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 1t8h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPDIFQQEAR GWLRCGAPPF AGAVAGLTTK HGGESKGPFA SLNMGLHVGD DATA SEQUENCE DRTDVVNNRR RLAEWLAFPL ERWVCCEQVH GADIQKVTKS DRGNGAQDFA DATA SEQUENCE TAVPGVDGLY TDEAGVLLAL CFADCVPIYF VAPSAGLVGL AHAGWRGTAG DATA SEQUENCE GIAGHMVWLW QTREHIAPSD IYVAIGPAIG PCCYTVDDRV VDSLRPTLPP DATA SEQUENCE ESPLPWRETS PGQYALDLKE ANRLQLLAAG VPNSHIYVSE RCTSCEEALF DATA SEQUENCE FSHRRDRGTT GRMLAFIGRR EE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 P HA 0.126 nan 4.420 nan 0.000 0.263 2 P C -0.883 176.430 177.300 0.023 0.000 1.168 2 P CA 0.395 63.502 63.100 0.011 0.000 0.759 2 P CB 0.196 31.894 31.700 -0.005 0.000 0.782 3 D N 0.889 121.308 120.400 0.032 0.000 2.382 3 D HA 0.034 4.660 4.640 -0.022 0.000 0.245 3 D C 1.682 178.008 176.300 0.043 0.000 1.120 3 D CA -0.388 53.648 54.000 0.061 0.000 0.890 3 D CB 0.427 41.279 40.800 0.087 0.000 1.201 3 D HN 0.415 nan 8.370 nan 0.000 0.433 4 I N -0.263 120.340 120.570 0.055 0.000 2.567 4 I HA -0.030 4.127 4.170 -0.022 0.000 0.257 4 I C -0.053 175.917 176.117 -0.245 0.000 1.184 4 I CA 0.748 61.995 61.300 -0.090 0.000 1.451 4 I CB -0.310 37.624 38.000 -0.109 0.000 1.089 4 I HN 0.119 nan 8.210 nan 0.000 0.441 5 F N 2.829 122.706 119.950 -0.121 0.000 2.361 5 F HA 0.510 5.023 4.527 -0.024 0.000 0.364 5 F C 0.200 175.946 175.800 -0.089 0.000 1.120 5 F CA -0.477 57.446 58.000 -0.127 0.000 1.102 5 F CB 0.849 39.788 39.000 -0.102 0.000 1.183 5 F HN 0.009 nan 8.300 nan 0.000 0.476 6 Q N 2.363 122.145 119.800 -0.029 0.000 2.342 6 Q HA 0.279 4.606 4.340 -0.022 0.000 0.267 6 Q C -0.624 175.300 176.000 -0.127 0.000 1.038 6 Q CA -1.010 54.755 55.803 -0.064 0.000 0.832 6 Q CB 2.358 31.032 28.738 -0.107 0.000 1.323 6 Q HN 0.626 nan 8.270 nan 0.000 0.448 7 Q N 1.384 121.109 119.800 -0.125 0.000 2.337 7 Q HA 0.027 4.353 4.340 -0.022 0.000 0.270 7 Q C -0.237 175.574 176.000 -0.315 0.000 1.002 7 Q CA 0.427 56.112 55.803 -0.197 0.000 0.888 7 Q CB 0.733 29.383 28.738 -0.147 0.000 1.222 7 Q HN 0.328 nan 8.270 nan 0.000 0.400 8 E N 1.294 121.186 120.200 -0.512 0.000 2.700 8 E HA 0.233 4.569 4.350 -0.022 0.000 0.253 8 E C 0.627 176.969 176.600 -0.431 0.000 1.175 8 E CA 0.238 56.274 56.400 -0.606 0.000 1.010 8 E CB 0.561 29.536 29.700 -1.210 0.000 1.284 8 E HN 0.806 nan 8.360 nan 0.000 0.557 9 A N 0.829 123.438 122.820 -0.351 0.000 1.884 9 A HA -0.190 4.117 4.320 -0.022 0.000 0.219 9 A C 1.334 178.729 177.584 -0.316 0.000 1.197 9 A CA 1.508 53.394 52.037 -0.252 0.000 0.637 9 A CB -0.104 18.795 19.000 -0.169 0.000 0.827 9 A HN 0.276 nan 8.150 nan 0.000 0.450 10 R N -2.194 118.028 120.500 -0.462 0.000 2.751 10 R HA 0.391 4.718 4.340 -0.022 0.000 0.217 10 R C 1.100 177.100 176.300 -0.501 0.000 1.436 10 R CA 0.029 55.713 56.100 -0.693 0.000 1.006 10 R CB -1.001 28.280 30.300 -1.699 0.000 2.065 10 R HN 0.235 nan 8.270 nan 0.000 0.525 11 G N 1.905 110.340 108.800 -0.608 0.000 3.263 11 G HA2 0.098 4.044 3.960 -0.022 0.000 0.246 11 G HA3 0.098 4.044 3.960 -0.022 0.000 0.246 11 G C -0.323 174.839 174.900 0.435 0.000 0.982 11 G CA -0.212 44.922 45.100 0.057 0.000 1.897 11 G HN 0.436 nan 8.290 nan 0.000 0.624 12 W N 0.128 121.463 121.300 0.059 0.000 3.363 12 W HA 0.547 5.195 4.660 -0.021 0.000 0.306 12 W C -1.945 174.668 176.519 0.156 0.000 1.253 12 W CA -1.780 55.697 57.345 0.219 0.000 1.195 12 W CB 0.508 30.221 29.460 0.422 0.000 1.366 12 W HN -0.158 nan 8.180 nan 0.000 0.551 13 L N 3.925 125.376 121.223 0.379 0.000 2.295 13 L HA 0.552 4.879 4.340 -0.022 0.000 0.285 13 L C 0.599 177.625 176.870 0.260 0.000 1.035 13 L CA -0.791 54.155 54.840 0.178 0.000 0.806 13 L CB 1.422 43.662 42.059 0.303 0.000 1.214 13 L HN 0.503 nan 8.230 nan 0.000 0.426 14 R N 2.303 122.738 120.500 -0.109 0.000 2.428 14 R HA 0.320 4.646 4.340 -0.022 0.000 0.294 14 R C -0.656 175.414 176.300 -0.384 0.000 1.000 14 R CA -0.589 55.467 56.100 -0.074 0.000 0.960 14 R CB 1.482 31.643 30.300 -0.231 0.000 1.076 14 R HN 0.762 nan 8.270 nan 0.000 0.475 15 C N 4.576 123.494 119.300 -0.636 0.000 2.520 15 C HA 0.310 4.756 4.460 -0.022 0.000 0.369 15 C C 1.598 176.155 174.990 -0.721 0.000 1.244 15 C CA -0.155 58.100 59.018 -1.272 0.000 1.677 15 C CB -0.952 25.925 27.740 -1.439 0.000 2.324 15 C HN 0.959 nan 8.230 nan 0.000 0.557 16 G N 4.731 113.152 108.800 -0.631 0.000 3.026 16 G HA2 0.365 4.312 3.960 -0.022 0.000 0.208 16 G HA3 0.365 4.312 3.960 -0.022 0.000 0.208 16 G C 0.765 175.450 174.900 -0.359 0.000 1.169 16 G CA 0.565 45.439 45.100 -0.377 0.000 0.788 16 G HN 1.151 nan 8.290 nan 0.000 0.533 17 A N 0.939 123.458 122.820 -0.503 0.000 2.488 17 A HA 0.517 4.823 4.320 -0.022 0.000 0.249 17 A C -0.548 176.815 177.584 -0.368 0.000 1.083 17 A CA -0.899 50.754 52.037 -0.641 0.000 0.768 17 A CB 0.816 19.185 19.000 -1.052 0.000 1.017 17 A HN 0.101 nan 8.150 nan 0.000 0.496 18 P HA -0.177 nan 4.420 nan 0.000 0.216 18 P C -1.381 175.774 177.300 -0.242 0.000 1.157 18 P CA 1.790 64.765 63.100 -0.209 0.000 0.880 18 P CB -0.782 30.833 31.700 -0.143 0.000 0.791 19 P HA -0.114 nan 4.420 nan 0.000 0.223 19 P C 0.700 177.679 177.300 -0.535 0.000 1.144 19 P CA 1.166 63.903 63.100 -0.606 0.000 0.783 19 P CB -0.507 30.625 31.700 -0.947 0.000 0.771 20 F N -1.400 118.390 119.950 -0.266 0.000 2.727 20 F HA 0.309 4.824 4.527 -0.020 0.000 0.302 20 F C 2.132 177.858 175.800 -0.124 0.000 1.097 20 F CA -0.044 57.856 58.000 -0.166 0.000 1.330 20 F CB -0.810 38.063 39.000 -0.211 0.000 1.084 20 F HN -0.131 nan 8.300 nan 0.000 0.578 21 A N 0.268 123.077 122.820 -0.019 0.000 2.076 21 A HA -0.069 4.237 4.320 -0.022 0.000 0.220 21 A C 2.437 180.030 177.584 0.016 0.000 1.160 21 A CA 1.631 53.662 52.037 -0.011 0.000 0.653 21 A CB -1.187 17.783 19.000 -0.050 0.000 0.801 21 A HN 0.381 nan 8.150 nan 0.000 0.455 22 G N -1.701 107.098 108.800 -0.001 0.000 3.088 22 G HA2 0.461 4.407 3.960 -0.022 0.000 0.212 22 G HA3 0.461 4.407 3.960 -0.022 0.000 0.212 22 G C 0.328 175.274 174.900 0.077 0.000 1.173 22 G CA 0.793 45.907 45.100 0.022 0.000 0.779 22 G HN 0.862 nan 8.290 nan 0.000 0.540 23 A N -0.872 122.020 122.820 0.120 0.000 2.485 23 A HA 0.704 5.011 4.320 -0.022 0.000 0.292 23 A C -1.103 176.618 177.584 0.228 0.000 1.147 23 A CA -0.480 51.668 52.037 0.185 0.000 0.750 23 A CB 1.594 20.721 19.000 0.211 0.000 1.331 23 A HN 0.201 nan 8.150 nan 0.000 0.419 24 V N 1.226 121.304 119.914 0.273 0.000 2.353 24 V HA 0.576 4.682 4.120 -0.022 0.000 0.264 24 V C 0.316 176.604 176.094 0.323 0.000 1.049 24 V CA 0.505 62.995 62.300 0.317 0.000 0.896 24 V CB 0.196 32.217 31.823 0.330 0.000 1.025 24 V HN 1.242 nan 8.190 nan 0.000 0.475 25 A N 4.060 127.041 122.820 0.270 0.000 2.427 25 A HA 0.998 5.304 4.320 -0.022 0.000 0.298 25 A C -0.023 177.453 177.584 -0.180 0.000 1.036 25 A CA 0.132 52.193 52.037 0.040 0.000 0.701 25 A CB 1.971 21.002 19.000 0.052 0.000 1.250 25 A HN 1.167 nan 8.150 nan 0.000 0.412 26 G N -0.422 107.951 108.800 -0.713 0.000 2.427 26 G HA2 0.617 4.563 3.960 -0.022 0.000 0.306 26 G HA3 0.617 4.563 3.960 -0.022 0.000 0.306 26 G C -2.351 172.276 174.900 -0.454 0.000 1.280 26 G CA -0.273 44.611 45.100 -0.361 0.000 0.837 26 G HN 1.618 nan 8.290 nan 0.000 0.482 27 L N 0.959 122.264 121.223 0.136 0.000 2.436 27 L HA 0.737 5.063 4.340 -0.022 0.000 0.268 27 L C 0.700 177.864 176.870 0.490 0.000 0.974 27 L CA -0.168 54.812 54.840 0.233 0.000 0.826 27 L CB 2.037 44.170 42.059 0.123 0.000 1.291 27 L HN 1.045 nan 8.230 nan 0.000 0.406 28 T N 0.160 115.036 114.554 0.537 0.000 2.868 28 T HA 0.578 4.914 4.350 -0.022 0.000 0.292 28 T C 0.417 175.373 174.700 0.427 0.000 1.028 28 T CA 0.056 62.496 62.100 0.566 0.000 1.059 28 T CB 0.849 70.022 68.868 0.508 0.000 0.991 28 T HN 0.812 nan 8.240 nan 0.000 0.531 29 T N -1.532 113.216 114.554 0.323 0.000 2.923 29 T HA 0.396 4.733 4.350 -0.022 0.000 0.281 29 T C 1.040 175.732 174.700 -0.013 0.000 0.995 29 T CA -1.039 61.095 62.100 0.057 0.000 0.985 29 T CB 1.210 70.060 68.868 -0.030 0.000 1.114 29 T HN 0.805 nan 8.240 nan 0.000 0.548 30 K N -0.604 119.558 120.400 -0.398 0.000 2.525 30 K HA 0.034 4.341 4.320 -0.022 0.000 0.192 30 K C 0.163 176.484 176.600 -0.466 0.000 1.029 30 K CA 0.159 56.041 56.287 -0.675 0.000 1.029 30 K CB -0.211 31.473 32.500 -1.359 0.000 0.814 30 K HN 0.582 nan 8.250 nan 0.000 0.503 31 H N -0.045 119.049 119.070 0.039 0.000 2.525 31 H HA 0.289 4.838 4.556 -0.012 0.000 0.340 31 H C 0.944 176.422 175.328 0.250 0.000 1.168 31 H CA 0.375 56.489 56.048 0.110 0.000 1.247 31 H CB 1.750 31.538 29.762 0.043 0.000 1.568 31 H HN 0.287 nan 8.280 nan 0.000 0.536 32 G N 0.624 109.650 108.800 0.376 0.000 2.144 32 G HA2 -0.190 3.756 3.960 -0.022 0.000 0.218 32 G HA3 -0.190 3.756 3.960 -0.022 0.000 0.218 32 G C 0.565 175.651 174.900 0.310 0.000 0.988 32 G CA 0.107 45.445 45.100 0.397 0.000 0.659 32 G HN 0.984 nan 8.290 nan 0.000 0.522 33 G N -1.147 107.799 108.800 0.243 0.000 2.795 33 G HA2 0.617 4.564 3.960 -0.022 0.000 0.267 33 G HA3 0.617 4.564 3.960 -0.022 0.000 0.267 33 G C 0.456 175.441 174.900 0.142 0.000 1.362 33 G CA 0.267 45.468 45.100 0.170 0.000 1.048 33 G HN 0.070 nan 8.290 nan 0.000 0.547 34 E N -0.407 119.860 120.200 0.111 0.000 2.511 34 E HA 0.158 4.494 4.350 -0.022 0.000 0.209 34 E C 0.771 177.433 176.600 0.104 0.000 0.986 34 E CA -0.010 56.445 56.400 0.091 0.000 0.974 34 E CB 0.612 30.345 29.700 0.054 0.000 1.030 34 E HN 0.203 nan 8.360 nan 0.000 0.490 35 S N 1.448 117.229 115.700 0.134 0.000 2.593 35 S HA 0.263 4.720 4.470 -0.022 0.000 0.269 35 S C 0.388 175.104 174.600 0.193 0.000 1.334 35 S CA -0.007 58.289 58.200 0.160 0.000 1.015 35 S CB 1.045 64.358 63.200 0.189 0.000 0.912 35 S HN 0.017 nan 8.310 nan 0.000 0.541 36 K N 0.320 120.848 120.400 0.212 0.000 2.352 36 K HA 0.712 5.018 4.320 -0.022 0.000 0.240 36 K C 0.850 177.559 176.600 0.181 0.000 1.017 36 K CA -0.614 55.780 56.287 0.179 0.000 0.851 36 K CB 1.172 33.752 32.500 0.134 0.000 1.261 36 K HN 0.758 nan 8.250 nan 0.000 0.451 37 G N 1.544 110.404 108.800 0.099 0.000 2.583 37 G HA2 -0.278 3.669 3.960 -0.022 0.000 0.292 37 G HA3 -0.278 3.669 3.960 -0.022 0.000 0.292 37 G C -1.345 173.522 174.900 -0.054 0.000 1.203 37 G CA 0.213 45.323 45.100 0.017 0.000 0.987 37 G HN 0.578 nan 8.290 nan 0.000 0.554 38 P HA 0.088 nan 4.420 nan 0.000 0.230 38 P C 1.281 178.379 177.300 -0.336 0.000 1.158 38 P CA 1.420 64.304 63.100 -0.359 0.000 0.769 38 P CB -0.196 31.151 31.700 -0.587 0.000 0.807 39 F N 0.118 120.098 119.950 0.050 0.000 2.765 39 F HA 0.335 4.848 4.527 -0.022 0.000 0.302 39 F C 1.486 177.409 175.800 0.205 0.000 1.111 39 F CA -0.695 57.305 58.000 0.000 0.000 1.359 39 F CB -0.360 38.607 39.000 -0.055 0.000 1.097 39 F HN -0.162 nan 8.300 nan 0.000 0.577 40 A N 0.776 123.808 122.820 0.354 0.000 2.524 40 A HA 0.300 4.607 4.320 -0.022 0.000 0.250 40 A C 1.179 178.982 177.584 0.365 0.000 1.078 40 A CA 0.668 52.896 52.037 0.319 0.000 0.761 40 A CB 0.042 19.164 19.000 0.205 0.000 1.012 40 A HN 0.394 nan 8.150 nan 0.000 0.500 41 S N 1.655 117.537 115.700 0.303 0.000 2.663 41 S HA 0.103 4.559 4.470 -0.022 0.000 0.247 41 S C 0.464 175.246 174.600 0.304 0.000 1.074 41 S CA 0.060 58.431 58.200 0.284 0.000 0.955 41 S CB -0.222 63.111 63.200 0.222 0.000 0.901 41 S HN 0.639 nan 8.310 nan 0.000 0.505 42 L N 3.996 125.426 121.223 0.346 0.000 2.796 42 L HA 0.499 4.825 4.340 -0.022 0.000 0.235 42 L C -0.202 176.927 176.870 0.431 0.000 1.344 42 L CA -0.264 54.772 54.840 0.325 0.000 1.245 42 L CB -0.743 41.496 42.059 0.301 0.000 1.556 42 L HN 0.288 nan 8.230 nan 0.000 0.423 43 N N 0.763 119.663 118.700 0.333 0.000 2.452 43 N HA 0.018 4.744 4.740 -0.022 0.000 0.266 43 N C 0.724 176.296 175.510 0.103 0.000 1.175 43 N CA 0.274 53.397 53.050 0.121 0.000 0.945 43 N CB 0.680 39.130 38.487 -0.061 0.000 1.063 43 N HN 0.252 nan 8.380 nan 0.000 0.472 44 M N 1.572 121.254 119.600 0.137 0.000 2.441 44 M HA 0.257 4.724 4.480 -0.022 0.000 0.244 44 M C 0.821 177.172 176.300 0.086 0.000 1.122 44 M CA -0.011 55.372 55.300 0.139 0.000 1.041 44 M CB -0.584 32.143 32.600 0.212 0.000 1.438 44 M HN 0.517 nan 8.290 nan 0.000 0.484 45 G N 0.705 109.531 108.800 0.043 0.000 2.353 45 G HA2 0.484 4.430 3.960 -0.022 0.000 0.284 45 G HA3 0.484 4.430 3.960 -0.022 0.000 0.284 45 G C 0.535 175.459 174.900 0.040 0.000 1.172 45 G CA -0.473 44.673 45.100 0.077 0.000 0.854 45 G HN 0.332 nan 8.290 nan 0.000 0.485 46 L N 1.512 122.773 121.223 0.063 0.000 2.592 46 L HA 0.170 4.497 4.340 -0.022 0.000 0.227 46 L C 1.542 178.399 176.870 -0.022 0.000 1.127 46 L CA 0.272 55.136 54.840 0.041 0.000 0.884 46 L CB -0.046 42.089 42.059 0.127 0.000 1.065 46 L HN 0.919 nan 8.230 nan 0.000 0.457 47 H N -2.247 116.628 119.070 -0.325 0.000 2.486 47 H HA 0.279 4.821 4.556 -0.023 0.000 0.284 47 H C 0.821 175.945 175.328 -0.341 0.000 1.103 47 H CA -0.064 55.660 56.048 -0.541 0.000 1.089 47 H CB 0.218 29.636 29.762 -0.573 0.000 1.603 47 H HN 0.103 nan 8.280 nan 0.000 0.557 48 V N -2.812 116.902 119.914 -0.333 0.000 3.214 48 V HA 0.569 4.675 4.120 -0.022 0.000 0.330 48 V C 1.344 177.335 176.094 -0.173 0.000 1.403 48 V CA 0.118 62.242 62.300 -0.293 0.000 1.143 48 V CB 0.197 31.893 31.823 -0.210 0.000 1.098 48 V HN 0.605 nan 8.190 nan 0.000 0.463 49 G N 0.421 109.094 108.800 -0.211 0.000 2.143 49 G HA2 -0.268 3.679 3.960 -0.022 0.000 0.249 49 G HA3 -0.268 3.679 3.960 -0.022 0.000 0.249 49 G C 0.000 174.732 174.900 -0.281 0.000 0.981 49 G CA 0.426 45.449 45.100 -0.129 0.000 0.665 49 G HN 0.730 nan 8.290 nan 0.000 0.528 50 D N 0.226 120.215 120.400 -0.684 0.000 2.411 50 D HA 0.438 5.064 4.640 -0.022 0.000 0.251 50 D C 0.341 176.445 176.300 -0.326 0.000 1.201 50 D CA -0.330 53.141 54.000 -0.883 0.000 0.996 50 D CB 0.791 40.820 40.800 -1.286 0.000 1.101 50 D HN 0.140 nan 8.370 nan 0.000 0.504 51 D N -0.363 119.917 120.400 -0.200 0.000 2.383 51 D HA 0.055 4.682 4.640 -0.022 0.000 0.252 51 D C 1.185 177.434 176.300 -0.086 0.000 1.166 51 D CA -0.047 53.901 54.000 -0.086 0.000 0.879 51 D CB 0.644 41.425 40.800 -0.032 0.000 1.164 51 D HN 0.295 nan 8.370 nan 0.000 0.462 52 R N 2.306 122.774 120.500 -0.053 0.000 2.120 52 R HA -0.134 4.192 4.340 -0.022 0.000 0.234 52 R C 1.292 177.569 176.300 -0.038 0.000 1.123 52 R CA 1.564 57.642 56.100 -0.037 0.000 0.975 52 R CB -0.067 30.229 30.300 -0.008 0.000 0.866 52 R HN 0.516 nan 8.270 nan 0.000 0.446 53 T N 1.046 115.580 114.554 -0.033 0.000 2.777 53 T HA -0.106 4.231 4.350 -0.022 0.000 0.266 53 T C 1.055 175.736 174.700 -0.033 0.000 1.040 53 T CA 1.489 63.570 62.100 -0.032 0.000 1.141 53 T CB -0.283 68.572 68.868 -0.022 0.000 0.868 53 T HN 0.322 nan 8.240 nan 0.000 0.444 54 D N 0.858 121.242 120.400 -0.026 0.000 2.097 54 D HA -0.064 4.562 4.640 -0.022 0.000 0.195 54 D C 2.282 178.568 176.300 -0.024 0.000 0.989 54 D CA 0.746 54.737 54.000 -0.015 0.000 0.827 54 D CB -0.582 40.217 40.800 -0.002 0.000 0.966 54 D HN 0.189 nan 8.370 nan 0.000 0.456 55 V N 0.705 120.592 119.914 -0.045 0.000 2.343 55 V HA -0.186 3.921 4.120 -0.022 0.000 0.247 55 V C 2.630 178.698 176.094 -0.042 0.000 1.051 55 V CA 0.963 63.239 62.300 -0.040 0.000 1.036 55 V CB -0.369 31.419 31.823 -0.059 0.000 0.654 55 V HN 0.056 nan 8.190 nan 0.000 0.451 56 V N 0.497 120.376 119.914 -0.060 0.000 2.427 56 V HA -0.194 3.912 4.120 -0.022 0.000 0.248 56 V C 2.303 178.331 176.094 -0.111 0.000 1.051 56 V CA 1.844 64.087 62.300 -0.095 0.000 1.048 56 V CB -0.773 30.994 31.823 -0.095 0.000 0.666 56 V HN 0.561 nan 8.190 nan 0.000 0.456 57 N N 0.669 119.322 118.700 -0.079 0.000 2.188 57 N HA -0.108 4.619 4.740 -0.022 0.000 0.184 57 N C 1.663 177.115 175.510 -0.096 0.000 1.018 57 N CA 1.120 54.121 53.050 -0.082 0.000 0.858 57 N CB -0.441 38.017 38.487 -0.048 0.000 0.989 57 N HN 0.475 nan 8.380 nan 0.000 0.426 58 N N 1.266 119.928 118.700 -0.063 0.000 2.084 58 N HA -0.088 4.638 4.740 -0.022 0.000 0.190 58 N C 1.711 177.162 175.510 -0.097 0.000 1.030 58 N CA 0.815 53.829 53.050 -0.060 0.000 0.849 58 N CB -0.257 38.244 38.487 0.023 0.000 1.012 58 N HN 0.331 nan 8.380 nan 0.000 0.423 59 R N 0.582 121.040 120.500 -0.071 0.000 2.096 59 R HA 0.071 4.398 4.340 -0.022 0.000 0.235 59 R C 2.085 178.242 176.300 -0.239 0.000 1.127 59 R CA 0.726 56.782 56.100 -0.074 0.000 0.968 59 R CB -0.024 30.152 30.300 -0.206 0.000 0.861 59 R HN 0.169 nan 8.270 nan 0.000 0.440 60 R N 0.534 120.879 120.500 -0.259 0.000 2.096 60 R HA -0.101 4.225 4.340 -0.022 0.000 0.235 60 R C 2.164 178.313 176.300 -0.251 0.000 1.127 60 R CA 1.126 57.074 56.100 -0.252 0.000 0.968 60 R CB -0.397 29.789 30.300 -0.191 0.000 0.861 60 R HN 0.129 nan 8.270 nan 0.000 0.440 61 R N 0.960 121.275 120.500 -0.310 0.000 2.073 61 R HA -0.125 4.202 4.340 -0.022 0.000 0.234 61 R C 2.248 178.028 176.300 -0.866 0.000 1.134 61 R CA 1.185 56.960 56.100 -0.542 0.000 0.952 61 R CB -0.646 29.315 30.300 -0.564 0.000 0.850 61 R HN 0.127 nan 8.270 nan 0.000 0.433 62 L N 0.214 121.056 121.223 -0.634 0.000 2.046 62 L HA 0.022 4.349 4.340 -0.022 0.000 0.208 62 L C 2.118 178.888 176.870 -0.167 0.000 1.077 62 L CA 2.175 56.735 54.840 -0.467 0.000 0.747 62 L CB -0.845 41.117 42.059 -0.161 0.000 0.896 62 L HN 0.273 nan 8.230 nan 0.000 0.432 63 A N -0.783 122.049 122.820 0.021 0.000 1.978 63 A HA -0.286 4.021 4.320 -0.022 0.000 0.220 63 A C 2.325 179.939 177.584 0.049 0.000 1.170 63 A CA 1.886 54.009 52.037 0.143 0.000 0.636 63 A CB -0.705 18.298 19.000 0.005 0.000 0.810 63 A HN 0.670 nan 8.150 nan 0.000 0.448 64 E N -1.216 118.950 120.200 -0.056 0.000 2.072 64 E HA -0.192 4.145 4.350 -0.022 0.000 0.190 64 E C 1.743 178.447 176.600 0.174 0.000 0.982 64 E CA 1.168 57.577 56.400 0.015 0.000 0.803 64 E CB -0.229 29.444 29.700 -0.045 0.000 0.755 64 E HN 0.750 nan 8.360 nan 0.000 0.453 65 W N 0.716 122.047 121.300 0.052 0.000 2.363 65 W HA -0.053 4.594 4.660 -0.021 0.000 0.296 65 W C 1.996 178.550 176.519 0.060 0.000 1.212 65 W CA 0.520 57.920 57.345 0.091 0.000 1.260 65 W CB -0.669 28.862 29.460 0.119 0.000 1.131 65 W HN 0.184 nan 8.180 nan 0.000 0.530 66 L N 0.330 121.644 121.223 0.152 0.000 2.509 66 L HA 0.239 4.566 4.340 -0.022 0.000 0.222 66 L C 1.522 178.497 176.870 0.175 0.000 1.123 66 L CA 0.566 55.441 54.840 0.058 0.000 0.856 66 L CB -0.949 40.992 42.059 -0.197 0.000 0.985 66 L HN -0.055 nan 8.230 nan 0.000 0.456 67 A N 0.561 123.480 122.820 0.165 0.000 2.745 67 A HA -0.278 4.029 4.320 -0.022 0.000 0.296 67 A C 0.040 177.698 177.584 0.122 0.000 1.500 67 A CA 0.814 52.924 52.037 0.122 0.000 0.766 67 A CB -2.384 16.673 19.000 0.096 0.000 1.030 67 A HN 0.431 nan 8.150 nan 0.000 0.489 68 F N -0.351 119.635 119.950 0.059 0.000 2.824 68 F HA 0.442 4.956 4.527 -0.023 0.000 0.375 68 F C -2.368 173.546 175.800 0.190 0.000 1.190 68 F CA -2.219 55.842 58.000 0.102 0.000 1.180 68 F CB 1.637 40.669 39.000 0.054 0.000 1.477 68 F HN 0.069 nan 8.300 nan 0.000 0.542 69 P HA -0.163 nan 4.420 nan 0.000 0.264 69 P C 0.689 178.009 177.300 0.032 0.000 1.173 69 P CA 0.258 63.427 63.100 0.114 0.000 0.761 69 P CB 0.680 32.403 31.700 0.039 0.000 0.794 70 L N 3.814 124.813 121.223 -0.374 0.000 2.191 70 L HA -0.160 4.166 4.340 -0.022 0.000 0.212 70 L C 1.548 178.107 176.870 -0.518 0.000 1.103 70 L CA 1.950 56.188 54.840 -1.003 0.000 0.769 70 L CB -1.077 40.453 42.059 -0.882 0.000 0.908 70 L HN 0.274 nan 8.230 nan 0.000 0.438 71 E N -0.370 119.704 120.200 -0.210 0.000 2.409 71 E HA -0.092 4.244 4.350 -0.022 0.000 0.198 71 E C 1.719 178.342 176.600 0.038 0.000 1.024 71 E CA 0.661 57.011 56.400 -0.083 0.000 0.861 71 E CB -0.109 29.559 29.700 -0.053 0.000 0.788 71 E HN 0.467 nan 8.360 nan 0.000 0.521 72 R N -0.769 119.830 120.500 0.164 0.000 2.393 72 R HA 0.094 4.421 4.340 -0.022 0.000 0.244 72 R C -0.431 176.119 176.300 0.417 0.000 0.920 72 R CA -0.327 55.958 56.100 0.309 0.000 1.076 72 R CB 0.340 30.902 30.300 0.437 0.000 1.119 72 R HN 0.056 nan 8.270 nan 0.000 0.524 73 W N 0.714 122.033 121.300 0.032 0.000 2.237 73 W HA 0.347 4.992 4.660 -0.024 0.000 0.335 73 W C 0.014 176.525 176.519 -0.013 0.000 1.230 73 W CA -0.809 56.524 57.345 -0.020 0.000 1.253 73 W CB 0.595 30.026 29.460 -0.048 0.000 1.129 73 W HN -0.371 nan 8.180 nan 0.000 0.590 74 V N 2.868 122.898 119.914 0.195 0.000 2.577 74 V HA 0.430 4.537 4.120 -0.022 0.000 0.303 74 V C -0.403 175.736 176.094 0.075 0.000 1.042 74 V CA -0.946 61.418 62.300 0.107 0.000 0.872 74 V CB 1.253 33.112 31.823 0.061 0.000 0.998 74 V HN 0.635 nan 8.190 nan 0.000 0.423 75 C N 3.535 122.870 119.300 0.059 0.000 2.719 75 C HA 0.897 5.344 4.460 -0.022 0.000 0.327 75 C C 0.459 175.441 174.990 -0.014 0.000 1.238 75 C CA -0.802 58.227 59.018 0.018 0.000 1.727 75 C CB 1.270 29.024 27.740 0.023 0.000 2.256 75 C HN 1.138 nan 8.230 nan 0.000 0.489 76 C N -0.292 118.977 119.300 -0.053 0.000 2.913 76 C HA 0.580 5.026 4.460 -0.022 0.000 0.322 76 C C 1.379 176.309 174.990 -0.101 0.000 1.292 76 C CA -0.448 58.535 59.018 -0.058 0.000 1.649 76 C CB 0.886 28.597 27.740 -0.047 0.000 2.139 76 C HN 1.027 nan 8.230 nan 0.000 0.475 77 E N -0.117 120.039 120.200 -0.073 0.000 2.110 77 E HA -0.129 4.207 4.350 -0.022 0.000 0.193 77 E C 0.082 176.594 176.600 -0.146 0.000 0.988 77 E CA 1.260 57.614 56.400 -0.078 0.000 0.804 77 E CB -0.129 29.557 29.700 -0.023 0.000 0.745 77 E HN 0.779 nan 8.360 nan 0.000 0.458 78 Q N -0.763 118.933 119.800 -0.172 0.000 2.444 78 Q HA -0.134 4.193 4.340 -0.022 0.000 0.343 78 Q C 0.279 176.181 176.000 -0.163 0.000 1.458 78 Q CA 0.379 56.011 55.803 -0.284 0.000 0.903 78 Q CB -1.774 26.614 28.738 -0.583 0.000 1.127 78 Q HN 0.363 nan 8.270 nan 0.000 0.344 79 V N -2.715 117.165 119.914 -0.057 0.000 3.577 79 V HA 0.076 4.183 4.120 -0.022 0.000 0.294 79 V C 0.828 176.988 176.094 0.110 0.000 1.317 79 V CA 0.783 63.100 62.300 0.028 0.000 1.169 79 V CB -0.274 31.558 31.823 0.016 0.000 1.011 79 V HN 0.822 nan 8.190 nan 0.000 0.426 80 H N -0.451 118.631 119.070 0.020 0.000 2.862 80 H HA -0.149 4.393 4.556 -0.023 0.000 0.290 80 H C 0.929 176.202 175.328 -0.092 0.000 1.211 80 H CA 0.819 56.856 56.048 -0.017 0.000 1.140 80 H CB -1.229 28.478 29.762 -0.092 0.000 1.341 80 H HN 0.762 nan 8.280 nan 0.000 0.392 81 G N -1.026 107.778 108.800 0.007 0.000 2.828 81 G HA2 0.649 4.595 3.960 -0.022 0.000 0.244 81 G HA3 0.649 4.595 3.960 -0.022 0.000 0.244 81 G C 0.391 175.282 174.900 -0.015 0.000 1.365 81 G CA 0.051 45.138 45.100 -0.022 0.000 1.041 81 G HN 0.273 nan 8.290 nan 0.000 0.560 82 A N -0.559 122.255 122.820 -0.009 0.000 2.589 82 A HA 0.404 4.711 4.320 -0.022 0.000 0.283 82 A C 0.141 177.797 177.584 0.120 0.000 1.187 82 A CA -0.180 51.874 52.037 0.029 0.000 0.957 82 A CB 0.074 19.058 19.000 -0.026 0.000 1.175 82 A HN 0.439 nan 8.150 nan 0.000 0.532 83 D N 0.004 120.466 120.400 0.102 0.000 2.283 83 D HA 0.549 5.175 4.640 -0.022 0.000 0.248 83 D C -0.486 175.910 176.300 0.161 0.000 1.072 83 D CA 0.498 54.602 54.000 0.173 0.000 0.929 83 D CB 1.658 42.518 40.800 0.099 0.000 1.182 83 D HN 0.245 nan 8.370 nan 0.000 0.433 84 I N 0.780 121.453 120.570 0.171 0.000 2.769 84 I HA 0.218 4.375 4.170 -0.022 0.000 0.298 84 I C -0.478 175.699 176.117 0.099 0.000 1.128 84 I CA -0.680 60.677 61.300 0.095 0.000 1.031 84 I CB 2.631 40.637 38.000 0.009 0.000 1.235 84 I HN 0.128 nan 8.210 nan 0.000 0.423 85 Q N 4.771 124.607 119.800 0.059 0.000 2.372 85 Q HA 0.404 4.730 4.340 -0.022 0.000 0.273 85 Q C -1.242 174.638 176.000 -0.199 0.000 1.078 85 Q CA -0.925 54.867 55.803 -0.019 0.000 0.806 85 Q CB 2.564 31.290 28.738 -0.020 0.000 1.332 85 Q HN 0.522 nan 8.270 nan 0.000 0.435 86 K N 2.642 122.801 120.400 -0.401 0.000 2.249 86 K HA 0.434 4.741 4.320 -0.022 0.000 0.280 86 K C -0.734 175.642 176.600 -0.373 0.000 1.033 86 K CA -0.423 55.376 56.287 -0.814 0.000 0.946 86 K CB 0.786 32.803 32.500 -0.805 0.000 1.005 86 K HN 0.464 nan 8.250 nan 0.000 0.469 87 V N 0.178 119.908 119.914 -0.307 0.000 3.074 87 V HA 0.728 4.835 4.120 -0.022 0.000 0.314 87 V C -0.370 175.664 176.094 -0.100 0.000 1.117 87 V CA -0.499 61.715 62.300 -0.143 0.000 1.014 87 V CB 1.460 33.238 31.823 -0.076 0.000 1.057 87 V HN 1.016 nan 8.190 nan 0.000 0.438 88 T N -0.915 113.608 114.554 -0.051 0.000 2.669 88 T HA 0.454 4.791 4.350 -0.022 0.000 0.283 88 T C 0.767 175.470 174.700 0.005 0.000 1.019 88 T CA -0.133 61.953 62.100 -0.024 0.000 1.039 88 T CB 1.628 70.478 68.868 -0.029 0.000 1.374 88 T HN 1.067 nan 8.240 nan 0.000 0.523 89 K N 0.439 120.849 120.400 0.016 0.000 2.281 89 K HA -0.090 4.217 4.320 -0.022 0.000 0.203 89 K C 2.008 178.619 176.600 0.020 0.000 1.046 89 K CA 1.937 58.242 56.287 0.029 0.000 0.938 89 K CB -0.538 31.977 32.500 0.026 0.000 0.737 89 K HN 0.527 nan 8.250 nan 0.000 0.458 90 S N 0.484 116.187 115.700 0.006 0.000 2.515 90 S HA -0.069 4.387 4.470 -0.022 0.000 0.231 90 S C 0.961 175.561 174.600 0.000 0.000 0.987 90 S CA 0.749 58.949 58.200 0.000 0.000 0.936 90 S CB -0.051 63.145 63.200 -0.007 0.000 0.766 90 S HN 0.334 nan 8.310 nan 0.000 0.528 91 D N 0.945 121.348 120.400 0.004 0.000 2.349 91 D HA 0.127 4.753 4.640 -0.022 0.000 0.214 91 D C 0.272 176.587 176.300 0.024 0.000 1.063 91 D CA -0.073 53.930 54.000 0.006 0.000 0.847 91 D CB 0.087 40.885 40.800 -0.003 0.000 0.933 91 D HN 0.423 nan 8.370 nan 0.000 0.513 92 R N 0.263 120.786 120.500 0.038 0.000 2.566 92 R HA 0.172 4.498 4.340 -0.022 0.000 0.273 92 R C 1.379 177.704 176.300 0.042 0.000 0.981 92 R CA 1.153 57.291 56.100 0.063 0.000 1.091 92 R CB 0.204 30.546 30.300 0.070 0.000 0.924 92 R HN 0.183 nan 8.270 nan 0.000 0.411 93 G N 1.934 110.767 108.800 0.055 0.000 2.253 93 G HA2 -0.286 3.661 3.960 -0.022 0.000 0.251 93 G HA3 -0.286 3.661 3.960 -0.022 0.000 0.251 93 G C -0.163 174.741 174.900 0.007 0.000 0.998 93 G CA -0.168 44.939 45.100 0.012 0.000 0.621 93 G HN 0.608 nan 8.290 nan 0.000 0.524 94 N N 1.548 120.259 118.700 0.018 0.000 2.434 94 N HA 0.422 5.148 4.740 -0.022 0.000 0.268 94 N C 1.366 176.884 175.510 0.014 0.000 1.256 94 N CA 1.580 54.632 53.050 0.004 0.000 0.914 94 N CB 0.580 39.068 38.487 0.002 0.000 1.088 94 N HN 1.482 nan 8.380 nan 0.000 0.478 95 G N 1.083 109.880 108.800 -0.005 0.000 2.155 95 G HA2 -0.339 3.608 3.960 -0.022 0.000 0.257 95 G HA3 -0.339 3.608 3.960 -0.022 0.000 0.257 95 G C 1.047 175.966 174.900 0.031 0.000 0.983 95 G CA 0.639 45.744 45.100 0.009 0.000 0.676 95 G HN 0.742 nan 8.290 nan 0.000 0.528 96 A N -0.890 121.940 122.820 0.015 0.000 1.929 96 A HA 0.236 4.542 4.320 -0.022 0.000 0.216 96 A C 2.139 179.676 177.584 -0.079 0.000 1.176 96 A CA 2.158 54.192 52.037 -0.005 0.000 0.628 96 A CB -0.095 18.866 19.000 -0.066 0.000 0.816 96 A HN 0.588 nan 8.150 nan 0.000 0.444 97 Q N -2.188 117.564 119.800 -0.081 0.000 2.288 97 Q HA 0.104 4.430 4.340 -0.022 0.000 0.256 97 Q C -0.841 175.123 176.000 -0.060 0.000 0.835 97 Q CA 0.045 55.795 55.803 -0.088 0.000 0.958 97 Q CB 0.974 29.643 28.738 -0.114 0.000 1.125 97 Q HN 0.462 nan 8.270 nan 0.000 0.513 98 D N -0.013 120.344 120.400 -0.071 0.000 2.505 98 D HA 0.082 4.709 4.640 -0.022 0.000 0.250 98 D C 0.427 176.651 176.300 -0.128 0.000 1.164 98 D CA -0.709 53.213 54.000 -0.130 0.000 0.870 98 D CB 0.887 41.580 40.800 -0.178 0.000 1.160 98 D HN 0.016 nan 8.370 nan 0.000 0.549 99 F N 3.274 123.191 119.950 -0.056 0.000 2.250 99 F HA -0.014 4.499 4.527 -0.022 0.000 0.301 99 F C 1.716 177.482 175.800 -0.056 0.000 1.077 99 F CA 1.079 59.037 58.000 -0.069 0.000 1.348 99 F CB -0.826 38.133 39.000 -0.069 0.000 1.040 99 F HN 0.316 nan 8.300 nan 0.000 0.509 100 A N 0.504 122.887 122.820 -0.729 0.000 2.125 100 A HA -0.097 4.210 4.320 -0.022 0.000 0.219 100 A C 2.086 179.568 177.584 -0.171 0.000 1.156 100 A CA 1.730 53.512 52.037 -0.426 0.000 0.671 100 A CB -1.490 17.178 19.000 -0.553 0.000 0.794 100 A HN 0.587 nan 8.150 nan 0.000 0.459 101 T N -3.019 111.450 114.554 -0.142 0.000 3.163 101 T HA 0.595 4.932 4.350 -0.022 0.000 0.252 101 T C 0.649 175.326 174.700 -0.038 0.000 1.056 101 T CA 0.328 62.380 62.100 -0.079 0.000 0.947 101 T CB -0.357 68.464 68.868 -0.079 0.000 1.016 101 T HN 0.543 nan 8.240 nan 0.000 0.554 102 A N 1.366 124.176 122.820 -0.017 0.000 2.406 102 A HA 0.547 4.853 4.320 -0.022 0.000 0.243 102 A C 0.526 178.106 177.584 -0.008 0.000 1.082 102 A CA -0.524 51.511 52.037 -0.004 0.000 0.786 102 A CB 0.091 19.093 19.000 0.004 0.000 1.029 102 A HN 0.397 nan 8.150 nan 0.000 0.495 103 V N 4.296 124.204 119.914 -0.010 0.000 2.475 103 V HA 0.099 4.206 4.120 -0.022 0.000 0.292 103 V C -1.568 174.521 176.094 -0.009 0.000 1.003 103 V CA -0.374 61.920 62.300 -0.011 0.000 1.120 103 V CB -0.111 31.705 31.823 -0.012 0.000 0.937 103 V HN 0.829 nan 8.190 nan 0.000 0.476 104 P HA 0.220 nan 4.420 nan 0.000 0.277 104 P C 0.761 178.063 177.300 0.003 0.000 1.240 104 P CA 0.623 63.724 63.100 0.001 0.000 0.798 104 P CB 1.211 32.913 31.700 0.005 0.000 0.979 105 G N 0.757 109.559 108.800 0.003 0.000 2.233 105 G HA2 -0.162 3.784 3.960 -0.022 0.000 0.270 105 G HA3 -0.162 3.784 3.960 -0.022 0.000 0.270 105 G C 0.048 174.954 174.900 0.010 0.000 1.011 105 G CA 0.470 45.573 45.100 0.006 0.000 0.762 105 G HN 0.768 nan 8.290 nan 0.000 0.511 106 V N -4.775 115.141 119.914 0.003 0.000 3.074 106 V HA 0.907 5.014 4.120 -0.022 0.000 0.314 106 V C 0.084 176.176 176.094 -0.004 0.000 1.117 106 V CA -0.359 61.950 62.300 0.016 0.000 1.014 106 V CB 2.280 34.119 31.823 0.027 0.000 1.057 106 V HN -0.035 nan 8.190 nan 0.000 0.438 107 D N 0.843 121.255 120.400 0.021 0.000 2.540 107 D HA 0.542 5.169 4.640 -0.022 0.000 0.229 107 D C 0.299 176.637 176.300 0.063 0.000 1.250 107 D CA 0.728 54.743 54.000 0.026 0.000 0.817 107 D CB 1.105 41.948 40.800 0.072 0.000 1.060 107 D HN 1.151 nan 8.370 nan 0.000 0.508 108 G N 0.200 109.035 108.800 0.058 0.000 2.742 108 G HA2 0.647 4.594 3.960 -0.022 0.000 0.296 108 G HA3 0.647 4.594 3.960 -0.022 0.000 0.296 108 G C -1.531 173.416 174.900 0.078 0.000 1.436 108 G CA -0.556 44.589 45.100 0.075 0.000 0.928 108 G HN 0.029 nan 8.290 nan 0.000 0.520 109 L N 0.483 121.769 121.223 0.106 0.000 2.376 109 L HA 0.776 5.103 4.340 -0.022 0.000 0.258 109 L C -0.979 176.043 176.870 0.254 0.000 1.013 109 L CA -1.290 53.618 54.840 0.114 0.000 0.822 109 L CB 2.689 44.783 42.059 0.059 0.000 1.388 109 L HN 0.814 nan 8.230 nan 0.000 0.413 110 Y N -1.101 119.269 120.300 0.117 0.000 2.581 110 Y HA 0.795 5.331 4.550 -0.023 0.000 0.337 110 Y C -0.987 174.977 175.900 0.106 0.000 1.108 110 Y CA -0.860 57.360 58.100 0.200 0.000 1.033 110 Y CB 2.101 40.811 38.460 0.418 0.000 1.318 110 Y HN 0.486 nan 8.280 nan 0.000 0.459 111 T N 1.314 116.007 114.554 0.232 0.000 2.894 111 T HA 0.318 4.654 4.350 -0.022 0.000 0.309 111 T C -1.150 173.591 174.700 0.068 0.000 1.208 111 T CA -0.235 61.901 62.100 0.059 0.000 1.016 111 T CB 1.260 70.154 68.868 0.043 0.000 1.192 111 T HN 0.920 nan 8.240 nan 0.000 0.491 112 D N 1.733 122.136 120.400 0.005 0.000 2.440 112 D HA 0.219 4.845 4.640 -0.022 0.000 0.216 112 D C 0.178 176.476 176.300 -0.003 0.000 1.150 112 D CA -0.194 53.789 54.000 -0.029 0.000 0.832 112 D CB 0.375 41.131 40.800 -0.073 0.000 0.992 112 D HN 0.612 nan 8.370 nan 0.000 0.502 113 E N 0.125 120.337 120.200 0.021 0.000 2.222 113 E HA 0.672 5.009 4.350 -0.022 0.000 0.267 113 E C -0.581 176.061 176.600 0.071 0.000 0.963 113 E CA -1.234 55.186 56.400 0.034 0.000 0.837 113 E CB 1.954 31.672 29.700 0.029 0.000 1.183 113 E HN 0.180 nan 8.360 nan 0.000 0.403 114 A N 0.227 123.090 122.820 0.071 0.000 2.264 114 A HA 0.609 4.915 4.320 -0.022 0.000 0.304 114 A C 0.884 178.545 177.584 0.127 0.000 1.100 114 A CA 0.216 52.317 52.037 0.106 0.000 0.839 114 A CB 0.237 19.278 19.000 0.067 0.000 1.121 114 A HN 0.803 nan 8.150 nan 0.000 0.496 115 G N -1.415 107.499 108.800 0.191 0.000 2.143 115 G HA2 -0.075 3.872 3.960 -0.022 0.000 0.248 115 G HA3 -0.075 3.872 3.960 -0.022 0.000 0.248 115 G C -0.097 175.018 174.900 0.358 0.000 0.991 115 G CA 0.293 45.501 45.100 0.180 0.000 0.689 115 G HN 1.489 nan 8.290 nan 0.000 0.522 116 V N 0.568 120.714 119.914 0.386 0.000 2.443 116 V HA 0.634 4.741 4.120 -0.022 0.000 0.293 116 V C -0.138 176.036 176.094 0.133 0.000 1.021 116 V CA -0.881 61.574 62.300 0.259 0.000 0.848 116 V CB 1.733 33.641 31.823 0.141 0.000 0.998 116 V HN 0.381 nan 8.190 nan 0.000 0.424 117 L N 6.714 127.911 121.223 -0.044 0.000 2.262 117 L HA 0.553 4.880 4.340 -0.022 0.000 0.288 117 L C -0.318 176.422 176.870 -0.216 0.000 1.035 117 L CA 0.134 54.724 54.840 -0.416 0.000 0.820 117 L CB 0.913 42.352 42.059 -1.033 0.000 1.204 117 L HN 0.518 nan 8.230 nan 0.000 0.424 118 L N 5.516 126.675 121.223 -0.107 0.000 2.367 118 L HA 0.571 4.897 4.340 -0.022 0.000 0.275 118 L C 0.281 177.103 176.870 -0.079 0.000 1.129 118 L CA -0.208 54.612 54.840 -0.032 0.000 0.839 118 L CB 0.675 42.764 42.059 0.049 0.000 1.133 118 L HN 0.789 nan 8.230 nan 0.000 0.453 119 A N 5.245 128.028 122.820 -0.062 0.000 2.411 119 A HA 0.756 5.062 4.320 -0.022 0.000 0.285 119 A C -1.066 176.516 177.584 -0.002 0.000 1.129 119 A CA -0.377 51.615 52.037 -0.075 0.000 0.736 119 A CB 0.969 19.846 19.000 -0.205 0.000 1.186 119 A HN 0.495 nan 8.150 nan 0.000 0.445 120 L N 1.242 122.500 121.223 0.058 0.000 2.341 120 L HA 0.628 4.954 4.340 -0.022 0.000 0.267 120 L C -0.289 176.608 176.870 0.045 0.000 1.009 120 L CA -0.161 54.688 54.840 0.014 0.000 0.819 120 L CB 1.980 44.077 42.059 0.063 0.000 1.323 120 L HN 0.716 nan 8.230 nan 0.000 0.425 121 C N 1.772 120.906 119.300 -0.276 0.000 2.365 121 C HA 0.739 5.186 4.460 -0.022 0.000 0.351 121 C C -0.461 174.183 174.990 -0.577 0.000 1.240 121 C CA -0.687 58.213 59.018 -0.196 0.000 2.062 121 C CB -0.303 27.362 27.740 -0.125 0.000 2.387 121 C HN 0.477 nan 8.230 nan 0.000 0.537 122 F N 0.799 120.799 119.950 0.083 0.000 2.631 122 F HA 0.640 5.153 4.527 -0.023 0.000 0.308 122 F C 0.211 176.089 175.800 0.130 0.000 1.097 122 F CA -0.559 57.499 58.000 0.098 0.000 0.952 122 F CB 1.595 40.630 39.000 0.057 0.000 1.307 122 F HN 0.583 nan 8.300 nan 0.000 0.450 123 A N 1.774 124.771 122.820 0.295 0.000 3.367 123 A HA 0.601 4.907 4.320 -0.022 0.000 0.208 123 A C -0.412 177.283 177.584 0.185 0.000 1.043 123 A CA -0.241 51.950 52.037 0.256 0.000 1.079 123 A CB -0.292 18.864 19.000 0.259 0.000 1.314 123 A HN 0.729 nan 8.150 nan 0.000 0.668 124 D N -1.807 118.668 120.400 0.124 0.000 2.663 124 D HA -0.118 4.508 4.640 -0.022 0.000 0.229 124 D C 0.364 176.669 176.300 0.008 0.000 0.497 124 D CA 0.925 54.940 54.000 0.025 0.000 0.890 124 D CB -1.321 39.493 40.800 0.023 0.000 1.523 124 D HN 0.489 nan 8.370 nan 0.000 0.688 125 C N 1.909 121.280 119.300 0.119 0.000 2.745 125 C HA 0.434 4.881 4.460 -0.022 0.000 0.387 125 C C 1.102 176.197 174.990 0.175 0.000 1.312 125 C CA -0.568 58.519 59.018 0.114 0.000 2.204 125 C CB 0.377 28.163 27.740 0.078 0.000 2.686 125 C HN 0.138 nan 8.230 nan 0.000 0.705 126 V N 5.293 125.246 119.914 0.064 0.000 2.455 126 V HA 0.229 4.335 4.120 -0.022 0.000 0.273 126 V C -1.794 174.260 176.094 -0.067 0.000 1.045 126 V CA -0.703 61.582 62.300 -0.025 0.000 0.976 126 V CB 0.558 32.368 31.823 -0.022 0.000 0.993 126 V HN 0.758 nan 8.190 nan 0.000 0.475 127 P HA 0.489 nan 4.420 nan 0.000 0.297 127 P C -0.878 176.249 177.300 -0.287 0.000 1.319 127 P CA -0.310 62.323 63.100 -0.778 0.000 0.810 127 P CB 1.201 32.052 31.700 -1.415 0.000 0.947 128 I N 4.813 125.285 120.570 -0.164 0.000 2.382 128 I HA 0.304 4.460 4.170 -0.022 0.000 0.285 128 I C -0.287 175.803 176.117 -0.046 0.000 1.007 128 I CA -0.970 60.295 61.300 -0.059 0.000 1.142 128 I CB 0.846 38.842 38.000 -0.007 0.000 1.289 128 I HN 0.231 nan 8.210 nan 0.000 0.453 129 Y N 5.885 126.120 120.300 -0.108 0.000 2.320 129 Y HA 0.562 5.098 4.550 -0.023 0.000 0.334 129 Y C -0.364 175.591 175.900 0.092 0.000 1.055 129 Y CA -0.656 57.496 58.100 0.088 0.000 1.143 129 Y CB 0.849 39.294 38.460 -0.025 0.000 1.193 129 Y HN 0.292 nan 8.280 nan 0.000 0.477 130 F N 1.666 121.878 119.950 0.436 0.000 2.546 130 F HA 0.728 5.242 4.527 -0.022 0.000 0.320 130 F C -0.467 175.597 175.800 0.440 0.000 1.076 130 F CA -1.217 56.963 58.000 0.301 0.000 0.928 130 F CB 1.956 40.833 39.000 -0.205 0.000 1.189 130 F HN 0.234 nan 8.300 nan 0.000 0.465 131 V N 1.515 121.722 119.914 0.487 0.000 2.969 131 V HA 0.860 4.966 4.120 -0.022 0.000 0.304 131 V C -1.690 174.645 176.094 0.403 0.000 1.192 131 V CA -0.625 61.870 62.300 0.325 0.000 0.962 131 V CB 2.065 33.705 31.823 -0.305 0.000 1.045 131 V HN 0.966 nan 8.190 nan 0.000 0.428 132 A N 6.725 129.732 122.820 0.312 0.000 2.893 132 A HA 0.734 5.040 4.320 -0.022 0.000 0.333 132 A C -2.220 175.409 177.584 0.075 0.000 1.152 132 A CA -1.282 50.896 52.037 0.234 0.000 0.782 132 A CB 1.105 20.178 19.000 0.122 0.000 1.108 132 A HN 0.663 nan 8.150 nan 0.000 0.469 133 P HA -0.232 nan 4.420 nan 0.000 0.216 133 P C 1.992 179.285 177.300 -0.012 0.000 1.157 133 P CA 2.009 65.086 63.100 -0.039 0.000 0.880 133 P CB 0.337 31.961 31.700 -0.126 0.000 0.791 134 S N -0.956 114.754 115.700 0.017 0.000 2.354 134 S HA -0.199 4.258 4.470 -0.022 0.000 0.219 134 S C 1.974 176.572 174.600 -0.003 0.000 1.035 134 S CA 1.647 59.855 58.200 0.014 0.000 1.037 134 S CB -1.165 62.058 63.200 0.038 0.000 0.956 134 S HN 0.111 nan 8.310 nan 0.000 0.428 135 A N -0.238 122.575 122.820 -0.013 0.000 2.216 135 A HA 0.366 4.673 4.320 -0.022 0.000 0.214 135 A C 1.637 179.180 177.584 -0.069 0.000 1.160 135 A CA 1.214 53.221 52.037 -0.050 0.000 0.725 135 A CB -1.224 17.723 19.000 -0.088 0.000 0.784 135 A HN 1.472 nan 8.150 nan 0.000 0.472 136 G N -1.342 107.428 108.800 -0.050 0.000 2.198 136 G HA2 -0.209 3.738 3.960 -0.022 0.000 0.257 136 G HA3 -0.209 3.738 3.960 -0.022 0.000 0.257 136 G C -0.094 174.768 174.900 -0.065 0.000 1.042 136 G CA 0.404 45.483 45.100 -0.036 0.000 0.791 136 G HN 0.465 nan 8.290 nan 0.000 0.502 137 L N -0.083 121.056 121.223 -0.139 0.000 2.309 137 L HA 0.775 5.102 4.340 -0.022 0.000 0.282 137 L C 0.661 177.536 176.870 0.008 0.000 1.036 137 L CA -1.218 53.466 54.840 -0.259 0.000 0.806 137 L CB 1.916 43.433 42.059 -0.904 0.000 1.220 137 L HN 0.293 nan 8.230 nan 0.000 0.429 138 V N -0.333 119.697 119.914 0.194 0.000 2.876 138 V HA 1.041 5.148 4.120 -0.022 0.000 0.312 138 V C -0.311 176.154 176.094 0.618 0.000 1.085 138 V CA -0.438 62.126 62.300 0.440 0.000 0.945 138 V CB 1.617 33.633 31.823 0.321 0.000 1.017 138 V HN 0.781 nan 8.190 nan 0.000 0.428 139 G N 1.728 110.943 108.800 0.692 0.000 2.690 139 G HA2 0.738 4.685 3.960 -0.022 0.000 0.293 139 G HA3 0.738 4.685 3.960 -0.022 0.000 0.293 139 G C -2.212 172.957 174.900 0.450 0.000 1.399 139 G CA -0.822 44.609 45.100 0.551 0.000 0.890 139 G HN 1.233 nan 8.290 nan 0.000 0.485 140 L N 0.607 122.002 121.223 0.287 0.000 2.493 140 L HA 0.890 5.217 4.340 -0.022 0.000 0.265 140 L C -0.451 176.522 176.870 0.172 0.000 0.954 140 L CA -0.674 54.277 54.840 0.184 0.000 0.844 140 L CB 1.757 43.840 42.059 0.040 0.000 1.302 140 L HN 1.171 nan 8.230 nan 0.000 0.405 141 A N 2.962 125.910 122.820 0.213 0.000 2.435 141 A HA 0.597 4.903 4.320 -0.022 0.000 0.304 141 A C -1.660 176.100 177.584 0.293 0.000 1.064 141 A CA -0.546 51.621 52.037 0.217 0.000 0.727 141 A CB 1.129 20.265 19.000 0.226 0.000 1.284 141 A HN 0.861 nan 8.150 nan 0.000 0.415 142 H N 1.820 120.979 119.070 0.147 0.000 2.541 142 H HA 0.658 5.200 4.556 -0.023 0.000 0.316 142 H C -0.903 174.455 175.328 0.049 0.000 1.043 142 H CA -0.058 56.078 56.048 0.147 0.000 1.232 142 H CB 1.136 30.758 29.762 -0.234 0.000 1.406 142 H HN 0.732 nan 8.280 nan 0.000 0.469 143 A N 5.067 127.756 122.820 -0.218 0.000 2.431 143 A HA 0.508 4.814 4.320 -0.022 0.000 0.318 143 A C 0.420 177.871 177.584 -0.222 0.000 1.330 143 A CA -0.143 51.761 52.037 -0.221 0.000 0.804 143 A CB 0.555 19.540 19.000 -0.025 0.000 1.135 143 A HN 0.849 nan 8.150 nan 0.000 0.483 144 G N 0.864 109.484 108.800 -0.300 0.000 2.531 144 G HA2 0.413 4.360 3.960 -0.022 0.000 0.281 144 G HA3 0.413 4.360 3.960 -0.022 0.000 0.281 144 G C 0.960 175.907 174.900 0.079 0.000 1.382 144 G CA -0.004 45.069 45.100 -0.043 0.000 1.045 144 G HN 1.009 nan 8.290 nan 0.000 0.533 145 W N -0.236 121.131 121.300 0.112 0.000 2.363 145 W HA -0.040 4.605 4.660 -0.024 0.000 0.296 145 W C 1.801 178.363 176.519 0.071 0.000 1.212 145 W CA 0.618 58.028 57.345 0.108 0.000 1.260 145 W CB -0.427 29.113 29.460 0.133 0.000 1.131 145 W HN 0.432 nan 8.180 nan 0.000 0.530 146 R N 0.817 120.832 120.500 -0.808 0.000 2.066 146 R HA -0.059 4.268 4.340 -0.022 0.000 0.232 146 R C 2.887 179.021 176.300 -0.277 0.000 1.131 146 R CA 1.806 57.425 56.100 -0.802 0.000 0.955 146 R CB -1.129 28.633 30.300 -0.896 0.000 0.851 146 R HN 0.336 nan 8.270 nan 0.000 0.432 147 G N -0.128 108.568 108.800 -0.175 0.000 2.422 147 G HA2 -0.211 3.736 3.960 -0.022 0.000 0.218 147 G HA3 -0.211 3.736 3.960 -0.022 0.000 0.218 147 G C 1.300 176.181 174.900 -0.032 0.000 1.140 147 G CA 1.016 46.060 45.100 -0.093 0.000 0.775 147 G HN 0.245 nan 8.290 nan 0.000 0.545 148 T N 1.503 116.060 114.554 0.005 0.000 2.812 148 T HA 0.093 4.429 4.350 -0.022 0.000 0.264 148 T C 2.805 177.549 174.700 0.074 0.000 1.042 148 T CA 1.225 63.363 62.100 0.064 0.000 1.140 148 T CB -0.263 68.676 68.868 0.119 0.000 0.870 148 T HN 0.341 nan 8.240 nan 0.000 0.445 149 A N 1.212 124.082 122.820 0.084 0.000 2.019 149 A HA 0.160 4.467 4.320 -0.022 0.000 0.219 149 A C 2.401 179.999 177.584 0.025 0.000 1.164 149 A CA 1.538 53.629 52.037 0.090 0.000 0.644 149 A CB -0.952 18.137 19.000 0.149 0.000 0.805 149 A HN 0.511 nan 8.150 nan 0.000 0.449 150 G N -1.727 107.064 108.800 -0.016 0.000 2.920 150 G HA2 0.358 4.305 3.960 -0.022 0.000 0.208 150 G HA3 0.358 4.305 3.960 -0.022 0.000 0.208 150 G C 1.099 175.974 174.900 -0.041 0.000 1.159 150 G CA 0.488 45.561 45.100 -0.044 0.000 0.784 150 G HN 1.585 nan 8.290 nan 0.000 0.535 151 G N 0.358 109.157 108.800 -0.002 0.000 2.221 151 G HA2 -0.314 3.633 3.960 -0.022 0.000 0.265 151 G HA3 -0.314 3.633 3.960 -0.022 0.000 0.265 151 G C 1.060 175.988 174.900 0.046 0.000 1.041 151 G CA 0.399 45.507 45.100 0.014 0.000 0.807 151 G HN 0.541 nan 8.290 nan 0.000 0.502 152 I N -0.367 120.237 120.570 0.057 0.000 2.264 152 I HA -0.099 4.057 4.170 -0.022 0.000 0.248 152 I C 2.803 178.991 176.117 0.118 0.000 1.111 152 I CA 2.339 63.701 61.300 0.104 0.000 1.382 152 I CB -0.175 37.871 38.000 0.077 0.000 1.060 152 I HN 0.438 nan 8.210 nan 0.000 0.418 153 A N 0.464 123.364 122.820 0.133 0.000 1.877 153 A HA -0.163 4.143 4.320 -0.022 0.000 0.216 153 A C 2.351 180.025 177.584 0.151 0.000 1.186 153 A CA 1.818 53.981 52.037 0.210 0.000 0.620 153 A CB -1.605 17.508 19.000 0.189 0.000 0.822 153 A HN 0.519 nan 8.150 nan 0.000 0.443 154 G N -2.019 106.850 108.800 0.116 0.000 2.443 154 G HA2 -0.231 3.715 3.960 -0.022 0.000 0.219 154 G HA3 -0.231 3.715 3.960 -0.022 0.000 0.219 154 G C 1.478 176.460 174.900 0.136 0.000 1.131 154 G CA 1.084 46.247 45.100 0.105 0.000 0.775 154 G HN 0.809 nan 8.290 nan 0.000 0.547 155 H N -0.720 118.349 119.070 -0.002 0.000 2.423 155 H HA -0.031 4.512 4.556 -0.023 0.000 0.297 155 H C 2.432 177.760 175.328 0.001 0.000 1.075 155 H CA 1.308 57.365 56.048 0.015 0.000 1.342 155 H CB 0.190 29.938 29.762 -0.024 0.000 1.395 155 H HN 0.347 nan 8.280 nan 0.000 0.530 156 M N 0.330 119.774 119.600 -0.261 0.000 2.099 156 M HA -0.128 4.339 4.480 -0.022 0.000 0.262 156 M C 2.193 178.089 176.300 -0.673 0.000 1.067 156 M CA 1.201 56.088 55.300 -0.688 0.000 1.124 156 M CB -0.364 31.484 32.600 -1.254 0.000 1.353 156 M HN 0.103 nan 8.290 nan 0.000 0.410 157 V N -0.771 118.914 119.914 -0.383 0.000 2.287 157 V HA -0.299 3.808 4.120 -0.022 0.000 0.248 157 V C 2.054 178.146 176.094 -0.003 0.000 1.053 157 V CA 2.225 64.415 62.300 -0.182 0.000 1.027 157 V CB -1.186 30.638 31.823 0.002 0.000 0.646 157 V HN 0.816 nan 8.190 nan 0.000 0.447 158 W N 0.460 121.707 121.300 -0.088 0.000 2.335 158 W HA -0.195 4.451 4.660 -0.023 0.000 0.311 158 W C 2.215 178.722 176.519 -0.020 0.000 1.213 158 W CA 1.850 59.189 57.345 -0.010 0.000 1.274 158 W CB -0.306 29.192 29.460 0.063 0.000 1.148 158 W HN 0.150 nan 8.180 nan 0.000 0.498 159 L N -0.936 120.353 121.223 0.110 0.000 2.046 159 L HA -0.237 4.089 4.340 -0.022 0.000 0.208 159 L C 2.262 179.076 176.870 -0.093 0.000 1.077 159 L CA 1.430 56.238 54.840 -0.054 0.000 0.747 159 L CB -1.122 40.918 42.059 -0.032 0.000 0.896 159 L HN 0.077 nan 8.230 nan 0.000 0.432 160 W N 0.255 121.313 121.300 -0.405 0.000 2.388 160 W HA -0.148 4.499 4.660 -0.023 0.000 0.294 160 W C 2.724 179.073 176.519 -0.284 0.000 1.212 160 W CA 0.759 57.880 57.345 -0.374 0.000 1.271 160 W CB -0.732 28.539 29.460 -0.315 0.000 1.126 160 W HN 0.246 nan 8.180 nan 0.000 0.535 161 Q N -0.275 119.505 119.800 -0.033 0.000 1.990 161 Q HA -0.178 4.148 4.340 -0.022 0.000 0.200 161 Q C 2.286 178.148 176.000 -0.230 0.000 0.980 161 Q CA 2.882 58.623 55.803 -0.103 0.000 0.832 161 Q CB -0.304 28.371 28.738 -0.105 0.000 0.897 161 Q HN 0.305 nan 8.270 nan 0.000 0.427 162 T N -2.210 112.073 114.554 -0.452 0.000 2.978 162 T HA 0.025 4.362 4.350 -0.022 0.000 0.262 162 T C 1.664 176.091 174.700 -0.454 0.000 1.063 162 T CA 0.608 62.402 62.100 -0.510 0.000 1.140 162 T CB -0.012 68.287 68.868 -0.949 0.000 0.886 162 T HN 0.205 nan 8.240 nan 0.000 0.470 163 R N 0.397 120.629 120.500 -0.448 0.000 2.225 163 R HA 0.244 4.570 4.340 -0.022 0.000 0.194 163 R C 1.623 177.601 176.300 -0.535 0.000 0.957 163 R CA 0.458 56.324 56.100 -0.390 0.000 1.042 163 R CB 0.328 30.526 30.300 -0.169 0.000 1.004 163 R HN 0.336 nan 8.270 nan 0.000 0.509 164 E N 0.166 120.079 120.200 -0.480 0.000 2.498 164 E HA 0.054 4.391 4.350 -0.022 0.000 0.203 164 E C -0.617 175.770 176.600 -0.354 0.000 1.013 164 E CA 0.043 56.199 56.400 -0.407 0.000 0.927 164 E CB 0.123 29.615 29.700 -0.347 0.000 1.012 164 E HN 0.382 nan 8.360 nan 0.000 0.482 165 H N 0.367 119.382 119.070 -0.091 0.000 2.692 165 H HA -0.152 4.391 4.556 -0.022 0.000 0.316 165 H C -0.261 175.038 175.328 -0.049 0.000 1.176 165 H CA 0.201 56.208 56.048 -0.069 0.000 1.142 165 H CB -1.346 28.381 29.762 -0.058 0.000 1.475 165 H HN 0.096 nan 8.280 nan 0.000 0.423 166 I N 0.428 121.005 120.570 0.011 0.000 2.412 166 I HA 0.509 4.666 4.170 -0.022 0.000 0.296 166 I C 0.990 177.148 176.117 0.068 0.000 0.987 166 I CA -0.661 60.663 61.300 0.040 0.000 1.180 166 I CB 1.475 39.499 38.000 0.040 0.000 1.340 166 I HN 0.350 nan 8.210 nan 0.000 0.455 167 A N 7.894 130.756 122.820 0.069 0.000 2.363 167 A HA 0.513 4.819 4.320 -0.022 0.000 0.270 167 A C -1.641 175.984 177.584 0.069 0.000 1.121 167 A CA -1.160 50.911 52.037 0.056 0.000 0.800 167 A CB 0.147 19.173 19.000 0.042 0.000 1.052 167 A HN 0.547 nan 8.150 nan 0.000 0.493 168 P HA -0.208 nan 4.420 nan 0.000 0.217 168 P C 1.558 178.853 177.300 -0.009 0.000 1.148 168 P CA 2.095 65.217 63.100 0.037 0.000 0.834 168 P CB 0.121 31.829 31.700 0.014 0.000 0.783 169 S N -2.060 113.624 115.700 -0.027 0.000 2.507 169 S HA -0.093 4.364 4.470 -0.022 0.000 0.235 169 S C 1.292 175.908 174.600 0.026 0.000 0.988 169 S CA 0.994 59.147 58.200 -0.077 0.000 0.944 169 S CB -0.756 62.415 63.200 -0.049 0.000 0.762 169 S HN 0.100 nan 8.310 nan 0.000 0.526 170 D N 0.928 121.372 120.400 0.072 0.000 2.349 170 D HA 0.358 4.985 4.640 -0.022 0.000 0.214 170 D C 0.130 176.529 176.300 0.165 0.000 1.063 170 D CA 0.064 54.146 54.000 0.137 0.000 0.847 170 D CB 0.202 41.083 40.800 0.136 0.000 0.933 170 D HN 0.469 nan 8.370 nan 0.000 0.513 171 I N 0.317 120.949 120.570 0.104 0.000 2.437 171 I HA 0.249 4.406 4.170 -0.022 0.000 0.298 171 I C -0.646 175.444 176.117 -0.044 0.000 0.984 171 I CA -0.785 60.627 61.300 0.187 0.000 1.214 171 I CB 1.130 39.269 38.000 0.232 0.000 1.365 171 I HN -0.230 nan 8.210 nan 0.000 0.469 172 Y N 3.680 124.103 120.300 0.204 0.000 2.499 172 Y HA 0.703 5.239 4.550 -0.023 0.000 0.347 172 Y C -0.393 175.623 175.900 0.193 0.000 0.987 172 Y CA -0.914 57.289 58.100 0.171 0.000 1.044 172 Y CB 2.184 40.631 38.460 -0.023 0.000 1.245 172 Y HN 0.116 nan 8.280 nan 0.000 0.461 173 V N 1.615 121.776 119.914 0.412 0.000 2.925 173 V HA 0.880 4.987 4.120 -0.022 0.000 0.311 173 V C -0.962 175.350 176.094 0.364 0.000 1.104 173 V CA -0.995 61.453 62.300 0.248 0.000 0.954 173 V CB 1.967 33.690 31.823 -0.167 0.000 1.022 173 V HN 0.848 nan 8.190 nan 0.000 0.427 174 A N 4.401 127.332 122.820 0.185 0.000 2.356 174 A HA 0.893 5.199 4.320 -0.022 0.000 0.310 174 A C -1.000 176.629 177.584 0.075 0.000 1.075 174 A CA -0.458 51.593 52.037 0.024 0.000 0.746 174 A CB 0.981 19.654 19.000 -0.546 0.000 1.221 174 A HN 0.756 nan 8.150 nan 0.000 0.443 175 I N 3.212 123.834 120.570 0.086 0.000 2.328 175 I HA 0.394 4.551 4.170 -0.022 0.000 0.287 175 I C 1.071 177.191 176.117 0.006 0.000 1.012 175 I CA -0.199 61.126 61.300 0.041 0.000 1.195 175 I CB 1.520 39.524 38.000 0.006 0.000 1.350 175 I HN 0.780 nan 8.210 nan 0.000 0.464 176 G N 6.788 115.531 108.800 -0.095 0.000 2.563 176 G HA2 0.391 4.338 3.960 -0.022 0.000 0.283 176 G HA3 0.391 4.338 3.960 -0.022 0.000 0.283 176 G C -2.707 171.892 174.900 -0.501 0.000 1.309 176 G CA -1.393 43.378 45.100 -0.550 0.000 1.022 176 G HN 0.292 nan 8.290 nan 0.000 0.501 177 P HA 0.319 nan 4.420 nan 0.000 0.262 177 P C -0.132 176.890 177.300 -0.464 0.000 1.182 177 P CA 0.796 63.563 63.100 -0.555 0.000 0.761 177 P CB 0.931 32.162 31.700 -0.781 0.000 0.795 178 A N 3.721 126.345 122.820 -0.327 0.000 2.557 178 A HA 0.541 4.848 4.320 -0.022 0.000 0.292 178 A C -1.071 176.420 177.584 -0.156 0.000 1.139 178 A CA -0.760 51.148 52.037 -0.215 0.000 0.665 178 A CB 0.546 19.457 19.000 -0.148 0.000 1.285 178 A HN 0.516 nan 8.150 nan 0.000 0.433 179 I N 1.176 121.674 120.570 -0.120 0.000 2.588 179 I HA 0.486 4.643 4.170 -0.022 0.000 0.283 179 I C 0.846 176.955 176.117 -0.014 0.000 1.119 179 I CA 0.417 61.669 61.300 -0.079 0.000 1.419 179 I CB 0.831 38.748 38.000 -0.138 0.000 1.394 179 I HN 0.784 nan 8.210 nan 0.000 0.562 180 G N 6.652 115.474 108.800 0.036 0.000 2.511 180 G HA2 0.391 4.338 3.960 -0.022 0.000 0.316 180 G HA3 0.391 4.338 3.960 -0.022 0.000 0.316 180 G C -1.947 173.039 174.900 0.144 0.000 1.210 180 G CA -0.895 44.251 45.100 0.077 0.000 0.969 180 G HN 0.544 nan 8.290 nan 0.000 0.492 181 P HA -0.084 nan 4.420 nan 0.000 0.226 181 P C 2.048 179.419 177.300 0.118 0.000 1.153 181 P CA 1.208 64.400 63.100 0.152 0.000 0.777 181 P CB -0.216 31.561 31.700 0.129 0.000 0.794 182 C N -2.027 117.331 119.300 0.095 0.000 2.410 182 C HA -0.031 4.415 4.460 -0.022 0.000 0.281 182 C C 2.448 177.487 174.990 0.083 0.000 1.318 182 C CA 0.613 59.676 59.018 0.075 0.000 1.776 182 C CB -2.272 25.505 27.740 0.061 0.000 1.942 182 C HN 0.280 nan 8.230 nan 0.000 0.508 183 C N -3.231 116.137 119.300 0.112 0.000 3.757 183 C HA 0.314 4.761 4.460 -0.022 0.000 0.358 183 C C 0.116 175.227 174.990 0.201 0.000 1.484 183 C CA -0.375 58.716 59.018 0.123 0.000 1.862 183 C CB -1.151 26.651 27.740 0.103 0.000 2.654 183 C HN 0.580 nan 8.230 nan 0.000 0.699 184 Y N 2.660 122.987 120.300 0.046 0.000 2.417 184 Y HA 0.524 5.060 4.550 -0.022 0.000 0.336 184 Y C -0.126 175.798 175.900 0.040 0.000 0.961 184 Y CA -0.264 57.865 58.100 0.048 0.000 1.215 184 Y CB 0.371 38.869 38.460 0.063 0.000 1.120 184 Y HN 0.042 nan 8.280 nan 0.000 0.499 185 T N 6.564 121.050 114.554 -0.113 0.000 2.797 185 T HA 0.630 4.966 4.350 -0.022 0.000 0.279 185 T C -0.538 173.953 174.700 -0.349 0.000 0.991 185 T CA -0.528 61.453 62.100 -0.199 0.000 0.979 185 T CB 0.879 69.697 68.868 -0.083 0.000 0.943 185 T HN 0.510 nan 8.240 nan 0.000 0.444 186 V N 0.493 120.192 119.914 -0.359 0.000 3.158 186 V HA 0.910 5.017 4.120 -0.022 0.000 0.311 186 V C -0.945 175.038 176.094 -0.186 0.000 1.181 186 V CA -1.300 60.775 62.300 -0.374 0.000 1.054 186 V CB 2.102 33.576 31.823 -0.582 0.000 1.085 186 V HN 0.806 nan 8.190 nan 0.000 0.446 187 D N -0.888 119.383 120.400 -0.216 0.000 2.564 187 D HA 0.357 4.983 4.640 -0.022 0.000 0.273 187 D C 0.566 176.781 176.300 -0.141 0.000 1.192 187 D CA -0.379 53.562 54.000 -0.098 0.000 1.080 187 D CB 0.345 41.066 40.800 -0.131 0.000 1.160 187 D HN 0.476 nan 8.370 nan 0.000 0.607 188 D N -0.883 119.483 120.400 -0.056 0.000 2.149 188 D HA -0.170 4.456 4.640 -0.022 0.000 0.198 188 D C 2.023 178.163 176.300 -0.267 0.000 0.990 188 D CA 1.180 55.087 54.000 -0.155 0.000 0.839 188 D CB -0.048 40.727 40.800 -0.042 0.000 0.948 188 D HN 0.561 nan 8.370 nan 0.000 0.460 189 R N 0.962 121.318 120.500 -0.240 0.000 2.081 189 R HA -0.092 4.235 4.340 -0.022 0.000 0.235 189 R C 2.146 178.218 176.300 -0.380 0.000 1.131 189 R CA 1.109 57.063 56.100 -0.243 0.000 0.960 189 R CB -0.751 29.431 30.300 -0.195 0.000 0.856 189 R HN -0.005 nan 8.270 nan 0.000 0.436 190 V N 2.041 121.600 119.914 -0.592 0.000 2.237 190 V HA -0.241 3.866 4.120 -0.022 0.000 0.245 190 V C 2.721 178.479 176.094 -0.560 0.000 1.046 190 V CA 1.890 63.699 62.300 -0.818 0.000 1.007 190 V CB -0.317 30.938 31.823 -0.947 0.000 0.638 190 V HN 0.474 nan 8.190 nan 0.000 0.445 191 V N -1.408 118.065 119.914 -0.735 0.000 2.407 191 V HA -0.229 3.878 4.120 -0.022 0.000 0.248 191 V C 2.074 177.771 176.094 -0.661 0.000 1.055 191 V CA 2.310 63.970 62.300 -1.066 0.000 1.049 191 V CB -1.010 29.625 31.823 -1.980 0.000 0.662 191 V HN 0.463 nan 8.190 nan 0.000 0.455 192 D N 1.586 121.727 120.400 -0.432 0.000 2.178 192 D HA -0.125 4.502 4.640 -0.022 0.000 0.201 192 D C 2.501 178.748 176.300 -0.089 0.000 0.980 192 D CA 1.982 55.859 54.000 -0.204 0.000 0.842 192 D CB -0.217 40.495 40.800 -0.147 0.000 0.948 192 D HN 0.761 nan 8.370 nan 0.000 0.472 193 S N -0.340 115.319 115.700 -0.068 0.000 2.481 193 S HA -0.018 4.439 4.470 -0.022 0.000 0.231 193 S C 2.051 176.705 174.600 0.089 0.000 0.996 193 S CA 0.337 58.576 58.200 0.066 0.000 0.942 193 S CB -0.293 63.050 63.200 0.238 0.000 0.768 193 S HN 0.233 nan 8.310 nan 0.000 0.520 194 L N 0.217 121.473 121.223 0.055 0.000 2.298 194 L HA 0.214 4.540 4.340 -0.022 0.000 0.209 194 L C 2.913 179.901 176.870 0.196 0.000 1.084 194 L CA 0.271 55.198 54.840 0.146 0.000 0.816 194 L CB -0.380 41.796 42.059 0.196 0.000 0.967 194 L HN 0.190 nan 8.230 nan 0.000 0.460 195 R N 0.735 121.361 120.500 0.211 0.000 2.133 195 R HA -0.218 4.108 4.340 -0.022 0.000 0.245 195 R C -0.465 175.907 176.300 0.119 0.000 1.137 195 R CA 2.065 58.301 56.100 0.227 0.000 0.947 195 R CB -1.849 28.554 30.300 0.172 0.000 0.865 195 R HN 0.308 nan 8.270 nan 0.000 0.437 196 P HA -0.106 nan 4.420 nan 0.000 0.228 196 P C 0.813 178.138 177.300 0.042 0.000 1.151 196 P CA 1.417 64.545 63.100 0.048 0.000 0.770 196 P CB -0.042 31.678 31.700 0.033 0.000 0.786 197 T N -4.541 110.050 114.554 0.062 0.000 3.081 197 T HA 0.171 4.507 4.350 -0.022 0.000 0.250 197 T C 0.488 175.214 174.700 0.045 0.000 1.100 197 T CA 0.086 62.216 62.100 0.051 0.000 1.038 197 T CB -0.502 68.407 68.868 0.067 0.000 0.962 197 T HN -0.058 nan 8.240 nan 0.000 0.516 198 L N 1.083 122.332 121.223 0.044 0.000 2.330 198 L HA 0.584 4.910 4.340 -0.022 0.000 0.271 198 L C -2.538 174.334 176.870 0.004 0.000 1.013 198 L CA -2.920 51.930 54.840 0.018 0.000 0.816 198 L CB 1.217 43.276 42.059 -0.001 0.000 1.287 198 L HN -0.172 nan 8.230 nan 0.000 0.435 199 P HA 0.106 nan 4.420 nan 0.000 0.268 199 P C -2.022 175.269 177.300 -0.016 0.000 1.205 199 P CA -0.865 62.229 63.100 -0.010 0.000 0.771 199 P CB 0.243 31.935 31.700 -0.014 0.000 0.858 200 P HA -0.243 nan 4.420 nan 0.000 0.222 200 P C 0.658 177.945 177.300 -0.021 0.000 1.154 200 P CA 1.670 64.764 63.100 -0.011 0.000 0.874 200 P CB 0.043 31.739 31.700 -0.006 0.000 0.787 201 E N -1.553 118.631 120.200 -0.026 0.000 2.501 201 E HA 0.128 4.464 4.350 -0.022 0.000 0.200 201 E C 0.446 177.015 176.600 -0.050 0.000 1.016 201 E CA 0.000 56.380 56.400 -0.034 0.000 0.921 201 E CB 0.026 29.710 29.700 -0.027 0.000 1.034 201 E HN 0.099 nan 8.360 nan 0.000 0.468 202 S N 2.997 118.662 115.700 -0.058 0.000 2.572 202 S HA 0.189 4.646 4.470 -0.022 0.000 0.279 202 S C -2.096 172.432 174.600 -0.121 0.000 1.341 202 S CA -1.036 57.117 58.200 -0.078 0.000 1.043 202 S CB 0.432 63.588 63.200 -0.073 0.000 0.887 202 S HN -0.061 nan 8.310 nan 0.000 0.516 203 P HA 0.223 nan 4.420 nan 0.000 0.276 203 P C -0.900 176.242 177.300 -0.263 0.000 1.230 203 P CA -0.340 62.661 63.100 -0.164 0.000 0.776 203 P CB 0.346 31.975 31.700 -0.119 0.000 0.888 204 L N 5.402 126.377 121.223 -0.412 0.000 2.380 204 L HA 0.219 4.545 4.340 -0.022 0.000 0.273 204 L C -1.141 175.356 176.870 -0.622 0.000 1.138 204 L CA -1.627 52.746 54.840 -0.779 0.000 0.832 204 L CB 0.383 41.662 42.059 -1.301 0.000 1.124 204 L HN 0.286 nan 8.230 nan 0.000 0.454 205 P HA 0.052 nan 4.420 nan 0.000 0.243 205 P C -1.262 176.112 177.300 0.124 0.000 1.668 205 P CA 0.035 63.074 63.100 -0.103 0.000 0.898 205 P CB -0.412 31.313 31.700 0.041 0.000 1.637 206 W N -1.296 120.012 121.300 0.013 0.000 3.025 206 W HA 0.691 5.337 4.660 -0.024 0.000 0.343 206 W C -1.613 174.949 176.519 0.071 0.000 1.246 206 W CA -1.360 56.006 57.345 0.035 0.000 1.178 206 W CB 0.780 30.237 29.460 -0.005 0.000 1.463 206 W HN -0.264 nan 8.180 nan 0.000 0.578 207 R N 1.739 122.511 120.500 0.453 0.000 2.510 207 R HA 0.234 4.560 4.340 -0.022 0.000 0.294 207 R C -1.025 175.465 176.300 0.316 0.000 1.056 207 R CA -0.636 55.648 56.100 0.307 0.000 0.918 207 R CB 1.872 32.261 30.300 0.149 0.000 1.187 207 R HN 0.684 nan 8.270 nan 0.000 0.437 208 E N 2.238 122.625 120.200 0.311 0.000 2.328 208 E HA -0.021 4.316 4.350 -0.022 0.000 0.265 208 E C 0.347 176.902 176.600 -0.075 0.000 1.057 208 E CA 0.316 56.692 56.400 -0.040 0.000 0.916 208 E CB 0.855 30.508 29.700 -0.077 0.000 0.993 208 E HN 0.721 nan 8.360 nan 0.000 0.446 209 T N 0.248 114.720 114.554 -0.137 0.000 3.044 209 T HA 0.063 4.399 4.350 -0.022 0.000 0.255 209 T C 0.601 175.237 174.700 -0.105 0.000 1.073 209 T CA 0.354 62.404 62.100 -0.083 0.000 1.125 209 T CB 0.129 68.961 68.868 -0.060 0.000 0.908 209 T HN 0.332 nan 8.240 nan 0.000 0.480 210 S N 0.042 115.639 115.700 -0.172 0.000 2.588 210 S HA 0.574 5.030 4.470 -0.022 0.000 0.269 210 S C -3.499 170.975 174.600 -0.211 0.000 1.157 210 S CA -1.561 56.551 58.200 -0.147 0.000 0.824 210 S CB 1.143 64.272 63.200 -0.119 0.000 1.126 210 S HN -0.087 nan 8.310 nan 0.000 0.464 211 P HA 0.264 nan 4.420 nan 0.000 0.255 211 P C 1.014 178.195 177.300 -0.199 0.000 1.173 211 P CA 2.014 65.022 63.100 -0.153 0.000 0.780 211 P CB -0.186 31.461 31.700 -0.088 0.000 0.758 212 G N 2.017 110.642 108.800 -0.291 0.000 2.179 212 G HA2 -0.202 3.745 3.960 -0.022 0.000 0.260 212 G HA3 -0.202 3.745 3.960 -0.022 0.000 0.260 212 G C -0.043 174.619 174.900 -0.396 0.000 0.977 212 G CA -0.373 44.575 45.100 -0.253 0.000 0.641 212 G HN 0.509 nan 8.290 nan 0.000 0.533 213 Q N -0.473 118.961 119.800 -0.611 0.000 2.333 213 Q HA 0.664 4.990 4.340 -0.022 0.000 0.267 213 Q C -1.169 174.429 176.000 -0.671 0.000 1.012 213 Q CA -0.474 55.053 55.803 -0.461 0.000 0.824 213 Q CB 1.697 30.283 28.738 -0.252 0.000 1.290 213 Q HN 0.417 nan 8.270 nan 0.000 0.449 214 Y N -0.406 119.799 120.300 -0.158 0.000 2.391 214 Y HA 0.576 5.112 4.550 -0.023 0.000 0.341 214 Y C 0.061 175.897 175.900 -0.108 0.000 0.965 214 Y CA -1.136 56.893 58.100 -0.118 0.000 1.067 214 Y CB 1.858 40.179 38.460 -0.232 0.000 1.199 214 Y HN 0.630 nan 8.280 nan 0.000 0.450 215 A N 4.004 126.901 122.820 0.128 0.000 2.376 215 A HA 0.482 4.789 4.320 -0.022 0.000 0.298 215 A C -0.918 176.764 177.584 0.162 0.000 1.271 215 A CA -0.313 51.781 52.037 0.095 0.000 0.926 215 A CB -0.276 18.781 19.000 0.095 0.000 1.141 215 A HN 0.652 nan 8.150 nan 0.000 0.539 216 L N 2.448 123.728 121.223 0.096 0.000 2.289 216 L HA 0.547 4.873 4.340 -0.022 0.000 0.285 216 L C -0.582 176.442 176.870 0.256 0.000 1.049 216 L CA -0.148 54.794 54.840 0.169 0.000 0.804 216 L CB 1.552 43.602 42.059 -0.014 0.000 1.195 216 L HN 0.584 nan 8.230 nan 0.000 0.428 217 D N 4.367 124.915 120.400 0.247 0.000 2.458 217 D HA 0.188 4.815 4.640 -0.022 0.000 0.258 217 D C 1.006 177.419 176.300 0.188 0.000 1.134 217 D CA -0.123 53.993 54.000 0.193 0.000 0.915 217 D CB 0.480 41.358 40.800 0.131 0.000 1.028 217 D HN 0.646 nan 8.370 nan 0.000 0.508 218 L N 2.279 123.627 121.223 0.209 0.000 2.131 218 L HA -0.153 4.174 4.340 -0.022 0.000 0.210 218 L C 2.243 179.174 176.870 0.103 0.000 1.092 218 L CA 0.966 55.911 54.840 0.175 0.000 0.759 218 L CB -0.032 42.130 42.059 0.171 0.000 0.903 218 L HN 0.269 nan 8.230 nan 0.000 0.435 219 K N -0.150 120.291 120.400 0.068 0.000 2.026 219 K HA -0.252 4.055 4.320 -0.022 0.000 0.208 219 K C 2.046 178.669 176.600 0.039 0.000 1.048 219 K CA 1.675 57.981 56.287 0.033 0.000 0.929 219 K CB -0.106 32.401 32.500 0.012 0.000 0.713 219 K HN 0.090 nan 8.250 nan 0.000 0.439 220 E N 1.093 121.323 120.200 0.050 0.000 2.106 220 E HA -0.123 4.214 4.350 -0.022 0.000 0.192 220 E C 1.745 178.371 176.600 0.042 0.000 0.984 220 E CA 1.371 57.792 56.400 0.036 0.000 0.806 220 E CB -0.147 29.572 29.700 0.032 0.000 0.750 220 E HN 0.279 nan 8.360 nan 0.000 0.458 221 A N 0.910 123.778 122.820 0.080 0.000 1.883 221 A HA -0.218 4.089 4.320 -0.022 0.000 0.217 221 A C 2.103 179.730 177.584 0.072 0.000 1.186 221 A CA 1.767 53.862 52.037 0.096 0.000 0.624 221 A CB -0.734 18.364 19.000 0.165 0.000 0.822 221 A HN 0.307 nan 8.150 nan 0.000 0.444 222 N N -0.757 117.984 118.700 0.067 0.000 2.244 222 N HA -0.147 4.580 4.740 -0.022 0.000 0.183 222 N C 1.951 177.480 175.510 0.032 0.000 1.016 222 N CA 1.296 54.378 53.050 0.054 0.000 0.866 222 N CB -0.316 38.199 38.487 0.047 0.000 0.980 222 N HN 0.646 nan 8.380 nan 0.000 0.430 223 R N 1.327 121.839 120.500 0.019 0.000 2.081 223 R HA -0.039 4.287 4.340 -0.022 0.000 0.235 223 R C 2.202 178.503 176.300 0.001 0.000 1.131 223 R CA 0.949 57.050 56.100 0.002 0.000 0.960 223 R CB -0.240 30.058 30.300 -0.004 0.000 0.856 223 R HN 0.134 nan 8.270 nan 0.000 0.436 224 L N 0.436 121.662 121.223 0.004 0.000 2.083 224 L HA -0.168 4.159 4.340 -0.022 0.000 0.209 224 L C 2.670 179.545 176.870 0.009 0.000 1.083 224 L CA 1.420 56.258 54.840 -0.003 0.000 0.752 224 L CB -0.430 41.621 42.059 -0.013 0.000 0.899 224 L HN 0.334 nan 8.230 nan 0.000 0.433 225 Q N -0.129 119.688 119.800 0.027 0.000 2.119 225 Q HA -0.150 4.176 4.340 -0.022 0.000 0.201 225 Q C 2.389 178.413 176.000 0.039 0.000 0.972 225 Q CA 1.176 57.001 55.803 0.037 0.000 0.847 225 Q CB -0.079 28.692 28.738 0.055 0.000 0.903 225 Q HN 0.515 nan 8.270 nan 0.000 0.433 226 L N 0.190 121.435 121.223 0.037 0.000 2.093 226 L HA -0.189 4.137 4.340 -0.022 0.000 0.208 226 L C 2.213 179.091 176.870 0.014 0.000 1.085 226 L CA 0.810 55.672 54.840 0.038 0.000 0.755 226 L CB -0.294 41.778 42.059 0.021 0.000 0.904 226 L HN 0.243 nan 8.230 nan 0.000 0.435 227 L N -0.498 120.724 121.223 -0.003 0.000 2.046 227 L HA -0.193 4.134 4.340 -0.022 0.000 0.208 227 L C 2.854 179.718 176.870 -0.010 0.000 1.077 227 L CA 1.215 56.043 54.840 -0.020 0.000 0.747 227 L CB -0.675 41.368 42.059 -0.026 0.000 0.896 227 L HN 0.241 nan 8.230 nan 0.000 0.432 228 A N -0.109 122.713 122.820 0.002 0.000 1.972 228 A HA -0.119 4.187 4.320 -0.022 0.000 0.219 228 A C 2.381 179.979 177.584 0.022 0.000 1.169 228 A CA 1.526 53.568 52.037 0.009 0.000 0.635 228 A CB -0.614 18.393 19.000 0.013 0.000 0.810 228 A HN 0.400 nan 8.150 nan 0.000 0.446 229 A N -1.992 120.848 122.820 0.034 0.000 2.209 229 A HA 0.373 4.680 4.320 -0.022 0.000 0.212 229 A C 1.808 179.417 177.584 0.042 0.000 1.158 229 A CA 1.435 53.504 52.037 0.055 0.000 0.742 229 A CB -0.789 18.254 19.000 0.073 0.000 0.790 229 A HN 1.844 nan 8.150 nan 0.000 0.472 230 G N -2.332 106.476 108.800 0.013 0.000 2.184 230 G HA2 -0.165 3.782 3.960 -0.022 0.000 0.206 230 G HA3 -0.165 3.782 3.960 -0.022 0.000 0.206 230 G C 0.117 174.990 174.900 -0.044 0.000 0.995 230 G CA -0.061 45.033 45.100 -0.009 0.000 0.651 230 G HN 0.712 nan 8.290 nan 0.000 0.511 231 V N 2.529 122.420 119.914 -0.039 0.000 2.508 231 V HA 0.366 4.472 4.120 -0.022 0.000 0.281 231 V C -1.412 174.593 176.094 -0.148 0.000 1.041 231 V CA -1.091 61.161 62.300 -0.081 0.000 1.016 231 V CB 1.121 32.929 31.823 -0.024 0.000 0.984 231 V HN 0.135 nan 8.190 nan 0.000 0.478 232 P HA 0.037 nan 4.420 nan 0.000 0.265 232 P C 1.033 178.208 177.300 -0.209 0.000 1.193 232 P CA 0.153 63.048 63.100 -0.341 0.000 0.765 232 P CB 0.362 31.628 31.700 -0.722 0.000 0.823 233 N N 2.284 120.902 118.700 -0.137 0.000 2.060 233 N HA -0.220 4.507 4.740 -0.022 0.000 0.195 233 N C 1.301 176.757 175.510 -0.091 0.000 1.028 233 N CA 1.944 54.938 53.050 -0.093 0.000 0.861 233 N CB -0.058 38.385 38.487 -0.073 0.000 1.029 233 N HN 0.441 nan 8.380 nan 0.000 0.428 234 S N -1.387 114.277 115.700 -0.061 0.000 2.603 234 S HA -0.038 4.419 4.470 -0.022 0.000 0.229 234 S C 1.050 175.698 174.600 0.080 0.000 0.972 234 S CA 0.370 58.563 58.200 -0.011 0.000 0.935 234 S CB -0.524 62.718 63.200 0.069 0.000 0.769 234 S HN 0.485 nan 8.310 nan 0.000 0.536 235 H N -0.055 118.946 119.070 -0.116 0.000 2.551 235 H HA 0.417 4.959 4.556 -0.023 0.000 0.271 235 H C -0.308 175.031 175.328 0.017 0.000 0.984 235 H CA -0.323 55.726 56.048 0.002 0.000 1.164 235 H CB 0.361 29.954 29.762 -0.282 0.000 1.437 235 H HN 0.406 nan 8.280 nan 0.000 0.550 236 I N 1.630 122.159 120.570 -0.067 0.000 2.330 236 I HA 0.141 4.297 4.170 -0.022 0.000 0.289 236 I C -0.996 174.991 176.117 -0.216 0.000 1.001 236 I CA -0.666 60.610 61.300 -0.040 0.000 1.193 236 I CB 0.844 38.822 38.000 -0.037 0.000 1.345 236 I HN 0.014 nan 8.210 nan 0.000 0.461 237 Y N 5.213 125.566 120.300 0.089 0.000 2.360 237 Y HA 0.606 5.142 4.550 -0.023 0.000 0.337 237 Y C -0.065 175.852 175.900 0.029 0.000 1.039 237 Y CA -0.933 57.197 58.100 0.052 0.000 1.109 237 Y CB 1.831 40.311 38.460 0.033 0.000 1.201 237 Y HN 0.149 nan 8.280 nan 0.000 0.458 238 V N 2.128 122.128 119.914 0.144 0.000 2.531 238 V HA 0.326 4.433 4.120 -0.022 0.000 0.301 238 V C -0.133 176.021 176.094 0.101 0.000 1.034 238 V CA -1.026 61.331 62.300 0.095 0.000 0.865 238 V CB 1.740 33.587 31.823 0.041 0.000 0.995 238 V HN 0.819 nan 8.190 nan 0.000 0.424 239 S N 2.710 118.468 115.700 0.096 0.000 2.576 239 S HA 0.214 4.670 4.470 -0.022 0.000 0.276 239 S C 0.797 175.409 174.600 0.020 0.000 1.339 239 S CA -0.196 58.052 58.200 0.080 0.000 1.039 239 S CB 0.773 63.951 63.200 -0.036 0.000 0.902 239 S HN 0.827 nan 8.310 nan 0.000 0.516 240 E N 2.163 122.383 120.200 0.033 0.000 2.481 240 E HA 0.097 4.434 4.350 -0.022 0.000 0.198 240 E C -0.065 176.542 176.600 0.013 0.000 1.027 240 E CA -0.095 56.318 56.400 0.021 0.000 0.900 240 E CB 0.393 30.113 29.700 0.034 0.000 0.993 240 E HN 0.523 nan 8.360 nan 0.000 0.482 241 R N 0.868 121.367 120.500 -0.001 0.000 2.442 241 R HA 0.158 4.484 4.340 -0.022 0.000 0.291 241 R C -0.310 175.950 176.300 -0.067 0.000 1.069 241 R CA -0.183 55.925 56.100 0.013 0.000 1.022 241 R CB 0.807 31.148 30.300 0.069 0.000 0.976 241 R HN 0.042 nan 8.270 nan 0.000 0.443 242 C N 3.755 123.049 119.300 -0.010 0.000 2.273 242 C HA 0.198 4.645 4.460 -0.022 0.000 0.328 242 C C 2.040 177.004 174.990 -0.042 0.000 1.275 242 C CA -0.407 58.587 59.018 -0.040 0.000 1.704 242 C CB 0.281 28.032 27.740 0.019 0.000 2.326 242 C HN 1.020 nan 8.230 nan 0.000 0.517 243 T N 2.092 116.539 114.554 -0.179 0.000 2.788 243 T HA -0.164 4.173 4.350 -0.022 0.000 0.268 243 T C 1.861 176.612 174.700 0.085 0.000 1.044 243 T CA 1.992 63.994 62.100 -0.163 0.000 1.139 243 T CB -0.355 68.379 68.868 -0.222 0.000 0.867 243 T HN 0.751 nan 8.240 nan 0.000 0.454 244 S N -0.132 115.602 115.700 0.057 0.000 2.371 244 S HA -0.086 4.371 4.470 -0.022 0.000 0.224 244 S C 2.274 176.932 174.600 0.096 0.000 1.029 244 S CA 0.975 59.225 58.200 0.084 0.000 0.978 244 S CB -0.981 62.260 63.200 0.067 0.000 0.833 244 S HN 0.725 nan 8.310 nan 0.000 0.466 245 C N 1.512 120.867 119.300 0.091 0.000 2.446 245 C HA 0.126 4.572 4.460 -0.022 0.000 0.277 245 C C 1.418 176.475 174.990 0.111 0.000 1.275 245 C CA 0.197 59.268 59.018 0.088 0.000 1.727 245 C CB -1.215 26.570 27.740 0.074 0.000 2.010 245 C HN 0.623 nan 8.230 nan 0.000 0.486 246 E N 1.009 121.315 120.200 0.177 0.000 2.110 246 E HA 0.006 4.343 4.350 -0.022 0.000 0.300 246 E C 1.032 177.726 176.600 0.156 0.000 1.278 246 E CA -0.148 56.363 56.400 0.186 0.000 1.365 246 E CB -0.089 29.788 29.700 0.295 0.000 1.283 246 E HN 0.561 nan 8.360 nan 0.000 0.490 247 E N 1.495 121.753 120.200 0.096 0.000 2.333 247 E HA -0.198 4.138 4.350 -0.022 0.000 0.198 247 E C 1.583 178.190 176.600 0.012 0.000 1.007 247 E CA 0.923 57.361 56.400 0.064 0.000 0.845 247 E CB 0.126 29.861 29.700 0.058 0.000 0.766 247 E HN 0.452 nan 8.360 nan 0.000 0.507 248 A N -0.035 122.782 122.820 -0.004 0.000 2.167 248 A HA 0.059 4.366 4.320 -0.022 0.000 0.214 248 A C 1.746 179.311 177.584 -0.033 0.000 1.151 248 A CA 0.482 52.526 52.037 0.011 0.000 0.735 248 A CB 0.089 19.082 19.000 -0.013 0.000 0.802 248 A HN 0.315 nan 8.150 nan 0.000 0.467 249 L N -2.955 118.102 121.223 -0.278 0.000 2.766 249 L HA 0.381 4.708 4.340 -0.022 0.000 0.241 249 L C -0.331 176.050 176.870 -0.814 0.000 1.080 249 L CA -0.065 54.395 54.840 -0.634 0.000 0.909 249 L CB 0.383 41.764 42.059 -1.129 0.000 1.277 249 L HN 0.280 nan 8.230 nan 0.000 0.510 250 F N -1.489 118.375 119.950 -0.143 0.000 2.593 250 F HA 0.472 4.991 4.527 -0.012 0.000 0.320 250 F C -0.223 175.477 175.800 -0.167 0.000 1.060 250 F CA -1.055 56.846 58.000 -0.167 0.000 0.940 250 F CB 1.302 40.290 39.000 -0.020 0.000 1.268 250 F HN -0.334 nan 8.300 nan 0.000 0.475 251 F N 0.671 120.787 119.950 0.276 0.000 2.371 251 F HA 0.474 4.994 4.527 -0.013 0.000 0.329 251 F C 0.514 176.420 175.800 0.177 0.000 1.107 251 F CA -0.303 57.804 58.000 0.178 0.000 1.137 251 F CB 1.444 40.548 39.000 0.174 0.000 1.214 251 F HN 0.317 nan 8.300 nan 0.000 0.536 252 S N 0.861 116.758 115.700 0.328 0.000 2.776 252 S HA 0.182 4.639 4.470 -0.022 0.000 0.284 252 S C 0.310 175.023 174.600 0.188 0.000 1.160 252 S CA -0.649 57.682 58.200 0.218 0.000 1.051 252 S CB 0.210 63.501 63.200 0.153 0.000 1.037 252 S HN 0.764 nan 8.310 nan 0.000 0.485 253 H N 4.580 123.711 119.070 0.102 0.000 2.353 253 H HA -0.104 4.438 4.556 -0.023 0.000 0.298 253 H C 1.995 177.357 175.328 0.058 0.000 1.103 253 H CA 2.745 58.834 56.048 0.069 0.000 1.293 253 H CB 0.184 29.983 29.762 0.061 0.000 1.372 253 H HN 0.635 nan 8.280 nan 0.000 0.501 254 R N 0.228 120.751 120.500 0.039 0.000 2.057 254 R HA 0.002 4.329 4.340 -0.022 0.000 0.229 254 R C 2.619 178.912 176.300 -0.010 0.000 1.136 254 R CA 1.490 57.587 56.100 -0.005 0.000 0.952 254 R CB -0.358 29.993 30.300 0.085 0.000 0.848 254 R HN 0.258 nan 8.270 nan 0.000 0.430 255 R N 0.048 120.568 120.500 0.033 0.000 2.096 255 R HA -0.103 4.224 4.340 -0.022 0.000 0.235 255 R C 0.420 176.728 176.300 0.015 0.000 1.127 255 R CA 1.894 58.015 56.100 0.035 0.000 0.968 255 R CB -0.129 30.209 30.300 0.064 0.000 0.861 255 R HN 0.318 nan 8.270 nan 0.000 0.440 256 D N 0.723 121.131 120.400 0.012 0.000 2.319 256 D HA 0.015 4.641 4.640 -0.022 0.000 0.230 256 D C -0.164 176.096 176.300 -0.067 0.000 1.094 256 D CA 0.159 54.156 54.000 -0.005 0.000 0.856 256 D CB 0.087 40.910 40.800 0.039 0.000 0.915 256 D HN 0.196 nan 8.370 nan 0.000 0.517 257 R N -0.643 119.796 120.500 -0.101 0.000 3.333 257 R HA -0.205 4.122 4.340 -0.022 0.000 0.256 257 R C 1.122 177.304 176.300 -0.196 0.000 1.010 257 R CA 0.281 56.299 56.100 -0.137 0.000 0.680 257 R CB -2.581 27.673 30.300 -0.078 0.000 1.102 257 R HN 0.345 nan 8.270 nan 0.000 0.440 258 G N -1.534 107.042 108.800 -0.373 0.000 2.267 258 G HA2 -0.350 3.597 3.960 -0.022 0.000 0.257 258 G HA3 -0.350 3.597 3.960 -0.022 0.000 0.257 258 G C 0.244 175.101 174.900 -0.072 0.000 0.998 258 G CA 0.742 45.624 45.100 -0.362 0.000 0.620 258 G HN 0.418 nan 8.290 nan 0.000 0.529 259 T N 1.055 115.556 114.554 -0.088 0.000 2.842 259 T HA 0.657 4.994 4.350 -0.022 0.000 0.308 259 T C -0.277 174.328 174.700 -0.159 0.000 1.041 259 T CA 0.645 62.688 62.100 -0.095 0.000 0.964 259 T CB 1.840 70.624 68.868 -0.140 0.000 0.972 259 T HN 0.672 nan 8.240 nan 0.000 0.460 260 T N 1.594 116.091 114.554 -0.094 0.000 2.677 260 T HA 0.655 4.991 4.350 -0.022 0.000 0.305 260 T C 0.104 174.762 174.700 -0.070 0.000 1.569 260 T CA -0.168 61.863 62.100 -0.114 0.000 0.984 260 T CB 0.975 69.873 68.868 0.049 0.000 1.629 260 T HN 0.605 nan 8.240 nan 0.000 0.494 261 G N 0.763 109.244 108.800 -0.532 0.000 2.510 261 G HA2 0.691 4.637 3.960 -0.022 0.000 0.280 261 G HA3 0.691 4.637 3.960 -0.022 0.000 0.280 261 G C -0.954 173.506 174.900 -0.733 0.000 1.386 261 G CA -0.422 44.152 45.100 -0.877 0.000 1.047 261 G HN 0.665 nan 8.290 nan 0.000 0.527 262 R N -1.097 119.143 120.500 -0.432 0.000 2.673 262 R HA 0.438 4.764 4.340 -0.022 0.000 0.281 262 R C -0.858 175.655 176.300 0.355 0.000 0.991 262 R CA -0.814 55.335 56.100 0.082 0.000 0.896 262 R CB 1.920 32.277 30.300 0.095 0.000 1.201 262 R HN 0.409 nan 8.270 nan 0.000 0.457 263 M N 1.447 121.344 119.600 0.495 0.000 2.291 263 M HA 0.410 4.876 4.480 -0.022 0.000 0.324 263 M C -0.262 176.274 176.300 0.394 0.000 1.148 263 M CA -0.561 55.031 55.300 0.487 0.000 1.104 263 M CB 0.624 33.508 32.600 0.474 0.000 1.483 263 M HN 0.365 nan 8.290 nan 0.000 0.467 264 L N 1.641 123.088 121.223 0.374 0.000 2.313 264 L HA 0.818 5.145 4.340 -0.022 0.000 0.283 264 L C -0.852 176.234 176.870 0.360 0.000 1.013 264 L CA -0.194 54.846 54.840 0.333 0.000 0.816 264 L CB 1.082 43.291 42.059 0.251 0.000 1.236 264 L HN 0.800 nan 8.230 nan 0.000 0.419 265 A N 4.921 127.923 122.820 0.303 0.000 2.301 265 A HA 0.779 5.085 4.320 -0.022 0.000 0.312 265 A C -1.020 176.610 177.584 0.077 0.000 1.182 265 A CA -0.351 51.734 52.037 0.081 0.000 0.826 265 A CB 0.260 19.144 19.000 -0.193 0.000 1.134 265 A HN 0.695 nan 8.150 nan 0.000 0.501 266 F N 0.067 120.051 119.950 0.055 0.000 2.645 266 F HA 0.852 5.365 4.527 -0.025 0.000 0.310 266 F C -1.063 174.769 175.800 0.054 0.000 1.102 266 F CA -1.400 56.543 58.000 -0.094 0.000 0.952 266 F CB 1.490 40.281 39.000 -0.349 0.000 1.326 266 F HN 0.555 nan 8.300 nan 0.000 0.456 267 I N 1.004 121.675 120.570 0.168 0.000 2.753 267 I HA 0.756 4.913 4.170 -0.022 0.000 0.291 267 I C -1.027 175.151 176.117 0.102 0.000 1.425 267 I CA -0.197 61.226 61.300 0.205 0.000 1.039 267 I CB 1.954 40.148 38.000 0.323 0.000 1.349 267 I HN 1.193 nan 8.210 nan 0.000 0.430 268 G N 5.976 114.846 108.800 0.115 0.000 2.506 268 G HA2 0.537 4.483 3.960 -0.022 0.000 0.292 268 G HA3 0.537 4.483 3.960 -0.022 0.000 0.292 268 G C -2.044 173.014 174.900 0.263 0.000 1.425 268 G CA -0.939 44.227 45.100 0.110 0.000 0.788 268 G HN 0.584 nan 8.290 nan 0.000 0.490 269 R N 0.248 120.948 120.500 0.333 0.000 2.534 269 R HA 0.440 4.767 4.340 -0.022 0.000 0.301 269 R C -0.168 176.314 176.300 0.303 0.000 0.961 269 R CA -0.915 55.358 56.100 0.288 0.000 0.871 269 R CB 2.454 32.856 30.300 0.170 0.000 1.170 269 R HN 0.458 nan 8.270 nan 0.000 0.446 270 R N 1.550 122.170 120.500 0.200 0.000 2.522 270 R HA -0.044 4.282 4.340 -0.022 0.000 0.284 270 R C 0.022 176.302 176.300 -0.033 0.000 1.032 270 R CA 0.311 56.402 56.100 -0.015 0.000 1.049 270 R CB 0.502 30.793 30.300 -0.014 0.000 0.956 270 R HN 0.531 nan 8.270 nan 0.000 0.422 271 E N 3.754 123.887 120.200 -0.112 0.000 2.052 271 E HA 0.023 4.359 4.350 -0.022 0.000 0.283 271 E C -0.489 176.073 176.600 -0.064 0.000 1.071 271 E CA -0.534 55.830 56.400 -0.060 0.000 0.851 271 E CB 0.472 30.134 29.700 -0.063 0.000 1.066 271 E HN 0.334 nan 8.360 nan 0.000 0.396 272 E N 0.000 120.181 120.200 -0.032 0.000 2.725 272 E HA 0.000 4.337 4.350 -0.022 0.000 0.291 272 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 272 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 272 E HN 0.000 nan 8.360 nan 0.000 0.440