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 2pzl_1_B DATA FIRST_RESID -6 DATA SEQUENCE LVPRGSHMRI LITGGAGCLG SNLIEHWLPQ GHEILVIDNF ATGKREVLPP DATA SEQUENCE VAGLSVIEGS VTDAGLLERA FDSFKPTHVV HSAAAYKDPD DWAEDAATNV DATA SEQUENCE QGSINVAKAA SKAGVKRLLN FQTALCYGRP ATVPIPIDSP TAPFTSYGIS DATA SEQUENCE KTAGEAFLMM SDVPVVSLRL ANVTGPRLAI GPIPTFYKRL KAGQKCFCSD DATA SEQUENCE TVRDFLDMSD FLAIADLSLQ EGRPTGVFNV STGEGHSIKE VFDVVLDYVG DATA SEQUENCE AXXXXPVPVV APGADDVPSV VLDPSKTETE FGWKAKVDFK DTITGQLAWY DATA SEQUENCE DKYGVTDIFS HLS 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.775 176.870 -0.158 0.000 1.165 -6 L CA 0.000 54.679 54.840 -0.268 0.000 0.813 -6 L CB 0.000 41.906 42.059 -0.254 0.000 0.961 -5 V N -1.023 118.809 119.914 -0.137 0.000 2.769 -5 V HA 0.768 4.888 4.120 -0.000 0.000 0.312 -5 V C -2.630 173.498 176.094 0.056 0.000 1.061 -5 V CA -2.197 60.091 62.300 -0.020 0.000 0.931 -5 V CB 1.143 32.941 31.823 -0.042 0.000 1.010 -5 V HN 0.296 nan 8.190 nan 0.000 0.433 -4 P HA 0.178 nan 4.420 nan 0.000 0.264 -4 P C -0.411 176.907 177.300 0.029 0.000 1.193 -4 P CA 0.158 63.245 63.100 -0.022 0.000 0.763 -4 P CB 0.199 31.884 31.700 -0.025 0.000 0.810 -3 R N 2.867 123.374 120.500 0.011 0.000 2.458 -3 R HA 0.247 4.587 4.340 -0.000 0.000 0.303 -3 R C 1.540 177.856 176.300 0.028 0.000 1.013 -3 R CA 1.107 57.215 56.100 0.012 0.000 1.026 -3 R CB -0.656 29.645 30.300 0.001 0.000 0.948 -3 R HN 0.878 nan 8.270 nan 0.000 0.417 -2 G N 1.508 110.329 108.800 0.036 0.000 2.253 -2 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.251 -2 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.251 -2 G C 0.360 175.295 174.900 0.057 0.000 0.998 -2 G CA 0.428 45.552 45.100 0.040 0.000 0.621 -2 G HN 0.691 nan 8.290 nan 0.000 0.524 -1 S N -0.726 115.020 115.700 0.076 0.000 2.941 -1 S HA 0.449 4.919 4.470 -0.000 0.000 0.248 -1 S C -0.221 174.459 174.600 0.133 0.000 0.962 -1 S CA 0.354 58.603 58.200 0.081 0.000 1.092 -1 S CB 0.079 63.311 63.200 0.054 0.000 1.113 -1 S HN 1.007 nan 8.310 nan 0.000 0.512 0 H N 2.421 121.525 119.070 0.057 0.000 2.964 0 H HA 0.421 4.977 4.556 -0.000 0.000 0.328 0 H C -0.082 175.295 175.328 0.081 0.000 1.030 0 H CA 0.614 56.721 56.048 0.099 0.000 1.445 0 H CB 0.351 30.130 29.762 0.028 0.000 1.449 0 H HN 0.425 nan 8.280 nan 0.000 0.581 1 M N 5.444 124.821 119.600 -0.372 0.000 2.336 1 M HA 0.360 4.839 4.480 -0.000 0.000 0.342 1 M C -0.114 175.882 176.300 -0.508 0.000 1.128 1 M CA -0.446 54.564 55.300 -0.484 0.000 1.016 1 M CB 1.822 33.898 32.600 -0.873 0.000 1.665 1 M HN 0.560 nan 8.290 nan 0.000 0.445 2 R N 3.875 124.241 120.500 -0.223 0.000 2.204 2 R HA 0.526 4.866 4.340 -0.000 0.000 0.341 2 R C -1.057 175.309 176.300 0.111 0.000 1.035 2 R CA -0.165 55.886 56.100 -0.081 0.000 0.887 2 R CB 0.241 30.400 30.300 -0.236 0.000 1.114 2 R HN 0.639 nan 8.270 nan 0.000 0.473 3 I N 4.431 125.093 120.570 0.154 0.000 2.354 3 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 3 I C -0.137 175.990 176.117 0.016 0.000 1.007 3 I CA -0.731 60.577 61.300 0.014 0.000 1.167 3 I CB 1.433 39.305 38.000 -0.213 0.000 1.320 3 I HN 0.382 nan 8.210 nan 0.000 0.458 4 L N 7.896 129.092 121.223 -0.045 0.000 2.283 4 L HA 0.480 4.820 4.340 -0.000 0.000 0.287 4 L C -0.544 176.264 176.870 -0.104 0.000 1.073 4 L CA -0.166 54.531 54.840 -0.238 0.000 0.822 4 L CB 0.335 42.137 42.059 -0.429 0.000 1.186 4 L HN 0.538 nan 8.230 nan 0.000 0.436 5 I N 4.679 125.201 120.570 -0.080 0.000 2.359 5 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 5 I C 0.442 176.563 176.117 0.006 0.000 1.018 5 I CA -0.536 60.781 61.300 0.030 0.000 1.173 5 I CB 1.454 39.524 38.000 0.116 0.000 1.326 5 I HN 0.545 nan 8.210 nan 0.000 0.462 6 T N 1.670 116.256 114.554 0.052 0.000 2.884 6 T HA 0.454 4.804 4.350 -0.000 0.000 0.298 6 T C 1.126 175.838 174.700 0.019 0.000 0.998 6 T CA 0.306 62.435 62.100 0.049 0.000 1.124 6 T CB 1.446 70.419 68.868 0.174 0.000 0.931 6 T HN 1.036 nan 8.240 nan 0.000 0.531 7 G N 1.968 110.750 108.800 -0.031 0.000 2.143 7 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.249 7 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.249 7 G C 1.027 175.927 174.900 0.001 0.000 0.981 7 G CA 0.126 45.209 45.100 -0.030 0.000 0.665 7 G HN 1.427 nan 8.290 nan 0.000 0.528 8 G N 0.117 108.915 108.800 -0.003 0.000 2.535 8 G HA2 0.266 4.226 3.960 -0.000 0.000 0.218 8 G HA3 0.266 4.226 3.960 -0.000 0.000 0.218 8 G C 1.596 176.522 174.900 0.043 0.000 1.122 8 G CA 1.910 47.032 45.100 0.038 0.000 0.769 8 G HN 1.602 nan 8.290 nan 0.000 0.549 9 A N 0.139 122.970 122.820 0.019 0.000 2.218 9 A HA 0.548 4.868 4.320 -0.000 0.000 0.209 9 A C 1.651 179.279 177.584 0.074 0.000 1.168 9 A CA 0.736 52.828 52.037 0.090 0.000 0.804 9 A CB -0.160 18.959 19.000 0.198 0.000 0.834 9 A HN 0.481 nan 8.150 nan 0.000 0.482 10 G N -1.756 107.069 108.800 0.041 0.000 2.611 10 G HA2 0.180 4.140 3.960 -0.000 0.000 0.273 10 G HA3 0.180 4.140 3.960 -0.000 0.000 0.273 10 G C 1.223 176.126 174.900 0.006 0.000 1.305 10 G CA 0.241 45.362 45.100 0.035 0.000 1.010 10 G HN 0.395 nan 8.290 nan 0.000 0.509 11 C N -0.987 118.294 119.300 -0.031 0.000 2.436 11 C HA -0.039 4.420 4.460 -0.000 0.000 0.277 11 C C 2.874 177.779 174.990 -0.142 0.000 1.241 11 C CA 0.999 59.960 59.018 -0.095 0.000 1.721 11 C CB -1.105 26.554 27.740 -0.135 0.000 2.043 11 C HN 0.473 nan 8.230 nan 0.000 0.472 12 L N 1.646 122.759 121.223 -0.184 0.000 2.027 12 L HA 0.128 4.468 4.340 -0.000 0.000 0.206 12 L C 2.863 179.720 176.870 -0.021 0.000 1.074 12 L CA 2.299 56.992 54.840 -0.246 0.000 0.745 12 L CB -1.823 39.975 42.059 -0.434 0.000 0.898 12 L HN 0.520 nan 8.230 nan 0.000 0.433 13 G N -0.945 107.889 108.800 0.058 0.000 2.469 13 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 13 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 13 G C 1.725 176.674 174.900 0.082 0.000 1.150 13 G CA 1.427 46.599 45.100 0.119 0.000 0.763 13 G HN 0.532 nan 8.290 nan 0.000 0.561 14 S N 0.496 116.221 115.700 0.042 0.000 2.387 14 S HA -0.054 4.415 4.470 -0.000 0.000 0.226 14 S C 2.064 176.685 174.600 0.035 0.000 1.026 14 S CA 1.087 59.314 58.200 0.046 0.000 0.972 14 S CB -0.388 62.833 63.200 0.036 0.000 0.814 14 S HN 0.358 nan 8.310 nan 0.000 0.477 15 N N 1.565 120.262 118.700 -0.006 0.000 2.120 15 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 15 N C 1.571 177.052 175.510 -0.050 0.000 1.024 15 N CA 1.067 54.102 53.050 -0.025 0.000 0.852 15 N CB -0.444 37.994 38.487 -0.081 0.000 1.003 15 N HN 0.257 nan 8.380 nan 0.000 0.424 16 L N 1.728 122.904 121.223 -0.078 0.000 2.046 16 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 16 L C 2.289 179.073 176.870 -0.144 0.000 1.077 16 L CA 1.050 55.708 54.840 -0.304 0.000 0.747 16 L CB -1.145 40.738 42.059 -0.293 0.000 0.896 16 L HN 0.153 nan 8.230 nan 0.000 0.432 17 I N -0.508 120.109 120.570 0.079 0.000 2.226 17 I HA -0.301 3.868 4.170 -0.000 0.000 0.245 17 I C 2.184 178.392 176.117 0.152 0.000 1.100 17 I CA 1.151 62.561 61.300 0.182 0.000 1.374 17 I CB -0.248 37.842 38.000 0.150 0.000 1.057 17 I HN 0.346 nan 8.210 nan 0.000 0.413 18 E N -0.567 119.697 120.200 0.105 0.000 2.338 18 E HA -0.255 4.094 4.350 -0.000 0.000 0.197 18 E C 1.796 178.469 176.600 0.121 0.000 1.007 18 E CA 0.822 57.291 56.400 0.115 0.000 0.849 18 E CB -0.083 29.694 29.700 0.128 0.000 0.774 18 E HN 0.548 nan 8.360 nan 0.000 0.506 19 H N -1.170 117.874 119.070 -0.044 0.000 2.451 19 H HA -0.030 4.526 4.556 -0.000 0.000 0.294 19 H C 1.276 176.644 175.328 0.066 0.000 1.028 19 H CA 0.986 56.976 56.048 -0.097 0.000 1.349 19 H CB 0.153 29.712 29.762 -0.338 0.000 1.444 19 H HN 0.116 nan 8.280 nan 0.000 0.538 20 W N -0.369 120.940 121.300 0.016 0.000 2.683 20 W HA 0.116 4.776 4.660 -0.000 0.000 0.267 20 W C 1.837 178.399 176.519 0.071 0.000 1.243 20 W CA -0.076 57.293 57.345 0.040 0.000 1.380 20 W CB -0.705 28.827 29.460 0.119 0.000 1.063 20 W HN 0.257 nan 8.180 nan 0.000 0.599 21 L N 1.286 122.680 121.223 0.285 0.000 2.046 21 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 21 L C -0.578 176.350 176.870 0.097 0.000 1.077 21 L CA 2.018 56.966 54.840 0.179 0.000 0.747 21 L CB -1.799 40.350 42.059 0.152 0.000 0.896 21 L HN -0.261 nan 8.230 nan 0.000 0.432 22 P HA -0.173 nan 4.420 nan 0.000 0.221 22 P C 1.103 178.402 177.300 -0.002 0.000 1.145 22 P CA 1.239 64.362 63.100 0.038 0.000 0.795 22 P CB -0.017 31.707 31.700 0.040 0.000 0.775 23 Q N -2.222 117.560 119.800 -0.031 0.000 2.424 23 Q HA 0.198 4.538 4.340 -0.000 0.000 0.204 23 Q C 1.314 177.172 176.000 -0.236 0.000 0.933 23 Q CA 0.729 56.451 55.803 -0.135 0.000 0.929 23 Q CB 0.011 28.650 28.738 -0.165 0.000 1.037 23 Q HN 0.240 nan 8.270 nan 0.000 0.511 24 G N 0.345 109.052 108.800 -0.154 0.000 2.184 24 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.206 24 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.206 24 G C -0.085 174.812 174.900 -0.004 0.000 0.995 24 G CA -0.474 44.581 45.100 -0.076 0.000 0.651 24 G HN 0.318 nan 8.290 nan 0.000 0.511 25 H N 0.656 119.749 119.070 0.038 0.000 2.771 25 H HA 0.443 4.998 4.556 -0.000 0.000 0.364 25 H C 0.414 175.738 175.328 -0.007 0.000 1.133 25 H CA 0.541 56.501 56.048 -0.147 0.000 1.423 25 H CB 1.220 30.822 29.762 -0.266 0.000 1.425 25 H HN 0.363 nan 8.280 nan 0.000 0.606 26 E N 2.068 122.313 120.200 0.075 0.000 2.146 26 E HA 0.331 4.681 4.350 -0.000 0.000 0.282 26 E C -0.806 175.960 176.600 0.276 0.000 0.989 26 E CA -0.396 56.134 56.400 0.217 0.000 0.799 26 E CB 0.248 30.096 29.700 0.248 0.000 1.088 26 E HN 0.390 nan 8.360 nan 0.000 0.397 27 I N 4.939 125.654 120.570 0.241 0.000 2.433 27 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 27 I C -0.968 175.087 176.117 -0.103 0.000 1.001 27 I CA -1.300 60.067 61.300 0.112 0.000 1.119 27 I CB 1.469 39.539 38.000 0.116 0.000 1.289 27 I HN 0.428 nan 8.210 nan 0.000 0.438 28 L N 8.100 129.006 121.223 -0.530 0.000 2.305 28 L HA 0.570 4.910 4.340 -0.000 0.000 0.284 28 L C -0.813 175.832 176.870 -0.376 0.000 1.013 28 L CA -0.336 54.091 54.840 -0.688 0.000 0.819 28 L CB 1.575 42.721 42.059 -1.521 0.000 1.227 28 L HN 0.307 nan 8.230 nan 0.000 0.417 29 V N 6.597 126.389 119.914 -0.202 0.000 2.481 29 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 29 V C 0.135 176.148 176.094 -0.134 0.000 1.042 29 V CA -0.299 61.927 62.300 -0.123 0.000 0.928 29 V CB 1.628 33.425 31.823 -0.043 0.000 0.986 29 V HN 0.623 nan 8.190 nan 0.000 0.462 30 I N 4.337 124.831 120.570 -0.125 0.000 2.420 30 I HA 0.470 4.640 4.170 -0.000 0.000 0.282 30 I C -0.677 175.341 176.117 -0.165 0.000 1.019 30 I CA -0.053 61.176 61.300 -0.120 0.000 1.130 30 I CB 1.337 39.294 38.000 -0.073 0.000 1.262 30 I HN 0.570 nan 8.210 nan 0.000 0.454 31 D N 4.384 124.600 120.400 -0.306 0.000 2.645 31 D HA 0.240 4.880 4.640 -0.000 0.000 0.228 31 D C -0.241 175.657 176.300 -0.670 0.000 1.148 31 D CA -0.302 53.382 54.000 -0.527 0.000 0.860 31 D CB 2.252 42.562 40.800 -0.816 0.000 1.548 31 D HN 0.552 nan 8.370 nan 0.000 0.460 32 N N 1.462 119.865 118.700 -0.495 0.000 2.184 32 N HA 0.016 4.756 4.740 -0.000 0.000 0.206 32 N C 0.181 175.634 175.510 -0.094 0.000 1.151 32 N CA -0.146 52.763 53.050 -0.235 0.000 0.878 32 N CB -0.278 38.154 38.487 -0.091 0.000 1.014 32 N HN 0.420 nan 8.380 nan 0.000 0.512 33 F N -0.514 119.428 119.950 -0.013 0.000 3.091 33 F HA -0.272 4.255 4.527 -0.000 0.000 0.288 33 F C 1.613 177.393 175.800 -0.034 0.000 0.907 33 F CA 0.215 58.204 58.000 -0.018 0.000 1.028 33 F CB -2.023 36.968 39.000 -0.013 0.000 1.022 33 F HN 0.295 nan 8.300 nan 0.000 0.665 34 A N -0.228 122.605 122.820 0.020 0.000 1.902 34 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 34 A C 2.116 179.671 177.584 -0.048 0.000 1.181 34 A CA 2.546 54.564 52.037 -0.032 0.000 0.623 34 A CB -0.490 18.449 19.000 -0.101 0.000 0.818 34 A HN 0.685 nan 8.150 nan 0.000 0.443 35 T N -4.554 109.977 114.554 -0.039 0.000 2.966 35 T HA 0.398 4.748 4.350 -0.000 0.000 0.254 35 T C 1.000 175.735 174.700 0.058 0.000 0.961 35 T CA 0.463 62.550 62.100 -0.021 0.000 0.915 35 T CB -0.302 68.523 68.868 -0.073 0.000 1.186 35 T HN 0.551 nan 8.240 nan 0.000 0.505 36 G N 1.757 110.610 108.800 0.088 0.000 2.539 36 G HA2 0.522 4.482 3.960 -0.000 0.000 0.258 36 G HA3 0.522 4.482 3.960 -0.000 0.000 0.258 36 G C -0.677 174.378 174.900 0.258 0.000 1.202 36 G CA -0.514 44.675 45.100 0.147 0.000 0.851 36 G HN 0.115 nan 8.290 nan 0.000 0.556 37 K N 0.668 121.196 120.400 0.212 0.000 2.221 37 K HA 0.279 4.599 4.320 -0.000 0.000 0.258 37 K C 1.240 177.899 176.600 0.097 0.000 0.944 37 K CA -0.730 55.633 56.287 0.127 0.000 0.823 37 K CB 2.380 34.919 32.500 0.065 0.000 1.113 37 K HN 0.546 nan 8.250 nan 0.000 0.431 38 R N 1.165 121.581 120.500 -0.140 0.000 2.189 38 R HA -0.117 4.223 4.340 -0.000 0.000 0.223 38 R C 0.928 177.169 176.300 -0.098 0.000 1.092 38 R CA 1.193 57.125 56.100 -0.282 0.000 0.989 38 R CB 0.134 30.101 30.300 -0.554 0.000 0.876 38 R HN 0.553 nan 8.270 nan 0.000 0.457 39 E N 0.459 120.620 120.200 -0.066 0.000 2.268 39 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 39 E C 1.636 178.213 176.600 -0.040 0.000 0.995 39 E CA 1.057 57.425 56.400 -0.053 0.000 0.836 39 E CB 0.116 29.788 29.700 -0.047 0.000 0.763 39 E HN 0.293 nan 8.360 nan 0.000 0.491 40 V N -1.600 118.314 119.914 0.001 0.000 3.646 40 V HA 0.184 4.304 4.120 -0.000 0.000 0.277 40 V C 0.437 176.548 176.094 0.027 0.000 1.274 40 V CA 0.223 62.528 62.300 0.007 0.000 1.164 40 V CB -0.541 31.303 31.823 0.034 0.000 0.926 40 V HN 0.061 nan 8.190 nan 0.000 0.442 41 L N 3.223 124.466 121.223 0.033 0.000 2.495 41 L HA 0.497 4.837 4.340 -0.000 0.000 0.248 41 L C -2.352 174.529 176.870 0.019 0.000 1.229 41 L CA -1.419 53.451 54.840 0.049 0.000 0.942 41 L CB 1.264 43.386 42.059 0.103 0.000 1.242 41 L HN 0.137 nan 8.230 nan 0.000 0.484 42 P HA 0.173 nan 4.420 nan 0.000 0.272 42 P C -2.474 174.830 177.300 0.006 0.000 1.223 42 P CA -1.317 61.776 63.100 -0.012 0.000 0.784 42 P CB -0.025 31.660 31.700 -0.026 0.000 0.923 43 P HA 0.034 nan 4.420 nan 0.000 0.259 43 P C -0.189 177.121 177.300 0.017 0.000 1.635 43 P CA 0.166 63.273 63.100 0.012 0.000 1.199 43 P CB -0.285 31.418 31.700 0.006 0.000 1.850 44 V N 0.006 119.936 119.914 0.026 0.000 2.815 44 V HA 0.856 4.976 4.120 -0.000 0.000 0.314 44 V C 0.194 176.314 176.094 0.043 0.000 1.064 44 V CA -1.743 60.576 62.300 0.031 0.000 0.952 44 V CB 1.569 33.411 31.823 0.033 0.000 1.020 44 V HN 0.386 nan 8.190 nan 0.000 0.439 45 A N 2.015 124.860 122.820 0.043 0.000 2.511 45 A HA 0.582 4.902 4.320 -0.000 0.000 0.242 45 A C 1.526 179.151 177.584 0.068 0.000 1.069 45 A CA 0.651 52.718 52.037 0.051 0.000 0.763 45 A CB -0.425 18.599 19.000 0.041 0.000 1.001 45 A HN 2.800 nan 8.150 nan 0.000 0.498 46 G N 0.139 108.992 108.800 0.087 0.000 2.217 46 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.246 46 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.246 46 G C -0.035 174.942 174.900 0.129 0.000 0.990 46 G CA 0.472 45.644 45.100 0.119 0.000 0.627 46 G HN 1.785 nan 8.290 nan 0.000 0.522 47 L N 2.485 123.766 121.223 0.097 0.000 2.342 47 L HA 0.821 5.161 4.340 -0.000 0.000 0.276 47 L C -0.110 176.792 176.870 0.054 0.000 0.997 47 L CA -0.613 54.273 54.840 0.077 0.000 0.838 47 L CB 1.799 43.901 42.059 0.072 0.000 1.224 47 L HN 0.146 nan 8.230 nan 0.000 0.416 48 S N 3.558 119.273 115.700 0.025 0.000 2.549 48 S HA 0.866 5.336 4.470 -0.000 0.000 0.297 48 S C -0.714 173.863 174.600 -0.037 0.000 1.115 48 S CA -0.722 57.478 58.200 0.000 0.000 1.059 48 S CB 2.053 65.255 63.200 0.002 0.000 1.046 48 S HN 0.387 nan 8.310 nan 0.000 0.506 49 V N 2.743 122.656 119.914 -0.002 0.000 2.577 49 V HA 0.481 4.601 4.120 -0.000 0.000 0.303 49 V C -0.821 175.289 176.094 0.027 0.000 1.042 49 V CA -0.536 61.777 62.300 0.021 0.000 0.872 49 V CB 1.443 33.326 31.823 0.100 0.000 0.998 49 V HN 0.815 nan 8.190 nan 0.000 0.423 50 I N 3.274 123.843 120.570 -0.002 0.000 2.355 50 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 50 I C 0.224 176.355 176.117 0.023 0.000 0.999 50 I CA -0.406 60.900 61.300 0.011 0.000 1.163 50 I CB 1.804 39.790 38.000 -0.022 0.000 1.316 50 I HN 0.696 nan 8.210 nan 0.000 0.454 51 E N 5.582 125.841 120.200 0.099 0.000 2.217 51 E HA 0.536 4.886 4.350 -0.000 0.000 0.279 51 E C -0.136 176.489 176.600 0.041 0.000 1.068 51 E CA -0.101 56.379 56.400 0.133 0.000 0.882 51 E CB 0.669 30.542 29.700 0.288 0.000 1.039 51 E HN 0.839 nan 8.360 nan 0.000 0.418 52 G N 2.071 110.853 108.800 -0.030 0.000 2.356 52 G HA2 0.268 4.228 3.960 -0.000 0.000 0.294 52 G HA3 0.268 4.228 3.960 -0.000 0.000 0.294 52 G C -1.465 173.410 174.900 -0.042 0.000 1.423 52 G CA -0.558 44.531 45.100 -0.018 0.000 0.806 52 G HN 0.406 nan 8.290 nan 0.000 0.527 53 S N -1.363 114.329 115.700 -0.014 0.000 2.537 53 S HA 0.489 4.959 4.470 -0.000 0.000 0.301 53 S C 1.571 176.180 174.600 0.015 0.000 1.092 53 S CA 0.069 58.264 58.200 -0.008 0.000 1.048 53 S CB 1.526 64.725 63.200 -0.001 0.000 1.053 53 S HN 1.763 nan 8.310 nan 0.000 0.501 54 V N 2.372 122.307 119.914 0.035 0.000 2.913 54 V HA -0.003 4.117 4.120 -0.000 0.000 0.260 54 V C 2.128 178.245 176.094 0.037 0.000 1.098 54 V CA 2.005 64.345 62.300 0.067 0.000 1.121 54 V CB -1.969 29.941 31.823 0.145 0.000 0.714 54 V HN 0.990 nan 8.190 nan 0.000 0.487 55 T N -2.667 111.902 114.554 0.024 0.000 2.995 55 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 55 T C 0.959 175.659 174.700 -0.001 0.000 1.091 55 T CA 0.963 63.067 62.100 0.008 0.000 1.128 55 T CB -0.532 68.341 68.868 0.009 0.000 0.891 55 T HN 0.500 nan 8.240 nan 0.000 0.492 56 D N 1.505 121.909 120.400 0.007 0.000 2.435 56 D HA 0.485 5.125 4.640 -0.000 0.000 0.230 56 D C 1.276 177.580 176.300 0.006 0.000 1.215 56 D CA 0.047 54.051 54.000 0.006 0.000 0.947 56 D CB 0.834 41.641 40.800 0.012 0.000 1.048 56 D HN 0.328 nan 8.370 nan 0.000 0.512 57 A N 3.159 125.973 122.820 -0.009 0.000 1.972 57 A HA -0.055 4.264 4.320 -0.000 0.000 0.219 57 A C 2.026 179.606 177.584 -0.007 0.000 1.169 57 A CA 1.632 53.656 52.037 -0.022 0.000 0.635 57 A CB -0.381 18.594 19.000 -0.042 0.000 0.810 57 A HN 0.572 nan 8.150 nan 0.000 0.446 58 G N -0.413 108.388 108.800 0.002 0.000 2.394 58 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.215 58 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.215 58 G C 1.530 176.449 174.900 0.032 0.000 1.165 58 G CA 0.863 45.970 45.100 0.013 0.000 0.784 58 G HN 0.480 nan 8.290 nan 0.000 0.535 59 L N 0.152 121.396 121.223 0.034 0.000 2.079 59 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 59 L C 2.715 179.632 176.870 0.080 0.000 1.081 59 L CA 1.113 55.980 54.840 0.046 0.000 0.752 59 L CB -0.109 41.971 42.059 0.034 0.000 0.896 59 L HN 0.175 nan 8.230 nan 0.000 0.433 60 L N -0.531 120.749 121.223 0.095 0.000 2.056 60 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 60 L C 2.704 179.721 176.870 0.244 0.000 1.078 60 L CA 1.501 56.458 54.840 0.195 0.000 0.749 60 L CB -0.794 41.345 42.059 0.132 0.000 0.901 60 L HN 0.424 nan 8.230 nan 0.000 0.433 61 E N 0.977 121.237 120.200 0.101 0.000 2.110 61 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 61 E C 2.230 178.909 176.600 0.132 0.000 0.988 61 E CA 1.378 57.827 56.400 0.081 0.000 0.804 61 E CB 0.078 29.787 29.700 0.014 0.000 0.745 61 E HN 0.365 nan 8.360 nan 0.000 0.458 62 R N 0.030 120.595 120.500 0.108 0.000 2.066 62 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 62 R C 2.523 178.894 176.300 0.117 0.000 1.131 62 R CA 1.480 57.637 56.100 0.095 0.000 0.955 62 R CB -0.346 29.993 30.300 0.065 0.000 0.851 62 R HN 0.230 nan 8.270 nan 0.000 0.432 63 A N 0.031 122.928 122.820 0.128 0.000 1.877 63 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 63 A C 1.928 179.576 177.584 0.107 0.000 1.186 63 A CA 1.231 53.318 52.037 0.084 0.000 0.620 63 A CB -0.674 18.337 19.000 0.018 0.000 0.822 63 A HN 0.270 nan 8.150 nan 0.000 0.443 64 F N 0.069 120.060 119.950 0.068 0.000 2.234 64 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 64 F C 2.270 178.120 175.800 0.085 0.000 1.087 64 F CA 1.675 59.727 58.000 0.087 0.000 1.340 64 F CB -0.036 38.989 39.000 0.042 0.000 1.031 64 F HN 0.274 nan 8.300 nan 0.000 0.500 65 D N -0.688 119.853 120.400 0.235 0.000 2.137 65 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 65 D C 2.436 178.802 176.300 0.110 0.000 0.970 65 D CA 1.452 55.537 54.000 0.143 0.000 0.837 65 D CB -0.036 40.826 40.800 0.102 0.000 0.981 65 D HN 0.291 nan 8.370 nan 0.000 0.475 66 S N 0.010 115.781 115.700 0.118 0.000 2.343 66 S HA -0.197 4.273 4.470 -0.000 0.000 0.219 66 S C 2.063 176.739 174.600 0.126 0.000 1.033 66 S CA 0.864 59.129 58.200 0.109 0.000 1.014 66 S CB -0.851 62.416 63.200 0.111 0.000 0.915 66 S HN 0.253 nan 8.310 nan 0.000 0.435 67 F N 1.950 121.892 119.950 -0.014 0.000 2.234 67 F HA 0.317 4.844 4.527 -0.000 0.000 0.296 67 F C 0.776 176.558 175.800 -0.030 0.000 1.089 67 F CA 0.835 58.811 58.000 -0.039 0.000 1.343 67 F CB -0.266 38.676 39.000 -0.096 0.000 1.040 67 F HN 0.177 nan 8.300 nan 0.000 0.498 68 K N 1.089 121.501 120.400 0.020 0.000 4.387 68 K HA -0.153 4.167 4.320 -0.000 0.000 0.290 68 K C -2.580 173.961 176.600 -0.098 0.000 0.936 68 K CA 0.197 56.465 56.287 -0.032 0.000 0.890 68 K CB -1.794 30.663 32.500 -0.072 0.000 1.617 68 K HN 0.222 nan 8.250 nan 0.000 0.437 69 P HA -0.028 nan 4.420 nan 0.000 0.275 69 P C 0.854 178.169 177.300 0.024 0.000 1.228 69 P CA 0.052 63.202 63.100 0.084 0.000 0.786 69 P CB 1.057 32.809 31.700 0.086 0.000 0.927 70 T N -1.410 113.152 114.554 0.013 0.000 3.051 70 T HA 0.075 4.425 4.350 -0.000 0.000 0.255 70 T C 0.228 174.777 174.700 -0.252 0.000 1.085 70 T CA 0.720 62.789 62.100 -0.052 0.000 1.109 70 T CB -0.477 68.422 68.868 0.052 0.000 0.921 70 T HN 0.502 nan 8.240 nan 0.000 0.488 71 H N -0.800 118.233 119.070 -0.061 0.000 2.974 71 H HA 0.705 5.261 4.556 -0.000 0.000 0.366 71 H C -1.533 173.764 175.328 -0.052 0.000 1.155 71 H CA -0.689 55.307 56.048 -0.086 0.000 1.186 71 H CB 2.301 31.938 29.762 -0.208 0.000 1.799 71 H HN 0.025 nan 8.280 nan 0.000 0.541 72 V N 3.200 123.162 119.914 0.080 0.000 2.540 72 V HA 0.361 4.481 4.120 -0.000 0.000 0.302 72 V C -0.681 175.451 176.094 0.064 0.000 1.035 72 V CA -0.793 61.553 62.300 0.077 0.000 0.873 72 V CB 2.064 33.978 31.823 0.150 0.000 0.992 72 V HN 0.529 nan 8.190 nan 0.000 0.428 73 V N 3.970 123.927 119.914 0.072 0.000 2.313 73 V HA 0.294 4.414 4.120 -0.000 0.000 0.278 73 V C -0.289 175.843 176.094 0.064 0.000 1.017 73 V CA -0.681 61.648 62.300 0.048 0.000 0.823 73 V CB 0.954 32.889 31.823 0.186 0.000 1.010 73 V HN 0.892 nan 8.190 nan 0.000 0.443 74 H N 3.306 122.306 119.070 -0.118 0.000 3.067 74 H HA 0.310 4.866 4.556 -0.000 0.000 0.265 74 H C 0.820 176.112 175.328 -0.060 0.000 1.234 74 H CA 0.330 56.339 56.048 -0.064 0.000 1.452 74 H CB 1.068 30.800 29.762 -0.050 0.000 1.527 74 H HN 0.603 nan 8.280 nan 0.000 0.486 75 S N 2.967 118.579 115.700 -0.147 0.000 2.701 75 S HA 0.394 4.864 4.470 -0.000 0.000 0.242 75 S C 0.180 174.743 174.600 -0.061 0.000 1.025 75 S CA 0.037 58.256 58.200 0.032 0.000 1.016 75 S CB -0.039 63.324 63.200 0.272 0.000 0.977 75 S HN 0.758 nan 8.310 nan 0.000 0.546 76 A N 1.730 124.403 122.820 -0.244 0.000 2.404 76 A HA 0.767 5.087 4.320 -0.000 0.000 0.273 76 A C 0.181 177.706 177.584 -0.098 0.000 1.144 76 A CA 0.058 52.014 52.037 -0.134 0.000 0.806 76 A CB 0.052 19.010 19.000 -0.070 0.000 1.080 76 A HN 0.681 nan 8.150 nan 0.000 0.509 77 A N 2.021 124.871 122.820 0.050 0.000 2.486 77 A HA 0.806 5.126 4.320 -0.000 0.000 0.300 77 A C -0.143 177.536 177.584 0.158 0.000 1.048 77 A CA 0.065 52.200 52.037 0.163 0.000 0.696 77 A CB 1.213 20.391 19.000 0.295 0.000 1.278 77 A HN 2.142 nan 8.150 nan 0.000 0.405 78 A N 0.671 123.555 122.820 0.106 0.000 2.312 78 A HA 0.808 5.128 4.320 -0.000 0.000 0.328 78 A C -0.268 177.259 177.584 -0.096 0.000 1.158 78 A CA 0.169 52.168 52.037 -0.064 0.000 0.821 78 A CB 0.258 19.231 19.000 -0.044 0.000 1.170 78 A HN 2.078 nan 8.150 nan 0.000 0.490 79 Y N 0.161 120.273 120.300 -0.313 0.000 2.749 79 Y HA 0.109 4.659 4.550 -0.000 0.000 0.314 79 Y C 1.327 177.056 175.900 -0.286 0.000 0.910 79 Y CA 0.210 57.981 58.100 -0.547 0.000 1.004 79 Y CB -0.410 37.264 38.460 -1.310 0.000 1.436 79 Y HN 0.582 nan 8.280 nan 0.000 0.576 80 K N 1.075 121.158 120.400 -0.529 0.000 2.148 80 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 80 K C -0.226 176.309 176.600 -0.110 0.000 1.050 80 K CA 1.773 57.868 56.287 -0.320 0.000 0.942 80 K CB 0.015 32.269 32.500 -0.410 0.000 0.724 80 K HN 0.207 nan 8.250 nan 0.000 0.446 81 D N 1.220 121.567 120.400 -0.088 0.000 2.454 81 D HA 0.221 4.861 4.640 -0.000 0.000 0.225 81 D C -2.089 174.235 176.300 0.041 0.000 1.081 81 D CA -2.861 51.126 54.000 -0.021 0.000 0.864 81 D CB 1.866 42.645 40.800 -0.035 0.000 1.040 81 D HN -0.099 nan 8.370 nan 0.000 0.517 82 P HA -0.019 nan 4.420 nan 0.000 0.222 82 P C 0.364 177.829 177.300 0.275 0.000 1.147 82 P CA 0.658 63.860 63.100 0.171 0.000 0.790 82 P CB 0.412 32.204 31.700 0.153 0.000 0.780 83 D N -1.333 119.143 120.400 0.127 0.000 2.355 83 D HA -0.051 4.589 4.640 -0.000 0.000 0.218 83 D C 0.341 176.489 176.300 -0.253 0.000 1.004 83 D CA 0.733 54.694 54.000 -0.064 0.000 0.880 83 D CB -0.281 40.448 40.800 -0.119 0.000 0.911 83 D HN 0.153 nan 8.370 nan 0.000 0.528 84 D N 0.339 120.719 120.400 -0.033 0.000 2.563 84 D HA -0.017 4.623 4.640 -0.000 0.000 0.222 84 D C 0.704 177.090 176.300 0.144 0.000 1.145 84 D CA -0.545 53.437 54.000 -0.030 0.000 1.001 84 D CB -0.081 40.708 40.800 -0.017 0.000 1.049 84 D HN 0.010 nan 8.370 nan 0.000 0.515 85 W N 2.117 123.429 121.300 0.020 0.000 2.402 85 W HA 0.004 4.664 4.660 -0.000 0.000 0.286 85 W C 2.055 178.591 176.519 0.028 0.000 1.221 85 W CA 0.496 57.860 57.345 0.031 0.000 1.257 85 W CB -1.363 28.117 29.460 0.035 0.000 1.120 85 W HN 0.429 nan 8.180 nan 0.000 0.551 86 A N 0.469 123.417 122.820 0.213 0.000 1.902 86 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 86 A C 1.985 179.624 177.584 0.092 0.000 1.181 86 A CA 2.167 54.279 52.037 0.125 0.000 0.623 86 A CB -0.700 18.338 19.000 0.064 0.000 0.818 86 A HN 0.209 nan 8.150 nan 0.000 0.443 87 E N 0.709 120.953 120.200 0.074 0.000 2.031 87 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 87 E C 1.453 178.097 176.600 0.073 0.000 0.994 87 E CA 1.737 58.167 56.400 0.051 0.000 0.800 87 E CB -0.332 29.379 29.700 0.017 0.000 0.752 87 E HN 0.537 nan 8.360 nan 0.000 0.447 88 D N 0.312 120.778 120.400 0.109 0.000 2.106 88 D HA -0.216 4.424 4.640 -0.000 0.000 0.191 88 D C 1.845 178.222 176.300 0.129 0.000 0.997 88 D CA 1.945 56.027 54.000 0.137 0.000 0.834 88 D CB -0.776 40.133 40.800 0.181 0.000 0.956 88 D HN 0.339 nan 8.370 nan 0.000 0.448 89 A N 1.006 123.902 122.820 0.127 0.000 1.908 89 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 89 A C 2.326 179.957 177.584 0.078 0.000 1.181 89 A CA 2.682 54.781 52.037 0.103 0.000 0.627 89 A CB -0.813 18.250 19.000 0.105 0.000 0.818 89 A HN 0.269 nan 8.150 nan 0.000 0.445 90 A N -1.343 121.518 122.820 0.069 0.000 1.873 90 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 90 A C 2.346 179.960 177.584 0.049 0.000 1.186 90 A CA 2.265 54.328 52.037 0.044 0.000 0.616 90 A CB -1.191 17.830 19.000 0.035 0.000 0.823 90 A HN 0.428 nan 8.150 nan 0.000 0.442 91 T N 0.667 115.259 114.554 0.063 0.000 2.698 91 T HA -0.097 4.253 4.350 -0.000 0.000 0.260 91 T C 1.814 176.585 174.700 0.117 0.000 1.044 91 T CA 1.515 63.661 62.100 0.077 0.000 1.149 91 T CB -0.367 68.538 68.868 0.062 0.000 0.864 91 T HN 0.486 nan 8.240 nan 0.000 0.419 92 N N 0.705 119.484 118.700 0.132 0.000 2.250 92 N HA 0.013 4.752 4.740 -0.000 0.000 0.181 92 N C 1.883 177.484 175.510 0.151 0.000 1.017 92 N CA 0.629 53.778 53.050 0.165 0.000 0.866 92 N CB -0.386 38.210 38.487 0.181 0.000 0.985 92 N HN 0.238 nan 8.380 nan 0.000 0.429 93 V N 1.064 121.046 119.914 0.113 0.000 2.391 93 V HA -0.015 4.105 4.120 -0.000 0.000 0.237 93 V C 2.300 178.393 176.094 -0.000 0.000 1.046 93 V CA 0.927 63.286 62.300 0.099 0.000 1.053 93 V CB -0.525 31.364 31.823 0.110 0.000 0.704 93 V HN 0.095 nan 8.190 nan 0.000 0.475 94 Q N 0.747 120.533 119.800 -0.023 0.000 2.084 94 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 94 Q C 2.349 178.312 176.000 -0.062 0.000 0.978 94 Q CA 1.991 57.746 55.803 -0.079 0.000 0.844 94 Q CB -0.885 27.824 28.738 -0.049 0.000 0.898 94 Q HN 0.685 nan 8.270 nan 0.000 0.426 95 G N 0.319 109.123 108.800 0.007 0.000 2.440 95 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 95 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 95 G C 1.678 176.566 174.900 -0.021 0.000 1.154 95 G CA 1.120 46.243 45.100 0.039 0.000 0.767 95 G HN 0.323 nan 8.290 nan 0.000 0.552 96 S N 0.524 116.220 115.700 -0.005 0.000 2.368 96 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 96 S C 2.266 176.755 174.600 -0.185 0.000 1.030 96 S CA 0.966 59.072 58.200 -0.158 0.000 0.999 96 S CB -0.236 62.987 63.200 0.039 0.000 0.844 96 S HN 0.383 nan 8.310 nan 0.000 0.459 97 I N 2.082 122.547 120.570 -0.175 0.000 2.226 97 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 97 I C 2.107 178.101 176.117 -0.205 0.000 1.100 97 I CA 0.922 62.077 61.300 -0.242 0.000 1.374 97 I CB -0.435 37.322 38.000 -0.405 0.000 1.057 97 I HN 0.246 nan 8.210 nan 0.000 0.413 98 N N 0.521 119.114 118.700 -0.179 0.000 2.106 98 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 98 N C 1.938 177.323 175.510 -0.208 0.000 1.029 98 N CA 1.171 54.123 53.050 -0.163 0.000 0.848 98 N CB -0.604 37.822 38.487 -0.102 0.000 1.007 98 N HN 0.141 nan 8.380 nan 0.000 0.423 99 V N 1.673 121.462 119.914 -0.208 0.000 2.332 99 V HA -0.211 3.908 4.120 -0.000 0.000 0.248 99 V C 2.393 178.331 176.094 -0.261 0.000 1.055 99 V CA 1.840 64.009 62.300 -0.219 0.000 1.038 99 V CB -0.969 30.681 31.823 -0.288 0.000 0.651 99 V HN 0.308 nan 8.190 nan 0.000 0.450 100 A N -0.481 122.204 122.820 -0.225 0.000 1.873 100 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 100 A C 2.299 179.774 177.584 -0.181 0.000 1.186 100 A CA 1.474 53.412 52.037 -0.166 0.000 0.616 100 A CB -0.379 18.558 19.000 -0.105 0.000 0.823 100 A HN 0.393 nan 8.150 nan 0.000 0.442 101 K N 0.020 120.302 120.400 -0.198 0.000 2.057 101 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 101 K C 2.254 178.693 176.600 -0.268 0.000 1.050 101 K CA 1.341 57.514 56.287 -0.189 0.000 0.935 101 K CB -0.801 31.599 32.500 -0.167 0.000 0.715 101 K HN 0.447 nan 8.250 nan 0.000 0.439 102 A N 1.511 124.076 122.820 -0.425 0.000 1.855 102 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 102 A C 2.448 179.555 177.584 -0.796 0.000 1.191 102 A CA 1.994 53.603 52.037 -0.713 0.000 0.613 102 A CB -0.755 17.577 19.000 -1.112 0.000 0.829 102 A HN 0.269 nan 8.150 nan 0.000 0.442 103 A N -0.683 121.709 122.820 -0.714 0.000 1.927 103 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 103 A C 2.497 180.015 177.584 -0.111 0.000 1.185 103 A CA 2.513 54.424 52.037 -0.211 0.000 0.639 103 A CB -1.032 17.937 19.000 -0.052 0.000 0.820 103 A HN 0.549 nan 8.150 nan 0.000 0.451 104 S N -1.087 114.528 115.700 -0.142 0.000 2.368 104 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 104 S C 2.122 176.678 174.600 -0.074 0.000 1.029 104 S CA 1.701 59.849 58.200 -0.087 0.000 0.988 104 S CB -0.280 62.868 63.200 -0.086 0.000 0.838 104 S HN 0.619 nan 8.310 nan 0.000 0.462 105 K N 0.572 120.910 120.400 -0.103 0.000 2.026 105 K HA 0.015 4.335 4.320 -0.000 0.000 0.208 105 K C 1.966 178.545 176.600 -0.034 0.000 1.048 105 K CA 1.210 57.453 56.287 -0.073 0.000 0.929 105 K CB -0.429 32.014 32.500 -0.095 0.000 0.713 105 K HN 0.369 nan 8.250 nan 0.000 0.439 106 A N 0.451 123.260 122.820 -0.018 0.000 2.216 106 A HA 0.087 4.407 4.320 -0.000 0.000 0.214 106 A C 1.091 178.707 177.584 0.053 0.000 1.160 106 A CA 1.006 53.087 52.037 0.073 0.000 0.725 106 A CB -0.684 18.468 19.000 0.252 0.000 0.784 106 A HN 0.568 nan 8.150 nan 0.000 0.472 107 G N -0.162 108.646 108.800 0.013 0.000 2.314 107 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.292 107 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.292 107 G C 0.331 175.227 174.900 -0.008 0.000 1.059 107 G CA 0.544 45.642 45.100 -0.004 0.000 0.982 107 G HN 1.844 nan 8.290 nan 0.000 0.505 108 V N -2.360 117.558 119.914 0.007 0.000 2.924 108 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 108 V C 1.502 177.532 176.094 -0.106 0.000 1.073 108 V CA 0.777 63.058 62.300 -0.031 0.000 1.098 108 V CB 1.117 32.961 31.823 0.035 0.000 1.000 108 V HN 0.371 nan 8.190 nan 0.000 0.484 109 K N 2.130 122.389 120.400 -0.235 0.000 2.076 109 K HA 0.204 4.524 4.320 -0.000 0.000 0.204 109 K C 0.348 176.820 176.600 -0.213 0.000 1.051 109 K CA 0.836 56.968 56.287 -0.258 0.000 0.949 109 K CB 0.047 32.308 32.500 -0.399 0.000 0.726 109 K HN 0.614 nan 8.250 nan 0.000 0.443 110 R N 0.418 120.753 120.500 -0.275 0.000 2.651 110 R HA 0.384 4.724 4.340 -0.000 0.000 0.278 110 R C -1.394 174.890 176.300 -0.026 0.000 1.010 110 R CA -0.570 55.478 56.100 -0.086 0.000 0.896 110 R CB 1.748 32.065 30.300 0.029 0.000 1.211 110 R HN 0.029 nan 8.270 nan 0.000 0.456 111 L N 2.954 124.184 121.223 0.012 0.000 2.341 111 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 111 L C -1.292 175.586 176.870 0.013 0.000 1.005 111 L CA -1.131 53.721 54.840 0.021 0.000 0.818 111 L CB 1.684 43.751 42.059 0.014 0.000 1.259 111 L HN 0.422 nan 8.230 nan 0.000 0.418 112 L N 4.888 126.096 121.223 -0.025 0.000 2.319 112 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 112 L C -0.910 175.781 176.870 -0.297 0.000 1.005 112 L CA -0.014 54.754 54.840 -0.119 0.000 0.828 112 L CB 1.296 43.296 42.059 -0.099 0.000 1.227 112 L HN 0.664 nan 8.230 nan 0.000 0.415 113 N N 3.447 121.991 118.700 -0.259 0.000 2.370 113 N HA 0.637 5.377 4.740 -0.000 0.000 0.303 113 N C -1.627 173.693 175.510 -0.315 0.000 1.103 113 N CA -0.328 52.569 53.050 -0.256 0.000 0.848 113 N CB 1.056 39.535 38.487 -0.014 0.000 1.235 113 N HN 0.288 nan 8.380 nan 0.000 0.496 114 F N 1.098 121.098 119.950 0.084 0.000 2.444 114 F HA 0.417 4.944 4.527 -0.000 0.000 0.342 114 F C 0.354 176.155 175.800 0.000 0.000 1.121 114 F CA -0.740 57.290 58.000 0.051 0.000 0.997 114 F CB 1.534 40.567 39.000 0.056 0.000 1.130 114 F HN 0.373 nan 8.300 nan 0.000 0.454 115 Q N 1.219 121.118 119.800 0.165 0.000 2.306 115 Q HA 0.407 4.747 4.340 -0.000 0.000 0.265 115 Q C -0.457 175.508 176.000 -0.057 0.000 1.022 115 Q CA -0.508 55.301 55.803 0.010 0.000 0.853 115 Q CB 1.950 30.665 28.738 -0.039 0.000 1.327 115 Q HN 0.661 nan 8.270 nan 0.000 0.449 116 T N 1.969 116.417 114.554 -0.177 0.000 2.856 116 T HA 0.506 4.856 4.350 -0.000 0.000 0.292 116 T C 0.810 175.376 174.700 -0.224 0.000 0.980 116 T CA 0.248 62.206 62.100 -0.237 0.000 1.091 116 T CB 0.588 69.180 68.868 -0.460 0.000 0.936 116 T HN 0.693 nan 8.240 nan 0.000 0.503 117 A N 4.937 127.687 122.820 -0.117 0.000 2.186 117 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 117 A C 2.150 179.714 177.584 -0.032 0.000 1.159 117 A CA 1.006 53.047 52.037 0.006 0.000 0.680 117 A CB -0.679 18.385 19.000 0.106 0.000 0.787 117 A HN 0.901 nan 8.150 nan 0.000 0.467 118 L N -0.209 120.914 121.223 -0.168 0.000 2.275 118 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 118 L C 2.822 179.544 176.870 -0.246 0.000 1.119 118 L CA 1.120 55.831 54.840 -0.216 0.000 0.790 118 L CB -1.007 40.859 42.059 -0.323 0.000 0.919 118 L HN 0.800 nan 8.230 nan 0.000 0.443 119 C N -1.363 117.750 119.300 -0.313 0.000 2.403 119 C HA -0.222 4.238 4.460 -0.000 0.000 0.282 119 C C 2.365 177.188 174.990 -0.278 0.000 1.297 119 C CA 0.201 59.014 59.018 -0.342 0.000 1.785 119 C CB -1.528 25.943 27.740 -0.448 0.000 1.963 119 C HN 0.472 nan 8.230 nan 0.000 0.507 120 Y N 2.395 122.656 120.300 -0.065 0.000 2.546 120 Y HA 0.353 4.903 4.550 -0.000 0.000 0.287 120 Y C 2.246 178.161 175.900 0.025 0.000 1.158 120 Y CA 0.558 58.644 58.100 -0.022 0.000 1.307 120 Y CB -1.000 37.448 38.460 -0.020 0.000 1.036 120 Y HN 0.626 nan 8.280 nan 0.000 0.532 121 G N 1.014 109.911 108.800 0.162 0.000 2.651 121 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.315 121 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.315 121 G C 0.185 175.288 174.900 0.337 0.000 1.258 121 G CA 0.217 45.489 45.100 0.288 0.000 1.002 121 G HN 0.363 nan 8.290 nan 0.000 0.551 122 R N 2.211 122.889 120.500 0.297 0.000 2.235 122 R HA 0.432 4.772 4.340 -0.000 0.000 0.338 122 R C -2.034 174.319 176.300 0.087 0.000 1.087 122 R CA -1.094 55.096 56.100 0.151 0.000 0.948 122 R CB 1.105 31.430 30.300 0.041 0.000 1.099 122 R HN 0.410 nan 8.270 nan 0.000 0.483 123 P HA 0.142 nan 4.420 nan 0.000 0.277 123 P C -0.260 177.035 177.300 -0.008 0.000 1.240 123 P CA -0.322 62.786 63.100 0.014 0.000 0.798 123 P CB 1.568 33.236 31.700 -0.052 0.000 0.979 124 A N 1.569 124.378 122.820 -0.018 0.000 2.044 124 A HA 0.151 4.471 4.320 -0.000 0.000 0.213 124 A C 0.711 178.276 177.584 -0.033 0.000 1.169 124 A CA 0.975 53.000 52.037 -0.020 0.000 0.724 124 A CB -0.402 18.589 19.000 -0.014 0.000 0.840 124 A HN 0.576 nan 8.150 nan 0.000 0.463 125 T N 0.590 115.112 114.554 -0.052 0.000 2.847 125 T HA 0.548 4.898 4.350 -0.000 0.000 0.291 125 T C -0.990 173.657 174.700 -0.089 0.000 0.998 125 T CA -0.310 61.754 62.100 -0.062 0.000 0.967 125 T CB 1.525 70.357 68.868 -0.060 0.000 0.954 125 T HN -0.022 nan 8.240 nan 0.000 0.441 126 V N 4.719 124.589 119.914 -0.074 0.000 2.495 126 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 126 V C -2.130 173.923 176.094 -0.069 0.000 1.031 126 V CA -2.118 60.133 62.300 -0.083 0.000 0.871 126 V CB 1.314 33.096 31.823 -0.068 0.000 0.988 126 V HN 0.697 nan 8.190 nan 0.000 0.432 127 P HA 0.208 nan 4.420 nan 0.000 0.263 127 P C -0.172 177.056 177.300 -0.120 0.000 1.195 127 P CA -0.012 63.036 63.100 -0.087 0.000 0.762 127 P CB 0.173 31.837 31.700 -0.060 0.000 0.799 128 I N 5.826 126.280 120.570 -0.193 0.000 2.664 128 I HA 0.008 4.178 4.170 -0.000 0.000 0.284 128 I C -1.898 174.059 176.117 -0.267 0.000 1.154 128 I CA -1.541 59.560 61.300 -0.331 0.000 1.402 128 I CB -0.110 37.486 38.000 -0.673 0.000 1.395 128 I HN 0.179 nan 8.210 nan 0.000 0.545 129 P HA 0.057 nan 4.420 nan 0.000 0.275 129 P C 0.751 178.011 177.300 -0.066 0.000 1.228 129 P CA -0.388 62.659 63.100 -0.089 0.000 0.786 129 P CB 0.867 32.535 31.700 -0.053 0.000 0.927 130 I N 2.537 123.116 120.570 0.016 0.000 2.423 130 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 130 I C 1.036 177.199 176.117 0.078 0.000 1.151 130 I CA 1.827 63.173 61.300 0.077 0.000 1.421 130 I CB -0.702 37.333 38.000 0.058 0.000 1.079 130 I HN 0.321 nan 8.210 nan 0.000 0.431 131 D N -1.352 119.070 120.400 0.036 0.000 2.339 131 D HA 0.064 4.704 4.640 -0.000 0.000 0.217 131 D C 1.016 177.343 176.300 0.045 0.000 1.050 131 D CA -0.012 54.005 54.000 0.029 0.000 0.856 131 D CB -0.652 40.151 40.800 0.006 0.000 0.922 131 D HN 0.109 nan 8.370 nan 0.000 0.518 132 S N 2.029 117.764 115.700 0.059 0.000 2.558 132 S HA 0.164 4.633 4.470 -0.000 0.000 0.287 132 S C -2.061 172.628 174.600 0.149 0.000 1.321 132 S CA -0.727 57.514 58.200 0.069 0.000 1.048 132 S CB 0.423 63.609 63.200 -0.024 0.000 0.844 132 S HN 0.255 nan 8.310 nan 0.000 0.512 133 P HA 0.163 nan 4.420 nan 0.000 0.274 133 P C -0.452 176.923 177.300 0.125 0.000 1.231 133 P CA -0.464 62.687 63.100 0.086 0.000 0.790 133 P CB 0.125 31.854 31.700 0.049 0.000 0.951 134 T N -1.790 112.783 114.554 0.033 0.000 2.897 134 T HA 0.562 4.912 4.350 -0.000 0.000 0.294 134 T C 0.399 175.104 174.700 0.007 0.000 1.004 134 T CA -0.544 61.540 62.100 -0.028 0.000 1.106 134 T CB 0.542 69.339 68.868 -0.118 0.000 0.949 134 T HN 0.501 nan 8.240 nan 0.000 0.520 135 A N 3.394 126.229 122.820 0.024 0.000 3.214 135 A HA 0.458 4.778 4.320 -0.000 0.000 0.203 135 A C -2.657 174.990 177.584 0.106 0.000 0.960 135 A CA -1.039 51.038 52.037 0.065 0.000 1.113 135 A CB 0.213 19.271 19.000 0.096 0.000 1.280 135 A HN 0.716 nan 8.150 nan 0.000 0.573 136 P HA 0.384 nan 4.420 nan 0.000 0.270 136 P C -0.188 177.129 177.300 0.027 0.000 1.223 136 P CA 0.167 63.219 63.100 -0.079 0.000 0.785 136 P CB 0.250 31.856 31.700 -0.156 0.000 0.923 137 F N -2.434 117.487 119.950 -0.048 0.000 2.993 137 F HA 0.293 4.820 4.527 -0.000 0.000 0.338 137 F C 0.048 175.817 175.800 -0.051 0.000 1.199 137 F CA -0.597 57.372 58.000 -0.052 0.000 1.069 137 F CB -0.569 38.414 39.000 -0.029 0.000 1.294 137 F HN 0.215 nan 8.300 nan 0.000 0.513 138 T N -3.170 111.183 114.554 -0.336 0.000 2.932 138 T HA 0.389 4.738 4.350 -0.000 0.000 0.289 138 T C 0.886 175.503 174.700 -0.139 0.000 1.039 138 T CA 0.111 62.104 62.100 -0.178 0.000 1.024 138 T CB 1.765 70.522 68.868 -0.185 0.000 1.090 138 T HN 0.028 nan 8.240 nan 0.000 0.496 139 S N 0.001 115.648 115.700 -0.088 0.000 2.359 139 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 139 S C 1.594 176.238 174.600 0.074 0.000 1.039 139 S CA 1.535 59.692 58.200 -0.072 0.000 1.042 139 S CB -0.917 62.341 63.200 0.097 0.000 0.915 139 S HN 0.710 nan 8.310 nan 0.000 0.439 140 Y N 2.105 122.394 120.300 -0.019 0.000 2.097 140 Y HA -0.021 4.529 4.550 -0.000 0.000 0.282 140 Y C 2.490 178.353 175.900 -0.062 0.000 1.152 140 Y CA 1.382 59.480 58.100 -0.003 0.000 1.136 140 Y CB -1.291 37.183 38.460 0.023 0.000 0.975 140 Y HN 0.272 nan 8.280 nan 0.000 0.498 141 G N 0.270 108.966 108.800 -0.172 0.000 2.459 141 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 141 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 141 G C 1.873 176.659 174.900 -0.190 0.000 1.183 141 G CA 1.416 46.343 45.100 -0.288 0.000 0.776 141 G HN 0.471 nan 8.290 nan 0.000 0.552 142 I N 1.743 122.230 120.570 -0.139 0.000 2.127 142 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 142 I C 3.247 179.330 176.117 -0.056 0.000 1.075 142 I CA 1.806 63.044 61.300 -0.103 0.000 1.334 142 I CB -0.367 37.559 38.000 -0.123 0.000 1.040 142 I HN 0.355 nan 8.210 nan 0.000 0.405 143 S N 0.592 116.285 115.700 -0.012 0.000 2.368 143 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 143 S C 2.044 176.672 174.600 0.047 0.000 1.029 143 S CA 0.680 58.908 58.200 0.047 0.000 0.988 143 S CB -0.323 62.938 63.200 0.102 0.000 0.838 143 S HN 0.264 nan 8.310 nan 0.000 0.462 144 K N 1.217 121.619 120.400 0.004 0.000 2.103 144 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 144 K C 2.341 178.906 176.600 -0.058 0.000 1.048 144 K CA 1.665 57.930 56.287 -0.037 0.000 0.930 144 K CB -1.266 31.116 32.500 -0.197 0.000 0.716 144 K HN 0.509 nan 8.250 nan 0.000 0.444 145 T N 1.217 115.712 114.554 -0.098 0.000 2.746 145 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 145 T C 1.940 176.597 174.700 -0.071 0.000 1.039 145 T CA 1.507 63.541 62.100 -0.110 0.000 1.142 145 T CB -0.135 68.654 68.868 -0.131 0.000 0.866 145 T HN 0.334 nan 8.240 nan 0.000 0.444 146 A N 1.291 124.097 122.820 -0.023 0.000 1.897 146 A HA 0.257 4.577 4.320 -0.000 0.000 0.215 146 A C 2.630 180.296 177.584 0.138 0.000 1.181 146 A CA 1.596 53.639 52.037 0.010 0.000 0.620 146 A CB -1.361 17.692 19.000 0.088 0.000 0.821 146 A HN 0.482 nan 8.150 nan 0.000 0.443 147 G N -0.134 108.765 108.800 0.164 0.000 2.529 147 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.219 147 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.219 147 G C 1.498 176.484 174.900 0.143 0.000 1.177 147 G CA 1.291 46.506 45.100 0.192 0.000 0.773 147 G HN 0.661 nan 8.290 nan 0.000 0.573 148 E N 0.508 120.744 120.200 0.060 0.000 2.077 148 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 148 E C 2.780 179.372 176.600 -0.014 0.000 0.989 148 E CA 1.000 57.411 56.400 0.018 0.000 0.800 148 E CB -0.265 29.417 29.700 -0.031 0.000 0.746 148 E HN 0.364 nan 8.360 nan 0.000 0.452 149 A N 0.162 122.940 122.820 -0.070 0.000 1.969 149 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 149 A C 1.815 179.282 177.584 -0.195 0.000 1.169 149 A CA 0.981 52.920 52.037 -0.163 0.000 0.635 149 A CB -0.677 18.172 19.000 -0.251 0.000 0.810 149 A HN 0.302 nan 8.150 nan 0.000 0.445 150 F N -0.073 119.855 119.950 -0.035 0.000 2.084 150 F HA -0.084 4.443 4.527 -0.000 0.000 0.296 150 F C 2.140 177.913 175.800 -0.046 0.000 1.111 150 F CA 1.327 59.304 58.000 -0.039 0.000 1.224 150 F CB -0.774 38.203 39.000 -0.040 0.000 0.991 150 F HN 0.079 nan 8.300 nan 0.000 0.471 151 L N -0.767 120.541 121.223 0.141 0.000 2.021 151 L HA -0.305 4.034 4.340 -0.000 0.000 0.215 151 L C 2.288 179.173 176.870 0.026 0.000 1.074 151 L CA 1.116 55.985 54.840 0.049 0.000 0.760 151 L CB -0.630 41.445 42.059 0.028 0.000 0.889 151 L HN 0.133 nan 8.230 nan 0.000 0.433 152 M N -1.209 118.396 119.600 0.008 0.000 2.706 152 M HA -0.124 4.356 4.480 -0.000 0.000 0.251 152 M C 1.638 177.931 176.300 -0.012 0.000 1.070 152 M CA 1.360 56.653 55.300 -0.012 0.000 1.073 152 M CB -0.858 31.719 32.600 -0.039 0.000 1.449 152 M HN 0.368 nan 8.290 nan 0.000 0.531 153 M N -1.992 117.612 119.600 0.007 0.000 2.371 153 M HA 0.086 4.566 4.480 -0.000 0.000 0.246 153 M C 0.834 177.143 176.300 0.016 0.000 1.103 153 M CA -0.092 55.214 55.300 0.011 0.000 1.010 153 M CB 0.361 32.982 32.600 0.035 0.000 1.457 153 M HN 0.007 nan 8.290 nan 0.000 0.486 154 S N 1.584 117.291 115.700 0.013 0.000 2.584 154 S HA -0.022 4.448 4.470 -0.000 0.000 0.270 154 S C 0.920 175.516 174.600 -0.006 0.000 1.346 154 S CA -0.176 58.022 58.200 -0.002 0.000 1.018 154 S CB 0.614 63.806 63.200 -0.012 0.000 0.899 154 S HN 0.497 nan 8.310 nan 0.000 0.542 155 D N 1.801 122.193 120.400 -0.014 0.000 2.271 155 D HA -0.016 4.624 4.640 -0.000 0.000 0.206 155 D C 0.601 176.893 176.300 -0.014 0.000 0.967 155 D CA 0.195 54.187 54.000 -0.013 0.000 0.867 155 D CB -0.738 40.052 40.800 -0.016 0.000 0.960 155 D HN 0.276 nan 8.370 nan 0.000 0.509 156 V N 2.823 122.725 119.914 -0.019 0.000 2.617 156 V HA 0.049 4.169 4.120 -0.000 0.000 0.304 156 V C -1.996 174.095 176.094 -0.005 0.000 1.040 156 V CA -0.748 61.540 62.300 -0.019 0.000 1.149 156 V CB 0.386 32.194 31.823 -0.024 0.000 0.914 156 V HN 0.088 nan 8.190 nan 0.000 0.487 157 P HA 0.173 nan 4.420 nan 0.000 0.267 157 P C -0.851 176.471 177.300 0.036 0.000 1.209 157 P CA 0.220 63.332 63.100 0.021 0.000 0.763 157 P CB 0.441 32.153 31.700 0.019 0.000 0.816 158 V N 4.940 124.888 119.914 0.058 0.000 2.588 158 V HA 0.335 4.455 4.120 -0.000 0.000 0.304 158 V C -0.028 176.140 176.094 0.123 0.000 1.042 158 V CA -0.725 61.614 62.300 0.064 0.000 0.877 158 V CB 2.508 34.353 31.823 0.036 0.000 0.996 158 V HN 0.172 nan 8.190 nan 0.000 0.425 159 V N 3.265 123.259 119.914 0.134 0.000 2.417 159 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 159 V C 0.085 176.264 176.094 0.143 0.000 1.024 159 V CA -0.198 62.235 62.300 0.222 0.000 0.861 159 V CB 1.958 33.907 31.823 0.209 0.000 0.985 159 V HN 0.879 nan 8.190 nan 0.000 0.436 160 S N 6.441 122.248 115.700 0.178 0.000 2.566 160 S HA 0.620 5.090 4.470 -0.000 0.000 0.324 160 S C -0.741 173.959 174.600 0.167 0.000 1.081 160 S CA -0.610 57.658 58.200 0.112 0.000 1.105 160 S CB 0.278 63.509 63.200 0.051 0.000 0.981 160 S HN 0.570 nan 8.310 nan 0.000 0.464 161 L N 4.961 126.298 121.223 0.190 0.000 2.265 161 L HA 0.520 4.860 4.340 -0.000 0.000 0.288 161 L C 0.263 177.235 176.870 0.171 0.000 1.058 161 L CA -0.720 54.237 54.840 0.195 0.000 0.809 161 L CB 0.651 42.829 42.059 0.198 0.000 1.179 161 L HN 0.480 nan 8.230 nan 0.000 0.429 162 R N 3.814 124.387 120.500 0.121 0.000 2.234 162 R HA 0.552 4.891 4.340 -0.000 0.000 0.324 162 R C -0.805 175.547 176.300 0.088 0.000 1.054 162 R CA 0.003 56.153 56.100 0.082 0.000 0.912 162 R CB 0.625 30.987 30.300 0.103 0.000 1.030 162 R HN 0.488 nan 8.270 nan 0.000 0.455 163 L N 2.153 123.401 121.223 0.041 0.000 2.334 163 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 163 L C 0.407 177.266 176.870 -0.019 0.000 1.014 163 L CA -1.190 53.653 54.840 0.006 0.000 0.815 163 L CB 1.887 43.906 42.059 -0.066 0.000 1.268 163 L HN 0.663 nan 8.230 nan 0.000 0.428 164 A N 2.214 125.027 122.820 -0.011 0.000 2.406 164 A HA 0.158 4.477 4.320 -0.000 0.000 0.243 164 A C 0.116 177.641 177.584 -0.098 0.000 1.082 164 A CA -0.461 51.544 52.037 -0.054 0.000 0.786 164 A CB -0.041 18.957 19.000 -0.002 0.000 1.029 164 A HN 0.799 nan 8.150 nan 0.000 0.495 165 N N 0.688 119.301 118.700 -0.145 0.000 2.386 165 N HA 0.049 4.789 4.740 -0.000 0.000 0.273 165 N C -0.469 175.020 175.510 -0.036 0.000 1.331 165 N CA 0.329 53.320 53.050 -0.099 0.000 0.891 165 N CB 0.323 38.761 38.487 -0.082 0.000 1.139 165 N HN 0.357 nan 8.380 nan 0.000 0.487 166 V N 2.608 122.439 119.914 -0.138 0.000 2.488 166 V HA 0.127 4.247 4.120 -0.000 0.000 0.277 166 V C 1.083 177.082 176.094 -0.157 0.000 1.046 166 V CA -0.498 61.690 62.300 -0.187 0.000 0.986 166 V CB 0.903 32.455 31.823 -0.452 0.000 0.989 166 V HN 0.644 nan 8.190 nan 0.000 0.475 167 T N 1.937 116.422 114.554 -0.115 0.000 2.928 167 T HA 0.904 5.253 4.350 -0.000 0.000 0.284 167 T C 0.151 174.706 174.700 -0.242 0.000 1.008 167 T CA 0.088 62.088 62.100 -0.166 0.000 1.057 167 T CB 1.893 70.674 68.868 -0.145 0.000 1.018 167 T HN 1.404 nan 8.240 nan 0.000 0.493 168 G N 1.111 109.705 108.800 -0.343 0.000 2.343 168 G HA2 0.428 4.388 3.960 -0.000 0.000 0.289 168 G HA3 0.428 4.388 3.960 -0.000 0.000 0.289 168 G C -3.398 171.073 174.900 -0.716 0.000 1.295 168 G CA -1.117 43.731 45.100 -0.420 0.000 0.869 168 G HN 0.693 nan 8.290 nan 0.000 0.522 169 P HA 0.317 nan 4.420 nan 0.000 0.262 169 P C 0.360 177.091 177.300 -0.948 0.000 1.182 169 P CA 0.561 62.832 63.100 -1.382 0.000 0.761 169 P CB 0.296 31.777 31.700 -0.365 0.000 0.795 170 R N -1.181 118.573 120.500 -1.244 0.000 3.908 170 R HA -0.192 4.148 4.340 -0.000 0.000 0.381 170 R C -0.041 176.136 176.300 -0.204 0.000 1.135 170 R CA 0.111 55.980 56.100 -0.386 0.000 0.990 170 R CB -2.207 28.017 30.300 -0.128 0.000 1.557 170 R HN 0.324 nan 8.270 nan 0.000 0.535 171 L N 0.174 121.241 121.223 -0.261 0.000 2.361 171 L HA 0.421 4.761 4.340 -0.000 0.000 0.278 171 L C 0.869 177.781 176.870 0.070 0.000 1.113 171 L CA 1.088 55.867 54.840 -0.103 0.000 0.849 171 L CB 1.399 43.372 42.059 -0.142 0.000 1.155 171 L HN 0.204 nan 8.230 nan 0.000 0.452 172 A N 5.996 128.844 122.820 0.046 0.000 2.653 172 A HA 0.359 4.679 4.320 -0.000 0.000 0.248 172 A C 0.200 177.790 177.584 0.010 0.000 1.211 172 A CA 0.060 52.124 52.037 0.045 0.000 0.991 172 A CB -0.300 18.732 19.000 0.055 0.000 1.252 172 A HN 0.711 nan 8.150 nan 0.000 0.593 173 I N -4.221 116.356 120.570 0.011 0.000 2.982 173 I HA 0.910 5.080 4.170 -0.000 0.000 0.312 173 I C 0.571 176.679 176.117 -0.015 0.000 1.041 173 I CA -0.278 61.022 61.300 -0.000 0.000 1.053 173 I CB 1.583 39.592 38.000 0.015 0.000 1.248 173 I HN 0.679 nan 8.210 nan 0.000 0.471 174 G N 2.844 111.624 108.800 -0.033 0.000 2.698 174 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.225 174 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.225 174 G C -2.257 172.541 174.900 -0.169 0.000 1.345 174 G CA -0.225 44.841 45.100 -0.057 0.000 0.871 174 G HN 0.620 nan 8.290 nan 0.000 0.540 175 P HA -0.016 nan 4.420 nan 0.000 0.218 175 P C 2.106 179.038 177.300 -0.613 0.000 1.149 175 P CA 1.701 64.403 63.100 -0.664 0.000 0.817 175 P CB 0.040 31.476 31.700 -0.440 0.000 0.785 176 I N 1.489 121.934 120.570 -0.210 0.000 2.133 176 I HA -0.107 4.063 4.170 -0.000 0.000 0.238 176 I C -0.209 175.952 176.117 0.074 0.000 1.074 176 I CA 1.676 62.949 61.300 -0.046 0.000 1.342 176 I CB -2.320 35.660 38.000 -0.033 0.000 1.053 176 I HN 0.014 nan 8.210 nan 0.000 0.404 177 P HA -0.110 nan 4.420 nan 0.000 0.217 177 P C 1.593 178.872 177.300 -0.035 0.000 1.150 177 P CA 1.643 64.692 63.100 -0.085 0.000 0.832 177 P CB -0.284 31.296 31.700 -0.201 0.000 0.787 178 T N 0.024 114.514 114.554 -0.107 0.000 2.652 178 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 178 T C 1.551 176.294 174.700 0.072 0.000 1.039 178 T CA 1.470 63.514 62.100 -0.094 0.000 1.153 178 T CB -0.883 67.830 68.868 -0.258 0.000 0.863 178 T HN -0.055 nan 8.240 nan 0.000 0.428 179 F N 0.263 120.266 119.950 0.088 0.000 2.146 179 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 179 F C 2.208 178.060 175.800 0.087 0.000 1.096 179 F CA -0.358 57.709 58.000 0.113 0.000 1.275 179 F CB -1.467 37.614 39.000 0.135 0.000 1.008 179 F HN 0.141 nan 8.300 nan 0.000 0.480 180 Y N 1.279 121.678 120.300 0.165 0.000 2.030 180 Y HA -0.297 4.253 4.550 -0.000 0.000 0.274 180 Y C 2.487 178.418 175.900 0.052 0.000 1.153 180 Y CA 2.123 60.276 58.100 0.089 0.000 1.115 180 Y CB -0.506 38.004 38.460 0.083 0.000 0.969 180 Y HN -0.072 nan 8.280 nan 0.000 0.488 181 K N -0.290 120.158 120.400 0.080 0.000 2.026 181 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 181 K C 2.262 178.852 176.600 -0.018 0.000 1.048 181 K CA 1.884 58.158 56.287 -0.020 0.000 0.929 181 K CB -0.216 32.300 32.500 0.027 0.000 0.713 181 K HN 0.346 nan 8.250 nan 0.000 0.439 182 R N 0.495 121.033 120.500 0.063 0.000 2.115 182 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 182 R C 2.340 178.682 176.300 0.070 0.000 1.100 182 R CA 0.731 56.884 56.100 0.088 0.000 0.980 182 R CB -0.148 30.251 30.300 0.166 0.000 0.875 182 R HN 0.145 nan 8.270 nan 0.000 0.445 183 L N 0.668 121.927 121.223 0.060 0.000 2.156 183 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 183 L C 2.125 178.964 176.870 -0.051 0.000 1.095 183 L CA 1.284 56.133 54.840 0.015 0.000 0.770 183 L CB -0.169 41.874 42.059 -0.027 0.000 0.914 183 L HN 0.100 nan 8.230 nan 0.000 0.439 184 K N -0.133 120.195 120.400 -0.120 0.000 2.288 184 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 184 K C 1.795 178.345 176.600 -0.082 0.000 1.048 184 K CA 1.055 57.252 56.287 -0.151 0.000 0.956 184 K CB 0.012 32.341 32.500 -0.285 0.000 0.746 184 K HN 0.241 nan 8.250 nan 0.000 0.461 185 A N 0.423 123.214 122.820 -0.048 0.000 2.275 185 A HA 0.227 4.547 4.320 -0.000 0.000 0.212 185 A C 1.203 178.787 177.584 0.001 0.000 1.201 185 A CA 0.592 52.618 52.037 -0.018 0.000 0.843 185 A CB -0.078 18.920 19.000 -0.003 0.000 0.873 185 A HN 0.337 nan 8.150 nan 0.000 0.492 186 G N -0.287 108.516 108.800 0.005 0.000 2.221 186 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.265 186 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.265 186 G C -0.068 174.855 174.900 0.038 0.000 1.041 186 G CA 0.530 45.641 45.100 0.019 0.000 0.807 186 G HN 0.669 nan 8.290 nan 0.000 0.502 187 Q N -0.430 119.403 119.800 0.055 0.000 2.222 187 Q HA 0.474 4.814 4.340 -0.000 0.000 0.252 187 Q C 0.494 176.552 176.000 0.097 0.000 0.926 187 Q CA -0.738 55.109 55.803 0.073 0.000 0.899 187 Q CB 1.299 30.084 28.738 0.078 0.000 1.250 187 Q HN 0.166 nan 8.270 nan 0.000 0.441 188 K N 1.140 121.595 120.400 0.092 0.000 2.472 188 K HA 0.064 4.384 4.320 -0.000 0.000 0.280 188 K C -0.887 175.797 176.600 0.140 0.000 1.028 188 K CA 0.135 56.479 56.287 0.096 0.000 1.045 188 K CB 0.262 32.810 32.500 0.079 0.000 0.902 188 K HN 0.628 nan 8.250 nan 0.000 0.478 189 C N 3.930 123.293 119.300 0.105 0.000 2.470 189 C HA 0.636 5.096 4.460 -0.000 0.000 0.341 189 C C -0.433 174.592 174.990 0.058 0.000 1.190 189 C CA -0.903 58.181 59.018 0.109 0.000 1.904 189 C CB 0.234 28.001 27.740 0.045 0.000 2.354 189 C HN 0.776 nan 8.230 nan 0.000 0.509 190 F N -0.081 119.899 119.950 0.049 0.000 2.540 190 F HA 0.696 5.223 4.527 -0.000 0.000 0.317 190 F C -0.757 175.083 175.800 0.067 0.000 1.104 190 F CA -1.008 56.991 58.000 -0.002 0.000 0.913 190 F CB 0.291 39.317 39.000 0.044 0.000 1.170 190 F HN 0.409 nan 8.300 nan 0.000 0.450 191 C N 3.224 122.539 119.300 0.025 0.000 2.239 191 C HA 0.539 4.999 4.460 -0.000 0.000 0.323 191 C C 0.627 175.743 174.990 0.210 0.000 1.205 191 C CA -0.527 58.519 59.018 0.047 0.000 1.584 191 C CB 0.043 27.733 27.740 -0.083 0.000 2.201 191 C HN 0.975 nan 8.230 nan 0.000 0.475 192 S N 1.323 117.198 115.700 0.291 0.000 2.563 192 S HA -0.042 4.428 4.470 -0.000 0.000 0.284 192 S C 0.471 175.170 174.600 0.165 0.000 1.331 192 S CA 0.242 58.598 58.200 0.261 0.000 1.047 192 S CB 0.170 63.533 63.200 0.272 0.000 0.859 192 S HN 0.813 nan 8.310 nan 0.000 0.514 193 D N 2.310 122.787 120.400 0.128 0.000 3.057 193 D HA 0.222 4.862 4.640 -0.000 0.000 0.246 193 D C 0.028 176.379 176.300 0.084 0.000 1.238 193 D CA -0.173 53.881 54.000 0.090 0.000 0.949 193 D CB -0.407 40.433 40.800 0.067 0.000 1.086 193 D HN 0.535 nan 8.370 nan 0.000 0.487 194 T N -2.471 112.144 114.554 0.101 0.000 2.916 194 T HA 0.654 5.004 4.350 -0.000 0.000 0.292 194 T C -0.226 174.525 174.700 0.084 0.000 1.055 194 T CA -0.873 61.280 62.100 0.087 0.000 1.009 194 T CB 1.712 70.640 68.868 0.100 0.000 1.118 194 T HN -0.164 nan 8.240 nan 0.000 0.497 195 V N 2.462 122.405 119.914 0.048 0.000 2.483 195 V HA 0.783 4.902 4.120 -0.000 0.000 0.295 195 V C -0.196 175.894 176.094 -0.007 0.000 1.035 195 V CA -0.888 61.428 62.300 0.026 0.000 0.896 195 V CB 1.440 33.252 31.823 -0.019 0.000 0.986 195 V HN 0.830 nan 8.190 nan 0.000 0.447 196 R N 2.300 122.782 120.500 -0.030 0.000 2.799 196 R HA 0.569 4.909 4.340 -0.000 0.000 0.270 196 R C -1.504 174.582 176.300 -0.356 0.000 1.010 196 R CA -0.844 55.127 56.100 -0.213 0.000 0.916 196 R CB 2.223 32.362 30.300 -0.268 0.000 1.228 196 R HN 0.940 nan 8.270 nan 0.000 0.469 197 D N 0.064 120.151 120.400 -0.522 0.000 2.433 197 D HA 0.551 5.191 4.640 -0.000 0.000 0.236 197 D C -0.837 175.055 176.300 -0.679 0.000 1.026 197 D CA -0.368 53.393 54.000 -0.398 0.000 0.884 197 D CB 1.243 41.980 40.800 -0.106 0.000 1.384 197 D HN 0.184 nan 8.370 nan 0.000 0.477 198 F N -0.402 119.646 119.950 0.163 0.000 2.556 198 F HA 0.514 5.041 4.527 -0.000 0.000 0.314 198 F C -0.641 175.225 175.800 0.112 0.000 1.106 198 F CA -1.099 56.979 58.000 0.130 0.000 0.911 198 F CB 2.177 41.291 39.000 0.191 0.000 1.190 198 F HN 0.220 nan 8.300 nan 0.000 0.448 199 L N 2.319 123.669 121.223 0.211 0.000 2.385 199 L HA 0.531 4.870 4.340 -0.000 0.000 0.273 199 L C -0.829 176.091 176.870 0.083 0.000 0.990 199 L CA -0.314 54.617 54.840 0.151 0.000 0.821 199 L CB 1.672 43.812 42.059 0.134 0.000 1.279 199 L HN 0.608 nan 8.230 nan 0.000 0.412 200 D N 2.765 123.207 120.400 0.071 0.000 2.382 200 D HA 0.079 4.719 4.640 -0.000 0.000 0.245 200 D C 1.166 177.475 176.300 0.015 0.000 1.120 200 D CA -0.046 53.960 54.000 0.009 0.000 0.890 200 D CB 1.244 42.045 40.800 0.001 0.000 1.201 200 D HN 0.663 nan 8.370 nan 0.000 0.433 201 M N 2.761 122.332 119.600 -0.047 0.000 2.144 201 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 201 M C 1.873 178.175 176.300 0.003 0.000 1.067 201 M CA 1.997 57.275 55.300 -0.037 0.000 1.095 201 M CB -0.640 31.891 32.600 -0.115 0.000 1.365 201 M HN 0.526 nan 8.290 nan 0.000 0.406 202 S N -0.948 114.740 115.700 -0.021 0.000 2.383 202 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 202 S C 1.704 176.313 174.600 0.015 0.000 1.026 202 S CA 1.392 59.570 58.200 -0.037 0.000 0.981 202 S CB -0.828 62.356 63.200 -0.026 0.000 0.818 202 S HN 0.523 nan 8.310 nan 0.000 0.472 203 D N 0.797 121.258 120.400 0.101 0.000 2.144 203 D HA 0.003 4.643 4.640 -0.000 0.000 0.200 203 D C 1.543 177.996 176.300 0.255 0.000 0.978 203 D CA 0.814 54.969 54.000 0.258 0.000 0.833 203 D CB -0.466 40.511 40.800 0.295 0.000 0.961 203 D HN 0.492 nan 8.370 nan 0.000 0.470 204 F N 1.747 121.687 119.950 -0.017 0.000 2.134 204 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 204 F C 2.105 177.768 175.800 -0.229 0.000 1.097 204 F CA 1.112 59.011 58.000 -0.170 0.000 1.264 204 F CB -0.366 38.496 39.000 -0.231 0.000 1.001 204 F HN -0.143 nan 8.300 nan 0.000 0.479 205 L N -0.056 120.964 121.223 -0.339 0.000 2.083 205 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 205 L C 2.792 179.408 176.870 -0.423 0.000 1.083 205 L CA 1.171 55.660 54.840 -0.584 0.000 0.752 205 L CB -1.247 40.374 42.059 -0.730 0.000 0.899 205 L HN 0.292 nan 8.230 nan 0.000 0.433 206 A N -0.051 122.652 122.820 -0.196 0.000 1.872 206 A HA -0.191 4.128 4.320 -0.000 0.000 0.214 206 A C 2.179 179.693 177.584 -0.116 0.000 1.187 206 A CA 1.384 53.408 52.037 -0.021 0.000 0.614 206 A CB -0.553 18.551 19.000 0.173 0.000 0.826 206 A HN 0.268 nan 8.150 nan 0.000 0.442 207 I N 0.052 120.395 120.570 -0.378 0.000 2.394 207 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 207 I C 2.543 178.330 176.117 -0.551 0.000 1.136 207 I CA 0.931 61.776 61.300 -0.759 0.000 1.425 207 I CB -0.607 36.512 38.000 -1.469 0.000 1.079 207 I HN 0.299 nan 8.210 nan 0.000 0.425 208 A N -0.090 122.415 122.820 -0.525 0.000 1.877 208 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 208 A C 2.052 179.637 177.584 0.002 0.000 1.186 208 A CA 2.019 53.869 52.037 -0.312 0.000 0.620 208 A CB -0.929 17.748 19.000 -0.539 0.000 0.822 208 A HN 0.428 nan 8.150 nan 0.000 0.443 209 D N 0.200 120.641 120.400 0.067 0.000 2.127 209 D HA -0.180 4.460 4.640 -0.000 0.000 0.190 209 D C 1.950 178.307 176.300 0.095 0.000 1.000 209 D CA 1.452 55.575 54.000 0.204 0.000 0.839 209 D CB -0.525 40.413 40.800 0.231 0.000 0.955 209 D HN 0.441 nan 8.370 nan 0.000 0.446 210 L N 0.571 121.812 121.223 0.030 0.000 2.043 210 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 210 L C 2.501 179.437 176.870 0.110 0.000 1.075 210 L CA 1.087 55.976 54.840 0.081 0.000 0.752 210 L CB -0.420 41.691 42.059 0.087 0.000 0.891 210 L HN -0.047 nan 8.230 nan 0.000 0.432 211 S N -0.277 115.391 115.700 -0.054 0.000 2.442 211 S HA -0.071 4.399 4.470 -0.000 0.000 0.236 211 S C 1.695 176.361 174.600 0.110 0.000 1.007 211 S CA 1.003 59.203 58.200 0.000 0.000 0.965 211 S CB -0.128 62.978 63.200 -0.156 0.000 0.773 211 S HN 0.323 nan 8.310 nan 0.000 0.504 212 L N 0.576 121.854 121.223 0.092 0.000 2.607 212 L HA 0.225 4.565 4.340 -0.000 0.000 0.228 212 L C 0.481 177.423 176.870 0.120 0.000 1.123 212 L CA 0.039 54.943 54.840 0.108 0.000 0.890 212 L CB 0.001 42.029 42.059 -0.052 0.000 1.103 212 L HN 0.168 nan 8.230 nan 0.000 0.468 213 Q N 1.170 121.035 119.800 0.108 0.000 2.304 213 Q HA 0.124 4.463 4.340 -0.000 0.000 0.260 213 Q C -0.131 175.933 176.000 0.107 0.000 0.965 213 Q CA -0.047 55.815 55.803 0.098 0.000 0.898 213 Q CB 0.990 29.781 28.738 0.089 0.000 1.196 213 Q HN 0.159 nan 8.270 nan 0.000 0.402 214 E N 0.433 120.693 120.200 0.101 0.000 2.414 214 E HA 0.052 4.402 4.350 -0.000 0.000 0.263 214 E C 0.629 177.252 176.600 0.039 0.000 1.000 214 E CA 0.884 57.322 56.400 0.063 0.000 0.914 214 E CB 0.373 30.102 29.700 0.048 0.000 0.948 214 E HN 0.925 nan 8.360 nan 0.000 0.444 215 G N 3.390 112.204 108.800 0.023 0.000 2.195 215 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 215 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 215 G C 0.348 175.236 174.900 -0.019 0.000 0.984 215 G CA -0.142 44.960 45.100 0.004 0.000 0.633 215 G HN 0.470 nan 8.290 nan 0.000 0.525 216 R N 0.844 121.336 120.500 -0.014 0.000 2.649 216 R HA 0.429 4.769 4.340 -0.000 0.000 0.270 216 R C -2.185 174.029 176.300 -0.143 0.000 1.105 216 R CA -1.324 54.714 56.100 -0.104 0.000 1.193 216 R CB -0.158 30.122 30.300 -0.033 0.000 1.120 216 R HN 0.123 nan 8.270 nan 0.000 0.561 217 P HA -0.005 nan 4.420 nan 0.000 0.269 217 P C -0.403 176.971 177.300 0.122 0.000 1.217 217 P CA 0.184 63.173 63.100 -0.185 0.000 0.783 217 P CB 0.545 31.997 31.700 -0.413 0.000 0.898 218 T N -2.008 112.697 114.554 0.252 0.000 2.926 218 T HA 0.812 5.162 4.350 -0.000 0.000 0.289 218 T C 0.104 174.998 174.700 0.324 0.000 1.054 218 T CA -0.132 62.156 62.100 0.313 0.000 1.015 218 T CB 1.668 70.623 68.868 0.145 0.000 1.167 218 T HN 0.780 nan 8.240 nan 0.000 0.526 219 G N -0.265 108.658 108.800 0.204 0.000 2.362 219 G HA2 0.297 4.257 3.960 -0.000 0.000 0.517 219 G HA3 0.297 4.257 3.960 -0.000 0.000 0.517 219 G C -0.610 174.166 174.900 -0.207 0.000 1.256 219 G CA -0.313 44.741 45.100 -0.077 0.000 1.027 219 G HN 2.009 nan 8.290 nan 0.000 0.491 220 V N -2.344 117.319 119.914 -0.418 0.000 2.481 220 V HA 0.898 5.018 4.120 -0.000 0.000 0.286 220 V C -0.367 175.366 176.094 -0.602 0.000 1.042 220 V CA -0.873 61.242 62.300 -0.309 0.000 0.928 220 V CB 0.918 32.651 31.823 -0.151 0.000 0.986 220 V HN 1.053 nan 8.190 nan 0.000 0.462 221 F N 2.180 122.176 119.950 0.076 0.000 2.581 221 F HA 0.547 5.074 4.527 -0.000 0.000 0.311 221 F C 0.092 175.928 175.800 0.061 0.000 1.113 221 F CA -0.836 57.212 58.000 0.080 0.000 0.935 221 F CB 2.049 41.080 39.000 0.051 0.000 1.232 221 F HN 0.455 nan 8.300 nan 0.000 0.445 222 N N 1.489 120.348 118.700 0.265 0.000 2.514 222 N HA 0.480 5.220 4.740 -0.000 0.000 0.277 222 N C -1.048 174.555 175.510 0.154 0.000 1.126 222 N CA -0.211 52.958 53.050 0.198 0.000 0.978 222 N CB 1.858 40.452 38.487 0.177 0.000 1.106 222 N HN 0.268 nan 8.380 nan 0.000 0.461 223 V N 0.985 120.956 119.914 0.094 0.000 2.349 223 V HA 0.598 4.718 4.120 -0.000 0.000 0.284 223 V C -0.026 176.173 176.094 0.173 0.000 1.014 223 V CA -0.396 61.913 62.300 0.014 0.000 0.826 223 V CB 0.900 32.618 31.823 -0.175 0.000 1.009 223 V HN 0.739 nan 8.190 nan 0.000 0.431 224 S N 2.587 118.509 115.700 0.370 0.000 2.627 224 S HA 0.348 4.818 4.470 -0.000 0.000 0.268 224 S C 0.858 175.629 174.600 0.285 0.000 1.130 224 S CA 0.278 58.646 58.200 0.280 0.000 0.819 224 S CB 1.936 65.231 63.200 0.157 0.000 1.100 224 S HN 0.914 nan 8.310 nan 0.000 0.465 225 T N -0.069 114.587 114.554 0.170 0.000 3.067 225 T HA 0.357 4.707 4.350 -0.000 0.000 0.261 225 T C 1.598 176.338 174.700 0.066 0.000 1.110 225 T CA 1.236 63.388 62.100 0.086 0.000 1.113 225 T CB -0.430 68.502 68.868 0.107 0.000 0.917 225 T HN 2.136 nan 8.240 nan 0.000 0.499 226 G N 1.416 110.261 108.800 0.076 0.000 2.179 226 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.260 226 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.260 226 G C -0.226 174.672 174.900 -0.003 0.000 0.977 226 G CA 0.119 45.240 45.100 0.036 0.000 0.641 226 G HN 0.652 nan 8.290 nan 0.000 0.533 227 E N 0.398 120.601 120.200 0.005 0.000 2.204 227 E HA 0.585 4.935 4.350 -0.000 0.000 0.276 227 E C 0.418 176.925 176.600 -0.156 0.000 0.974 227 E CA -0.083 56.268 56.400 -0.082 0.000 0.815 227 E CB 1.831 31.517 29.700 -0.023 0.000 1.119 227 E HN 0.473 nan 8.360 nan 0.000 0.393 228 G N 1.867 110.471 108.800 -0.327 0.000 2.400 228 G HA2 0.496 4.456 3.960 -0.000 0.000 0.333 228 G HA3 0.496 4.456 3.960 -0.000 0.000 0.333 228 G C -0.679 173.843 174.900 -0.631 0.000 1.143 228 G CA -0.380 44.533 45.100 -0.312 0.000 0.914 228 G HN 0.426 nan 8.290 nan 0.000 0.480 229 H N 0.217 119.211 119.070 -0.127 0.000 2.806 229 H HA 0.365 4.921 4.556 -0.000 0.000 0.367 229 H C 0.116 175.438 175.328 -0.010 0.000 1.136 229 H CA -0.531 55.376 56.048 -0.234 0.000 1.178 229 H CB 2.183 31.438 29.762 -0.845 0.000 1.718 229 H HN 0.697 nan 8.280 nan 0.000 0.540 230 S N 1.930 117.691 115.700 0.101 0.000 2.600 230 S HA 0.086 4.556 4.470 -0.000 0.000 0.265 230 S C 1.557 176.302 174.600 0.243 0.000 1.325 230 S CA -0.671 57.615 58.200 0.143 0.000 1.002 230 S CB 0.737 63.996 63.200 0.099 0.000 0.921 230 S HN 0.455 nan 8.310 nan 0.000 0.554 231 I N 0.717 121.438 120.570 0.252 0.000 2.264 231 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 231 I C 2.462 178.758 176.117 0.298 0.000 1.111 231 I CA 1.651 63.146 61.300 0.325 0.000 1.382 231 I CB -1.590 36.591 38.000 0.301 0.000 1.060 231 I HN 0.792 nan 8.210 nan 0.000 0.418 232 K N 1.774 122.285 120.400 0.184 0.000 2.032 232 K HA -0.210 4.109 4.320 -0.000 0.000 0.209 232 K C 1.935 178.671 176.600 0.226 0.000 1.048 232 K CA 1.698 58.068 56.287 0.139 0.000 0.927 232 K CB -0.304 32.239 32.500 0.072 0.000 0.712 232 K HN 0.348 nan 8.250 nan 0.000 0.441 233 E N -0.350 119.983 120.200 0.221 0.000 2.085 233 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 233 E C 1.932 178.764 176.600 0.387 0.000 0.994 233 E CA 1.572 58.131 56.400 0.264 0.000 0.801 233 E CB -0.098 29.709 29.700 0.179 0.000 0.743 233 E HN 0.115 nan 8.360 nan 0.000 0.453 234 V N 1.025 121.196 119.914 0.429 0.000 2.287 234 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 234 V C 2.031 178.278 176.094 0.255 0.000 1.053 234 V CA 1.962 64.463 62.300 0.336 0.000 1.027 234 V CB -0.577 31.405 31.823 0.265 0.000 0.646 234 V HN 0.269 nan 8.190 nan 0.000 0.447 235 F N 1.516 121.538 119.950 0.120 0.000 2.161 235 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 235 F C 2.120 177.878 175.800 -0.071 0.000 1.089 235 F CA 2.116 60.020 58.000 -0.159 0.000 1.282 235 F CB -0.320 38.356 39.000 -0.541 0.000 1.010 235 F HN 0.212 nan 8.300 nan 0.000 0.485 236 D N -0.003 120.450 120.400 0.088 0.000 2.117 236 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 236 D C 2.528 178.792 176.300 -0.060 0.000 0.987 236 D CA 1.624 55.636 54.000 0.020 0.000 0.829 236 D CB -0.576 40.300 40.800 0.127 0.000 0.961 236 D HN 0.242 nan 8.370 nan 0.000 0.460 237 V N 0.554 120.448 119.914 -0.035 0.000 2.343 237 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 237 V C 2.606 178.652 176.094 -0.080 0.000 1.051 237 V CA 1.076 63.326 62.300 -0.083 0.000 1.036 237 V CB -0.488 31.208 31.823 -0.212 0.000 0.654 237 V HN 0.062 nan 8.190 nan 0.000 0.451 238 V N -0.418 119.423 119.914 -0.121 0.000 2.261 238 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 238 V C 2.360 178.380 176.094 -0.123 0.000 1.047 238 V CA 1.997 64.252 62.300 -0.075 0.000 1.015 238 V CB -0.716 31.096 31.823 -0.018 0.000 0.642 238 V HN 0.472 nan 8.190 nan 0.000 0.446 239 L N 0.815 121.802 121.223 -0.394 0.000 1.978 239 L HA -0.300 4.040 4.340 -0.000 0.000 0.218 239 L C 2.420 179.209 176.870 -0.136 0.000 1.075 239 L CA 2.710 57.337 54.840 -0.355 0.000 0.767 239 L CB -0.972 40.785 42.059 -0.504 0.000 0.890 239 L HN 0.528 nan 8.230 nan 0.000 0.434 240 D N -2.123 118.221 120.400 -0.092 0.000 2.133 240 D HA -0.317 4.323 4.640 -0.000 0.000 0.195 240 D C 2.143 178.443 176.300 -0.000 0.000 0.997 240 D CA 1.866 55.845 54.000 -0.035 0.000 0.840 240 D CB -0.176 40.614 40.800 -0.017 0.000 0.947 240 D HN 0.554 nan 8.370 nan 0.000 0.452 241 Y N 1.020 121.274 120.300 -0.077 0.000 2.163 241 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 241 Y C 2.283 178.169 175.900 -0.023 0.000 1.136 241 Y CA 1.147 59.221 58.100 -0.043 0.000 1.147 241 Y CB -0.394 38.048 38.460 -0.030 0.000 0.987 241 Y HN -0.171 nan 8.280 nan 0.000 0.509 242 V N 0.086 120.100 119.914 0.168 0.000 2.626 242 V HA -0.038 4.081 4.120 -0.000 0.000 0.252 242 V C 1.655 177.716 176.094 -0.055 0.000 1.067 242 V CA 1.665 64.006 62.300 0.068 0.000 1.081 242 V CB -1.061 30.783 31.823 0.034 0.000 0.686 242 V HN 0.782 nan 8.190 nan 0.000 0.468 243 G N -0.402 108.357 108.800 -0.067 0.000 2.171 243 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.238 243 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.238 243 G C 0.097 174.961 174.900 -0.059 0.000 1.039 243 G CA 0.378 45.434 45.100 -0.074 0.000 0.759 243 G HN 1.014 nan 8.290 nan 0.000 0.501 250 V N 4.989 124.826 119.914 -0.129 0.000 2.470 250 V HA 0.318 4.437 4.120 -0.000 0.000 0.276 250 V C -1.638 174.327 176.094 -0.215 0.000 1.040 250 V CA -1.055 61.062 62.300 -0.306 0.000 1.008 250 V CB 0.501 31.789 31.823 -0.892 0.000 0.990 250 V HN 0.447 nan 8.190 nan 0.000 0.477 251 P HA 0.180 nan 4.420 nan 0.000 0.271 251 P C -0.949 176.322 177.300 -0.049 0.000 1.216 251 P CA -0.005 63.059 63.100 -0.061 0.000 0.776 251 P CB 0.994 32.685 31.700 -0.013 0.000 0.881 252 V N 3.687 123.591 119.914 -0.017 0.000 2.384 252 V HA 0.349 4.468 4.120 -0.000 0.000 0.287 252 V C 0.559 176.680 176.094 0.044 0.000 1.020 252 V CA -0.624 61.686 62.300 0.016 0.000 0.850 252 V CB 1.599 33.425 31.823 0.006 0.000 0.987 252 V HN 0.534 nan 8.190 nan 0.000 0.436 253 V N 2.522 122.486 119.914 0.083 0.000 2.960 253 V HA 0.981 5.100 4.120 -0.000 0.000 0.315 253 V C 0.474 176.612 176.094 0.073 0.000 1.087 253 V CA -0.922 61.420 62.300 0.070 0.000 0.982 253 V CB 1.644 33.508 31.823 0.068 0.000 1.039 253 V HN 1.272 nan 8.190 nan 0.000 0.437 254 A N 3.765 126.612 122.820 0.045 0.000 2.622 254 A HA 0.227 4.547 4.320 -0.000 0.000 0.236 254 A C -1.538 176.090 177.584 0.072 0.000 1.003 254 A CA 0.461 52.524 52.037 0.044 0.000 0.781 254 A CB -1.559 17.455 19.000 0.024 0.000 0.902 254 A HN 1.039 nan 8.150 nan 0.000 0.496 255 P HA -0.160 nan 4.420 nan 0.000 0.094 255 P C 0.669 178.004 177.300 0.058 0.000 0.730 255 P CA 1.751 64.894 63.100 0.072 0.000 1.053 255 P CB -0.794 30.938 31.700 0.054 0.000 1.671 256 G N 2.594 111.436 108.800 0.071 0.000 2.606 256 G HA2 0.318 4.278 3.960 -0.000 0.000 0.252 256 G HA3 0.318 4.278 3.960 -0.000 0.000 0.252 256 G C 1.329 176.266 174.900 0.062 0.000 1.206 256 G CA -0.076 45.058 45.100 0.057 0.000 0.861 256 G HN 0.458 nan 8.290 nan 0.000 0.561 257 A N 0.664 123.514 122.820 0.050 0.000 1.896 257 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 257 A C 1.793 179.413 177.584 0.059 0.000 1.206 257 A CA 2.408 54.469 52.037 0.040 0.000 0.647 257 A CB -0.376 18.647 19.000 0.038 0.000 0.828 257 A HN 0.502 nan 8.150 nan 0.000 0.455 258 D N -0.762 119.713 120.400 0.125 0.000 2.340 258 D HA 0.155 4.795 4.640 -0.000 0.000 0.217 258 D C -0.500 175.964 176.300 0.272 0.000 1.081 258 D CA 0.049 54.198 54.000 0.248 0.000 0.842 258 D CB 0.061 41.054 40.800 0.321 0.000 0.934 258 D HN 0.329 nan 8.370 nan 0.000 0.511 259 D N 0.662 121.166 120.400 0.172 0.000 2.411 259 D HA 0.072 4.712 4.640 -0.000 0.000 0.225 259 D C -0.326 176.055 176.300 0.135 0.000 1.156 259 D CA -0.337 53.753 54.000 0.150 0.000 0.874 259 D CB 0.700 41.578 40.800 0.130 0.000 1.034 259 D HN -0.238 nan 8.370 nan 0.000 0.502 260 V N 6.868 126.875 119.914 0.155 0.000 2.529 260 V HA 0.061 4.181 4.120 -0.000 0.000 0.292 260 V C -1.084 175.059 176.094 0.082 0.000 1.028 260 V CA -0.929 61.449 62.300 0.130 0.000 1.074 260 V CB 1.109 33.024 31.823 0.154 0.000 0.958 260 V HN 0.554 nan 8.190 nan 0.000 0.481 261 P HA -0.090 nan 4.420 nan 0.000 0.216 261 P C 0.417 177.737 177.300 0.034 0.000 1.153 261 P CA 1.139 64.266 63.100 0.045 0.000 0.858 261 P CB 0.275 31.992 31.700 0.028 0.000 0.789 262 S N -1.203 114.509 115.700 0.021 0.000 2.614 262 S HA 0.477 4.947 4.470 -0.000 0.000 0.275 262 S C -1.494 173.098 174.600 -0.013 0.000 1.161 262 S CA -0.633 57.566 58.200 -0.002 0.000 0.969 262 S CB 0.870 64.061 63.200 -0.016 0.000 1.059 262 S HN -0.291 nan 8.310 nan 0.000 0.482 263 V N 5.504 125.400 119.914 -0.031 0.000 2.419 263 V HA 0.626 4.746 4.120 -0.000 0.000 0.287 263 V C -0.955 175.093 176.094 -0.078 0.000 1.017 263 V CA -0.486 61.788 62.300 -0.043 0.000 0.844 263 V CB 1.434 33.245 31.823 -0.021 0.000 1.011 263 V HN 0.709 nan 8.190 nan 0.000 0.429 264 V N 5.941 125.805 119.914 -0.083 0.000 2.808 264 V HA 0.547 4.666 4.120 -0.000 0.000 0.308 264 V C -0.560 175.484 176.094 -0.083 0.000 1.099 264 V CA -0.610 61.640 62.300 -0.083 0.000 0.920 264 V CB 2.297 34.068 31.823 -0.085 0.000 1.014 264 V HN 0.654 nan 8.190 nan 0.000 0.425 265 L N 2.553 123.748 121.223 -0.047 0.000 2.322 265 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 265 L C -0.181 176.686 176.870 -0.005 0.000 1.036 265 L CA -0.542 54.274 54.840 -0.039 0.000 0.807 265 L CB 1.458 43.538 42.059 0.034 0.000 1.226 265 L HN 0.545 nan 8.230 nan 0.000 0.433 266 D N 4.319 124.709 120.400 -0.017 0.000 2.336 266 D HA 0.134 4.774 4.640 -0.000 0.000 0.249 266 D C -1.702 174.654 176.300 0.094 0.000 1.213 266 D CA -1.620 52.396 54.000 0.027 0.000 0.870 266 D CB 1.505 42.307 40.800 0.004 0.000 1.076 266 D HN 0.273 nan 8.370 nan 0.000 0.483 267 P HA -0.032 nan 4.420 nan 0.000 0.255 267 P C 1.153 178.590 177.300 0.229 0.000 1.248 267 P CA 0.136 63.374 63.100 0.230 0.000 0.807 267 P CB 0.219 32.103 31.700 0.306 0.000 1.150 268 S N 1.074 116.867 115.700 0.156 0.000 2.365 268 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 268 S C 2.086 176.794 174.600 0.180 0.000 1.039 268 S CA 1.026 59.309 58.200 0.139 0.000 1.033 268 S CB -1.194 62.059 63.200 0.089 0.000 0.887 268 S HN 0.054 nan 8.310 nan 0.000 0.447 269 K N 1.145 121.664 120.400 0.199 0.000 2.281 269 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 269 K C 1.780 178.617 176.600 0.396 0.000 1.046 269 K CA 1.662 58.103 56.287 0.257 0.000 0.938 269 K CB -0.704 31.929 32.500 0.222 0.000 0.737 269 K HN 0.586 nan 8.250 nan 0.000 0.458 270 T N 0.710 115.517 114.554 0.423 0.000 2.896 270 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 270 T C 1.451 176.407 174.700 0.427 0.000 1.050 270 T CA 0.916 63.279 62.100 0.439 0.000 1.140 270 T CB 0.035 69.097 68.868 0.323 0.000 0.877 270 T HN 0.398 nan 8.240 nan 0.000 0.457 271 E N 1.169 121.589 120.200 0.366 0.000 2.031 271 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 271 E C 2.422 179.146 176.600 0.207 0.000 0.994 271 E CA 1.483 58.045 56.400 0.271 0.000 0.800 271 E CB -0.423 29.375 29.700 0.162 0.000 0.752 271 E HN 0.365 nan 8.360 nan 0.000 0.447 272 T N 1.754 116.415 114.554 0.179 0.000 2.544 272 T HA -0.223 4.127 4.350 -0.000 0.000 0.264 272 T C 1.756 176.524 174.700 0.113 0.000 1.096 272 T CA 1.787 63.966 62.100 0.131 0.000 1.181 272 T CB -0.402 68.541 68.868 0.125 0.000 0.864 272 T HN 0.255 nan 8.240 nan 0.000 0.415 273 E N -0.080 120.199 120.200 0.132 0.000 2.152 273 E HA -0.012 4.337 4.350 -0.000 0.000 0.192 273 E C 1.707 178.176 176.600 -0.219 0.000 0.983 273 E CA 0.873 57.254 56.400 -0.031 0.000 0.818 273 E CB -0.136 29.573 29.700 0.014 0.000 0.758 273 E HN 0.512 nan 8.360 nan 0.000 0.467 274 F N -0.493 119.455 119.950 -0.003 0.000 2.731 274 F HA 0.261 4.788 4.527 -0.000 0.000 0.298 274 F C 1.494 177.337 175.800 0.073 0.000 1.106 274 F CA 0.376 58.369 58.000 -0.011 0.000 1.329 274 F CB 0.998 39.945 39.000 -0.088 0.000 1.100 274 F HN 0.022 nan 8.300 nan 0.000 0.592 275 G N 0.473 109.413 108.800 0.234 0.000 2.198 275 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 275 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 275 G C -0.214 174.822 174.900 0.226 0.000 1.025 275 G CA 0.103 45.310 45.100 0.177 0.000 0.769 275 G HN 0.387 nan 8.290 nan 0.000 0.507 276 W N 0.405 121.761 121.300 0.093 0.000 2.496 276 W HA 0.760 5.420 4.660 -0.000 0.000 0.327 276 W C -0.021 176.520 176.519 0.037 0.000 1.086 276 W CA -1.249 56.124 57.345 0.048 0.000 1.222 276 W CB 1.114 30.578 29.460 0.005 0.000 1.304 276 W HN 0.142 nan 8.180 nan 0.000 0.547 277 K N 4.125 123.932 120.400 -0.988 0.000 2.525 277 K HA 0.661 4.980 4.320 -0.000 0.000 0.254 277 K C -0.995 174.762 176.600 -1.405 0.000 0.934 277 K CA -0.834 54.810 56.287 -1.072 0.000 0.802 277 K CB 1.668 33.900 32.500 -0.446 0.000 1.295 277 K HN 0.532 nan 8.250 nan 0.000 0.433 278 A N 3.327 125.363 122.820 -1.308 0.000 2.454 278 A HA 0.178 4.498 4.320 -0.000 0.000 0.260 278 A C 0.159 177.566 177.584 -0.295 0.000 1.106 278 A CA 0.124 51.803 52.037 -0.597 0.000 0.780 278 A CB 0.325 19.183 19.000 -0.237 0.000 1.044 278 A HN 0.920 nan 8.150 nan 0.000 0.498 279 K N 1.632 121.928 120.400 -0.174 0.000 2.202 279 K HA 0.101 4.421 4.320 -0.000 0.000 0.201 279 K C 0.024 176.596 176.600 -0.046 0.000 1.051 279 K CA 0.534 56.760 56.287 -0.101 0.000 0.977 279 K CB 0.124 32.578 32.500 -0.076 0.000 0.792 279 K HN 0.536 nan 8.250 nan 0.000 0.469 280 V N 4.309 124.210 119.914 -0.022 0.000 2.488 280 V HA -0.006 4.113 4.120 -0.000 0.000 0.277 280 V C -0.038 176.069 176.094 0.021 0.000 1.046 280 V CA -0.818 61.479 62.300 -0.006 0.000 0.986 280 V CB 0.552 32.369 31.823 -0.010 0.000 0.989 280 V HN 0.312 nan 8.190 nan 0.000 0.475 281 D N 3.506 123.921 120.400 0.025 0.000 2.411 281 D HA 0.042 4.682 4.640 -0.000 0.000 0.251 281 D C 1.033 177.380 176.300 0.078 0.000 1.201 281 D CA -0.693 53.352 54.000 0.075 0.000 0.996 281 D CB 0.515 41.359 40.800 0.073 0.000 1.101 281 D HN 0.267 nan 8.370 nan 0.000 0.504 282 F N 0.346 120.264 119.950 -0.053 0.000 2.063 282 F HA -0.207 4.319 4.527 -0.000 0.000 0.298 282 F C 2.106 177.793 175.800 -0.189 0.000 1.109 282 F CA 2.032 59.924 58.000 -0.180 0.000 1.212 282 F CB -0.168 38.486 39.000 -0.577 0.000 0.973 282 F HN 0.301 nan 8.300 nan 0.000 0.480 283 K N 0.046 120.249 120.400 -0.329 0.000 2.097 283 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 283 K C 1.633 178.050 176.600 -0.305 0.000 1.050 283 K CA 1.886 57.931 56.287 -0.402 0.000 0.938 283 K CB -0.447 31.964 32.500 -0.148 0.000 0.718 283 K HN 0.286 nan 8.250 nan 0.000 0.442 284 D N -0.478 119.813 120.400 -0.182 0.000 2.224 284 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 284 D C 1.640 177.835 176.300 -0.174 0.000 0.965 284 D CA 1.041 54.958 54.000 -0.139 0.000 0.852 284 D CB -0.087 40.668 40.800 -0.074 0.000 0.947 284 D HN 0.176 nan 8.370 nan 0.000 0.494 285 T N 0.737 115.170 114.554 -0.202 0.000 2.770 285 T HA -0.049 4.301 4.350 -0.000 0.000 0.263 285 T C 1.853 176.368 174.700 -0.308 0.000 1.039 285 T CA 0.468 62.451 62.100 -0.194 0.000 1.142 285 T CB 0.062 68.873 68.868 -0.095 0.000 0.868 285 T HN 0.062 nan 8.240 nan 0.000 0.435 286 I N 1.588 121.871 120.570 -0.477 0.000 2.286 286 I HA -0.079 4.091 4.170 -0.000 0.000 0.245 286 I C 2.621 178.468 176.117 -0.449 0.000 1.104 286 I CA 1.372 62.357 61.300 -0.525 0.000 1.397 286 I CB -1.904 35.660 38.000 -0.727 0.000 1.072 286 I HN 0.228 nan 8.210 nan 0.000 0.417 287 T N 1.032 115.350 114.554 -0.395 0.000 2.788 287 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 287 T C 1.893 176.391 174.700 -0.337 0.000 1.044 287 T CA 1.520 63.407 62.100 -0.355 0.000 1.139 287 T CB -0.572 68.194 68.868 -0.170 0.000 0.867 287 T HN 0.547 nan 8.240 nan 0.000 0.454 288 G N 0.373 109.019 108.800 -0.258 0.000 2.448 288 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 288 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 288 G C 1.509 176.259 174.900 -0.250 0.000 1.135 288 G CA 0.768 45.752 45.100 -0.194 0.000 0.784 288 G HN 0.418 nan 8.290 nan 0.000 0.543 289 Q N 0.196 119.770 119.800 -0.377 0.000 2.083 289 Q HA 0.102 4.442 4.340 -0.000 0.000 0.198 289 Q C 2.449 177.983 176.000 -0.777 0.000 0.969 289 Q CA 0.975 56.445 55.803 -0.555 0.000 0.838 289 Q CB -0.389 28.023 28.738 -0.544 0.000 0.900 289 Q HN 0.471 nan 8.270 nan 0.000 0.436 290 L N -0.152 120.659 121.223 -0.686 0.000 2.046 290 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 290 L C 2.438 178.989 176.870 -0.531 0.000 1.077 290 L CA 1.017 55.408 54.840 -0.749 0.000 0.747 290 L CB -0.826 40.565 42.059 -1.113 0.000 0.896 290 L HN 0.303 nan 8.230 nan 0.000 0.432 291 A N -0.527 122.066 122.820 -0.378 0.000 1.902 291 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 291 A C 2.031 179.566 177.584 -0.081 0.000 1.181 291 A CA 1.619 53.610 52.037 -0.076 0.000 0.623 291 A CB -1.102 17.887 19.000 -0.017 0.000 0.818 291 A HN 0.616 nan 8.150 nan 0.000 0.443 292 W N -0.537 120.598 121.300 -0.275 0.000 2.363 292 W HA -0.211 4.449 4.660 -0.000 0.000 0.296 292 W C 1.813 178.254 176.519 -0.129 0.000 1.212 292 W CA 1.980 59.225 57.345 -0.166 0.000 1.260 292 W CB -0.247 29.108 29.460 -0.176 0.000 1.131 292 W HN 0.457 nan 8.180 nan 0.000 0.530 293 Y N 0.440 120.728 120.300 -0.020 0.000 2.263 293 Y HA -0.177 4.373 4.550 -0.000 0.000 0.292 293 Y C 2.240 178.012 175.900 -0.212 0.000 1.130 293 Y CA 1.357 59.332 58.100 -0.209 0.000 1.179 293 Y CB -1.379 36.642 38.460 -0.731 0.000 0.998 293 Y HN -0.102 nan 8.280 nan 0.000 0.532 294 D N 0.121 120.519 120.400 -0.003 0.000 2.123 294 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 294 D C 1.956 178.119 176.300 -0.228 0.000 0.992 294 D CA 1.469 55.481 54.000 0.020 0.000 0.833 294 D CB -0.107 40.746 40.800 0.089 0.000 0.954 294 D HN 0.312 nan 8.370 nan 0.000 0.455 295 K N -0.920 119.171 120.400 -0.515 0.000 2.076 295 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 295 K C 1.162 177.034 176.600 -1.213 0.000 1.051 295 K CA 0.912 56.599 56.287 -0.999 0.000 0.949 295 K CB 0.063 31.642 32.500 -1.536 0.000 0.726 295 K HN 0.268 nan 8.250 nan 0.000 0.443 296 Y N -0.657 119.222 120.300 -0.701 0.000 2.527 296 Y HA 0.316 4.866 4.550 -0.000 0.000 0.247 296 Y C 0.735 176.406 175.900 -0.381 0.000 1.138 296 Y CA -0.206 57.426 58.100 -0.779 0.000 1.228 296 Y CB 0.892 38.469 38.460 -1.472 0.000 1.252 296 Y HN 0.130 nan 8.280 nan 0.000 0.531 297 G N 0.450 109.186 108.800 -0.106 0.000 2.829 297 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.628 297 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.628 297 G C -0.773 174.222 174.900 0.159 0.000 1.412 297 G CA -0.681 44.456 45.100 0.061 0.000 0.864 297 G HN 0.029 nan 8.290 nan 0.000 0.544 298 V N 1.778 121.708 119.914 0.026 0.000 2.341 298 V HA 0.524 4.644 4.120 -0.000 0.000 0.248 298 V C 0.996 177.147 176.094 0.096 0.000 1.107 298 V CA 1.185 63.413 62.300 -0.118 0.000 1.069 298 V CB 0.097 31.710 31.823 -0.350 0.000 1.177 298 V HN 1.137 nan 8.190 nan 0.000 0.492 299 T N 2.044 116.779 114.554 0.301 0.000 2.916 299 T HA 0.377 4.727 4.350 -0.000 0.000 0.305 299 T C 0.192 175.092 174.700 0.332 0.000 1.119 299 T CA -0.509 61.754 62.100 0.272 0.000 1.008 299 T CB 1.796 70.819 68.868 0.258 0.000 1.129 299 T HN 0.721 nan 8.240 nan 0.000 0.480 300 D N 2.635 123.155 120.400 0.200 0.000 2.363 300 D HA 0.087 4.727 4.640 -0.000 0.000 0.214 300 D C 1.303 177.688 176.300 0.142 0.000 1.093 300 D CA -0.008 54.082 54.000 0.150 0.000 0.837 300 D CB -0.261 40.590 40.800 0.085 0.000 0.948 300 D HN 0.676 nan 8.370 nan 0.000 0.507 301 I N -4.452 116.219 120.570 0.169 0.000 4.082 301 I HA 0.401 4.571 4.170 -0.000 0.000 0.337 301 I C -0.081 176.092 176.117 0.093 0.000 1.352 301 I CA -0.794 60.569 61.300 0.105 0.000 1.097 301 I CB -0.122 37.915 38.000 0.063 0.000 1.048 301 I HN -0.276 nan 8.210 nan 0.000 0.393 302 F N 2.886 122.861 119.950 0.042 0.000 2.494 302 F HA 0.355 4.882 4.527 -0.000 0.000 0.369 302 F C 0.836 176.519 175.800 -0.194 0.000 1.098 302 F CA 0.063 58.001 58.000 -0.105 0.000 1.154 302 F CB 0.602 39.450 39.000 -0.254 0.000 1.103 302 F HN 0.014 nan 8.300 nan 0.000 0.549 303 S N 5.286 120.607 115.700 -0.631 0.000 2.499 303 S HA 0.193 4.662 4.470 -0.000 0.000 0.279 303 S C 0.705 174.966 174.600 -0.566 0.000 1.219 303 S CA -0.618 57.317 58.200 -0.442 0.000 1.062 303 S CB 0.294 63.314 63.200 -0.301 0.000 0.978 303 S HN 0.686 nan 8.310 nan 0.000 0.489 304 H N 4.043 123.079 119.070 -0.057 0.000 2.539 304 H HA 0.288 4.844 4.556 -0.000 0.000 0.269 304 H C 0.045 175.374 175.328 0.000 0.000 0.980 304 H CA 0.127 56.191 56.048 0.026 0.000 1.152 304 H CB 0.062 29.901 29.762 0.129 0.000 1.407 304 H HN 0.377 nan 8.280 nan 0.000 0.564 305 L N 0.799 122.044 121.223 0.037 0.000 2.399 305 L HA 0.175 4.515 4.340 -0.000 0.000 0.266 305 L C 0.718 177.579 176.870 -0.015 0.000 1.114 305 L CA -0.259 54.597 54.840 0.028 0.000 0.804 305 L CB 1.230 43.303 42.059 0.023 0.000 1.146 305 L HN -0.011 nan 8.230 nan 0.000 0.451 306 S N 0.000 115.705 115.700 0.008 0.000 2.498 306 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 306 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 306 S CB 0.000 63.212 63.200 0.021 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517