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 1zov_1_B DATA FIRST_RESID 2 DATA SEQUENCE THFDVIVVGA GSMGMAAGYY LAKQGVKTLL VDSFDPPHTN GSHHGDTRII DATA SEQUENCE RHAYGEGREY VPFALRAQEL WYELEKETHH KIFTQTGVLV YGPKGGSAFV DATA SEQUENCE SETMEAANIH SLEHELFEGK QLTDRWAGVE VPDNYEAIFE PNSGVLFSEN DATA SEQUENCE CIQAYRELAE AHGATVLTYT PVEDFEVTED LVTIKTAKGS YTANKLVVSM DATA SEQUENCE GAWNSKLLSK LDVEIPLQPY RQVVGFFECD EAKYSNNAHY PAFMVEVENG DATA SEQUENCE IYYGFPSFGG SGLKIGYHSY GQQIDPDTIN REFGAYPEDE ANLRKFLEQY DATA SEQUENCE MPGANGELKK GAVCMYTKTP DEHFVIDLHP KYSNVAIAAG FSGHGFKFSS DATA SEQUENCE VVGETLAQLA TTGKTEHDIS IFSLNRDALK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.757 174.700 0.095 0.000 1.109 2 T CA 0.000 62.124 62.100 0.040 0.000 1.349 2 T CB 0.000 68.934 68.868 0.110 0.000 0.612 3 H N 4.411 123.334 119.070 -0.245 0.000 2.524 3 H HA 0.745 5.293 4.556 -0.013 0.000 0.353 3 H C -1.354 173.687 175.328 -0.478 0.000 1.136 3 H CA -0.650 55.297 56.048 -0.168 0.000 1.193 3 H CB 1.018 30.722 29.762 -0.096 0.000 1.558 3 H HN 0.509 nan 8.280 nan 0.000 0.515 4 F N 1.489 121.182 119.950 -0.430 0.000 2.640 4 F HA 0.105 4.622 4.527 -0.016 0.000 0.324 4 F C 1.161 176.687 175.800 -0.457 0.000 1.077 4 F CA -0.801 56.996 58.000 -0.337 0.000 0.965 4 F CB 1.153 40.073 39.000 -0.133 0.000 1.351 4 F HN 0.506 nan 8.300 nan 0.000 0.487 5 D N -0.075 120.302 120.400 -0.037 0.000 2.120 5 D HA 0.041 4.667 4.640 -0.023 0.000 0.202 5 D C -0.315 175.991 176.300 0.010 0.000 0.972 5 D CA 1.437 55.413 54.000 -0.041 0.000 0.837 5 D CB 0.422 41.217 40.800 -0.009 0.000 0.989 5 D HN 0.053 nan 8.370 nan 0.000 0.469 6 V N 1.070 121.005 119.914 0.035 0.000 2.760 6 V HA 0.385 4.491 4.120 -0.023 0.000 0.309 6 V C -0.228 175.848 176.094 -0.031 0.000 1.077 6 V CA -0.812 61.494 62.300 0.010 0.000 0.910 6 V CB 2.395 34.215 31.823 -0.004 0.000 1.008 6 V HN -0.074 nan 8.190 nan 0.000 0.424 7 I N 3.793 124.345 120.570 -0.030 0.000 2.404 7 I HA 0.525 4.682 4.170 -0.023 0.000 0.293 7 I C -0.722 175.365 176.117 -0.050 0.000 0.992 7 I CA -0.857 60.388 61.300 -0.091 0.000 1.149 7 I CB 2.126 40.103 38.000 -0.037 0.000 1.315 7 I HN 0.295 nan 8.210 nan 0.000 0.446 8 V N 7.183 127.047 119.914 -0.083 0.000 2.384 8 V HA 0.306 4.412 4.120 -0.023 0.000 0.287 8 V C -0.089 175.987 176.094 -0.030 0.000 1.020 8 V CA -0.690 61.587 62.300 -0.038 0.000 0.850 8 V CB 1.718 33.512 31.823 -0.049 0.000 0.987 8 V HN 0.364 nan 8.190 nan 0.000 0.436 9 V N 4.100 124.036 119.914 0.036 0.000 2.333 9 V HA 0.816 4.922 4.120 -0.023 0.000 0.274 9 V C 0.669 176.801 176.094 0.063 0.000 1.028 9 V CA 0.289 62.624 62.300 0.059 0.000 0.851 9 V CB 0.799 32.745 31.823 0.204 0.000 1.000 9 V HN 1.255 nan 8.190 nan 0.000 0.456 10 G N 4.395 113.205 108.800 0.017 0.000 2.860 10 G HA2 0.201 4.148 3.960 -0.023 0.000 0.547 10 G HA3 0.201 4.148 3.960 -0.023 0.000 0.547 10 G C -0.117 174.812 174.900 0.049 0.000 1.103 10 G CA -0.285 44.844 45.100 0.049 0.000 1.126 10 G HN 1.464 nan 8.290 nan 0.000 0.490 11 A N 1.583 124.425 122.820 0.037 0.000 3.282 11 A HA 0.788 5.094 4.320 -0.023 0.000 0.287 11 A C 1.379 179.006 177.584 0.072 0.000 1.366 11 A CA 1.085 53.138 52.037 0.026 0.000 1.069 11 A CB -0.159 18.831 19.000 -0.016 0.000 1.109 11 A HN 1.896 nan 8.150 nan 0.000 0.638 12 G N -0.246 108.626 108.800 0.119 0.000 3.022 12 G HA2 0.336 4.282 3.960 -0.023 0.000 0.157 12 G HA3 0.336 4.282 3.960 -0.023 0.000 0.157 12 G C 1.236 176.170 174.900 0.056 0.000 1.468 12 G CA 0.676 45.861 45.100 0.143 0.000 1.058 12 G HN 0.321 nan 8.290 nan 0.000 0.581 13 S N 0.110 115.887 115.700 0.128 0.000 2.351 13 S HA -0.154 4.302 4.470 -0.023 0.000 0.220 13 S C 2.466 176.996 174.600 -0.116 0.000 1.035 13 S CA 1.774 60.005 58.200 0.052 0.000 1.031 13 S CB -0.282 62.963 63.200 0.076 0.000 0.928 13 S HN 0.321 nan 8.310 nan 0.000 0.433 14 M N 0.946 120.457 119.600 -0.149 0.000 2.193 14 M HA 0.135 4.601 4.480 -0.023 0.000 0.265 14 M C 2.561 178.804 176.300 -0.095 0.000 1.071 14 M CA 1.404 56.597 55.300 -0.179 0.000 1.140 14 M CB -2.161 30.331 32.600 -0.181 0.000 1.369 14 M HN 0.433 nan 8.290 nan 0.000 0.423 15 G N -0.100 108.678 108.800 -0.036 0.000 2.402 15 G HA2 -0.204 3.742 3.960 -0.023 0.000 0.216 15 G HA3 -0.204 3.742 3.960 -0.023 0.000 0.216 15 G C 1.601 176.467 174.900 -0.057 0.000 1.162 15 G CA 0.770 45.855 45.100 -0.025 0.000 0.777 15 G HN 0.315 nan 8.290 nan 0.000 0.539 16 M N 1.363 120.929 119.600 -0.057 0.000 2.175 16 M HA 0.260 4.726 4.480 -0.023 0.000 0.264 16 M C 2.674 178.839 176.300 -0.225 0.000 1.063 16 M CA 1.352 56.613 55.300 -0.065 0.000 1.119 16 M CB -0.373 32.234 32.600 0.011 0.000 1.377 16 M HN 0.230 nan 8.290 nan 0.000 0.415 17 A N -0.209 122.374 122.820 -0.396 0.000 1.883 17 A HA -0.058 4.249 4.320 -0.023 0.000 0.217 17 A C 2.376 179.771 177.584 -0.315 0.000 1.186 17 A CA 2.227 53.769 52.037 -0.825 0.000 0.624 17 A CB -1.511 17.136 19.000 -0.588 0.000 0.822 17 A HN 0.598 nan 8.150 nan 0.000 0.444 18 A N -0.560 122.188 122.820 -0.120 0.000 1.917 18 A HA 0.034 4.340 4.320 -0.023 0.000 0.219 18 A C 2.449 180.013 177.584 -0.032 0.000 1.182 18 A CA 2.189 54.220 52.037 -0.011 0.000 0.633 18 A CB -1.488 17.501 19.000 -0.018 0.000 0.819 18 A HN 0.818 nan 8.150 nan 0.000 0.448 19 G N -1.916 106.842 108.800 -0.070 0.000 2.418 19 G HA2 -0.261 3.685 3.960 -0.023 0.000 0.217 19 G HA3 -0.261 3.685 3.960 -0.023 0.000 0.217 19 G C 1.558 176.434 174.900 -0.041 0.000 1.158 19 G CA 1.235 46.304 45.100 -0.051 0.000 0.771 19 G HN 0.663 nan 8.290 nan 0.000 0.545 20 Y N 0.338 120.497 120.300 -0.234 0.000 2.145 20 Y HA -0.179 4.357 4.550 -0.023 0.000 0.286 20 Y C 2.596 178.319 175.900 -0.296 0.000 1.145 20 Y CA 1.734 59.678 58.100 -0.260 0.000 1.148 20 Y CB -0.197 38.026 38.460 -0.396 0.000 0.981 20 Y HN 0.261 nan 8.280 nan 0.000 0.507 21 Y N -0.030 120.104 120.300 -0.277 0.000 2.352 21 Y HA -0.204 4.332 4.550 -0.023 0.000 0.292 21 Y C 2.206 177.946 175.900 -0.267 0.000 1.136 21 Y CA 1.145 59.040 58.100 -0.342 0.000 1.227 21 Y CB -0.270 38.079 38.460 -0.184 0.000 0.991 21 Y HN 0.167 nan 8.280 nan 0.000 0.545 22 L N -0.886 120.290 121.223 -0.078 0.000 2.023 22 L HA -0.156 4.171 4.340 -0.023 0.000 0.205 22 L C 2.712 179.508 176.870 -0.123 0.000 1.073 22 L CA 1.057 55.851 54.840 -0.076 0.000 0.745 22 L CB -0.803 41.230 42.059 -0.043 0.000 0.900 22 L HN 0.182 nan 8.230 nan 0.000 0.435 23 A N 0.985 123.727 122.820 -0.129 0.000 1.933 23 A HA -0.229 4.078 4.320 -0.023 0.000 0.218 23 A C 2.279 179.696 177.584 -0.278 0.000 1.175 23 A CA 1.950 53.927 52.037 -0.100 0.000 0.628 23 A CB -0.517 18.497 19.000 0.024 0.000 0.814 23 A HN 0.534 nan 8.150 nan 0.000 0.444 24 K N 0.244 120.329 120.400 -0.525 0.000 2.283 24 K HA -0.170 4.136 4.320 -0.023 0.000 0.202 24 K C 1.536 177.829 176.600 -0.511 0.000 1.048 24 K CA 1.424 57.151 56.287 -0.933 0.000 0.948 24 K CB -0.263 31.678 32.500 -0.932 0.000 0.742 24 K HN 0.709 nan 8.250 nan 0.000 0.458 25 Q N -0.024 119.598 119.800 -0.297 0.000 2.246 25 Q HA 0.217 4.543 4.340 -0.023 0.000 0.202 25 Q C 0.447 176.375 176.000 -0.120 0.000 0.883 25 Q CA 0.177 55.877 55.803 -0.172 0.000 0.952 25 Q CB 0.564 29.233 28.738 -0.115 0.000 1.078 25 Q HN 0.392 nan 8.270 nan 0.000 0.493 26 G N 0.452 109.175 108.800 -0.128 0.000 2.132 26 G HA2 -0.230 3.716 3.960 -0.023 0.000 0.234 26 G HA3 -0.230 3.716 3.960 -0.023 0.000 0.234 26 G C -0.030 174.849 174.900 -0.036 0.000 0.989 26 G CA 0.035 45.096 45.100 -0.066 0.000 0.676 26 G HN 0.260 nan 8.290 nan 0.000 0.522 27 V N 1.094 120.983 119.914 -0.042 0.000 2.530 27 V HA 0.306 4.413 4.120 -0.023 0.000 0.282 27 V C 1.082 177.183 176.094 0.011 0.000 1.048 27 V CA -0.289 62.001 62.300 -0.017 0.000 0.997 27 V CB 1.652 33.461 31.823 -0.023 0.000 0.987 27 V HN 0.334 nan 8.190 nan 0.000 0.477 28 K N 4.029 124.450 120.400 0.036 0.000 2.338 28 K HA 0.300 4.607 4.320 -0.023 0.000 0.290 28 K C 0.036 176.733 176.600 0.162 0.000 1.069 28 K CA -0.083 56.265 56.287 0.102 0.000 0.941 28 K CB 0.377 32.926 32.500 0.082 0.000 1.023 28 K HN 0.960 nan 8.250 nan 0.000 0.477 29 T N 1.732 116.360 114.554 0.122 0.000 2.876 29 T HA 0.462 4.798 4.350 -0.023 0.000 0.289 29 T C -0.949 173.591 174.700 -0.267 0.000 1.014 29 T CA -1.085 60.993 62.100 -0.036 0.000 0.986 29 T CB 1.457 70.294 68.868 -0.052 0.000 1.021 29 T HN 0.354 nan 8.240 nan 0.000 0.458 30 L N 2.989 123.847 121.223 -0.608 0.000 2.333 30 L HA 0.737 5.063 4.340 -0.023 0.000 0.280 30 L C -1.568 175.041 176.870 -0.436 0.000 1.004 30 L CA -0.916 53.422 54.840 -0.837 0.000 0.820 30 L CB 1.144 42.278 42.059 -1.541 0.000 1.247 30 L HN 0.775 nan 8.230 nan 0.000 0.416 31 L N 5.823 126.858 121.223 -0.314 0.000 2.322 31 L HA 0.715 5.041 4.340 -0.023 0.000 0.281 31 L C -0.834 175.902 176.870 -0.224 0.000 1.014 31 L CA -0.587 54.130 54.840 -0.206 0.000 0.815 31 L CB 1.941 43.923 42.059 -0.128 0.000 1.247 31 L HN 0.345 nan 8.230 nan 0.000 0.421 32 V N 1.691 121.487 119.914 -0.197 0.000 2.540 32 V HA 0.511 4.617 4.120 -0.023 0.000 0.302 32 V C -1.027 174.967 176.094 -0.167 0.000 1.035 32 V CA -0.560 61.614 62.300 -0.210 0.000 0.873 32 V CB 2.008 33.690 31.823 -0.237 0.000 0.992 32 V HN 0.711 nan 8.190 nan 0.000 0.428 33 D N 1.649 121.931 120.400 -0.197 0.000 2.732 33 D HA 0.447 5.073 4.640 -0.023 0.000 0.229 33 D C 0.777 176.845 176.300 -0.387 0.000 1.152 33 D CA -0.344 53.517 54.000 -0.232 0.000 0.854 33 D CB 2.541 43.242 40.800 -0.165 0.000 1.590 33 D HN 0.354 nan 8.370 nan 0.000 0.468 34 S N 1.157 116.516 115.700 -0.568 0.000 2.447 34 S HA 0.056 4.512 4.470 -0.023 0.000 0.233 34 S C 0.120 173.935 174.600 -1.308 0.000 1.006 34 S CA 0.881 58.515 58.200 -0.944 0.000 0.957 34 S CB -0.041 62.370 63.200 -1.315 0.000 0.773 34 S HN 0.363 nan 8.310 nan 0.000 0.507 35 F N 0.198 119.722 119.950 -0.710 0.000 3.141 35 F HA 0.515 5.029 4.527 -0.022 0.000 0.346 35 F C -0.386 174.788 175.800 -1.042 0.000 1.368 35 F CA -1.451 55.865 58.000 -1.140 0.000 1.063 35 F CB 0.298 38.594 39.000 -1.174 0.000 1.593 35 F HN -0.258 nan 8.300 nan 0.000 0.482 36 D N 1.095 121.132 120.400 -0.606 0.000 2.404 36 D HA 0.382 5.008 4.640 -0.023 0.000 0.267 36 D C -2.909 173.419 176.300 0.046 0.000 1.194 36 D CA -2.300 51.548 54.000 -0.254 0.000 0.910 36 D CB 0.794 41.516 40.800 -0.130 0.000 1.090 36 D HN -0.076 nan 8.370 nan 0.000 0.511 37 P HA 0.302 nan 4.420 nan 0.000 0.275 37 P C -2.564 174.786 177.300 0.084 0.000 1.227 37 P CA -1.349 61.916 63.100 0.275 0.000 0.781 37 P CB 0.273 32.085 31.700 0.187 0.000 0.906 38 P HA 0.173 nan 4.420 nan 0.000 0.278 38 P C -0.682 176.753 177.300 0.224 0.000 1.238 38 P CA 0.355 63.490 63.100 0.059 0.000 0.794 38 P CB 0.795 32.461 31.700 -0.056 0.000 0.955 39 H N -0.731 118.530 119.070 0.318 0.000 2.959 39 H HA 0.392 4.934 4.556 -0.023 0.000 0.296 39 H C -0.328 174.899 175.328 -0.168 0.000 1.421 39 H CA -0.630 55.437 56.048 0.031 0.000 1.206 39 H CB 0.660 30.402 29.762 -0.034 0.000 1.891 39 H HN 0.335 nan 8.280 nan 0.000 0.573 40 T N -1.863 112.501 114.554 -0.317 0.000 3.214 40 T HA 0.181 4.517 4.350 -0.023 0.000 0.264 40 T C 0.103 174.334 174.700 -0.781 0.000 1.012 40 T CA -0.501 61.042 62.100 -0.928 0.000 0.901 40 T CB -0.438 68.078 68.868 -0.588 0.000 1.070 40 T HN 0.480 nan 8.240 nan 0.000 0.561 41 N N 0.663 119.176 118.700 -0.311 0.000 2.250 41 N HA 0.230 4.956 4.740 -0.023 0.000 0.190 41 N C 1.147 176.752 175.510 0.157 0.000 1.116 41 N CA 0.297 53.256 53.050 -0.151 0.000 0.881 41 N CB 0.938 39.040 38.487 -0.642 0.000 1.006 41 N HN 0.589 nan 8.380 nan 0.000 0.491 42 G N 0.003 108.824 108.800 0.035 0.000 3.310 42 G HA2 0.238 4.184 3.960 -0.023 0.000 0.176 42 G HA3 0.238 4.184 3.960 -0.023 0.000 0.176 42 G C 0.315 175.263 174.900 0.081 0.000 1.307 42 G CA -0.074 45.137 45.100 0.185 0.000 0.935 42 G HN 0.094 nan 8.290 nan 0.000 0.628 43 S N -0.251 115.459 115.700 0.017 0.000 2.629 43 S HA 0.150 4.606 4.470 -0.023 0.000 0.236 43 S C 0.860 175.491 174.600 0.052 0.000 1.010 43 S CA 0.105 58.355 58.200 0.083 0.000 0.981 43 S CB 0.096 63.401 63.200 0.175 0.000 0.919 43 S HN 0.734 nan 8.310 nan 0.000 0.514 44 H N -0.115 119.024 119.070 0.114 0.000 2.755 44 H HA 0.369 4.911 4.556 -0.023 0.000 0.273 44 H C 0.472 175.736 175.328 -0.108 0.000 1.055 44 H CA -0.552 55.489 56.048 -0.011 0.000 1.191 44 H CB -0.627 29.178 29.762 0.071 0.000 1.536 44 H HN 0.587 nan 8.280 nan 0.000 0.529 45 H N -1.794 117.198 119.070 -0.130 0.000 2.580 45 H HA 0.621 5.164 4.556 -0.023 0.000 0.324 45 H C 1.232 176.514 175.328 -0.076 0.000 1.436 45 H CA -0.816 55.182 56.048 -0.083 0.000 1.464 45 H CB 0.776 30.476 29.762 -0.104 0.000 1.752 45 H HN 0.187 nan 8.280 nan 0.000 0.726 46 G N -0.377 108.373 108.800 -0.083 0.000 2.144 46 G HA2 -0.286 3.660 3.960 -0.023 0.000 0.218 46 G HA3 -0.286 3.660 3.960 -0.023 0.000 0.218 46 G C 0.207 175.087 174.900 -0.034 0.000 0.988 46 G CA 0.401 45.469 45.100 -0.053 0.000 0.659 46 G HN 0.825 nan 8.290 nan 0.000 0.522 47 D N -1.621 118.737 120.400 -0.069 0.000 3.164 47 D HA -0.200 4.427 4.640 -0.023 0.000 0.194 47 D C 0.971 177.138 176.300 -0.221 0.000 1.437 47 D CA 3.173 57.128 54.000 -0.075 0.000 2.125 47 D CB -1.717 39.100 40.800 0.029 0.000 1.321 47 D HN 1.728 nan 8.370 nan 0.000 0.465 48 T N -1.503 112.801 114.554 -0.417 0.000 2.906 48 T HA 0.819 5.155 4.350 -0.023 0.000 0.295 48 T C -0.556 173.796 174.700 -0.580 0.000 1.061 48 T CA -1.005 60.699 62.100 -0.660 0.000 1.000 48 T CB 3.393 71.680 68.868 -0.969 0.000 1.103 48 T HN 0.070 nan 8.240 nan 0.000 0.486 49 R N 1.139 121.432 120.500 -0.345 0.000 2.651 49 R HA 0.515 4.841 4.340 -0.023 0.000 0.278 49 R C -0.856 175.526 176.300 0.136 0.000 1.010 49 R CA -0.822 55.252 56.100 -0.044 0.000 0.896 49 R CB 2.162 32.313 30.300 -0.249 0.000 1.211 49 R HN 0.757 nan 8.270 nan 0.000 0.456 50 I N 3.062 123.716 120.570 0.141 0.000 2.474 50 I HA 0.296 4.452 4.170 -0.023 0.000 0.287 50 I C 0.617 176.725 176.117 -0.015 0.000 1.048 50 I CA -0.371 60.914 61.300 -0.025 0.000 1.383 50 I CB 0.964 38.836 38.000 -0.212 0.000 1.412 50 I HN 0.401 nan 8.210 nan 0.000 0.531 51 I N 7.030 127.593 120.570 -0.013 0.000 2.354 51 I HA 0.408 4.564 4.170 -0.023 0.000 0.292 51 I C -0.427 175.654 176.117 -0.059 0.000 0.989 51 I CA -0.383 60.908 61.300 -0.015 0.000 1.188 51 I CB 0.460 38.458 38.000 -0.004 0.000 1.342 51 I HN 0.591 nan 8.210 nan 0.000 0.457 52 R N 5.467 125.965 120.500 -0.002 0.000 2.732 52 R HA 0.473 4.799 4.340 -0.023 0.000 0.278 52 R C -0.170 176.198 176.300 0.113 0.000 0.976 52 R CA -0.720 55.367 56.100 -0.021 0.000 0.963 52 R CB 1.370 31.737 30.300 0.112 0.000 1.150 52 R HN 0.653 nan 8.270 nan 0.000 0.478 53 H N 0.472 119.612 119.070 0.117 0.000 2.348 53 H HA 0.223 4.765 4.556 -0.023 0.000 0.313 53 H C 0.248 175.675 175.328 0.166 0.000 1.051 53 H CA 0.323 56.428 56.048 0.095 0.000 1.420 53 H CB -0.276 29.517 29.762 0.052 0.000 1.484 53 H HN 0.609 nan 8.280 nan 0.000 0.609 54 A N 1.242 124.218 122.820 0.259 0.000 2.491 54 A HA 0.160 4.466 4.320 -0.023 0.000 0.261 54 A C -1.037 176.658 177.584 0.186 0.000 1.101 54 A CA 0.282 52.436 52.037 0.196 0.000 0.772 54 A CB -0.959 18.095 19.000 0.091 0.000 1.043 54 A HN 0.460 nan 8.150 nan 0.000 0.501 55 Y N 2.395 122.717 120.300 0.035 0.000 2.388 55 Y HA 0.432 4.968 4.550 -0.023 0.000 0.328 55 Y C 1.368 177.217 175.900 -0.085 0.000 0.963 55 Y CA -0.055 58.057 58.100 0.021 0.000 1.240 55 Y CB 1.539 40.105 38.460 0.177 0.000 1.118 55 Y HN 0.747 nan 8.280 nan 0.000 0.484 56 G N 2.590 111.039 108.800 -0.584 0.000 2.471 56 G HA2 -0.184 3.762 3.960 -0.023 0.000 0.219 56 G HA3 -0.184 3.762 3.960 -0.023 0.000 0.219 56 G C 0.982 175.731 174.900 -0.252 0.000 1.125 56 G CA 0.517 45.181 45.100 -0.727 0.000 0.775 56 G HN 0.634 nan 8.290 nan 0.000 0.548 57 E N -0.427 119.611 120.200 -0.270 0.000 2.347 57 E HA 0.348 4.685 4.350 -0.023 0.000 0.196 57 E C 1.032 177.743 176.600 0.186 0.000 1.008 57 E CA 0.733 57.073 56.400 -0.101 0.000 0.852 57 E CB 0.284 29.741 29.700 -0.405 0.000 0.783 57 E HN 0.391 nan 8.360 nan 0.000 0.505 58 G N 0.182 109.149 108.800 0.279 0.000 2.226 58 G HA2 -0.025 3.921 3.960 -0.023 0.000 0.257 58 G HA3 -0.025 3.921 3.960 -0.023 0.000 0.257 58 G C 0.035 175.186 174.900 0.418 0.000 1.732 58 G CA -0.460 44.853 45.100 0.355 0.000 0.914 58 G HN 0.092 nan 8.290 nan 0.000 0.742 59 R N 1.288 121.939 120.500 0.251 0.000 2.170 59 R HA -0.147 4.179 4.340 -0.023 0.000 0.242 59 R C 1.784 178.237 176.300 0.255 0.000 1.145 59 R CA 1.890 58.148 56.100 0.264 0.000 0.984 59 R CB -0.244 30.153 30.300 0.162 0.000 0.869 59 R HN 0.607 nan 8.270 nan 0.000 0.455 60 E N 0.948 121.227 120.200 0.132 0.000 2.333 60 E HA -0.220 4.117 4.350 -0.023 0.000 0.198 60 E C 1.005 177.535 176.600 -0.117 0.000 1.007 60 E CA 1.120 57.486 56.400 -0.058 0.000 0.845 60 E CB -0.494 29.052 29.700 -0.256 0.000 0.766 60 E HN 0.606 nan 8.360 nan 0.000 0.507 61 Y N 0.820 121.141 120.300 0.034 0.000 2.519 61 Y HA -0.013 4.523 4.550 -0.023 0.000 0.287 61 Y C 2.480 178.432 175.900 0.087 0.000 1.128 61 Y CA 0.425 58.540 58.100 0.024 0.000 1.282 61 Y CB 0.233 38.669 38.460 -0.039 0.000 1.027 61 Y HN -0.123 nan 8.280 nan 0.000 0.551 62 V N 0.981 121.012 119.914 0.195 0.000 2.332 62 V HA -0.237 3.870 4.120 -0.023 0.000 0.248 62 V C -0.457 175.587 176.094 -0.084 0.000 1.055 62 V CA 1.881 64.181 62.300 0.001 0.000 1.038 62 V CB -1.662 29.996 31.823 -0.276 0.000 0.651 62 V HN 0.283 nan 8.190 nan 0.000 0.450 63 P HA -0.166 nan 4.420 nan 0.000 0.215 63 P C 1.738 179.120 177.300 0.137 0.000 1.153 63 P CA 1.395 64.500 63.100 0.008 0.000 0.853 63 P CB -0.140 31.593 31.700 0.056 0.000 0.788 64 F N 0.542 120.510 119.950 0.029 0.000 2.126 64 F HA -0.174 4.339 4.527 -0.023 0.000 0.299 64 F C 2.322 178.255 175.800 0.221 0.000 1.096 64 F CA 1.368 59.430 58.000 0.103 0.000 1.255 64 F CB -1.167 37.924 39.000 0.151 0.000 0.997 64 F HN -0.136 nan 8.300 nan 0.000 0.479 65 A N -0.221 122.828 122.820 0.382 0.000 1.930 65 A HA -0.108 4.199 4.320 -0.023 0.000 0.217 65 A C 2.317 179.853 177.584 -0.081 0.000 1.175 65 A CA 1.482 53.558 52.037 0.066 0.000 0.627 65 A CB -1.018 17.996 19.000 0.023 0.000 0.815 65 A HN 0.412 nan 8.150 nan 0.000 0.443 66 L N -1.177 119.979 121.223 -0.111 0.000 2.056 66 L HA -0.144 4.182 4.340 -0.023 0.000 0.207 66 L C 2.735 179.507 176.870 -0.163 0.000 1.078 66 L CA 1.556 56.262 54.840 -0.223 0.000 0.749 66 L CB -0.388 41.556 42.059 -0.193 0.000 0.901 66 L HN 0.354 nan 8.230 nan 0.000 0.433 67 R N 0.836 121.264 120.500 -0.120 0.000 2.096 67 R HA -0.110 4.216 4.340 -0.023 0.000 0.235 67 R C 2.180 178.336 176.300 -0.240 0.000 1.127 67 R CA 1.652 57.669 56.100 -0.140 0.000 0.968 67 R CB -0.673 29.550 30.300 -0.129 0.000 0.861 67 R HN 0.297 nan 8.270 nan 0.000 0.440 68 A N 0.128 122.768 122.820 -0.299 0.000 1.908 68 A HA -0.236 4.070 4.320 -0.023 0.000 0.218 68 A C 2.128 179.501 177.584 -0.350 0.000 1.181 68 A CA 1.741 53.528 52.037 -0.417 0.000 0.627 68 A CB -0.719 18.089 19.000 -0.320 0.000 0.818 68 A HN 0.483 nan 8.150 nan 0.000 0.445 69 Q N 0.070 119.779 119.800 -0.153 0.000 2.096 69 Q HA -0.212 4.114 4.340 -0.023 0.000 0.204 69 Q C 1.946 177.839 176.000 -0.178 0.000 0.982 69 Q CA 2.336 58.055 55.803 -0.141 0.000 0.850 69 Q CB -0.377 28.223 28.738 -0.232 0.000 0.901 69 Q HN 0.774 nan 8.270 nan 0.000 0.422 70 E N -0.604 119.544 120.200 -0.086 0.000 2.077 70 E HA -0.187 4.150 4.350 -0.023 0.000 0.193 70 E C 1.846 178.460 176.600 0.023 0.000 0.989 70 E CA 1.235 57.662 56.400 0.045 0.000 0.800 70 E CB -0.168 29.540 29.700 0.013 0.000 0.746 70 E HN 0.481 nan 8.360 nan 0.000 0.452 71 L N -0.654 120.494 121.223 -0.125 0.000 2.141 71 L HA -0.112 4.214 4.340 -0.023 0.000 0.209 71 L C 2.163 178.969 176.870 -0.108 0.000 1.094 71 L CA 0.883 55.644 54.840 -0.133 0.000 0.763 71 L CB -0.393 41.487 42.059 -0.300 0.000 0.908 71 L HN 0.327 nan 8.230 nan 0.000 0.437 72 W N -1.380 119.866 121.300 -0.091 0.000 2.388 72 W HA -0.194 4.453 4.660 -0.023 0.000 0.294 72 W C 2.413 178.865 176.519 -0.112 0.000 1.212 72 W CA 0.082 57.332 57.345 -0.158 0.000 1.271 72 W CB -0.298 28.965 29.460 -0.327 0.000 1.126 72 W HN 0.038 nan 8.180 nan 0.000 0.535 73 Y N 0.769 121.154 120.300 0.141 0.000 2.242 73 Y HA -0.197 4.339 4.550 -0.023 0.000 0.291 73 Y C 2.211 178.171 175.900 0.100 0.000 1.137 73 Y CA 1.303 59.460 58.100 0.096 0.000 1.181 73 Y CB -1.041 37.444 38.460 0.042 0.000 0.989 73 Y HN 0.081 nan 8.280 nan 0.000 0.527 74 E N -0.512 119.834 120.200 0.245 0.000 2.077 74 E HA -0.218 4.118 4.350 -0.023 0.000 0.193 74 E C 2.082 178.779 176.600 0.161 0.000 0.989 74 E CA 1.230 57.742 56.400 0.185 0.000 0.800 74 E CB -0.405 29.399 29.700 0.174 0.000 0.746 74 E HN 0.280 nan 8.360 nan 0.000 0.452 75 L N 1.529 122.837 121.223 0.141 0.000 2.093 75 L HA -0.178 4.148 4.340 -0.023 0.000 0.208 75 L C 2.237 179.146 176.870 0.066 0.000 1.085 75 L CA 1.816 56.683 54.840 0.044 0.000 0.755 75 L CB -0.287 41.749 42.059 -0.038 0.000 0.904 75 L HN -0.017 nan 8.230 nan 0.000 0.435 76 E N -0.044 120.243 120.200 0.146 0.000 2.130 76 E HA -0.266 4.070 4.350 -0.023 0.000 0.196 76 E C 2.076 178.747 176.600 0.119 0.000 0.998 76 E CA 1.707 58.198 56.400 0.151 0.000 0.806 76 E CB -0.092 29.757 29.700 0.248 0.000 0.738 76 E HN 0.482 nan 8.360 nan 0.000 0.459 77 K N -0.191 120.285 120.400 0.127 0.000 2.366 77 K HA -0.035 4.271 4.320 -0.023 0.000 0.198 77 K C 1.744 178.394 176.600 0.083 0.000 1.044 77 K CA 0.825 57.174 56.287 0.103 0.000 0.973 77 K CB 0.168 32.733 32.500 0.107 0.000 0.767 77 K HN 0.130 nan 8.250 nan 0.000 0.475 78 E N 0.057 120.302 120.200 0.075 0.000 2.318 78 E HA -0.016 4.320 4.350 -0.023 0.000 0.193 78 E C 0.669 177.297 176.600 0.048 0.000 0.998 78 E CA 0.577 57.017 56.400 0.067 0.000 0.859 78 E CB 0.649 30.389 29.700 0.068 0.000 0.812 78 E HN 0.050 nan 8.360 nan 0.000 0.492 79 T N -0.612 113.962 114.554 0.032 0.000 2.930 79 T HA 0.183 4.519 4.350 -0.023 0.000 0.290 79 T C 0.722 175.432 174.700 0.017 0.000 1.052 79 T CA -0.702 61.414 62.100 0.028 0.000 1.017 79 T CB 1.164 70.023 68.868 -0.015 0.000 1.137 79 T HN 0.140 nan 8.240 nan 0.000 0.511 80 H N 1.022 119.999 119.070 -0.154 0.000 2.563 80 H HA 0.202 4.744 4.556 -0.023 0.000 0.264 80 H C 0.051 175.241 175.328 -0.230 0.000 0.957 80 H CA 0.005 55.939 56.048 -0.191 0.000 1.173 80 H CB -0.605 29.017 29.762 -0.233 0.000 1.420 80 H HN 0.576 nan 8.280 nan 0.000 0.551 81 H N 1.472 120.214 119.070 -0.547 0.000 2.652 81 H HA 0.202 4.744 4.556 -0.023 0.000 0.349 81 H C 0.150 175.350 175.328 -0.213 0.000 1.099 81 H CA -0.404 55.402 56.048 -0.403 0.000 1.417 81 H CB 1.162 30.697 29.762 -0.379 0.000 1.457 81 H HN 0.022 nan 8.280 nan 0.000 0.568 82 K N 2.547 122.889 120.400 -0.097 0.000 2.379 82 K HA 0.029 4.335 4.320 -0.023 0.000 0.284 82 K C 0.015 176.622 176.600 0.011 0.000 1.044 82 K CA 0.163 56.379 56.287 -0.118 0.000 0.974 82 K CB 0.225 32.496 32.500 -0.381 0.000 0.962 82 K HN 0.512 nan 8.250 nan 0.000 0.474 83 I N 3.425 124.074 120.570 0.131 0.000 3.194 83 I HA 0.192 4.348 4.170 -0.023 0.000 0.271 83 I C 0.119 176.383 176.117 0.245 0.000 1.150 83 I CA 0.391 61.784 61.300 0.154 0.000 1.440 83 I CB -0.446 37.623 38.000 0.116 0.000 1.276 83 I HN 0.538 nan 8.210 nan 0.000 0.457 84 F N 0.615 120.625 119.950 0.100 0.000 2.581 84 F HA 0.538 5.051 4.527 -0.023 0.000 0.311 84 F C -0.461 175.421 175.800 0.137 0.000 1.113 84 F CA -0.546 57.454 58.000 -0.001 0.000 0.935 84 F CB 1.792 40.728 39.000 -0.107 0.000 1.232 84 F HN -0.258 nan 8.300 nan 0.000 0.445 85 T N 4.621 118.742 114.554 -0.722 0.000 2.861 85 T HA 0.235 4.571 4.350 -0.023 0.000 0.287 85 T C -1.034 173.079 174.700 -0.978 0.000 1.003 85 T CA -0.445 61.321 62.100 -0.557 0.000 0.977 85 T CB 1.480 70.338 68.868 -0.017 0.000 0.996 85 T HN 0.797 nan 8.240 nan 0.000 0.448 86 Q N 3.298 122.772 119.800 -0.543 0.000 3.027 86 Q HA 0.174 4.500 4.340 -0.023 0.000 0.260 86 Q C 1.365 177.380 176.000 0.026 0.000 1.379 86 Q CA -0.222 55.444 55.803 -0.228 0.000 1.038 86 Q CB -0.099 28.748 28.738 0.182 0.000 1.578 86 Q HN 0.942 nan 8.270 nan 0.000 0.571 87 T N -1.457 113.102 114.554 0.009 0.000 3.007 87 T HA 0.128 4.464 4.350 -0.023 0.000 0.270 87 T C 0.994 175.832 174.700 0.230 0.000 1.107 87 T CA 0.391 62.580 62.100 0.148 0.000 1.118 87 T CB -0.175 68.773 68.868 0.133 0.000 0.889 87 T HN 0.665 nan 8.240 nan 0.000 0.506 88 G N 0.087 108.970 108.800 0.138 0.000 2.819 88 G HA2 0.001 3.947 3.960 -0.023 0.000 0.682 88 G HA3 0.001 3.947 3.960 -0.023 0.000 0.682 88 G C -0.797 174.135 174.900 0.054 0.000 1.481 88 G CA -0.555 44.558 45.100 0.023 0.000 0.904 88 G HN 0.930 nan 8.290 nan 0.000 0.563 89 V N 1.356 121.225 119.914 -0.075 0.000 2.577 89 V HA 0.632 4.738 4.120 -0.023 0.000 0.303 89 V C 0.091 176.271 176.094 0.142 0.000 1.042 89 V CA -0.703 61.600 62.300 0.005 0.000 0.872 89 V CB 1.570 33.349 31.823 -0.072 0.000 0.998 89 V HN 1.095 nan 8.190 nan 0.000 0.423 90 L N 6.416 127.738 121.223 0.166 0.000 2.289 90 L HA 0.760 5.086 4.340 -0.023 0.000 0.285 90 L C -0.567 176.373 176.870 0.117 0.000 1.049 90 L CA 0.192 55.144 54.840 0.188 0.000 0.804 90 L CB 1.591 43.591 42.059 -0.099 0.000 1.195 90 L HN 0.461 nan 8.230 nan 0.000 0.428 91 V N 6.751 126.762 119.914 0.162 0.000 2.487 91 V HA 0.563 4.669 4.120 -0.023 0.000 0.298 91 V C -0.836 175.384 176.094 0.210 0.000 1.028 91 V CA -0.472 61.903 62.300 0.125 0.000 0.860 91 V CB 1.251 33.131 31.823 0.095 0.000 0.991 91 V HN 0.798 nan 8.190 nan 0.000 0.427 92 Y N 2.379 122.786 120.300 0.178 0.000 2.625 92 Y HA 1.009 5.545 4.550 -0.023 0.000 0.338 92 Y C -0.104 175.854 175.900 0.095 0.000 1.123 92 Y CA -0.558 57.636 58.100 0.157 0.000 1.046 92 Y CB 2.198 40.781 38.460 0.205 0.000 1.299 92 Y HN 0.865 nan 8.280 nan 0.000 0.464 93 G N 0.218 109.177 108.800 0.264 0.000 2.441 93 G HA2 0.498 4.445 3.960 -0.023 0.000 0.294 93 G HA3 0.498 4.445 3.960 -0.023 0.000 0.294 93 G C -3.565 170.881 174.900 -0.756 0.000 1.393 93 G CA -1.600 43.382 45.100 -0.196 0.000 0.796 93 G HN 0.428 nan 8.290 nan 0.000 0.494 94 P HA 0.163 nan 4.420 nan 0.000 0.268 94 P C -0.265 176.917 177.300 -0.197 0.000 1.204 94 P CA -0.017 62.714 63.100 -0.616 0.000 0.768 94 P CB 0.694 32.225 31.700 -0.281 0.000 0.842 95 K N 2.148 122.512 120.400 -0.060 0.000 2.472 95 K HA 0.172 4.478 4.320 -0.023 0.000 0.280 95 K C 1.333 177.933 176.600 0.001 0.000 1.028 95 K CA 1.106 57.394 56.287 0.002 0.000 1.045 95 K CB -0.576 31.951 32.500 0.045 0.000 0.902 95 K HN 0.808 nan 8.250 nan 0.000 0.478 96 G N 2.584 111.386 108.800 0.003 0.000 2.184 96 G HA2 -0.267 3.680 3.960 -0.023 0.000 0.264 96 G HA3 -0.267 3.680 3.960 -0.023 0.000 0.264 96 G C 0.546 175.448 174.900 0.005 0.000 0.975 96 G CA 0.340 45.445 45.100 0.008 0.000 0.642 96 G HN 0.809 nan 8.290 nan 0.000 0.536 97 G N -0.873 107.922 108.800 -0.008 0.000 3.519 97 G HA2 0.502 4.449 3.960 -0.023 0.000 0.269 97 G HA3 0.502 4.449 3.960 -0.023 0.000 0.269 97 G C 0.109 175.010 174.900 0.002 0.000 1.028 97 G CA 1.346 46.444 45.100 -0.003 0.000 0.809 97 G HN 1.349 nan 8.290 nan 0.000 0.521 98 S N -0.190 115.515 115.700 0.007 0.000 2.779 98 S HA 0.578 5.034 4.470 -0.023 0.000 0.293 98 S C 1.134 175.764 174.600 0.049 0.000 1.150 98 S CA 0.323 58.546 58.200 0.038 0.000 1.057 98 S CB 1.206 64.437 63.200 0.051 0.000 1.021 98 S HN 0.398 nan 8.310 nan 0.000 0.485 99 A N 4.487 127.342 122.820 0.058 0.000 1.933 99 A HA 0.042 4.348 4.320 -0.023 0.000 0.218 99 A C 1.616 179.232 177.584 0.054 0.000 1.175 99 A CA 1.433 53.498 52.037 0.047 0.000 0.628 99 A CB -0.848 18.181 19.000 0.049 0.000 0.814 99 A HN 0.970 nan 8.150 nan 0.000 0.444 100 F N 0.487 120.404 119.950 -0.055 0.000 2.102 100 F HA -0.157 4.356 4.527 -0.023 0.000 0.298 100 F C 2.185 177.941 175.800 -0.073 0.000 1.105 100 F CA 2.056 60.003 58.000 -0.087 0.000 1.239 100 F CB -0.092 38.839 39.000 -0.116 0.000 0.991 100 F HN 0.037 nan 8.300 nan 0.000 0.474 101 V N -0.532 119.368 119.914 -0.023 0.000 2.358 101 V HA -0.251 3.856 4.120 -0.023 0.000 0.246 101 V C 2.415 178.433 176.094 -0.128 0.000 1.047 101 V CA 1.973 64.214 62.300 -0.098 0.000 1.035 101 V CB -0.839 31.007 31.823 0.038 0.000 0.658 101 V HN 0.341 nan 8.190 nan 0.000 0.452 102 S N -0.188 115.469 115.700 -0.072 0.000 2.370 102 S HA -0.260 4.196 4.470 -0.023 0.000 0.226 102 S C 2.033 176.578 174.600 -0.092 0.000 1.033 102 S CA 1.890 60.053 58.200 -0.062 0.000 1.011 102 S CB -0.273 62.910 63.200 -0.027 0.000 0.852 102 S HN 0.673 nan 8.310 nan 0.000 0.457 103 E N 1.017 121.142 120.200 -0.125 0.000 2.152 103 E HA -0.055 4.282 4.350 -0.023 0.000 0.192 103 E C 1.981 178.483 176.600 -0.162 0.000 0.983 103 E CA 1.277 57.607 56.400 -0.116 0.000 0.818 103 E CB -0.502 29.142 29.700 -0.094 0.000 0.758 103 E HN 0.377 nan 8.360 nan 0.000 0.467 104 T N 0.482 114.855 114.554 -0.301 0.000 2.708 104 T HA -0.166 4.170 4.350 -0.023 0.000 0.266 104 T C 1.837 176.435 174.700 -0.170 0.000 1.037 104 T CA 1.758 63.686 62.100 -0.287 0.000 1.146 104 T CB -0.221 68.389 68.868 -0.431 0.000 0.865 104 T HN 0.201 nan 8.240 nan 0.000 0.435 105 M N 0.514 120.016 119.600 -0.163 0.000 2.117 105 M HA -0.102 4.365 4.480 -0.023 0.000 0.262 105 M C 2.472 178.692 176.300 -0.134 0.000 1.065 105 M CA 1.469 56.670 55.300 -0.166 0.000 1.114 105 M CB -0.271 32.263 32.600 -0.109 0.000 1.361 105 M HN 0.101 nan 8.290 nan 0.000 0.408 106 E N 0.514 120.664 120.200 -0.083 0.000 2.107 106 E HA -0.055 4.282 4.350 -0.023 0.000 0.191 106 E C 1.843 178.427 176.600 -0.027 0.000 0.982 106 E CA 1.484 57.855 56.400 -0.049 0.000 0.809 106 E CB -0.123 29.557 29.700 -0.034 0.000 0.756 106 E HN 0.395 nan 8.360 nan 0.000 0.459 107 A N 0.706 123.526 122.820 0.000 0.000 1.902 107 A HA -0.066 4.240 4.320 -0.023 0.000 0.217 107 A C 2.405 180.063 177.584 0.124 0.000 1.181 107 A CA 1.965 54.061 52.037 0.098 0.000 0.623 107 A CB -0.912 18.181 19.000 0.155 0.000 0.818 107 A HN 0.350 nan 8.150 nan 0.000 0.443 108 A N -0.051 122.789 122.820 0.034 0.000 1.930 108 A HA -0.158 4.148 4.320 -0.023 0.000 0.217 108 A C 1.952 179.594 177.584 0.097 0.000 1.175 108 A CA 1.727 53.796 52.037 0.052 0.000 0.627 108 A CB -0.514 18.392 19.000 -0.156 0.000 0.815 108 A HN 0.532 nan 8.150 nan 0.000 0.443 109 N N 0.107 118.823 118.700 0.027 0.000 2.135 109 N HA -0.027 4.699 4.740 -0.023 0.000 0.186 109 N C 1.632 177.153 175.510 0.018 0.000 1.027 109 N CA 1.324 54.412 53.050 0.063 0.000 0.849 109 N CB -0.424 38.082 38.487 0.031 0.000 1.002 109 N HN 0.519 nan 8.380 nan 0.000 0.425 110 I N 0.550 121.089 120.570 -0.051 0.000 2.264 110 I HA -0.251 3.905 4.170 -0.023 0.000 0.248 110 I C 1.242 177.192 176.117 -0.278 0.000 1.111 110 I CA 1.203 62.395 61.300 -0.181 0.000 1.382 110 I CB -0.168 37.673 38.000 -0.266 0.000 1.060 110 I HN 0.256 nan 8.210 nan 0.000 0.418 111 H N 0.116 119.223 119.070 0.062 0.000 2.529 111 H HA 0.238 4.781 4.556 -0.023 0.000 0.277 111 H C 0.719 176.093 175.328 0.077 0.000 1.004 111 H CA 0.110 56.199 56.048 0.068 0.000 1.167 111 H CB 0.381 30.191 29.762 0.081 0.000 1.445 111 H HN 0.145 nan 8.280 nan 0.000 0.554 112 S N 0.862 116.648 115.700 0.142 0.000 3.631 112 S HA -0.170 4.286 4.470 -0.023 0.000 0.366 112 S C 0.357 175.050 174.600 0.154 0.000 0.993 112 S CA 0.099 58.376 58.200 0.129 0.000 1.167 112 S CB -1.823 61.430 63.200 0.087 0.000 0.909 112 S HN 0.330 nan 8.310 nan 0.000 0.478 113 L N 0.989 122.339 121.223 0.211 0.000 2.334 113 L HA 0.386 4.712 4.340 -0.023 0.000 0.277 113 L C 0.921 177.925 176.870 0.224 0.000 1.075 113 L CA -0.447 54.520 54.840 0.211 0.000 0.804 113 L CB 0.735 42.935 42.059 0.234 0.000 1.174 113 L HN 0.309 nan 8.230 nan 0.000 0.438 114 E N 2.528 122.813 120.200 0.141 0.000 2.465 114 E HA 0.053 4.389 4.350 -0.023 0.000 0.260 114 E C -1.095 175.586 176.600 0.136 0.000 0.980 114 E CA 0.222 56.665 56.400 0.072 0.000 0.927 114 E CB 0.333 30.073 29.700 0.066 0.000 0.934 114 E HN 0.635 nan 8.360 nan 0.000 0.459 115 H N 0.988 120.096 119.070 0.064 0.000 3.014 115 H HA 0.483 5.025 4.556 -0.023 0.000 0.337 115 H C -1.473 173.916 175.328 0.101 0.000 1.320 115 H CA -1.086 55.009 56.048 0.079 0.000 1.128 115 H CB 0.856 30.663 29.762 0.076 0.000 1.862 115 H HN 0.361 nan 8.280 nan 0.000 0.536 116 E N 1.227 121.614 120.200 0.311 0.000 2.293 116 E HA 0.486 4.822 4.350 -0.023 0.000 0.270 116 E C -0.999 175.676 176.600 0.125 0.000 0.879 116 E CA -0.932 55.542 56.400 0.123 0.000 0.756 116 E CB 2.868 32.622 29.700 0.090 0.000 1.208 116 E HN 0.402 nan 8.360 nan 0.000 0.428 117 L N 2.676 123.834 121.223 -0.109 0.000 2.325 117 L HA 0.612 4.938 4.340 -0.023 0.000 0.278 117 L C -0.895 175.758 176.870 -0.361 0.000 1.023 117 L CA -0.708 54.111 54.840 -0.035 0.000 0.811 117 L CB 0.521 42.615 42.059 0.057 0.000 1.249 117 L HN 0.466 nan 8.230 nan 0.000 0.431 118 F N 0.045 120.093 119.950 0.163 0.000 2.613 118 F HA 0.548 5.062 4.527 -0.023 0.000 0.314 118 F C -0.195 175.673 175.800 0.113 0.000 1.075 118 F CA -0.748 57.327 58.000 0.125 0.000 0.945 118 F CB 2.023 41.110 39.000 0.145 0.000 1.310 118 F HN 0.340 nan 8.300 nan 0.000 0.467 119 E N 0.066 120.430 120.200 0.272 0.000 2.272 119 E HA 0.526 4.862 4.350 -0.023 0.000 0.269 119 E C 0.356 177.042 176.600 0.144 0.000 0.877 119 E CA -0.237 56.274 56.400 0.185 0.000 0.755 119 E CB 2.229 32.005 29.700 0.125 0.000 1.192 119 E HN 0.812 nan 8.360 nan 0.000 0.422 120 G N 3.157 112.026 108.800 0.114 0.000 2.690 120 G HA2 -0.475 3.471 3.960 -0.023 0.000 0.334 120 G HA3 -0.475 3.471 3.960 -0.023 0.000 0.334 120 G C 1.042 175.951 174.900 0.016 0.000 1.250 120 G CA 1.045 46.173 45.100 0.047 0.000 0.994 120 G HN 0.603 nan 8.290 nan 0.000 0.549 121 K N 0.675 121.080 120.400 0.008 0.000 2.211 121 K HA -0.041 4.265 4.320 -0.023 0.000 0.203 121 K C 2.756 179.362 176.600 0.011 0.000 1.050 121 K CA 1.704 57.985 56.287 -0.010 0.000 0.945 121 K CB -0.246 32.246 32.500 -0.013 0.000 0.732 121 K HN 0.673 nan 8.250 nan 0.000 0.451 122 Q N 0.253 120.091 119.800 0.063 0.000 2.152 122 Q HA -0.212 4.114 4.340 -0.023 0.000 0.206 122 Q C 1.985 178.037 176.000 0.086 0.000 0.985 122 Q CA 1.158 57.036 55.803 0.125 0.000 0.863 122 Q CB -0.115 28.766 28.738 0.239 0.000 0.904 122 Q HN 0.209 nan 8.270 nan 0.000 0.422 123 L N 0.305 121.543 121.223 0.025 0.000 2.017 123 L HA -0.167 4.159 4.340 -0.023 0.000 0.208 123 L C 2.151 178.974 176.870 -0.078 0.000 1.073 123 L CA 1.995 56.760 54.840 -0.126 0.000 0.745 123 L CB -0.858 41.159 42.059 -0.071 0.000 0.894 123 L HN 0.156 nan 8.230 nan 0.000 0.432 124 T N -0.996 113.529 114.554 -0.047 0.000 2.867 124 T HA -0.127 4.210 4.350 -0.023 0.000 0.268 124 T C 1.424 176.086 174.700 -0.063 0.000 1.057 124 T CA 1.191 63.271 62.100 -0.033 0.000 1.136 124 T CB -0.280 68.562 68.868 -0.044 0.000 0.874 124 T HN 0.332 nan 8.240 nan 0.000 0.466 125 D N 0.839 121.193 120.400 -0.077 0.000 2.178 125 D HA -0.070 4.556 4.640 -0.023 0.000 0.201 125 D C 2.333 178.524 176.300 -0.181 0.000 0.980 125 D CA 0.931 54.875 54.000 -0.092 0.000 0.842 125 D CB -0.114 40.654 40.800 -0.053 0.000 0.948 125 D HN 0.173 nan 8.370 nan 0.000 0.472 126 R N -0.381 119.931 120.500 -0.312 0.000 2.055 126 R HA -0.021 4.305 4.340 -0.023 0.000 0.226 126 R C 0.030 175.870 176.300 -0.766 0.000 1.135 126 R CA 0.864 56.555 56.100 -0.681 0.000 0.959 126 R CB -0.010 29.563 30.300 -1.211 0.000 0.854 126 R HN 0.052 nan 8.270 nan 0.000 0.431 127 W N 0.041 121.224 121.300 -0.195 0.000 2.393 127 W HA 0.495 5.141 4.660 -0.023 0.000 0.315 127 W C 0.372 176.838 176.519 -0.088 0.000 1.009 127 W CA -0.846 56.423 57.345 -0.126 0.000 1.313 127 W CB 1.162 30.526 29.460 -0.160 0.000 1.269 127 W HN 0.258 nan 8.180 nan 0.000 0.420 128 A N 2.210 125.073 122.820 0.072 0.000 2.024 128 A HA -0.082 4.224 4.320 -0.023 0.000 0.220 128 A C 2.063 179.635 177.584 -0.020 0.000 1.164 128 A CA 2.185 54.218 52.037 -0.007 0.000 0.643 128 A CB -0.578 18.392 19.000 -0.050 0.000 0.806 128 A HN 0.687 nan 8.150 nan 0.000 0.451 129 G N -1.587 107.182 108.800 -0.052 0.000 2.813 129 G HA2 0.309 4.256 3.960 -0.023 0.000 0.209 129 G HA3 0.309 4.256 3.960 -0.023 0.000 0.209 129 G C 0.383 175.399 174.900 0.194 0.000 1.150 129 G CA 0.813 45.814 45.100 -0.164 0.000 0.785 129 G HN 0.484 nan 8.290 nan 0.000 0.535 130 V N 0.157 120.193 119.914 0.203 0.000 2.581 130 V HA 0.611 4.718 4.120 -0.023 0.000 0.303 130 V C -1.458 174.637 176.094 0.003 0.000 1.041 130 V CA -1.002 61.380 62.300 0.136 0.000 0.907 130 V CB 1.986 33.887 31.823 0.130 0.000 0.994 130 V HN 0.278 nan 8.190 nan 0.000 0.442 131 E N 5.061 125.217 120.200 -0.074 0.000 2.241 131 E HA 0.572 4.908 4.350 -0.023 0.000 0.263 131 E C -1.221 175.229 176.600 -0.250 0.000 0.882 131 E CA -0.549 55.753 56.400 -0.162 0.000 0.769 131 E CB 2.304 31.891 29.700 -0.187 0.000 1.185 131 E HN 0.693 nan 8.360 nan 0.000 0.415 132 V N 0.085 119.822 119.914 -0.296 0.000 2.960 132 V HA 0.683 4.789 4.120 -0.023 0.000 0.315 132 V C -2.623 173.232 176.094 -0.399 0.000 1.087 132 V CA -2.729 59.309 62.300 -0.437 0.000 0.982 132 V CB 1.253 32.749 31.823 -0.544 0.000 1.039 132 V HN 0.411 nan 8.190 nan 0.000 0.437 133 P HA 0.230 nan 4.420 nan 0.000 0.269 133 P C 0.027 177.259 177.300 -0.113 0.000 1.215 133 P CA -0.008 62.912 63.100 -0.300 0.000 0.780 133 P CB 0.430 31.950 31.700 -0.299 0.000 0.898 134 D N 0.949 121.323 120.400 -0.044 0.000 2.190 134 D HA -0.158 4.468 4.640 -0.023 0.000 0.200 134 D C 1.110 177.460 176.300 0.083 0.000 0.992 134 D CA 1.360 55.369 54.000 0.015 0.000 0.854 134 D CB -0.513 40.291 40.800 0.007 0.000 0.936 134 D HN 0.493 nan 8.370 nan 0.000 0.462 135 N N -0.526 118.254 118.700 0.134 0.000 2.370 135 N HA -0.112 4.615 4.740 -0.023 0.000 0.198 135 N C -0.317 175.375 175.510 0.304 0.000 1.156 135 N CA -0.108 53.052 53.050 0.184 0.000 0.839 135 N CB -0.742 37.836 38.487 0.151 0.000 0.989 135 N HN 0.231 nan 8.380 nan 0.000 0.468 136 Y N 0.834 121.159 120.300 0.042 0.000 2.376 136 Y HA 0.237 4.773 4.550 -0.023 0.000 0.325 136 Y C 0.684 176.632 175.900 0.080 0.000 1.199 136 Y CA -1.184 56.954 58.100 0.062 0.000 1.206 136 Y CB 1.113 39.580 38.460 0.012 0.000 1.229 136 Y HN 0.157 nan 8.280 nan 0.000 0.480 137 E N 1.508 121.825 120.200 0.196 0.000 2.299 137 E HA 0.886 5.222 4.350 -0.023 0.000 0.265 137 E C -1.734 175.022 176.600 0.259 0.000 0.911 137 E CA -1.350 55.167 56.400 0.195 0.000 0.789 137 E CB 2.369 32.147 29.700 0.128 0.000 1.246 137 E HN 0.554 nan 8.360 nan 0.000 0.427 138 A N 2.145 125.151 122.820 0.310 0.000 2.539 138 A HA 0.695 5.001 4.320 -0.023 0.000 0.296 138 A C -1.478 176.347 177.584 0.403 0.000 1.073 138 A CA -0.849 51.424 52.037 0.394 0.000 0.700 138 A CB 1.489 20.765 19.000 0.460 0.000 1.296 138 A HN 0.712 nan 8.150 nan 0.000 0.405 139 I N 0.964 121.754 120.570 0.367 0.000 2.498 139 I HA 0.729 4.885 4.170 -0.023 0.000 0.290 139 I C -1.908 174.492 176.117 0.471 0.000 1.032 139 I CA -0.897 60.620 61.300 0.362 0.000 1.073 139 I CB 1.459 39.545 38.000 0.143 0.000 1.251 139 I HN 0.659 nan 8.210 nan 0.000 0.426 140 F N 7.265 127.463 119.950 0.414 0.000 2.458 140 F HA 0.477 4.991 4.527 -0.023 0.000 0.336 140 F C -0.510 175.472 175.800 0.303 0.000 1.114 140 F CA -0.538 57.688 58.000 0.376 0.000 0.987 140 F CB 1.416 40.798 39.000 0.637 0.000 1.130 140 F HN 0.505 nan 8.300 nan 0.000 0.458 141 E N 8.482 128.448 120.200 -0.390 0.000 2.101 141 E HA 0.338 4.674 4.350 -0.023 0.000 0.260 141 E C -2.132 174.036 176.600 -0.720 0.000 0.897 141 E CA -2.314 53.879 56.400 -0.345 0.000 0.744 141 E CB 1.313 30.924 29.700 -0.147 0.000 1.140 141 E HN 0.376 nan 8.360 nan 0.000 0.419 142 P HA -0.086 nan 4.420 nan 0.000 0.221 142 P C 0.085 177.337 177.300 -0.081 0.000 1.150 142 P CA 1.011 63.834 63.100 -0.461 0.000 0.800 142 P CB 0.199 31.872 31.700 -0.044 0.000 0.787 143 N N -0.482 118.224 118.700 0.010 0.000 2.336 143 N HA 0.012 4.738 4.740 -0.023 0.000 0.189 143 N C 0.837 176.489 175.510 0.237 0.000 1.113 143 N CA -0.165 52.999 53.050 0.190 0.000 0.858 143 N CB 0.105 38.743 38.487 0.253 0.000 0.970 143 N HN 0.221 nan 8.380 nan 0.000 0.471 144 S N -0.894 114.787 115.700 -0.031 0.000 2.666 144 S HA 0.876 5.332 4.470 -0.023 0.000 0.279 144 S C 0.647 175.321 174.600 0.125 0.000 1.149 144 S CA -0.189 57.921 58.200 -0.150 0.000 1.020 144 S CB 1.781 64.614 63.200 -0.612 0.000 1.127 144 S HN 0.205 nan 8.310 nan 0.000 0.537 145 G N -1.105 107.780 108.800 0.142 0.000 2.593 145 G HA2 0.413 4.359 3.960 -0.023 0.000 0.103 145 G HA3 0.413 4.359 3.960 -0.023 0.000 0.103 145 G C -1.774 173.126 174.900 -0.001 0.000 1.103 145 G CA 0.005 45.115 45.100 0.017 0.000 1.109 145 G HN 1.151 nan 8.290 nan 0.000 0.516 146 V N 1.171 120.972 119.914 -0.189 0.000 2.638 146 V HA 0.628 4.734 4.120 -0.023 0.000 0.306 146 V C -0.385 175.450 176.094 -0.431 0.000 1.052 146 V CA -0.479 61.690 62.300 -0.218 0.000 0.885 146 V CB 1.449 33.185 31.823 -0.146 0.000 0.999 146 V HN 0.596 nan 8.190 nan 0.000 0.424 147 L N 4.241 125.216 121.223 -0.413 0.000 2.322 147 L HA 0.563 4.890 4.340 -0.023 0.000 0.279 147 L C -0.803 175.607 176.870 -0.766 0.000 1.036 147 L CA -0.359 54.169 54.840 -0.520 0.000 0.807 147 L CB 1.395 43.157 42.059 -0.495 0.000 1.226 147 L HN 0.504 nan 8.230 nan 0.000 0.433 148 F N 1.179 120.932 119.950 -0.328 0.000 2.406 148 F HA 0.082 4.595 4.527 -0.023 0.000 0.358 148 F C 1.649 177.241 175.800 -0.347 0.000 1.161 148 F CA -0.301 57.495 58.000 -0.340 0.000 1.185 148 F CB 0.619 39.440 39.000 -0.299 0.000 1.421 148 F HN 0.625 nan 8.300 nan 0.000 0.576 149 S N 0.651 116.108 115.700 -0.405 0.000 2.368 149 S HA -0.218 4.239 4.470 -0.023 0.000 0.225 149 S C 1.623 176.066 174.600 -0.262 0.000 1.030 149 S CA 1.358 59.173 58.200 -0.642 0.000 0.999 149 S CB -0.300 62.137 63.200 -1.272 0.000 0.844 149 S HN 0.668 nan 8.310 nan 0.000 0.459 150 E N 1.688 121.779 120.200 -0.183 0.000 2.106 150 E HA -0.074 4.262 4.350 -0.023 0.000 0.192 150 E C 1.891 178.401 176.600 -0.149 0.000 0.984 150 E CA 1.026 57.358 56.400 -0.113 0.000 0.806 150 E CB -0.271 29.390 29.700 -0.065 0.000 0.750 150 E HN 0.470 nan 8.360 nan 0.000 0.458 151 N N 0.501 119.107 118.700 -0.156 0.000 2.166 151 N HA -0.124 4.602 4.740 -0.023 0.000 0.186 151 N C 1.706 177.097 175.510 -0.198 0.000 1.019 151 N CA 0.873 53.778 53.050 -0.241 0.000 0.856 151 N CB -0.539 37.858 38.487 -0.150 0.000 0.993 151 N HN 0.194 nan 8.380 nan 0.000 0.426 152 C N 0.533 119.776 119.300 -0.094 0.000 2.432 152 C HA 0.024 4.470 4.460 -0.023 0.000 0.277 152 C C 2.682 177.652 174.990 -0.034 0.000 1.249 152 C CA 0.117 59.101 59.018 -0.056 0.000 1.725 152 C CB -1.033 26.798 27.740 0.151 0.000 2.028 152 C HN 0.405 nan 8.230 nan 0.000 0.477 153 I N 0.404 121.014 120.570 0.065 0.000 2.252 153 I HA -0.260 3.896 4.170 -0.023 0.000 0.245 153 I C 2.756 178.867 176.117 -0.011 0.000 1.102 153 I CA 1.602 62.946 61.300 0.073 0.000 1.385 153 I CB -0.613 37.342 38.000 -0.076 0.000 1.064 153 I HN 0.464 nan 8.210 nan 0.000 0.414 154 Q N 1.005 120.732 119.800 -0.121 0.000 2.084 154 Q HA -0.231 4.095 4.340 -0.023 0.000 0.202 154 Q C 2.305 178.236 176.000 -0.115 0.000 0.978 154 Q CA 1.949 57.655 55.803 -0.162 0.000 0.844 154 Q CB -0.089 28.439 28.738 -0.350 0.000 0.898 154 Q HN 0.546 nan 8.270 nan 0.000 0.426 155 A N -0.179 122.548 122.820 -0.154 0.000 1.877 155 A HA -0.189 4.118 4.320 -0.023 0.000 0.216 155 A C 1.764 179.290 177.584 -0.097 0.000 1.186 155 A CA 1.316 53.307 52.037 -0.078 0.000 0.620 155 A CB -0.998 17.913 19.000 -0.149 0.000 0.822 155 A HN 0.535 nan 8.150 nan 0.000 0.443 156 Y N -0.146 120.068 120.300 -0.143 0.000 2.165 156 Y HA -0.182 4.354 4.550 -0.023 0.000 0.286 156 Y C 2.573 178.431 175.900 -0.070 0.000 1.155 156 Y CA 1.500 59.471 58.100 -0.215 0.000 1.164 156 Y CB -0.559 37.810 38.460 -0.150 0.000 0.978 156 Y HN 0.376 nan 8.280 nan 0.000 0.513 157 R N 0.509 121.084 120.500 0.124 0.000 2.073 157 R HA -0.172 4.155 4.340 -0.023 0.000 0.234 157 R C 2.005 178.349 176.300 0.074 0.000 1.134 157 R CA 1.915 58.063 56.100 0.079 0.000 0.952 157 R CB -0.191 30.134 30.300 0.042 0.000 0.850 157 R HN 0.382 nan 8.270 nan 0.000 0.433 158 E N 0.283 120.522 120.200 0.066 0.000 2.077 158 E HA -0.183 4.154 4.350 -0.023 0.000 0.193 158 E C 2.088 178.721 176.600 0.055 0.000 0.989 158 E CA 1.359 57.800 56.400 0.069 0.000 0.800 158 E CB -0.040 29.725 29.700 0.109 0.000 0.746 158 E HN 0.351 nan 8.360 nan 0.000 0.452 159 L N 0.433 121.694 121.223 0.064 0.000 2.072 159 L HA -0.125 4.201 4.340 -0.023 0.000 0.205 159 L C 2.562 179.526 176.870 0.157 0.000 1.079 159 L CA 0.920 55.803 54.840 0.072 0.000 0.752 159 L CB -0.400 41.722 42.059 0.104 0.000 0.906 159 L HN 0.130 nan 8.230 nan 0.000 0.436 160 A N -0.096 122.883 122.820 0.265 0.000 1.877 160 A HA -0.228 4.078 4.320 -0.023 0.000 0.216 160 A C 2.194 179.863 177.584 0.141 0.000 1.186 160 A CA 1.719 53.907 52.037 0.252 0.000 0.620 160 A CB -0.456 18.653 19.000 0.181 0.000 0.822 160 A HN 0.440 nan 8.150 nan 0.000 0.443 161 E N -0.434 119.817 120.200 0.085 0.000 2.110 161 E HA -0.103 4.233 4.350 -0.023 0.000 0.193 161 E C 2.269 178.893 176.600 0.040 0.000 0.988 161 E CA 0.862 57.295 56.400 0.055 0.000 0.804 161 E CB -0.260 29.465 29.700 0.041 0.000 0.745 161 E HN 0.621 nan 8.360 nan 0.000 0.458 162 A N 0.626 123.447 122.820 0.000 0.000 2.015 162 A HA -0.172 4.134 4.320 -0.023 0.000 0.219 162 A C 1.461 179.015 177.584 -0.050 0.000 1.163 162 A CA 1.261 53.268 52.037 -0.050 0.000 0.646 162 A CB -0.683 18.251 19.000 -0.110 0.000 0.806 162 A HN 0.290 nan 8.150 nan 0.000 0.448 163 H N -1.813 117.291 119.070 0.056 0.000 2.556 163 H HA 0.272 4.814 4.556 -0.023 0.000 0.268 163 H C 1.563 176.908 175.328 0.027 0.000 0.996 163 H CA 0.504 56.573 56.048 0.034 0.000 1.157 163 H CB 0.276 30.047 29.762 0.015 0.000 1.355 163 H HN 0.643 nan 8.280 nan 0.000 0.597 164 G N -0.297 108.582 108.800 0.132 0.000 2.192 164 G HA2 -0.218 3.728 3.960 -0.023 0.000 0.193 164 G HA3 -0.218 3.728 3.960 -0.023 0.000 0.193 164 G C 0.437 175.393 174.900 0.094 0.000 0.999 164 G CA -0.182 44.978 45.100 0.099 0.000 0.659 164 G HN 0.565 nan 8.290 nan 0.000 0.503 165 A N 0.410 123.281 122.820 0.086 0.000 2.498 165 A HA 0.605 4.912 4.320 -0.023 0.000 0.239 165 A C 0.647 178.249 177.584 0.031 0.000 1.068 165 A CA 1.427 53.492 52.037 0.048 0.000 0.766 165 A CB 0.293 19.311 19.000 0.031 0.000 1.003 165 A HN 0.744 nan 8.150 nan 0.000 0.497 166 T N 1.929 116.476 114.554 -0.012 0.000 2.794 166 T HA 0.506 4.843 4.350 -0.023 0.000 0.280 166 T C -0.447 174.183 174.700 -0.116 0.000 0.987 166 T CA -0.267 61.816 62.100 -0.029 0.000 0.993 166 T CB 1.078 69.957 68.868 0.018 0.000 0.939 166 T HN 0.433 nan 8.240 nan 0.000 0.449 167 V N 5.083 124.949 119.914 -0.079 0.000 2.448 167 V HA 0.466 4.572 4.120 -0.023 0.000 0.295 167 V C -0.407 175.626 176.094 -0.101 0.000 1.025 167 V CA -0.813 61.428 62.300 -0.098 0.000 0.859 167 V CB 1.554 33.346 31.823 -0.051 0.000 0.988 167 V HN 0.725 nan 8.190 nan 0.000 0.431 168 L N 5.299 126.431 121.223 -0.151 0.000 2.298 168 L HA 0.566 4.892 4.340 -0.023 0.000 0.284 168 L C 0.487 177.279 176.870 -0.130 0.000 1.013 168 L CA -0.262 54.495 54.840 -0.138 0.000 0.824 168 L CB 2.044 43.968 42.059 -0.225 0.000 1.221 168 L HN 0.805 nan 8.230 nan 0.000 0.418 169 T N -1.536 112.969 114.554 -0.081 0.000 2.944 169 T HA 0.404 4.740 4.350 -0.023 0.000 0.284 169 T C 0.291 174.955 174.700 -0.060 0.000 1.010 169 T CA -0.382 61.641 62.100 -0.129 0.000 1.025 169 T CB 0.820 69.642 68.868 -0.076 0.000 1.079 169 T HN 0.518 nan 8.240 nan 0.000 0.516 170 Y N -0.768 119.435 120.300 -0.161 0.000 3.491 170 Y HA -0.201 4.335 4.550 -0.024 0.000 0.215 170 Y C 0.908 176.690 175.900 -0.197 0.000 1.219 170 Y CA 0.995 58.980 58.100 -0.193 0.000 1.485 170 Y CB -2.164 36.238 38.460 -0.097 0.000 1.450 170 Y HN 1.097 nan 8.280 nan 0.000 0.603 171 T N -1.122 113.340 114.554 -0.154 0.000 3.209 171 T HA 0.505 4.842 4.350 -0.023 0.000 0.366 171 T C -2.720 171.855 174.700 -0.209 0.000 1.293 171 T CA -2.106 59.914 62.100 -0.132 0.000 1.417 171 T CB 1.498 70.321 68.868 -0.074 0.000 1.013 171 T HN -0.139 nan 8.240 nan 0.000 0.572 172 P HA 0.215 nan 4.420 nan 0.000 0.268 172 P C -0.093 177.085 177.300 -0.204 0.000 1.205 172 P CA -0.348 62.580 63.100 -0.286 0.000 0.771 172 P CB 0.665 32.186 31.700 -0.299 0.000 0.858 173 V N 3.950 123.734 119.914 -0.217 0.000 2.498 173 V HA 0.057 4.163 4.120 -0.023 0.000 0.279 173 V C 1.337 177.275 176.094 -0.260 0.000 1.048 173 V CA 0.457 62.605 62.300 -0.253 0.000 0.967 173 V CB 0.620 32.250 31.823 -0.321 0.000 0.988 173 V HN 0.599 nan 8.190 nan 0.000 0.473 174 E N 2.084 122.136 120.200 -0.246 0.000 2.290 174 E HA 0.160 4.496 4.350 -0.023 0.000 0.197 174 E C -0.129 176.354 176.600 -0.195 0.000 0.948 174 E CA 0.150 56.450 56.400 -0.167 0.000 0.895 174 E CB 0.635 30.272 29.700 -0.104 0.000 0.865 174 E HN 0.691 nan 8.360 nan 0.000 0.486 175 D N -1.217 118.986 120.400 -0.328 0.000 2.599 175 D HA 0.325 4.951 4.640 -0.023 0.000 0.252 175 D C -1.689 174.316 176.300 -0.492 0.000 1.232 175 D CA -0.598 53.240 54.000 -0.271 0.000 0.819 175 D CB 1.466 42.216 40.800 -0.084 0.000 1.401 175 D HN -0.208 nan 8.370 nan 0.000 0.429 176 F N 0.504 120.465 119.950 0.018 0.000 2.546 176 F HA 0.459 4.972 4.527 -0.024 0.000 0.320 176 F C 0.328 176.118 175.800 -0.016 0.000 1.076 176 F CA -0.784 57.218 58.000 0.003 0.000 0.928 176 F CB 2.075 41.077 39.000 0.003 0.000 1.189 176 F HN 0.040 nan 8.300 nan 0.000 0.465 177 E N 2.016 122.304 120.200 0.148 0.000 2.216 177 E HA 0.605 4.941 4.350 -0.023 0.000 0.260 177 E C -1.966 174.614 176.600 -0.034 0.000 0.880 177 E CA -0.486 55.940 56.400 0.043 0.000 0.765 177 E CB 1.882 31.596 29.700 0.023 0.000 1.174 177 E HN 0.474 nan 8.360 nan 0.000 0.417 178 V N 3.946 123.758 119.914 -0.170 0.000 2.444 178 V HA 0.436 4.543 4.120 -0.023 0.000 0.294 178 V C 0.164 175.933 176.094 -0.543 0.000 1.022 178 V CA -0.569 61.483 62.300 -0.414 0.000 0.850 178 V CB 1.593 32.985 31.823 -0.720 0.000 0.992 178 V HN 0.830 nan 8.190 nan 0.000 0.426 179 T N -0.181 114.166 114.554 -0.345 0.000 2.926 179 T HA 0.439 4.775 4.350 -0.023 0.000 0.289 179 T C 0.829 175.456 174.700 -0.121 0.000 1.054 179 T CA -0.544 61.438 62.100 -0.196 0.000 1.015 179 T CB 2.090 70.928 68.868 -0.049 0.000 1.167 179 T HN 0.567 nan 8.240 nan 0.000 0.526 180 E N -0.043 120.196 120.200 0.064 0.000 2.130 180 E HA -0.216 4.120 4.350 -0.023 0.000 0.196 180 E C 0.784 177.409 176.600 0.043 0.000 0.998 180 E CA 1.625 58.084 56.400 0.098 0.000 0.806 180 E CB 0.028 29.794 29.700 0.109 0.000 0.738 180 E HN 0.590 nan 8.360 nan 0.000 0.459 181 D N -0.824 119.590 120.400 0.024 0.000 2.355 181 D HA 0.116 4.742 4.640 -0.023 0.000 0.206 181 D C -0.104 176.214 176.300 0.029 0.000 1.010 181 D CA 0.181 54.197 54.000 0.026 0.000 0.875 181 D CB 0.727 41.539 40.800 0.020 0.000 0.966 181 D HN 0.036 nan 8.370 nan 0.000 0.512 182 L N 0.492 121.719 121.223 0.007 0.000 2.482 182 L HA 0.371 4.697 4.340 -0.023 0.000 0.263 182 L C -1.512 175.355 176.870 -0.006 0.000 0.957 182 L CA -0.709 54.146 54.840 0.025 0.000 0.836 182 L CB 2.457 44.525 42.059 0.014 0.000 1.324 182 L HN -0.353 nan 8.230 nan 0.000 0.406 183 V N 2.770 122.706 119.914 0.038 0.000 2.513 183 V HA 0.739 4.845 4.120 -0.023 0.000 0.299 183 V C -0.338 175.809 176.094 0.089 0.000 1.035 183 V CA -0.369 61.950 62.300 0.033 0.000 0.889 183 V CB 2.088 33.939 31.823 0.047 0.000 0.988 183 V HN 0.831 nan 8.190 nan 0.000 0.440 184 T N 5.544 120.149 114.554 0.086 0.000 2.881 184 T HA 0.642 4.978 4.350 -0.023 0.000 0.290 184 T C -0.469 174.294 174.700 0.104 0.000 1.000 184 T CA -0.247 61.911 62.100 0.096 0.000 0.978 184 T CB 1.270 70.168 68.868 0.051 0.000 0.997 184 T HN 0.629 nan 8.240 nan 0.000 0.443 185 I N -0.069 120.561 120.570 0.100 0.000 2.460 185 I HA 0.698 4.855 4.170 -0.023 0.000 0.298 185 I C -0.476 175.636 176.117 -0.009 0.000 0.989 185 I CA -0.963 60.336 61.300 -0.002 0.000 1.173 185 I CB 1.356 39.355 38.000 -0.001 0.000 1.338 185 I HN 0.118 nan 8.210 nan 0.000 0.456 186 K N 4.553 124.888 120.400 -0.108 0.000 2.274 186 K HA 0.499 4.805 4.320 -0.023 0.000 0.262 186 K C -0.321 176.228 176.600 -0.085 0.000 0.961 186 K CA -0.451 55.790 56.287 -0.076 0.000 0.833 186 K CB 2.237 34.685 32.500 -0.086 0.000 1.102 186 K HN 0.960 nan 8.250 nan 0.000 0.436 187 T N -2.300 112.239 114.554 -0.024 0.000 2.858 187 T HA 0.497 4.833 4.350 -0.023 0.000 0.285 187 T C 1.088 175.775 174.700 -0.022 0.000 1.052 187 T CA -0.469 61.618 62.100 -0.022 0.000 1.009 187 T CB 1.650 70.545 68.868 0.044 0.000 1.241 187 T HN 0.352 nan 8.240 nan 0.000 0.542 188 A N 0.012 122.817 122.820 -0.024 0.000 2.066 188 A HA 0.320 4.626 4.320 -0.023 0.000 0.218 188 A C 2.260 179.838 177.584 -0.009 0.000 1.157 188 A CA 1.579 53.604 52.037 -0.021 0.000 0.670 188 A CB -1.281 17.704 19.000 -0.024 0.000 0.804 188 A HN 1.206 nan 8.150 nan 0.000 0.453 189 K N -0.439 119.969 120.400 0.013 0.000 2.387 189 K HA 0.481 4.787 4.320 -0.023 0.000 0.198 189 K C 0.905 177.503 176.600 -0.004 0.000 1.022 189 K CA 1.045 57.345 56.287 0.022 0.000 1.128 189 K CB -1.009 31.527 32.500 0.060 0.000 0.853 189 K HN 1.980 nan 8.250 nan 0.000 0.523 190 G N -1.222 107.556 108.800 -0.036 0.000 2.343 190 G HA2 0.166 4.112 3.960 -0.023 0.000 0.465 190 G HA3 0.166 4.112 3.960 -0.023 0.000 0.465 190 G C -0.671 174.111 174.900 -0.197 0.000 1.282 190 G CA -0.219 44.801 45.100 -0.134 0.000 0.996 190 G HN 0.473 nan 8.290 nan 0.000 0.521 191 S N -0.817 114.696 115.700 -0.312 0.000 2.651 191 S HA 0.885 5.341 4.470 -0.023 0.000 0.291 191 S C -1.228 173.059 174.600 -0.523 0.000 1.141 191 S CA -0.297 57.755 58.200 -0.247 0.000 1.027 191 S CB 1.149 64.274 63.200 -0.124 0.000 1.043 191 S HN 0.551 nan 8.310 nan 0.000 0.530 192 Y N 0.056 120.389 120.300 0.054 0.000 2.524 192 Y HA 0.540 5.079 4.550 -0.020 0.000 0.347 192 Y C 0.450 176.433 175.900 0.138 0.000 1.005 192 Y CA -0.925 57.251 58.100 0.126 0.000 1.025 192 Y CB 2.014 40.556 38.460 0.137 0.000 1.275 192 Y HN 0.680 nan 8.280 nan 0.000 0.460 193 T N -0.659 114.110 114.554 0.357 0.000 2.916 193 T HA 1.001 5.337 4.350 -0.023 0.000 0.292 193 T C -0.710 174.226 174.700 0.393 0.000 1.055 193 T CA -0.644 61.644 62.100 0.314 0.000 1.009 193 T CB 2.106 71.128 68.868 0.256 0.000 1.118 193 T HN 1.087 nan 8.240 nan 0.000 0.497 194 A N 1.010 124.006 122.820 0.294 0.000 2.581 194 A HA 0.659 4.965 4.320 -0.023 0.000 0.290 194 A C 0.252 177.944 177.584 0.181 0.000 1.119 194 A CA -0.963 51.178 52.037 0.173 0.000 0.670 194 A CB 0.486 19.557 19.000 0.118 0.000 1.280 194 A HN 0.863 nan 8.150 nan 0.000 0.425 195 N N -0.286 118.484 118.700 0.118 0.000 2.300 195 N HA 0.034 4.760 4.740 -0.023 0.000 0.179 195 N C -0.080 175.465 175.510 0.058 0.000 1.016 195 N CA 0.822 53.933 53.050 0.101 0.000 0.876 195 N CB 0.090 38.626 38.487 0.082 0.000 0.979 195 N HN 0.394 nan 8.380 nan 0.000 0.432 196 K N 0.569 120.997 120.400 0.046 0.000 2.443 196 K HA 0.442 4.748 4.320 -0.023 0.000 0.251 196 K C -1.458 175.160 176.600 0.031 0.000 0.972 196 K CA -0.822 55.485 56.287 0.032 0.000 0.833 196 K CB 2.567 35.083 32.500 0.026 0.000 1.317 196 K HN -0.130 nan 8.250 nan 0.000 0.441 197 L N 0.716 121.953 121.223 0.023 0.000 2.386 197 L HA 0.484 4.811 4.340 -0.023 0.000 0.271 197 L C -1.478 175.403 176.870 0.020 0.000 0.993 197 L CA -0.740 54.115 54.840 0.025 0.000 0.819 197 L CB 2.133 44.201 42.059 0.016 0.000 1.294 197 L HN 0.362 nan 8.230 nan 0.000 0.414 198 V N 5.481 125.409 119.914 0.023 0.000 2.417 198 V HA 0.574 4.680 4.120 -0.023 0.000 0.291 198 V C -0.598 175.518 176.094 0.037 0.000 1.024 198 V CA -0.643 61.672 62.300 0.026 0.000 0.861 198 V CB 1.839 33.674 31.823 0.020 0.000 0.985 198 V HN 0.525 nan 8.190 nan 0.000 0.436 199 V N 4.487 124.421 119.914 0.033 0.000 2.378 199 V HA 0.602 4.708 4.120 -0.023 0.000 0.288 199 V C 0.039 176.182 176.094 0.083 0.000 1.016 199 V CA -0.233 62.096 62.300 0.047 0.000 0.840 199 V CB 1.794 33.593 31.823 -0.039 0.000 0.994 199 V HN 1.006 nan 8.190 nan 0.000 0.431 200 S N 3.795 119.564 115.700 0.114 0.000 2.564 200 S HA 0.413 4.870 4.470 -0.023 0.000 0.141 200 S C -0.133 174.571 174.600 0.175 0.000 1.474 200 S CA -0.576 57.709 58.200 0.142 0.000 1.236 200 S CB 0.330 63.593 63.200 0.106 0.000 1.481 200 S HN 0.563 nan 8.310 nan 0.000 0.397 201 M N 2.052 121.780 119.600 0.215 0.000 2.453 201 M HA 0.310 4.777 4.480 -0.023 0.000 0.239 201 M C 1.524 178.059 176.300 0.391 0.000 1.151 201 M CA 0.492 55.956 55.300 0.274 0.000 0.989 201 M CB -0.120 32.652 32.600 0.286 0.000 1.548 201 M HN 0.931 nan 8.290 nan 0.000 0.479 202 G N 1.532 110.531 108.800 0.332 0.000 2.611 202 G HA2 -0.410 3.536 3.960 -0.023 0.000 0.301 202 G HA3 -0.410 3.536 3.960 -0.023 0.000 0.301 202 G C 0.837 175.915 174.900 0.298 0.000 1.233 202 G CA 0.440 45.745 45.100 0.342 0.000 0.993 202 G HN 0.484 nan 8.290 nan 0.000 0.553 203 A N -1.290 121.675 122.820 0.241 0.000 2.019 203 A HA 0.053 4.359 4.320 -0.023 0.000 0.219 203 A C 2.080 179.630 177.584 -0.057 0.000 1.164 203 A CA 2.091 54.120 52.037 -0.012 0.000 0.644 203 A CB -0.500 18.340 19.000 -0.267 0.000 0.805 203 A HN 0.713 nan 8.150 nan 0.000 0.449 204 W N 0.252 121.626 121.300 0.124 0.000 2.800 204 W HA -0.033 4.614 4.660 -0.022 0.000 0.249 204 W C 1.294 177.878 176.519 0.108 0.000 1.294 204 W CA 0.414 57.826 57.345 0.112 0.000 1.402 204 W CB -0.502 29.028 29.460 0.117 0.000 1.126 204 W HN 0.418 nan 8.180 nan 0.000 0.652 205 N N 0.672 119.544 118.700 0.288 0.000 2.205 205 N HA -0.175 4.552 4.740 -0.023 0.000 0.186 205 N C 1.943 177.532 175.510 0.130 0.000 1.015 205 N CA 2.088 55.253 53.050 0.192 0.000 0.862 205 N CB -0.723 37.855 38.487 0.151 0.000 0.986 205 N HN 0.088 nan 8.380 nan 0.000 0.429 206 S N 0.037 115.791 115.700 0.091 0.000 2.442 206 S HA -0.018 4.439 4.470 -0.023 0.000 0.236 206 S C 1.608 176.241 174.600 0.054 0.000 1.007 206 S CA 0.790 59.016 58.200 0.044 0.000 0.965 206 S CB 0.020 63.215 63.200 -0.009 0.000 0.773 206 S HN 0.289 nan 8.310 nan 0.000 0.504 207 K N 0.154 120.611 120.400 0.095 0.000 2.313 207 K HA 0.379 4.685 4.320 -0.023 0.000 0.197 207 K C 1.437 178.127 176.600 0.150 0.000 1.061 207 K CA 0.412 56.767 56.287 0.114 0.000 0.980 207 K CB 0.074 32.663 32.500 0.148 0.000 0.888 207 K HN 0.325 nan 8.250 nan 0.000 0.502 208 L N 0.687 122.029 121.223 0.197 0.000 2.731 208 L HA 0.182 4.508 4.340 -0.023 0.000 0.240 208 L C 1.637 178.647 176.870 0.234 0.000 1.120 208 L CA -0.014 54.969 54.840 0.238 0.000 0.913 208 L CB 0.219 42.458 42.059 0.299 0.000 1.213 208 L HN 0.048 nan 8.230 nan 0.000 0.515 209 L N 0.173 121.488 121.223 0.153 0.000 2.265 209 L HA -0.159 4.167 4.340 -0.023 0.000 0.215 209 L C 2.722 179.644 176.870 0.087 0.000 1.117 209 L CA 1.424 56.316 54.840 0.085 0.000 0.782 209 L CB -0.324 41.765 42.059 0.050 0.000 0.914 209 L HN 0.422 nan 8.230 nan 0.000 0.441 210 S N -0.791 114.972 115.700 0.105 0.000 2.419 210 S HA -0.151 4.305 4.470 -0.023 0.000 0.233 210 S C 1.835 176.514 174.600 0.132 0.000 1.016 210 S CA 0.610 58.870 58.200 0.099 0.000 0.974 210 S CB -0.210 63.042 63.200 0.085 0.000 0.786 210 S HN 0.292 nan 8.310 nan 0.000 0.492 211 K N 1.214 121.727 120.400 0.188 0.000 2.362 211 K HA 0.195 4.501 4.320 -0.023 0.000 0.200 211 K C 1.355 178.103 176.600 0.247 0.000 1.046 211 K CA 0.534 56.973 56.287 0.253 0.000 0.952 211 K CB -0.497 32.236 32.500 0.387 0.000 0.753 211 K HN 0.484 nan 8.250 nan 0.000 0.466 212 L N 0.902 122.212 121.223 0.144 0.000 2.700 212 L HA 0.055 4.382 4.340 -0.023 0.000 0.234 212 L C -0.608 176.417 176.870 0.258 0.000 1.156 212 L CA -0.118 54.793 54.840 0.118 0.000 0.946 212 L CB -0.045 41.992 42.059 -0.037 0.000 1.216 212 L HN 0.114 nan 8.230 nan 0.000 0.493 213 D N 0.257 120.764 120.400 0.177 0.000 2.723 213 D HA -0.140 4.486 4.640 -0.023 0.000 0.236 213 D C -0.317 176.033 176.300 0.083 0.000 1.138 213 D CA 0.430 54.519 54.000 0.147 0.000 0.676 213 D CB -1.404 39.503 40.800 0.178 0.000 1.069 213 D HN 0.057 nan 8.370 nan 0.000 0.430 214 V N 0.781 120.712 119.914 0.029 0.000 2.417 214 V HA 0.271 4.377 4.120 -0.023 0.000 0.291 214 V C 0.409 176.491 176.094 -0.020 0.000 1.024 214 V CA -0.454 61.805 62.300 -0.068 0.000 0.861 214 V CB 2.358 34.109 31.823 -0.121 0.000 0.985 214 V HN -0.037 nan 8.190 nan 0.000 0.436 215 E N 5.978 126.162 120.200 -0.026 0.000 2.255 215 E HA 0.480 4.816 4.350 -0.023 0.000 0.245 215 E C -0.802 175.791 176.600 -0.012 0.000 0.909 215 E CA -0.147 56.250 56.400 -0.006 0.000 0.747 215 E CB 2.254 31.956 29.700 0.002 0.000 1.215 215 E HN 0.776 nan 8.360 nan 0.000 0.424 216 I N -0.780 119.786 120.570 -0.007 0.000 2.785 216 I HA 0.641 4.797 4.170 -0.023 0.000 0.302 216 I C -2.440 173.680 176.117 0.006 0.000 1.069 216 I CA -2.775 58.522 61.300 -0.005 0.000 1.045 216 I CB 2.269 40.261 38.000 -0.012 0.000 1.236 216 I HN -0.012 nan 8.210 nan 0.000 0.429 217 P HA 0.400 nan 4.420 nan 0.000 0.280 217 P C -1.237 176.076 177.300 0.022 0.000 1.300 217 P CA 0.084 63.193 63.100 0.014 0.000 0.785 217 P CB 0.735 32.445 31.700 0.016 0.000 0.874 218 L N 2.981 124.217 121.223 0.021 0.000 2.438 218 L HA 0.423 4.749 4.340 -0.023 0.000 0.270 218 L C -0.211 176.668 176.870 0.016 0.000 0.972 218 L CA -0.737 54.121 54.840 0.030 0.000 0.831 218 L CB 2.650 44.727 42.059 0.030 0.000 1.273 218 L HN 0.235 nan 8.230 nan 0.000 0.405 219 Q N 5.016 124.838 119.800 0.038 0.000 2.320 219 Q HA 0.491 4.817 4.340 -0.023 0.000 0.268 219 Q C -2.693 173.292 176.000 -0.025 0.000 1.023 219 Q CA -1.875 53.909 55.803 -0.032 0.000 0.744 219 Q CB 2.367 31.092 28.738 -0.022 0.000 1.246 219 Q HN 0.144 nan 8.270 nan 0.000 0.462 220 P HA 0.151 nan 4.420 nan 0.000 0.271 220 P C -1.343 175.794 177.300 -0.271 0.000 1.216 220 P CA 0.167 63.203 63.100 -0.107 0.000 0.776 220 P CB 0.362 31.955 31.700 -0.178 0.000 0.881 221 Y N 0.652 120.884 120.300 -0.114 0.000 2.425 221 Y HA 0.417 4.953 4.550 -0.023 0.000 0.344 221 Y C 0.887 176.627 175.900 -0.265 0.000 0.969 221 Y CA -0.898 57.077 58.100 -0.208 0.000 1.052 221 Y CB 2.144 40.463 38.460 -0.235 0.000 1.215 221 Y HN 0.184 nan 8.280 nan 0.000 0.451 222 R N 3.232 123.635 120.500 -0.162 0.000 2.267 222 R HA 0.287 4.613 4.340 -0.023 0.000 0.319 222 R C -1.204 174.932 176.300 -0.274 0.000 1.067 222 R CA -0.254 55.734 56.100 -0.188 0.000 0.936 222 R CB 0.457 30.648 30.300 -0.181 0.000 1.006 222 R HN 0.607 nan 8.270 nan 0.000 0.452 223 Q N 4.225 123.858 119.800 -0.278 0.000 2.292 223 Q HA 0.247 4.573 4.340 -0.023 0.000 0.270 223 Q C -0.679 175.251 176.000 -0.117 0.000 1.024 223 Q CA -0.694 54.904 55.803 -0.341 0.000 0.768 223 Q CB 2.112 30.402 28.738 -0.747 0.000 1.250 223 Q HN 0.593 nan 8.270 nan 0.000 0.447 224 V N -0.261 119.649 119.914 -0.008 0.000 2.850 224 V HA 0.927 5.034 4.120 -0.023 0.000 0.315 224 V C 0.121 176.338 176.094 0.204 0.000 1.064 224 V CA -0.813 61.586 62.300 0.164 0.000 0.979 224 V CB 1.749 33.729 31.823 0.262 0.000 1.039 224 V HN 0.462 nan 8.190 nan 0.000 0.452 225 V N -0.308 119.742 119.914 0.227 0.000 2.876 225 V HA 1.042 5.148 4.120 -0.023 0.000 0.312 225 V C 0.173 176.262 176.094 -0.008 0.000 1.085 225 V CA 0.021 62.381 62.300 0.100 0.000 0.945 225 V CB 1.220 33.023 31.823 -0.034 0.000 1.017 225 V HN 1.469 nan 8.190 nan 0.000 0.428 226 G N 1.628 110.384 108.800 -0.074 0.000 2.482 226 G HA2 0.737 4.684 3.960 -0.023 0.000 0.317 226 G HA3 0.737 4.684 3.960 -0.023 0.000 0.317 226 G C -1.720 172.944 174.900 -0.392 0.000 1.241 226 G CA -0.657 44.218 45.100 -0.376 0.000 0.967 226 G HN 0.557 nan 8.290 nan 0.000 0.482 227 F N 0.619 120.240 119.950 -0.548 0.000 2.411 227 F HA 0.604 5.117 4.527 -0.023 0.000 0.352 227 F C -0.432 175.067 175.800 -0.502 0.000 1.123 227 F CA -0.610 57.205 58.000 -0.309 0.000 1.044 227 F CB 1.834 40.697 39.000 -0.229 0.000 1.135 227 F HN 0.207 nan 8.300 nan 0.000 0.461 228 F N 1.027 121.018 119.950 0.068 0.000 2.520 228 F HA 0.337 4.850 4.527 -0.023 0.000 0.322 228 F C 0.362 176.164 175.800 0.003 0.000 1.103 228 F CA -1.125 56.885 58.000 0.017 0.000 0.926 228 F CB 1.417 40.402 39.000 -0.025 0.000 1.154 228 F HN 0.393 nan 8.300 nan 0.000 0.453 229 E N 2.077 122.373 120.200 0.160 0.000 2.452 229 E HA 0.245 4.582 4.350 -0.023 0.000 0.261 229 E C -0.808 175.832 176.600 0.066 0.000 0.987 229 E CA 0.103 56.557 56.400 0.090 0.000 0.926 229 E CB 0.499 30.238 29.700 0.066 0.000 0.934 229 E HN 0.728 nan 8.360 nan 0.000 0.452 230 C N 1.718 121.042 119.300 0.040 0.000 3.171 230 C HA 0.413 4.860 4.460 -0.023 0.000 0.308 230 C C -0.389 174.655 174.990 0.091 0.000 1.334 230 C CA -1.267 57.755 59.018 0.007 0.000 1.473 230 C CB 1.269 28.945 27.740 -0.107 0.000 1.866 230 C HN 0.654 nan 8.230 nan 0.000 0.465 231 D N 1.388 121.896 120.400 0.181 0.000 2.346 231 D HA 0.116 4.742 4.640 -0.023 0.000 0.267 231 D C 1.280 177.666 176.300 0.144 0.000 1.320 231 D CA 0.448 54.540 54.000 0.154 0.000 0.951 231 D CB 0.520 41.408 40.800 0.147 0.000 1.079 231 D HN 0.562 nan 8.370 nan 0.000 0.509 232 E N 2.899 123.145 120.200 0.077 0.000 2.204 232 E HA -0.168 4.169 4.350 -0.023 0.000 0.195 232 E C 1.702 178.308 176.600 0.010 0.000 0.990 232 E CA 0.817 57.248 56.400 0.050 0.000 0.821 232 E CB -0.090 29.633 29.700 0.038 0.000 0.750 232 E HN 0.646 nan 8.360 nan 0.000 0.477 233 A N 1.215 124.033 122.820 -0.003 0.000 2.019 233 A HA -0.185 4.122 4.320 -0.023 0.000 0.219 233 A C 1.994 179.533 177.584 -0.075 0.000 1.164 233 A CA 1.404 53.427 52.037 -0.023 0.000 0.644 233 A CB -0.117 18.873 19.000 -0.017 0.000 0.805 233 A HN 0.097 nan 8.150 nan 0.000 0.449 234 K N -2.602 117.689 120.400 -0.182 0.000 2.287 234 K HA 0.137 4.443 4.320 -0.023 0.000 0.199 234 K C 0.786 177.016 176.600 -0.615 0.000 1.061 234 K CA 0.834 56.859 56.287 -0.436 0.000 0.976 234 K CB 0.138 32.176 32.500 -0.770 0.000 0.898 234 K HN 0.596 nan 8.250 nan 0.000 0.492 235 Y N 0.220 120.381 120.300 -0.231 0.000 2.481 235 Y HA 0.217 4.753 4.550 -0.023 0.000 0.247 235 Y C 0.780 176.574 175.900 -0.176 0.000 1.151 235 Y CA -0.557 57.276 58.100 -0.445 0.000 1.238 235 Y CB 1.031 39.206 38.460 -0.475 0.000 1.179 235 Y HN -0.151 nan 8.280 nan 0.000 0.524 236 S N 0.974 116.682 115.700 0.013 0.000 2.572 236 S HA -0.063 4.393 4.470 -0.023 0.000 0.279 236 S C 1.383 175.962 174.600 -0.034 0.000 1.341 236 S CA -0.182 58.008 58.200 -0.017 0.000 1.043 236 S CB 0.542 63.738 63.200 -0.007 0.000 0.887 236 S HN 0.529 nan 8.310 nan 0.000 0.516 237 N N 3.970 122.583 118.700 -0.146 0.000 2.192 237 N HA -0.148 4.578 4.740 -0.023 0.000 0.188 237 N C 1.250 176.681 175.510 -0.132 0.000 1.013 237 N CA 1.894 54.866 53.050 -0.130 0.000 0.863 237 N CB -0.239 38.160 38.487 -0.148 0.000 0.990 237 N HN 0.627 nan 8.380 nan 0.000 0.430 238 N N 0.011 118.650 118.700 -0.101 0.000 2.289 238 N HA -0.084 4.643 4.740 -0.023 0.000 0.184 238 N C 0.953 176.335 175.510 -0.213 0.000 1.016 238 N CA 1.148 54.109 53.050 -0.148 0.000 0.872 238 N CB -0.368 38.096 38.487 -0.039 0.000 0.973 238 N HN 0.389 nan 8.380 nan 0.000 0.433 239 A N 0.155 122.925 122.820 -0.083 0.000 2.278 239 A HA 0.017 4.323 4.320 -0.023 0.000 0.212 239 A C -0.214 177.487 177.584 0.195 0.000 1.213 239 A CA -0.043 52.028 52.037 0.056 0.000 0.840 239 A CB -0.519 18.522 19.000 0.068 0.000 0.866 239 A HN 0.380 nan 8.150 nan 0.000 0.489 240 H N -3.332 115.847 119.070 0.182 0.000 2.936 240 H HA -0.222 4.320 4.556 -0.023 0.000 0.276 240 H C -0.354 175.153 175.328 0.297 0.000 1.216 240 H CA 1.020 57.209 56.048 0.234 0.000 1.132 240 H CB -2.164 27.735 29.762 0.229 0.000 1.303 240 H HN 0.724 nan 8.280 nan 0.000 0.370 241 Y N 3.285 123.663 120.300 0.130 0.000 2.425 241 Y HA 0.206 4.742 4.550 -0.023 0.000 0.331 241 Y C -1.909 173.949 175.900 -0.069 0.000 1.157 241 Y CA -1.318 56.772 58.100 -0.016 0.000 1.372 241 Y CB 0.909 39.362 38.460 -0.012 0.000 1.253 241 Y HN 0.010 nan 8.280 nan 0.000 0.536 242 P HA 0.265 nan 4.420 nan 0.000 0.282 242 P C -1.272 175.927 177.300 -0.168 0.000 1.259 242 P CA -0.476 62.430 63.100 -0.323 0.000 0.826 242 P CB 1.235 32.620 31.700 -0.524 0.000 1.064 243 A N 1.952 124.734 122.820 -0.063 0.000 2.386 243 A HA 0.562 4.869 4.320 -0.023 0.000 0.246 243 A C -0.172 177.340 177.584 -0.120 0.000 1.089 243 A CA 0.052 51.975 52.037 -0.190 0.000 0.790 243 A CB -0.622 18.188 19.000 -0.316 0.000 1.042 243 A HN 0.596 nan 8.150 nan 0.000 0.497 244 F N -1.536 118.231 119.950 -0.305 0.000 2.619 244 F HA 0.735 5.248 4.527 -0.023 0.000 0.308 244 F C -0.947 174.715 175.800 -0.230 0.000 1.097 244 F CA -1.208 56.642 58.000 -0.249 0.000 0.953 244 F CB 1.842 40.697 39.000 -0.241 0.000 1.287 244 F HN 0.549 nan 8.300 nan 0.000 0.446 245 M N 5.183 124.777 119.600 -0.010 0.000 2.149 245 M HA 0.672 5.138 4.480 -0.023 0.000 0.273 245 M C -2.041 174.234 176.300 -0.041 0.000 0.972 245 M CA -0.621 54.638 55.300 -0.068 0.000 0.984 245 M CB 1.782 34.316 32.600 -0.110 0.000 1.699 245 M HN 0.896 nan 8.290 nan 0.000 0.462 246 V N 1.121 120.959 119.914 -0.127 0.000 3.040 246 V HA 0.746 4.852 4.120 -0.023 0.000 0.312 246 V C -1.300 174.736 176.094 -0.095 0.000 1.115 246 V CA -0.659 61.500 62.300 -0.234 0.000 0.998 246 V CB 2.069 33.431 31.823 -0.768 0.000 1.042 246 V HN 0.924 nan 8.190 nan 0.000 0.433 247 E N 1.732 121.930 120.200 -0.003 0.000 2.158 247 E HA 0.709 5.045 4.350 -0.023 0.000 0.271 247 E C -0.592 176.103 176.600 0.159 0.000 0.911 247 E CA -0.645 55.794 56.400 0.066 0.000 0.767 247 E CB 2.021 31.752 29.700 0.052 0.000 1.120 247 E HN 1.096 nan 8.360 nan 0.000 0.405 248 V N 0.945 121.008 119.914 0.249 0.000 3.221 248 V HA 0.423 4.529 4.120 -0.023 0.000 0.305 248 V C 1.178 177.453 176.094 0.302 0.000 1.263 248 V CA -0.510 61.993 62.300 0.338 0.000 1.048 248 V CB 1.332 33.340 31.823 0.309 0.000 1.203 248 V HN 0.861 nan 8.190 nan 0.000 0.476 249 E N 0.895 121.291 120.200 0.328 0.000 2.153 249 E HA -0.206 4.130 4.350 -0.023 0.000 0.194 249 E C 1.493 178.218 176.600 0.209 0.000 0.988 249 E CA 1.962 58.505 56.400 0.238 0.000 0.811 249 E CB -0.059 29.769 29.700 0.213 0.000 0.746 249 E HN 0.932 nan 8.360 nan 0.000 0.466 250 N N -1.298 117.559 118.700 0.262 0.000 2.235 250 N HA 0.189 4.915 4.740 -0.023 0.000 0.209 250 N C 0.439 176.149 175.510 0.333 0.000 1.122 250 N CA 0.190 53.397 53.050 0.261 0.000 0.845 250 N CB 1.200 39.828 38.487 0.235 0.000 1.004 250 N HN 0.171 nan 8.380 nan 0.000 0.499 251 G N 0.600 109.576 108.800 0.293 0.000 2.337 251 G HA2 -0.061 3.885 3.960 -0.023 0.000 0.197 251 G HA3 -0.061 3.885 3.960 -0.023 0.000 0.197 251 G C -1.389 173.641 174.900 0.217 0.000 1.238 251 G CA -0.760 44.466 45.100 0.210 0.000 1.119 251 G HN 0.140 nan 8.290 nan 0.000 0.514 252 I N 0.923 121.535 120.570 0.070 0.000 2.359 252 I HA 0.594 4.750 4.170 -0.023 0.000 0.294 252 I C -0.583 175.525 176.117 -0.014 0.000 0.987 252 I CA -0.642 60.653 61.300 -0.009 0.000 1.225 252 I CB 1.385 39.259 38.000 -0.210 0.000 1.366 252 I HN 0.454 nan 8.210 nan 0.000 0.466 253 Y N 5.348 125.615 120.300 -0.055 0.000 2.562 253 Y HA 0.590 5.126 4.550 -0.023 0.000 0.343 253 Y C -0.547 175.215 175.900 -0.230 0.000 1.025 253 Y CA -0.715 57.260 58.100 -0.209 0.000 1.082 253 Y CB 1.902 39.972 38.460 -0.650 0.000 1.264 253 Y HN 0.435 nan 8.280 nan 0.000 0.478 254 Y N -1.185 118.998 120.300 -0.194 0.000 2.562 254 Y HA 0.984 5.521 4.550 -0.023 0.000 0.345 254 Y C -0.436 174.918 175.900 -0.910 0.000 1.045 254 Y CA -1.513 56.253 58.100 -0.557 0.000 1.028 254 Y CB 1.733 39.933 38.460 -0.434 0.000 1.297 254 Y HN 0.752 nan 8.280 nan 0.000 0.463 255 G N 0.764 108.556 108.800 -1.680 0.000 2.488 255 G HA2 0.612 4.558 3.960 -0.023 0.000 0.301 255 G HA3 0.612 4.558 3.960 -0.023 0.000 0.301 255 G C -2.503 171.607 174.900 -1.317 0.000 1.339 255 G CA -1.107 43.157 45.100 -1.393 0.000 0.803 255 G HN 0.532 nan 8.290 nan 0.000 0.482 256 F N 0.603 120.382 119.950 -0.284 0.000 2.601 256 F HA 0.610 5.123 4.527 -0.023 0.000 0.309 256 F C -2.068 173.764 175.800 0.053 0.000 1.089 256 F CA -1.741 56.226 58.000 -0.056 0.000 0.940 256 F CB 2.760 41.761 39.000 0.002 0.000 1.273 256 F HN 0.248 nan 8.300 nan 0.000 0.450 257 P HA 0.023 nan 4.420 nan 0.000 0.272 257 P C -0.340 176.803 177.300 -0.260 0.000 1.240 257 P CA -0.209 62.909 63.100 0.031 0.000 0.791 257 P CB 1.086 32.742 31.700 -0.073 0.000 0.978 258 S N 0.858 116.467 115.700 -0.151 0.000 2.510 258 S HA 0.264 4.720 4.470 -0.023 0.000 0.279 258 S C -0.808 173.636 174.600 -0.260 0.000 1.284 258 S CA -0.359 57.781 58.200 -0.100 0.000 1.059 258 S CB -1.153 62.057 63.200 0.017 0.000 0.901 258 S HN 0.193 nan 8.310 nan 0.000 0.491 259 F N 2.949 122.993 119.950 0.156 0.000 2.411 259 F HA 0.492 5.005 4.527 -0.023 0.000 0.352 259 F C 1.421 177.268 175.800 0.079 0.000 1.123 259 F CA -0.220 57.858 58.000 0.131 0.000 1.044 259 F CB 1.438 40.551 39.000 0.189 0.000 1.135 259 F HN 0.833 nan 8.300 nan 0.000 0.461 260 G N 2.114 111.039 108.800 0.208 0.000 2.321 260 G HA2 -0.028 3.918 3.960 -0.023 0.000 0.287 260 G HA3 -0.028 3.918 3.960 -0.023 0.000 0.287 260 G C 1.035 175.983 174.900 0.080 0.000 1.018 260 G CA 0.548 45.716 45.100 0.113 0.000 0.855 260 G HN 1.784 nan 8.290 nan 0.000 0.507 261 G N -1.415 107.432 108.800 0.078 0.000 2.153 261 G HA2 -0.049 3.897 3.960 -0.023 0.000 0.252 261 G HA3 -0.049 3.897 3.960 -0.023 0.000 0.252 261 G C 1.619 176.557 174.900 0.063 0.000 0.994 261 G CA 1.582 46.717 45.100 0.058 0.000 0.698 261 G HN 2.288 nan 8.290 nan 0.000 0.521 262 S N -0.429 115.335 115.700 0.106 0.000 2.442 262 S HA 0.381 4.837 4.470 -0.023 0.000 0.236 262 S C 1.901 176.607 174.600 0.176 0.000 1.007 262 S CA 1.253 59.522 58.200 0.116 0.000 0.965 262 S CB -0.053 63.286 63.200 0.231 0.000 0.773 262 S HN 2.563 nan 8.310 nan 0.000 0.504 263 G N 0.431 109.329 108.800 0.163 0.000 2.699 263 G HA2 -0.088 3.858 3.960 -0.023 0.000 0.686 263 G HA3 -0.088 3.858 3.960 -0.023 0.000 0.686 263 G C -0.748 174.266 174.900 0.190 0.000 1.301 263 G CA -0.463 44.739 45.100 0.170 0.000 0.816 263 G HN 0.864 nan 8.290 nan 0.000 0.595 264 L N 0.411 121.709 121.223 0.124 0.000 2.367 264 L HA 0.636 4.962 4.340 -0.023 0.000 0.275 264 L C 0.771 177.697 176.870 0.092 0.000 1.129 264 L CA -0.379 54.519 54.840 0.096 0.000 0.839 264 L CB 0.499 42.551 42.059 -0.012 0.000 1.133 264 L HN 0.678 nan 8.230 nan 0.000 0.453 265 K N 6.317 126.705 120.400 -0.020 0.000 2.185 265 K HA 0.555 4.861 4.320 -0.023 0.000 0.269 265 K C -1.293 175.281 176.600 -0.043 0.000 0.987 265 K CA -0.655 55.440 56.287 -0.319 0.000 0.865 265 K CB 1.317 33.368 32.500 -0.747 0.000 1.090 265 K HN 0.725 nan 8.250 nan 0.000 0.450 266 I N 1.948 122.478 120.570 -0.067 0.000 2.802 266 I HA 0.574 4.730 4.170 -0.023 0.000 0.298 266 I C -1.095 174.898 176.117 -0.206 0.000 1.176 266 I CA -0.499 60.730 61.300 -0.118 0.000 1.025 266 I CB 2.172 40.186 38.000 0.024 0.000 1.243 266 I HN 0.765 nan 8.210 nan 0.000 0.424 267 G N 4.194 112.611 108.800 -0.637 0.000 2.619 267 G HA2 0.466 4.412 3.960 -0.023 0.000 0.296 267 G HA3 0.466 4.412 3.960 -0.023 0.000 0.296 267 G C -2.447 172.116 174.900 -0.561 0.000 1.334 267 G CA -0.384 44.339 45.100 -0.628 0.000 0.934 267 G HN 0.462 nan 8.290 nan 0.000 0.476 268 Y N 1.065 121.162 120.300 -0.338 0.000 2.342 268 Y HA 0.391 4.928 4.550 -0.023 0.000 0.338 268 Y C 1.077 176.901 175.900 -0.128 0.000 0.965 268 Y CA -1.130 56.689 58.100 -0.467 0.000 1.159 268 Y CB 0.968 39.183 38.460 -0.408 0.000 1.157 268 Y HN 0.744 nan 8.280 nan 0.000 0.486 269 H N 2.140 121.086 119.070 -0.207 0.000 2.482 269 H HA 0.036 4.578 4.556 -0.023 0.000 0.286 269 H C 0.678 175.807 175.328 -0.333 0.000 1.017 269 H CA 1.328 57.349 56.048 -0.045 0.000 1.322 269 H CB 0.662 30.443 29.762 0.032 0.000 1.426 269 H HN 0.609 nan 8.280 nan 0.000 0.546 270 S N -0.055 115.245 115.700 -0.666 0.000 2.593 270 S HA 0.022 4.478 4.470 -0.023 0.000 0.217 270 S C -0.504 173.754 174.600 -0.570 0.000 0.966 270 S CA -0.135 57.721 58.200 -0.573 0.000 0.914 270 S CB -0.128 62.832 63.200 -0.400 0.000 0.776 270 S HN 0.413 nan 8.310 nan 0.000 0.523 271 Y N 0.159 119.933 120.300 -0.876 0.000 2.513 271 Y HA 0.634 5.170 4.550 -0.023 0.000 0.340 271 Y C -0.355 175.318 175.900 -0.378 0.000 1.055 271 Y CA -0.652 57.146 58.100 -0.504 0.000 1.020 271 Y CB 1.133 39.393 38.460 -0.333 0.000 1.301 271 Y HN 0.006 nan 8.280 nan 0.000 0.453 272 G N 3.368 111.462 108.800 -1.178 0.000 2.601 272 G HA2 0.450 4.396 3.960 -0.023 0.000 0.291 272 G HA3 0.450 4.396 3.960 -0.023 0.000 0.291 272 G C -2.168 172.254 174.900 -0.796 0.000 1.456 272 G CA -1.145 43.391 45.100 -0.940 0.000 0.804 272 G HN 0.532 nan 8.290 nan 0.000 0.499 273 Q N 0.725 120.163 119.800 -0.603 0.000 2.286 273 Q HA 0.375 4.701 4.340 -0.023 0.000 0.257 273 Q C 0.168 175.955 176.000 -0.356 0.000 0.941 273 Q CA -0.024 55.518 55.803 -0.435 0.000 0.912 273 Q CB 1.228 29.679 28.738 -0.478 0.000 1.192 273 Q HN 0.512 nan 8.270 nan 0.000 0.410 274 Q N 2.341 121.904 119.800 -0.395 0.000 2.297 274 Q HA 0.367 4.693 4.340 -0.023 0.000 0.267 274 Q C -0.440 175.364 176.000 -0.327 0.000 1.006 274 Q CA -0.043 55.429 55.803 -0.550 0.000 0.896 274 Q CB 0.227 28.677 28.738 -0.480 0.000 1.186 274 Q HN 0.556 nan 8.270 nan 0.000 0.392 275 I N -1.965 118.416 120.570 -0.315 0.000 3.174 275 I HA 0.483 4.639 4.170 -0.023 0.000 0.313 275 I C -0.986 175.018 176.117 -0.188 0.000 1.155 275 I CA -1.159 60.022 61.300 -0.199 0.000 0.977 275 I CB 1.892 39.794 38.000 -0.164 0.000 1.248 275 I HN 0.232 nan 8.210 nan 0.000 0.453 276 D N 3.087 123.403 120.400 -0.140 0.000 2.280 276 D HA 0.415 5.042 4.640 -0.023 0.000 0.236 276 D C -1.925 174.265 176.300 -0.182 0.000 1.082 276 D CA -2.283 51.631 54.000 -0.145 0.000 0.834 276 D CB 2.294 43.048 40.800 -0.076 0.000 1.100 276 D HN 0.355 nan 8.370 nan 0.000 0.486 277 P HA -0.106 nan 4.420 nan 0.000 0.219 277 P C 0.529 177.732 177.300 -0.162 0.000 1.146 277 P CA 0.803 63.594 63.100 -0.514 0.000 0.808 277 P CB 0.549 31.409 31.700 -1.401 0.000 0.779 278 D N -0.764 119.638 120.400 0.002 0.000 2.317 278 D HA -0.037 4.589 4.640 -0.023 0.000 0.211 278 D C 1.495 177.872 176.300 0.129 0.000 0.966 278 D CA 1.504 55.630 54.000 0.210 0.000 0.876 278 D CB -0.135 40.807 40.800 0.236 0.000 0.927 278 D HN 0.332 nan 8.370 nan 0.000 0.519 279 T N -2.045 112.540 114.554 0.053 0.000 3.091 279 T HA 0.221 4.557 4.350 -0.023 0.000 0.277 279 T C 0.899 175.618 174.700 0.032 0.000 0.996 279 T CA -0.469 61.658 62.100 0.045 0.000 0.897 279 T CB 0.217 69.103 68.868 0.030 0.000 1.109 279 T HN 0.006 nan 8.240 nan 0.000 0.534 280 I N 2.620 123.199 120.570 0.015 0.000 2.880 280 I HA 0.065 4.221 4.170 -0.023 0.000 0.296 280 I C 0.240 176.388 176.117 0.052 0.000 1.220 280 I CA 0.024 61.334 61.300 0.017 0.000 1.435 280 I CB 0.460 38.452 38.000 -0.014 0.000 1.339 280 I HN 0.284 nan 8.210 nan 0.000 0.583 281 N N 6.125 124.874 118.700 0.082 0.000 2.408 281 N HA 0.175 4.901 4.740 -0.023 0.000 0.257 281 N C 0.363 175.927 175.510 0.091 0.000 1.064 281 N CA -0.543 52.555 53.050 0.081 0.000 0.952 281 N CB 0.544 39.083 38.487 0.087 0.000 1.093 281 N HN 0.537 nan 8.380 nan 0.000 0.490 282 R N 1.762 122.303 120.500 0.069 0.000 2.317 282 R HA 0.034 4.361 4.340 -0.023 0.000 0.208 282 R C -0.131 176.227 176.300 0.096 0.000 0.914 282 R CA 0.191 56.338 56.100 0.078 0.000 1.060 282 R CB 0.194 30.523 30.300 0.049 0.000 1.015 282 R HN 0.638 nan 8.270 nan 0.000 0.498 283 E N 1.236 121.487 120.200 0.085 0.000 2.200 283 E HA 0.041 4.377 4.350 -0.023 0.000 0.283 283 E C -1.190 175.496 176.600 0.143 0.000 1.015 283 E CA -0.495 55.964 56.400 0.100 0.000 0.819 283 E CB 0.647 30.374 29.700 0.045 0.000 1.081 283 E HN -0.095 nan 8.360 nan 0.000 0.397 284 F N 3.471 123.457 119.950 0.060 0.000 2.504 284 F HA 0.312 4.825 4.527 -0.023 0.000 0.369 284 F C 1.174 177.011 175.800 0.061 0.000 1.082 284 F CA 1.426 59.470 58.000 0.073 0.000 1.216 284 F CB 0.615 39.650 39.000 0.059 0.000 1.108 284 F HN 0.704 nan 8.300 nan 0.000 0.554 285 G N 3.484 112.074 108.800 -0.350 0.000 2.179 285 G HA2 -0.253 3.694 3.960 -0.023 0.000 0.220 285 G HA3 -0.253 3.694 3.960 -0.023 0.000 0.220 285 G C 0.950 175.785 174.900 -0.108 0.000 0.990 285 G CA 0.162 45.168 45.100 -0.158 0.000 0.646 285 G HN 1.260 nan 8.290 nan 0.000 0.517 286 A N -0.972 121.775 122.820 -0.122 0.000 2.019 286 A HA 0.423 4.730 4.320 -0.023 0.000 0.219 286 A C 0.806 178.095 177.584 -0.492 0.000 1.164 286 A CA 1.504 53.372 52.037 -0.283 0.000 0.644 286 A CB -0.199 18.602 19.000 -0.333 0.000 0.805 286 A HN 0.911 nan 8.150 nan 0.000 0.449 287 Y N -2.018 118.233 120.300 -0.081 0.000 2.446 287 Y HA 0.411 4.948 4.550 -0.023 0.000 0.345 287 Y C -1.709 174.152 175.900 -0.065 0.000 0.984 287 Y CA -2.436 55.637 58.100 -0.046 0.000 1.058 287 Y CB 1.243 39.697 38.460 -0.011 0.000 1.220 287 Y HN -0.067 nan 8.280 nan 0.000 0.455 288 P HA -0.132 nan 4.420 nan 0.000 0.220 288 P C 0.489 177.825 177.300 0.061 0.000 1.148 288 P CA 1.394 64.527 63.100 0.055 0.000 0.803 288 P CB 0.498 32.227 31.700 0.049 0.000 0.782 289 E N -0.040 120.218 120.200 0.096 0.000 2.204 289 E HA -0.158 4.178 4.350 -0.023 0.000 0.195 289 E C 1.692 178.342 176.600 0.083 0.000 0.990 289 E CA 1.041 57.495 56.400 0.091 0.000 0.821 289 E CB -0.712 29.065 29.700 0.128 0.000 0.750 289 E HN 0.249 nan 8.360 nan 0.000 0.477 290 D N 0.378 120.772 120.400 -0.010 0.000 2.103 290 D HA -0.217 4.409 4.640 -0.023 0.000 0.190 290 D C 1.852 178.123 176.300 -0.049 0.000 0.997 290 D CA 1.386 55.257 54.000 -0.215 0.000 0.833 290 D CB -0.158 40.185 40.800 -0.762 0.000 0.961 290 D HN 0.284 nan 8.370 nan 0.000 0.447 291 E N -0.246 119.964 120.200 0.015 0.000 2.086 291 E HA 0.030 4.367 4.350 -0.023 0.000 0.190 291 E C 1.984 178.733 176.600 0.248 0.000 0.975 291 E CA 0.594 57.190 56.400 0.325 0.000 0.813 291 E CB 0.055 29.960 29.700 0.341 0.000 0.768 291 E HN 0.152 nan 8.360 nan 0.000 0.457 292 A N 1.303 124.206 122.820 0.139 0.000 1.930 292 A HA -0.167 4.139 4.320 -0.023 0.000 0.217 292 A C 1.885 179.516 177.584 0.077 0.000 1.175 292 A CA 1.342 53.437 52.037 0.095 0.000 0.627 292 A CB -0.516 18.519 19.000 0.059 0.000 0.815 292 A HN 0.228 nan 8.150 nan 0.000 0.443 293 N N 0.139 118.891 118.700 0.088 0.000 2.244 293 N HA -0.060 4.666 4.740 -0.023 0.000 0.183 293 N C 1.599 177.181 175.510 0.119 0.000 1.016 293 N CA 1.168 54.238 53.050 0.034 0.000 0.866 293 N CB -0.372 38.115 38.487 0.001 0.000 0.980 293 N HN 0.554 nan 8.380 nan 0.000 0.430 294 L N 0.380 121.713 121.223 0.185 0.000 2.072 294 L HA 0.003 4.329 4.340 -0.023 0.000 0.205 294 L C 2.352 179.207 176.870 -0.026 0.000 1.079 294 L CA 0.800 55.736 54.840 0.159 0.000 0.752 294 L CB -0.288 41.941 42.059 0.284 0.000 0.906 294 L HN 0.035 nan 8.230 nan 0.000 0.436 295 R N 0.499 120.980 120.500 -0.032 0.000 2.115 295 R HA -0.124 4.202 4.340 -0.023 0.000 0.230 295 R C 2.284 178.533 176.300 -0.084 0.000 1.111 295 R CA 1.016 57.046 56.100 -0.117 0.000 0.976 295 R CB -0.145 30.134 30.300 -0.036 0.000 0.870 295 R HN 0.362 nan 8.270 nan 0.000 0.445 296 K N -0.150 120.229 120.400 -0.034 0.000 2.057 296 K HA -0.169 4.137 4.320 -0.023 0.000 0.207 296 K C 1.824 178.386 176.600 -0.063 0.000 1.049 296 K CA 1.435 57.698 56.287 -0.041 0.000 0.931 296 K CB -0.212 32.283 32.500 -0.008 0.000 0.714 296 K HN 0.076 nan 8.250 nan 0.000 0.440 297 F N 1.699 121.492 119.950 -0.261 0.000 2.084 297 F HA -0.143 4.370 4.527 -0.023 0.000 0.296 297 F C 1.817 177.511 175.800 -0.177 0.000 1.111 297 F CA 1.285 59.087 58.000 -0.330 0.000 1.224 297 F CB -0.218 38.210 39.000 -0.953 0.000 0.991 297 F HN -0.132 nan 8.300 nan 0.000 0.471 298 L N 0.208 121.419 121.223 -0.020 0.000 2.042 298 L HA -0.244 4.082 4.340 -0.023 0.000 0.210 298 L C 2.517 179.251 176.870 -0.227 0.000 1.076 298 L CA 1.957 56.718 54.840 -0.132 0.000 0.749 298 L CB -0.930 40.969 42.059 -0.267 0.000 0.893 298 L HN 0.264 nan 8.230 nan 0.000 0.432 299 E N -0.235 119.838 120.200 -0.211 0.000 2.118 299 E HA -0.308 4.028 4.350 -0.023 0.000 0.195 299 E C 2.158 178.597 176.600 -0.269 0.000 0.992 299 E CA 1.536 57.816 56.400 -0.201 0.000 0.804 299 E CB 0.161 29.767 29.700 -0.157 0.000 0.741 299 E HN 0.355 nan 8.360 nan 0.000 0.458 300 Q N -0.967 118.606 119.800 -0.379 0.000 2.107 300 Q HA -0.062 4.265 4.340 -0.023 0.000 0.195 300 Q C 1.256 176.805 176.000 -0.753 0.000 0.964 300 Q CA 1.496 56.941 55.803 -0.597 0.000 0.833 300 Q CB -0.110 28.164 28.738 -0.775 0.000 0.910 300 Q HN 0.368 nan 8.270 nan 0.000 0.465 301 Y N -1.382 118.570 120.300 -0.579 0.000 2.503 301 Y HA 0.339 4.875 4.550 -0.023 0.000 0.277 301 Y C 0.537 176.236 175.900 -0.336 0.000 1.102 301 Y CA 0.250 58.005 58.100 -0.574 0.000 1.261 301 Y CB 0.742 38.592 38.460 -1.017 0.000 1.096 301 Y HN -0.011 nan 8.280 nan 0.000 0.546 302 M N 1.131 120.637 119.600 -0.158 0.000 3.053 302 M HA 0.231 4.697 4.480 -0.023 0.000 0.293 302 M C -2.248 173.989 176.300 -0.104 0.000 1.470 302 M CA -1.253 54.025 55.300 -0.036 0.000 0.582 302 M CB 1.398 33.974 32.600 -0.039 0.000 1.435 302 M HN -0.153 nan 8.290 nan 0.000 0.451 303 P HA -0.086 nan 4.420 nan 0.000 0.218 303 P C 1.353 178.617 177.300 -0.061 0.000 1.149 303 P CA 1.420 64.460 63.100 -0.100 0.000 0.817 303 P CB 0.074 31.716 31.700 -0.097 0.000 0.785 304 G N -0.146 108.682 108.800 0.046 0.000 2.776 304 G HA2 0.035 3.981 3.960 -0.023 0.000 0.209 304 G HA3 0.035 3.981 3.960 -0.023 0.000 0.209 304 G C 1.306 176.166 174.900 -0.065 0.000 1.145 304 G CA 0.581 45.747 45.100 0.110 0.000 0.791 304 G HN 0.406 nan 8.290 nan 0.000 0.530 305 A N -0.139 122.432 122.820 -0.416 0.000 2.465 305 A HA 0.292 4.598 4.320 -0.023 0.000 0.255 305 A C 1.073 178.477 177.584 -0.300 0.000 1.274 305 A CA -0.388 51.308 52.037 -0.568 0.000 0.920 305 A CB -0.222 18.129 19.000 -1.083 0.000 1.033 305 A HN 0.341 nan 8.150 nan 0.000 0.516 306 N N 0.693 119.262 118.700 -0.219 0.000 2.758 306 N HA 0.211 4.937 4.740 -0.023 0.000 0.293 306 N C 0.676 176.157 175.510 -0.049 0.000 1.273 306 N CA 0.050 52.978 53.050 -0.203 0.000 1.022 306 N CB 0.049 38.424 38.487 -0.187 0.000 1.334 306 N HN 0.410 nan 8.380 nan 0.000 0.519 307 G N 0.199 109.022 108.800 0.037 0.000 2.509 307 G HA2 0.022 3.968 3.960 -0.023 0.000 0.269 307 G HA3 0.022 3.968 3.960 -0.023 0.000 0.269 307 G C -0.346 174.669 174.900 0.192 0.000 1.416 307 G CA -0.430 44.725 45.100 0.092 0.000 1.052 307 G HN 0.487 nan 8.290 nan 0.000 0.542 308 E N -1.047 119.232 120.200 0.131 0.000 2.502 308 E HA 0.047 4.383 4.350 -0.023 0.000 0.261 308 E C -0.142 176.519 176.600 0.102 0.000 0.974 308 E CA -0.470 55.997 56.400 0.112 0.000 0.936 308 E CB 0.444 30.175 29.700 0.053 0.000 0.926 308 E HN 0.277 nan 8.360 nan 0.000 0.459 309 L N 5.206 126.449 121.223 0.034 0.000 2.418 309 L HA 0.066 4.393 4.340 -0.023 0.000 0.274 309 L C 0.563 177.325 176.870 -0.181 0.000 1.135 309 L CA 0.692 55.394 54.840 -0.231 0.000 0.870 309 L CB 0.512 42.457 42.059 -0.190 0.000 1.154 309 L HN 0.651 nan 8.230 nan 0.000 0.462 310 K N 4.162 124.428 120.400 -0.223 0.000 2.099 310 K HA 0.093 4.399 4.320 -0.023 0.000 0.203 310 K C -0.198 176.284 176.600 -0.197 0.000 1.047 310 K CA 1.052 57.248 56.287 -0.152 0.000 0.963 310 K CB 0.199 32.636 32.500 -0.106 0.000 0.759 310 K HN 0.731 nan 8.250 nan 0.000 0.451 311 K N -1.372 118.869 120.400 -0.265 0.000 2.658 311 K HA 0.483 4.789 4.320 -0.023 0.000 0.293 311 K C -1.017 175.346 176.600 -0.395 0.000 1.026 311 K CA -1.207 54.904 56.287 -0.293 0.000 0.871 311 K CB 1.443 33.763 32.500 -0.301 0.000 1.524 311 K HN 0.025 nan 8.250 nan 0.000 0.400 312 G N -0.508 108.013 108.800 -0.465 0.000 2.680 312 G HA2 0.798 4.744 3.960 -0.023 0.000 0.290 312 G HA3 0.798 4.744 3.960 -0.023 0.000 0.290 312 G C -1.660 173.154 174.900 -0.143 0.000 1.355 312 G CA -0.711 43.957 45.100 -0.720 0.000 0.903 312 G HN 0.749 nan 8.290 nan 0.000 0.474 313 A N -0.598 122.245 122.820 0.039 0.000 2.498 313 A HA 0.797 5.103 4.320 -0.023 0.000 0.298 313 A C -1.255 176.474 177.584 0.240 0.000 1.075 313 A CA -0.571 51.567 52.037 0.168 0.000 0.714 313 A CB 2.082 21.150 19.000 0.113 0.000 1.299 313 A HN 1.235 nan 8.150 nan 0.000 0.407 314 V N 0.694 120.758 119.914 0.249 0.000 2.409 314 V HA 0.580 4.686 4.120 -0.023 0.000 0.291 314 V C -0.177 176.028 176.094 0.184 0.000 1.020 314 V CA -0.484 61.932 62.300 0.193 0.000 0.848 314 V CB 0.778 32.711 31.823 0.182 0.000 0.990 314 V HN 1.154 nan 8.190 nan 0.000 0.430 315 C N 6.104 125.434 119.300 0.050 0.000 3.213 315 C HA 0.840 5.287 4.460 -0.023 0.000 0.319 315 C C -0.726 174.258 174.990 -0.010 0.000 1.386 315 C CA -0.612 58.417 59.018 0.017 0.000 1.494 315 C CB 2.075 29.704 27.740 -0.185 0.000 1.905 315 C HN 0.901 nan 8.230 nan 0.000 0.456 316 M N 2.612 122.230 119.600 0.031 0.000 2.395 316 M HA 0.443 4.909 4.480 -0.023 0.000 0.307 316 M C -1.427 174.981 176.300 0.179 0.000 1.091 316 M CA -0.226 55.087 55.300 0.021 0.000 0.919 316 M CB 1.862 34.464 32.600 0.004 0.000 1.662 316 M HN 0.692 nan 8.290 nan 0.000 0.440 317 Y N 0.144 120.471 120.300 0.045 0.000 2.335 317 Y HA 0.446 4.983 4.550 -0.023 0.000 0.323 317 Y C 0.367 176.329 175.900 0.103 0.000 1.224 317 Y CA -0.939 57.202 58.100 0.069 0.000 1.241 317 Y CB 1.674 40.143 38.460 0.015 0.000 1.235 317 Y HN 0.441 nan 8.280 nan 0.000 0.492 318 T N 3.421 118.141 114.554 0.278 0.000 2.864 318 T HA 0.252 4.589 4.350 -0.023 0.000 0.310 318 T C -0.593 174.212 174.700 0.174 0.000 1.040 318 T CA -0.964 61.253 62.100 0.195 0.000 0.977 318 T CB 0.318 69.275 68.868 0.147 0.000 0.976 318 T HN 0.347 nan 8.240 nan 0.000 0.459 319 K N 2.681 123.205 120.400 0.206 0.000 2.156 319 K HA 0.525 4.832 4.320 -0.023 0.000 0.271 319 K C 0.759 177.424 176.600 0.107 0.000 0.995 319 K CA -0.703 55.674 56.287 0.151 0.000 0.890 319 K CB 1.136 33.734 32.500 0.164 0.000 1.073 319 K HN 0.637 nan 8.250 nan 0.000 0.454 320 T N -0.557 114.042 114.554 0.074 0.000 2.902 320 T HA 0.207 4.543 4.350 -0.023 0.000 0.280 320 T C -1.905 172.819 174.700 0.041 0.000 0.992 320 T CA -1.865 60.267 62.100 0.053 0.000 1.015 320 T CB 1.144 70.043 68.868 0.051 0.000 1.044 320 T HN 0.216 nan 8.240 nan 0.000 0.520 321 P HA -0.061 nan 4.420 nan 0.000 0.218 321 P C 0.890 178.187 177.300 -0.005 0.000 1.148 321 P CA 1.054 64.166 63.100 0.021 0.000 0.822 321 P CB -0.029 31.684 31.700 0.023 0.000 0.784 322 D N -1.639 118.753 120.400 -0.013 0.000 2.349 322 D HA -0.030 4.596 4.640 -0.023 0.000 0.214 322 D C 0.398 176.527 176.300 -0.284 0.000 1.063 322 D CA -0.004 53.945 54.000 -0.085 0.000 0.847 322 D CB -0.793 40.031 40.800 0.039 0.000 0.933 322 D HN 0.132 nan 8.370 nan 0.000 0.513 323 E N -0.931 119.192 120.200 -0.128 0.000 3.170 323 E HA -0.237 4.099 4.350 -0.023 0.000 0.284 323 E C -0.670 175.934 176.600 0.006 0.000 0.967 323 E CA 0.593 56.961 56.400 -0.054 0.000 0.919 323 E CB -2.146 27.511 29.700 -0.072 0.000 1.469 323 E HN 0.655 nan 8.360 nan 0.000 0.444 324 H N -1.042 118.147 119.070 0.199 0.000 2.483 324 H HA 0.406 4.948 4.556 -0.023 0.000 0.338 324 H C 0.584 176.003 175.328 0.151 0.000 1.152 324 H CA -1.092 55.068 56.048 0.187 0.000 1.264 324 H CB 0.590 30.443 29.762 0.151 0.000 1.510 324 H HN -0.132 nan 8.280 nan 0.000 0.530 325 F N 0.244 120.261 119.950 0.111 0.000 2.435 325 F HA 0.200 4.713 4.527 -0.023 0.000 0.316 325 F C 0.388 176.029 175.800 -0.265 0.000 1.220 325 F CA -0.862 56.862 58.000 -0.459 0.000 1.241 325 F CB 0.081 38.433 39.000 -1.081 0.000 1.234 325 F HN 0.142 nan 8.300 nan 0.000 0.569 326 V N 3.217 122.998 119.914 -0.222 0.000 2.350 326 V HA 0.429 4.535 4.120 -0.023 0.000 0.285 326 V C -0.273 175.745 176.094 -0.128 0.000 1.014 326 V CA -0.472 61.766 62.300 -0.102 0.000 0.831 326 V CB 0.966 32.734 31.823 -0.092 0.000 1.000 326 V HN 0.496 nan 8.190 nan 0.000 0.433 327 I N 4.334 124.905 120.570 0.001 0.000 2.497 327 I HA 0.645 4.801 4.170 -0.023 0.000 0.284 327 I C -1.021 175.141 176.117 0.076 0.000 1.060 327 I CA 0.027 61.354 61.300 0.046 0.000 1.071 327 I CB 1.853 39.901 38.000 0.080 0.000 1.216 327 I HN 0.518 nan 8.210 nan 0.000 0.442 328 D N 4.703 125.134 120.400 0.053 0.000 2.710 328 D HA 0.456 5.082 4.640 -0.023 0.000 0.276 328 D C -1.079 175.248 176.300 0.045 0.000 1.267 328 D CA -0.414 53.611 54.000 0.041 0.000 0.772 328 D CB 2.092 42.903 40.800 0.017 0.000 1.299 328 D HN 0.199 nan 8.370 nan 0.000 0.421 329 L N 1.258 122.509 121.223 0.047 0.000 2.453 329 L HA 0.286 4.612 4.340 -0.023 0.000 0.261 329 L C 0.797 177.720 176.870 0.087 0.000 1.179 329 L CA -0.514 54.371 54.840 0.074 0.000 0.813 329 L CB 0.434 42.535 42.059 0.071 0.000 1.110 329 L HN 0.464 nan 8.230 nan 0.000 0.466 330 H N 3.188 122.276 119.070 0.030 0.000 2.928 330 H HA 0.023 4.566 4.556 -0.021 0.000 0.338 330 H C -1.546 173.782 175.328 -0.001 0.000 1.047 330 H CA -0.975 55.092 56.048 0.032 0.000 1.435 330 H CB 1.044 30.864 29.762 0.097 0.000 1.428 330 H HN 0.293 nan 8.280 nan 0.000 0.590 331 P HA -0.121 nan 4.420 nan 0.000 0.223 331 P C 0.769 178.088 177.300 0.031 0.000 1.151 331 P CA 1.327 64.432 63.100 0.007 0.000 0.787 331 P CB 0.332 31.986 31.700 -0.076 0.000 0.788 332 K N -1.897 118.568 120.400 0.109 0.000 2.335 332 K HA 0.068 4.374 4.320 -0.023 0.000 0.195 332 K C -0.119 176.183 176.600 -0.497 0.000 1.058 332 K CA 0.332 56.447 56.287 -0.287 0.000 0.988 332 K CB 0.363 32.524 32.500 -0.565 0.000 0.880 332 K HN -0.020 nan 8.250 nan 0.000 0.513 333 Y N 0.419 120.735 120.300 0.027 0.000 2.363 333 Y HA 0.167 4.704 4.550 -0.021 0.000 0.325 333 Y C 0.690 176.590 175.900 0.001 0.000 0.984 333 Y CA -1.093 56.962 58.100 -0.076 0.000 1.248 333 Y CB 1.744 40.042 38.460 -0.270 0.000 1.116 333 Y HN -0.001 nan 8.280 nan 0.000 0.470 334 S N -0.004 115.779 115.700 0.138 0.000 2.561 334 S HA -0.127 4.329 4.470 -0.023 0.000 0.225 334 S C 0.972 175.622 174.600 0.084 0.000 0.977 334 S CA 0.781 59.037 58.200 0.094 0.000 0.926 334 S CB -0.253 62.983 63.200 0.059 0.000 0.769 334 S HN 0.745 nan 8.310 nan 0.000 0.533 335 N N 1.137 119.891 118.700 0.090 0.000 2.314 335 N HA 0.080 4.807 4.740 -0.023 0.000 0.200 335 N C -0.386 175.151 175.510 0.044 0.000 1.135 335 N CA -0.086 52.998 53.050 0.056 0.000 0.835 335 N CB 0.132 38.644 38.487 0.041 0.000 0.989 335 N HN 0.330 nan 8.380 nan 0.000 0.478 336 V N 0.645 120.601 119.914 0.070 0.000 2.444 336 V HA 0.734 4.840 4.120 -0.023 0.000 0.294 336 V C -0.278 175.870 176.094 0.089 0.000 1.022 336 V CA -1.147 61.189 62.300 0.060 0.000 0.850 336 V CB 1.134 32.984 31.823 0.045 0.000 0.992 336 V HN 0.374 nan 8.190 nan 0.000 0.426 337 A N 6.121 128.977 122.820 0.059 0.000 2.337 337 A HA 0.959 5.265 4.320 -0.023 0.000 0.329 337 A C -0.887 176.727 177.584 0.051 0.000 1.146 337 A CA -0.562 51.511 52.037 0.060 0.000 0.800 337 A CB 1.030 20.062 19.000 0.053 0.000 1.220 337 A HN 0.761 nan 8.150 nan 0.000 0.472 338 I N 1.122 121.723 120.570 0.052 0.000 2.498 338 I HA 0.598 4.755 4.170 -0.023 0.000 0.290 338 I C 0.111 176.262 176.117 0.057 0.000 1.032 338 I CA -0.428 60.898 61.300 0.043 0.000 1.073 338 I CB 2.300 40.311 38.000 0.019 0.000 1.251 338 I HN 0.704 nan 8.210 nan 0.000 0.426 339 A N 5.145 128.020 122.820 0.091 0.000 2.340 339 A HA 0.947 5.253 4.320 -0.023 0.000 0.297 339 A C -0.746 176.942 177.584 0.174 0.000 1.195 339 A CA -0.335 51.796 52.037 0.155 0.000 0.769 339 A CB 1.168 20.333 19.000 0.276 0.000 1.163 339 A HN 0.844 nan 8.150 nan 0.000 0.472 340 A N 0.982 123.744 122.820 -0.097 0.000 2.594 340 A HA 0.849 5.155 4.320 -0.023 0.000 0.291 340 A C 0.605 177.925 177.584 -0.440 0.000 1.105 340 A CA -0.049 51.925 52.037 -0.104 0.000 0.694 340 A CB 0.637 19.626 19.000 -0.019 0.000 1.291 340 A HN 2.632 nan 8.150 nan 0.000 0.410 341 G N -0.987 107.703 108.800 -0.183 0.000 2.225 341 G HA2 -0.195 3.752 3.960 -0.023 0.000 0.264 341 G HA3 -0.195 3.752 3.960 -0.023 0.000 0.264 341 G C 0.173 174.950 174.900 -0.205 0.000 1.060 341 G CA 0.588 45.606 45.100 -0.138 0.000 0.833 341 G HN 0.954 nan 8.290 nan 0.000 0.498 342 F N 0.970 120.888 119.950 -0.054 0.000 2.699 342 F HA 0.193 4.706 4.527 -0.024 0.000 0.298 342 F C 2.016 177.786 175.800 -0.050 0.000 1.154 342 F CA 1.089 58.945 58.000 -0.239 0.000 1.457 342 F CB 0.189 38.895 39.000 -0.490 0.000 1.106 342 F HN 0.345 nan 8.300 nan 0.000 0.585 343 S N 0.038 115.821 115.700 0.139 0.000 3.587 343 S HA -0.170 4.286 4.470 -0.023 0.000 0.337 343 S C 1.461 176.028 174.600 -0.055 0.000 1.119 343 S CA 0.577 58.844 58.200 0.112 0.000 0.976 343 S CB -1.876 61.461 63.200 0.228 0.000 0.922 343 S HN 1.063 nan 8.310 nan 0.000 0.503 344 G N 1.087 109.682 108.800 -0.342 0.000 2.162 344 G HA2 -0.332 3.615 3.960 -0.023 0.000 0.260 344 G HA3 -0.332 3.615 3.960 -0.023 0.000 0.260 344 G C 0.025 174.783 174.900 -0.237 0.000 0.976 344 G CA 0.780 45.261 45.100 -1.033 0.000 0.655 344 G HN 1.525 nan 8.290 nan 0.000 0.533 345 H N -2.119 116.957 119.070 0.010 0.000 2.904 345 H HA 0.452 4.995 4.556 -0.023 0.000 0.242 345 H C 1.272 176.880 175.328 0.468 0.000 1.193 345 H CA 0.516 56.692 56.048 0.213 0.000 0.946 345 H CB -0.041 29.866 29.762 0.241 0.000 2.135 345 H HN 0.373 nan 8.280 nan 0.000 0.652 346 G N 0.338 109.199 108.800 0.101 0.000 2.662 346 G HA2 -0.104 3.842 3.960 -0.023 0.000 0.212 346 G HA3 -0.104 3.842 3.960 -0.023 0.000 0.212 346 G C 1.060 175.930 174.900 -0.050 0.000 1.141 346 G CA -0.103 44.925 45.100 -0.120 0.000 0.797 346 G HN 0.294 nan 8.290 nan 0.000 0.531 347 F N 2.758 122.685 119.950 -0.038 0.000 2.134 347 F HA -0.093 4.420 4.527 -0.023 0.000 0.299 347 F C 2.834 178.670 175.800 0.060 0.000 1.097 347 F CA 1.979 59.964 58.000 -0.026 0.000 1.264 347 F CB 0.125 39.105 39.000 -0.034 0.000 1.001 347 F HN 0.219 nan 8.300 nan 0.000 0.479 348 K N -0.739 119.729 120.400 0.113 0.000 2.211 348 K HA -0.212 4.094 4.320 -0.023 0.000 0.204 348 K C 1.508 178.071 176.600 -0.062 0.000 1.047 348 K CA 1.948 58.236 56.287 0.002 0.000 0.935 348 K CB -1.050 31.335 32.500 -0.192 0.000 0.728 348 K HN 0.340 nan 8.250 nan 0.000 0.452 349 F N 2.181 122.155 119.950 0.040 0.000 2.765 349 F HA 0.079 4.592 4.527 -0.023 0.000 0.302 349 F C 2.291 177.897 175.800 -0.323 0.000 1.111 349 F CA 0.266 58.184 58.000 -0.136 0.000 1.359 349 F CB 0.250 39.251 39.000 0.001 0.000 1.097 349 F HN 0.134 nan 8.300 nan 0.000 0.577 350 S N -0.391 115.199 115.700 -0.183 0.000 2.399 350 S HA -0.216 4.240 4.470 -0.023 0.000 0.231 350 S C 2.236 176.638 174.600 -0.330 0.000 1.022 350 S CA 1.228 59.224 58.200 -0.341 0.000 0.983 350 S CB -0.946 61.918 63.200 -0.559 0.000 0.803 350 S HN 0.429 nan 8.310 nan 0.000 0.480 351 S N 1.598 116.964 115.700 -0.556 0.000 2.348 351 S HA -0.049 4.407 4.470 -0.023 0.000 0.221 351 S C 1.876 176.163 174.600 -0.521 0.000 1.033 351 S CA 1.023 58.828 58.200 -0.658 0.000 1.010 351 S CB -1.184 61.149 63.200 -1.445 0.000 0.891 351 S HN 0.403 nan 8.310 nan 0.000 0.442 352 V N 1.395 120.947 119.914 -0.604 0.000 2.667 352 V HA -0.040 4.066 4.120 -0.023 0.000 0.252 352 V C 2.357 178.136 176.094 -0.525 0.000 1.065 352 V CA 1.391 63.287 62.300 -0.673 0.000 1.083 352 V CB -0.358 30.889 31.823 -0.959 0.000 0.692 352 V HN 0.483 nan 8.190 nan 0.000 0.468 353 V N 0.733 120.422 119.914 -0.376 0.000 2.358 353 V HA -0.102 4.004 4.120 -0.023 0.000 0.246 353 V C 2.706 178.737 176.094 -0.105 0.000 1.047 353 V CA 2.036 64.269 62.300 -0.111 0.000 1.035 353 V CB -1.366 30.413 31.823 -0.074 0.000 0.658 353 V HN 0.616 nan 8.190 nan 0.000 0.452 354 G N -0.535 108.165 108.800 -0.167 0.000 2.440 354 G HA2 -0.322 3.625 3.960 -0.023 0.000 0.218 354 G HA3 -0.322 3.625 3.960 -0.023 0.000 0.218 354 G C 1.524 176.358 174.900 -0.110 0.000 1.154 354 G CA 1.037 46.094 45.100 -0.072 0.000 0.767 354 G HN 0.586 nan 8.290 nan 0.000 0.552 355 E N -0.166 119.753 120.200 -0.467 0.000 2.077 355 E HA -0.140 4.196 4.350 -0.023 0.000 0.193 355 E C 2.475 178.987 176.600 -0.146 0.000 0.989 355 E CA 1.577 57.646 56.400 -0.551 0.000 0.800 355 E CB -0.185 29.108 29.700 -0.679 0.000 0.746 355 E HN 0.371 nan 8.360 nan 0.000 0.452 356 T N 1.287 115.828 114.554 -0.021 0.000 2.737 356 T HA -0.099 4.237 4.350 -0.023 0.000 0.265 356 T C 1.883 176.628 174.700 0.074 0.000 1.038 356 T CA 1.137 63.317 62.100 0.134 0.000 1.144 356 T CB -0.175 68.853 68.868 0.267 0.000 0.866 356 T HN 0.153 nan 8.240 nan 0.000 0.434 357 L N 0.751 122.003 121.223 0.047 0.000 2.083 357 L HA -0.087 4.240 4.340 -0.023 0.000 0.209 357 L C 2.989 179.874 176.870 0.025 0.000 1.083 357 L CA 1.149 56.015 54.840 0.042 0.000 0.752 357 L CB -0.612 41.468 42.059 0.035 0.000 0.899 357 L HN 0.244 nan 8.230 nan 0.000 0.433 358 A N -0.609 122.218 122.820 0.012 0.000 1.930 358 A HA -0.216 4.090 4.320 -0.023 0.000 0.217 358 A C 2.227 179.810 177.584 -0.002 0.000 1.175 358 A CA 1.325 53.367 52.037 0.008 0.000 0.627 358 A CB -0.342 18.673 19.000 0.026 0.000 0.815 358 A HN 0.458 nan 8.150 nan 0.000 0.443 359 Q N -0.507 119.289 119.800 -0.007 0.000 2.079 359 Q HA -0.018 4.308 4.340 -0.023 0.000 0.200 359 Q C 2.047 178.050 176.000 0.004 0.000 0.974 359 Q CA 1.242 57.038 55.803 -0.012 0.000 0.840 359 Q CB -0.260 28.464 28.738 -0.022 0.000 0.898 359 Q HN 0.662 nan 8.270 nan 0.000 0.430 360 L N 0.006 121.243 121.223 0.022 0.000 2.056 360 L HA -0.149 4.178 4.340 -0.023 0.000 0.207 360 L C 2.457 179.343 176.870 0.025 0.000 1.078 360 L CA 0.932 55.789 54.840 0.029 0.000 0.749 360 L CB -0.496 41.590 42.059 0.046 0.000 0.901 360 L HN 0.209 nan 8.230 nan 0.000 0.433 361 A N -0.070 122.763 122.820 0.022 0.000 1.930 361 A HA -0.175 4.131 4.320 -0.023 0.000 0.217 361 A C 2.384 179.976 177.584 0.013 0.000 1.175 361 A CA 2.104 54.153 52.037 0.019 0.000 0.627 361 A CB -0.730 18.279 19.000 0.015 0.000 0.815 361 A HN 0.515 nan 8.150 nan 0.000 0.443 362 T N -3.966 110.591 114.554 0.006 0.000 3.031 362 T HA -0.008 4.329 4.350 -0.023 0.000 0.254 362 T C 1.552 176.252 174.700 0.001 0.000 1.060 362 T CA 1.716 63.816 62.100 0.000 0.000 1.135 362 T CB -0.380 68.483 68.868 -0.009 0.000 0.896 362 T HN 0.563 nan 8.240 nan 0.000 0.472 363 T N -2.864 111.690 114.554 0.000 0.000 3.004 363 T HA 0.498 4.835 4.350 -0.023 0.000 0.266 363 T C 1.860 176.563 174.700 0.004 0.000 0.986 363 T CA 0.676 62.775 62.100 -0.002 0.000 0.902 363 T CB -0.065 68.796 68.868 -0.012 0.000 1.118 363 T HN 0.858 nan 8.240 nan 0.000 0.522 364 G N 2.422 111.229 108.800 0.012 0.000 2.168 364 G HA2 -0.278 3.668 3.960 -0.023 0.000 0.263 364 G HA3 -0.278 3.668 3.960 -0.023 0.000 0.263 364 G C -0.067 174.841 174.900 0.013 0.000 0.977 364 G CA 0.856 45.967 45.100 0.018 0.000 0.659 364 G HN 1.026 nan 8.290 nan 0.000 0.533 365 K N -1.930 118.473 120.400 0.006 0.000 2.533 365 K HA 0.797 5.104 4.320 -0.023 0.000 0.284 365 K C -1.300 175.298 176.600 -0.003 0.000 1.025 365 K CA -0.428 55.859 56.287 0.001 0.000 0.900 365 K CB 1.719 34.213 32.500 -0.010 0.000 1.519 365 K HN 0.413 nan 8.250 nan 0.000 0.432 366 T N -0.551 113.998 114.554 -0.007 0.000 2.916 366 T HA 0.191 4.527 4.350 -0.023 0.000 0.305 366 T C -0.010 174.651 174.700 -0.066 0.000 1.119 366 T CA -0.523 61.563 62.100 -0.022 0.000 1.008 366 T CB 1.802 70.702 68.868 0.053 0.000 1.129 366 T HN 0.611 nan 8.240 nan 0.000 0.480 367 E N 1.511 121.611 120.200 -0.167 0.000 2.268 367 E HA -0.020 4.316 4.350 -0.023 0.000 0.195 367 E C 0.106 176.597 176.600 -0.182 0.000 0.995 367 E CA 0.888 57.165 56.400 -0.206 0.000 0.836 367 E CB -0.156 29.372 29.700 -0.287 0.000 0.763 367 E HN 0.689 nan 8.360 nan 0.000 0.491 368 H N 0.458 119.549 119.070 0.036 0.000 2.629 368 H HA 0.085 4.627 4.556 -0.023 0.000 0.357 368 H C 0.056 175.376 175.328 -0.014 0.000 1.121 368 H CA -0.472 55.614 56.048 0.062 0.000 1.406 368 H CB 0.631 30.519 29.762 0.211 0.000 1.456 368 H HN -0.187 nan 8.280 nan 0.000 0.579 369 D N 2.999 123.439 120.400 0.066 0.000 2.374 369 D HA 0.017 4.643 4.640 -0.023 0.000 0.240 369 D C 0.374 176.534 176.300 -0.232 0.000 1.229 369 D CA -0.177 53.769 54.000 -0.090 0.000 0.895 369 D CB 0.015 40.742 40.800 -0.120 0.000 1.046 369 D HN 0.588 nan 8.370 nan 0.000 0.498 370 I N 0.755 121.209 120.570 -0.194 0.000 3.877 370 I HA 0.146 4.302 4.170 -0.023 0.000 0.332 370 I C 1.326 177.255 176.117 -0.314 0.000 1.525 370 I CA -0.450 60.695 61.300 -0.259 0.000 1.146 370 I CB 0.197 38.209 38.000 0.021 0.000 1.137 370 I HN 0.101 nan 8.210 nan 0.000 0.424 371 S N 2.414 117.913 115.700 -0.335 0.000 2.402 371 S HA -0.177 4.279 4.470 -0.023 0.000 0.229 371 S C 1.967 176.341 174.600 -0.376 0.000 1.021 371 S CA 1.204 59.238 58.200 -0.277 0.000 0.974 371 S CB -0.797 62.269 63.200 -0.223 0.000 0.800 371 S HN 0.772 nan 8.310 nan 0.000 0.484 372 I N -2.242 117.942 120.570 -0.643 0.000 2.700 372 I HA 0.072 4.228 4.170 -0.023 0.000 0.261 372 I C 1.190 176.918 176.117 -0.648 0.000 1.219 372 I CA 1.188 62.025 61.300 -0.772 0.000 1.463 372 I CB -0.689 36.642 38.000 -1.115 0.000 1.092 372 I HN 0.185 nan 8.210 nan 0.000 0.452 373 F N 0.954 120.733 119.950 -0.284 0.000 2.639 373 F HA 0.313 4.826 4.527 -0.023 0.000 0.302 373 F C 1.425 177.149 175.800 -0.127 0.000 1.097 373 F CA -0.753 57.129 58.000 -0.197 0.000 1.294 373 F CB 0.201 39.086 39.000 -0.193 0.000 1.027 373 F HN -0.055 nan 8.300 nan 0.000 0.550 374 S N 1.020 116.711 115.700 -0.015 0.000 2.568 374 S HA 0.035 4.491 4.470 -0.023 0.000 0.282 374 S C 1.187 175.781 174.600 -0.010 0.000 1.338 374 S CA -0.516 57.671 58.200 -0.021 0.000 1.045 374 S CB 0.697 63.859 63.200 -0.063 0.000 0.873 374 S HN 0.275 nan 8.310 nan 0.000 0.516 375 L N 4.579 125.791 121.223 -0.017 0.000 2.141 375 L HA 0.037 4.363 4.340 -0.023 0.000 0.209 375 L C 2.077 178.926 176.870 -0.034 0.000 1.094 375 L CA 1.650 56.472 54.840 -0.030 0.000 0.763 375 L CB -1.152 40.876 42.059 -0.050 0.000 0.908 375 L HN 0.807 nan 8.230 nan 0.000 0.437 376 N N -0.363 118.315 118.700 -0.037 0.000 2.461 376 N HA -0.090 4.636 4.740 -0.023 0.000 0.188 376 N C 0.650 176.140 175.510 -0.033 0.000 1.134 376 N CA -0.246 52.782 53.050 -0.037 0.000 0.878 376 N CB 0.262 38.726 38.487 -0.040 0.000 0.972 376 N HN 0.241 nan 8.380 nan 0.000 0.456 377 R N 1.225 121.707 120.500 -0.031 0.000 2.583 377 R HA -0.105 4.222 4.340 -0.023 0.000 0.274 377 R C 0.118 176.409 176.300 -0.015 0.000 0.998 377 R CA 0.267 56.351 56.100 -0.027 0.000 1.081 377 R CB 0.554 30.844 30.300 -0.017 0.000 0.940 377 R HN 0.035 nan 8.270 nan 0.000 0.413 378 D N 3.447 123.838 120.400 -0.015 0.000 2.149 378 D HA -0.147 4.479 4.640 -0.023 0.000 0.198 378 D C 1.587 177.889 176.300 0.002 0.000 0.990 378 D CA 2.007 56.002 54.000 -0.008 0.000 0.839 378 D CB -0.062 40.732 40.800 -0.009 0.000 0.948 378 D HN 0.702 nan 8.370 nan 0.000 0.460 379 A N 0.014 122.841 122.820 0.013 0.000 2.125 379 A HA -0.077 4.230 4.320 -0.023 0.000 0.219 379 A C 1.898 179.494 177.584 0.020 0.000 1.156 379 A CA 0.730 52.781 52.037 0.023 0.000 0.671 379 A CB -0.493 18.534 19.000 0.046 0.000 0.794 379 A HN 0.278 nan 8.150 nan 0.000 0.459 380 L N -1.326 119.905 121.223 0.013 0.000 2.611 380 L HA 0.195 4.521 4.340 -0.023 0.000 0.229 380 L C 1.287 178.157 176.870 -0.001 0.000 1.137 380 L CA 0.209 55.053 54.840 0.007 0.000 0.901 380 L CB -1.522 40.538 42.059 0.002 0.000 1.098 380 L HN 0.558 nan 8.230 nan 0.000 0.456 381 K N 0.000 120.400 120.400 -0.001 0.000 2.780 381 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 381 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 381 K CB 0.000 32.501 32.500 0.002 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543