1.021 37 Q HN 0.680 nan 8.270 nan 0.000 0.519 38 Y N 0.369 120.653 120.300 -0.026 0.000 2.429 38 Y HA 0.355 4.904 4.550 -0.001 0.000 0.342 38 Y C -0.473 175.415 175.900 -0.020 0.000 1.004 38 Y CA -0.883 57.210 58.100 -0.011 0.000 1.075 38 Y CB 1.666 40.122 38.460 -0.007 0.000 1.214 38 Y HN -0.104 nan 8.280 nan 0.000 0.455 39 Q N 2.346 122.233 119.800 0.145 0.000 2.303 39 Q HA 0.470 4.809 4.340 -0.001 0.000 0.257 39 Q C -1.300 174.756 176.000 0.093 0.000 0.941 39 Q CA -0.610 55.244 55.803 0.084 0.000 0.931 39 Q CB 1.189 29.960 28.738 0.055 0.000 1.215 39 Q HN 0.565 nan 8.270 nan 0.000 0.437 40 V N 3.906 123.850 119.914 0.050 0.000 2.461 40 V HA 0.421 4.541 4.120 -0.001 0.000 0.275 40 V C 0.774 176.898 176.094 0.051 0.000 1.047 40 V CA -0.083 62.234 62.300 0.029 0.000 0.955 40 V CB 0.992 32.768 31.823 -0.078 0.000 0.988 40 V HN 0.923 nan 8.190 nan 0.000 0.471 41 G N 5.997 114.859 108.800 0.103 0.000 2.940 41 G HA2 0.622 4.582 3.960 -0.001 0.000 0.164 41 G HA3 0.622 4.582 3.960 -0.001 0.000 0.164 41 G C -2.662 172.347 174.900 0.182 0.000 1.326 41 G CA -0.966 44.202 45.100 0.113 0.000 1.020 41 G HN 0.582 nan 8.290 nan 0.000 0.586 42 P HA 0.247 nan 4.420 nan 0.000 0.274 42 P C -0.520 176.884 177.300 0.175 0.000 1.237 42 P CA -0.608 62.589 63.100 0.163 0.000 0.793 42 P CB 1.107 32.861 31.700 0.091 0.000 0.977 43 L N 2.449 123.717 121.223 0.076 0.000 2.534 43 L HA -0.015 4.324 4.340 -0.001 0.000 0.271 43 L C 1.147 177.951 176.870 -0.110 0.000 1.178 43 L CA 0.627 55.322 54.840 -0.241 0.000 0.907 43 L CB -0.609 41.277 42.059 -0.288 0.000 1.164 43 L HN 0.325 nan 8.230 nan 0.000 0.482 44 L N 4.605 125.767 121.223 -0.103 0.000 2.249 44 L HA 0.352 4.692 4.340 -0.001 0.000 0.207 44 L C 1.080 177.941 176.870 -0.015 0.000 1.090 44 L CA 0.588 55.412 54.840 -0.027 0.000 0.802 44 L CB -0.413 41.646 42.059 -0.000 0.000 0.947 44 L HN 0.852 nan 8.230 nan 0.000 0.453 45 G N -1.236 107.554 108.800 -0.018 0.000 2.356 45 G HA2 0.439 4.398 3.960 -0.001 0.000 0.294 45 G HA3 0.439 4.398 3.960 -0.001 0.000 0.294 45 G C -1.645 173.343 174.900 0.147 0.000 1.423 45 G CA 0.174 45.325 45.100 0.085 0.000 0.806 45 G HN 0.008 nan 8.290 nan 0.000 0.527 46 S N -1.405 114.362 115.700 0.111 0.000 2.565 46 S HA 1.006 5.476 4.470 -0.001 0.000 0.269 46 S C 0.012 174.266 174.600 -0.577 0.000 1.153 46 S CA 0.603 58.654 58.200 -0.248 0.000 0.835 46 S CB 1.667 64.740 63.200 -0.212 0.000 1.122 46 S HN 2.767 nan 8.310 nan 0.000 0.462 47 G N 0.534 108.694 108.800 -1.067 0.000 2.404 47 G HA2 0.466 4.425 3.960 -0.001 0.000 0.253 47 G HA3 0.466 4.425 3.960 -0.001 0.000 0.253 47 G C 0.728 175.176 174.900 -0.753 0.000 1.253 47 G CA 0.210 44.858 45.100 -0.754 0.000 0.917 47 G HN 1.678 nan 8.290 nan 0.000 0.480 48 G N 0.189 108.734 108.800 -0.425 0.000 2.545 48 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.222 48 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.222 48 G C 1.680 176.451 174.900 -0.215 0.000 1.126 48 G CA 2.367 47.329 45.100 -0.231 0.000 0.754 48 G HN 1.172 nan 8.290 nan 0.000 0.583 49 F N 0.349 120.256 119.950 -0.073 0.000 2.661 49 F HA 0.429 4.956 4.527 -0.001 0.000 0.298 49 F C 1.336 177.117 175.800 -0.032 0.000 1.137 49 F CA -0.054 57.906 58.000 -0.067 0.000 1.454 49 F CB -0.383 38.575 39.000 -0.069 0.000 1.103 49 F HN 0.501 nan 8.300 nan 0.000 0.577 50 G N 0.096 108.633 108.800 -0.438 0.000 2.460 50 G HA2 0.055 4.015 3.960 -0.001 0.000 0.207 50 G HA3 0.055 4.015 3.960 -0.001 0.000 0.207 50 G C -0.897 173.876 174.900 -0.212 0.000 1.170 50 G CA -0.377 44.621 45.100 -0.170 0.000 1.151 50 G HN 0.419 nan 8.290 nan 0.000 0.575 51 S N -0.614 115.136 115.700 0.084 0.000 2.594 51 S HA 0.683 5.152 4.470 -0.001 0.000 0.296 51 S C -0.444 174.268 174.600 0.186 0.000 1.124 51 S CA -0.364 57.868 58.200 0.054 0.000 1.011 51 S CB 1.959 65.148 63.200 -0.018 0.000 1.016 51 S HN 1.207 nan 8.310 nan 0.000 0.485 52 V N 3.938 123.906 119.914 0.091 0.000 2.495 52 V HA 0.562 4.681 4.120 -0.001 0.000 0.298 52 V C -1.349 174.673 176.094 -0.120 0.000 1.031 52 V CA -0.629 61.741 62.300 0.116 0.000 0.871 52 V CB 1.108 33.001 31.823 0.118 0.000 0.988 52 V HN 0.860 nan 8.190 nan 0.000 0.432 53 Y N 1.182 121.560 120.300 0.131 0.000 2.562 53 Y HA 0.568 5.118 4.550 -0.001 0.000 0.343 53 Y C 0.693 176.636 175.900 0.072 0.000 1.025 53 Y CA -0.496 57.660 58.100 0.093 0.000 1.082 53 Y CB 2.154 40.673 38.460 0.100 0.000 1.264 53 Y HN 0.580 nan 8.280 nan 0.000 0.478 54 S N 0.354 116.190 115.700 0.227 0.000 2.601 54 S HA 0.786 5.255 4.470 -0.001 0.000 0.271 54 S C -0.076 174.618 174.600 0.157 0.000 1.305 54 S CA 0.059 58.349 58.200 0.151 0.000 1.022 54 S CB 0.355 63.623 63.200 0.113 0.000 0.940 54 S HN 0.953 nan 8.310 nan 0.000 0.525 55 G N 0.684 109.560 108.800 0.126 0.000 2.660 55 G HA2 0.606 4.566 3.960 -0.001 0.000 0.290 55 G HA3 0.606 4.566 3.960 -0.001 0.000 0.290 55 G C -1.052 173.933 174.900 0.141 0.000 1.432 55 G CA -0.111 45.069 45.100 0.133 0.000 0.807 55 G HN 1.468 nan 8.290 nan 0.000 0.485 56 I N -2.095 118.572 120.570 0.162 0.000 2.582 56 I HA 0.826 4.996 4.170 -0.001 0.000 0.292 56 I C -0.373 175.851 176.117 0.179 0.000 1.066 56 I CA -1.352 60.034 61.300 0.143 0.000 1.053 56 I CB 1.253 39.305 38.000 0.086 0.000 1.241 56 I HN 0.877 nan 8.210 nan 0.000 0.421 57 R N 3.448 124.045 120.500 0.161 0.000 2.267 57 R HA 0.527 4.867 4.340 -0.001 0.000 0.319 57 R C 0.649 176.911 176.300 -0.065 0.000 1.067 57 R CA -0.185 55.935 56.100 0.033 0.000 0.936 57 R CB 1.543 31.882 30.300 0.065 0.000 1.006 57 R HN 0.844 nan 8.270 nan 0.000 0.452 58 V N 3.262 123.085 119.914 -0.153 0.000 2.343 58 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 58 V C 2.263 178.313 176.094 -0.074 0.000 1.051 58 V CA 2.379 64.624 62.300 -0.091 0.000 1.036 58 V CB -0.359 31.403 31.823 -0.102 0.000 0.654 58 V HN 1.018 nan 8.190 nan 0.000 0.451 59 S N 1.699 117.338 115.700 -0.101 0.000 2.359 59 S HA -0.252 4.218 4.470 -0.001 0.000 0.223 59 S C 1.409 175.989 174.600 -0.034 0.000 1.039 59 S CA 1.943 60.104 58.200 -0.065 0.000 1.042 59 S CB -0.406 62.751 63.200 -0.070 0.000 0.915 59 S HN 0.821 nan 8.310 nan 0.000 0.439 60 D N -0.414 119.972 120.400 -0.023 0.000 2.582 60 D HA 0.162 4.801 4.640 -0.001 0.000 0.246 60 D C -0.113 176.195 176.300 0.013 0.000 1.334 60 D CA -0.176 53.823 54.000 -0.001 0.000 0.805 60 D CB -0.991 39.812 40.800 0.006 0.000 1.087 60 D HN 0.313 nan 8.370 nan 0.000 0.499 61 N N 0.246 118.954 118.700 0.013 0.000 2.732 61 N HA -0.212 4.527 4.740 -0.001 0.000 0.250 61 N C -0.059 175.480 175.510 0.050 0.000 1.097 61 N CA 0.367 53.435 53.050 0.031 0.000 0.812 61 N CB -1.490 37.012 38.487 0.025 0.000 1.148 61 N HN 0.370 nan 8.380 nan 0.000 0.572 62 L N 2.837 124.096 121.223 0.059 0.000 2.559 62 L HA 0.154 4.493 4.340 -0.001 0.000 0.274 62 L C -1.605 175.323 176.870 0.096 0.000 1.205 62 L CA -0.591 54.295 54.840 0.076 0.000 0.907 62 L CB 0.171 42.283 42.059 0.087 0.000 1.153 62 L HN -0.028 nan 8.230 nan 0.000 0.490 63 P HA 0.127 nan 4.420 nan 0.000 0.268 63 P C -1.117 176.242 177.300 0.099 0.000 1.204 63 P CA -0.008 63.145 63.100 0.088 0.000 0.768 63 P CB 0.869 32.611 31.700 0.068 0.000 0.842 64 V N -0.277 119.702 119.914 0.109 0.000 3.102 64 V HA 0.930 5.050 4.120 -0.001 0.000 0.312 64 V C -0.684 175.450 176.094 0.068 0.000 1.135 64 V CA -1.558 60.795 62.300 0.088 0.000 1.022 64 V CB 1.757 33.634 31.823 0.089 0.000 1.056 64 V HN 0.625 nan 8.190 nan 0.000 0.436 65 A N 2.823 125.671 122.820 0.046 0.000 2.317 65 A HA 0.911 5.231 4.320 -0.001 0.000 0.327 65 A C -0.610 176.997 177.584 0.038 0.000 1.178 65 A CA -0.708 51.363 52.037 0.056 0.000 0.817 65 A CB 0.730 19.757 19.000 0.044 0.000 1.189 65 A HN 0.911 nan 8.150 nan 0.000 0.489 66 I N 2.110 122.737 120.570 0.096 0.000 2.382 66 I HA 0.344 4.514 4.170 -0.001 0.000 0.286 66 I C 0.052 176.293 176.117 0.207 0.000 1.002 66 I CA -0.303 61.041 61.300 0.072 0.000 1.135 66 I CB 1.635 39.671 38.000 0.060 0.000 1.288 66 I HN 0.665 nan 8.210 nan 0.000 0.448 67 K N 6.306 126.767 120.400 0.102 0.000 2.274 67 K HA 0.459 4.778 4.320 -0.001 0.000 0.262 67 K C -1.056 175.607 176.600 0.104 0.000 0.961 67 K CA -0.552 55.844 56.287 0.181 0.000 0.833 67 K CB 0.981 33.557 32.500 0.126 0.000 1.102 67 K HN 0.609 nan 8.250 nan 0.000 0.436 68 H N 2.616 121.805 119.070 0.198 0.000 2.481 68 H HA 0.296 4.852 4.556 -0.001 0.000 0.333 68 H C -0.933 174.480 175.328 0.141 0.000 1.066 68 H CA -0.868 55.284 56.048 0.174 0.000 1.209 68 H CB 2.064 31.934 29.762 0.180 0.000 1.445 68 H HN 0.412 nan 8.280 nan 0.000 0.488 69 V N 2.229 122.277 119.914 0.224 0.000 2.588 69 V HA 0.322 4.441 4.120 -0.001 0.000 0.304 69 V C -0.225 175.963 176.094 0.157 0.000 1.042 69 V CA -0.820 61.568 62.300 0.146 0.000 0.877 69 V CB 2.106 33.974 31.823 0.075 0.000 0.996 69 V HN 0.751 nan 8.190 nan 0.000 0.425 70 E N 4.271 124.538 120.200 0.112 0.000 2.290 70 E HA 0.212 4.562 4.350 -0.001 0.000 0.277 70 E C 0.383 177.066 176.600 0.138 0.000 1.035 70 E CA -0.297 56.173 56.400 0.117 0.000 0.873 70 E CB 1.519 31.265 29.700 0.076 0.000 1.029 70 E HN 0.694 nan 8.360 nan 0.000 0.419 71 K N 2.158 122.684 120.400 0.210 0.000 2.074 71 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 71 K C 0.940 177.715 176.600 0.291 0.000 1.048 71 K CA 1.364 57.849 56.287 0.331 0.000 0.926 71 K CB 0.032 32.768 32.500 0.393 0.000 0.713 71 K HN 0.413 nan 8.250 nan 0.000 0.444 72 D N 0.100 120.613 120.400 0.188 0.000 2.354 72 D HA -0.118 4.522 4.640 -0.001 0.000 0.216 72 D C 1.345 177.716 176.300 0.117 0.000 0.970 72 D CA 0.955 55.044 54.000 0.149 0.000 0.905 72 D CB 0.081 40.938 40.800 0.096 0.000 0.903 72 D HN 0.257 nan 8.370 nan 0.000 0.508 73 R N -0.454 120.097 120.500 0.084 0.000 2.365 73 R HA 0.278 4.618 4.340 -0.001 0.000 0.223 73 R C 0.437 176.719 176.300 -0.030 0.000 0.899 73 R CA -0.140 55.974 56.100 0.024 0.000 1.059 73 R CB 1.051 31.350 30.300 -0.002 0.000 1.086 73 R HN 0.128 nan 8.270 nan 0.000 0.522 74 I N 2.431 122.963 120.570 -0.063 0.000 2.322 74 I HA -0.003 4.166 4.170 -0.001 0.000 0.292 74 I C 1.174 177.201 176.117 -0.150 0.000 1.060 74 I CA 0.031 61.151 61.300 -0.301 0.000 1.309 74 I CB 1.476 39.011 38.000 -0.774 0.000 1.415 74 I HN 0.067 nan 8.210 nan 0.000 0.492 75 S N 2.394 118.035 115.700 -0.098 0.000 2.535 75 S HA 0.179 4.648 4.470 -0.001 0.000 0.214 75 S C 0.375 175.009 174.600 0.058 0.000 0.980 75 S CA -0.318 57.925 58.200 0.072 0.000 0.907 75 S CB 0.151 63.381 63.200 0.051 0.000 0.790 75 S HN 0.515 nan 8.310 nan 0.000 0.510 76 D N 0.980 121.275 120.400 -0.174 0.000 2.425 76 D HA 0.456 5.095 4.640 -0.001 0.000 0.240 76 D C -1.629 174.477 176.300 -0.324 0.000 1.080 76 D CA -0.226 53.697 54.000 -0.127 0.000 0.836 76 D CB 1.200 41.925 40.800 -0.124 0.000 1.125 76 D HN 0.306 nan 8.370 nan 0.000 0.525 77 W N 1.276 122.528 121.300 -0.080 0.000 2.799 77 W HA 0.678 5.338 4.660 -0.001 0.000 0.349 77 W C 0.549 177.007 176.519 -0.103 0.000 1.100 77 W CA -0.714 56.565 57.345 -0.110 0.000 1.174 77 W CB 1.807 31.218 29.460 -0.083 0.000 1.427 77 W HN 0.312 nan 8.180 nan 0.000 0.547 78 G N -0.707 108.159 108.800 0.111 0.000 2.949 78 G HA2 0.679 4.638 3.960 -0.001 0.000 0.285 78 G HA3 0.679 4.638 3.960 -0.001 0.000 0.285 78 G C -1.763 173.150 174.900 0.022 0.000 1.395 78 G CA -0.613 44.502 45.100 0.026 0.000 0.901 78 G HN 0.542 nan 8.290 nan 0.000 0.519 79 E N -0.060 120.136 120.200 -0.006 0.000 2.199 79 E HA 0.644 4.994 4.350 -0.001 0.000 0.265 79 E C -0.160 176.425 176.600 -0.026 0.000 0.882 79 E CA -0.817 55.580 56.400 -0.005 0.000 0.759 79 E CB 1.301 31.004 29.700 0.005 0.000 1.148 79 E HN 0.599 nan 8.360 nan 0.000 0.412 80 L N 2.616 123.825 121.223 -0.024 0.000 2.482 80 L HA 0.158 4.497 4.340 -0.001 0.000 0.273 80 L C -1.073 175.800 176.870 0.005 0.000 1.228 80 L CA -1.293 53.539 54.840 -0.014 0.000 0.827 80 L CB 0.821 42.898 42.059 0.029 0.000 1.099 80 L HN 0.560 nan 8.230 nan 0.000 0.494 81 P HA -0.181 nan 4.420 nan 0.000 0.216 81 P C 0.719 178.033 177.300 0.023 0.000 1.154 81 P CA 1.731 64.836 63.100 0.008 0.000 0.865 81 P CB -0.200 31.503 31.700 0.004 0.000 0.789 82 N N -0.677 118.047 118.700 0.041 0.000 2.747 82 N HA 0.200 4.939 4.740 -0.001 0.000 0.252 82 N C 1.573 177.119 175.510 0.060 0.000 1.352 82 N CA 0.937 54.020 53.050 0.055 0.000 0.960 82 N CB -1.717 36.821 38.487 0.085 0.000 1.303 82 N HN 0.303 nan 8.380 nan 0.000 0.518 83 G N -1.610 107.215 108.800 0.042 0.000 3.327 83 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.227 83 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.227 83 G C 1.127 176.059 174.900 0.053 0.000 1.287 83 G CA 1.500 46.624 45.100 0.041 0.000 0.953 83 G HN 1.648 nan 8.290 nan 0.000 0.549 84 T N 1.220 115.826 114.554 0.087 0.000 2.937 84 T HA 0.460 4.809 4.350 -0.001 0.000 0.316 84 T C 0.620 175.376 174.700 0.093 0.000 1.079 84 T CA 1.127 63.300 62.100 0.121 0.000 1.131 84 T CB 0.212 69.211 68.868 0.218 0.000 1.000 84 T HN 0.705 nan 8.240 nan 0.000 0.549 85 R N 2.518 123.083 120.500 0.108 0.000 2.198 85 R HA 0.520 4.859 4.340 -0.001 0.000 0.339 85 R C -0.429 175.968 176.300 0.162 0.000 1.020 85 R CA -0.404 55.755 56.100 0.098 0.000 0.864 85 R CB 0.165 30.494 30.300 0.049 0.000 1.105 85 R HN 0.656 nan 8.270 nan 0.000 0.463 86 V N 1.998 121.923 119.914 0.018 0.000 3.103 86 V HA 0.712 4.832 4.120 -0.001 0.000 0.318 86 V C -2.662 173.260 176.094 -0.287 0.000 1.114 86 V CA -3.027 59.096 62.300 -0.296 0.000 1.020 86 V CB 1.780 33.218 31.823 -0.643 0.000 1.085 86 V HN 0.582 nan 8.190 nan 0.000 0.446 87 P HA 0.221 nan 4.420 nan 0.000 0.271 87 P C 0.533 177.524 177.300 -0.514 0.000 1.216 87 P CA -0.240 62.361 63.100 -0.831 0.000 0.776 87 P CB 0.528 31.643 31.700 -0.974 0.000 0.881 88 M N 2.925 122.290 119.600 -0.392 0.000 2.143 88 M HA -0.229 4.251 4.480 -0.001 0.000 0.258 88 M C 1.767 177.916 176.300 -0.251 0.000 1.071 88 M CA 1.817 56.968 55.300 -0.248 0.000 1.088 88 M CB -1.101 31.393 32.600 -0.176 0.000 1.360 88 M HN 0.495 nan 8.290 nan 0.000 0.404 89 E N -1.003 119.028 120.200 -0.282 0.000 2.118 89 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 89 E C 1.739 178.182 176.600 -0.262 0.000 0.992 89 E CA 1.741 58.008 56.400 -0.221 0.000 0.804 89 E CB -0.050 29.529 29.700 -0.201 0.000 0.741 89 E HN 0.423 nan 8.360 nan 0.000 0.458 90 V N 0.419 120.115 119.914 -0.363 0.000 2.295 90 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 90 V C 2.444 178.338 176.094 -0.332 0.000 1.049 90 V CA 1.441 63.492 62.300 -0.415 0.000 1.024 90 V CB -0.356 31.048 31.823 -0.699 0.000 0.648 90 V HN 0.202 nan 8.190 nan 0.000 0.447 91 V N 0.006 119.742 119.914 -0.297 0.000 2.255 91 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 91 V C 2.343 178.319 176.094 -0.196 0.000 1.051 91 V CA 2.301 64.474 62.300 -0.212 0.000 1.018 91 V CB -0.601 31.124 31.823 -0.164 0.000 0.641 91 V HN 0.446 nan 8.190 nan 0.000 0.445 92 L N -0.906 120.195 121.223 -0.204 0.000 2.012 92 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 92 L C 2.441 179.086 176.870 -0.375 0.000 1.073 92 L CA 1.598 56.303 54.840 -0.225 0.000 0.748 92 L CB -0.630 41.343 42.059 -0.143 0.000 0.891 92 L HN 0.304 nan 8.230 nan 0.000 0.431 93 L N -0.407 120.575 121.223 -0.401 0.000 2.093 93 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 93 L C 2.622 179.329 176.870 -0.271 0.000 1.085 93 L CA 1.267 55.846 54.840 -0.436 0.000 0.755 93 L CB -0.364 41.505 42.059 -0.315 0.000 0.904 93 L HN 0.200 nan 8.230 nan 0.000 0.435 94 K N -0.068 120.211 120.400 -0.201 0.000 2.217 94 K HA -0.145 4.174 4.320 -0.001 0.000 0.202 94 K C 2.075 178.598 176.600 -0.127 0.000 1.051 94 K CA 0.975 57.185 56.287 -0.128 0.000 0.952 94 K CB 0.027 32.471 32.500 -0.093 0.000 0.736 94 K HN 0.241 nan 8.250 nan 0.000 0.453 95 K N 0.586 120.892 120.400 -0.158 0.000 2.097 95 K HA -0.087 4.233 4.320 -0.001 0.000 0.205 95 K C 1.933 178.438 176.600 -0.158 0.000 1.050 95 K CA 1.360 57.562 56.287 -0.141 0.000 0.938 95 K CB 0.141 32.560 32.500 -0.136 0.000 0.718 95 K HN 0.093 nan 8.250 nan 0.000 0.442 96 V N -2.842 116.953 119.914 -0.199 0.000 3.650 96 V HA 0.116 4.236 4.120 -0.001 0.000 0.271 96 V C 1.239 177.346 176.094 0.022 0.000 1.281 96 V CA 0.664 62.883 62.300 -0.136 0.000 1.120 96 V CB 0.775 32.490 31.823 -0.179 0.000 0.856 96 V HN -0.011 nan 8.190 nan 0.000 0.443 97 S N 1.556 117.215 115.700 -0.069 0.000 2.593 97 S HA 0.148 4.617 4.470 -0.001 0.000 0.217 97 S C 1.082 175.654 174.600 -0.047 0.000 0.966 97 S CA 0.592 58.761 58.200 -0.052 0.000 0.914 97 S CB -0.295 62.857 63.200 -0.081 0.000 0.776 97 S HN 0.906 nan 8.310 nan 0.000 0.523 98 S N 1.361 117.043 115.700 -0.030 0.000 2.565 98 S HA 0.640 5.109 4.470 -0.001 0.000 0.274 98 S C 0.857 175.411 174.600 -0.077 0.000 1.309 98 S CA -0.139 58.025 58.200 -0.061 0.000 1.043 98 S CB 0.772 63.943 63.200 -0.049 0.000 0.939 98 S HN 0.623 nan 8.310 nan 0.000 0.504 99 G N 1.677 110.357 108.800 -0.200 0.000 2.697 99 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.240 99 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.240 99 G C -0.638 174.014 174.900 -0.413 0.000 1.346 99 G CA -0.186 44.709 45.100 -0.341 0.000 0.887 99 G HN 0.776 nan 8.290 nan 0.000 0.569 100 F N 1.606 121.525 119.950 -0.052 0.000 2.377 100 F HA 0.728 5.255 4.527 -0.000 0.000 0.328 100 F C 1.172 176.863 175.800 -0.181 0.000 1.094 100 F CA 0.476 58.426 58.000 -0.083 0.000 1.093 100 F CB 2.063 41.029 39.000 -0.056 0.000 1.214 100 F HN 1.186 nan 8.300 nan 0.000 0.518 101 S N -0.570 115.139 115.700 0.015 0.000 2.654 101 S HA 0.436 4.906 4.470 -0.001 0.000 0.267 101 S C -0.090 174.461 174.600 -0.082 0.000 1.151 101 S CA -0.548 57.555 58.200 -0.163 0.000 0.873 101 S CB 0.679 63.509 63.200 -0.617 0.000 1.181 101 S HN 0.871 nan 8.310 nan 0.000 0.489 102 G N 0.057 108.792 108.800 -0.109 0.000 3.474 102 G HA2 0.487 4.447 3.960 -0.001 0.000 0.269 102 G HA3 0.487 4.447 3.960 -0.001 0.000 0.269 102 G C -0.450 174.436 174.900 -0.022 0.000 1.339 102 G CA -0.068 44.995 45.100 -0.062 0.000 1.258 102 G HN 0.707 nan 8.290 nan 0.000 0.560 103 V N 1.857 121.776 119.914 0.008 0.000 2.448 103 V HA 0.254 4.374 4.120 -0.001 0.000 0.295 103 V C 0.080 176.221 176.094 0.078 0.000 1.025 103 V CA -1.245 61.119 62.300 0.108 0.000 0.859 103 V CB 1.881 33.816 31.823 0.186 0.000 0.988 103 V HN 0.126 nan 8.190 nan 0.000 0.431 104 I N 4.997 125.625 120.570 0.096 0.000 2.828 104 I HA 0.035 4.205 4.170 -0.001 0.000 0.292 104 I C 0.981 177.126 176.117 0.048 0.000 1.206 104 I CA 0.733 62.073 61.300 0.066 0.000 1.420 104 I CB -0.216 37.821 38.000 0.062 0.000 1.368 104 I HN 0.594 nan 8.210 nan 0.000 0.556 105 R N 4.945 125.460 120.500 0.025 0.000 2.410 105 R HA 0.361 4.701 4.340 -0.001 0.000 0.288 105 R C -0.408 175.891 176.300 -0.002 0.000 1.051 105 R CA -0.981 55.117 56.100 -0.004 0.000 1.021 105 R CB 0.911 31.207 30.300 -0.007 0.000 1.032 105 R HN 0.331 nan 8.270 nan 0.000 0.481 106 L N 3.880 125.089 121.223 -0.024 0.000 2.313 106 L HA 0.121 4.461 4.340 -0.001 0.000 0.282 106 L C 0.262 177.147 176.870 0.025 0.000 1.092 106 L CA 0.570 55.412 54.840 0.004 0.000 0.831 106 L CB 0.668 42.721 42.059 -0.011 0.000 1.159 106 L HN 0.707 nan 8.230 nan 0.000 0.442 107 L N 3.003 124.253 121.223 0.046 0.000 2.408 107 L HA 0.355 4.694 4.340 -0.001 0.000 0.215 107 L C 0.017 176.921 176.870 0.057 0.000 1.081 107 L CA 0.229 55.102 54.840 0.055 0.000 0.840 107 L CB 0.047 42.157 42.059 0.085 0.000 1.002 107 L HN 0.654 nan 8.230 nan 0.000 0.468 108 D N -1.876 118.563 120.400 0.065 0.000 2.755 108 D HA 0.254 4.894 4.640 -0.001 0.000 0.277 108 D C -2.027 174.304 176.300 0.052 0.000 1.261 108 D CA -0.427 53.559 54.000 -0.024 0.000 0.759 108 D CB 1.444 42.215 40.800 -0.048 0.000 1.279 108 D HN -0.021 nan 8.370 nan 0.000 0.420 109 W N 0.828 121.972 121.300 -0.259 0.000 3.025 109 W HA 0.743 5.402 4.660 -0.001 0.000 0.343 109 W C -1.982 174.280 176.519 -0.428 0.000 1.246 109 W CA -1.037 56.221 57.345 -0.144 0.000 1.178 109 W CB 0.439 29.886 29.460 -0.021 0.000 1.463 109 W HN 0.328 nan 8.180 nan 0.000 0.578 110 F N 1.029 121.150 119.950 0.285 0.000 2.608 110 F HA 0.282 4.809 4.527 -0.001 0.000 0.309 110 F C -0.145 175.832 175.800 0.295 0.000 1.103 110 F CA -0.985 57.061 58.000 0.077 0.000 0.954 110 F CB 2.547 41.534 39.000 -0.022 0.000 1.267 110 F HN 0.369 nan 8.300 nan 0.000 0.444 111 E N 3.035 123.422 120.200 0.312 0.000 2.227 111 E HA 0.521 4.871 4.350 -0.001 0.000 0.282 111 E C -0.659 175.888 176.600 -0.088 0.000 1.015 111 E CA -0.441 55.854 56.400 -0.175 0.000 0.823 111 E CB 1.062 30.666 29.700 -0.160 0.000 1.081 111 E HN 0.603 nan 8.360 nan 0.000 0.396 112 R N 3.401 123.803 120.500 -0.163 0.000 2.810 112 R HA 0.291 4.631 4.340 -0.001 0.000 0.245 112 R C -1.767 174.484 176.300 -0.081 0.000 1.168 112 R CA -1.801 54.256 56.100 -0.071 0.000 1.096 112 R CB 0.506 30.795 30.300 -0.019 0.000 1.259 112 R HN 0.393 nan 8.270 nan 0.000 0.518 113 P HA -0.119 nan 4.420 nan 0.000 0.215 113 P C -0.215 177.088 177.300 0.004 0.000 1.153 113 P CA 1.426 64.518 63.100 -0.013 0.000 0.853 113 P CB 0.298 31.998 31.700 0.000 0.000 0.788 114 D N -1.995 118.417 120.400 0.019 0.000 2.503 114 D HA 0.138 4.777 4.640 -0.001 0.000 0.218 114 D C 0.269 176.620 176.300 0.085 0.000 1.183 114 D CA 0.360 54.393 54.000 0.056 0.000 0.827 114 D CB 0.574 41.406 40.800 0.053 0.000 1.034 114 D HN 0.210 nan 8.370 nan 0.000 0.510 115 S N -0.982 114.748 115.700 0.051 0.000 2.625 115 S HA 0.645 5.115 4.470 -0.001 0.000 0.271 115 S C -1.074 173.525 174.600 -0.002 0.000 1.161 115 S CA -0.876 57.389 58.200 0.109 0.000 0.820 115 S CB 1.564 64.857 63.200 0.156 0.000 1.137 115 S HN -0.108 nan 8.310 nan 0.000 0.470 116 F N 0.429 120.456 119.950 0.129 0.000 2.492 116 F HA 0.713 5.239 4.527 -0.001 0.000 0.327 116 F C -0.334 175.524 175.800 0.096 0.000 1.079 116 F CA -0.659 57.430 58.000 0.148 0.000 0.967 116 F CB 2.219 41.269 39.000 0.083 0.000 1.169 116 F HN 0.470 nan 8.300 nan 0.000 0.472 117 V N 4.499 124.591 119.914 0.297 0.000 2.487 117 V HA 0.437 4.557 4.120 -0.001 0.000 0.298 117 V C -0.861 175.364 176.094 0.218 0.000 1.028 117 V CA -0.706 61.629 62.300 0.058 0.000 0.860 117 V CB 1.618 33.362 31.823 -0.131 0.000 0.991 117 V HN 0.404 nan 8.190 nan 0.000 0.427 118 L N 5.917 127.198 121.223 0.096 0.000 2.305 118 L HA 0.548 4.887 4.340 -0.001 0.000 0.284 118 L C -0.325 176.571 176.870 0.043 0.000 1.013 118 L CA -0.216 54.701 54.840 0.129 0.000 0.819 118 L CB 1.644 43.753 42.059 0.083 0.000 1.227 118 L HN 0.392 nan 8.230 nan 0.000 0.417 119 I N 5.256 125.851 120.570 0.041 0.000 2.312 119 I HA 0.380 4.549 4.170 -0.001 0.000 0.291 119 I C 0.002 176.119 176.117 0.000 0.000 1.031 119 I CA -0.221 61.039 61.300 -0.066 0.000 1.293 119 I CB 0.556 38.460 38.000 -0.160 0.000 1.403 119 I HN 0.433 nan 8.210 nan 0.000 0.484 120 L N 4.936 126.158 121.223 -0.001 0.000 2.323 120 L HA 0.491 4.831 4.340 -0.001 0.000 0.265 120 L C 0.599 177.489 176.870 0.034 0.000 1.012 120 L CA -0.986 53.868 54.840 0.022 0.000 0.820 120 L CB 1.615 43.688 42.059 0.023 0.000 1.334 120 L HN 0.464 nan 8.230 nan 0.000 0.427 121 E N 1.110 121.334 120.200 0.041 0.000 2.418 121 E HA 0.136 4.486 4.350 -0.001 0.000 0.261 121 E C -0.492 176.134 176.600 0.043 0.000 1.070 121 E CA 0.117 56.546 56.400 0.050 0.000 0.931 121 E CB 0.830 30.559 29.700 0.049 0.000 0.954 121 E HN 0.283 nan 8.360 nan 0.000 0.439 122 R N 2.993 123.523 120.500 0.050 0.000 2.502 122 R HA 0.296 4.636 4.340 -0.001 0.000 0.298 122 R C -2.683 173.643 176.300 0.043 0.000 1.018 122 R CA -1.911 54.215 56.100 0.043 0.000 0.899 122 R CB 1.075 31.406 30.300 0.051 0.000 1.181 122 R HN 0.245 nan 8.270 nan 0.000 0.444 123 P HA 0.153 nan 4.420 nan 0.000 0.272 123 P C -1.160 176.161 177.300 0.035 0.000 1.223 123 P CA -0.107 63.012 63.100 0.030 0.000 0.784 123 P CB 0.812 32.522 31.700 0.017 0.000 0.923 124 E N 2.050 122.272 120.200 0.037 0.000 2.313 124 E HA 0.300 4.649 4.350 -0.001 0.000 0.280 124 E C -2.651 173.973 176.600 0.039 0.000 0.898 124 E CA -1.730 54.693 56.400 0.039 0.000 0.803 124 E CB 1.659 31.383 29.700 0.040 0.000 1.286 124 E HN 0.323 nan 8.360 nan 0.000 0.401 125 P HA 0.461 nan 4.420 nan 0.000 0.279 125 P C -0.783 176.549 177.300 0.055 0.000 1.252 125 P CA -0.634 62.497 63.100 0.052 0.000 0.811 125 P CB 1.666 33.401 31.700 0.059 0.000 1.035 126 V N 0.863 120.810 119.914 0.055 0.000 2.971 126 V HA 0.497 4.617 4.120 -0.001 0.000 0.309 126 V C -1.227 174.906 176.094 0.065 0.000 1.130 126 V CA -0.470 61.857 62.300 0.045 0.000 0.964 126 V CB 2.210 34.049 31.823 0.027 0.000 1.029 126 V HN 0.756 nan 8.190 nan 0.000 0.427 127 Q N 2.312 122.152 119.800 0.068 0.000 2.379 127 Q HA 0.451 4.791 4.340 -0.001 0.000 0.278 127 Q C -1.760 174.280 176.000 0.068 0.000 1.068 127 Q CA -0.758 55.107 55.803 0.103 0.000 0.816 127 Q CB 2.338 31.194 28.738 0.197 0.000 1.387 127 Q HN 0.983 nan 8.270 nan 0.000 0.413 128 D N 1.529 121.983 120.400 0.090 0.000 2.348 128 D HA 0.048 4.687 4.640 -0.001 0.000 0.249 128 D C 0.604 176.978 176.300 0.123 0.000 1.110 128 D CA -0.554 53.484 54.000 0.063 0.000 0.967 128 D CB 0.892 41.727 40.800 0.058 0.000 1.139 128 D HN 0.486 nan 8.370 nan 0.000 0.466 129 L N 1.258 122.523 121.223 0.071 0.000 2.217 129 L HA 0.089 4.428 4.340 -0.001 0.000 0.211 129 L C 1.754 178.756 176.870 0.221 0.000 1.107 129 L CA 1.211 56.110 54.840 0.098 0.000 0.783 129 L CB -0.960 41.097 42.059 -0.003 0.000 0.919 129 L HN 0.616 nan 8.230 nan 0.000 0.442 130 F N 0.441 120.451 119.950 0.101 0.000 2.069 130 F HA -0.260 4.267 4.527 -0.001 0.000 0.298 130 F C 2.128 178.006 175.800 0.130 0.000 1.113 130 F CA 2.119 60.187 58.000 0.113 0.000 1.214 130 F CB -0.192 38.855 39.000 0.078 0.000 0.978 130 F HN 0.173 nan 8.300 nan 0.000 0.474 131 D N -0.255 120.352 120.400 0.345 0.000 2.178 131 D HA -0.188 4.452 4.640 -0.001 0.000 0.202 131 D C 2.029 178.409 176.300 0.134 0.000 0.974 131 D CA 1.101 55.237 54.000 0.227 0.000 0.841 131 D CB -0.640 40.302 40.800 0.237 0.000 0.953 131 D HN 0.367 nan 8.370 nan 0.000 0.478 132 F N 1.272 121.249 119.950 0.044 0.000 2.102 132 F HA -0.125 4.402 4.527 -0.001 0.000 0.298 132 F C 2.166 177.970 175.800 0.007 0.000 1.105 132 F CA 1.204 59.234 58.000 0.051 0.000 1.239 132 F CB -0.125 38.936 39.000 0.102 0.000 0.991 132 F HN -0.156 nan 8.300 nan 0.000 0.474 133 I N -0.539 120.128 120.570 0.161 0.000 2.315 133 I HA -0.281 3.889 4.170 -0.001 0.000 0.248 133 I C 2.208 178.233 176.117 -0.154 0.000 1.117 133 I CA 1.535 62.834 61.300 -0.003 0.000 1.404 133 I CB -0.820 37.184 38.000 0.008 0.000 1.071 133 I HN 0.135 nan 8.210 nan 0.000 0.419 134 T N 0.342 114.750 114.554 -0.243 0.000 2.684 134 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 134 T C 1.750 176.373 174.700 -0.130 0.000 1.036 134 T CA 1.601 63.572 62.100 -0.216 0.000 1.148 134 T CB -0.290 68.449 68.868 -0.216 0.000 0.863 134 T HN 0.432 nan 8.240 nan 0.000 0.436 135 E N 0.552 120.677 120.200 -0.124 0.000 2.072 135 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 135 E C 2.399 178.893 176.600 -0.176 0.000 0.985 135 E CA 0.817 57.139 56.400 -0.129 0.000 0.801 135 E CB -0.040 29.588 29.700 -0.121 0.000 0.750 135 E HN 0.376 nan 8.360 nan 0.000 0.452 136 R N -0.158 120.186 120.500 -0.261 0.000 2.308 136 R HA 0.168 4.508 4.340 -0.001 0.000 0.202 136 R C 0.819 177.025 176.300 -0.157 0.000 0.898 136 R CA 0.332 56.275 56.100 -0.262 0.000 1.046 136 R CB 0.937 30.948 30.300 -0.482 0.000 1.026 136 R HN 0.147 nan 8.270 nan 0.000 0.512 137 G N 1.203 109.927 108.800 -0.127 0.000 2.693 137 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.226 137 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.226 137 G C -0.308 174.551 174.900 -0.068 0.000 1.354 137 G CA -0.530 44.518 45.100 -0.087 0.000 0.873 137 G HN 0.408 nan 8.290 nan 0.000 0.562 138 A N -0.501 122.282 122.820 -0.062 0.000 2.565 138 A HA 0.489 4.808 4.320 -0.001 0.000 0.237 138 A C 0.910 178.466 177.584 -0.045 0.000 1.053 138 A CA 0.678 52.678 52.037 -0.062 0.000 0.755 138 A CB -0.213 18.739 19.000 -0.081 0.000 0.980 138 A HN 1.279 nan 8.150 nan 0.000 0.506 139 L N 2.518 123.725 121.223 -0.028 0.000 2.350 139 L HA 0.228 4.568 4.340 -0.001 0.000 0.275 139 L C 0.740 177.581 176.870 -0.049 0.000 1.099 139 L CA -0.480 54.343 54.840 -0.027 0.000 0.808 139 L CB 0.749 42.805 42.059 -0.005 0.000 1.149 139 L HN 0.778 nan 8.230 nan 0.000 0.442 140 Q N 1.417 121.178 119.800 -0.065 0.000 2.349 140 Q HA -0.054 4.285 4.340 -0.001 0.000 0.287 140 Q C 0.737 176.712 176.000 -0.042 0.000 1.044 140 Q CA 0.149 55.925 55.803 -0.045 0.000 0.918 140 Q CB 0.836 29.562 28.738 -0.019 0.000 1.242 140 Q HN 0.535 nan 8.270 nan 0.000 0.405 141 E N 1.685 121.911 120.200 0.044 0.000 2.160 141 E HA -0.276 4.073 4.350 -0.001 0.000 0.195 141 E C 1.537 178.158 176.600 0.036 0.000 0.991 141 E CA 1.099 57.609 56.400 0.185 0.000 0.810 141 E CB 0.120 30.019 29.700 0.333 0.000 0.742 141 E HN 0.631 nan 8.360 nan 0.000 0.466 142 E N 0.561 120.722 120.200 -0.065 0.000 2.110 142 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 142 E C 2.072 178.528 176.600 -0.240 0.000 0.988 142 E CA 0.650 56.972 56.400 -0.131 0.000 0.804 142 E CB 0.086 29.781 29.700 -0.008 0.000 0.745 142 E HN 0.116 nan 8.360 nan 0.000 0.458 143 L N 0.639 121.609 121.223 -0.422 0.000 2.068 143 L HA 0.054 4.394 4.340 -0.001 0.000 0.204 143 L C 2.269 178.849 176.870 -0.482 0.000 1.076 143 L CA 1.975 56.403 54.840 -0.686 0.000 0.753 143 L CB -0.741 40.733 42.059 -0.974 0.000 0.910 143 L HN 0.131 nan 8.230 nan 0.000 0.439 144 A N -0.206 122.499 122.820 -0.191 0.000 1.940 144 A HA -0.281 4.038 4.320 -0.001 0.000 0.219 144 A C 2.552 180.284 177.584 0.247 0.000 1.176 144 A CA 2.009 54.095 52.037 0.082 0.000 0.631 144 A CB -0.699 18.423 19.000 0.202 0.000 0.814 144 A HN 0.525 nan 8.150 nan 0.000 0.446 145 R N -0.597 119.944 120.500 0.067 0.000 2.075 145 R HA -0.106 4.234 4.340 -0.001 0.000 0.232 145 R C 2.503 178.857 176.300 0.090 0.000 1.126 145 R CA 1.793 57.824 56.100 -0.115 0.000 0.963 145 R CB -0.380 29.561 30.300 -0.599 0.000 0.858 145 R HN 0.505 nan 8.270 nan 0.000 0.435 146 S N -0.200 115.509 115.700 0.014 0.000 2.356 146 S HA -0.117 4.352 4.470 -0.001 0.000 0.223 146 S C 1.818 176.629 174.600 0.351 0.000 1.032 146 S CA 1.042 59.309 58.200 0.113 0.000 1.005 146 S CB -0.331 62.882 63.200 0.021 0.000 0.867 146 S HN 0.355 nan 8.310 nan 0.000 0.449 147 F N 1.041 121.048 119.950 0.095 0.000 2.069 147 F HA 0.020 4.547 4.527 -0.001 0.000 0.298 147 F C 2.155 178.075 175.800 0.200 0.000 1.113 147 F CA 0.557 58.617 58.000 0.101 0.000 1.214 147 F CB -1.615 37.419 39.000 0.056 0.000 0.978 147 F HN 0.313 nan 8.300 nan 0.000 0.474 148 F N -0.456 119.693 119.950 0.333 0.000 2.186 148 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 148 F C 2.473 178.420 175.800 0.244 0.000 1.090 148 F CA 1.351 59.508 58.000 0.262 0.000 1.307 148 F CB -0.682 38.512 39.000 0.323 0.000 1.019 148 F HN 0.108 nan 8.300 nan 0.000 0.489 149 W N 1.369 122.758 121.300 0.149 0.000 2.335 149 W HA -0.252 4.408 4.660 -0.000 0.000 0.311 149 W C 2.046 178.544 176.519 -0.035 0.000 1.213 149 W CA 2.164 59.523 57.345 0.022 0.000 1.274 149 W CB -0.647 28.841 29.460 0.048 0.000 1.148 149 W HN 0.178 nan 8.180 nan 0.000 0.498 150 Q N -0.188 119.734 119.800 0.204 0.000 2.119 150 Q HA -0.176 4.163 4.340 -0.001 0.000 0.201 150 Q C 2.152 178.097 176.000 -0.091 0.000 0.972 150 Q CA 1.810 57.651 55.803 0.062 0.000 0.847 150 Q CB -0.410 28.383 28.738 0.091 0.000 0.903 150 Q HN 0.145 nan 8.270 nan 0.000 0.433 151 V N 1.154 120.999 119.914 -0.115 0.000 2.307 151 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 151 V C 2.229 178.165 176.094 -0.263 0.000 1.045 151 V CA 1.484 63.672 62.300 -0.187 0.000 1.024 151 V CB -0.557 31.166 31.823 -0.166 0.000 0.651 151 V HN 0.327 nan 8.190 nan 0.000 0.449 152 L N -0.285 120.707 121.223 -0.385 0.000 2.013 152 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 152 L C 2.799 179.473 176.870 -0.326 0.000 1.073 152 L CA 1.668 56.296 54.840 -0.354 0.000 0.753 152 L CB -0.712 41.054 42.059 -0.489 0.000 0.890 152 L HN 0.335 nan 8.230 nan 0.000 0.432 153 E N -0.050 119.919 120.200 -0.385 0.000 2.118 153 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 153 E C 2.254 178.745 176.600 -0.183 0.000 0.992 153 E CA 1.482 57.708 56.400 -0.290 0.000 0.804 153 E CB -0.217 29.343 29.700 -0.233 0.000 0.741 153 E HN 0.536 nan 8.360 nan 0.000 0.458 154 A N 0.840 123.562 122.820 -0.163 0.000 1.897 154 A HA -0.089 4.231 4.320 -0.001 0.000 0.215 154 A C 2.591 180.111 177.584 -0.108 0.000 1.181 154 A CA 1.139 53.117 52.037 -0.098 0.000 0.620 154 A CB -0.475 18.464 19.000 -0.102 0.000 0.821 154 A HN 0.126 nan 8.150 nan 0.000 0.443 155 V N 0.022 119.798 119.914 -0.230 0.000 2.379 155 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 155 V C 2.583 178.275 176.094 -0.670 0.000 1.044 155 V CA 2.010 64.075 62.300 -0.392 0.000 1.036 155 V CB -0.820 30.815 31.823 -0.313 0.000 0.664 155 V HN 0.508 nan 8.190 nan 0.000 0.453 156 R N -0.540 119.604 120.500 -0.593 0.000 2.091 156 R HA -0.242 4.098 4.340 -0.001 0.000 0.238 156 R C 2.340 178.490 176.300 -0.250 0.000 1.136 156 R CA 2.105 57.889 56.100 -0.526 0.000 0.959 156 R CB -0.617 29.466 30.300 -0.362 0.000 0.856 156 R HN 0.637 nan 8.270 nan 0.000 0.437 157 H N 0.284 119.217 119.070 -0.227 0.000 2.319 157 H HA -0.161 4.395 4.556 -0.000 0.000 0.297 157 H C 2.012 177.289 175.328 -0.084 0.000 1.097 157 H CA 2.104 58.080 56.048 -0.121 0.000 1.285 157 H CB -0.368 29.343 29.762 -0.084 0.000 1.368 157 H HN 0.196 nan 8.280 nan 0.000 0.495 158 C N 0.147 119.388 119.300 -0.099 0.000 2.413 158 C HA -0.162 4.298 4.460 -0.001 0.000 0.277 158 C C 2.563 177.544 174.990 -0.015 0.000 1.228 158 C CA 1.414 60.398 59.018 -0.055 0.000 1.731 158 C CB -1.289 26.526 27.740 0.126 0.000 2.042 158 C HN 0.727 nan 8.230 nan 0.000 0.468 159 H N 0.618 119.604 119.070 -0.139 0.000 2.352 159 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 159 H C 1.979 177.226 175.328 -0.134 0.000 1.097 159 H CA 1.215 57.183 56.048 -0.133 0.000 1.311 159 H CB -0.168 29.471 29.762 -0.205 0.000 1.377 159 H HN 0.500 nan 8.280 nan 0.000 0.504 160 N N 0.548 119.222 118.700 -0.042 0.000 2.205 160 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 160 N C 1.418 176.863 175.510 -0.108 0.000 1.015 160 N CA 0.932 53.936 53.050 -0.078 0.000 0.862 160 N CB -0.441 37.989 38.487 -0.094 0.000 0.986 160 N HN 0.329 nan 8.380 nan 0.000 0.429 161 C N -0.292 118.903 119.300 -0.175 0.000 2.613 161 C HA 0.359 4.819 4.460 -0.001 0.000 0.273 161 C C 1.578 176.510 174.990 -0.096 0.000 1.304 161 C CA 0.023 58.935 59.018 -0.176 0.000 1.702 161 C CB -1.080 26.478 27.740 -0.304 0.000 1.792 161 C HN 0.623 nan 8.230 nan 0.000 0.588 162 G N 0.698 109.469 108.800 -0.048 0.000 2.143 162 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.248 162 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.248 162 G C -0.079 174.829 174.900 0.012 0.000 0.991 162 G CA 0.395 45.484 45.100 -0.018 0.000 0.689 162 G HN 0.432 nan 8.290 nan 0.000 0.522 163 V N 0.587 120.527 119.914 0.044 0.000 2.448 163 V HA 0.701 4.820 4.120 -0.001 0.000 0.295 163 V C 0.084 176.309 176.094 0.218 0.000 1.025 163 V CA -0.963 61.398 62.300 0.100 0.000 0.859 163 V CB 1.786 33.654 31.823 0.075 0.000 0.988 163 V HN 0.352 nan 8.190 nan 0.000 0.431 164 L N 4.161 125.496 121.223 0.187 0.000 2.272 164 L HA 0.452 4.792 4.340 -0.001 0.000 0.289 164 L C 1.228 178.206 176.870 0.180 0.000 1.032 164 L CA 0.205 55.168 54.840 0.204 0.000 0.810 164 L CB 0.856 42.956 42.059 0.069 0.000 1.205 164 L HN 0.735 nan 8.230 nan 0.000 0.422 165 H N 4.962 124.076 119.070 0.073 0.000 2.333 165 H HA 0.010 4.566 4.556 -0.001 0.000 0.302 165 H C 0.604 175.843 175.328 -0.147 0.000 1.075 165 H CA 1.757 57.731 56.048 -0.123 0.000 1.348 165 H CB 0.527 30.099 29.762 -0.317 0.000 1.393 165 H HN 0.730 nan 8.280 nan 0.000 0.509 166 R N -0.390 120.167 120.500 0.096 0.000 3.922 166 R HA -0.164 4.176 4.340 -0.001 0.000 0.447 166 R C -0.600 175.716 176.300 0.026 0.000 1.035 166 R CA 1.093 57.214 56.100 0.035 0.000 1.289 166 R CB -1.555 28.694 30.300 -0.084 0.000 1.906 166 R HN 0.334 nan 8.270 nan 0.000 0.540 167 D N 0.399 120.895 120.400 0.161 0.000 2.992 167 D HA 0.261 4.900 4.640 -0.001 0.000 0.372 167 D C -0.338 175.972 176.300 0.016 0.000 1.374 167 D CA -0.291 53.738 54.000 0.048 0.000 0.769 167 D CB 0.208 40.937 40.800 -0.118 0.000 1.215 167 D HN 0.144 nan 8.370 nan 0.000 0.473 168 I N 2.227 122.756 120.570 -0.068 0.000 2.581 168 I HA 0.065 4.235 4.170 -0.001 0.000 0.285 168 I C 0.565 176.448 176.117 -0.390 0.000 1.129 168 I CA 0.697 61.840 61.300 -0.262 0.000 1.397 168 I CB 0.090 38.007 38.000 -0.139 0.000 1.399 168 I HN 0.068 nan 8.210 nan 0.000 0.537 169 K N 3.177 123.320 120.400 -0.428 0.000 2.607 169 K HA 0.262 4.582 4.320 -0.001 0.000 0.287 169 K C -0.238 176.246 176.600 -0.193 0.000 0.996 169 K CA -0.853 55.066 56.287 -0.614 0.000 0.876 169 K CB 0.926 32.748 32.500 -1.128 0.000 1.496 169 K HN 0.322 nan 8.250 nan 0.000 0.415 170 D N 0.970 121.387 120.400 0.028 0.000 2.158 170 D HA -0.241 4.398 4.640 -0.001 0.000 0.197 170 D C 0.840 177.198 176.300 0.097 0.000 0.995 170 D CA 1.666 55.741 54.000 0.124 0.000 0.846 170 D CB -0.235 40.714 40.800 0.249 0.000 0.941 170 D HN 0.711 nan 8.370 nan 0.000 0.456 171 E N -0.403 119.847 120.200 0.084 0.000 2.409 171 E HA -0.050 4.300 4.350 -0.001 0.000 0.198 171 E C 0.593 177.146 176.600 -0.078 0.000 1.024 171 E CA 0.466 56.877 56.400 0.018 0.000 0.861 171 E CB -0.168 29.484 29.700 -0.080 0.000 0.788 171 E HN 0.280 nan 8.360 nan 0.000 0.521 172 N N 0.416 119.044 118.700 -0.120 0.000 2.273 172 N HA 0.213 4.953 4.740 -0.001 0.000 0.231 172 N C -0.638 174.773 175.510 -0.166 0.000 1.134 172 N CA 0.203 53.160 53.050 -0.156 0.000 0.856 172 N CB 0.789 39.179 38.487 -0.161 0.000 1.068 172 N HN 0.079 nan 8.380 nan 0.000 0.510 173 I N 1.059 121.553 120.570 -0.128 0.000 2.466 173 I HA 0.322 4.491 4.170 -0.001 0.000 0.289 173 I C -0.594 175.446 176.117 -0.128 0.000 1.026 173 I CA -0.564 60.650 61.300 -0.145 0.000 1.078 173 I CB 2.183 40.090 38.000 -0.156 0.000 1.249 173 I HN -0.310 nan 8.210 nan 0.000 0.429 174 L N 6.703 127.846 121.223 -0.133 0.000 2.325 174 L HA 0.606 4.946 4.340 -0.001 0.000 0.278 174 L C -0.582 176.184 176.870 -0.173 0.000 1.023 174 L CA -0.794 53.978 54.840 -0.114 0.000 0.811 174 L CB 1.993 44.008 42.059 -0.073 0.000 1.249 174 L HN 0.449 nan 8.230 nan 0.000 0.431 175 I N 1.682 122.145 120.570 -0.178 0.000 2.362 175 I HA 0.180 4.350 4.170 -0.001 0.000 0.289 175 I C -0.250 175.808 176.117 -0.098 0.000 0.994 175 I CA -0.515 60.642 61.300 -0.239 0.000 1.158 175 I CB 1.601 39.378 38.000 -0.372 0.000 1.315 175 I HN 0.490 nan 8.210 nan 0.000 0.451 176 D N 7.083 127.439 120.400 -0.072 0.000 2.344 176 D HA 0.128 4.767 4.640 -0.001 0.000 0.253 176 D C 0.846 177.164 176.300 0.030 0.000 1.255 176 D CA 0.046 54.042 54.000 -0.007 0.000 0.894 176 D CB 1.147 41.947 40.800 -0.000 0.000 1.067 176 D HN 0.507 nan 8.370 nan 0.000 0.492 177 L N 3.485 124.749 121.223 0.069 0.000 2.376 177 L HA -0.100 4.240 4.340 -0.001 0.000 0.219 177 L C 1.610 178.601 176.870 0.201 0.000 1.133 177 L CA 0.416 55.336 54.840 0.132 0.000 0.816 177 L CB -0.180 41.972 42.059 0.154 0.000 0.933 177 L HN 0.301 nan 8.230 nan 0.000 0.449 178 N N -0.072 118.729 118.700 0.168 0.000 2.436 178 N HA 0.010 4.750 4.740 -0.001 0.000 0.178 178 N C 1.797 177.452 175.510 0.242 0.000 1.026 178 N CA 0.751 53.942 53.050 0.235 0.000 0.880 178 N CB 0.076 38.615 38.487 0.087 0.000 1.061 178 N HN 0.194 nan 8.380 nan 0.000 0.434 179 R N -0.053 120.520 120.500 0.120 0.000 2.200 179 R HA 0.157 4.496 4.340 -0.001 0.000 0.208 179 R C 0.710 177.046 176.300 0.060 0.000 1.033 179 R CA 0.684 56.829 56.100 0.075 0.000 1.000 179 R CB 0.116 30.435 30.300 0.032 0.000 0.906 179 R HN 0.226 nan 8.270 nan 0.000 0.462 180 G N 1.725 110.564 108.800 0.065 0.000 2.147 180 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.244 180 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.244 180 G C -0.376 174.549 174.900 0.042 0.000 1.005 180 G CA 0.081 45.221 45.100 0.066 0.000 0.713 180 G HN 0.372 nan 8.290 nan 0.000 0.515 181 E N -0.723 119.473 120.200 -0.006 0.000 2.191 181 E HA 0.618 4.968 4.350 -0.001 0.000 0.278 181 E C -0.237 176.295 176.600 -0.112 0.000 0.972 181 E CA -0.934 55.444 56.400 -0.036 0.000 0.804 181 E CB 1.339 31.025 29.700 -0.024 0.000 1.110 181 E HN 0.088 nan 8.360 nan 0.000 0.394 182 L N 3.481 124.615 121.223 -0.148 0.000 2.325 182 L HA 0.343 4.683 4.340 -0.001 0.000 0.279 182 L C -0.360 176.428 176.870 -0.136 0.000 1.054 182 L CA -0.182 54.524 54.840 -0.223 0.000 0.804 182 L CB 0.837 42.711 42.059 -0.309 0.000 1.200 182 L HN 0.318 nan 8.230 nan 0.000 0.436 183 K N 4.432 124.755 120.400 -0.128 0.000 2.397 183 K HA 0.463 4.783 4.320 -0.001 0.000 0.253 183 K C -1.055 175.496 176.600 -0.082 0.000 0.932 183 K CA -0.699 55.544 56.287 -0.074 0.000 0.795 183 K CB 2.332 34.808 32.500 -0.039 0.000 1.159 183 K HN 0.438 nan 8.250 nan 0.000 0.424 184 L N 4.561 125.749 121.223 -0.058 0.000 2.367 184 L HA 0.363 4.703 4.340 -0.001 0.000 0.275 184 L C 0.473 177.346 176.870 0.004 0.000 1.129 184 L CA -0.359 54.419 54.840 -0.103 0.000 0.839 184 L CB 0.323 42.291 42.059 -0.152 0.000 1.133 184 L HN 0.551 nan 8.230 nan 0.000 0.453 185 I N -0.561 119.974 120.570 -0.059 0.000 2.957 185 I HA 0.587 4.756 4.170 -0.001 0.000 0.310 185 I C -0.766 175.344 176.117 -0.011 0.000 1.063 185 I CA -0.863 60.440 61.300 0.005 0.000 1.033 185 I CB 1.859 39.815 38.000 -0.073 0.000 1.230 185 I HN 0.493 nan 8.210 nan 0.000 0.447 186 D N 2.094 122.492 120.400 -0.004 0.000 4.161 186 D HA -0.202 4.438 4.640 -0.001 0.000 0.246 186 D C -0.632 175.477 176.300 -0.319 0.000 1.064 186 D CA 0.651 54.585 54.000 -0.110 0.000 1.187 186 D CB -0.803 39.876 40.800 -0.202 0.000 0.871 186 D HN 0.608 nan 8.370 nan 0.000 0.413 187 F N 0.316 120.119 119.950 -0.245 0.000 2.692 187 F HA 0.294 4.820 4.527 -0.001 0.000 0.303 187 F C 2.366 177.977 175.800 -0.315 0.000 1.114 187 F CA 0.213 57.993 58.000 -0.366 0.000 1.361 187 F CB 0.607 39.480 39.000 -0.211 0.000 1.063 187 F HN 0.404 nan 8.300 nan 0.000 0.550 188 G N -0.878 107.839 108.800 -0.139 0.000 2.559 188 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 188 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 188 G C 1.580 176.362 174.900 -0.197 0.000 1.126 188 G CA 0.672 45.687 45.100 -0.143 0.000 0.778 188 G HN 0.294 nan 8.290 nan 0.000 0.543 189 S N -0.222 115.315 115.700 -0.272 0.000 2.540 189 S HA 0.343 4.813 4.470 -0.001 0.000 0.218 189 S C 1.526 175.964 174.600 -0.271 0.000 0.977 189 S CA -0.056 57.963 58.200 -0.301 0.000 0.918 189 S CB 0.386 63.354 63.200 -0.388 0.000 0.806 189 S HN 0.539 nan 8.310 nan 0.000 0.496 190 G N 1.190 109.850 108.800 -0.233 0.000 2.631 190 G HA2 0.622 4.581 3.960 -0.001 0.000 0.271 190 G HA3 0.622 4.581 3.960 -0.001 0.000 0.271 190 G C -0.376 174.486 174.900 -0.063 0.000 1.302 190 G CA 0.198 45.219 45.100 -0.133 0.000 1.002 190 G HN 0.531 nan 8.290 nan 0.000 0.519 191 A N -1.499 121.322 122.820 0.001 0.000 2.608 191 A HA 0.572 4.892 4.320 -0.001 0.000 0.292 191 A C -0.533 177.102 177.584 0.086 0.000 1.066 191 A CA -0.769 51.300 52.037 0.052 0.000 0.676 191 A CB 0.574 19.648 19.000 0.123 0.000 1.277 191 A HN 0.732 nan 8.150 nan 0.000 0.413 192 L N 1.140 122.413 121.223 0.083 0.000 2.525 192 L HA 0.096 4.436 4.340 -0.001 0.000 0.278 192 L C 0.184 177.133 176.870 0.132 0.000 1.218 192 L CA -0.311 54.571 54.840 0.069 0.000 0.878 192 L CB 0.272 42.350 42.059 0.032 0.000 1.127 192 L HN 0.706 nan 8.230 nan 0.000 0.492 193 L N 5.456 126.736 121.223 0.095 0.000 2.410 193 L HA 0.185 4.525 4.340 -0.001 0.000 0.273 193 L C 0.104 177.019 176.870 0.074 0.000 1.152 193 L CA 0.533 55.437 54.840 0.107 0.000 0.855 193 L CB 0.156 42.219 42.059 0.006 0.000 1.129 193 L HN 0.619 nan 8.230 nan 0.000 0.463 194 K N 2.045 122.501 120.400 0.093 0.000 2.466 194 K HA 0.488 4.807 4.320 -0.001 0.000 0.260 194 K C -0.793 175.799 176.600 -0.013 0.000 1.011 194 K CA -0.876 55.391 56.287 -0.034 0.000 0.871 194 K CB 1.442 33.838 32.500 -0.174 0.000 1.404 194 K HN 0.340 nan 8.250 nan 0.000 0.450 195 D N 0.845 121.230 120.400 -0.025 0.000 2.389 195 D HA -0.006 4.634 4.640 -0.001 0.000 0.206 195 D C 0.368 176.713 176.300 0.076 0.000 1.055 195 D CA 0.586 54.612 54.000 0.043 0.000 0.856 195 D CB 0.528 41.343 40.800 0.025 0.000 0.957 195 D HN 0.738 nan 8.370 nan 0.000 0.509 196 T N -1.482 113.033 114.554 -0.065 0.000 2.810 196 T HA 0.328 4.677 4.350 -0.001 0.000 0.277 196 T C 0.585 175.071 174.700 -0.357 0.000 0.973 196 T CA -0.752 61.284 62.100 -0.106 0.000 0.949 196 T CB 1.689 70.469 68.868 -0.147 0.000 1.075 196 T HN -0.193 nan 8.240 nan 0.000 0.537 197 V N 0.843 120.495 119.914 -0.437 0.000 2.686 197 V HA 0.328 4.448 4.120 -0.001 0.000 0.295 197 V C -1.167 174.568 176.094 -0.598 0.000 1.055 197 V CA -0.696 61.194 62.300 -0.683 0.000 1.050 197 V CB -0.085 31.475 31.823 -0.438 0.000 0.984 197 V HN 0.749 nan 8.190 nan 0.000 0.482 198 Y N 3.578 123.521 120.300 -0.596 0.000 2.323 198 Y HA 0.404 4.954 4.550 -0.001 0.000 0.331 198 Y C 1.301 176.968 175.900 -0.388 0.000 1.092 198 Y CA 0.099 57.860 58.100 -0.567 0.000 1.150 198 Y CB 1.826 39.679 38.460 -1.011 0.000 1.200 198 Y HN 0.731 nan 8.280 nan 0.000 0.472 199 T N -2.879 111.708 114.554 0.056 0.000 3.091 199 T HA 0.138 4.487 4.350 -0.001 0.000 0.277 199 T C -0.486 174.445 174.700 0.386 0.000 0.996 199 T CA -0.429 61.817 62.100 0.243 0.000 0.897 199 T CB -0.216 68.736 68.868 0.140 0.000 1.109 199 T HN 0.630 nan 8.240 nan 0.000 0.534 200 D N 0.445 121.036 120.400 0.318 0.000 2.457 200 D HA 0.571 5.211 4.640 -0.001 0.000 0.240 200 D C -1.279 175.124 176.300 0.172 0.000 1.041 200 D CA -0.900 53.262 54.000 0.269 0.000 0.861 200 D CB 2.341 43.239 40.800 0.163 0.000 1.394 200 D HN 0.171 nan 8.370 nan 0.000 0.473 201 F N 0.607 120.399 119.950 -0.263 0.000 2.651 201 F HA 0.240 4.767 4.527 -0.001 0.000 0.327 201 F C -1.536 174.055 175.800 -0.347 0.000 1.133 201 F CA -0.621 57.052 58.000 -0.545 0.000 1.076 201 F CB 1.964 40.084 39.000 -1.468 0.000 1.315 201 F HN 0.176 nan 8.300 nan 0.000 0.499 202 D N 3.874 123.731 120.400 -0.906 0.000 2.599 202 D HA 0.228 4.868 4.640 -0.001 0.000 0.249 202 D C 0.838 176.621 176.300 -0.861 0.000 1.313 202 D CA 0.170 53.775 54.000 -0.658 0.000 0.815 202 D CB 1.078 41.679 40.800 -0.332 0.000 1.077 202 D HN 0.682 nan 8.370 nan 0.000 0.492 203 G N 0.047 107.812 108.800 -1.725 0.000 2.546 203 G HA2 0.262 4.222 3.960 -0.001 0.000 0.239 203 G HA3 0.262 4.222 3.960 -0.001 0.000 0.239 203 G C 0.027 174.670 174.900 -0.427 0.000 1.476 203 G CA -0.045 44.459 45.100 -0.994 0.000 1.064 203 G HN 0.014 nan 8.290 nan 0.000 0.561 204 T N 0.183 114.739 114.554 0.003 0.000 2.733 204 T HA 0.279 4.628 4.350 -0.001 0.000 0.294 204 T C 1.372 176.302 174.700 0.383 0.000 0.956 204 T CA -0.393 61.809 62.100 0.170 0.000 0.987 204 T CB 1.851 70.805 68.868 0.143 0.000 0.920 204 T HN 0.497 nan 8.240 nan 0.000 0.470 205 R N 2.598 123.306 120.500 0.347 0.000 2.103 205 R HA -0.121 4.219 4.340 -0.001 0.000 0.242 205 R C 2.178 178.648 176.300 0.284 0.000 1.142 205 R CA 1.873 58.184 56.100 0.352 0.000 0.960 205 R CB -0.478 29.993 30.300 0.284 0.000 0.858 205 R HN 0.635 nan 8.270 nan 0.000 0.439 206 V N -2.284 117.790 119.914 0.266 0.000 3.078 206 V HA -0.127 3.992 4.120 -0.001 0.000 0.265 206 V C 1.011 177.227 176.094 0.204 0.000 1.122 206 V CA 1.263 63.687 62.300 0.206 0.000 1.141 206 V CB -0.767 31.130 31.823 0.123 0.000 0.735 206 V HN 0.281 nan 8.190 nan 0.000 0.498 207 Y N 1.322 121.762 120.300 0.232 0.000 2.467 207 Y HA 0.371 4.920 4.550 -0.001 0.000 0.250 207 Y C 1.675 177.747 175.900 0.287 0.000 1.155 207 Y CA 0.197 58.459 58.100 0.271 0.000 1.249 207 Y CB 0.407 38.985 38.460 0.198 0.000 1.146 207 Y HN 0.397 nan 8.280 nan 0.000 0.524 208 S N 1.822 117.674 115.700 0.254 0.000 2.601 208 S HA 0.403 4.873 4.470 -0.001 0.000 0.271 208 S C -2.637 171.782 174.600 -0.302 0.000 1.305 208 S CA -1.456 56.647 58.200 -0.161 0.000 1.022 208 S CB 1.512 64.478 63.200 -0.389 0.000 0.940 208 S HN -0.058 nan 8.310 nan 0.000 0.525 209 P HA 0.363 nan 4.420 nan 0.000 0.280 209 P C -2.203 174.611 177.300 -0.810 0.000 1.272 209 P CA -1.965 60.371 63.100 -1.273 0.000 0.819 209 P CB 0.439 31.656 31.700 -0.805 0.000 1.122 210 P HA -0.120 nan 4.420 nan 0.000 0.221 210 P C 1.267 178.378 177.300 -0.316 0.000 1.150 210 P CA 1.385 64.163 63.100 -0.536 0.000 0.800 210 P CB -0.074 31.326 31.700 -0.501 0.000 0.787 211 E N -0.406 119.684 120.200 -0.183 0.000 2.204 211 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 211 E C 2.043 178.702 176.600 0.099 0.000 0.989 211 E CA 0.749 57.184 56.400 0.058 0.000 0.824 211 E CB -1.406 28.417 29.700 0.205 0.000 0.756 211 E HN 0.440 nan 8.360 nan 0.000 0.477 212 W N 1.850 123.074 121.300 -0.127 0.000 2.407 212 W HA -0.130 4.529 4.660 -0.001 0.000 0.305 212 W C 1.729 178.213 176.519 -0.059 0.000 1.196 212 W CA 0.599 57.892 57.345 -0.087 0.000 1.311 212 W CB -0.043 29.177 29.460 -0.400 0.000 1.135 212 W HN -0.091 nan 8.180 nan 0.000 0.514 213 I N 1.846 122.213 120.570 -0.339 0.000 2.118 213 I HA -0.318 3.851 4.170 -0.001 0.000 0.241 213 I C 2.436 178.265 176.117 -0.479 0.000 1.070 213 I CA 1.935 63.000 61.300 -0.392 0.000 1.327 213 I CB -1.489 36.358 38.000 -0.255 0.000 1.034 213 I HN 0.117 nan 8.210 nan 0.000 0.405 214 R N -1.228 118.946 120.500 -0.543 0.000 2.173 214 R HA -0.047 4.293 4.340 -0.001 0.000 0.208 214 R C 1.322 177.112 176.300 -0.851 0.000 1.035 214 R CA 0.845 56.481 56.100 -0.774 0.000 1.004 214 R CB -0.042 29.586 30.300 -1.120 0.000 0.917 214 R HN 0.348 nan 8.270 nan 0.000 0.462 215 Y N -1.293 118.829 120.300 -0.296 0.000 2.499 215 Y HA 0.259 4.809 4.550 -0.001 0.000 0.253 215 Y C -0.306 175.469 175.900 -0.207 0.000 1.105 215 Y CA -0.881 57.074 58.100 -0.242 0.000 1.240 215 Y CB -0.139 38.265 38.460 -0.092 0.000 1.289 215 Y HN 0.081 nan 8.280 nan 0.000 0.534 216 H N 0.275 119.201 119.070 -0.240 0.000 2.770 216 H HA -0.169 4.387 4.556 -0.001 0.000 0.309 216 H C -0.247 175.248 175.328 0.278 0.000 1.206 216 H CA 0.386 56.233 56.048 -0.334 0.000 1.147 216 H CB -0.953 28.617 29.762 -0.321 0.000 1.422 216 H HN 0.313 nan 8.280 nan 0.000 0.420 217 R N 0.551 121.362 120.500 0.519 0.000 2.604 217 R HA 0.506 4.846 4.340 -0.001 0.000 0.270 217 R C -1.305 175.279 176.300 0.473 0.000 1.052 217 R CA -0.860 55.477 56.100 0.395 0.000 0.902 217 R CB 2.135 32.558 30.300 0.205 0.000 1.233 217 R HN 0.239 nan 8.270 nan 0.000 0.455 218 Y N -1.836 118.579 120.300 0.191 0.000 2.641 218 Y HA 0.507 5.056 4.550 -0.001 0.000 0.333 218 Y C -1.324 174.620 175.900 0.073 0.000 1.174 218 Y CA -1.351 56.839 58.100 0.150 0.000 1.057 218 Y CB 1.068 39.586 38.460 0.097 0.000 1.322 218 Y HN 0.492 nan 8.280 nan 0.000 0.457 219 H N 0.449 119.666 119.070 0.245 0.000 2.479 219 H HA 0.486 5.041 4.556 -0.001 0.000 0.335 219 H C 0.946 176.463 175.328 0.315 0.000 1.142 219 H CA 0.277 56.454 56.048 0.216 0.000 1.234 219 H CB 2.141 31.985 29.762 0.136 0.000 1.503 219 H HN 1.010 nan 8.280 nan 0.000 0.510 220 G N 1.532 110.580 108.800 0.414 0.000 2.480 220 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 220 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 220 G C 1.450 176.494 174.900 0.239 0.000 1.200 220 G CA 0.622 45.889 45.100 0.279 0.000 0.782 220 G HN 0.548 nan 8.290 nan 0.000 0.554 221 R N 0.601 121.226 120.500 0.208 0.000 2.075 221 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 221 R C 3.111 179.580 176.300 0.283 0.000 1.126 221 R CA 1.602 57.871 56.100 0.282 0.000 0.963 221 R CB -0.315 30.134 30.300 0.248 0.000 0.858 221 R HN 0.537 nan 8.270 nan 0.000 0.435 222 S N 0.428 116.269 115.700 0.235 0.000 2.406 222 S HA 0.014 4.483 4.470 -0.001 0.000 0.228 222 S C 2.182 176.915 174.600 0.222 0.000 1.020 222 S CA 0.705 59.021 58.200 0.193 0.000 0.965 222 S CB 0.039 63.347 63.200 0.181 0.000 0.798 222 S HN 0.332 nan 8.310 nan 0.000 0.488 223 A N 1.967 124.936 122.820 0.248 0.000 1.929 223 A HA 0.443 4.763 4.320 -0.001 0.000 0.216 223 A C 2.498 180.206 177.584 0.207 0.000 1.176 223 A CA 1.367 53.511 52.037 0.180 0.000 0.628 223 A CB -1.360 17.689 19.000 0.083 0.000 0.816 223 A HN 0.795 nan 8.150 nan 0.000 0.444 224 A N -0.376 122.590 122.820 0.243 0.000 1.902 224 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 224 A C 2.206 179.907 177.584 0.194 0.000 1.181 224 A CA 1.831 54.031 52.037 0.273 0.000 0.623 224 A CB -0.958 18.316 19.000 0.457 0.000 0.818 224 A HN 0.379 nan 8.150 nan 0.000 0.443 225 V N -0.966 119.006 119.914 0.098 0.000 2.343 225 V HA -0.264 3.856 4.120 -0.001 0.000 0.247 225 V C 2.262 178.400 176.094 0.075 0.000 1.051 225 V CA 1.813 64.074 62.300 -0.066 0.000 1.036 225 V CB -0.928 30.778 31.823 -0.196 0.000 0.654 225 V HN 0.863 nan 8.190 nan 0.000 0.451 226 W N 1.672 122.977 121.300 0.008 0.000 2.333 226 W HA -0.265 4.394 4.660 -0.000 0.000 0.316 226 W C 2.807 179.369 176.519 0.072 0.000 1.215 226 W CA 2.675 60.041 57.345 0.036 0.000 1.278 226 W CB -0.660 28.825 29.460 0.042 0.000 1.154 226 W HN 0.501 nan 8.180 nan 0.000 0.486 227 S N 0.773 116.709 115.700 0.392 0.000 2.399 227 S HA -0.231 4.238 4.470 -0.001 0.000 0.231 227 S C 2.061 176.816 174.600 0.259 0.000 1.022 227 S CA 1.541 59.962 58.200 0.368 0.000 0.983 227 S CB -1.010 62.414 63.200 0.374 0.000 0.803 227 S HN 0.352 nan 8.310 nan 0.000 0.480 228 L N 1.312 122.643 121.223 0.180 0.000 2.156 228 L HA 0.110 4.449 4.340 -0.001 0.000 0.208 228 L C 2.987 179.978 176.870 0.203 0.000 1.095 228 L CA 0.942 55.931 54.840 0.248 0.000 0.770 228 L CB -1.062 41.101 42.059 0.174 0.000 0.914 228 L HN 0.517 nan 8.230 nan 0.000 0.439 229 G N 0.462 109.247 108.800 -0.025 0.000 2.440 229 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 229 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 229 G C 1.512 176.248 174.900 -0.273 0.000 1.154 229 G CA 0.536 45.504 45.100 -0.220 0.000 0.767 229 G HN 0.162 nan 8.290 nan 0.000 0.552 230 I N 0.476 120.869 120.570 -0.295 0.000 2.252 230 I HA -0.055 4.115 4.170 -0.001 0.000 0.245 230 I C 2.628 178.672 176.117 -0.122 0.000 1.102 230 I CA 0.714 61.803 61.300 -0.352 0.000 1.385 230 I CB -1.039 36.676 38.000 -0.476 0.000 1.064 230 I HN 0.172 nan 8.210 nan 0.000 0.414 231 L N 0.679 121.980 121.223 0.129 0.000 2.083 231 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 231 L C 2.281 179.213 176.870 0.103 0.000 1.083 231 L CA 1.554 56.550 54.840 0.261 0.000 0.752 231 L CB -0.637 41.641 42.059 0.365 0.000 0.899 231 L HN 0.120 nan 8.230 nan 0.000 0.433 232 L N -1.391 119.785 121.223 -0.078 0.000 2.056 232 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 232 L C 2.345 179.076 176.870 -0.232 0.000 1.078 232 L CA 1.889 56.503 54.840 -0.376 0.000 0.749 232 L CB -1.105 40.413 42.059 -0.901 0.000 0.901 232 L HN 0.463 nan 8.230 nan 0.000 0.433 233 Y N 0.261 120.383 120.300 -0.297 0.000 2.145 233 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 233 Y C 2.473 178.253 175.900 -0.200 0.000 1.145 233 Y CA 2.102 60.036 58.100 -0.276 0.000 1.148 233 Y CB -0.292 37.921 38.460 -0.412 0.000 0.981 233 Y HN 0.429 nan 8.280 nan 0.000 0.507 234 D N -0.069 120.377 120.400 0.077 0.000 2.126 234 D HA -0.282 4.358 4.640 -0.001 0.000 0.190 234 D C 2.108 178.408 176.300 -0.000 0.000 1.001 234 D CA 2.382 56.417 54.000 0.059 0.000 0.841 234 D CB -0.285 40.580 40.800 0.107 0.000 0.949 234 D HN 0.454 nan 8.370 nan 0.000 0.446 235 M N -0.387 119.220 119.600 0.012 0.000 2.067 235 M HA -0.140 4.340 4.480 -0.001 0.000 0.260 235 M C 2.366 178.636 176.300 -0.050 0.000 1.069 235 M CA 1.682 57.001 55.300 0.031 0.000 1.117 235 M CB -0.293 32.358 32.600 0.085 0.000 1.334 235 M HN 0.143 nan 8.290 nan 0.000 0.407 236 V N -3.894 115.936 119.914 -0.140 0.000 3.041 236 V HA -0.097 4.023 4.120 -0.001 0.000 0.260 236 V C 1.542 177.502 176.094 -0.225 0.000 1.105 236 V CA 0.992 63.188 62.300 -0.174 0.000 1.125 236 V CB -0.900 30.784 31.823 -0.231 0.000 0.730 236 V HN 0.562 nan 8.190 nan 0.000 0.479 237 C N 0.457 119.571 119.300 -0.310 0.000 3.188 237 C HA 0.704 5.163 4.460 -0.001 0.000 0.315 237 C C 2.132 177.023 174.990 -0.165 0.000 1.285 237 C CA 0.371 59.191 59.018 -0.331 0.000 1.729 237 C CB -0.169 27.131 27.740 -0.732 0.000 2.257 237 C HN 0.916 nan 8.230 nan 0.000 0.645 238 G N 1.011 109.744 108.800 -0.112 0.000 2.195 238 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.246 238 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.246 238 G C -0.410 174.462 174.900 -0.047 0.000 0.984 238 G CA 0.642 45.702 45.100 -0.067 0.000 0.633 238 G HN 0.497 nan 8.290 nan 0.000 0.525 239 D N -0.800 119.596 120.400 -0.007 0.000 2.653 239 D HA 0.457 5.096 4.640 -0.001 0.000 0.258 239 D C 0.699 177.049 176.300 0.083 0.000 1.252 239 D CA -0.123 53.894 54.000 0.027 0.000 0.777 239 D CB 0.946 41.762 40.800 0.027 0.000 1.339 239 D HN 0.777 nan 8.370 nan 0.000 0.422 240 I N -0.655 119.921 120.570 0.010 0.000 2.993 240 I HA 0.289 4.459 4.170 -0.001 0.000 0.286 240 I C -1.480 174.456 176.117 -0.302 0.000 1.215 240 I CA -1.001 60.208 61.300 -0.152 0.000 1.393 240 I CB 0.585 38.427 38.000 -0.264 0.000 1.371 240 I HN 0.221 nan 8.210 nan 0.000 0.602 241 P HA 0.100 nan 4.420 nan 0.000 0.227 241 P C -0.268 176.582 177.300 -0.751 0.000 1.161 241 P CA 1.017 63.365 63.100 -1.254 0.000 0.788 241 P CB 0.127 30.417 31.700 -2.350 0.000 0.822 242 F N -0.586 119.212 119.950 -0.253 0.000 2.565 242 F HA 0.387 4.914 4.527 -0.000 0.000 0.313 242 F C 1.244 176.962 175.800 -0.137 0.000 1.091 242 F CA -1.014 56.899 58.000 -0.145 0.000 0.915 242 F CB 1.632 40.582 39.000 -0.083 0.000 1.208 242 F HN -0.346 nan 8.300 nan 0.000 0.453 243 E N 0.305 120.523 120.200 0.030 0.000 2.391 243 E HA 0.095 4.445 4.350 -0.001 0.000 0.206 243 E C -0.339 176.057 176.600 -0.340 0.000 0.851 243 E CA 0.449 56.714 56.400 -0.225 0.000 1.059 243 E CB 0.456 29.881 29.700 -0.458 0.000 1.065 243 E HN 0.685 nan 8.360 nan 0.000 0.512 244 H N 0.073 119.186 119.070 0.071 0.000 2.621 244 H HA 0.199 4.754 4.556 -0.001 0.000 0.360 244 H C 0.314 175.629 175.328 -0.021 0.000 1.163 244 H CA -0.657 55.405 56.048 0.025 0.000 1.194 244 H CB 1.440 31.205 29.762 0.005 0.000 1.649 244 H HN -0.235 nan 8.280 nan 0.000 0.532 245 D N 1.378 121.837 120.400 0.099 0.000 2.149 245 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 245 D C 1.337 177.589 176.300 -0.079 0.000 0.990 245 D CA 1.343 55.335 54.000 -0.013 0.000 0.839 245 D CB 0.061 40.844 40.800 -0.029 0.000 0.948 245 D HN 0.610 nan 8.370 nan 0.000 0.460 246 E N 0.724 120.895 120.200 -0.049 0.000 2.110 246 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 246 E C 1.981 178.497 176.600 -0.140 0.000 0.988 246 E CA 0.782 57.127 56.400 -0.092 0.000 0.804 246 E CB -0.136 29.521 29.700 -0.071 0.000 0.745 246 E HN 0.433 nan 8.360 nan 0.000 0.458 247 E N 0.244 120.367 120.200 -0.128 0.000 2.072 247 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 247 E C 2.063 178.204 176.600 -0.765 0.000 0.985 247 E CA 0.811 57.044 56.400 -0.277 0.000 0.801 247 E CB -0.122 29.556 29.700 -0.037 0.000 0.750 247 E HN 0.256 nan 8.360 nan 0.000 0.452 248 I N 1.665 121.874 120.570 -0.601 0.000 2.163 248 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 248 I C 2.666 178.541 176.117 -0.404 0.000 1.085 248 I CA 1.222 62.177 61.300 -0.576 0.000 1.347 248 I CB -0.486 37.402 38.000 -0.187 0.000 1.044 248 I HN 0.218 nan 8.210 nan 0.000 0.408 249 I N -1.331 119.059 120.570 -0.301 0.000 3.111 249 I HA 0.073 4.243 4.170 -0.001 0.000 0.272 249 I C 2.241 178.255 176.117 -0.172 0.000 1.268 249 I CA 1.139 62.300 61.300 -0.232 0.000 1.467 249 I CB -0.809 37.058 38.000 -0.222 0.000 1.087 249 I HN 0.079 nan 8.210 nan 0.000 0.467 250 G N 1.527 110.205 108.800 -0.204 0.000 2.422 250 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.218 250 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.218 250 G C 1.347 176.206 174.900 -0.068 0.000 1.140 250 G CA 0.459 45.483 45.100 -0.128 0.000 0.775 250 G HN 0.756 nan 8.290 nan 0.000 0.545 251 G N -0.185 108.565 108.800 -0.083 0.000 2.369 251 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.286 251 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.286 251 G C -0.097 174.866 174.900 0.105 0.000 0.938 251 G CA 0.369 45.522 45.100 0.090 0.000 1.271 251 G HN 0.503 nan 8.290 nan 0.000 0.488 252 Q N -0.727 119.148 119.800 0.126 0.000 2.310 252 Q HA 0.482 4.821 4.340 -0.001 0.000 0.270 252 Q C -0.585 175.543 176.000 0.214 0.000 1.025 252 Q CA -0.705 55.185 55.803 0.145 0.000 0.772 252 Q CB 2.785 31.588 28.738 0.107 0.000 1.253 252 Q HN 0.232 nan 8.270 nan 0.000 0.450 253 V N 4.406 124.396 119.914 0.127 0.000 2.313 253 V HA 0.361 4.480 4.120 -0.001 0.000 0.278 253 V C -0.502 175.584 176.094 -0.014 0.000 1.017 253 V CA -0.699 61.574 62.300 -0.046 0.000 0.823 253 V CB 0.589 32.309 31.823 -0.173 0.000 1.010 253 V HN 0.623 nan 8.190 nan 0.000 0.443 254 F N 5.888 125.749 119.950 -0.148 0.000 2.408 254 F HA 0.698 5.225 4.527 -0.001 0.000 0.344 254 F C -0.671 175.050 175.800 -0.131 0.000 1.112 254 F CA -0.791 57.183 58.000 -0.042 0.000 1.096 254 F CB 0.858 39.864 39.000 0.009 0.000 1.129 254 F HN 0.356 nan 8.300 nan 0.000 0.486 255 F N 6.315 125.847 119.950 -0.697 0.000 2.405 255 F HA 0.367 4.894 4.527 -0.001 0.000 0.355 255 F C 1.263 176.468 175.800 -0.990 0.000 1.121 255 F CA -0.444 57.187 58.000 -0.616 0.000 1.112 255 F CB 1.348 40.093 39.000 -0.426 0.000 1.126 255 F HN 0.555 nan 8.300 nan 0.000 0.481 256 R N 0.622 120.916 120.500 -0.344 0.000 2.280 256 R HA 0.204 4.544 4.340 -0.001 0.000 0.195 256 R C -0.091 176.171 176.300 -0.063 0.000 0.935 256 R CA 0.263 56.320 56.100 -0.071 0.000 1.033 256 R CB 0.199 30.611 30.300 0.188 0.000 0.964 256 R HN 0.440 nan 8.270 nan 0.000 0.489 257 Q N 1.513 121.249 119.800 -0.107 0.000 2.399 257 Q HA 0.259 4.598 4.340 -0.001 0.000 0.276 257 Q C -1.080 174.848 176.000 -0.119 0.000 1.098 257 Q CA -1.210 54.535 55.803 -0.097 0.000 0.827 257 Q CB 2.256 30.925 28.738 -0.115 0.000 1.386 257 Q HN -0.035 nan 8.270 nan 0.000 0.443 258 R N 0.561 120.996 120.500 -0.109 0.000 2.404 258 R HA 0.279 4.619 4.340 -0.001 0.000 0.315 258 R C -1.301 174.898 176.300 -0.167 0.000 1.032 258 R CA 0.325 56.347 56.100 -0.130 0.000 0.992 258 R CB -0.250 29.996 30.300 -0.091 0.000 0.959 258 R HN 0.289 nan 8.270 nan 0.000 0.428 259 V N 4.784 124.541 119.914 -0.262 0.000 2.709 259 V HA 0.364 4.483 4.120 -0.001 0.000 0.308 259 V C -0.278 175.612 176.094 -0.339 0.000 1.062 259 V CA -0.656 61.444 62.300 -0.333 0.000 0.901 259 V CB 2.023 33.525 31.823 -0.535 0.000 1.003 259 V HN 1.010 nan 8.190 nan 0.000 0.425 260 S N 2.729 118.290 115.700 -0.232 0.000 2.573 260 S HA 0.091 4.560 4.470 -0.001 0.000 0.277 260 S C 1.262 175.729 174.600 -0.222 0.000 1.346 260 S CA 0.204 58.312 58.200 -0.152 0.000 1.034 260 S CB 1.021 64.219 63.200 -0.004 0.000 0.879 260 S HN 0.705 nan 8.310 nan 0.000 0.528 261 S N 1.819 117.433 115.700 -0.144 0.000 2.383 261 S HA -0.128 4.342 4.470 -0.001 0.000 0.229 261 S C 1.696 176.256 174.600 -0.066 0.000 1.030 261 S CA 1.711 59.834 58.200 -0.129 0.000 1.002 261 S CB -0.544 62.609 63.200 -0.077 0.000 0.829 261 S HN 0.843 nan 8.310 nan 0.000 0.467 262 E N 0.329 120.533 120.200 0.007 0.000 2.072 262 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 262 E C 2.239 178.870 176.600 0.052 0.000 0.985 262 E CA 0.820 57.318 56.400 0.164 0.000 0.801 262 E CB -0.580 29.306 29.700 0.310 0.000 0.750 262 E HN 0.531 nan 8.360 nan 0.000 0.452 263 C N 0.746 119.826 119.300 -0.367 0.000 2.453 263 C HA -0.131 4.328 4.460 -0.001 0.000 0.277 263 C C 2.432 177.087 174.990 -0.559 0.000 1.262 263 C CA 0.896 59.338 59.018 -0.960 0.000 1.718 263 C CB -0.840 26.081 27.740 -1.366 0.000 2.031 263 C HN 0.430 nan 8.230 nan 0.000 0.480 264 Q N -0.737 118.777 119.800 -0.477 0.000 2.152 264 Q HA -0.266 4.074 4.340 -0.001 0.000 0.206 264 Q C 2.213 178.173 176.000 -0.067 0.000 0.985 264 Q CA 2.034 57.596 55.803 -0.402 0.000 0.863 264 Q CB -0.620 27.702 28.738 -0.693 0.000 0.904 264 Q HN 0.822 nan 8.270 nan 0.000 0.422 265 H N 0.677 119.684 119.070 -0.106 0.000 2.353 265 H HA -0.129 4.427 4.556 -0.001 0.000 0.300 265 H C 2.109 177.472 175.328 0.058 0.000 1.090 265 H CA 1.292 57.359 56.048 0.032 0.000 1.327 265 H CB 0.075 29.911 29.762 0.123 0.000 1.383 265 H HN 0.201 nan 8.280 nan 0.000 0.508 266 L N 1.169 122.337 121.223 -0.092 0.000 2.046 266 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 266 L C 2.561 179.335 176.870 -0.160 0.000 1.077 266 L CA 1.279 55.961 54.840 -0.263 0.000 0.747 266 L CB -0.856 40.881 42.059 -0.537 0.000 0.896 266 L HN 0.284 nan 8.230 nan 0.000 0.432 267 I N -0.893 119.565 120.570 -0.188 0.000 2.179 267 I HA -0.306 3.864 4.170 -0.001 0.000 0.242 267 I C 2.619 178.685 176.117 -0.086 0.000 1.088 267 I CA 1.207 62.420 61.300 -0.146 0.000 1.357 267 I CB -0.312 37.667 38.000 -0.036 0.000 1.051 267 I HN 0.237 nan 8.210 nan 0.000 0.409 268 R N -0.514 119.977 120.500 -0.015 0.000 2.096 268 R HA -0.224 4.116 4.340 -0.001 0.000 0.235 268 R C 2.119 178.449 176.300 0.051 0.000 1.127 268 R CA 1.496 57.601 56.100 0.008 0.000 0.968 268 R CB -0.453 29.867 30.300 0.034 0.000 0.861 268 R HN 0.450 nan 8.270 nan 0.000 0.440 269 W N 1.139 122.310 121.300 -0.215 0.000 2.355 269 W HA -0.175 4.485 4.660 -0.001 0.000 0.309 269 W C 2.020 178.490 176.519 -0.082 0.000 1.206 269 W CA 0.233 57.480 57.345 -0.163 0.000 1.284 269 W CB -0.882 28.447 29.460 -0.219 0.000 1.145 269 W HN 0.014 nan 8.180 nan 0.000 0.502 270 C N 0.104 119.388 119.300 -0.026 0.000 2.422 270 C HA -0.119 4.341 4.460 -0.001 0.000 0.279 270 C C 2.264 177.190 174.990 -0.106 0.000 1.305 270 C CA 0.638 59.577 59.018 -0.133 0.000 1.757 270 C CB -1.522 26.124 27.740 -0.158 0.000 1.962 270 C HN 0.099 nan 8.230 nan 0.000 0.499 271 L N 0.935 122.053 121.223 -0.174 0.000 2.851 271 L HA 0.293 4.632 4.340 -0.001 0.000 0.237 271 L C 1.004 177.952 176.870 0.130 0.000 1.257 271 L CA -0.448 54.177 54.840 -0.357 0.000 1.061 271 L CB -0.716 40.970 42.059 -0.622 0.000 1.372 271 L HN 0.154 nan 8.230 nan 0.000 0.493 272 A N 0.050 123.015 122.820 0.242 0.000 2.462 272 A HA 0.237 4.557 4.320 -0.001 0.000 0.243 272 A C 1.283 179.088 177.584 0.368 0.000 1.076 272 A CA -0.200 52.005 52.037 0.280 0.000 0.773 272 A CB 0.522 19.685 19.000 0.272 0.000 1.010 272 A HN 0.401 nan 8.150 nan 0.000 0.493 273 L N 1.644 123.036 121.223 0.280 0.000 2.017 273 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 273 L C 1.576 178.534 176.870 0.147 0.000 1.073 273 L CA 1.048 56.015 54.840 0.211 0.000 0.745 273 L CB -0.274 41.862 42.059 0.128 0.000 0.894 273 L HN 0.657 nan 8.230 nan 0.000 0.432 274 R N 0.305 120.892 120.500 0.144 0.000 2.370 274 R HA 0.052 4.391 4.340 -0.001 0.000 0.309 274 R C -1.454 174.935 176.300 0.147 0.000 1.059 274 R CA -1.414 54.763 56.100 0.127 0.000 0.981 274 R CB 0.811 31.176 30.300 0.109 0.000 0.972 274 R HN -0.059 nan 8.270 nan 0.000 0.437 275 P HA -0.231 nan 4.420 nan 0.000 0.216 275 P C 1.196 178.565 177.300 0.116 0.000 1.157 275 P CA 1.630 64.814 63.100 0.139 0.000 0.880 275 P CB 0.156 31.939 31.700 0.138 0.000 0.791 276 S N -1.725 114.031 115.700 0.094 0.000 2.474 276 S HA -0.120 4.350 4.470 -0.001 0.000 0.235 276 S C 1.411 176.087 174.600 0.126 0.000 0.997 276 S CA 1.135 59.386 58.200 0.084 0.000 0.949 276 S CB -1.002 62.232 63.200 0.057 0.000 0.766 276 S HN 0.087 nan 8.310 nan 0.000 0.517 277 D N 1.398 121.893 120.400 0.159 0.000 2.355 277 D HA 0.134 4.774 4.640 -0.001 0.000 0.218 277 D C 0.664 177.143 176.300 0.298 0.000 1.004 277 D CA 0.204 54.344 54.000 0.234 0.000 0.880 277 D CB 0.001 40.931 40.800 0.217 0.000 0.911 277 D HN 0.509 nan 8.370 nan 0.000 0.528 278 R N 1.511 122.103 120.500 0.154 0.000 2.641 278 R HA 0.232 4.571 4.340 -0.001 0.000 0.269 278 R C -2.152 173.992 176.300 -0.260 0.000 1.074 278 R CA -1.160 54.922 56.100 -0.030 0.000 1.133 278 R CB 0.066 30.369 30.300 0.004 0.000 1.029 278 R HN 0.012 nan 8.270 nan 0.000 0.488 279 P HA 0.014 nan 4.420 nan 0.000 0.277 279 P C -0.377 176.654 177.300 -0.448 0.000 1.240 279 P CA -0.339 62.210 63.100 -0.919 0.000 0.798 279 P CB 0.854 31.596 31.700 -1.597 0.000 0.979 280 T N -1.076 113.329 114.554 -0.248 0.000 2.766 280 T HA 0.178 4.528 4.350 -0.001 0.000 0.295 280 T C 1.162 175.776 174.700 -0.142 0.000 1.024 280 T CA -0.151 61.896 62.100 -0.089 0.000 1.018 280 T CB -0.112 68.782 68.868 0.044 0.000 1.002 280 T HN 0.150 nan 8.240 nan 0.000 0.532 281 F N 0.111 120.030 119.950 -0.051 0.000 2.126 281 F HA -0.005 4.521 4.527 -0.001 0.000 0.299 281 F C 2.767 178.528 175.800 -0.064 0.000 1.096 281 F CA 1.824 59.779 58.000 -0.074 0.000 1.255 281 F CB -0.402 38.554 39.000 -0.072 0.000 0.997 281 F HN 0.812 nan 8.300 nan 0.000 0.479 282 E N 0.487 120.779 120.200 0.154 0.000 2.058 282 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 282 E C 2.005 178.668 176.600 0.105 0.000 0.997 282 E CA 1.723 58.189 56.400 0.110 0.000 0.801 282 E CB -0.112 29.654 29.700 0.109 0.000 0.746 282 E HN 0.502 nan 8.360 nan 0.000 0.450 283 E N 0.106 120.341 120.200 0.059 0.000 2.106 283 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 283 E C 2.203 178.865 176.600 0.103 0.000 0.984 283 E CA 0.934 57.385 56.400 0.085 0.000 0.806 283 E CB -0.025 29.648 29.700 -0.045 0.000 0.750 283 E HN 0.386 nan 8.360 nan 0.000 0.458 284 I N 1.137 121.689 120.570 -0.031 0.000 2.142 284 I HA -0.316 3.854 4.170 -0.001 0.000 0.240 284 I C 2.359 178.623 176.117 0.244 0.000 1.078 284 I CA 1.361 62.699 61.300 0.064 0.000 1.343 284 I CB -0.261 37.699 38.000 -0.066 0.000 1.046 284 I HN 0.107 nan 8.210 nan 0.000 0.405 285 Q N 0.279 120.179 119.800 0.165 0.000 2.364 285 Q HA -0.117 4.223 4.340 -0.001 0.000 0.207 285 Q C 1.291 177.525 176.000 0.390 0.000 0.970 285 Q CA 0.782 56.736 55.803 0.250 0.000 0.888 285 Q CB -0.056 28.660 28.738 -0.037 0.000 0.951 285 Q HN 0.484 nan 8.270 nan 0.000 0.469 286 N N -0.426 118.460 118.700 0.309 0.000 2.280 286 N HA -0.052 4.688 4.740 -0.001 0.000 0.192 286 N C 0.009 175.706 175.510 0.313 0.000 1.109 286 N CA 0.172 53.391 53.050 0.282 0.000 0.855 286 N CB 0.130 38.749 38.487 0.220 0.000 0.974 286 N HN 0.273 nan 8.380 nan 0.000 0.482 287 H N 2.120 121.379 119.070 0.315 0.000 2.972 287 H HA 0.002 4.557 4.556 -0.001 0.000 0.343 287 H C -1.410 174.091 175.328 0.288 0.000 1.054 287 H CA -0.632 55.631 56.048 0.358 0.000 1.412 287 H CB 1.448 31.482 29.762 0.454 0.000 1.385 287 H HN -0.050 nan 8.280 nan 0.000 0.600 288 P HA -0.158 nan 4.420 nan 0.000 0.218 288 P C 1.356 178.820 177.300 0.272 0.000 1.148 288 P CA 1.180 64.332 63.100 0.086 0.000 0.822 288 P CB -0.206 31.462 31.700 -0.054 0.000 0.784 289 W N -0.502 121.048 121.300 0.416 0.000 2.465 289 W HA -0.027 4.632 4.660 -0.000 0.000 0.268 289 W C 1.617 178.267 176.519 0.219 0.000 1.242 289 W CA 1.223 58.741 57.345 0.287 0.000 1.248 289 W CB -0.454 29.171 29.460 0.275 0.000 1.118 289 W HN -0.174 nan 8.180 nan 0.000 0.587 290 M N 0.838 120.596 119.600 0.264 0.000 2.495 290 M HA 0.050 4.529 4.480 -0.001 0.000 0.237 290 M C 0.318 176.591 176.300 -0.045 0.000 1.131 290 M CA 0.569 55.948 55.300 0.131 0.000 1.032 290 M CB -0.632 32.258 32.600 0.484 0.000 1.513 290 M HN -0.204 nan 8.290 nan 0.000 0.488 291 Q N 1.155 120.912 119.800 -0.071 0.000 2.394 291 Q HA 0.073 4.413 4.340 -0.001 0.000 0.248 291 Q C 0.024 175.886 176.000 -0.229 0.000 0.992 291 Q CA 0.388 56.114 55.803 -0.128 0.000 0.888 291 Q CB 0.283 28.986 28.738 -0.057 0.000 1.257 291 Q HN 0.287 nan 8.270 nan 0.000 0.462 292 D N -0.352 119.907 120.400 -0.236 0.000 2.746 292 D HA -0.163 4.477 4.640 -0.001 0.000 0.241 292 D C -0.418 175.706 176.300 -0.294 0.000 1.140 292 D CA 0.345 54.204 54.000 -0.234 0.000 0.707 292 D CB -1.096 39.602 40.800 -0.169 0.000 1.034 292 D HN 0.272 nan 8.370 nan 0.000 0.423 293 V N 0.668 120.329 119.914 -0.421 0.000 2.775 293 V HA 0.203 4.323 4.120 -0.001 0.000 0.299 293 V C 0.869 176.785 176.094 -0.297 0.000 1.062 293 V CA -0.429 61.608 62.300 -0.438 0.000 1.063 293 V CB 1.230 32.587 31.823 -0.777 0.000 0.994 293 V HN 0.212 nan 8.190 nan 0.000 0.483 294 L N 6.064 127.168 121.223 -0.199 0.000 2.436 294 L HA 0.318 4.658 4.340 -0.001 0.000 0.265 294 L C 0.161 176.971 176.870 -0.100 0.000 1.168 294 L CA -0.251 54.517 54.840 -0.121 0.000 0.815 294 L CB 0.749 42.772 42.059 -0.060 0.000 1.109 294 L HN 0.521 nan 8.230 nan 0.000 0.462 295 L N 3.135 124.315 121.223 -0.071 0.000 2.464 295 L HA 0.082 4.421 4.340 -0.001 0.000 0.264 295 L C -1.404 175.464 176.870 -0.003 0.000 1.199 295 L CA -1.366 53.451 54.840 -0.037 0.000 0.818 295 L CB 0.020 42.059 42.059 -0.034 0.000 1.102 295 L HN 0.426 nan 8.230 nan 0.000 0.473 296 P HA -0.194 nan 4.420 nan 0.000 0.215 296 P C 1.304 178.617 177.300 0.021 0.000 1.157 296 P CA 0.895 64.018 63.100 0.039 0.000 0.868 296 P CB 0.126 31.845 31.700 0.033 0.000 0.788 297 Q N 0.070 119.875 119.800 0.008 0.000 2.096 297 Q HA -0.248 4.092 4.340 -0.001 0.000 0.208 297 Q C 2.102 178.085 176.000 -0.027 0.000 0.993 297 Q CA 1.873 57.678 55.803 0.003 0.000 0.862 297 Q CB -0.771 27.971 28.738 0.006 0.000 0.915 297 Q HN 0.421 nan 8.270 nan 0.000 0.416 298 E N -1.007 119.177 120.200 -0.027 0.000 2.077 298 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 298 E C 1.989 178.564 176.600 -0.041 0.000 0.989 298 E CA 1.578 57.953 56.400 -0.041 0.000 0.800 298 E CB 0.032 29.709 29.700 -0.039 0.000 0.746 298 E HN 0.342 nan 8.360 nan 0.000 0.452 299 T N 0.638 115.193 114.554 0.002 0.000 2.708 299 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 299 T C 1.975 176.684 174.700 0.015 0.000 1.037 299 T CA 1.191 63.330 62.100 0.065 0.000 1.146 299 T CB -0.246 68.675 68.868 0.088 0.000 0.865 299 T HN 0.250 nan 8.240 nan 0.000 0.435 300 A N 1.562 124.338 122.820 -0.073 0.000 1.877 300 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 300 A C 2.219 179.421 177.584 -0.636 0.000 1.186 300 A CA 1.683 53.559 52.037 -0.269 0.000 0.620 300 A CB -0.570 18.298 19.000 -0.220 0.000 0.822 300 A HN 0.554 nan 8.150 nan 0.000 0.443 301 E N -0.589 119.327 120.200 -0.475 0.000 2.072 301 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 301 E C 1.869 178.341 176.600 -0.213 0.000 0.985 301 E CA 1.301 57.492 56.400 -0.349 0.000 0.801 301 E CB -0.207 29.422 29.700 -0.118 0.000 0.750 301 E HN 0.707 nan 8.360 nan 0.000 0.452 302 I N -0.130 120.315 120.570 -0.209 0.000 2.480 302 I HA -0.164 4.006 4.170 -0.001 0.000 0.251 302 I C 1.915 177.800 176.117 -0.386 0.000 1.124 302 I CA 0.868 61.978 61.300 -0.316 0.000 1.444 302 I CB 0.058 37.794 38.000 -0.440 0.000 1.098 302 I HN 0.160 nan 8.210 nan 0.000 0.428 303 H N -0.928 118.101 119.070 -0.069 0.000 3.046 303 H HA 0.335 4.891 4.556 -0.000 0.000 0.262 303 H C 1.737 177.100 175.328 0.057 0.000 1.044 303 H CA 0.433 56.472 56.048 -0.013 0.000 1.209 303 H CB 1.324 31.064 29.762 -0.036 0.000 1.507 303 H HN 0.250 nan 8.280 nan 0.000 0.507 304 L N -0.661 120.627 121.223 0.108 0.000 2.624 304 L HA 0.158 4.498 4.340 -0.001 0.000 0.222 304 L C 0.711 177.705 176.870 0.206 0.000 1.046 304 L CA 0.095 55.045 54.840 0.183 0.000 0.872 304 L CB 0.109 42.271 42.059 0.172 0.000 1.190 304 L HN 0.157 nan 8.230 nan 0.000 0.487 305 H N 0.000 119.124 119.070 0.091 0.000 2.539 305 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 305 H CA 0.000 56.083 56.048 0.059 0.000 1.023 305 H CB 0.000 29.784 29.762 0.037 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496