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 1dhy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIERLGYLGF AVKDVPAWDH FLTKSVGLMA AGSAGDAALY RADQRAWRIA DATA SEQUENCE VQPGELDDLA YAGLEVDDAA ALERMADKLR QAGVAFTRGD EALMQQRKVM DATA SEQUENCE GLLCLQDPFG LPLEIYYGPA EIFHEPFLPS APVSGFVTGD QGIGHFVRCV DATA SEQUENCE PDTAKAMAFY TEVLGFVLSD IIDIXXXXXX XVPAHFLHCN GRHHTIALAA DATA SEQUENCE FPIPKRIHHF MLQANTIDDV GYAFDRLDAA GRITSLLGRH TNDQTLSFYA DATA SEQUENCE DTPSPMIEVE FGWGPRTVXX XWTVARHSRT AMWGHKSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.484 174.600 -0.193 0.000 1.055 1 S CA 0.000 58.100 58.200 -0.166 0.000 1.107 1 S CB 0.000 63.113 63.200 -0.145 0.000 0.593 2 I N 3.700 124.126 120.570 -0.241 0.000 2.533 2 I HA 0.199 4.368 4.170 -0.000 0.000 0.284 2 I C 1.410 177.353 176.117 -0.289 0.000 1.109 2 I CA 0.470 61.618 61.300 -0.254 0.000 1.412 2 I CB 0.677 38.520 38.000 -0.262 0.000 1.396 2 I HN 0.242 nan 8.210 nan 0.000 0.543 3 E N 6.597 126.661 120.200 -0.227 0.000 2.102 3 E HA 0.031 4.380 4.350 -0.000 0.000 0.190 3 E C 0.415 176.908 176.600 -0.178 0.000 0.971 3 E CA 0.653 56.937 56.400 -0.193 0.000 0.821 3 E CB 0.440 30.046 29.700 -0.156 0.000 0.777 3 E HN 0.651 nan 8.360 nan 0.000 0.460 4 R N -0.870 119.534 120.500 -0.160 0.000 2.774 4 R HA 0.291 4.631 4.340 -0.000 0.000 0.279 4 R C -1.332 174.946 176.300 -0.037 0.000 1.022 4 R CA -0.822 55.224 56.100 -0.089 0.000 0.855 4 R CB 0.265 30.526 30.300 -0.065 0.000 1.279 4 R HN -0.025 nan 8.270 nan 0.000 0.485 5 L N 1.538 122.783 121.223 0.036 0.000 2.313 5 L HA 0.478 4.818 4.340 -0.000 0.000 0.282 5 L C 0.730 177.617 176.870 0.027 0.000 1.092 5 L CA 0.760 55.647 54.840 0.079 0.000 0.831 5 L CB 1.312 43.469 42.059 0.164 0.000 1.159 5 L HN 0.925 nan 8.230 nan 0.000 0.442 6 G N 4.498 113.292 108.800 -0.011 0.000 2.743 6 G HA2 0.124 4.084 3.960 -0.000 0.000 0.206 6 G HA3 0.124 4.084 3.960 -0.000 0.000 0.206 6 G C -0.503 174.371 174.900 -0.043 0.000 1.115 6 G CA 0.682 45.786 45.100 0.007 0.000 0.782 6 G HN 0.648 nan 8.290 nan 0.000 0.524 7 Y N -1.683 118.585 120.300 -0.054 0.000 2.656 7 Y HA 0.767 5.317 4.550 -0.000 0.000 0.334 7 Y C -1.672 174.189 175.900 -0.065 0.000 1.179 7 Y CA -2.611 55.377 58.100 -0.187 0.000 1.050 7 Y CB 0.772 38.900 38.460 -0.554 0.000 1.308 7 Y HN -0.079 nan 8.280 nan 0.000 0.456 8 L N 1.604 122.955 121.223 0.213 0.000 2.409 8 L HA 0.918 5.258 4.340 -0.000 0.000 0.262 8 L C -0.217 176.466 176.870 -0.312 0.000 0.992 8 L CA -1.130 53.622 54.840 -0.146 0.000 0.817 8 L CB 2.760 44.611 42.059 -0.347 0.000 1.350 8 L HN 1.082 nan 8.230 nan 0.000 0.411 9 G N 1.203 109.413 108.800 -0.985 0.000 2.590 9 G HA2 0.732 4.692 3.960 -0.000 0.000 0.310 9 G HA3 0.732 4.692 3.960 -0.000 0.000 0.310 9 G C -1.605 172.650 174.900 -1.076 0.000 1.347 9 G CA -0.239 44.153 45.100 -1.178 0.000 0.963 9 G HN 0.215 nan 8.290 nan 0.000 0.494 10 F N 0.887 120.510 119.950 -0.545 0.000 2.522 10 F HA 0.688 5.215 4.527 -0.000 0.000 0.324 10 F C 0.519 176.071 175.800 -0.413 0.000 1.077 10 F CA -0.863 56.816 58.000 -0.534 0.000 0.944 10 F CB 2.794 41.305 39.000 -0.816 0.000 1.175 10 F HN 0.589 nan 8.300 nan 0.000 0.468 11 A N 2.882 125.615 122.820 -0.146 0.000 2.277 11 A HA 0.731 5.051 4.320 -0.000 0.000 0.318 11 A C -0.894 176.615 177.584 -0.126 0.000 1.339 11 A CA -0.570 51.403 52.037 -0.107 0.000 0.875 11 A CB 0.240 19.206 19.000 -0.056 0.000 1.158 11 A HN 0.767 nan 8.150 nan 0.000 0.514 12 V N 0.656 120.466 119.914 -0.175 0.000 3.046 12 V HA 0.562 4.682 4.120 -0.000 0.000 0.316 12 V C 0.718 176.794 176.094 -0.030 0.000 1.104 12 V CA -0.780 61.428 62.300 -0.154 0.000 1.006 12 V CB 1.795 33.341 31.823 -0.463 0.000 1.058 12 V HN 0.760 nan 8.190 nan 0.000 0.440 13 K N 0.699 121.123 120.400 0.041 0.000 2.067 13 K HA 0.143 4.463 4.320 -0.000 0.000 0.203 13 K C 0.976 177.628 176.600 0.086 0.000 1.048 13 K CA 1.406 57.726 56.287 0.056 0.000 0.954 13 K CB -0.129 32.406 32.500 0.058 0.000 0.737 13 K HN 0.997 nan 8.250 nan 0.000 0.444 14 D N 0.891 121.382 120.400 0.153 0.000 2.499 14 D HA 0.425 5.065 4.640 -0.000 0.000 0.225 14 D C 0.936 177.391 176.300 0.258 0.000 1.124 14 D CA 0.208 54.310 54.000 0.169 0.000 0.938 14 D CB 0.030 40.911 40.800 0.136 0.000 1.014 14 D HN 0.104 nan 8.370 nan 0.000 0.517 15 V N 0.914 120.934 119.914 0.177 0.000 2.515 15 V HA 0.124 4.244 4.120 -0.000 0.000 0.250 15 V C 0.988 177.223 176.094 0.234 0.000 1.058 15 V CA 2.424 64.844 62.300 0.199 0.000 1.064 15 V CB -1.125 30.769 31.823 0.120 0.000 0.675 15 V HN 0.565 nan 8.190 nan 0.000 0.461 16 P HA -0.020 nan 4.420 nan 0.000 0.216 16 P C 1.987 179.390 177.300 0.172 0.000 1.153 16 P CA 2.743 65.933 63.100 0.149 0.000 0.848 16 P CB -0.122 31.632 31.700 0.089 0.000 0.787 17 A N -1.998 120.911 122.820 0.149 0.000 1.898 17 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 17 A C 2.134 179.794 177.584 0.127 0.000 1.181 17 A CA 1.792 53.888 52.037 0.099 0.000 0.620 17 A CB -1.710 17.297 19.000 0.012 0.000 0.819 17 A HN 0.533 nan 8.150 nan 0.000 0.442 18 W N 0.185 121.528 121.300 0.073 0.000 2.363 18 W HA -0.115 4.545 4.660 -0.000 0.000 0.296 18 W C 2.024 178.597 176.519 0.091 0.000 1.212 18 W CA 1.671 59.061 57.345 0.076 0.000 1.260 18 W CB -0.346 29.119 29.460 0.007 0.000 1.131 18 W HN 0.607 nan 8.180 nan 0.000 0.530 19 D N -1.599 119.004 120.400 0.339 0.000 2.084 19 D HA -0.307 4.333 4.640 -0.000 0.000 0.194 19 D C 1.977 178.397 176.300 0.200 0.000 0.990 19 D CA 2.027 56.205 54.000 0.297 0.000 0.826 19 D CB -0.340 40.667 40.800 0.345 0.000 0.971 19 D HN 0.208 nan 8.370 nan 0.000 0.453 20 H N -1.336 117.811 119.070 0.127 0.000 2.352 20 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 20 H C 1.793 177.161 175.328 0.066 0.000 1.097 20 H CA 1.975 58.074 56.048 0.085 0.000 1.311 20 H CB -0.556 29.247 29.762 0.068 0.000 1.377 20 H HN 0.305 nan 8.280 nan 0.000 0.504 21 F N -0.123 119.770 119.950 -0.094 0.000 2.146 21 F HA -0.104 4.422 4.527 -0.000 0.000 0.298 21 F C 1.749 177.415 175.800 -0.222 0.000 1.096 21 F CA 0.873 58.744 58.000 -0.215 0.000 1.275 21 F CB -0.379 38.424 39.000 -0.328 0.000 1.008 21 F HN 0.214 nan 8.300 nan 0.000 0.480 22 L N 0.472 121.538 121.223 -0.261 0.000 2.156 22 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 22 L C 2.631 179.354 176.870 -0.245 0.000 1.095 22 L CA 2.130 56.738 54.840 -0.387 0.000 0.770 22 L CB -1.447 40.309 42.059 -0.504 0.000 0.914 22 L HN 0.461 nan 8.230 nan 0.000 0.439 23 T N -4.416 110.047 114.554 -0.151 0.000 2.818 23 T HA -0.039 4.311 4.350 -0.000 0.000 0.246 23 T C 1.906 176.533 174.700 -0.121 0.000 1.036 23 T CA 0.191 62.267 62.100 -0.041 0.000 1.160 23 T CB -0.121 68.781 68.868 0.056 0.000 0.869 23 T HN -0.052 nan 8.240 nan 0.000 0.419 24 K N 1.562 121.811 120.400 -0.252 0.000 2.097 24 K HA 0.180 4.500 4.320 -0.000 0.000 0.205 24 K C 2.662 179.106 176.600 -0.261 0.000 1.050 24 K CA 1.119 57.235 56.287 -0.285 0.000 0.938 24 K CB -0.593 31.623 32.500 -0.473 0.000 0.718 24 K HN 0.396 nan 8.250 nan 0.000 0.442 25 S N 0.399 115.900 115.700 -0.331 0.000 2.371 25 S HA -0.010 4.460 4.470 -0.000 0.000 0.219 25 S C 2.191 176.619 174.600 -0.286 0.000 1.040 25 S CA 0.575 58.605 58.200 -0.284 0.000 0.958 25 S CB -0.044 62.994 63.200 -0.269 0.000 0.860 25 S HN -0.044 nan 8.310 nan 0.000 0.487 26 V N 0.656 120.358 119.914 -0.354 0.000 2.407 26 V HA 0.173 4.293 4.120 -0.000 0.000 0.245 26 V C 1.831 178.022 176.094 0.162 0.000 1.041 26 V CA 1.413 63.636 62.300 -0.128 0.000 1.040 26 V CB -0.819 30.873 31.823 -0.217 0.000 0.671 26 V HN 0.697 nan 8.190 nan 0.000 0.455 27 G N -0.776 108.080 108.800 0.094 0.000 2.154 27 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.186 27 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.186 27 G C -0.188 174.926 174.900 0.355 0.000 1.000 27 G CA -0.170 45.056 45.100 0.210 0.000 0.664 27 G HN 0.232 nan 8.290 nan 0.000 0.513 28 L N 0.472 121.877 121.223 0.302 0.000 2.476 28 L HA 0.659 4.998 4.340 -0.000 0.000 0.255 28 L C 1.067 178.164 176.870 0.378 0.000 1.218 28 L CA -0.162 54.916 54.840 0.398 0.000 0.819 28 L CB 0.752 42.957 42.059 0.243 0.000 1.119 28 L HN 0.401 nan 8.230 nan 0.000 0.485 29 M N 1.402 121.299 119.600 0.494 0.000 2.205 29 M HA 0.565 5.045 4.480 -0.000 0.000 0.344 29 M C -0.343 176.142 176.300 0.307 0.000 1.085 29 M CA -0.694 54.795 55.300 0.315 0.000 1.001 29 M CB 1.241 34.017 32.600 0.294 0.000 1.626 29 M HN 0.652 nan 8.290 nan 0.000 0.442 30 A N 4.027 126.971 122.820 0.207 0.000 2.488 30 A HA 0.557 4.877 4.320 -0.000 0.000 0.249 30 A C 0.380 177.950 177.584 -0.022 0.000 1.083 30 A CA 0.148 52.212 52.037 0.045 0.000 0.768 30 A CB -0.009 19.019 19.000 0.046 0.000 1.017 30 A HN 1.048 nan 8.150 nan 0.000 0.496 31 A N 2.453 125.197 122.820 -0.127 0.000 2.676 31 A HA 0.592 4.912 4.320 -0.000 0.000 0.297 31 A C 1.176 178.696 177.584 -0.106 0.000 1.132 31 A CA 0.840 52.840 52.037 -0.062 0.000 0.972 31 A CB -0.900 18.106 19.000 0.010 0.000 1.197 31 A HN 2.811 nan 8.150 nan 0.000 0.524 32 G N 0.154 108.873 108.800 -0.136 0.000 2.498 32 G HA2 0.134 4.094 3.960 -0.000 0.000 0.251 32 G HA3 0.134 4.094 3.960 -0.000 0.000 0.251 32 G C 0.100 174.896 174.900 -0.173 0.000 1.170 32 G CA 0.264 45.291 45.100 -0.122 0.000 0.944 32 G HN 2.202 nan 8.290 nan 0.000 0.567 33 S N -1.417 114.190 115.700 -0.155 0.000 2.552 33 S HA 0.880 5.350 4.470 -0.000 0.000 0.272 33 S C -0.628 173.859 174.600 -0.187 0.000 1.150 33 S CA 0.438 58.528 58.200 -0.182 0.000 0.849 33 S CB 1.571 64.691 63.200 -0.133 0.000 1.113 33 S HN 2.549 nan 8.310 nan 0.000 0.458 34 A N 1.092 123.769 122.820 -0.238 0.000 2.410 34 A HA 0.904 5.224 4.320 -0.000 0.000 0.289 34 A C 0.925 178.384 177.584 -0.207 0.000 1.200 34 A CA 0.098 51.990 52.037 -0.242 0.000 0.751 34 A CB 0.032 18.813 19.000 -0.365 0.000 1.161 34 A HN 2.707 nan 8.150 nan 0.000 0.459 35 G N 2.305 111.017 108.800 -0.147 0.000 2.514 35 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.265 35 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.265 35 G C 0.443 175.283 174.900 -0.098 0.000 1.150 35 G CA 0.775 45.804 45.100 -0.118 0.000 0.959 35 G HN 0.612 nan 8.290 nan 0.000 0.556 36 D N 1.857 122.205 120.400 -0.088 0.000 2.349 36 D HA 0.500 5.140 4.640 -0.000 0.000 0.215 36 D C 1.342 177.602 176.300 -0.068 0.000 1.016 36 D CA 1.210 55.172 54.000 -0.064 0.000 0.870 36 D CB 0.050 40.821 40.800 -0.047 0.000 0.917 36 D HN 0.836 nan 8.370 nan 0.000 0.524 37 A N 0.297 123.055 122.820 -0.104 0.000 2.310 37 A HA 0.714 5.033 4.320 -0.000 0.000 0.299 37 A C 0.015 177.512 177.584 -0.147 0.000 1.147 37 A CA -0.466 51.502 52.037 -0.115 0.000 0.818 37 A CB 0.819 19.725 19.000 -0.156 0.000 1.096 37 A HN 0.118 nan 8.150 nan 0.000 0.495 38 A N 2.295 125.052 122.820 -0.105 0.000 2.301 38 A HA 0.659 4.979 4.320 -0.000 0.000 0.312 38 A C -0.284 177.111 177.584 -0.315 0.000 1.182 38 A CA -0.400 51.529 52.037 -0.181 0.000 0.826 38 A CB 0.165 19.126 19.000 -0.065 0.000 1.134 38 A HN 0.810 nan 8.150 nan 0.000 0.501 39 L N 1.536 122.481 121.223 -0.464 0.000 2.331 39 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 39 L C -1.206 175.304 176.870 -0.600 0.000 1.022 39 L CA -0.638 53.967 54.840 -0.391 0.000 0.812 39 L CB 1.312 43.199 42.059 -0.286 0.000 1.257 39 L HN 0.712 nan 8.230 nan 0.000 0.435 40 Y N 0.508 120.933 120.300 0.208 0.000 2.457 40 Y HA 0.534 5.083 4.550 -0.000 0.000 0.343 40 Y C -0.299 175.729 175.900 0.213 0.000 0.994 40 Y CA -0.841 57.379 58.100 0.201 0.000 1.031 40 Y CB 1.890 40.463 38.460 0.187 0.000 1.246 40 Y HN 0.417 nan 8.280 nan 0.000 0.449 41 R N 0.917 121.613 120.500 0.326 0.000 2.598 41 R HA 0.800 5.140 4.340 -0.000 0.000 0.279 41 R C 0.027 176.397 176.300 0.117 0.000 0.984 41 R CA -0.472 55.753 56.100 0.208 0.000 0.999 41 R CB 1.551 31.994 30.300 0.237 0.000 1.114 41 R HN 0.852 nan 8.270 nan 0.000 0.493 42 A N 0.829 123.511 122.820 -0.231 0.000 2.498 42 A HA 0.148 4.467 4.320 -0.000 0.000 0.238 42 A C -0.269 176.771 177.584 -0.906 0.000 1.225 42 A CA 0.311 52.022 52.037 -0.544 0.000 0.978 42 A CB 0.173 18.895 19.000 -0.462 0.000 1.142 42 A HN 0.829 nan 8.150 nan 0.000 0.552 43 D N -2.751 117.233 120.400 -0.694 0.000 4.243 43 D HA 0.002 4.642 4.640 -0.000 0.000 0.333 43 D C 0.959 177.108 176.300 -0.252 0.000 1.611 43 D CA 0.350 54.060 54.000 -0.484 0.000 0.979 43 D CB -0.576 40.072 40.800 -0.253 0.000 1.457 43 D HN -0.128 nan 8.370 nan 0.000 0.646 44 Q N -0.112 119.539 119.800 -0.248 0.000 2.378 44 Q HA 0.041 4.381 4.340 -0.000 0.000 0.205 44 Q C 0.157 175.971 176.000 -0.310 0.000 0.954 44 Q CA 0.513 56.079 55.803 -0.394 0.000 0.901 44 Q CB -0.033 28.192 28.738 -0.854 0.000 0.981 44 Q HN 0.234 nan 8.270 nan 0.000 0.483 45 R N 0.800 121.182 120.500 -0.197 0.000 2.734 45 R HA 0.191 4.531 4.340 -0.000 0.000 0.266 45 R C 1.257 177.522 176.300 -0.059 0.000 1.044 45 R CA 0.717 56.743 56.100 -0.123 0.000 1.128 45 R CB 0.120 30.339 30.300 -0.135 0.000 1.010 45 R HN 0.328 nan 8.270 nan 0.000 0.461 46 A N 2.173 124.999 122.820 0.010 0.000 2.076 46 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 46 A C 0.410 178.125 177.584 0.218 0.000 1.160 46 A CA 1.615 53.711 52.037 0.099 0.000 0.653 46 A CB -0.322 18.764 19.000 0.143 0.000 0.801 46 A HN 0.776 nan 8.150 nan 0.000 0.455 47 W N -3.472 117.805 121.300 -0.038 0.000 3.064 47 W HA 0.635 5.295 4.660 -0.000 0.000 0.328 47 W C -0.397 176.124 176.519 0.004 0.000 1.210 47 W CA -0.633 56.697 57.345 -0.025 0.000 1.178 47 W CB 0.457 29.878 29.460 -0.064 0.000 1.416 47 W HN -0.270 nan 8.180 nan 0.000 0.568 48 R N 1.475 121.853 120.500 -0.204 0.000 2.650 48 R HA 0.403 4.743 4.340 -0.000 0.000 0.212 48 R C -0.390 175.907 176.300 -0.005 0.000 0.904 48 R CA 0.277 56.192 56.100 -0.309 0.000 1.021 48 R CB 0.689 30.915 30.300 -0.122 0.000 1.519 48 R HN 0.499 nan 8.270 nan 0.000 0.639 49 I N 1.165 121.986 120.570 0.419 0.000 2.478 49 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 49 I C -0.795 175.695 176.117 0.623 0.000 1.042 49 I CA -0.958 60.630 61.300 0.479 0.000 1.067 49 I CB 2.198 40.407 38.000 0.349 0.000 1.233 49 I HN -0.081 nan 8.210 nan 0.000 0.431 50 A N 6.344 129.421 122.820 0.428 0.000 2.317 50 A HA 0.841 5.160 4.320 -0.000 0.000 0.327 50 A C -0.865 176.801 177.584 0.138 0.000 1.178 50 A CA -0.504 51.619 52.037 0.144 0.000 0.817 50 A CB 1.470 20.417 19.000 -0.088 0.000 1.189 50 A HN 0.433 nan 8.150 nan 0.000 0.489 51 V N 3.568 123.571 119.914 0.148 0.000 2.483 51 V HA 0.518 4.638 4.120 -0.000 0.000 0.297 51 V C -0.302 175.800 176.094 0.012 0.000 1.027 51 V CA -0.372 61.966 62.300 0.064 0.000 0.855 51 V CB 1.314 33.234 31.823 0.162 0.000 0.995 51 V HN 1.086 nan 8.190 nan 0.000 0.424 52 Q N 5.824 125.596 119.800 -0.046 0.000 2.451 52 Q HA 0.685 5.025 4.340 -0.000 0.000 0.281 52 Q C -2.983 172.989 176.000 -0.047 0.000 1.099 52 Q CA -2.318 53.465 55.803 -0.032 0.000 0.806 52 Q CB 2.932 31.659 28.738 -0.018 0.000 1.419 52 Q HN 0.411 nan 8.270 nan 0.000 0.427 53 P HA 0.318 nan 4.420 nan 0.000 0.271 53 P C -0.397 176.891 177.300 -0.020 0.000 1.218 53 P CA 0.301 63.391 63.100 -0.017 0.000 0.780 53 P CB 0.948 32.647 31.700 -0.003 0.000 0.901 54 G N 1.512 110.302 108.800 -0.016 0.000 2.442 54 G HA2 0.195 4.154 3.960 -0.000 0.000 0.296 54 G HA3 0.195 4.154 3.960 -0.000 0.000 0.296 54 G C 0.172 175.070 174.900 -0.003 0.000 1.564 54 G CA -0.612 44.481 45.100 -0.011 0.000 0.828 54 G HN 0.466 nan 8.290 nan 0.000 0.571 55 E N 0.769 120.971 120.200 0.003 0.000 2.482 55 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 55 E C 2.006 178.614 176.600 0.014 0.000 1.047 55 E CA 0.059 56.465 56.400 0.011 0.000 0.869 55 E CB 0.298 30.005 29.700 0.011 0.000 0.836 55 E HN 0.286 nan 8.360 nan 0.000 0.520 56 L N 1.861 123.088 121.223 0.007 0.000 2.056 56 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 56 L C 0.121 177.004 176.870 0.021 0.000 1.078 56 L CA 1.663 56.509 54.840 0.011 0.000 0.749 56 L CB -0.150 41.909 42.059 -0.000 0.000 0.901 56 L HN 0.063 nan 8.230 nan 0.000 0.433 57 D N 0.637 121.046 120.400 0.015 0.000 2.699 57 D HA -0.206 4.434 4.640 -0.000 0.000 0.239 57 D C -0.361 175.985 176.300 0.076 0.000 1.136 57 D CA 1.027 55.054 54.000 0.045 0.000 0.668 57 D CB -0.713 40.134 40.800 0.078 0.000 1.060 57 D HN 0.555 nan 8.370 nan 0.000 0.429 58 D N -1.102 119.327 120.400 0.048 0.000 2.838 58 D HA 0.282 4.922 4.640 -0.000 0.000 0.334 58 D C -1.030 175.257 176.300 -0.022 0.000 1.315 58 D CA -0.688 53.357 54.000 0.075 0.000 0.917 58 D CB 0.755 41.575 40.800 0.034 0.000 1.435 58 D HN 0.008 nan 8.370 nan 0.000 0.517 59 L N 1.556 122.681 121.223 -0.164 0.000 2.433 59 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 59 L C 0.991 177.638 176.870 -0.370 0.000 1.128 59 L CA 0.396 54.899 54.840 -0.562 0.000 0.875 59 L CB 0.475 42.147 42.059 -0.645 0.000 1.171 59 L HN 0.508 nan 8.230 nan 0.000 0.463 60 A N 5.491 128.063 122.820 -0.413 0.000 2.021 60 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 60 A C -0.066 177.531 177.584 0.021 0.000 1.163 60 A CA 1.292 53.240 52.037 -0.148 0.000 0.676 60 A CB -0.315 18.660 19.000 -0.043 0.000 0.818 60 A HN 0.834 nan 8.150 nan 0.000 0.453 61 Y N -5.150 115.039 120.300 -0.184 0.000 2.677 61 Y HA 0.666 5.216 4.550 -0.000 0.000 0.334 61 Y C -0.775 175.075 175.900 -0.084 0.000 1.196 61 Y CA -1.498 56.560 58.100 -0.071 0.000 1.059 61 Y CB 0.514 38.995 38.460 0.035 0.000 1.315 61 Y HN 0.268 nan 8.280 nan 0.000 0.455 62 A N 0.896 123.830 122.820 0.190 0.000 2.359 62 A HA 0.788 5.108 4.320 -0.000 0.000 0.303 62 A C -0.414 177.272 177.584 0.169 0.000 1.066 62 A CA -0.438 51.667 52.037 0.114 0.000 0.730 62 A CB 0.962 20.036 19.000 0.125 0.000 1.211 62 A HN 1.584 nan 8.150 nan 0.000 0.439 63 G N 1.792 110.516 108.800 -0.127 0.000 2.329 63 G HA2 0.525 4.484 3.960 -0.000 0.000 0.309 63 G HA3 0.525 4.484 3.960 -0.000 0.000 0.309 63 G C -0.719 174.067 174.900 -0.190 0.000 1.110 63 G CA -0.277 44.450 45.100 -0.620 0.000 0.923 63 G HN 0.436 nan 8.290 nan 0.000 0.430 64 L N 2.207 123.436 121.223 0.010 0.000 2.272 64 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 64 L C 0.383 177.112 176.870 -0.234 0.000 1.032 64 L CA -0.797 54.037 54.840 -0.009 0.000 0.810 64 L CB 1.204 43.312 42.059 0.081 0.000 1.205 64 L HN 0.640 nan 8.230 nan 0.000 0.422 65 E N 2.595 122.569 120.200 -0.377 0.000 2.242 65 E HA 0.629 4.979 4.350 -0.000 0.000 0.275 65 E C -1.043 175.315 176.600 -0.405 0.000 1.002 65 E CA -0.569 55.403 56.400 -0.714 0.000 0.841 65 E CB 2.172 31.498 29.700 -0.622 0.000 1.109 65 E HN 0.423 nan 8.360 nan 0.000 0.394 66 V N 0.783 120.467 119.914 -0.382 0.000 3.074 66 V HA 0.372 4.492 4.120 -0.000 0.000 0.314 66 V C 0.031 176.043 176.094 -0.136 0.000 1.117 66 V CA -0.708 61.467 62.300 -0.210 0.000 1.014 66 V CB 1.912 33.636 31.823 -0.164 0.000 1.057 66 V HN 0.674 nan 8.190 nan 0.000 0.438 67 D N 1.396 121.738 120.400 -0.096 0.000 2.317 67 D HA 0.129 4.768 4.640 -0.000 0.000 0.211 67 D C 0.141 176.432 176.300 -0.015 0.000 0.966 67 D CA 1.833 55.806 54.000 -0.045 0.000 0.876 67 D CB 0.088 40.856 40.800 -0.053 0.000 0.927 67 D HN 1.014 nan 8.370 nan 0.000 0.519 68 D N -2.773 117.572 120.400 -0.093 0.000 2.692 68 D HA 0.420 5.060 4.640 -0.000 0.000 0.290 68 D C 0.461 176.366 176.300 -0.659 0.000 1.281 68 D CA -0.553 53.308 54.000 -0.232 0.000 0.804 68 D CB 0.581 41.283 40.800 -0.164 0.000 1.331 68 D HN -0.182 nan 8.370 nan 0.000 0.432 69 A N 0.027 122.219 122.820 -1.048 0.000 1.933 69 A HA 0.166 4.486 4.320 -0.000 0.000 0.218 69 A C 2.138 179.440 177.584 -0.469 0.000 1.175 69 A CA 2.412 53.770 52.037 -1.132 0.000 0.628 69 A CB -1.308 17.241 19.000 -0.751 0.000 0.814 69 A HN 0.743 nan 8.150 nan 0.000 0.444 70 A N -0.152 122.483 122.820 -0.307 0.000 1.898 70 A HA 0.205 4.525 4.320 -0.000 0.000 0.216 70 A C 2.482 179.968 177.584 -0.164 0.000 1.181 70 A CA 1.896 53.824 52.037 -0.182 0.000 0.620 70 A CB -0.968 17.952 19.000 -0.133 0.000 0.819 70 A HN 1.050 nan 8.150 nan 0.000 0.442 71 A N -0.570 122.142 122.820 -0.180 0.000 1.972 71 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 71 A C 2.112 179.606 177.584 -0.149 0.000 1.169 71 A CA 1.398 53.345 52.037 -0.150 0.000 0.635 71 A CB -0.452 18.462 19.000 -0.144 0.000 0.810 71 A HN 0.471 nan 8.150 nan 0.000 0.446 72 L N -0.411 120.709 121.223 -0.172 0.000 2.056 72 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 72 L C 2.241 179.045 176.870 -0.110 0.000 1.078 72 L CA 1.904 56.676 54.840 -0.114 0.000 0.749 72 L CB -0.744 41.280 42.059 -0.057 0.000 0.901 72 L HN 0.375 nan 8.230 nan 0.000 0.433 73 E N 0.083 120.217 120.200 -0.111 0.000 2.106 73 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 73 E C 2.157 178.704 176.600 -0.089 0.000 0.984 73 E CA 0.829 57.182 56.400 -0.078 0.000 0.806 73 E CB -0.236 29.427 29.700 -0.063 0.000 0.750 73 E HN 0.508 nan 8.360 nan 0.000 0.458 74 R N -0.193 120.246 120.500 -0.102 0.000 2.152 74 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 74 R C 2.151 178.376 176.300 -0.125 0.000 1.117 74 R CA 0.798 56.839 56.100 -0.099 0.000 0.981 74 R CB -0.097 30.145 30.300 -0.097 0.000 0.870 74 R HN 0.154 nan 8.270 nan 0.000 0.451 75 M N -0.173 119.334 119.600 -0.155 0.000 2.288 75 M HA 0.020 4.500 4.480 -0.000 0.000 0.266 75 M C 2.371 178.494 176.300 -0.295 0.000 1.072 75 M CA 1.032 56.210 55.300 -0.203 0.000 1.132 75 M CB -0.841 31.639 32.600 -0.200 0.000 1.386 75 M HN 0.118 nan 8.290 nan 0.000 0.432 76 A N 0.739 123.376 122.820 -0.304 0.000 1.883 76 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 76 A C 1.878 179.349 177.584 -0.188 0.000 1.186 76 A CA 2.115 53.896 52.037 -0.426 0.000 0.624 76 A CB -0.777 18.146 19.000 -0.129 0.000 0.822 76 A HN 0.389 nan 8.150 nan 0.000 0.444 77 D N -0.664 119.688 120.400 -0.081 0.000 2.117 77 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 77 D C 1.907 178.185 176.300 -0.037 0.000 0.987 77 D CA 1.461 55.449 54.000 -0.020 0.000 0.829 77 D CB -0.267 40.517 40.800 -0.027 0.000 0.961 77 D HN 0.532 nan 8.370 nan 0.000 0.460 78 K N 0.258 120.603 120.400 -0.091 0.000 2.057 78 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 78 K C 2.247 178.798 176.600 -0.082 0.000 1.049 78 K CA 0.592 56.823 56.287 -0.093 0.000 0.931 78 K CB -0.070 32.352 32.500 -0.130 0.000 0.714 78 K HN 0.093 nan 8.250 nan 0.000 0.440 79 L N 0.868 122.014 121.223 -0.127 0.000 2.056 79 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 79 L C 2.697 179.646 176.870 0.131 0.000 1.078 79 L CA 1.359 56.167 54.840 -0.054 0.000 0.749 79 L CB -0.549 41.372 42.059 -0.230 0.000 0.901 79 L HN 0.292 nan 8.230 nan 0.000 0.433 80 R N 0.425 121.050 120.500 0.208 0.000 2.075 80 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 80 R C 1.972 178.330 176.300 0.097 0.000 1.126 80 R CA 1.406 57.642 56.100 0.227 0.000 0.963 80 R CB -0.536 29.912 30.300 0.246 0.000 0.858 80 R HN 0.386 nan 8.270 nan 0.000 0.435 81 Q N 0.467 120.299 119.800 0.053 0.000 2.170 81 Q HA -0.022 4.318 4.340 -0.000 0.000 0.203 81 Q C 1.988 177.997 176.000 0.015 0.000 0.976 81 Q CA 1.658 57.475 55.803 0.022 0.000 0.858 81 Q CB 0.004 28.742 28.738 0.001 0.000 0.907 81 Q HN 0.581 nan 8.270 nan 0.000 0.433 82 A N -0.143 122.686 122.820 0.014 0.000 2.251 82 A HA 0.302 4.622 4.320 -0.000 0.000 0.209 82 A C 1.455 179.059 177.584 0.033 0.000 1.187 82 A CA 0.648 52.690 52.037 0.009 0.000 0.823 82 A CB -0.243 18.746 19.000 -0.018 0.000 0.846 82 A HN 0.426 nan 8.150 nan 0.000 0.486 83 G N -0.915 107.916 108.800 0.052 0.000 2.160 83 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.251 83 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.251 83 G C 0.088 175.034 174.900 0.076 0.000 1.008 83 G CA 0.248 45.381 45.100 0.055 0.000 0.724 83 G HN 0.853 nan 8.290 nan 0.000 0.514 84 V N 0.544 120.531 119.914 0.123 0.000 2.465 84 V HA 0.710 4.830 4.120 -0.000 0.000 0.279 84 V C 1.012 177.240 176.094 0.223 0.000 1.045 84 V CA -0.404 61.991 62.300 0.159 0.000 0.938 84 V CB 1.329 33.275 31.823 0.205 0.000 0.986 84 V HN 1.090 nan 8.190 nan 0.000 0.467 85 A N 5.737 128.641 122.820 0.141 0.000 2.425 85 A HA 0.783 5.103 4.320 -0.000 0.000 0.249 85 A C -0.513 177.201 177.584 0.216 0.000 1.084 85 A CA -0.040 52.051 52.037 0.089 0.000 0.781 85 A CB -0.028 18.976 19.000 0.007 0.000 1.019 85 A HN 1.104 nan 8.150 nan 0.000 0.490 86 F N -0.482 119.479 119.950 0.018 0.000 2.745 86 F HA 0.829 5.356 4.527 -0.000 0.000 0.316 86 F C -0.588 175.224 175.800 0.020 0.000 1.155 86 F CA -0.370 57.645 58.000 0.026 0.000 0.937 86 F CB 1.451 40.472 39.000 0.034 0.000 1.361 86 F HN 0.635 nan 8.300 nan 0.000 0.472 87 T N 0.703 115.393 114.554 0.226 0.000 2.933 87 T HA 0.496 4.846 4.350 -0.000 0.000 0.305 87 T C -1.248 173.580 174.700 0.212 0.000 1.092 87 T CA -0.873 61.282 62.100 0.092 0.000 1.008 87 T CB 1.343 70.231 68.868 0.033 0.000 1.102 87 T HN 0.818 nan 8.240 nan 0.000 0.469 88 R N 2.124 122.717 120.500 0.156 0.000 2.490 88 R HA 0.449 4.789 4.340 -0.000 0.000 0.280 88 R C 0.924 177.284 176.300 0.100 0.000 1.077 88 R CA -0.341 55.853 56.100 0.157 0.000 1.065 88 R CB 0.643 31.018 30.300 0.126 0.000 1.003 88 R HN 0.830 nan 8.270 nan 0.000 0.470 89 G N 2.059 110.917 108.800 0.098 0.000 2.467 89 G HA2 0.117 4.077 3.960 -0.000 0.000 0.257 89 G HA3 0.117 4.077 3.960 -0.000 0.000 0.257 89 G C -0.058 174.868 174.900 0.043 0.000 1.227 89 G CA -0.527 44.609 45.100 0.060 0.000 0.835 89 G HN 0.652 nan 8.290 nan 0.000 0.556 90 D N 0.996 121.408 120.400 0.020 0.000 2.466 90 D HA 0.142 4.782 4.640 -0.000 0.000 0.262 90 D C 0.669 176.972 176.300 0.004 0.000 1.177 90 D CA -0.575 53.432 54.000 0.012 0.000 1.035 90 D CB 0.975 41.776 40.800 0.001 0.000 1.105 90 D HN 0.258 nan 8.370 nan 0.000 0.551 91 E N -0.018 120.182 120.200 0.001 0.000 2.118 91 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 91 E C 1.894 178.483 176.600 -0.019 0.000 0.992 91 E CA 1.960 58.357 56.400 -0.005 0.000 0.804 91 E CB -0.612 29.087 29.700 -0.003 0.000 0.741 91 E HN 0.575 nan 8.360 nan 0.000 0.458 92 A N 0.590 123.394 122.820 -0.025 0.000 1.877 92 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 92 A C 2.226 179.775 177.584 -0.059 0.000 1.186 92 A CA 1.176 53.188 52.037 -0.041 0.000 0.620 92 A CB -0.698 18.277 19.000 -0.041 0.000 0.822 92 A HN 0.266 nan 8.150 nan 0.000 0.443 93 L N -1.120 120.070 121.223 -0.055 0.000 2.027 93 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 93 L C 2.816 179.647 176.870 -0.065 0.000 1.074 93 L CA 1.674 56.469 54.840 -0.075 0.000 0.745 93 L CB -0.360 41.664 42.059 -0.057 0.000 0.898 93 L HN 0.465 nan 8.230 nan 0.000 0.433 94 M N -0.607 118.974 119.600 -0.031 0.000 2.108 94 M HA -0.295 4.185 4.480 -0.000 0.000 0.261 94 M C 2.175 178.456 176.300 -0.030 0.000 1.066 94 M CA 2.174 57.463 55.300 -0.018 0.000 1.107 94 M CB -0.308 32.290 32.600 -0.003 0.000 1.356 94 M HN 0.407 nan 8.290 nan 0.000 0.406 95 Q N -0.808 118.967 119.800 -0.041 0.000 2.389 95 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 95 Q C 1.874 177.824 176.000 -0.083 0.000 0.944 95 Q CA 0.622 56.398 55.803 -0.045 0.000 0.908 95 Q CB -0.241 28.474 28.738 -0.037 0.000 1.002 95 Q HN 0.495 nan 8.270 nan 0.000 0.493 96 Q N 0.441 120.170 119.800 -0.117 0.000 2.187 96 Q HA -0.013 4.327 4.340 -0.000 0.000 0.199 96 Q C 1.595 177.420 176.000 -0.290 0.000 0.957 96 Q CA 0.788 56.475 55.803 -0.194 0.000 0.857 96 Q CB 0.392 29.012 28.738 -0.195 0.000 0.929 96 Q HN 0.362 nan 8.270 nan 0.000 0.453 97 R N 0.309 120.695 120.500 -0.191 0.000 2.280 97 R HA 0.093 4.433 4.340 -0.000 0.000 0.195 97 R C 0.186 176.595 176.300 0.182 0.000 0.935 97 R CA 0.066 56.106 56.100 -0.100 0.000 1.033 97 R CB 0.178 30.473 30.300 -0.010 0.000 0.964 97 R HN 0.151 nan 8.270 nan 0.000 0.489 98 K N 0.449 120.882 120.400 0.056 0.000 3.096 98 K HA -0.133 4.187 4.320 -0.000 0.000 0.266 98 K C -0.110 176.529 176.600 0.065 0.000 1.043 98 K CA 0.740 57.078 56.287 0.086 0.000 0.758 98 K CB -1.785 30.808 32.500 0.155 0.000 1.260 98 K HN 0.162 nan 8.250 nan 0.000 0.481 99 V N -4.034 115.892 119.914 0.020 0.000 3.103 99 V HA 0.490 4.610 4.120 -0.000 0.000 0.318 99 V C 1.134 177.168 176.094 -0.100 0.000 1.114 99 V CA -1.159 61.133 62.300 -0.013 0.000 1.020 99 V CB 1.927 33.769 31.823 0.032 0.000 1.085 99 V HN 0.155 nan 8.190 nan 0.000 0.446 100 M N 0.757 120.177 119.600 -0.300 0.000 2.461 100 M HA 0.431 4.911 4.480 -0.000 0.000 0.255 100 M C 0.767 176.831 176.300 -0.393 0.000 1.137 100 M CA 0.887 55.927 55.300 -0.433 0.000 1.086 100 M CB 1.015 33.224 32.600 -0.652 0.000 1.356 100 M HN 0.953 nan 8.290 nan 0.000 0.487 101 G N 0.931 109.520 108.800 -0.353 0.000 2.719 101 G HA2 0.607 4.567 3.960 -0.000 0.000 0.298 101 G HA3 0.607 4.567 3.960 -0.000 0.000 0.298 101 G C -2.284 172.720 174.900 0.172 0.000 1.411 101 G CA -0.354 44.819 45.100 0.122 0.000 0.991 101 G HN 0.018 nan 8.290 nan 0.000 0.509 102 L N 1.717 123.046 121.223 0.177 0.000 2.580 102 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 102 L C -1.385 175.582 176.870 0.162 0.000 0.955 102 L CA -0.566 54.382 54.840 0.181 0.000 0.886 102 L CB 1.569 43.713 42.059 0.141 0.000 1.263 102 L HN 0.472 nan 8.230 nan 0.000 0.406 103 L N 4.446 125.760 121.223 0.152 0.000 2.307 103 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 103 L C -0.788 176.175 176.870 0.156 0.000 1.023 103 L CA -0.623 54.306 54.840 0.148 0.000 0.810 103 L CB 1.779 43.845 42.059 0.012 0.000 1.231 103 L HN 0.597 nan 8.230 nan 0.000 0.423 104 C N 4.826 124.239 119.300 0.189 0.000 2.351 104 C HA 0.804 5.264 4.460 -0.000 0.000 0.326 104 C C 0.315 175.417 174.990 0.187 0.000 1.272 104 C CA -0.635 58.477 59.018 0.156 0.000 1.650 104 C CB 0.634 28.438 27.740 0.107 0.000 2.257 104 C HN 0.771 nan 8.230 nan 0.000 0.505 105 L N 2.146 123.466 121.223 0.161 0.000 2.598 105 L HA 0.846 5.186 4.340 -0.000 0.000 0.246 105 L C -1.445 175.493 176.870 0.114 0.000 1.124 105 L CA -0.817 54.120 54.840 0.161 0.000 1.019 105 L CB 1.344 43.526 42.059 0.205 0.000 1.583 105 L HN 0.709 nan 8.230 nan 0.000 0.386 106 Q N -0.621 119.224 119.800 0.076 0.000 2.426 106 Q HA 0.404 4.744 4.340 -0.000 0.000 0.278 106 Q C -1.972 173.924 176.000 -0.173 0.000 1.007 106 Q CA -0.901 54.903 55.803 0.002 0.000 0.850 106 Q CB 2.144 30.872 28.738 -0.017 0.000 1.427 106 Q HN 0.680 nan 8.270 nan 0.000 0.391 107 D N 0.852 121.091 120.400 -0.268 0.000 2.398 107 D HA 0.394 5.034 4.640 -0.000 0.000 0.247 107 D C -2.218 173.644 176.300 -0.730 0.000 1.227 107 D CA -1.393 52.108 54.000 -0.831 0.000 0.980 107 D CB -0.004 40.506 40.800 -0.483 0.000 1.106 107 D HN 0.325 nan 8.370 nan 0.000 0.493 108 P HA 0.144 nan 4.420 nan 0.000 0.273 108 P C -0.166 176.692 177.300 -0.738 0.000 1.250 108 P CA -0.249 62.286 63.100 -0.941 0.000 0.793 108 P CB 0.029 30.895 31.700 -1.389 0.000 1.011 109 F N -2.078 117.797 119.950 -0.126 0.000 2.619 109 F HA -0.188 4.339 4.527 -0.000 0.000 0.425 109 F C 1.285 177.053 175.800 -0.053 0.000 0.575 109 F CA 1.360 59.316 58.000 -0.073 0.000 1.289 109 F CB -2.781 36.185 39.000 -0.056 0.000 1.859 109 F HN 0.640 nan 8.300 nan 0.000 0.280 110 G N 0.158 108.971 108.800 0.022 0.000 2.131 110 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.223 110 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.223 110 G C -0.148 174.772 174.900 0.034 0.000 0.990 110 G CA -0.036 45.076 45.100 0.020 0.000 0.671 110 G HN 0.611 nan 8.290 nan 0.000 0.521 111 L N 1.325 122.576 121.223 0.047 0.000 2.265 111 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 111 L C -2.030 174.885 176.870 0.076 0.000 1.058 111 L CA -1.739 53.144 54.840 0.072 0.000 0.809 111 L CB 1.387 43.526 42.059 0.133 0.000 1.179 111 L HN -0.128 nan 8.230 nan 0.000 0.429 112 P HA 0.139 nan 4.420 nan 0.000 0.276 112 P C -0.909 176.490 177.300 0.165 0.000 1.253 112 P CA -0.288 62.879 63.100 0.111 0.000 0.766 112 P CB 0.685 32.455 31.700 0.116 0.000 0.845 113 L N 4.042 125.368 121.223 0.172 0.000 2.334 113 L HA 0.443 4.783 4.340 -0.000 0.000 0.276 113 L C 0.527 177.514 176.870 0.195 0.000 1.014 113 L CA -0.337 54.629 54.840 0.211 0.000 0.815 113 L CB 1.160 43.358 42.059 0.232 0.000 1.268 113 L HN 0.369 nan 8.230 nan 0.000 0.428 114 E N 3.601 123.930 120.200 0.215 0.000 2.218 114 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 114 E C -1.008 175.721 176.600 0.215 0.000 0.879 114 E CA -0.386 56.145 56.400 0.218 0.000 0.762 114 E CB 2.484 32.354 29.700 0.284 0.000 1.166 114 E HN 0.393 nan 8.360 nan 0.000 0.415 115 I N 4.378 125.051 120.570 0.171 0.000 2.321 115 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 115 I C -0.593 175.639 176.117 0.192 0.000 0.998 115 I CA -0.737 60.629 61.300 0.110 0.000 1.227 115 I CB 0.211 38.218 38.000 0.011 0.000 1.368 115 I HN 0.522 nan 8.210 nan 0.000 0.466 116 Y N 6.482 126.810 120.300 0.046 0.000 2.669 116 Y HA 0.778 5.328 4.550 -0.000 0.000 0.335 116 Y C -1.294 174.691 175.900 0.142 0.000 1.116 116 Y CA -1.468 56.689 58.100 0.095 0.000 1.081 116 Y CB 1.234 39.754 38.460 0.101 0.000 1.297 116 Y HN 0.503 nan 8.280 nan 0.000 0.484 117 Y N -1.189 119.197 120.300 0.143 0.000 2.625 117 Y HA 0.687 5.237 4.550 -0.000 0.000 0.338 117 Y C 0.128 176.151 175.900 0.206 0.000 1.123 117 Y CA -1.733 56.383 58.100 0.028 0.000 1.046 117 Y CB 1.594 40.041 38.460 -0.022 0.000 1.299 117 Y HN 1.413 nan 8.280 nan 0.000 0.464 118 G N 2.819 111.671 108.800 0.087 0.000 2.367 118 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.295 118 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.295 118 G C -2.654 172.268 174.900 0.036 0.000 1.019 118 G CA -0.278 44.818 45.100 -0.007 0.000 1.224 118 G HN 0.676 nan 8.290 nan 0.000 0.510 119 P HA 0.542 nan 4.420 nan 0.000 0.276 119 P C 0.210 177.560 177.300 0.083 0.000 1.261 119 P CA 0.138 63.316 63.100 0.131 0.000 0.800 119 P CB 1.089 32.906 31.700 0.196 0.000 1.066 120 A N 1.363 124.224 122.820 0.067 0.000 2.331 120 A HA 0.357 4.677 4.320 -0.000 0.000 0.283 120 A C 0.065 177.686 177.584 0.060 0.000 1.142 120 A CA -0.313 51.770 52.037 0.077 0.000 0.812 120 A CB -0.023 19.031 19.000 0.090 0.000 1.074 120 A HN 0.533 nan 8.150 nan 0.000 0.497 121 E N 0.974 121.221 120.200 0.077 0.000 2.238 121 E HA 0.524 4.874 4.350 -0.000 0.000 0.267 121 E C -0.942 175.695 176.600 0.061 0.000 0.887 121 E CA -0.525 55.885 56.400 0.017 0.000 0.769 121 E CB 2.118 31.852 29.700 0.057 0.000 1.187 121 E HN 0.650 nan 8.360 nan 0.000 0.416 122 I N -0.070 120.458 120.570 -0.071 0.000 2.750 122 I HA 0.297 4.467 4.170 -0.000 0.000 0.279 122 I C -0.281 175.775 176.117 -0.101 0.000 1.206 122 I CA -0.532 60.760 61.300 -0.013 0.000 1.101 122 I CB 0.026 37.964 38.000 -0.104 0.000 1.431 122 I HN 0.440 nan 8.210 nan 0.000 0.551 123 F N 2.617 122.640 119.950 0.122 0.000 2.365 123 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 123 F C 2.678 178.537 175.800 0.097 0.000 1.090 123 F CA 1.239 59.300 58.000 0.101 0.000 1.408 123 F CB -0.272 38.798 39.000 0.117 0.000 1.060 123 F HN 0.623 nan 8.300 nan 0.000 0.534 124 H N -0.411 118.792 119.070 0.222 0.000 2.559 124 H HA 0.068 4.624 4.556 -0.000 0.000 0.273 124 H C 0.132 175.525 175.328 0.108 0.000 1.000 124 H CA 0.817 56.952 56.048 0.144 0.000 1.195 124 H CB -0.486 29.342 29.762 0.109 0.000 1.368 124 H HN 0.368 nan 8.280 nan 0.000 0.592 125 E N 2.584 122.613 120.200 -0.284 0.000 3.374 125 E HA 0.237 4.587 4.350 -0.000 0.000 0.223 125 E C -2.564 173.995 176.600 -0.069 0.000 1.210 125 E CA -2.287 53.992 56.400 -0.201 0.000 0.987 125 E CB 1.034 30.527 29.700 -0.344 0.000 1.322 125 E HN 0.208 nan 8.360 nan 0.000 0.404 126 P HA -0.124 nan 4.420 nan 0.000 0.265 126 P C -0.160 177.199 177.300 0.099 0.000 1.187 126 P CA -0.026 63.122 63.100 0.080 0.000 0.766 126 P CB 0.331 32.090 31.700 0.098 0.000 0.820 127 F N 4.165 124.116 119.950 0.001 0.000 2.572 127 F HA 0.190 4.717 4.527 -0.000 0.000 0.370 127 F C -0.272 175.554 175.800 0.044 0.000 1.103 127 F CA 0.023 58.039 58.000 0.027 0.000 1.286 127 F CB 0.154 39.181 39.000 0.046 0.000 1.105 127 F HN 0.173 nan 8.300 nan 0.000 0.583 128 L N 9.579 130.354 121.223 -0.745 0.000 2.457 128 L HA 0.402 4.742 4.340 -0.000 0.000 0.266 128 L C -2.452 173.959 176.870 -0.765 0.000 0.979 128 L CA -1.902 52.582 54.840 -0.594 0.000 0.857 128 L CB 2.030 43.939 42.059 -0.250 0.000 1.213 128 L HN 0.519 nan 8.230 nan 0.000 0.418 129 P HA 0.120 nan 4.420 nan 0.000 0.270 129 P C -0.074 177.136 177.300 -0.150 0.000 1.223 129 P CA -0.218 62.661 63.100 -0.367 0.000 0.785 129 P CB 1.110 32.733 31.700 -0.128 0.000 0.923 130 S N -0.527 115.154 115.700 -0.032 0.000 2.556 130 S HA 0.377 4.847 4.470 -0.000 0.000 0.216 130 S C 0.724 175.300 174.600 -0.039 0.000 0.970 130 S CA 0.054 58.239 58.200 -0.025 0.000 0.912 130 S CB 0.036 63.245 63.200 0.014 0.000 0.790 130 S HN 0.789 nan 8.310 nan 0.000 0.504 131 A N 1.652 124.453 122.820 -0.032 0.000 2.594 131 A HA 0.697 5.017 4.320 -0.000 0.000 0.291 131 A C -3.232 174.317 177.584 -0.059 0.000 1.105 131 A CA -1.842 50.161 52.037 -0.057 0.000 0.694 131 A CB 0.453 19.417 19.000 -0.060 0.000 1.291 131 A HN -0.046 nan 8.150 nan 0.000 0.410 132 P HA 0.372 nan 4.420 nan 0.000 0.267 132 P C -1.111 176.148 177.300 -0.068 0.000 1.328 132 P CA 0.323 63.339 63.100 -0.140 0.000 0.990 132 P CB 0.292 31.811 31.700 -0.301 0.000 1.168 133 V N 2.500 122.403 119.914 -0.018 0.000 2.668 133 V HA 0.113 4.233 4.120 -0.000 0.000 0.304 133 V C 1.379 177.460 176.094 -0.021 0.000 1.071 133 V CA -0.353 61.949 62.300 0.003 0.000 0.894 133 V CB 1.798 33.610 31.823 -0.020 0.000 1.008 133 V HN 0.438 nan 8.190 nan 0.000 0.425 134 S N 2.722 118.416 115.700 -0.010 0.000 2.399 134 S HA 0.275 4.745 4.470 -0.000 0.000 0.231 134 S C 0.844 175.453 174.600 0.016 0.000 1.022 134 S CA 0.819 59.026 58.200 0.012 0.000 0.983 134 S CB 0.134 63.352 63.200 0.030 0.000 0.803 134 S HN 1.824 nan 8.310 nan 0.000 0.480 135 G N -0.559 108.179 108.800 -0.104 0.000 2.316 135 G HA2 0.442 4.402 3.960 -0.000 0.000 0.296 135 G HA3 0.442 4.402 3.960 -0.000 0.000 0.296 135 G C -1.675 172.984 174.900 -0.403 0.000 1.399 135 G CA -1.110 43.914 45.100 -0.127 0.000 0.833 135 G HN 0.146 nan 8.290 nan 0.000 0.565 136 F N -0.621 119.343 119.950 0.024 0.000 2.538 136 F HA 0.644 5.171 4.527 -0.000 0.000 0.325 136 F C 0.482 176.257 175.800 -0.041 0.000 1.066 136 F CA -0.955 57.020 58.000 -0.043 0.000 0.946 136 F CB 2.537 41.472 39.000 -0.110 0.000 1.199 136 F HN 0.252 nan 8.300 nan 0.000 0.473 137 V N 2.080 122.085 119.914 0.152 0.000 2.334 137 V HA 0.333 4.452 4.120 -0.000 0.000 0.267 137 V C 0.234 176.358 176.094 0.051 0.000 1.040 137 V CA 0.038 62.383 62.300 0.074 0.000 0.866 137 V CB 0.192 32.041 31.823 0.042 0.000 1.019 137 V HN 1.062 nan 8.190 nan 0.000 0.468 138 T N 1.675 116.249 114.554 0.033 0.000 2.614 138 T HA 0.672 5.022 4.350 -0.000 0.000 0.163 138 T C 1.205 175.908 174.700 0.005 0.000 0.806 138 T CA 0.781 62.885 62.100 0.006 0.000 1.020 138 T CB 0.071 68.927 68.868 -0.019 0.000 2.539 138 T HN 1.325 nan 8.240 nan 0.000 0.380 139 G N 2.687 111.490 108.800 0.006 0.000 2.611 139 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.301 139 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.301 139 G C 0.709 175.611 174.900 0.003 0.000 1.233 139 G CA 1.184 46.293 45.100 0.014 0.000 0.993 139 G HN 1.083 nan 8.290 nan 0.000 0.553 140 D N 0.734 121.133 120.400 -0.000 0.000 2.310 140 D HA -0.088 4.552 4.640 -0.000 0.000 0.212 140 D C 1.936 178.221 176.300 -0.025 0.000 0.965 140 D CA 1.662 55.653 54.000 -0.015 0.000 0.879 140 D CB -0.276 40.514 40.800 -0.017 0.000 0.921 140 D HN 0.709 nan 8.370 nan 0.000 0.510 141 Q N 0.476 120.265 119.800 -0.018 0.000 2.365 141 Q HA 0.286 4.626 4.340 -0.000 0.000 0.203 141 Q C 1.058 177.053 176.000 -0.008 0.000 0.929 141 Q CA 0.209 56.001 55.803 -0.019 0.000 0.948 141 Q CB 0.533 29.262 28.738 -0.016 0.000 1.043 141 Q HN 0.428 nan 8.270 nan 0.000 0.505 142 G N 1.539 110.332 108.800 -0.011 0.000 2.692 142 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 142 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 142 G C 0.360 175.258 174.900 -0.003 0.000 1.340 142 G CA -0.090 45.007 45.100 -0.005 0.000 0.896 142 G HN 0.287 nan 8.290 nan 0.000 0.570 143 I N 1.027 121.597 120.570 0.001 0.000 2.315 143 I HA 0.381 4.550 4.170 -0.000 0.000 0.248 143 I C 1.825 177.943 176.117 0.002 0.000 1.117 143 I CA 3.380 64.674 61.300 -0.011 0.000 1.404 143 I CB -0.533 37.467 38.000 -0.001 0.000 1.071 143 I HN 1.886 nan 8.210 nan 0.000 0.419 144 G N -1.449 107.376 108.800 0.040 0.000 2.566 144 G HA2 0.218 4.178 3.960 -0.000 0.000 0.138 144 G HA3 0.218 4.178 3.960 -0.000 0.000 0.138 144 G C -1.105 173.846 174.900 0.084 0.000 1.133 144 G CA -0.078 45.029 45.100 0.012 0.000 1.037 144 G HN 0.599 nan 8.290 nan 0.000 0.491 145 H N -1.150 117.991 119.070 0.118 0.000 3.017 145 H HA 0.722 5.278 4.556 -0.000 0.000 0.346 145 H C -1.657 173.831 175.328 0.266 0.000 1.286 145 H CA -0.766 55.326 56.048 0.074 0.000 1.120 145 H CB 1.913 31.565 29.762 -0.185 0.000 1.860 145 H HN 1.179 nan 8.280 nan 0.000 0.542 146 F N -0.604 119.518 119.950 0.287 0.000 2.626 146 F HA 0.625 5.152 4.527 -0.000 0.000 0.311 146 F C -1.865 173.976 175.800 0.067 0.000 1.088 146 F CA -1.249 56.862 58.000 0.185 0.000 0.949 146 F CB 1.422 40.508 39.000 0.143 0.000 1.322 146 F HN 0.269 nan 8.300 nan 0.000 0.461 147 V N 2.795 122.807 119.914 0.162 0.000 2.311 147 V HA 0.455 4.575 4.120 -0.000 0.000 0.275 147 V C -0.208 175.982 176.094 0.160 0.000 1.022 147 V CA -0.500 61.807 62.300 0.011 0.000 0.830 147 V CB 0.862 32.664 31.823 -0.035 0.000 1.012 147 V HN 0.747 nan 8.190 nan 0.000 0.452 148 R N 4.456 124.979 120.500 0.038 0.000 2.234 148 R HA 0.369 4.708 4.340 -0.000 0.000 0.324 148 R C -0.654 175.629 176.300 -0.027 0.000 1.054 148 R CA -0.056 56.102 56.100 0.098 0.000 0.912 148 R CB 0.224 30.537 30.300 0.023 0.000 1.030 148 R HN 0.692 nan 8.270 nan 0.000 0.455 149 C N 6.129 125.453 119.300 0.040 0.000 2.394 149 C HA 0.534 4.994 4.460 -0.000 0.000 0.362 149 C C -0.029 174.907 174.990 -0.092 0.000 1.268 149 C CA -0.791 58.206 59.018 -0.035 0.000 1.828 149 C CB -0.509 27.286 27.740 0.091 0.000 2.442 149 C HN 0.641 nan 8.230 nan 0.000 0.549 150 V N 2.157 121.942 119.914 -0.216 0.000 2.876 150 V HA 0.551 4.671 4.120 -0.000 0.000 0.312 150 V C -2.452 173.339 176.094 -0.504 0.000 1.085 150 V CA -1.855 60.204 62.300 -0.401 0.000 0.945 150 V CB 1.644 33.252 31.823 -0.357 0.000 1.017 150 V HN 0.491 nan 8.190 nan 0.000 0.428 151 P HA 0.056 nan 4.420 nan 0.000 0.219 151 P C -0.196 176.857 177.300 -0.410 0.000 1.150 151 P CA 1.325 64.128 63.100 -0.495 0.000 0.814 151 P CB 0.171 31.572 31.700 -0.497 0.000 0.787 152 D N -2.511 117.557 120.400 -0.554 0.000 2.542 152 D HA 0.149 4.789 4.640 -0.000 0.000 0.252 152 D C 0.718 176.947 176.300 -0.118 0.000 1.222 152 D CA -0.287 53.592 54.000 -0.202 0.000 0.895 152 D CB 0.758 41.561 40.800 0.004 0.000 1.207 152 D HN -0.286 nan 8.370 nan 0.000 0.558 153 T N 1.885 116.355 114.554 -0.140 0.000 2.708 153 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 153 T C 1.903 176.529 174.700 -0.123 0.000 1.037 153 T CA 1.485 63.477 62.100 -0.179 0.000 1.146 153 T CB -0.137 68.558 68.868 -0.288 0.000 0.865 153 T HN 0.533 nan 8.240 nan 0.000 0.435 154 A N 1.475 124.247 122.820 -0.080 0.000 1.940 154 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 154 A C 2.207 179.811 177.584 0.034 0.000 1.176 154 A CA 2.106 54.121 52.037 -0.037 0.000 0.631 154 A CB -0.514 18.476 19.000 -0.015 0.000 0.814 154 A HN 0.449 nan 8.150 nan 0.000 0.446 155 K N -0.213 120.249 120.400 0.103 0.000 2.025 155 K HA 0.053 4.373 4.320 -0.000 0.000 0.207 155 K C 2.089 178.784 176.600 0.159 0.000 1.049 155 K CA 1.382 57.752 56.287 0.138 0.000 0.933 155 K CB -0.420 32.229 32.500 0.249 0.000 0.714 155 K HN 0.309 nan 8.250 nan 0.000 0.438 156 A N 0.717 123.716 122.820 0.299 0.000 1.902 156 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 156 A C 2.143 179.904 177.584 0.294 0.000 1.181 156 A CA 1.649 53.895 52.037 0.348 0.000 0.623 156 A CB -0.518 18.711 19.000 0.383 0.000 0.818 156 A HN 0.302 nan 8.150 nan 0.000 0.443 157 M N -0.295 119.378 119.600 0.122 0.000 2.073 157 M HA -0.195 4.285 4.480 -0.000 0.000 0.258 157 M C 2.545 178.908 176.300 0.104 0.000 1.070 157 M CA 1.828 57.166 55.300 0.065 0.000 1.103 157 M CB -1.545 31.023 32.600 -0.053 0.000 1.321 157 M HN 0.497 nan 8.290 nan 0.000 0.405 158 A N -0.546 122.324 122.820 0.083 0.000 1.908 158 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 158 A C 2.139 179.770 177.584 0.079 0.000 1.181 158 A CA 1.799 53.875 52.037 0.065 0.000 0.627 158 A CB -1.150 17.881 19.000 0.051 0.000 0.818 158 A HN 0.486 nan 8.150 nan 0.000 0.445 159 F N -0.927 118.976 119.950 -0.078 0.000 2.084 159 F HA -0.161 4.366 4.527 -0.000 0.000 0.296 159 F C 2.174 177.858 175.800 -0.192 0.000 1.111 159 F CA 1.859 59.750 58.000 -0.181 0.000 1.224 159 F CB -0.457 38.356 39.000 -0.311 0.000 0.991 159 F HN 0.268 nan 8.300 nan 0.000 0.471 160 Y N 0.920 121.283 120.300 0.105 0.000 2.165 160 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 160 Y C 2.934 178.846 175.900 0.019 0.000 1.155 160 Y CA 2.201 60.280 58.100 -0.034 0.000 1.164 160 Y CB -1.192 37.172 38.460 -0.160 0.000 0.978 160 Y HN 0.293 nan 8.280 nan 0.000 0.513 161 T N -3.067 111.568 114.554 0.134 0.000 2.866 161 T HA -0.060 4.290 4.350 -0.000 0.000 0.250 161 T C 1.669 176.366 174.700 -0.004 0.000 1.033 161 T CA 1.201 63.353 62.100 0.088 0.000 1.145 161 T CB -0.400 68.504 68.868 0.061 0.000 0.866 161 T HN 0.306 nan 8.240 nan 0.000 0.434 162 E N 0.759 120.937 120.200 -0.037 0.000 2.047 162 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 162 E C 2.491 179.012 176.600 -0.131 0.000 0.987 162 E CA 1.402 57.762 56.400 -0.067 0.000 0.799 162 E CB -0.180 29.494 29.700 -0.044 0.000 0.752 162 E HN 0.449 nan 8.360 nan 0.000 0.449 163 V N -0.164 119.605 119.914 -0.242 0.000 2.500 163 V HA -0.030 4.090 4.120 -0.000 0.000 0.243 163 V C 1.827 177.717 176.094 -0.341 0.000 1.039 163 V CA 0.952 63.056 62.300 -0.327 0.000 1.053 163 V CB -0.151 31.410 31.823 -0.437 0.000 0.695 163 V HN 0.185 nan 8.190 nan 0.000 0.463 164 L N 1.058 122.052 121.223 -0.383 0.000 2.341 164 L HA 0.365 4.705 4.340 -0.000 0.000 0.214 164 L C 1.900 178.716 176.870 -0.090 0.000 1.115 164 L CA 1.066 55.794 54.840 -0.187 0.000 0.820 164 L CB -0.542 41.511 42.059 -0.009 0.000 0.944 164 L HN 0.672 nan 8.230 nan 0.000 0.452 165 G N -0.362 108.404 108.800 -0.056 0.000 2.132 165 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.228 165 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.228 165 G C 0.046 174.874 174.900 -0.120 0.000 1.000 165 G CA -0.483 44.559 45.100 -0.095 0.000 0.693 165 G HN 0.091 nan 8.290 nan 0.000 0.515 166 F N -0.526 119.368 119.950 -0.095 0.000 2.406 166 F HA 0.588 5.115 4.527 -0.000 0.000 0.327 166 F C 0.947 176.637 175.800 -0.183 0.000 1.153 166 F CA -0.262 57.661 58.000 -0.128 0.000 1.218 166 F CB 1.430 40.383 39.000 -0.078 0.000 1.215 166 F HN 0.002 nan 8.300 nan 0.000 0.570 167 V N 3.373 123.182 119.914 -0.176 0.000 2.656 167 V HA 0.279 4.398 4.120 -0.000 0.000 0.307 167 V C -0.693 175.152 176.094 -0.415 0.000 1.051 167 V CA -1.050 61.066 62.300 -0.305 0.000 0.893 167 V CB 1.896 33.477 31.823 -0.404 0.000 0.999 167 V HN 0.499 nan 8.190 nan 0.000 0.426 168 L N 3.728 124.866 121.223 -0.141 0.000 2.453 168 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 168 L C 1.147 178.046 176.870 0.049 0.000 1.182 168 L CA 1.190 56.014 54.840 -0.027 0.000 0.858 168 L CB 1.428 43.537 42.059 0.083 0.000 1.120 168 L HN 0.768 nan 8.230 nan 0.000 0.474 169 S N 1.757 117.505 115.700 0.079 0.000 2.433 169 S HA 0.210 4.680 4.470 -0.000 0.000 0.216 169 S C -0.553 174.372 174.600 0.541 0.000 1.031 169 S CA 0.633 58.929 58.200 0.160 0.000 0.931 169 S CB 0.015 62.967 63.200 -0.414 0.000 0.875 169 S HN 0.936 nan 8.310 nan 0.000 0.553 170 D N -1.228 119.389 120.400 0.362 0.000 2.738 170 D HA 0.423 5.063 4.640 -0.000 0.000 0.308 170 D C -1.310 175.168 176.300 0.297 0.000 1.311 170 D CA -0.629 53.578 54.000 0.346 0.000 0.799 170 D CB 0.252 41.331 40.800 0.465 0.000 1.332 170 D HN 0.154 nan 8.370 nan 0.000 0.441 171 I N -0.530 120.157 120.570 0.195 0.000 2.740 171 I HA 0.566 4.736 4.170 -0.000 0.000 0.303 171 I C -0.638 175.603 176.117 0.207 0.000 1.044 171 I CA -1.081 60.275 61.300 0.094 0.000 1.064 171 I CB 2.070 39.961 38.000 -0.181 0.000 1.249 171 I HN 0.271 nan 8.210 nan 0.000 0.433 172 I N 3.384 124.104 120.570 0.251 0.000 2.534 172 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 172 I C -1.216 174.993 176.117 0.154 0.000 1.077 172 I CA -0.651 60.789 61.300 0.235 0.000 1.051 172 I CB 2.121 40.289 38.000 0.280 0.000 1.234 172 I HN 0.438 nan 8.210 nan 0.000 0.425 173 D N 7.869 128.335 120.400 0.111 0.000 2.402 173 D HA 0.351 4.990 4.640 -0.000 0.000 0.235 173 D C 0.526 176.895 176.300 0.116 0.000 1.226 173 D CA 0.115 54.169 54.000 0.089 0.000 0.918 173 D CB 1.008 41.846 40.800 0.064 0.000 1.043 173 D HN 0.310 nan 8.370 nan 0.000 0.506 183 P HA 0.476 nan 4.420 nan 0.000 0.286 183 P C -0.276 177.018 177.300 -0.009 0.000 1.321 183 P CA 0.117 63.228 63.100 0.019 0.000 0.790 183 P CB 1.703 33.418 31.700 0.025 0.000 0.897 184 A N 4.796 127.573 122.820 -0.072 0.000 2.363 184 A HA 0.353 4.673 4.320 -0.000 0.000 0.270 184 A C -0.074 177.294 177.584 -0.361 0.000 1.121 184 A CA -0.418 51.458 52.037 -0.267 0.000 0.800 184 A CB 0.040 18.812 19.000 -0.379 0.000 1.052 184 A HN 0.608 nan 8.150 nan 0.000 0.493 185 H N 1.390 120.145 119.070 -0.525 0.000 2.481 185 H HA 0.411 4.967 4.556 -0.000 0.000 0.333 185 H C -1.509 173.476 175.328 -0.570 0.000 1.066 185 H CA -0.124 55.729 56.048 -0.325 0.000 1.209 185 H CB 1.265 30.906 29.762 -0.203 0.000 1.445 185 H HN 0.559 nan 8.280 nan 0.000 0.488 186 F N 3.448 123.327 119.950 -0.118 0.000 2.427 186 F HA 0.355 4.881 4.527 -0.000 0.000 0.346 186 F C 0.014 175.717 175.800 -0.162 0.000 1.120 186 F CA -0.700 57.160 58.000 -0.234 0.000 1.033 186 F CB 1.062 39.840 39.000 -0.371 0.000 1.126 186 F HN 0.188 nan 8.300 nan 0.000 0.462 187 L N 4.076 125.278 121.223 -0.035 0.000 2.342 187 L HA 0.602 4.941 4.340 -0.000 0.000 0.271 187 L C -0.278 176.642 176.870 0.082 0.000 1.008 187 L CA -0.943 53.873 54.840 -0.040 0.000 0.818 187 L CB 1.965 43.978 42.059 -0.076 0.000 1.296 187 L HN 0.644 nan 8.230 nan 0.000 0.427 188 H N 0.249 119.351 119.070 0.053 0.000 2.834 188 H HA 0.543 5.099 4.556 -0.000 0.000 0.369 188 H C -0.441 174.833 175.328 -0.091 0.000 1.174 188 H CA -0.989 55.044 56.048 -0.025 0.000 1.165 188 H CB 2.211 31.834 29.762 -0.233 0.000 1.820 188 H HN 0.835 nan 8.280 nan 0.000 0.558 189 C N 0.711 119.984 119.300 -0.045 0.000 3.692 189 C HA 0.420 4.880 4.460 -0.000 0.000 0.277 189 C C -0.511 174.401 174.990 -0.130 0.000 2.095 189 C CA -0.106 58.749 59.018 -0.271 0.000 1.666 189 C CB -1.846 25.438 27.740 -0.758 0.000 3.354 189 C HN 0.970 nan 8.230 nan 0.000 0.474 190 N N -1.113 117.569 118.700 -0.031 0.000 3.411 190 N HA 0.383 5.123 4.740 -0.000 0.000 0.312 190 N C 0.829 176.268 175.510 -0.118 0.000 1.454 190 N CA 0.007 53.015 53.050 -0.070 0.000 0.863 190 N CB -0.173 38.268 38.487 -0.076 0.000 1.747 190 N HN 0.011 nan 8.380 nan 0.000 0.474 191 G N -0.821 107.910 108.800 -0.115 0.000 2.450 191 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 191 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 191 G C 0.416 175.226 174.900 -0.150 0.000 1.130 191 G CA 0.575 45.590 45.100 -0.142 0.000 0.760 191 G HN 0.677 nan 8.290 nan 0.000 0.557 192 R N 0.610 121.054 120.500 -0.094 0.000 2.480 192 R HA -0.017 4.323 4.340 -0.000 0.000 0.303 192 R C 1.579 177.830 176.300 -0.082 0.000 0.985 192 R CA -0.136 55.930 56.100 -0.056 0.000 1.051 192 R CB -0.100 30.190 30.300 -0.016 0.000 0.935 192 R HN 0.457 nan 8.270 nan 0.000 0.410 193 H N 4.014 122.982 119.070 -0.170 0.000 2.297 193 H HA -0.231 4.325 4.556 -0.000 0.000 0.289 193 H C -0.209 175.103 175.328 -0.027 0.000 1.105 193 H CA 2.445 58.358 56.048 -0.224 0.000 1.219 193 H CB 0.201 29.890 29.762 -0.120 0.000 1.351 193 H HN 0.759 nan 8.280 nan 0.000 0.481 194 H N -3.277 115.770 119.070 -0.039 0.000 2.974 194 H HA 0.262 4.818 4.556 -0.000 0.000 0.366 194 H C -0.382 174.965 175.328 0.032 0.000 1.155 194 H CA -0.102 55.926 56.048 -0.033 0.000 1.186 194 H CB 1.576 31.347 29.762 0.016 0.000 1.799 194 H HN -0.042 nan 8.280 nan 0.000 0.541 195 T N 2.334 116.957 114.554 0.116 0.000 2.969 195 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 195 T C 0.193 174.844 174.700 -0.082 0.000 1.021 195 T CA 0.355 62.513 62.100 0.097 0.000 1.003 195 T CB 0.085 69.089 68.868 0.227 0.000 1.040 195 T HN 0.479 nan 8.240 nan 0.000 0.492 196 I N 1.126 121.585 120.570 -0.184 0.000 2.722 196 I HA 0.703 4.873 4.170 -0.000 0.000 0.295 196 I C -1.856 174.025 176.117 -0.392 0.000 1.161 196 I CA -1.408 59.547 61.300 -0.575 0.000 1.032 196 I CB 1.604 38.960 38.000 -1.074 0.000 1.244 196 I HN 0.027 nan 8.210 nan 0.000 0.421 197 A N 6.956 129.515 122.820 -0.434 0.000 2.371 197 A HA 0.840 5.160 4.320 -0.000 0.000 0.311 197 A C -2.023 175.237 177.584 -0.540 0.000 1.068 197 A CA -0.499 51.199 52.037 -0.565 0.000 0.744 197 A CB 1.155 19.735 19.000 -0.700 0.000 1.239 197 A HN 0.524 nan 8.150 nan 0.000 0.435 198 L N 1.645 122.553 121.223 -0.526 0.000 2.313 198 L HA 0.823 5.163 4.340 -0.000 0.000 0.283 198 L C 0.256 176.867 176.870 -0.432 0.000 1.013 198 L CA -0.314 54.276 54.840 -0.415 0.000 0.816 198 L CB 0.958 42.813 42.059 -0.340 0.000 1.236 198 L HN 0.973 nan 8.230 nan 0.000 0.419 199 A N 2.866 125.391 122.820 -0.492 0.000 2.520 199 A HA 0.804 5.124 4.320 -0.000 0.000 0.298 199 A C -0.426 176.777 177.584 -0.635 0.000 1.051 199 A CA -0.334 51.287 52.037 -0.693 0.000 0.690 199 A CB 1.521 19.738 19.000 -1.304 0.000 1.281 199 A HN 0.736 nan 8.150 nan 0.000 0.402 200 A N 2.119 124.656 122.820 -0.472 0.000 3.091 200 A HA 0.582 4.902 4.320 -0.000 0.000 0.264 200 A C -0.665 176.836 177.584 -0.139 0.000 1.673 200 A CA -0.084 51.786 52.037 -0.278 0.000 1.362 200 A CB -1.039 17.853 19.000 -0.180 0.000 1.137 200 A HN 0.528 nan 8.150 nan 0.000 0.617 201 F N 1.368 121.292 119.950 -0.043 0.000 2.384 201 F HA 0.371 4.898 4.527 -0.000 0.000 0.338 201 F C -1.278 174.520 175.800 -0.003 0.000 1.103 201 F CA -2.335 55.658 58.000 -0.012 0.000 1.157 201 F CB 0.803 39.814 39.000 0.018 0.000 1.167 201 F HN 0.317 nan 8.300 nan 0.000 0.529 202 P HA 0.161 nan 4.420 nan 0.000 0.235 202 P C -0.545 176.818 177.300 0.105 0.000 1.725 202 P CA 0.313 63.483 63.100 0.116 0.000 0.894 202 P CB -0.575 31.173 31.700 0.080 0.000 1.704 203 I N -2.367 118.291 120.570 0.146 0.000 2.525 203 I HA 0.524 4.694 4.170 -0.000 0.000 0.301 203 I C -1.976 174.201 176.117 0.099 0.000 0.992 203 I CA -3.132 58.240 61.300 0.119 0.000 1.162 203 I CB 1.542 39.633 38.000 0.153 0.000 1.332 203 I HN -0.297 nan 8.210 nan 0.000 0.458 204 P HA 0.218 nan 4.420 nan 0.000 0.235 204 P C -0.939 176.403 177.300 0.070 0.000 1.725 204 P CA 0.168 63.305 63.100 0.061 0.000 0.894 204 P CB -0.033 31.696 31.700 0.048 0.000 1.704 205 K N 0.215 120.670 120.400 0.091 0.000 2.508 205 K HA 0.334 4.654 4.320 -0.000 0.000 0.260 205 K C 1.257 177.920 176.600 0.105 0.000 0.949 205 K CA -0.830 55.516 56.287 0.099 0.000 0.834 205 K CB 2.068 34.642 32.500 0.122 0.000 1.365 205 K HN -0.109 nan 8.250 nan 0.000 0.437 206 R N 0.410 120.964 120.500 0.089 0.000 2.115 206 R HA 0.068 4.408 4.340 -0.000 0.000 0.226 206 R C 1.183 177.560 176.300 0.128 0.000 1.100 206 R CA 1.123 57.275 56.100 0.086 0.000 0.980 206 R CB -0.226 30.098 30.300 0.040 0.000 0.875 206 R HN 0.585 nan 8.270 nan 0.000 0.445 207 I N -4.293 116.369 120.570 0.154 0.000 3.042 207 I HA 0.237 4.407 4.170 -0.000 0.000 0.310 207 I C 0.965 177.268 176.117 0.310 0.000 1.117 207 I CA -0.876 60.569 61.300 0.241 0.000 1.003 207 I CB 2.132 40.254 38.000 0.204 0.000 1.228 207 I HN -0.155 nan 8.210 nan 0.000 0.443 208 H N 2.407 121.646 119.070 0.281 0.000 2.476 208 H HA 0.241 4.797 4.556 -0.000 0.000 0.292 208 H C -0.574 175.020 175.328 0.443 0.000 1.019 208 H CA 1.091 57.340 56.048 0.336 0.000 1.330 208 H CB 0.558 30.569 29.762 0.414 0.000 1.451 208 H HN 0.842 nan 8.280 nan 0.000 0.535 209 H N -1.890 117.479 119.070 0.499 0.000 3.005 209 H HA 0.230 4.786 4.556 -0.000 0.000 0.311 209 H C -1.727 173.959 175.328 0.597 0.000 1.366 209 H CA -0.722 55.613 56.048 0.479 0.000 1.210 209 H CB 0.399 30.453 29.762 0.487 0.000 1.894 209 H HN 0.050 nan 8.280 nan 0.000 0.520 210 F N 1.344 121.575 119.950 0.470 0.000 2.598 210 F HA 0.773 5.300 4.527 -0.000 0.000 0.327 210 F C -0.747 175.185 175.800 0.220 0.000 1.057 210 F CA -1.455 56.742 58.000 0.329 0.000 0.957 210 F CB 2.152 41.341 39.000 0.314 0.000 1.278 210 F HN 0.573 nan 8.300 nan 0.000 0.484 211 M N 3.821 123.409 119.600 -0.020 0.000 2.386 211 M HA 0.572 5.052 4.480 -0.000 0.000 0.293 211 M C -2.488 173.662 176.300 -0.250 0.000 1.120 211 M CA -0.530 54.581 55.300 -0.315 0.000 0.909 211 M CB 2.295 34.555 32.600 -0.567 0.000 1.661 211 M HN 0.877 nan 8.290 nan 0.000 0.452 212 L N 3.249 124.297 121.223 -0.292 0.000 2.329 212 L HA 0.526 4.866 4.340 -0.000 0.000 0.279 212 L C -0.272 176.422 176.870 -0.293 0.000 1.014 212 L CA -0.527 54.155 54.840 -0.264 0.000 0.814 212 L CB 2.058 43.912 42.059 -0.343 0.000 1.257 212 L HN 0.690 nan 8.230 nan 0.000 0.424 213 Q N 2.170 121.901 119.800 -0.116 0.000 2.347 213 Q HA 0.638 4.978 4.340 -0.000 0.000 0.262 213 Q C -0.825 175.184 176.000 0.016 0.000 0.980 213 Q CA -0.561 55.198 55.803 -0.073 0.000 0.867 213 Q CB 2.005 30.726 28.738 -0.028 0.000 1.242 213 Q HN 0.784 nan 8.270 nan 0.000 0.453 214 A N 3.593 126.370 122.820 -0.072 0.000 2.264 214 A HA 0.290 4.610 4.320 -0.000 0.000 0.304 214 A C 0.485 178.147 177.584 0.130 0.000 1.100 214 A CA -0.539 51.460 52.037 -0.064 0.000 0.839 214 A CB 0.540 19.527 19.000 -0.020 0.000 1.121 214 A HN 0.930 nan 8.150 nan 0.000 0.496 215 N N -0.383 118.375 118.700 0.096 0.000 2.270 215 N HA -0.034 4.706 4.740 -0.000 0.000 0.181 215 N C 0.636 176.369 175.510 0.372 0.000 1.016 215 N CA 1.674 54.847 53.050 0.204 0.000 0.870 215 N CB -0.109 38.446 38.487 0.113 0.000 0.979 215 N HN 0.878 nan 8.380 nan 0.000 0.431 216 T N -3.088 111.587 114.554 0.202 0.000 2.901 216 T HA 0.425 4.775 4.350 -0.000 0.000 0.293 216 T C 1.059 175.504 174.700 -0.424 0.000 1.084 216 T CA -0.807 61.211 62.100 -0.136 0.000 1.008 216 T CB 1.640 70.435 68.868 -0.121 0.000 1.170 216 T HN -0.070 nan 8.240 nan 0.000 0.509 217 I N 0.211 120.155 120.570 -1.043 0.000 2.546 217 I HA -0.044 4.126 4.170 -0.000 0.000 0.255 217 I C 1.305 177.203 176.117 -0.366 0.000 1.163 217 I CA 1.416 62.186 61.300 -0.883 0.000 1.457 217 I CB -0.068 37.341 38.000 -0.985 0.000 1.092 217 I HN 0.623 nan 8.210 nan 0.000 0.434 218 D N 1.003 121.225 120.400 -0.297 0.000 2.178 218 D HA -0.171 4.469 4.640 -0.000 0.000 0.202 218 D C 1.694 177.961 176.300 -0.054 0.000 0.974 218 D CA 0.987 54.838 54.000 -0.248 0.000 0.841 218 D CB -0.257 40.435 40.800 -0.179 0.000 0.953 218 D HN 0.397 nan 8.370 nan 0.000 0.478 219 D N 0.233 120.684 120.400 0.085 0.000 2.123 219 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 219 D C 2.293 178.772 176.300 0.298 0.000 0.992 219 D CA 0.604 54.752 54.000 0.247 0.000 0.833 219 D CB -0.095 40.855 40.800 0.250 0.000 0.954 219 D HN 0.094 nan 8.370 nan 0.000 0.455 220 V N 0.990 121.090 119.914 0.310 0.000 2.295 220 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 220 V C 2.612 178.835 176.094 0.215 0.000 1.049 220 V CA 1.999 64.558 62.300 0.432 0.000 1.024 220 V CB -1.124 30.949 31.823 0.416 0.000 0.648 220 V HN 0.214 nan 8.190 nan 0.000 0.447 221 G N -1.310 107.496 108.800 0.009 0.000 2.440 221 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 221 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 221 G C 1.457 176.306 174.900 -0.084 0.000 1.154 221 G CA 1.048 46.074 45.100 -0.124 0.000 0.767 221 G HN 0.489 nan 8.290 nan 0.000 0.552 222 Y N 1.265 121.547 120.300 -0.030 0.000 2.181 222 Y HA 0.050 4.600 4.550 -0.000 0.000 0.288 222 Y C 3.135 178.969 175.900 -0.110 0.000 1.146 222 Y CA 0.542 58.607 58.100 -0.058 0.000 1.164 222 Y CB -0.708 37.718 38.460 -0.056 0.000 0.982 222 Y HN 0.264 nan 8.280 nan 0.000 0.515 223 A N -0.584 122.229 122.820 -0.012 0.000 1.933 223 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 223 A C 2.149 179.610 177.584 -0.206 0.000 1.175 223 A CA 1.362 53.262 52.037 -0.227 0.000 0.628 223 A CB -1.333 17.204 19.000 -0.771 0.000 0.814 223 A HN 0.485 nan 8.150 nan 0.000 0.444 224 F N 1.218 120.868 119.950 -0.500 0.000 2.134 224 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 224 F C 1.695 177.213 175.800 -0.471 0.000 1.097 224 F CA 2.172 59.579 58.000 -0.988 0.000 1.264 224 F CB -0.144 38.308 39.000 -0.914 0.000 1.001 224 F HN 0.231 nan 8.300 nan 0.000 0.479 225 D N -0.074 120.286 120.400 -0.066 0.000 2.117 225 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 225 D C 2.419 178.638 176.300 -0.136 0.000 0.982 225 D CA 1.097 55.066 54.000 -0.053 0.000 0.828 225 D CB -0.286 40.547 40.800 0.055 0.000 0.967 225 D HN 0.299 nan 8.370 nan 0.000 0.464 226 R N -0.059 120.368 120.500 -0.121 0.000 2.073 226 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 226 R C 1.981 178.200 176.300 -0.136 0.000 1.134 226 R CA 0.627 56.660 56.100 -0.111 0.000 0.952 226 R CB -0.269 29.963 30.300 -0.112 0.000 0.850 226 R HN 0.171 nan 8.270 nan 0.000 0.433 227 L N 1.041 122.146 121.223 -0.196 0.000 2.156 227 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 227 L C 1.892 178.622 176.870 -0.233 0.000 1.095 227 L CA 1.668 56.415 54.840 -0.154 0.000 0.770 227 L CB -1.086 40.935 42.059 -0.063 0.000 0.914 227 L HN 0.141 nan 8.230 nan 0.000 0.439 228 D N -0.198 119.957 120.400 -0.408 0.000 2.117 228 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 228 D C 2.130 178.319 176.300 -0.186 0.000 0.982 228 D CA 1.266 55.032 54.000 -0.389 0.000 0.828 228 D CB 0.347 40.834 40.800 -0.521 0.000 0.967 228 D HN 0.195 nan 8.370 nan 0.000 0.464 229 A N 0.233 122.971 122.820 -0.137 0.000 2.019 229 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 229 A C 2.214 179.768 177.584 -0.050 0.000 1.164 229 A CA 1.777 53.772 52.037 -0.071 0.000 0.644 229 A CB -0.656 18.315 19.000 -0.049 0.000 0.805 229 A HN 0.292 nan 8.150 nan 0.000 0.449 230 A N -1.687 121.103 122.820 -0.050 0.000 2.238 230 A HA 0.412 4.732 4.320 -0.000 0.000 0.208 230 A C 1.733 179.296 177.584 -0.035 0.000 1.177 230 A CA 1.127 53.155 52.037 -0.016 0.000 0.804 230 A CB -0.923 18.093 19.000 0.026 0.000 0.823 230 A HN 1.860 nan 8.150 nan 0.000 0.482 231 G N -0.501 108.262 108.800 -0.062 0.000 2.176 231 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 231 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 231 G C 0.749 175.614 174.900 -0.060 0.000 1.024 231 G CA 0.584 45.647 45.100 -0.061 0.000 0.755 231 G HN 0.577 nan 8.290 nan 0.000 0.507 232 R N -0.850 119.611 120.500 -0.065 0.000 2.334 232 R HA 0.255 4.595 4.340 -0.000 0.000 0.212 232 R C 1.133 177.421 176.300 -0.019 0.000 0.897 232 R CA -0.348 55.729 56.100 -0.039 0.000 1.056 232 R CB 0.421 30.720 30.300 -0.001 0.000 1.046 232 R HN 0.386 nan 8.270 nan 0.000 0.513 233 I N 2.208 122.731 120.570 -0.079 0.000 2.683 233 I HA -0.084 4.086 4.170 -0.000 0.000 0.286 233 I C 1.470 177.615 176.117 0.047 0.000 1.175 233 I CA 1.173 62.447 61.300 -0.042 0.000 1.429 233 I CB 0.827 38.679 38.000 -0.247 0.000 1.371 233 I HN 0.216 nan 8.210 nan 0.000 0.569 234 T N 0.392 115.024 114.554 0.131 0.000 2.986 234 T HA 0.160 4.510 4.350 -0.000 0.000 0.264 234 T C 0.576 175.364 174.700 0.146 0.000 0.964 234 T CA -0.239 61.923 62.100 0.104 0.000 0.895 234 T CB 0.422 69.335 68.868 0.075 0.000 1.163 234 T HN 0.467 nan 8.240 nan 0.000 0.517 235 S N 0.507 116.367 115.700 0.266 0.000 2.548 235 S HA 0.692 5.162 4.470 -0.000 0.000 0.276 235 S C -1.275 173.609 174.600 0.472 0.000 1.129 235 S CA -0.711 57.676 58.200 0.313 0.000 0.931 235 S CB 1.036 64.422 63.200 0.310 0.000 1.068 235 S HN 0.207 nan 8.310 nan 0.000 0.480 236 L N 3.326 124.789 121.223 0.400 0.000 2.453 236 L HA 0.470 4.810 4.340 -0.000 0.000 0.261 236 L C -0.009 177.099 176.870 0.397 0.000 1.179 236 L CA -0.285 54.783 54.840 0.379 0.000 0.813 236 L CB 0.108 42.300 42.059 0.222 0.000 1.110 236 L HN 0.604 nan 8.230 nan 0.000 0.466 237 L N 1.339 122.681 121.223 0.198 0.000 2.573 237 L HA 0.360 4.700 4.340 -0.000 0.000 0.290 237 L C 0.644 177.521 176.870 0.012 0.000 1.247 237 L CA 0.870 55.805 54.840 0.157 0.000 0.876 237 L CB -0.278 41.787 42.059 0.009 0.000 1.123 237 L HN 0.766 nan 8.230 nan 0.000 0.505 238 G N 3.205 111.740 108.800 -0.443 0.000 2.548 238 G HA2 0.617 4.577 3.960 -0.000 0.000 0.301 238 G HA3 0.617 4.577 3.960 -0.000 0.000 0.301 238 G C -1.581 172.390 174.900 -1.548 0.000 1.349 238 G CA -0.841 43.511 45.100 -1.246 0.000 0.792 238 G HN 0.564 nan 8.290 nan 0.000 0.481 239 R N -0.271 119.246 120.500 -1.638 0.000 2.538 239 R HA 0.494 4.834 4.340 -0.000 0.000 0.292 239 R C -0.872 175.022 176.300 -0.678 0.000 1.008 239 R CA -0.679 54.758 56.100 -1.104 0.000 0.896 239 R CB 0.999 30.505 30.300 -1.324 0.000 1.187 239 R HN 0.754 nan 8.270 nan 0.000 0.440 240 H N 0.720 119.651 119.070 -0.233 0.000 2.771 240 H HA 0.014 4.570 4.556 -0.000 0.000 0.364 240 H C 1.140 176.329 175.328 -0.232 0.000 1.133 240 H CA 1.001 56.962 56.048 -0.144 0.000 1.423 240 H CB 1.494 31.204 29.762 -0.087 0.000 1.425 240 H HN 0.763 nan 8.280 nan 0.000 0.606 241 T N -0.781 113.718 114.554 -0.091 0.000 2.851 241 T HA -0.187 4.163 4.350 -0.000 0.000 0.262 241 T C 1.646 176.078 174.700 -0.447 0.000 1.043 241 T CA 1.142 63.112 62.100 -0.216 0.000 1.140 241 T CB -0.057 68.691 68.868 -0.200 0.000 0.872 241 T HN 0.697 nan 8.240 nan 0.000 0.446 242 N N 2.826 121.121 118.700 -0.676 0.000 2.220 242 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 242 N C 1.337 176.462 175.510 -0.642 0.000 1.023 242 N CA 1.650 54.254 53.050 -0.744 0.000 0.856 242 N CB -0.669 37.315 38.487 -0.838 0.000 0.997 242 N HN 0.592 nan 8.380 nan 0.000 0.429 243 D N -1.472 118.485 120.400 -0.739 0.000 2.379 243 D HA 0.034 4.674 4.640 -0.000 0.000 0.208 243 D C 0.038 176.189 176.300 -0.249 0.000 1.065 243 D CA -0.027 53.570 54.000 -0.672 0.000 0.848 243 D CB -0.272 40.181 40.800 -0.578 0.000 0.949 243 D HN 0.209 nan 8.370 nan 0.000 0.509 244 Q N -0.431 119.262 119.800 -0.179 0.000 2.480 244 Q HA -0.150 4.190 4.340 -0.000 0.000 0.265 244 Q C -0.615 175.317 176.000 -0.114 0.000 1.072 244 Q CA 1.066 56.795 55.803 -0.124 0.000 1.018 244 Q CB -2.350 26.331 28.738 -0.095 0.000 1.433 244 Q HN 0.241 nan 8.270 nan 0.000 0.513 245 T N 0.277 114.808 114.554 -0.038 0.000 2.901 245 T HA 0.376 4.726 4.350 -0.000 0.000 0.301 245 T C -0.044 174.627 174.700 -0.049 0.000 1.012 245 T CA -0.224 61.870 62.100 -0.010 0.000 1.135 245 T CB 0.413 69.371 68.868 0.149 0.000 0.936 245 T HN 0.274 nan 8.240 nan 0.000 0.539 246 L N 4.534 125.753 121.223 -0.006 0.000 2.265 246 L HA 0.598 4.938 4.340 -0.000 0.000 0.289 246 L C 0.020 176.969 176.870 0.131 0.000 1.033 246 L CA 0.075 54.919 54.840 0.006 0.000 0.814 246 L CB 0.498 42.733 42.059 0.292 0.000 1.203 246 L HN 0.880 nan 8.230 nan 0.000 0.423 247 S N 3.227 118.981 115.700 0.090 0.000 2.757 247 S HA 0.706 5.176 4.470 -0.000 0.000 0.285 247 S C -0.910 173.917 174.600 0.377 0.000 1.196 247 S CA -0.790 57.520 58.200 0.183 0.000 0.856 247 S CB 1.588 64.781 63.200 -0.010 0.000 1.212 247 S HN 0.550 nan 8.310 nan 0.000 0.516 248 F N -1.460 118.600 119.950 0.183 0.000 2.643 248 F HA 0.898 5.425 4.527 -0.000 0.000 0.314 248 F C -2.016 173.800 175.800 0.027 0.000 1.096 248 F CA -1.420 56.742 58.000 0.270 0.000 0.953 248 F CB 0.655 39.920 39.000 0.443 0.000 1.345 248 F HN 0.626 nan 8.300 nan 0.000 0.468 249 Y N 1.002 121.396 120.300 0.156 0.000 2.485 249 Y HA 0.843 5.393 4.550 -0.000 0.000 0.345 249 Y C -0.008 175.980 175.900 0.146 0.000 0.998 249 Y CA -0.822 57.260 58.100 -0.030 0.000 1.059 249 Y CB 2.172 40.594 38.460 -0.063 0.000 1.234 249 Y HN 1.039 nan 8.280 nan 0.000 0.461 250 A N 1.188 124.126 122.820 0.196 0.000 2.556 250 A HA 0.566 4.886 4.320 -0.000 0.000 0.294 250 A C -1.599 176.034 177.584 0.082 0.000 1.091 250 A CA -0.902 51.246 52.037 0.184 0.000 0.704 250 A CB 1.233 20.390 19.000 0.262 0.000 1.300 250 A HN 0.624 nan 8.150 nan 0.000 0.406 251 D N 1.102 121.508 120.400 0.010 0.000 2.350 251 D HA 0.417 5.057 4.640 -0.000 0.000 0.249 251 D C 0.130 176.249 176.300 -0.301 0.000 1.119 251 D CA 0.766 54.707 54.000 -0.099 0.000 0.886 251 D CB 1.528 42.264 40.800 -0.106 0.000 1.195 251 D HN 0.410 nan 8.370 nan 0.000 0.437 252 T N 1.721 116.027 114.554 -0.413 0.000 2.874 252 T HA 0.255 4.605 4.350 -0.000 0.000 0.281 252 T C -1.659 172.532 174.700 -0.848 0.000 0.994 252 T CA -1.765 59.758 62.100 -0.963 0.000 1.015 252 T CB 1.127 69.729 68.868 -0.443 0.000 1.028 252 T HN 0.093 nan 8.240 nan 0.000 0.523 253 P HA 0.135 nan 4.420 nan 0.000 0.239 253 P C -0.502 176.707 177.300 -0.150 0.000 1.184 253 P CA 0.464 63.185 63.100 -0.633 0.000 0.760 253 P CB 0.301 31.517 31.700 -0.807 0.000 0.884 254 S N 0.856 116.563 115.700 0.013 0.000 2.433 254 S HA 0.387 4.857 4.470 -0.000 0.000 0.310 254 S C -2.454 172.189 174.600 0.071 0.000 1.097 254 S CA -1.374 56.940 58.200 0.190 0.000 1.103 254 S CB 0.670 64.103 63.200 0.387 0.000 0.992 254 S HN -0.066 nan 8.310 nan 0.000 0.469 255 P HA 0.116 nan 4.420 nan 0.000 0.265 255 P C 0.572 177.894 177.300 0.037 0.000 1.187 255 P CA 0.440 63.551 63.100 0.019 0.000 0.766 255 P CB 0.189 31.902 31.700 0.022 0.000 0.820 256 M N -1.147 118.461 119.600 0.013 0.000 2.880 256 M HA -0.278 4.202 4.480 -0.000 0.000 0.173 256 M C 0.298 176.604 176.300 0.010 0.000 0.657 256 M CA 1.095 56.403 55.300 0.012 0.000 0.661 256 M CB -1.423 31.198 32.600 0.035 0.000 2.393 256 M HN 0.354 nan 8.290 nan 0.000 0.280 257 I N 0.994 121.599 120.570 0.059 0.000 2.392 257 I HA 0.518 4.688 4.170 -0.000 0.000 0.295 257 I C 0.008 176.178 176.117 0.088 0.000 0.985 257 I CA 0.011 61.383 61.300 0.121 0.000 1.221 257 I CB 1.314 39.474 38.000 0.267 0.000 1.366 257 I HN 0.091 nan 8.210 nan 0.000 0.467 258 E N 5.136 125.397 120.200 0.101 0.000 2.339 258 E HA 0.714 5.063 4.350 -0.000 0.000 0.262 258 E C -1.301 175.382 176.600 0.139 0.000 0.934 258 E CA -1.181 55.273 56.400 0.090 0.000 0.802 258 E CB 2.330 32.059 29.700 0.048 0.000 1.275 258 E HN 0.514 nan 8.360 nan 0.000 0.427 259 V N -0.926 118.974 119.914 -0.024 0.000 2.919 259 V HA 0.541 4.660 4.120 -0.000 0.000 0.316 259 V C -0.393 175.491 176.094 -0.350 0.000 1.077 259 V CA -0.861 61.230 62.300 -0.348 0.000 0.977 259 V CB 1.702 33.305 31.823 -0.367 0.000 1.039 259 V HN 0.710 nan 8.190 nan 0.000 0.441 260 E N 1.289 121.173 120.200 -0.526 0.000 2.241 260 E HA 0.484 4.834 4.350 -0.000 0.000 0.263 260 E C -2.291 173.996 176.600 -0.522 0.000 0.882 260 E CA -0.573 55.376 56.400 -0.752 0.000 0.769 260 E CB 1.976 31.158 29.700 -0.863 0.000 1.185 260 E HN 0.640 nan 8.360 nan 0.000 0.415 261 F N 3.319 122.809 119.950 -0.766 0.000 2.426 261 F HA 0.663 5.190 4.527 -0.000 0.000 0.348 261 F C 0.149 175.787 175.800 -0.270 0.000 1.124 261 F CA 0.011 57.741 58.000 -0.450 0.000 1.008 261 F CB 1.525 40.236 39.000 -0.482 0.000 1.139 261 F HN 0.529 nan 8.300 nan 0.000 0.452 262 G N 4.415 113.137 108.800 -0.129 0.000 2.798 262 G HA2 0.527 4.487 3.960 -0.000 0.000 0.286 262 G HA3 0.527 4.487 3.960 -0.000 0.000 0.286 262 G C -2.309 172.694 174.900 0.172 0.000 1.389 262 G CA -0.647 44.493 45.100 0.065 0.000 0.894 262 G HN 0.708 nan 8.290 nan 0.000 0.488 263 W N -1.043 120.262 121.300 0.008 0.000 3.137 263 W HA 0.468 5.128 4.660 -0.000 0.000 0.324 263 W C 0.545 177.074 176.519 0.018 0.000 1.253 263 W CA -0.434 56.920 57.345 0.016 0.000 1.183 263 W CB 0.903 30.394 29.460 0.053 0.000 1.424 263 W HN 1.927 nan 8.180 nan 0.000 0.566 264 G N 3.177 111.189 108.800 -1.313 0.000 2.341 264 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.292 264 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.292 264 G C -1.903 172.629 174.900 -0.613 0.000 1.021 264 G CA 0.067 44.328 45.100 -1.399 0.000 0.905 264 G HN 0.455 nan 8.290 nan 0.000 0.508 265 P HA 0.300 nan 4.420 nan 0.000 0.274 265 P C 0.480 177.688 177.300 -0.153 0.000 1.231 265 P CA -0.524 62.462 63.100 -0.191 0.000 0.790 265 P CB 0.727 32.367 31.700 -0.099 0.000 0.951 266 R N 0.340 120.783 120.500 -0.095 0.000 2.531 266 R HA 0.495 4.835 4.340 -0.000 0.000 0.273 266 R C -0.156 176.145 176.300 0.003 0.000 1.070 266 R CA -0.496 55.587 56.100 -0.029 0.000 1.112 266 R CB -0.233 30.089 30.300 0.038 0.000 1.049 266 R HN 0.461 nan 8.270 nan 0.000 0.508 267 T N -0.754 113.806 114.554 0.010 0.000 2.929 267 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 267 T C 0.722 175.407 174.700 -0.025 0.000 1.014 267 T CA -0.820 61.260 62.100 -0.033 0.000 1.051 267 T CB 1.563 70.402 68.868 -0.048 0.000 1.028 267 T HN 0.591 nan 8.240 nan 0.000 0.485 273 T N 2.366 116.498 114.554 -0.703 0.000 2.848 273 T HA 0.543 4.893 4.350 -0.000 0.000 0.285 273 T C -0.934 173.530 174.700 -0.393 0.000 0.995 273 T CA -0.337 61.532 62.100 -0.386 0.000 0.970 273 T CB 1.452 70.159 68.868 -0.269 0.000 0.976 273 T HN 0.322 nan 8.240 nan 0.000 0.441 274 V N 3.922 123.824 119.914 -0.020 0.000 2.540 274 V HA 0.559 4.679 4.120 -0.000 0.000 0.297 274 V C 0.943 177.024 176.094 -0.021 0.000 1.024 274 V CA 0.376 62.735 62.300 0.099 0.000 1.105 274 V CB -0.146 31.750 31.823 0.121 0.000 0.938 274 V HN 1.209 nan 8.190 nan 0.000 0.482 275 A N 5.776 128.592 122.820 -0.006 0.000 2.486 275 A HA 0.918 5.238 4.320 -0.000 0.000 0.289 275 A C -0.471 177.025 177.584 -0.147 0.000 1.176 275 A CA -0.963 50.999 52.037 -0.125 0.000 0.757 275 A CB 1.749 20.621 19.000 -0.214 0.000 1.337 275 A HN 0.718 nan 8.150 nan 0.000 0.423 276 R N 0.632 120.967 120.500 -0.274 0.000 2.561 276 R HA 0.511 4.851 4.340 -0.000 0.000 0.297 276 R C -1.417 174.645 176.300 -0.396 0.000 0.969 276 R CA -0.490 55.475 56.100 -0.225 0.000 0.879 276 R CB 0.996 31.235 30.300 -0.102 0.000 1.178 276 R HN 0.950 nan 8.270 nan 0.000 0.445 277 H N 1.296 120.371 119.070 0.007 0.000 2.529 277 H HA 0.197 4.753 4.556 -0.000 0.000 0.348 277 H C 0.354 175.696 175.328 0.023 0.000 1.152 277 H CA -0.494 55.559 56.048 0.008 0.000 1.202 277 H CB 2.379 32.136 29.762 -0.008 0.000 1.562 277 H HN 0.718 nan 8.280 nan 0.000 0.515 278 S N 1.949 117.726 115.700 0.128 0.000 2.503 278 S HA 0.169 4.639 4.470 -0.000 0.000 0.215 278 S C 0.835 175.498 174.600 0.104 0.000 1.003 278 S CA -0.172 58.084 58.200 0.093 0.000 0.910 278 S CB 0.680 63.917 63.200 0.062 0.000 0.790 278 S HN 0.412 nan 8.310 nan 0.000 0.514 279 R N 1.002 121.575 120.500 0.122 0.000 2.854 279 R HA 0.442 4.781 4.340 -0.000 0.000 0.271 279 R C 0.616 176.985 176.300 0.115 0.000 0.994 279 R CA 0.193 56.359 56.100 0.110 0.000 0.945 279 R CB 1.011 31.369 30.300 0.097 0.000 1.194 279 R HN 0.341 nan 8.270 nan 0.000 0.476 280 T N -2.505 112.129 114.554 0.133 0.000 3.054 280 T HA 0.211 4.561 4.350 -0.000 0.000 0.259 280 T C 0.815 175.663 174.700 0.247 0.000 1.092 280 T CA 0.208 62.413 62.100 0.174 0.000 1.121 280 T CB 0.322 69.332 68.868 0.236 0.000 0.912 280 T HN 0.552 nan 8.240 nan 0.000 0.489 281 A N 0.985 123.903 122.820 0.164 0.000 2.318 281 A HA 0.772 5.092 4.320 -0.000 0.000 0.324 281 A C 1.002 178.597 177.584 0.020 0.000 1.170 281 A CA -0.835 51.251 52.037 0.081 0.000 0.810 281 A CB 1.093 20.156 19.000 0.104 0.000 1.198 281 A HN 0.300 nan 8.150 nan 0.000 0.484 282 M N 2.549 122.104 119.600 -0.076 0.000 2.123 282 M HA 0.126 4.606 4.480 -0.000 0.000 0.263 282 M C 0.191 176.570 176.300 0.133 0.000 1.069 282 M CA 1.473 56.768 55.300 -0.008 0.000 1.133 282 M CB 0.035 32.572 32.600 -0.105 0.000 1.356 282 M HN 0.815 nan 8.290 nan 0.000 0.415 283 W N -1.638 119.630 121.300 -0.053 0.000 3.146 283 W HA 0.492 5.152 4.660 -0.000 0.000 0.319 283 W C -0.200 176.250 176.519 -0.116 0.000 1.258 283 W CA -0.673 56.638 57.345 -0.058 0.000 1.189 283 W CB -0.281 29.148 29.460 -0.052 0.000 1.412 283 W HN 0.468 nan 8.180 nan 0.000 0.567 284 G N 1.198 110.211 108.800 0.354 0.000 2.525 284 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 284 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 284 G C 0.050 175.011 174.900 0.101 0.000 1.238 284 G CA 0.977 46.201 45.100 0.207 0.000 0.926 284 G HN 1.624 nan 8.290 nan 0.000 0.574 285 H N -0.308 118.805 119.070 0.071 0.000 2.861 285 H HA -0.139 4.417 4.556 -0.000 0.000 0.289 285 H C 1.223 176.603 175.328 0.086 0.000 1.176 285 H CA 1.729 57.821 56.048 0.073 0.000 1.146 285 H CB -1.191 28.570 29.762 -0.000 0.000 1.330 285 H HN 0.868 nan 8.280 nan 0.000 0.379 286 K N 1.105 121.631 120.400 0.209 0.000 2.489 286 K HA 0.141 4.461 4.320 -0.000 0.000 0.278 286 K C 0.468 177.149 176.600 0.135 0.000 1.000 286 K CA 0.325 56.699 56.287 0.145 0.000 1.012 286 K CB 0.522 33.095 32.500 0.121 0.000 0.903 286 K HN 0.172 nan 8.250 nan 0.000 0.485 287 S N 2.746 118.499 115.700 0.089 0.000 2.528 287 S HA 0.224 4.694 4.470 -0.000 0.000 0.277 287 S C -0.264 174.378 174.600 0.070 0.000 1.297 287 S CA -0.840 57.400 58.200 0.066 0.000 1.052 287 S CB 0.621 63.839 63.200 0.029 0.000 0.917 287 S HN 0.395 nan 8.310 nan 0.000 0.492 288 V N 0.000 119.959 119.914 0.075 0.000 2.409 288 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 288 V CA 0.000 62.340 62.300 0.067 0.000 1.235 288 V CB 0.000 31.878 31.823 0.093 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556