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 1j0b_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHPKIFALLA KFPRVELIPW ETPIQYLPNI SREIGADVYI KRDDLTGLGI DATA SEQUENCE GGNKIRKLEY LLGDALSKGA DVVITVGAVH SNHAFVTGLA AKKLGLDAIL DATA SEQUENCE VLRGKEELKG NYLLDKIMGI ETRVYDAKDS FELMKYAEEI AEELKREGRK DATA SEQUENCE PYVIPPGGAS PIGTLGYVRA VGEIATQSEV KFDSIVVAAG SGGTLAGLSL DATA SEQUENCE GLSILNEDIR PVGIAVGRFG EVMTSKLDNL IKEAAELLGV KVEVRPELYD DATA SEQUENCE YSFGEYGKIT GEVAQIIRKV GTREGIILDP VYTGKAFYGL VDLARKGELG DATA SEQUENCE EKILFIHTGG ISGTFHYGDK LLSLL 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 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.651 32.600 0.084 0.000 1.302 2 H N 5.035 124.143 119.070 0.063 0.000 2.683 2 H HA 0.356 4.943 4.556 0.052 0.000 0.339 2 H C -1.836 173.552 175.328 0.100 0.000 1.081 2 H CA -0.982 55.100 56.048 0.058 0.000 1.432 2 H CB 1.138 30.932 29.762 0.052 0.000 1.462 2 H HN 0.403 nan 8.280 nan 0.000 0.557 3 P HA -0.259 nan 4.420 nan 0.000 0.216 3 P C 1.560 179.095 177.300 0.392 0.000 1.167 3 P CA 2.222 65.460 63.100 0.230 0.000 0.933 3 P CB 0.215 31.959 31.700 0.074 0.000 0.793 4 K N -0.348 120.331 120.400 0.464 0.000 1.978 4 K HA -0.166 4.186 4.320 0.052 0.000 0.214 4 K C 2.133 178.823 176.600 0.150 0.000 1.049 4 K CA 1.804 58.216 56.287 0.208 0.000 0.939 4 K CB -0.791 31.743 32.500 0.055 0.000 0.721 4 K HN -0.007 nan 8.250 nan 0.000 0.441 5 I N 0.822 121.467 120.570 0.124 0.000 2.145 5 I HA -0.321 3.880 4.170 0.052 0.000 0.244 5 I C 2.385 178.588 176.117 0.143 0.000 1.075 5 I CA 1.577 62.937 61.300 0.099 0.000 1.332 5 I CB -0.503 37.555 38.000 0.096 0.000 1.033 5 I HN 0.266 nan 8.210 nan 0.000 0.410 6 F N 2.183 122.193 119.950 0.099 0.000 2.027 6 F HA -0.348 4.209 4.527 0.051 0.000 0.297 6 F C 2.540 178.384 175.800 0.073 0.000 1.129 6 F CA 1.785 59.837 58.000 0.088 0.000 1.195 6 F CB -0.785 38.261 39.000 0.076 0.000 0.960 6 F HN 0.039 nan 8.300 nan 0.000 0.485 7 A N 0.549 123.337 122.820 -0.054 0.000 1.997 7 A HA -0.213 4.139 4.320 0.052 0.000 0.221 7 A C 2.237 179.704 177.584 -0.195 0.000 1.172 7 A CA 2.260 54.196 52.037 -0.168 0.000 0.645 7 A CB -1.348 17.691 19.000 0.066 0.000 0.813 7 A HN 0.596 nan 8.150 nan 0.000 0.454 8 L N -1.581 119.583 121.223 -0.099 0.000 2.446 8 L HA 0.131 4.503 4.340 0.052 0.000 0.219 8 L C 2.048 178.901 176.870 -0.029 0.000 1.116 8 L CA 0.140 54.945 54.840 -0.058 0.000 0.844 8 L CB -0.092 41.967 42.059 0.000 0.000 0.970 8 L HN 0.310 nan 8.230 nan 0.000 0.457 9 L N -0.771 120.417 121.223 -0.058 0.000 2.408 9 L HA 0.161 4.532 4.340 0.052 0.000 0.215 9 L C 2.696 179.561 176.870 -0.008 0.000 1.081 9 L CA 0.424 55.308 54.840 0.073 0.000 0.840 9 L CB -0.338 41.787 42.059 0.111 0.000 1.002 9 L HN 0.159 nan 8.230 nan 0.000 0.468 10 A N 1.000 123.645 122.820 -0.291 0.000 2.093 10 A HA -0.300 4.052 4.320 0.052 0.000 0.222 10 A C 2.298 179.748 177.584 -0.223 0.000 1.162 10 A CA 2.275 54.095 52.037 -0.362 0.000 0.655 10 A CB -0.482 18.073 19.000 -0.742 0.000 0.805 10 A HN 0.449 nan 8.150 nan 0.000 0.461 11 K N -1.292 118.921 120.400 -0.310 0.000 2.167 11 K HA 0.016 4.367 4.320 0.052 0.000 0.203 11 K C -0.368 175.996 176.600 -0.394 0.000 1.052 11 K CA 0.160 56.203 56.287 -0.406 0.000 0.956 11 K CB -0.146 31.986 32.500 -0.614 0.000 0.735 11 K HN 0.335 nan 8.250 nan 0.000 0.451 12 F N 3.844 123.799 119.950 0.008 0.000 2.472 12 F HA 0.204 4.763 4.527 0.053 0.000 0.364 12 F C -1.797 174.101 175.800 0.163 0.000 1.090 12 F CA -2.525 55.525 58.000 0.084 0.000 1.188 12 F CB 0.631 39.663 39.000 0.054 0.000 1.105 12 F HN 0.062 nan 8.300 nan 0.000 0.536 13 P HA 0.075 nan 4.420 nan 0.000 0.269 13 P C -0.925 176.464 177.300 0.148 0.000 1.263 13 P CA -0.254 62.942 63.100 0.160 0.000 0.813 13 P CB 0.467 32.230 31.700 0.106 0.000 0.868 14 R N 2.033 122.557 120.500 0.040 0.000 2.664 14 R HA 0.633 5.004 4.340 0.052 0.000 0.286 14 R C -1.280 174.923 176.300 -0.162 0.000 0.967 14 R CA -1.048 54.934 56.100 -0.198 0.000 0.933 14 R CB 1.198 31.077 30.300 -0.702 0.000 1.146 14 R HN 0.081 nan 8.270 nan 0.000 0.468 15 V N 2.993 122.795 119.914 -0.186 0.000 2.432 15 V HA 0.136 4.287 4.120 0.052 0.000 0.275 15 V C -0.030 175.978 176.094 -0.144 0.000 1.043 15 V CA -0.515 61.708 62.300 -0.129 0.000 0.925 15 V CB 1.378 33.133 31.823 -0.113 0.000 0.985 15 V HN 0.818 nan 8.190 nan 0.000 0.466 16 E N 5.422 125.564 120.200 -0.096 0.000 1.941 16 E HA 0.129 4.511 4.350 0.052 0.000 0.275 16 E C -0.226 176.341 176.600 -0.056 0.000 1.113 16 E CA -0.421 55.933 56.400 -0.077 0.000 0.878 16 E CB 0.908 30.582 29.700 -0.043 0.000 1.070 16 E HN 0.374 nan 8.360 nan 0.000 0.399 17 L N 3.205 124.390 121.223 -0.062 0.000 2.607 17 L HA 0.287 4.659 4.340 0.052 0.000 0.228 17 L C 0.029 176.899 176.870 0.001 0.000 1.123 17 L CA 0.389 55.206 54.840 -0.039 0.000 0.890 17 L CB 0.138 42.164 42.059 -0.055 0.000 1.103 17 L HN 0.474 nan 8.230 nan 0.000 0.468 18 I N -0.130 120.451 120.570 0.018 0.000 2.619 18 I HA 0.292 4.493 4.170 0.052 0.000 0.292 18 I C -1.367 174.824 176.117 0.124 0.000 1.100 18 I CA -1.010 60.344 61.300 0.090 0.000 1.043 18 I CB 2.524 40.562 38.000 0.062 0.000 1.239 18 I HN -0.146 nan 8.210 nan 0.000 0.420 19 P HA 0.079 nan 4.420 nan 0.000 0.221 19 P C -0.499 176.976 177.300 0.291 0.000 1.152 19 P CA 0.939 64.148 63.100 0.181 0.000 0.851 19 P CB 0.577 32.327 31.700 0.083 0.000 0.833 20 W N 1.031 122.322 121.300 -0.015 0.000 2.762 20 W HA 0.600 5.257 4.660 -0.005 0.000 0.355 20 W C -0.753 175.762 176.519 -0.008 0.000 1.124 20 W CA -1.792 55.548 57.345 -0.009 0.000 1.141 20 W CB 0.021 29.478 29.460 -0.004 0.000 1.432 20 W HN -0.252 nan 8.180 nan 0.000 0.586 21 E N 1.636 121.774 120.200 -0.103 0.000 2.229 21 E HA 0.218 4.600 4.350 0.052 0.000 0.283 21 E C 0.306 176.497 176.600 -0.682 0.000 1.030 21 E CA -0.309 55.911 56.400 -0.300 0.000 0.836 21 E CB 1.208 30.831 29.700 -0.128 0.000 1.068 21 E HN 0.346 nan 8.360 nan 0.000 0.401 22 T N 1.559 115.599 114.554 -0.857 0.000 2.901 22 T HA 0.180 4.561 4.350 0.052 0.000 0.301 22 T C -2.017 172.391 174.700 -0.487 0.000 1.012 22 T CA -1.658 59.826 62.100 -1.027 0.000 1.135 22 T CB 0.698 69.158 68.868 -0.680 0.000 0.936 22 T HN 0.193 nan 8.240 nan 0.000 0.539 23 P HA 0.239 nan 4.420 nan 0.000 0.268 23 P C -0.636 176.658 177.300 -0.011 0.000 1.208 23 P CA -0.299 62.744 63.100 -0.096 0.000 0.777 23 P CB 0.592 32.298 31.700 0.011 0.000 0.875 24 I N 2.350 122.958 120.570 0.063 0.000 2.382 24 I HA 0.235 4.436 4.170 0.052 0.000 0.285 24 I C 0.630 176.876 176.117 0.216 0.000 1.007 24 I CA -0.457 60.931 61.300 0.146 0.000 1.142 24 I CB 1.252 39.351 38.000 0.165 0.000 1.289 24 I HN 0.241 nan 8.210 nan 0.000 0.453 25 Q N 4.530 124.484 119.800 0.255 0.000 2.248 25 Q HA 0.408 4.779 4.340 0.052 0.000 0.263 25 Q C -1.280 174.978 176.000 0.430 0.000 1.007 25 Q CA -0.876 55.100 55.803 0.289 0.000 0.877 25 Q CB 2.812 31.662 28.738 0.187 0.000 1.315 25 Q HN 0.470 nan 8.270 nan 0.000 0.454 26 Y N 1.250 121.704 120.300 0.257 0.000 2.323 26 Y HA 0.378 4.960 4.550 0.053 0.000 0.331 26 Y C -1.248 174.655 175.900 0.006 0.000 1.092 26 Y CA -1.057 57.088 58.100 0.076 0.000 1.150 26 Y CB 0.710 39.195 38.460 0.043 0.000 1.200 26 Y HN 0.494 nan 8.280 nan 0.000 0.472 27 L N 9.743 130.579 121.223 -0.646 0.000 2.360 27 L HA 0.289 4.661 4.340 0.052 0.000 0.265 27 L C -1.864 174.493 176.870 -0.854 0.000 1.066 27 L CA -1.768 52.745 54.840 -0.545 0.000 0.929 27 L CB 1.035 42.987 42.059 -0.178 0.000 1.306 27 L HN 0.559 nan 8.230 nan 0.000 0.434 28 P HA -0.200 nan 4.420 nan 0.000 0.216 28 P C 0.934 178.091 177.300 -0.239 0.000 1.167 28 P CA 1.491 64.272 63.100 -0.532 0.000 0.914 28 P CB 0.309 31.861 31.700 -0.247 0.000 0.793 29 N N -1.067 117.535 118.700 -0.163 0.000 2.062 29 N HA -0.093 4.679 4.740 0.052 0.000 0.191 29 N C 1.537 177.017 175.510 -0.050 0.000 1.042 29 N CA 0.985 53.989 53.050 -0.077 0.000 0.845 29 N CB -0.995 37.461 38.487 -0.051 0.000 1.024 29 N HN -0.015 nan 8.380 nan 0.000 0.424 30 I N 0.662 121.212 120.570 -0.033 0.000 2.800 30 I HA -0.118 4.084 4.170 0.052 0.000 0.266 30 I C 1.541 177.643 176.117 -0.025 0.000 1.249 30 I CA 1.015 62.326 61.300 0.019 0.000 1.458 30 I CB -1.139 36.962 38.000 0.168 0.000 1.093 30 I HN 0.050 nan 8.210 nan 0.000 0.466 31 S N -0.124 115.546 115.700 -0.049 0.000 2.421 31 S HA 0.007 4.509 4.470 0.052 0.000 0.224 31 S C 2.096 176.702 174.600 0.011 0.000 1.035 31 S CA 0.288 58.487 58.200 -0.003 0.000 0.953 31 S CB 0.163 63.401 63.200 0.065 0.000 0.810 31 S HN 0.376 nan 8.310 nan 0.000 0.497 32 R N 1.272 121.772 120.500 0.001 0.000 2.062 32 R HA -0.035 4.337 4.340 0.052 0.000 0.231 32 R C 2.106 178.405 176.300 -0.002 0.000 1.136 32 R CA 1.288 57.393 56.100 0.008 0.000 0.948 32 R CB -0.141 30.162 30.300 0.004 0.000 0.845 32 R HN 0.437 nan 8.270 nan 0.000 0.430 33 E N 0.342 120.536 120.200 -0.010 0.000 1.969 33 E HA -0.226 4.156 4.350 0.052 0.000 0.204 33 E C 2.010 178.595 176.600 -0.026 0.000 0.982 33 E CA 1.473 57.865 56.400 -0.015 0.000 0.871 33 E CB -0.260 29.431 29.700 -0.014 0.000 0.815 33 E HN 0.217 nan 8.360 nan 0.000 0.527 34 I N -0.202 120.340 120.570 -0.047 0.000 2.161 34 I HA -0.379 3.822 4.170 0.052 0.000 0.246 34 I C 1.736 177.823 176.117 -0.049 0.000 1.048 34 I CA 1.715 62.972 61.300 -0.072 0.000 1.314 34 I CB -0.457 37.474 38.000 -0.115 0.000 1.014 34 I HN 0.712 nan 8.210 nan 0.000 0.418 35 G N -0.151 108.633 108.800 -0.027 0.000 2.163 35 G HA2 -0.046 3.945 3.960 0.052 0.000 0.213 35 G HA3 -0.046 3.945 3.960 0.052 0.000 0.213 35 G C 0.044 174.945 174.900 0.001 0.000 0.991 35 G CA -0.042 45.052 45.100 -0.009 0.000 0.653 35 G HN 0.837 nan 8.290 nan 0.000 0.518 36 A N -0.189 122.630 122.820 -0.001 0.000 2.413 36 A HA 0.704 5.055 4.320 0.052 0.000 0.307 36 A C -0.819 176.795 177.584 0.049 0.000 1.087 36 A CA -0.491 51.558 52.037 0.020 0.000 0.750 36 A CB 1.191 20.192 19.000 0.000 0.000 1.296 36 A HN 0.092 nan 8.150 nan 0.000 0.423 37 D N 1.462 121.908 120.400 0.076 0.000 2.339 37 D HA 0.319 4.990 4.640 0.052 0.000 0.256 37 D C -0.564 175.772 176.300 0.060 0.000 1.214 37 D CA 0.422 54.473 54.000 0.085 0.000 0.877 37 D CB 1.605 42.387 40.800 -0.029 0.000 1.111 37 D HN 0.284 nan 8.370 nan 0.000 0.478 38 V N 4.430 124.367 119.914 0.038 0.000 2.448 38 V HA 0.393 4.544 4.120 0.052 0.000 0.295 38 V C -1.494 174.624 176.094 0.039 0.000 1.025 38 V CA -0.537 61.793 62.300 0.051 0.000 0.859 38 V CB 0.693 32.536 31.823 0.033 0.000 0.988 38 V HN 0.333 nan 8.190 nan 0.000 0.431 39 Y N 5.751 126.169 120.300 0.197 0.000 2.420 39 Y HA 0.621 5.200 4.550 0.049 0.000 0.334 39 Y C 0.183 176.177 175.900 0.157 0.000 1.094 39 Y CA -0.625 57.618 58.100 0.239 0.000 1.126 39 Y CB 2.012 40.653 38.460 0.302 0.000 1.217 39 Y HN 0.640 nan 8.280 nan 0.000 0.462 40 I N 3.105 123.882 120.570 0.345 0.000 2.433 40 I HA 0.377 4.578 4.170 0.052 0.000 0.292 40 I C -0.999 175.240 176.117 0.204 0.000 1.001 40 I CA -0.933 60.538 61.300 0.285 0.000 1.119 40 I CB 1.128 39.309 38.000 0.303 0.000 1.289 40 I HN 0.574 nan 8.210 nan 0.000 0.438 41 K N 7.292 127.766 120.400 0.123 0.000 2.263 41 K HA 0.381 4.733 4.320 0.052 0.000 0.272 41 K C -0.484 176.138 176.600 0.037 0.000 1.033 41 K CA -0.751 55.578 56.287 0.070 0.000 0.884 41 K CB 0.712 33.239 32.500 0.045 0.000 1.107 41 K HN 0.501 nan 8.250 nan 0.000 0.460 42 R N 3.688 124.194 120.500 0.008 0.000 3.206 42 R HA -0.014 4.358 4.340 0.052 0.000 0.209 42 R C -0.441 175.804 176.300 -0.090 0.000 1.632 42 R CA 0.176 56.256 56.100 -0.033 0.000 1.234 42 R CB -0.481 29.802 30.300 -0.029 0.000 1.270 42 R HN 0.695 nan 8.270 nan 0.000 0.665 43 D N 0.641 121.014 120.400 -0.045 0.000 2.355 43 D HA -0.091 4.581 4.640 0.052 0.000 0.218 43 D C 0.975 177.261 176.300 -0.022 0.000 1.004 43 D CA 0.653 54.634 54.000 -0.032 0.000 0.880 43 D CB 0.365 41.203 40.800 0.062 0.000 0.911 43 D HN 0.432 nan 8.370 nan 0.000 0.528 44 D N -0.134 120.212 120.400 -0.090 0.000 2.349 44 D HA -0.087 4.584 4.640 0.052 0.000 0.224 44 D C 1.150 177.436 176.300 -0.023 0.000 1.029 44 D CA 0.229 54.157 54.000 -0.119 0.000 0.879 44 D CB -0.015 40.508 40.800 -0.462 0.000 0.906 44 D HN 0.301 nan 8.370 nan 0.000 0.528 45 L N 1.122 122.366 121.223 0.035 0.000 2.910 45 L HA 0.113 4.484 4.340 0.052 0.000 0.252 45 L C 1.596 178.658 176.870 0.321 0.000 1.195 45 L CA 0.073 55.045 54.840 0.220 0.000 1.003 45 L CB 0.300 42.575 42.059 0.360 0.000 1.328 45 L HN -0.041 nan 8.230 nan 0.000 0.540 46 T N -3.075 111.563 114.554 0.140 0.000 2.996 46 T HA -0.075 4.306 4.350 0.052 0.000 0.271 46 T C 1.736 176.589 174.700 0.255 0.000 1.126 46 T CA 1.118 63.301 62.100 0.137 0.000 1.103 46 T CB 0.026 68.922 68.868 0.046 0.000 0.870 46 T HN 0.555 nan 8.240 nan 0.000 0.528 47 G N 1.185 110.124 108.800 0.231 0.000 2.527 47 G HA2 -0.254 3.738 3.960 0.052 0.000 0.218 47 G HA3 -0.254 3.738 3.960 0.052 0.000 0.218 47 G C 0.002 174.955 174.900 0.088 0.000 1.177 47 G CA -0.003 45.195 45.100 0.163 0.000 0.695 47 G HN 0.709 nan 8.290 nan 0.000 0.517 48 L N 2.220 123.484 121.223 0.068 0.000 2.361 48 L HA 0.503 4.875 4.340 0.052 0.000 0.278 48 L C 1.610 178.510 176.870 0.049 0.000 1.113 48 L CA 1.309 56.168 54.840 0.030 0.000 0.849 48 L CB 0.507 42.559 42.059 -0.010 0.000 1.155 48 L HN 1.771 nan 8.230 nan 0.000 0.452 49 G N 4.669 113.512 108.800 0.072 0.000 2.557 49 G HA2 -0.379 3.612 3.960 0.052 0.000 0.292 49 G HA3 -0.379 3.612 3.960 0.052 0.000 0.292 49 G C 0.511 175.558 174.900 0.244 0.000 1.162 49 G CA 0.486 45.714 45.100 0.213 0.000 0.964 49 G HN 0.931 nan 8.290 nan 0.000 0.541 50 I N 0.507 121.257 120.570 0.300 0.000 3.928 50 I HA 0.554 4.755 4.170 0.052 0.000 0.335 50 I C 1.389 177.591 176.117 0.142 0.000 1.325 50 I CA 0.584 61.993 61.300 0.183 0.000 1.107 50 I CB -0.351 37.752 38.000 0.171 0.000 1.014 50 I HN 2.059 nan 8.210 nan 0.000 0.400 51 G N 1.487 110.369 108.800 0.135 0.000 2.598 51 G HA2 0.199 4.190 3.960 0.052 0.000 0.244 51 G HA3 0.199 4.190 3.960 0.052 0.000 0.244 51 G C 0.171 175.130 174.900 0.098 0.000 1.302 51 G CA -0.090 45.072 45.100 0.102 0.000 0.903 51 G HN 1.617 nan 8.290 nan 0.000 0.575 52 G N -1.689 107.158 108.800 0.078 0.000 2.498 52 G HA2 0.319 4.310 3.960 0.052 0.000 0.651 52 G HA3 0.319 4.310 3.960 0.052 0.000 0.651 52 G C 0.767 175.733 174.900 0.110 0.000 1.284 52 G CA 0.725 45.877 45.100 0.087 0.000 0.950 52 G HN 2.315 nan 8.290 nan 0.000 0.511 53 N N 0.118 118.902 118.700 0.139 0.000 2.223 53 N HA -0.122 4.650 4.740 0.052 0.000 0.185 53 N C 1.690 177.351 175.510 0.253 0.000 1.016 53 N CA 1.876 55.085 53.050 0.265 0.000 0.863 53 N CB -0.251 38.322 38.487 0.143 0.000 0.983 53 N HN 0.501 nan 8.380 nan 0.000 0.429 54 K N 0.795 121.291 120.400 0.160 0.000 2.057 54 K HA -0.028 4.324 4.320 0.052 0.000 0.207 54 K C 2.138 178.803 176.600 0.108 0.000 1.049 54 K CA 0.418 56.805 56.287 0.168 0.000 0.931 54 K CB -0.660 31.953 32.500 0.189 0.000 0.714 54 K HN 0.193 nan 8.250 nan 0.000 0.440 55 I N 1.538 122.146 120.570 0.062 0.000 2.143 55 I HA -0.312 3.889 4.170 0.052 0.000 0.245 55 I C 2.341 178.454 176.117 -0.007 0.000 1.068 55 I CA 1.515 62.823 61.300 0.013 0.000 1.326 55 I CB -0.427 37.583 38.000 0.015 0.000 1.028 55 I HN 0.146 nan 8.210 nan 0.000 0.412 56 R N -0.045 120.446 120.500 -0.015 0.000 2.120 56 R HA -0.154 4.218 4.340 0.052 0.000 0.234 56 R C 2.234 178.535 176.300 0.001 0.000 1.123 56 R CA 1.182 57.236 56.100 -0.077 0.000 0.975 56 R CB -0.296 29.848 30.300 -0.260 0.000 0.866 56 R HN 0.409 nan 8.270 nan 0.000 0.446 57 K N 0.138 120.586 120.400 0.080 0.000 2.062 57 K HA -0.026 4.326 4.320 0.052 0.000 0.205 57 K C 1.881 178.536 176.600 0.091 0.000 1.051 57 K CA 0.669 57.035 56.287 0.131 0.000 0.941 57 K CB -0.008 32.589 32.500 0.162 0.000 0.719 57 K HN 0.024 nan 8.250 nan 0.000 0.440 58 L N 1.985 123.236 121.223 0.048 0.000 2.189 58 L HA -0.178 4.193 4.340 0.052 0.000 0.214 58 L C 1.924 178.763 176.870 -0.051 0.000 1.097 58 L CA 1.652 56.490 54.840 -0.002 0.000 0.764 58 L CB -1.019 41.014 42.059 -0.043 0.000 0.900 58 L HN 0.273 nan 8.230 nan 0.000 0.436 59 E N -1.466 118.679 120.200 -0.091 0.000 2.204 59 E HA -0.226 4.155 4.350 0.052 0.000 0.195 59 E C 1.802 178.208 176.600 -0.322 0.000 0.990 59 E CA 1.247 57.512 56.400 -0.225 0.000 0.821 59 E CB -0.018 29.490 29.700 -0.319 0.000 0.750 59 E HN 0.552 nan 8.360 nan 0.000 0.477 60 Y N -0.657 119.629 120.300 -0.024 0.000 2.507 60 Y HA 0.087 4.668 4.550 0.053 0.000 0.263 60 Y C 1.849 177.734 175.900 -0.025 0.000 1.093 60 Y CA -0.123 57.963 58.100 -0.023 0.000 1.285 60 Y CB 0.470 38.898 38.460 -0.054 0.000 1.115 60 Y HN -0.057 nan 8.280 nan 0.000 0.533 61 L N -0.683 120.597 121.223 0.096 0.000 2.062 61 L HA -0.135 4.237 4.340 0.052 0.000 0.202 61 L C 1.921 178.704 176.870 -0.146 0.000 1.079 61 L CA 1.103 55.972 54.840 0.048 0.000 0.755 61 L CB -0.676 41.442 42.059 0.098 0.000 0.913 61 L HN 0.156 nan 8.230 nan 0.000 0.445 62 L N -0.119 121.012 121.223 -0.153 0.000 2.275 62 L HA -0.097 4.274 4.340 0.052 0.000 0.215 62 L C 2.526 179.292 176.870 -0.173 0.000 1.119 62 L CA 0.890 55.599 54.840 -0.219 0.000 0.790 62 L CB -0.941 41.025 42.059 -0.155 0.000 0.919 62 L HN 0.363 nan 8.230 nan 0.000 0.443 63 G N -0.131 108.600 108.800 -0.116 0.000 2.404 63 G HA2 -0.318 3.674 3.960 0.052 0.000 0.215 63 G HA3 -0.318 3.674 3.960 0.052 0.000 0.215 63 G C 1.143 176.013 174.900 -0.051 0.000 1.174 63 G CA 0.990 46.042 45.100 -0.079 0.000 0.780 63 G HN 0.345 nan 8.290 nan 0.000 0.537 64 D N 0.716 121.098 120.400 -0.030 0.000 2.088 64 D HA -0.036 4.635 4.640 0.052 0.000 0.191 64 D C 2.781 179.019 176.300 -0.105 0.000 0.992 64 D CA 1.916 55.920 54.000 0.006 0.000 0.831 64 D CB -0.461 40.393 40.800 0.091 0.000 0.973 64 D HN 0.221 nan 8.370 nan 0.000 0.447 65 A N 0.496 123.077 122.820 -0.398 0.000 1.894 65 A HA -0.238 4.113 4.320 0.052 0.000 0.220 65 A C 2.245 179.716 177.584 -0.190 0.000 1.237 65 A CA 1.985 53.697 52.037 -0.541 0.000 0.660 65 A CB -1.443 17.061 19.000 -0.827 0.000 0.835 65 A HN 0.455 nan 8.150 nan 0.000 0.461 66 L N -0.109 121.023 121.223 -0.151 0.000 2.784 66 L HA -0.064 4.307 4.340 0.052 0.000 0.247 66 L C 1.811 178.659 176.870 -0.036 0.000 1.162 66 L CA 0.532 55.326 54.840 -0.078 0.000 0.881 66 L CB -0.431 41.584 42.059 -0.073 0.000 1.032 66 L HN 0.367 nan 8.230 nan 0.000 0.446 67 S N -0.976 114.711 115.700 -0.021 0.000 2.811 67 S HA 0.065 4.567 4.470 0.052 0.000 0.237 67 S C 1.280 175.900 174.600 0.033 0.000 1.038 67 S CA -0.096 58.112 58.200 0.013 0.000 0.881 67 S CB 0.223 63.443 63.200 0.034 0.000 0.815 67 S HN 0.280 nan 8.310 nan 0.000 0.582 68 K N 2.246 122.681 120.400 0.060 0.000 2.773 68 K HA 0.145 4.496 4.320 0.052 0.000 0.222 68 K C 0.649 177.291 176.600 0.070 0.000 0.985 68 K CA 0.278 56.616 56.287 0.085 0.000 1.126 68 K CB -0.758 31.833 32.500 0.153 0.000 0.919 68 K HN 0.479 nan 8.250 nan 0.000 0.487 69 G N 1.403 110.228 108.800 0.041 0.000 2.421 69 G HA2 -0.316 3.675 3.960 0.052 0.000 0.300 69 G HA3 -0.316 3.675 3.960 0.052 0.000 0.300 69 G C 0.162 175.088 174.900 0.044 0.000 0.974 69 G CA 0.403 45.522 45.100 0.032 0.000 1.062 69 G HN 0.508 nan 8.290 nan 0.000 0.514 70 A N -0.089 122.761 122.820 0.050 0.000 2.271 70 A HA 0.708 5.060 4.320 0.052 0.000 0.288 70 A C 1.013 178.617 177.584 0.034 0.000 1.094 70 A CA 0.278 52.359 52.037 0.073 0.000 0.828 70 A CB 0.636 19.712 19.000 0.126 0.000 1.091 70 A HN 0.847 nan 8.150 nan 0.000 0.493 71 D N -0.612 119.813 120.400 0.041 0.000 2.602 71 D HA 0.167 4.838 4.640 0.052 0.000 0.265 71 D C -0.623 175.693 176.300 0.027 0.000 1.454 71 D CA 0.203 54.216 54.000 0.022 0.000 0.795 71 D CB 0.361 41.173 40.800 0.019 0.000 1.140 71 D HN 0.746 nan 8.370 nan 0.000 0.486 72 V N 0.872 120.814 119.914 0.046 0.000 3.055 72 V HA 0.153 4.305 4.120 0.052 0.000 0.249 72 V C -1.324 174.821 176.094 0.084 0.000 1.006 72 V CA -0.609 61.722 62.300 0.051 0.000 0.960 72 V CB 1.032 32.883 31.823 0.047 0.000 1.030 72 V HN -0.012 nan 8.190 nan 0.000 0.508 73 V N 7.321 127.283 119.914 0.080 0.000 2.775 73 V HA 0.504 4.655 4.120 0.052 0.000 0.299 73 V C 0.391 176.550 176.094 0.108 0.000 1.062 73 V CA 0.234 62.610 62.300 0.127 0.000 1.063 73 V CB 1.650 33.521 31.823 0.081 0.000 0.994 73 V HN 0.716 nan 8.190 nan 0.000 0.483 74 I N 3.149 123.799 120.570 0.133 0.000 2.689 74 I HA 0.646 4.847 4.170 0.052 0.000 0.299 74 I C -0.105 176.089 176.117 0.127 0.000 1.059 74 I CA -0.285 61.083 61.300 0.114 0.000 1.055 74 I CB 2.346 40.408 38.000 0.104 0.000 1.243 74 I HN 0.606 nan 8.210 nan 0.000 0.425 75 T N 3.143 117.776 114.554 0.132 0.000 2.762 75 T HA 0.745 5.126 4.350 0.052 0.000 0.301 75 T C -1.391 173.416 174.700 0.178 0.000 1.299 75 T CA -0.421 61.777 62.100 0.163 0.000 1.005 75 T CB 1.903 70.867 68.868 0.161 0.000 1.377 75 T HN 0.579 nan 8.240 nan 0.000 0.504 76 V N -1.479 118.556 119.914 0.201 0.000 3.165 76 V HA 1.115 5.267 4.120 0.052 0.000 0.309 76 V C 0.036 176.269 176.094 0.230 0.000 1.267 76 V CA 0.070 62.496 62.300 0.211 0.000 1.067 76 V CB 1.154 33.093 31.823 0.194 0.000 1.082 76 V HN 1.655 nan 8.190 nan 0.000 0.451 77 G N -0.907 108.070 108.800 0.294 0.000 2.359 77 G HA2 0.650 4.642 3.960 0.052 0.000 0.293 77 G HA3 0.650 4.642 3.960 0.052 0.000 0.293 77 G C -0.356 174.784 174.900 0.400 0.000 1.300 77 G CA 0.068 45.388 45.100 0.366 0.000 0.888 77 G HN 2.021 nan 8.290 nan 0.000 0.541 78 A N -1.099 121.933 122.820 0.354 0.000 2.325 78 A HA 0.616 4.968 4.320 0.052 0.000 0.260 78 A C 1.733 179.333 177.584 0.028 0.000 1.133 78 A CA 0.694 52.785 52.037 0.092 0.000 0.801 78 A CB 0.550 19.351 19.000 -0.332 0.000 1.092 78 A HN 1.741 nan 8.150 nan 0.000 0.504 79 V N 0.385 120.302 119.914 0.005 0.000 2.871 79 V HA -0.091 4.060 4.120 0.052 0.000 0.256 79 V C 1.883 178.100 176.094 0.205 0.000 1.082 79 V CA 2.102 64.450 62.300 0.080 0.000 1.105 79 V CB -0.985 30.817 31.823 -0.034 0.000 0.713 79 V HN 0.992 nan 8.190 nan 0.000 0.473 80 H N -1.806 117.450 119.070 0.310 0.000 2.551 80 H HA 0.204 4.789 4.556 0.048 0.000 0.271 80 H C 1.334 176.874 175.328 0.353 0.000 0.984 80 H CA 0.532 56.790 56.048 0.350 0.000 1.164 80 H CB -0.088 29.804 29.762 0.216 0.000 1.437 80 H HN 0.355 nan 8.280 nan 0.000 0.550 81 S N 1.658 117.393 115.700 0.058 0.000 2.887 81 S HA -0.077 4.424 4.470 0.052 0.000 0.337 81 S C 0.588 175.378 174.600 0.315 0.000 1.209 81 S CA -0.041 58.302 58.200 0.238 0.000 1.186 81 S CB -0.374 62.971 63.200 0.241 0.000 0.925 81 S HN 0.607 nan 8.310 nan 0.000 0.522 82 N N 4.213 123.118 118.700 0.341 0.000 2.013 82 N HA -0.198 4.574 4.740 0.052 0.000 0.195 82 N C 1.879 177.559 175.510 0.283 0.000 1.051 82 N CA 1.464 54.697 53.050 0.305 0.000 0.851 82 N CB -0.534 38.089 38.487 0.226 0.000 1.044 82 N HN 0.831 nan 8.380 nan 0.000 0.422 83 H N 1.090 120.237 119.070 0.128 0.000 2.297 83 H HA -0.271 4.315 4.556 0.050 0.000 0.289 83 H C 1.896 177.282 175.328 0.098 0.000 1.105 83 H CA 2.194 58.290 56.048 0.080 0.000 1.219 83 H CB -0.326 29.457 29.762 0.035 0.000 1.351 83 H HN 0.333 nan 8.280 nan 0.000 0.481 84 A N 0.883 123.786 122.820 0.138 0.000 1.892 84 A HA -0.219 4.133 4.320 0.052 0.000 0.218 84 A C 2.467 180.084 177.584 0.056 0.000 1.188 84 A CA 1.759 53.849 52.037 0.089 0.000 0.631 84 A CB -1.333 17.796 19.000 0.216 0.000 0.822 84 A HN 0.578 nan 8.150 nan 0.000 0.447 85 F N 0.663 120.624 119.950 0.019 0.000 2.014 85 F HA -0.142 4.402 4.527 0.029 0.000 0.295 85 F C 2.221 177.996 175.800 -0.041 0.000 1.145 85 F CA 2.075 60.078 58.000 0.004 0.000 1.178 85 F CB -0.938 38.082 39.000 0.033 0.000 0.972 85 F HN -0.000 nan 8.300 nan 0.000 0.476 86 V N 0.566 120.228 119.914 -0.420 0.000 2.439 86 V HA -0.392 3.760 4.120 0.052 0.000 0.253 86 V C 2.309 178.158 176.094 -0.409 0.000 1.074 86 V CA 2.584 64.579 62.300 -0.508 0.000 1.076 86 V CB -1.115 30.632 31.823 -0.127 0.000 0.664 86 V HN 0.610 nan 8.190 nan 0.000 0.461 87 T N -0.645 113.681 114.554 -0.380 0.000 2.896 87 T HA -0.019 4.363 4.350 0.052 0.000 0.263 87 T C 1.793 176.344 174.700 -0.248 0.000 1.050 87 T CA 1.189 63.088 62.100 -0.334 0.000 1.140 87 T CB -0.391 68.197 68.868 -0.467 0.000 0.877 87 T HN 0.622 nan 8.240 nan 0.000 0.457 88 G N 1.596 110.247 108.800 -0.249 0.000 2.464 88 G HA2 -0.123 3.868 3.960 0.052 0.000 0.214 88 G HA3 -0.123 3.868 3.960 0.052 0.000 0.214 88 G C 1.475 176.234 174.900 -0.234 0.000 1.218 88 G CA 0.515 45.508 45.100 -0.179 0.000 0.794 88 G HN 0.376 nan 8.290 nan 0.000 0.542 89 L N 1.317 122.287 121.223 -0.422 0.000 2.129 89 L HA 0.007 4.379 4.340 0.052 0.000 0.212 89 L C 3.086 179.799 176.870 -0.261 0.000 1.087 89 L CA 2.075 56.684 54.840 -0.386 0.000 0.757 89 L CB -0.403 41.232 42.059 -0.706 0.000 0.896 89 L HN 0.271 nan 8.230 nan 0.000 0.434 90 A N -1.046 121.611 122.820 -0.272 0.000 1.897 90 A HA -0.031 4.321 4.320 0.052 0.000 0.215 90 A C 2.464 179.965 177.584 -0.139 0.000 1.181 90 A CA 1.422 53.350 52.037 -0.182 0.000 0.620 90 A CB -1.071 17.824 19.000 -0.175 0.000 0.821 90 A HN 0.494 nan 8.150 nan 0.000 0.443 91 A N 0.303 123.040 122.820 -0.138 0.000 1.884 91 A HA -0.270 4.082 4.320 0.052 0.000 0.219 91 A C 2.104 179.638 177.584 -0.084 0.000 1.197 91 A CA 2.150 54.126 52.037 -0.101 0.000 0.637 91 A CB -0.605 18.346 19.000 -0.082 0.000 0.827 91 A HN 0.552 nan 8.150 nan 0.000 0.450 92 K N -0.633 119.716 120.400 -0.085 0.000 2.103 92 K HA -0.171 4.180 4.320 0.052 0.000 0.207 92 K C 2.238 178.802 176.600 -0.060 0.000 1.048 92 K CA 1.528 57.776 56.287 -0.064 0.000 0.930 92 K CB -0.153 32.310 32.500 -0.062 0.000 0.716 92 K HN 0.524 nan 8.250 nan 0.000 0.444 93 K N 1.337 121.693 120.400 -0.072 0.000 2.026 93 K HA -0.087 4.264 4.320 0.052 0.000 0.208 93 K C 1.751 178.318 176.600 -0.054 0.000 1.048 93 K CA 1.037 57.288 56.287 -0.061 0.000 0.929 93 K CB -0.025 32.434 32.500 -0.067 0.000 0.713 93 K HN 0.095 nan 8.250 nan 0.000 0.439 94 L N 0.767 121.953 121.223 -0.063 0.000 2.675 94 L HA 0.026 4.397 4.340 0.052 0.000 0.238 94 L C 0.556 177.397 176.870 -0.049 0.000 1.155 94 L CA 0.465 55.270 54.840 -0.059 0.000 0.881 94 L CB -0.501 41.515 42.059 -0.072 0.000 1.008 94 L HN 0.502 nan 8.230 nan 0.000 0.443 95 G N 1.044 109.817 108.800 -0.044 0.000 2.473 95 G HA2 -0.233 3.758 3.960 0.052 0.000 0.289 95 G HA3 -0.233 3.758 3.960 0.052 0.000 0.289 95 G C -0.545 174.336 174.900 -0.033 0.000 1.084 95 G CA -0.115 44.964 45.100 -0.034 0.000 1.215 95 G HN 0.239 nan 8.290 nan 0.000 0.527 96 L N -0.458 120.745 121.223 -0.035 0.000 2.502 96 L HA 0.603 4.975 4.340 0.052 0.000 0.253 96 L C -0.497 176.361 176.870 -0.021 0.000 1.070 96 L CA -1.331 53.492 54.840 -0.028 0.000 0.871 96 L CB 1.760 43.794 42.059 -0.041 0.000 1.487 96 L HN 0.136 nan 8.230 nan 0.000 0.408 97 D N -0.020 120.375 120.400 -0.008 0.000 2.487 97 D HA 0.816 5.488 4.640 0.052 0.000 0.262 97 D C -0.778 175.523 176.300 0.002 0.000 1.130 97 D CA -0.113 53.886 54.000 -0.001 0.000 1.038 97 D CB 1.901 42.708 40.800 0.012 0.000 1.142 97 D HN 0.641 nan 8.370 nan 0.000 0.575 98 A N 0.308 123.134 122.820 0.010 0.000 2.532 98 A HA 0.560 4.912 4.320 0.052 0.000 0.296 98 A C -1.419 176.186 177.584 0.036 0.000 1.058 98 A CA -0.571 51.476 52.037 0.018 0.000 0.729 98 A CB 0.686 19.679 19.000 -0.011 0.000 1.285 98 A HN 0.399 nan 8.150 nan 0.000 0.396 99 I N 2.830 123.435 120.570 0.059 0.000 2.389 99 I HA 0.355 4.556 4.170 0.052 0.000 0.288 99 I C -1.180 174.998 176.117 0.102 0.000 0.999 99 I CA -0.821 60.527 61.300 0.080 0.000 1.129 99 I CB 1.708 39.763 38.000 0.091 0.000 1.288 99 I HN 0.402 nan 8.210 nan 0.000 0.444 100 L N 7.596 128.887 121.223 0.113 0.000 2.265 100 L HA 0.345 4.717 4.340 0.052 0.000 0.289 100 L C 0.023 177.001 176.870 0.179 0.000 1.033 100 L CA -0.517 54.410 54.840 0.144 0.000 0.814 100 L CB 1.513 43.660 42.059 0.146 0.000 1.203 100 L HN 0.274 nan 8.230 nan 0.000 0.423 101 V N 5.380 125.420 119.914 0.210 0.000 2.218 101 V HA 0.329 4.481 4.120 0.052 0.000 0.261 101 V C 0.586 176.834 176.094 0.258 0.000 1.142 101 V CA -0.531 61.931 62.300 0.271 0.000 0.965 101 V CB -0.258 31.735 31.823 0.285 0.000 1.190 101 V HN 0.502 nan 8.190 nan 0.000 0.478 102 L N 3.244 124.599 121.223 0.219 0.000 2.479 102 L HA 0.675 5.046 4.340 0.052 0.000 0.249 102 L C 0.508 177.469 176.870 0.152 0.000 1.178 102 L CA -0.631 54.323 54.840 0.189 0.000 0.811 102 L CB 0.744 42.905 42.059 0.169 0.000 1.187 102 L HN 0.542 nan 8.230 nan 0.000 0.480 103 R N 0.403 120.972 120.500 0.116 0.000 2.549 103 R HA 0.602 4.974 4.340 0.052 0.000 0.291 103 R C -0.966 175.357 176.300 0.038 0.000 1.164 103 R CA 0.057 56.204 56.100 0.078 0.000 0.973 103 R CB 1.544 31.909 30.300 0.107 0.000 1.210 103 R HN 0.882 nan 8.270 nan 0.000 0.422 104 G N 2.348 111.148 108.800 0.001 0.000 2.369 104 G HA2 0.009 4.001 3.960 0.052 0.000 0.293 104 G HA3 0.009 4.001 3.960 0.052 0.000 0.293 104 G C -1.779 173.099 174.900 -0.037 0.000 1.301 104 G CA -1.000 44.100 45.100 -0.001 0.000 0.913 104 G HN 0.484 nan 8.290 nan 0.000 0.540 105 K N 0.862 121.259 120.400 -0.004 0.000 2.402 105 K HA 0.207 4.558 4.320 0.052 0.000 0.279 105 K C 0.431 177.000 176.600 -0.053 0.000 1.082 105 K CA 0.350 56.633 56.287 -0.007 0.000 1.080 105 K CB 0.290 32.811 32.500 0.035 0.000 0.899 105 K HN 0.537 nan 8.250 nan 0.000 0.469 106 E N 4.053 124.185 120.200 -0.113 0.000 1.939 106 E HA -0.043 4.339 4.350 0.052 0.000 0.259 106 E C -0.832 175.713 176.600 -0.092 0.000 1.259 106 E CA 0.299 56.560 56.400 -0.232 0.000 0.971 106 E CB 0.054 29.668 29.700 -0.143 0.000 1.055 106 E HN 0.499 nan 8.360 nan 0.000 0.420 107 E N 3.551 123.711 120.200 -0.067 0.000 2.158 107 E HA 0.123 4.505 4.350 0.052 0.000 0.271 107 E C -0.711 175.970 176.600 0.135 0.000 0.911 107 E CA -0.954 55.489 56.400 0.071 0.000 0.767 107 E CB 1.153 30.960 29.700 0.179 0.000 1.120 107 E HN 0.362 nan 8.360 nan 0.000 0.405 108 L N 5.526 126.828 121.223 0.131 0.000 2.533 108 L HA 0.102 4.474 4.340 0.052 0.000 0.239 108 L C -0.570 176.286 176.870 -0.023 0.000 1.376 108 L CA 0.610 55.521 54.840 0.119 0.000 1.240 108 L CB -1.194 40.908 42.059 0.071 0.000 1.487 108 L HN 0.389 nan 8.230 nan 0.000 0.419 109 K N -0.689 119.631 120.400 -0.134 0.000 2.575 109 K HA 0.844 5.195 4.320 0.052 0.000 0.279 109 K C 0.172 176.455 176.600 -0.528 0.000 0.969 109 K CA -0.600 55.519 56.287 -0.280 0.000 0.868 109 K CB 0.687 33.040 32.500 -0.245 0.000 1.457 109 K HN 0.131 nan 8.250 nan 0.000 0.426 110 G N 1.587 110.163 108.800 -0.373 0.000 2.528 110 G HA2 -0.331 3.660 3.960 0.052 0.000 0.262 110 G HA3 -0.331 3.660 3.960 0.052 0.000 0.262 110 G C 0.083 174.882 174.900 -0.168 0.000 1.200 110 G CA 0.351 45.292 45.100 -0.266 0.000 0.951 110 G HN 0.678 nan 8.290 nan 0.000 0.566 111 N N -0.849 117.836 118.700 -0.025 0.000 2.309 111 N HA -0.058 4.714 4.740 0.052 0.000 0.182 111 N C 1.789 177.311 175.510 0.018 0.000 1.018 111 N CA 1.776 54.800 53.050 -0.043 0.000 0.876 111 N CB -0.256 38.306 38.487 0.125 0.000 0.972 111 N HN 0.532 nan 8.380 nan 0.000 0.434 112 Y N 1.402 121.676 120.300 -0.044 0.000 2.395 112 Y HA 0.049 4.629 4.550 0.050 0.000 0.293 112 Y C 2.131 177.988 175.900 -0.073 0.000 1.123 112 Y CA 0.562 58.652 58.100 -0.017 0.000 1.227 112 Y CB -0.139 38.331 38.460 0.018 0.000 1.012 112 Y HN -0.019 nan 8.280 nan 0.000 0.552 113 L N -0.436 120.728 121.223 -0.099 0.000 2.072 113 L HA -0.159 4.213 4.340 0.052 0.000 0.205 113 L C 1.950 178.694 176.870 -0.210 0.000 1.079 113 L CA 1.596 56.337 54.840 -0.166 0.000 0.752 113 L CB -0.782 41.181 42.059 -0.160 0.000 0.906 113 L HN 0.336 nan 8.230 nan 0.000 0.436 114 L N -0.186 120.886 121.223 -0.252 0.000 1.994 114 L HA -0.244 4.127 4.340 0.052 0.000 0.208 114 L C 2.388 179.145 176.870 -0.188 0.000 1.071 114 L CA 1.501 56.151 54.840 -0.318 0.000 0.745 114 L CB -0.899 40.750 42.059 -0.683 0.000 0.892 114 L HN 0.252 nan 8.230 nan 0.000 0.431 115 D N 0.186 120.506 120.400 -0.132 0.000 2.200 115 D HA -0.218 4.453 4.640 0.052 0.000 0.192 115 D C 2.172 178.417 176.300 -0.092 0.000 1.008 115 D CA 1.362 55.354 54.000 -0.013 0.000 0.872 115 D CB -0.032 40.730 40.800 -0.063 0.000 0.923 115 D HN 0.196 nan 8.370 nan 0.000 0.447 116 K N 0.303 120.576 120.400 -0.211 0.000 2.007 116 K HA 0.020 4.371 4.320 0.052 0.000 0.206 116 K C 2.517 179.056 176.600 -0.102 0.000 1.047 116 K CA 0.115 56.294 56.287 -0.181 0.000 0.937 116 K CB -0.753 31.606 32.500 -0.236 0.000 0.718 116 K HN 0.262 nan 8.250 nan 0.000 0.438 117 I N 1.437 121.945 120.570 -0.103 0.000 2.091 117 I HA -0.335 3.867 4.170 0.052 0.000 0.240 117 I C 2.131 178.230 176.117 -0.031 0.000 1.046 117 I CA 1.450 62.708 61.300 -0.070 0.000 1.306 117 I CB -0.285 37.664 38.000 -0.085 0.000 1.018 117 I HN 0.134 nan 8.210 nan 0.000 0.404 118 M N 0.183 119.787 119.600 0.007 0.000 2.686 118 M HA 0.038 4.549 4.480 0.052 0.000 0.246 118 M C 1.620 177.931 176.300 0.018 0.000 1.096 118 M CA 1.052 56.380 55.300 0.047 0.000 1.076 118 M CB -1.464 31.229 32.600 0.154 0.000 1.504 118 M HN 0.548 nan 8.290 nan 0.000 0.524 119 G N 1.577 110.372 108.800 -0.008 0.000 2.168 119 G HA2 -0.257 3.735 3.960 0.052 0.000 0.257 119 G HA3 -0.257 3.735 3.960 0.052 0.000 0.257 119 G C 0.257 175.152 174.900 -0.009 0.000 0.997 119 G CA -0.014 45.075 45.100 -0.018 0.000 0.708 119 G HN 0.500 nan 8.290 nan 0.000 0.520 120 I N 0.538 121.112 120.570 0.007 0.000 2.754 120 I HA 0.147 4.348 4.170 0.052 0.000 0.285 120 I C 1.094 177.214 176.117 0.006 0.000 1.166 120 I CA -0.163 61.145 61.300 0.014 0.000 1.417 120 I CB 0.756 38.783 38.000 0.045 0.000 1.382 120 I HN 0.239 nan 8.210 nan 0.000 0.588 121 E N 4.138 124.348 120.200 0.017 0.000 2.344 121 E HA 0.128 4.509 4.350 0.052 0.000 0.270 121 E C -0.997 175.630 176.600 0.045 0.000 1.021 121 E CA -0.050 56.364 56.400 0.023 0.000 0.887 121 E CB 0.778 30.497 29.700 0.031 0.000 0.997 121 E HN 0.511 nan 8.360 nan 0.000 0.429 122 T N 5.331 119.910 114.554 0.041 0.000 2.792 122 T HA 0.438 4.820 4.350 0.052 0.000 0.280 122 T C -0.652 174.090 174.700 0.069 0.000 0.990 122 T CA -0.609 61.544 62.100 0.089 0.000 0.960 122 T CB 0.765 69.696 68.868 0.106 0.000 0.939 122 T HN 0.398 nan 8.240 nan 0.000 0.439 123 R N 2.441 122.984 120.500 0.072 0.000 2.473 123 R HA 0.592 4.963 4.340 0.052 0.000 0.303 123 R C -1.160 175.075 176.300 -0.109 0.000 1.002 123 R CA -0.613 55.455 56.100 -0.054 0.000 0.884 123 R CB 1.723 32.042 30.300 0.031 0.000 1.173 123 R HN 0.358 nan 8.270 nan 0.000 0.464 124 V N 3.340 123.095 119.914 -0.264 0.000 2.612 124 V HA 0.498 4.649 4.120 0.052 0.000 0.301 124 V C -0.860 174.944 176.094 -0.482 0.000 1.046 124 V CA -0.752 61.422 62.300 -0.210 0.000 0.946 124 V CB 1.344 33.091 31.823 -0.127 0.000 1.003 124 V HN 0.607 nan 8.190 nan 0.000 0.459 125 Y N 0.745 120.936 120.300 -0.181 0.000 2.301 125 Y HA 0.286 4.867 4.550 0.052 0.000 0.325 125 Y C -0.099 175.700 175.900 -0.168 0.000 1.103 125 Y CA -0.963 56.953 58.100 -0.306 0.000 1.182 125 Y CB 1.185 39.139 38.460 -0.844 0.000 1.139 125 Y HN 0.580 nan 8.280 nan 0.000 0.443 126 D N 3.283 123.706 120.400 0.039 0.000 2.383 126 D HA 0.370 5.042 4.640 0.052 0.000 0.275 126 D C -0.447 175.911 176.300 0.097 0.000 1.344 126 D CA 0.925 54.955 54.000 0.050 0.000 0.984 126 D CB 0.334 41.153 40.800 0.032 0.000 1.104 126 D HN 0.661 nan 8.370 nan 0.000 0.524 127 A N 3.616 126.505 122.820 0.114 0.000 2.572 127 A HA 0.402 4.753 4.320 0.052 0.000 0.295 127 A C -0.506 177.136 177.584 0.098 0.000 1.072 127 A CA -1.014 51.120 52.037 0.162 0.000 0.691 127 A CB 1.265 20.476 19.000 0.351 0.000 1.291 127 A HN 0.391 nan 8.150 nan 0.000 0.404 128 K N 1.938 122.385 120.400 0.078 0.000 2.386 128 K HA -0.172 4.180 4.320 0.052 0.000 0.255 128 K C 0.038 176.636 176.600 -0.004 0.000 1.134 128 K CA 0.833 57.140 56.287 0.034 0.000 1.203 128 K CB -0.068 32.454 32.500 0.036 0.000 0.768 128 K HN 0.731 nan 8.250 nan 0.000 0.501 129 D N 2.574 122.941 120.400 -0.054 0.000 2.393 129 D HA -0.130 4.542 4.640 0.052 0.000 0.220 129 D C 0.646 176.796 176.300 -0.250 0.000 0.974 129 D CA 1.251 55.145 54.000 -0.177 0.000 0.931 129 D CB 0.151 40.870 40.800 -0.135 0.000 0.889 129 D HN 0.709 nan 8.370 nan 0.000 0.512 130 S N -0.545 115.113 115.700 -0.070 0.000 2.711 130 S HA -0.132 4.370 4.470 0.052 0.000 0.237 130 S C 0.924 175.620 174.600 0.159 0.000 0.971 130 S CA -0.222 57.994 58.200 0.027 0.000 0.964 130 S CB -1.227 62.002 63.200 0.048 0.000 0.775 130 S HN 0.361 nan 8.310 nan 0.000 0.540 131 F N 0.484 120.460 119.950 0.042 0.000 3.074 131 F HA -0.179 4.379 4.527 0.051 0.000 0.287 131 F C 0.828 176.655 175.800 0.045 0.000 0.932 131 F CA 0.539 58.566 58.000 0.045 0.000 0.995 131 F CB -1.978 37.027 39.000 0.009 0.000 0.966 131 F HN 0.381 nan 8.300 nan 0.000 0.721 132 E N 0.132 120.443 120.200 0.185 0.000 2.335 132 E HA 0.060 4.442 4.350 0.052 0.000 0.191 132 E C 1.217 177.874 176.600 0.095 0.000 1.077 132 E CA -0.275 56.186 56.400 0.102 0.000 1.010 132 E CB 0.177 29.900 29.700 0.038 0.000 1.141 132 E HN 0.323 nan 8.360 nan 0.000 0.452 133 L N -0.226 121.136 121.223 0.233 0.000 2.492 133 L HA 0.026 4.398 4.340 0.052 0.000 0.223 133 L C 1.963 178.945 176.870 0.187 0.000 1.132 133 L CA 0.824 55.898 54.840 0.390 0.000 0.850 133 L CB -0.885 41.398 42.059 0.373 0.000 0.966 133 L HN 0.338 nan 8.230 nan 0.000 0.454 134 M N 1.154 120.824 119.600 0.117 0.000 2.623 134 M HA -0.214 4.297 4.480 0.052 0.000 0.258 134 M C 1.809 178.098 176.300 -0.018 0.000 1.067 134 M CA 1.391 56.723 55.300 0.054 0.000 1.068 134 M CB -0.263 32.361 32.600 0.040 0.000 1.409 134 M HN 0.326 nan 8.290 nan 0.000 0.504 135 K N -2.399 117.940 120.400 -0.101 0.000 2.313 135 K HA 0.050 4.402 4.320 0.052 0.000 0.197 135 K C 1.202 177.659 176.600 -0.239 0.000 1.061 135 K CA 0.866 57.031 56.287 -0.202 0.000 0.980 135 K CB -0.731 31.580 32.500 -0.314 0.000 0.888 135 K HN 0.250 nan 8.250 nan 0.000 0.502 136 Y N 1.288 121.498 120.300 -0.149 0.000 2.373 136 Y HA 0.140 4.721 4.550 0.052 0.000 0.293 136 Y C 2.529 178.354 175.900 -0.125 0.000 1.129 136 Y CA 0.876 58.814 58.100 -0.271 0.000 1.226 136 Y CB -0.464 37.633 38.460 -0.605 0.000 1.000 136 Y HN 0.253 nan 8.280 nan 0.000 0.549 137 A N 0.243 123.116 122.820 0.088 0.000 1.873 137 A HA -0.142 4.210 4.320 0.052 0.000 0.215 137 A C 2.149 179.760 177.584 0.045 0.000 1.186 137 A CA 1.647 53.736 52.037 0.087 0.000 0.616 137 A CB -0.335 18.713 19.000 0.080 0.000 0.823 137 A HN 0.300 nan 8.150 nan 0.000 0.442 138 E N 0.390 120.592 120.200 0.004 0.000 2.017 138 E HA -0.204 4.178 4.350 0.052 0.000 0.193 138 E C 1.830 178.428 176.600 -0.003 0.000 0.997 138 E CA 1.431 57.824 56.400 -0.012 0.000 0.804 138 E CB -0.767 28.910 29.700 -0.039 0.000 0.757 138 E HN 0.766 nan 8.360 nan 0.000 0.448 139 E N 0.730 120.921 120.200 -0.014 0.000 2.114 139 E HA -0.188 4.194 4.350 0.052 0.000 0.199 139 E C 2.263 178.886 176.600 0.037 0.000 1.008 139 E CA 0.980 57.383 56.400 0.004 0.000 0.810 139 E CB -0.241 29.461 29.700 0.003 0.000 0.739 139 E HN 0.234 nan 8.360 nan 0.000 0.456 140 I N 0.533 121.139 120.570 0.060 0.000 2.286 140 I HA -0.264 3.937 4.170 0.052 0.000 0.248 140 I C 2.360 178.515 176.117 0.062 0.000 1.115 140 I CA 1.003 62.354 61.300 0.084 0.000 1.392 140 I CB -0.246 37.826 38.000 0.120 0.000 1.065 140 I HN 0.109 nan 8.210 nan 0.000 0.418 141 A N -0.336 122.511 122.820 0.045 0.000 2.119 141 A HA -0.141 4.210 4.320 0.052 0.000 0.216 141 A C 2.078 179.676 177.584 0.024 0.000 1.152 141 A CA 1.018 53.076 52.037 0.034 0.000 0.708 141 A CB -0.213 18.798 19.000 0.019 0.000 0.805 141 A HN 0.320 nan 8.150 nan 0.000 0.460 142 E N 0.685 120.897 120.200 0.021 0.000 2.014 142 E HA -0.152 4.230 4.350 0.052 0.000 0.190 142 E C 1.898 178.511 176.600 0.022 0.000 0.980 142 E CA 1.534 57.943 56.400 0.015 0.000 0.807 142 E CB -0.387 29.319 29.700 0.009 0.000 0.770 142 E HN 0.398 nan 8.360 nan 0.000 0.451 143 E N -0.038 120.180 120.200 0.030 0.000 2.171 143 E HA -0.168 4.213 4.350 0.052 0.000 0.197 143 E C 1.909 178.530 176.600 0.034 0.000 0.997 143 E CA 0.890 57.310 56.400 0.033 0.000 0.810 143 E CB -0.512 29.213 29.700 0.043 0.000 0.738 143 E HN 0.290 nan 8.360 nan 0.000 0.467 144 L N 0.460 121.706 121.223 0.038 0.000 2.217 144 L HA 0.034 4.405 4.340 0.052 0.000 0.211 144 L C 1.965 178.855 176.870 0.032 0.000 1.107 144 L CA 1.669 56.532 54.840 0.038 0.000 0.783 144 L CB -0.289 41.797 42.059 0.046 0.000 0.919 144 L HN 0.008 nan 8.230 nan 0.000 0.442 145 K N -0.507 119.909 120.400 0.028 0.000 2.366 145 K HA 0.034 4.385 4.320 0.052 0.000 0.198 145 K C 0.578 177.190 176.600 0.020 0.000 1.044 145 K CA 0.393 56.694 56.287 0.023 0.000 0.973 145 K CB 0.160 32.671 32.500 0.018 0.000 0.767 145 K HN 0.255 nan 8.250 nan 0.000 0.475 146 R N 0.383 120.896 120.500 0.021 0.000 4.141 146 R HA 0.116 4.487 4.340 0.052 0.000 0.281 146 R C -0.068 176.245 176.300 0.021 0.000 1.608 146 R CA 0.126 56.237 56.100 0.019 0.000 1.426 146 R CB 0.343 30.654 30.300 0.019 0.000 1.432 146 R HN 0.143 nan 8.270 nan 0.000 0.708 147 E N -1.025 119.188 120.200 0.021 0.000 2.436 147 E HA 0.054 4.436 4.350 0.052 0.000 0.167 147 E C 0.563 177.175 176.600 0.020 0.000 0.898 147 E CA 0.401 56.813 56.400 0.021 0.000 1.354 147 E CB 1.033 30.748 29.700 0.024 0.000 1.442 147 E HN 0.496 nan 8.360 nan 0.000 0.671 148 G N 2.160 110.972 108.800 0.020 0.000 2.179 148 G HA2 -0.301 3.690 3.960 0.052 0.000 0.260 148 G HA3 -0.301 3.690 3.960 0.052 0.000 0.260 148 G C 0.191 175.105 174.900 0.023 0.000 0.977 148 G CA 0.274 45.386 45.100 0.020 0.000 0.641 148 G HN 0.061 nan 8.290 nan 0.000 0.533 149 R N 0.875 121.390 120.500 0.026 0.000 2.248 149 R HA 0.282 4.654 4.340 0.052 0.000 0.328 149 R C 0.023 176.344 176.300 0.036 0.000 1.067 149 R CA -0.150 55.968 56.100 0.030 0.000 0.924 149 R CB 0.526 30.845 30.300 0.032 0.000 1.013 149 R HN 0.284 nan 8.270 nan 0.000 0.454 150 K N 5.482 125.906 120.400 0.041 0.000 2.292 150 K HA 0.186 4.538 4.320 0.052 0.000 0.290 150 K C -2.039 174.604 176.600 0.072 0.000 1.083 150 K CA -1.313 55.005 56.287 0.052 0.000 0.918 150 K CB 0.723 33.256 32.500 0.054 0.000 1.089 150 K HN 0.336 nan 8.250 nan 0.000 0.473 151 P HA 0.168 nan 4.420 nan 0.000 0.287 151 P C -1.404 175.991 177.300 0.157 0.000 1.296 151 P CA -0.617 62.543 63.100 0.100 0.000 0.811 151 P CB 0.856 32.598 31.700 0.071 0.000 1.211 152 Y N -0.502 119.813 120.300 0.024 0.000 2.307 152 Y HA 0.323 4.905 4.550 0.053 0.000 0.323 152 Y C -1.121 174.797 175.900 0.030 0.000 1.100 152 Y CA -0.677 57.437 58.100 0.024 0.000 1.140 152 Y CB 1.302 39.774 38.460 0.020 0.000 1.159 152 Y HN -0.010 nan 8.280 nan 0.000 0.436 153 V N 7.176 127.028 119.914 -0.104 0.000 2.465 153 V HA 0.409 4.560 4.120 0.052 0.000 0.279 153 V C 0.042 176.130 176.094 -0.010 0.000 1.045 153 V CA -0.435 61.852 62.300 -0.022 0.000 0.938 153 V CB 1.199 32.987 31.823 -0.057 0.000 0.986 153 V HN 0.583 nan 8.190 nan 0.000 0.467 154 I N 5.767 126.398 120.570 0.103 0.000 2.406 154 I HA 0.407 4.608 4.170 0.052 0.000 0.290 154 I C -2.605 173.559 176.117 0.079 0.000 0.999 154 I CA -2.241 59.138 61.300 0.133 0.000 1.124 154 I CB 2.233 40.378 38.000 0.241 0.000 1.289 154 I HN 0.385 nan 8.210 nan 0.000 0.441 155 P HA 0.177 nan 4.420 nan 0.000 0.271 155 P C -2.431 174.783 177.300 -0.143 0.000 1.226 155 P CA -1.091 61.976 63.100 -0.055 0.000 0.765 155 P CB -0.049 31.614 31.700 -0.061 0.000 0.835 156 P HA -0.204 nan 4.420 nan 0.000 0.251 156 P C 1.018 178.027 177.300 -0.485 0.000 1.105 156 P CA 2.146 65.000 63.100 -0.410 0.000 0.775 156 P CB -0.523 30.836 31.700 -0.570 0.000 0.689 157 G N 3.489 111.816 108.800 -0.789 0.000 2.198 157 G HA2 -0.131 3.861 3.960 0.052 0.000 0.260 157 G HA3 -0.131 3.861 3.960 0.052 0.000 0.260 157 G C 0.817 175.427 174.900 -0.483 0.000 1.025 157 G CA 0.456 45.075 45.100 -0.801 0.000 0.769 157 G HN 1.049 nan 8.290 nan 0.000 0.507 158 G N -1.198 107.381 108.800 -0.368 0.000 2.305 158 G HA2 0.118 4.109 3.960 0.052 0.000 0.287 158 G HA3 0.118 4.109 3.960 0.052 0.000 0.287 158 G C 0.820 175.682 174.900 -0.063 0.000 1.036 158 G CA 1.130 46.204 45.100 -0.044 0.000 0.887 158 G HN 2.292 nan 8.290 nan 0.000 0.505 159 A N 0.088 122.835 122.820 -0.122 0.000 3.051 159 A HA 0.631 4.983 4.320 0.052 0.000 0.257 159 A C 0.977 178.521 177.584 -0.067 0.000 1.785 159 A CA 1.061 53.038 52.037 -0.101 0.000 1.420 159 A CB -0.231 18.688 19.000 -0.135 0.000 1.063 159 A HN 1.658 nan 8.150 nan 0.000 0.630 160 S N 0.387 116.062 115.700 -0.042 0.000 2.532 160 S HA 0.624 5.126 4.470 0.052 0.000 0.301 160 S C -2.072 172.496 174.600 -0.052 0.000 1.083 160 S CA -1.482 56.698 58.200 -0.034 0.000 1.025 160 S CB 1.605 64.806 63.200 0.002 0.000 1.056 160 S HN 0.128 nan 8.310 nan 0.000 0.494 161 P HA -0.068 nan 4.420 nan 0.000 0.216 161 P C 1.290 178.489 177.300 -0.168 0.000 1.153 161 P CA 0.708 63.747 63.100 -0.101 0.000 0.858 161 P CB 0.068 31.715 31.700 -0.090 0.000 0.789 162 I N -0.788 119.688 120.570 -0.157 0.000 2.546 162 I HA -0.019 4.182 4.170 0.052 0.000 0.255 162 I C 2.002 178.042 176.117 -0.130 0.000 1.163 162 I CA 1.277 62.437 61.300 -0.234 0.000 1.457 162 I CB -1.105 36.823 38.000 -0.121 0.000 1.092 162 I HN -0.128 nan 8.210 nan 0.000 0.434 163 G N -1.459 107.327 108.800 -0.023 0.000 2.464 163 G HA2 -0.150 3.841 3.960 0.052 0.000 0.217 163 G HA3 -0.150 3.841 3.960 0.052 0.000 0.217 163 G C 1.584 176.504 174.900 0.034 0.000 1.138 163 G CA 0.914 46.047 45.100 0.056 0.000 0.793 163 G HN 0.320 nan 8.290 nan 0.000 0.539 164 T N 1.813 116.348 114.554 -0.033 0.000 2.720 164 T HA -0.102 4.279 4.350 0.052 0.000 0.268 164 T C 2.325 176.997 174.700 -0.047 0.000 1.037 164 T CA 0.834 62.917 62.100 -0.029 0.000 1.144 164 T CB -0.269 68.557 68.868 -0.070 0.000 0.864 164 T HN 0.195 nan 8.240 nan 0.000 0.444 165 L N 0.816 121.919 121.223 -0.201 0.000 2.450 165 L HA -0.093 4.279 4.340 0.052 0.000 0.225 165 L C 2.757 179.553 176.870 -0.124 0.000 1.145 165 L CA 0.792 55.428 54.840 -0.341 0.000 0.801 165 L CB -1.176 40.340 42.059 -0.906 0.000 0.924 165 L HN 0.333 nan 8.230 nan 0.000 0.447 166 G N -0.188 108.657 108.800 0.075 0.000 2.545 166 G HA2 -0.314 3.677 3.960 0.052 0.000 0.217 166 G HA3 -0.314 3.677 3.960 0.052 0.000 0.217 166 G C 1.222 176.122 174.900 -0.001 0.000 1.218 166 G CA 0.812 46.011 45.100 0.165 0.000 0.787 166 G HN 0.307 nan 8.290 nan 0.000 0.571 167 Y N 0.161 120.480 120.300 0.033 0.000 2.519 167 Y HA 0.123 4.699 4.550 0.043 0.000 0.287 167 Y C 2.846 178.756 175.900 0.017 0.000 1.128 167 Y CA -0.002 58.110 58.100 0.021 0.000 1.282 167 Y CB 0.087 38.548 38.460 0.002 0.000 1.027 167 Y HN 0.039 nan 8.280 nan 0.000 0.551 168 V N 0.039 120.004 119.914 0.085 0.000 2.594 168 V HA -0.290 3.861 4.120 0.052 0.000 0.253 168 V C 2.428 178.545 176.094 0.038 0.000 1.069 168 V CA 2.028 64.350 62.300 0.036 0.000 1.082 168 V CB -0.413 31.390 31.823 -0.033 0.000 0.680 168 V HN 0.335 nan 8.190 nan 0.000 0.469 169 R N -0.047 120.477 120.500 0.040 0.000 2.112 169 R HA 0.048 4.419 4.340 0.052 0.000 0.216 169 R C 2.278 178.587 176.300 0.015 0.000 1.080 169 R CA 1.080 57.220 56.100 0.066 0.000 0.996 169 R CB -0.282 30.104 30.300 0.143 0.000 0.902 169 R HN 0.443 nan 8.270 nan 0.000 0.449 170 A N 0.862 123.642 122.820 -0.066 0.000 2.019 170 A HA -0.114 4.238 4.320 0.052 0.000 0.219 170 A C 2.108 179.704 177.584 0.019 0.000 1.164 170 A CA 1.575 53.547 52.037 -0.108 0.000 0.644 170 A CB -0.535 18.257 19.000 -0.347 0.000 0.805 170 A HN 0.337 nan 8.150 nan 0.000 0.449 171 V N -2.408 117.544 119.914 0.064 0.000 2.488 171 V HA 0.072 4.224 4.120 0.052 0.000 0.246 171 V C 2.232 178.371 176.094 0.076 0.000 1.046 171 V CA 1.819 64.170 62.300 0.084 0.000 1.053 171 V CB -1.432 30.440 31.823 0.081 0.000 0.679 171 V HN 0.339 nan 8.190 nan 0.000 0.458 172 G N -0.216 108.629 108.800 0.076 0.000 2.408 172 G HA2 -0.234 3.758 3.960 0.052 0.000 0.217 172 G HA3 -0.234 3.758 3.960 0.052 0.000 0.217 172 G C 1.540 176.493 174.900 0.088 0.000 1.150 172 G CA 0.855 46.021 45.100 0.110 0.000 0.776 172 G HN 0.631 nan 8.290 nan 0.000 0.542 173 E N -0.069 120.161 120.200 0.051 0.000 2.152 173 E HA 0.027 4.409 4.350 0.052 0.000 0.192 173 E C 2.295 178.906 176.600 0.019 0.000 0.983 173 E CA 0.191 56.602 56.400 0.019 0.000 0.818 173 E CB -0.113 29.575 29.700 -0.020 0.000 0.758 173 E HN 0.488 nan 8.360 nan 0.000 0.467 174 I N 0.531 121.126 120.570 0.042 0.000 2.830 174 I HA -0.118 4.083 4.170 0.052 0.000 0.263 174 I C 2.120 178.269 176.117 0.055 0.000 1.230 174 I CA 0.590 61.929 61.300 0.067 0.000 1.480 174 I CB 0.009 38.079 38.000 0.116 0.000 1.095 174 I HN 0.130 nan 8.210 nan 0.000 0.455 175 A N -0.323 122.530 122.820 0.056 0.000 2.095 175 A HA -0.009 4.342 4.320 0.052 0.000 0.212 175 A C 2.208 179.805 177.584 0.021 0.000 1.162 175 A CA 0.867 52.934 52.037 0.050 0.000 0.753 175 A CB -0.379 18.687 19.000 0.111 0.000 0.840 175 A HN 0.239 nan 8.150 nan 0.000 0.468 176 T N 0.417 114.980 114.554 0.014 0.000 3.014 176 T HA -0.074 4.307 4.350 0.052 0.000 0.263 176 T C 2.048 176.733 174.700 -0.026 0.000 1.078 176 T CA 1.542 63.634 62.100 -0.013 0.000 1.135 176 T CB -0.051 68.809 68.868 -0.012 0.000 0.895 176 T HN 0.849 nan 8.240 nan 0.000 0.480 177 Q N -0.078 119.709 119.800 -0.022 0.000 2.387 177 Q HA 0.298 4.669 4.340 0.052 0.000 0.212 177 Q C 1.259 177.227 176.000 -0.054 0.000 0.925 177 Q CA 0.116 55.902 55.803 -0.029 0.000 0.901 177 Q CB -0.206 28.521 28.738 -0.017 0.000 1.020 177 Q HN 0.114 nan 8.270 nan 0.000 0.545 178 S N 1.481 117.140 115.700 -0.069 0.000 2.673 178 S HA -0.060 4.441 4.470 0.052 0.000 0.308 178 S C 0.625 175.098 174.600 -0.212 0.000 1.246 178 S CA 0.003 58.105 58.200 -0.163 0.000 1.077 178 S CB 0.338 63.399 63.200 -0.232 0.000 0.814 178 S HN 0.346 nan 8.310 nan 0.000 0.503 179 E N 3.036 123.092 120.200 -0.239 0.000 2.452 179 E HA 0.090 4.471 4.350 0.052 0.000 0.197 179 E C 0.012 176.429 176.600 -0.305 0.000 1.022 179 E CA 0.220 56.496 56.400 -0.207 0.000 0.890 179 E CB 0.345 29.962 29.700 -0.138 0.000 0.918 179 E HN 0.395 nan 8.360 nan 0.000 0.496 180 V N 3.514 123.107 119.914 -0.533 0.000 2.483 180 V HA 0.141 4.293 4.120 0.052 0.000 0.295 180 V C -0.010 175.559 176.094 -0.875 0.000 1.035 180 V CA -0.934 60.952 62.300 -0.691 0.000 0.896 180 V CB 1.777 32.999 31.823 -1.002 0.000 0.986 180 V HN 0.041 nan 8.190 nan 0.000 0.447 181 K N 5.001 125.092 120.400 -0.516 0.000 2.266 181 K HA 0.435 4.786 4.320 0.052 0.000 0.274 181 K C -0.828 175.639 176.600 -0.223 0.000 1.090 181 K CA -0.129 55.940 56.287 -0.362 0.000 0.925 181 K CB 0.295 32.698 32.500 -0.162 0.000 1.225 181 K HN 0.412 nan 8.250 nan 0.000 0.458 182 F N 1.720 121.668 119.950 -0.003 0.000 2.429 182 F HA 0.056 4.615 4.527 0.053 0.000 0.348 182 F C 1.362 177.187 175.800 0.041 0.000 1.109 182 F CA -0.500 57.521 58.000 0.035 0.000 1.232 182 F CB 0.853 39.880 39.000 0.046 0.000 1.157 182 F HN 0.461 nan 8.300 nan 0.000 0.564 183 D N 0.351 120.915 120.400 0.273 0.000 2.201 183 D HA -0.028 4.643 4.640 0.052 0.000 0.209 183 D C 0.736 177.119 176.300 0.139 0.000 0.961 183 D CA 0.945 55.040 54.000 0.158 0.000 0.861 183 D CB 0.315 41.188 40.800 0.121 0.000 0.997 183 D HN 0.416 nan 8.370 nan 0.000 0.486 184 S N -0.395 115.387 115.700 0.136 0.000 2.588 184 S HA 0.650 5.152 4.470 0.052 0.000 0.275 184 S C -1.138 173.488 174.600 0.043 0.000 1.130 184 S CA -0.868 57.385 58.200 0.088 0.000 0.855 184 S CB 1.997 65.233 63.200 0.061 0.000 1.116 184 S HN 0.008 nan 8.310 nan 0.000 0.472 185 I N 2.479 123.073 120.570 0.039 0.000 2.468 185 I HA 0.425 4.626 4.170 0.052 0.000 0.285 185 I C -0.657 175.483 176.117 0.039 0.000 1.039 185 I CA -0.939 60.363 61.300 0.004 0.000 1.074 185 I CB 2.030 40.048 38.000 0.029 0.000 1.228 185 I HN 0.516 nan 8.210 nan 0.000 0.436 186 V N 6.166 126.123 119.914 0.071 0.000 3.109 186 V HA 0.693 4.845 4.120 0.052 0.000 0.317 186 V C -0.102 176.064 176.094 0.121 0.000 1.074 186 V CA -0.761 61.619 62.300 0.134 0.000 1.033 186 V CB 2.256 34.206 31.823 0.211 0.000 1.111 186 V HN 0.553 nan 8.190 nan 0.000 0.458 187 V N 0.304 120.300 119.914 0.137 0.000 2.769 187 V HA 0.549 4.701 4.120 0.052 0.000 0.247 187 V C -0.096 176.048 176.094 0.083 0.000 1.794 187 V CA -0.190 62.132 62.300 0.036 0.000 0.860 187 V CB 0.975 32.731 31.823 -0.111 0.000 1.327 187 V HN 1.724 nan 8.190 nan 0.000 0.476 188 A N 4.829 127.733 122.820 0.140 0.000 2.536 188 A HA 0.703 5.054 4.320 0.052 0.000 0.234 188 A C 0.662 178.302 177.584 0.093 0.000 1.076 188 A CA 0.587 52.730 52.037 0.176 0.000 0.769 188 A CB 0.468 19.635 19.000 0.278 0.000 1.020 188 A HN 2.510 nan 8.150 nan 0.000 0.508 189 A N 1.367 124.246 122.820 0.098 0.000 2.363 189 A HA 0.617 4.968 4.320 0.052 0.000 0.296 189 A C 0.723 178.339 177.584 0.055 0.000 1.237 189 A CA 0.135 52.184 52.037 0.020 0.000 0.773 189 A CB 0.649 19.615 19.000 -0.057 0.000 1.153 189 A HN 1.532 nan 8.150 nan 0.000 0.473 190 G N 0.844 109.687 108.800 0.071 0.000 2.680 190 G HA2 0.188 4.180 3.960 0.052 0.000 0.224 190 G HA3 0.188 4.180 3.960 0.052 0.000 0.224 190 G C 1.603 176.476 174.900 -0.045 0.000 1.454 190 G CA 1.170 46.326 45.100 0.093 0.000 0.900 190 G HN 1.229 nan 8.290 nan 0.000 0.570 191 S N -0.905 114.729 115.700 -0.110 0.000 2.486 191 S HA 0.381 4.883 4.470 0.052 0.000 0.220 191 S C 1.782 176.312 174.600 -0.117 0.000 1.011 191 S CA 1.150 59.253 58.200 -0.162 0.000 0.921 191 S CB 0.327 63.379 63.200 -0.246 0.000 0.785 191 S HN 1.819 nan 8.310 nan 0.000 0.517 192 G N -0.096 108.642 108.800 -0.103 0.000 2.184 192 G HA2 -0.144 3.847 3.960 0.052 0.000 0.206 192 G HA3 -0.144 3.847 3.960 0.052 0.000 0.206 192 G C 0.963 175.810 174.900 -0.089 0.000 0.995 192 G CA 0.069 45.115 45.100 -0.090 0.000 0.651 192 G HN 0.931 nan 8.290 nan 0.000 0.511 193 G N 0.140 108.881 108.800 -0.097 0.000 2.403 193 G HA2 0.093 4.084 3.960 0.052 0.000 0.216 193 G HA3 0.093 4.084 3.960 0.052 0.000 0.216 193 G C 1.626 176.474 174.900 -0.087 0.000 1.154 193 G CA 2.401 47.458 45.100 -0.072 0.000 0.784 193 G HN 0.624 nan 8.290 nan 0.000 0.538 194 T N 1.055 115.496 114.554 -0.187 0.000 2.777 194 T HA -0.003 4.378 4.350 0.052 0.000 0.266 194 T C 2.281 176.828 174.700 -0.255 0.000 1.040 194 T CA 0.633 62.489 62.100 -0.407 0.000 1.141 194 T CB -0.122 68.417 68.868 -0.549 0.000 0.868 194 T HN 0.119 nan 8.240 nan 0.000 0.444 195 L N 0.319 121.450 121.223 -0.153 0.000 2.072 195 L HA -0.019 4.352 4.340 0.052 0.000 0.205 195 L C 2.852 179.691 176.870 -0.051 0.000 1.079 195 L CA 1.061 55.848 54.840 -0.089 0.000 0.752 195 L CB -0.592 41.425 42.059 -0.070 0.000 0.906 195 L HN 0.275 nan 8.230 nan 0.000 0.436 196 A N 0.072 122.862 122.820 -0.049 0.000 1.834 196 A HA -0.200 4.151 4.320 0.052 0.000 0.216 196 A C 2.299 179.879 177.584 -0.007 0.000 1.203 196 A CA 1.908 53.927 52.037 -0.029 0.000 0.621 196 A CB -1.625 17.353 19.000 -0.037 0.000 0.841 196 A HN 0.463 nan 8.150 nan 0.000 0.446 197 G N -0.488 108.321 108.800 0.014 0.000 2.513 197 G HA2 -0.277 3.715 3.960 0.052 0.000 0.219 197 G HA3 -0.277 3.715 3.960 0.052 0.000 0.219 197 G C 1.570 176.520 174.900 0.084 0.000 1.160 197 G CA 1.105 46.239 45.100 0.057 0.000 0.767 197 G HN 0.443 nan 8.290 nan 0.000 0.571 198 L N 0.573 121.856 121.223 0.100 0.000 2.042 198 L HA -0.115 4.257 4.340 0.052 0.000 0.210 198 L C 2.923 179.826 176.870 0.054 0.000 1.076 198 L CA 2.097 56.996 54.840 0.099 0.000 0.749 198 L CB -0.366 41.718 42.059 0.041 0.000 0.893 198 L HN 0.265 nan 8.230 nan 0.000 0.432 199 S N -0.103 115.612 115.700 0.026 0.000 2.357 199 S HA -0.148 4.354 4.470 0.052 0.000 0.221 199 S C 1.841 176.448 174.600 0.012 0.000 1.031 199 S CA 0.875 59.085 58.200 0.017 0.000 0.982 199 S CB -0.276 62.927 63.200 0.004 0.000 0.853 199 S HN 0.412 nan 8.310 nan 0.000 0.458 200 L N 1.363 122.589 121.223 0.005 0.000 2.043 200 L HA -0.168 4.204 4.340 0.052 0.000 0.212 200 L C 2.389 179.258 176.870 -0.001 0.000 1.075 200 L CA 1.676 56.514 54.840 -0.005 0.000 0.752 200 L CB -1.015 41.033 42.059 -0.018 0.000 0.891 200 L HN 0.462 nan 8.230 nan 0.000 0.432 201 G N -0.264 108.544 108.800 0.012 0.000 2.453 201 G HA2 -0.269 3.723 3.960 0.052 0.000 0.215 201 G HA3 -0.269 3.723 3.960 0.052 0.000 0.215 201 G C 1.530 176.433 174.900 0.006 0.000 1.201 201 G CA 0.859 45.966 45.100 0.012 0.000 0.784 201 G HN 0.331 nan 8.290 nan 0.000 0.545 202 L N 0.590 121.827 121.223 0.023 0.000 1.963 202 L HA -0.229 4.143 4.340 0.052 0.000 0.220 202 L C 3.156 180.027 176.870 0.003 0.000 1.076 202 L CA 1.898 56.751 54.840 0.022 0.000 0.772 202 L CB -0.553 41.529 42.059 0.038 0.000 0.892 202 L HN 0.396 nan 8.230 nan 0.000 0.435 203 S N -0.146 115.556 115.700 0.004 0.000 2.380 203 S HA -0.253 4.249 4.470 0.052 0.000 0.229 203 S C 1.929 176.519 174.600 -0.018 0.000 1.043 203 S CA 1.784 59.982 58.200 -0.003 0.000 1.038 203 S CB -0.418 62.781 63.200 -0.002 0.000 0.872 203 S HN 0.340 nan 8.310 nan 0.000 0.456 204 I N 0.818 121.373 120.570 -0.025 0.000 2.226 204 I HA -0.142 4.059 4.170 0.052 0.000 0.245 204 I C 1.935 178.001 176.117 -0.084 0.000 1.100 204 I CA 1.188 62.461 61.300 -0.045 0.000 1.374 204 I CB -0.253 37.722 38.000 -0.041 0.000 1.057 204 I HN 0.327 nan 8.210 nan 0.000 0.413 205 L N 0.211 121.377 121.223 -0.095 0.000 2.554 205 L HA -0.013 4.359 4.340 0.052 0.000 0.226 205 L C 0.905 177.733 176.870 -0.070 0.000 1.137 205 L CA 0.201 54.954 54.840 -0.146 0.000 0.863 205 L CB -0.543 41.442 42.059 -0.123 0.000 0.985 205 L HN 0.440 nan 8.230 nan 0.000 0.451 206 N N 1.459 120.137 118.700 -0.038 0.000 2.721 206 N HA -0.174 4.598 4.740 0.052 0.000 0.249 206 N C -0.168 175.342 175.510 -0.000 0.000 1.072 206 N CA 0.452 53.494 53.050 -0.014 0.000 0.710 206 N CB -0.256 38.223 38.487 -0.013 0.000 0.993 206 N HN 0.310 nan 8.380 nan 0.000 0.547 207 E N 0.700 120.904 120.200 0.006 0.000 2.331 207 E HA 0.071 4.453 4.350 0.052 0.000 0.272 207 E C 0.055 176.674 176.600 0.031 0.000 1.036 207 E CA -0.243 56.169 56.400 0.022 0.000 0.864 207 E CB 0.683 30.402 29.700 0.032 0.000 1.035 207 E HN 0.193 nan 8.360 nan 0.000 0.408 208 D N 2.485 122.905 120.400 0.034 0.000 3.008 208 D HA 0.134 4.806 4.640 0.052 0.000 0.242 208 D C -0.500 175.834 176.300 0.056 0.000 1.222 208 D CA 0.039 54.062 54.000 0.039 0.000 0.883 208 D CB -0.630 40.190 40.800 0.033 0.000 1.110 208 D HN 0.260 nan 8.370 nan 0.000 0.455 209 I N 0.884 121.494 120.570 0.067 0.000 2.377 209 I HA 0.349 4.551 4.170 0.052 0.000 0.293 209 I C 0.492 176.657 176.117 0.081 0.000 0.987 209 I CA -1.022 60.334 61.300 0.094 0.000 1.185 209 I CB 1.636 39.709 38.000 0.123 0.000 1.341 209 I HN -0.240 nan 8.210 nan 0.000 0.455 210 R N 6.173 126.725 120.500 0.086 0.000 2.234 210 R HA 0.309 4.680 4.340 0.052 0.000 0.324 210 R C -2.462 173.884 176.300 0.077 0.000 1.054 210 R CA -1.612 54.535 56.100 0.078 0.000 0.912 210 R CB 0.421 30.770 30.300 0.083 0.000 1.030 210 R HN 0.226 nan 8.270 nan 0.000 0.455 211 P HA 0.062 nan 4.420 nan 0.000 0.273 211 P C -0.802 176.536 177.300 0.063 0.000 1.428 211 P CA -0.088 63.044 63.100 0.053 0.000 0.995 211 P CB 0.668 32.389 31.700 0.035 0.000 1.286 212 V N 4.240 124.205 119.914 0.085 0.000 2.318 212 V HA 0.497 4.648 4.120 0.052 0.000 0.271 212 V C 1.014 177.174 176.094 0.110 0.000 1.030 212 V CA -0.509 61.873 62.300 0.136 0.000 0.844 212 V CB 1.159 33.094 31.823 0.187 0.000 1.015 212 V HN 0.516 nan 8.190 nan 0.000 0.460 213 G N 5.208 114.053 108.800 0.075 0.000 2.338 213 G HA2 0.571 4.563 3.960 0.052 0.000 0.298 213 G HA3 0.571 4.563 3.960 0.052 0.000 0.298 213 G C -0.310 174.643 174.900 0.089 0.000 1.140 213 G CA -0.491 44.634 45.100 0.041 0.000 0.860 213 G HN 0.522 nan 8.290 nan 0.000 0.470 214 I N 2.965 123.598 120.570 0.106 0.000 2.317 214 I HA 0.221 4.423 4.170 0.052 0.000 0.286 214 I C 1.263 177.455 176.117 0.126 0.000 1.119 214 I CA -1.000 60.395 61.300 0.158 0.000 1.228 214 I CB -0.047 38.031 38.000 0.129 0.000 1.476 214 I HN 0.554 nan 8.210 nan 0.000 0.514 215 A N 4.964 127.791 122.820 0.013 0.000 2.613 215 A HA 0.151 4.503 4.320 0.052 0.000 0.230 215 A C 1.096 178.737 177.584 0.096 0.000 1.051 215 A CA 0.651 52.636 52.037 -0.087 0.000 0.754 215 A CB 0.293 19.053 19.000 -0.399 0.000 0.979 215 A HN 0.727 nan 8.150 nan 0.000 0.510 216 V N -0.081 119.901 119.914 0.115 0.000 3.252 216 V HA 0.642 4.793 4.120 0.052 0.000 0.320 216 V C 0.649 176.876 176.094 0.221 0.000 1.459 216 V CA 0.706 63.131 62.300 0.207 0.000 1.095 216 V CB -0.715 31.248 31.823 0.235 0.000 0.997 216 V HN 1.634 nan 8.190 nan 0.000 0.469 217 G N 0.647 109.539 108.800 0.154 0.000 3.206 217 G HA2 0.341 4.332 3.960 0.052 0.000 0.146 217 G HA3 0.341 4.332 3.960 0.052 0.000 0.146 217 G C -0.455 174.530 174.900 0.143 0.000 1.214 217 G CA -0.309 44.895 45.100 0.172 0.000 1.297 217 G HN 0.384 nan 8.290 nan 0.000 0.659 218 R N -0.484 120.090 120.500 0.124 0.000 2.873 218 R HA 0.392 4.764 4.340 0.052 0.000 0.267 218 R C 0.098 176.527 176.300 0.215 0.000 1.009 218 R CA 0.902 57.090 56.100 0.147 0.000 1.152 218 R CB 0.064 30.436 30.300 0.121 0.000 1.047 218 R HN 0.540 nan 8.270 nan 0.000 0.470 219 F N 0.005 119.975 119.950 0.034 0.000 1.853 219 F HA 0.090 4.651 4.527 0.056 0.000 0.305 219 F C 1.584 177.388 175.800 0.008 0.000 1.060 219 F CA 0.314 58.326 58.000 0.020 0.000 1.226 219 F CB -0.295 38.716 39.000 0.017 0.000 1.600 219 F HN 0.811 nan 8.300 nan 0.000 0.480 220 G N 1.426 110.299 108.800 0.122 0.000 3.534 220 G HA2 -0.509 3.482 3.960 0.052 0.000 0.278 220 G HA3 -0.509 3.482 3.960 0.052 0.000 0.278 220 G C 0.836 175.711 174.900 -0.043 0.000 0.991 220 G CA 2.348 47.446 45.100 -0.004 0.000 0.904 220 G HN 0.504 nan 8.290 nan 0.000 1.258 221 E N -2.098 118.112 120.200 0.018 0.000 2.564 221 E HA 0.235 4.617 4.350 0.052 0.000 0.203 221 E C 2.326 178.960 176.600 0.057 0.000 0.867 221 E CA 0.978 57.385 56.400 0.012 0.000 1.250 221 E CB -0.479 29.221 29.700 0.000 0.000 1.215 221 E HN 0.556 nan 8.360 nan 0.000 0.566 222 V N 1.651 121.605 119.914 0.066 0.000 2.220 222 V HA -0.331 3.821 4.120 0.052 0.000 0.250 222 V C 2.319 178.469 176.094 0.093 0.000 1.056 222 V CA 2.881 65.222 62.300 0.068 0.000 1.016 222 V CB -0.476 31.386 31.823 0.066 0.000 0.639 222 V HN 0.598 nan 8.190 nan 0.000 0.446 223 M N -1.093 118.596 119.600 0.149 0.000 2.195 223 M HA -0.200 4.312 4.480 0.052 0.000 0.260 223 M C 2.010 178.397 176.300 0.145 0.000 1.066 223 M CA 2.725 58.108 55.300 0.138 0.000 1.089 223 M CB -0.228 32.468 32.600 0.160 0.000 1.377 223 M HN 0.545 nan 8.290 nan 0.000 0.411 224 T N -1.277 113.423 114.554 0.243 0.000 3.033 224 T HA 0.026 4.407 4.350 0.052 0.000 0.248 224 T C 1.730 176.484 174.700 0.090 0.000 1.040 224 T CA 1.083 63.307 62.100 0.206 0.000 1.133 224 T CB 0.138 69.191 68.868 0.309 0.000 0.895 224 T HN 0.456 nan 8.240 nan 0.000 0.465 225 S N 0.919 116.659 115.700 0.067 0.000 2.329 225 S HA -0.042 4.459 4.470 0.052 0.000 0.215 225 S C 2.087 176.701 174.600 0.022 0.000 1.031 225 S CA 1.517 59.736 58.200 0.032 0.000 0.985 225 S CB -0.289 62.924 63.200 0.022 0.000 0.917 225 S HN 0.448 nan 8.310 nan 0.000 0.441 226 K N 0.474 120.888 120.400 0.024 0.000 2.160 226 K HA -0.160 4.191 4.320 0.052 0.000 0.206 226 K C 2.119 178.719 176.600 -0.001 0.000 1.047 226 K CA 1.487 57.779 56.287 0.008 0.000 0.930 226 K CB -0.352 32.154 32.500 0.009 0.000 0.720 226 K HN 0.392 nan 8.250 nan 0.000 0.450 227 L N 1.541 122.769 121.223 0.008 0.000 2.017 227 L HA -0.190 4.181 4.340 0.052 0.000 0.208 227 L C 1.490 178.355 176.870 -0.008 0.000 1.073 227 L CA 2.036 56.872 54.840 -0.007 0.000 0.745 227 L CB -0.669 41.390 42.059 0.000 0.000 0.894 227 L HN 0.166 nan 8.230 nan 0.000 0.432 228 D N -0.469 119.932 120.400 0.002 0.000 2.117 228 D HA -0.224 4.448 4.640 0.052 0.000 0.197 228 D C 1.929 178.225 176.300 -0.007 0.000 0.987 228 D CA 1.556 55.556 54.000 -0.002 0.000 0.829 228 D CB -0.277 40.526 40.800 0.004 0.000 0.961 228 D HN 0.648 nan 8.370 nan 0.000 0.460 229 N N 0.829 119.525 118.700 -0.007 0.000 2.025 229 N HA -0.140 4.632 4.740 0.052 0.000 0.194 229 N C 2.233 177.732 175.510 -0.018 0.000 1.044 229 N CA 0.476 53.519 53.050 -0.012 0.000 0.851 229 N CB -0.114 38.366 38.487 -0.011 0.000 1.036 229 N HN 0.049 nan 8.380 nan 0.000 0.422 230 L N 1.362 122.571 121.223 -0.023 0.000 2.010 230 L HA -0.215 4.156 4.340 0.052 0.000 0.219 230 L C 2.414 179.264 176.870 -0.034 0.000 1.077 230 L CA 1.577 56.398 54.840 -0.032 0.000 0.773 230 L CB -0.408 41.628 42.059 -0.038 0.000 0.892 230 L HN 0.429 nan 8.230 nan 0.000 0.436 231 I N -1.075 119.479 120.570 -0.028 0.000 3.176 231 I HA -0.258 3.943 4.170 0.052 0.000 0.275 231 I C 2.275 178.378 176.117 -0.023 0.000 1.298 231 I CA 0.988 62.271 61.300 -0.027 0.000 1.445 231 I CB -0.164 37.824 38.000 -0.020 0.000 1.075 231 I HN 0.326 nan 8.210 nan 0.000 0.482 232 K N 1.127 121.515 120.400 -0.021 0.000 2.029 232 K HA -0.103 4.248 4.320 0.052 0.000 0.205 232 K C 1.840 178.428 176.600 -0.019 0.000 1.042 232 K CA 1.255 57.532 56.287 -0.016 0.000 0.949 232 K CB -0.067 32.426 32.500 -0.012 0.000 0.740 232 K HN 0.376 nan 8.250 nan 0.000 0.442 233 E N 0.644 120.830 120.200 -0.023 0.000 2.130 233 E HA -0.237 4.145 4.350 0.052 0.000 0.196 233 E C 1.952 178.530 176.600 -0.036 0.000 0.998 233 E CA 1.214 57.599 56.400 -0.026 0.000 0.806 233 E CB -0.209 29.474 29.700 -0.030 0.000 0.738 233 E HN 0.380 nan 8.360 nan 0.000 0.459 234 A N 1.787 124.577 122.820 -0.050 0.000 1.883 234 A HA -0.159 4.192 4.320 0.052 0.000 0.217 234 A C 2.472 180.022 177.584 -0.057 0.000 1.186 234 A CA 1.953 53.944 52.037 -0.076 0.000 0.624 234 A CB -0.777 18.177 19.000 -0.076 0.000 0.822 234 A HN 0.313 nan 8.150 nan 0.000 0.444 235 A N -0.471 122.329 122.820 -0.033 0.000 1.930 235 A HA -0.146 4.206 4.320 0.052 0.000 0.217 235 A C 1.876 179.461 177.584 0.000 0.000 1.175 235 A CA 1.589 53.617 52.037 -0.015 0.000 0.627 235 A CB -0.518 18.475 19.000 -0.012 0.000 0.815 235 A HN 0.642 nan 8.150 nan 0.000 0.443 236 E N -0.541 119.659 120.200 -0.001 0.000 2.268 236 E HA -0.069 4.312 4.350 0.052 0.000 0.195 236 E C 1.813 178.431 176.600 0.031 0.000 0.995 236 E CA 0.458 56.864 56.400 0.010 0.000 0.836 236 E CB -0.148 29.554 29.700 0.004 0.000 0.763 236 E HN 0.629 nan 8.360 nan 0.000 0.491 237 L N 0.300 121.540 121.223 0.028 0.000 2.095 237 L HA -0.091 4.280 4.340 0.052 0.000 0.204 237 L C 1.889 178.874 176.870 0.192 0.000 1.080 237 L CA 0.838 55.729 54.840 0.084 0.000 0.759 237 L CB 0.116 42.154 42.059 -0.035 0.000 0.914 237 L HN 0.179 nan 8.230 nan 0.000 0.439 238 L N -0.487 120.805 121.223 0.114 0.000 2.591 238 L HA 0.174 4.546 4.340 0.052 0.000 0.228 238 L C 0.977 177.885 176.870 0.064 0.000 1.133 238 L CA 0.338 55.258 54.840 0.133 0.000 0.880 238 L CB -0.603 41.498 42.059 0.070 0.000 1.033 238 L HN 0.416 nan 8.230 nan 0.000 0.450 239 G N 1.597 110.425 108.800 0.047 0.000 2.367 239 G HA2 -0.177 3.815 3.960 0.052 0.000 0.295 239 G HA3 -0.177 3.815 3.960 0.052 0.000 0.295 239 G C -0.422 174.485 174.900 0.012 0.000 1.019 239 G CA 0.585 45.698 45.100 0.022 0.000 1.224 239 G HN 0.270 nan 8.290 nan 0.000 0.510 240 V N -0.625 119.294 119.914 0.009 0.000 3.216 240 V HA 0.880 5.031 4.120 0.052 0.000 0.302 240 V C 0.096 176.189 176.094 -0.000 0.000 1.286 240 V CA -0.516 61.786 62.300 0.002 0.000 1.048 240 V CB 1.924 33.748 31.823 0.001 0.000 1.081 240 V HN 0.814 nan 8.190 nan 0.000 0.442 241 K N 2.028 122.427 120.400 -0.002 0.000 2.132 241 K HA 0.622 4.974 4.320 0.052 0.000 0.240 241 K C -0.792 175.805 176.600 -0.004 0.000 1.036 241 K CA 0.486 56.771 56.287 -0.002 0.000 0.888 241 K CB 1.469 33.968 32.500 -0.002 0.000 1.071 241 K HN 1.006 nan 8.250 nan 0.000 0.502 242 V N 1.630 121.542 119.914 -0.003 0.000 2.547 242 V HA 0.406 4.557 4.120 0.052 0.000 0.299 242 V C -1.119 174.975 176.094 -0.001 0.000 1.040 242 V CA -0.468 61.831 62.300 -0.003 0.000 0.913 242 V CB 1.725 33.545 31.823 -0.004 0.000 0.992 242 V HN 0.832 nan 8.190 nan 0.000 0.449 243 E N 4.680 124.880 120.200 0.000 0.000 2.731 243 E HA 0.342 4.724 4.350 0.052 0.000 0.220 243 E C -0.513 176.090 176.600 0.006 0.000 1.087 243 E CA -0.248 56.154 56.400 0.003 0.000 1.020 243 E CB 0.953 30.655 29.700 0.004 0.000 1.339 243 E HN 0.729 nan 8.360 nan 0.000 0.444 244 V N 2.064 121.980 119.914 0.004 0.000 3.858 244 V HA -0.335 3.816 4.120 0.052 0.000 0.532 244 V C 1.192 177.290 176.094 0.006 0.000 0.683 244 V CA 1.224 63.527 62.300 0.005 0.000 2.076 244 V CB -0.924 30.903 31.823 0.007 0.000 2.467 244 V HN 0.812 nan 8.190 nan 0.000 0.517 245 R N 7.274 127.777 120.500 0.004 0.000 2.829 245 R HA 0.083 4.454 4.340 0.052 0.000 0.267 245 R C -1.548 174.755 176.300 0.005 0.000 0.985 245 R CA -0.034 56.068 56.100 0.003 0.000 1.128 245 R CB 0.069 30.370 30.300 0.003 0.000 1.010 245 R HN 0.660 nan 8.270 nan 0.000 0.449 246 P HA 0.122 nan 4.420 nan 0.000 0.318 246 P C -0.888 176.406 177.300 -0.009 0.000 1.309 246 P CA -0.164 62.940 63.100 0.006 0.000 0.736 246 P CB 0.485 32.187 31.700 0.003 0.000 1.440 247 E N -1.610 118.582 120.200 -0.013 0.000 2.243 247 E HA 0.599 4.980 4.350 0.052 0.000 0.260 247 E C -0.936 175.580 176.600 -0.140 0.000 0.985 247 E CA -0.717 55.626 56.400 -0.094 0.000 0.858 247 E CB 0.933 30.623 29.700 -0.016 0.000 1.210 247 E HN 0.131 nan 8.360 nan 0.000 0.411 248 L N 2.099 123.130 121.223 -0.321 0.000 2.409 248 L HA 0.222 4.593 4.340 0.052 0.000 0.262 248 L C -1.965 174.784 176.870 -0.203 0.000 1.346 248 L CA -0.107 54.607 54.840 -0.210 0.000 0.848 248 L CB 0.241 42.214 42.059 -0.143 0.000 1.006 248 L HN 0.414 nan 8.230 nan 0.000 0.505 249 Y N 0.795 121.177 120.300 0.136 0.000 2.402 249 Y HA 0.298 4.879 4.550 0.051 0.000 0.333 249 Y C 0.929 176.976 175.900 0.245 0.000 1.076 249 Y CA -0.311 57.932 58.100 0.239 0.000 1.299 249 Y CB 0.417 39.080 38.460 0.337 0.000 1.197 249 Y HN 0.397 nan 8.280 nan 0.000 0.517 250 D N 2.881 123.478 120.400 0.329 0.000 2.343 250 D HA 0.004 4.676 4.640 0.052 0.000 0.255 250 D C -1.074 175.261 176.300 0.058 0.000 1.187 250 D CA 0.228 54.356 54.000 0.212 0.000 0.875 250 D CB 0.370 41.374 40.800 0.340 0.000 1.136 250 D HN 0.636 nan 8.370 nan 0.000 0.469 251 Y N 1.276 121.632 120.300 0.093 0.000 2.720 251 Y HA 0.038 4.620 4.550 0.054 0.000 0.264 251 Y C 1.479 177.499 175.900 0.201 0.000 0.989 251 Y CA -0.349 57.777 58.100 0.044 0.000 1.100 251 Y CB 0.428 38.958 38.460 0.115 0.000 1.196 251 Y HN 0.386 nan 8.280 nan 0.000 0.631 252 S N -1.520 114.347 115.700 0.278 0.000 2.558 252 S HA 0.004 4.505 4.470 0.052 0.000 0.217 252 S C 0.554 175.451 174.600 0.495 0.000 0.975 252 S CA 0.068 58.490 58.200 0.371 0.000 0.912 252 S CB -0.525 62.821 63.200 0.242 0.000 0.776 252 S HN 0.358 nan 8.310 nan 0.000 0.526 253 F N 1.139 121.142 119.950 0.088 0.000 3.018 253 F HA -0.118 4.441 4.527 0.053 0.000 0.287 253 F C 1.550 177.364 175.800 0.025 0.000 0.813 253 F CA 0.680 58.707 58.000 0.045 0.000 1.209 253 F CB -1.767 37.245 39.000 0.021 0.000 1.321 253 F HN 0.552 nan 8.300 nan 0.000 0.477 254 G N -0.468 108.415 108.800 0.139 0.000 2.659 254 G HA2 -0.215 3.776 3.960 0.052 0.000 0.212 254 G HA3 -0.215 3.776 3.960 0.052 0.000 0.212 254 G C 0.058 175.022 174.900 0.107 0.000 1.226 254 G CA 0.293 45.453 45.100 0.099 0.000 0.739 254 G HN 1.013 nan 8.290 nan 0.000 0.528 255 E N -0.754 119.517 120.200 0.119 0.000 2.356 255 E HA 0.581 4.963 4.350 0.052 0.000 0.275 255 E C -0.608 176.071 176.600 0.132 0.000 0.904 255 E CA -1.311 55.157 56.400 0.112 0.000 0.757 255 E CB 1.729 31.465 29.700 0.059 0.000 1.232 255 E HN 0.616 nan 8.360 nan 0.000 0.442 256 Y N 2.158 122.469 120.300 0.018 0.000 2.712 256 Y HA 0.264 4.844 4.550 0.049 0.000 0.333 256 Y C 1.361 177.226 175.900 -0.058 0.000 1.225 256 Y CA 2.014 60.111 58.100 -0.005 0.000 1.499 256 Y CB 0.601 39.076 38.460 0.024 0.000 1.288 256 Y HN 0.940 nan 8.280 nan 0.000 0.575 257 G N 3.932 112.364 108.800 -0.613 0.000 2.143 257 G HA2 -0.327 3.665 3.960 0.052 0.000 0.249 257 G HA3 -0.327 3.665 3.960 0.052 0.000 0.249 257 G C 0.114 174.743 174.900 -0.453 0.000 0.981 257 G CA 0.209 44.899 45.100 -0.683 0.000 0.665 257 G HN 0.771 nan 8.290 nan 0.000 0.528 258 K N 0.386 120.618 120.400 -0.280 0.000 2.258 258 K HA 0.651 5.002 4.320 0.052 0.000 0.284 258 K C 0.164 176.579 176.600 -0.308 0.000 1.051 258 K CA -0.673 55.471 56.287 -0.238 0.000 0.923 258 K CB 0.318 32.761 32.500 -0.096 0.000 1.046 258 K HN 0.191 nan 8.250 nan 0.000 0.474 259 I N 4.824 125.200 120.570 -0.323 0.000 2.371 259 I HA 0.133 4.334 4.170 0.052 0.000 0.282 259 I C 0.154 176.089 176.117 -0.303 0.000 1.031 259 I CA -0.589 60.514 61.300 -0.327 0.000 1.180 259 I CB 1.362 39.188 38.000 -0.290 0.000 1.336 259 I HN 0.666 nan 8.210 nan 0.000 0.467 260 T N 1.071 115.372 114.554 -0.421 0.000 2.943 260 T HA 0.386 4.767 4.350 0.052 0.000 0.284 260 T C 1.346 175.863 174.700 -0.305 0.000 1.015 260 T CA -0.405 61.486 62.100 -0.350 0.000 1.042 260 T CB 1.849 70.467 68.868 -0.417 0.000 1.055 260 T HN 0.600 nan 8.240 nan 0.000 0.500 261 G N 0.462 109.149 108.800 -0.189 0.000 2.564 261 G HA2 -0.070 3.922 3.960 0.052 0.000 0.216 261 G HA3 -0.070 3.922 3.960 0.052 0.000 0.216 261 G C 0.923 175.717 174.900 -0.177 0.000 1.124 261 G CA 0.568 45.580 45.100 -0.147 0.000 0.764 261 G HN 0.818 nan 8.290 nan 0.000 0.550 262 E N -0.490 119.548 120.200 -0.271 0.000 2.201 262 E HA 0.073 4.454 4.350 0.052 0.000 0.193 262 E C 2.580 178.887 176.600 -0.488 0.000 0.957 262 E CA 0.152 56.324 56.400 -0.379 0.000 0.858 262 E CB -0.012 29.460 29.700 -0.380 0.000 0.816 262 E HN 0.223 nan 8.360 nan 0.000 0.475 263 V N 1.080 120.656 119.914 -0.563 0.000 2.667 263 V HA -0.138 4.013 4.120 0.052 0.000 0.252 263 V C 2.104 178.063 176.094 -0.225 0.000 1.065 263 V CA 1.652 63.706 62.300 -0.409 0.000 1.083 263 V CB -0.679 30.835 31.823 -0.516 0.000 0.692 263 V HN 0.306 nan 8.190 nan 0.000 0.468 264 A N -0.447 122.239 122.820 -0.223 0.000 1.874 264 A HA -0.168 4.183 4.320 0.052 0.000 0.214 264 A C 2.187 179.713 177.584 -0.096 0.000 1.189 264 A CA 1.549 53.502 52.037 -0.141 0.000 0.615 264 A CB -0.417 18.502 19.000 -0.136 0.000 0.830 264 A HN 0.462 nan 8.150 nan 0.000 0.443 265 Q N -0.590 119.153 119.800 -0.095 0.000 2.079 265 Q HA -0.066 4.306 4.340 0.052 0.000 0.200 265 Q C 1.708 177.699 176.000 -0.016 0.000 0.974 265 Q CA 1.485 57.258 55.803 -0.049 0.000 0.840 265 Q CB -0.408 28.307 28.738 -0.039 0.000 0.898 265 Q HN 0.552 nan 8.270 nan 0.000 0.430 266 I N -0.096 120.471 120.570 -0.004 0.000 2.700 266 I HA -0.175 4.027 4.170 0.052 0.000 0.261 266 I C 1.478 177.619 176.117 0.040 0.000 1.219 266 I CA 0.856 62.203 61.300 0.079 0.000 1.463 266 I CB -0.011 38.097 38.000 0.179 0.000 1.092 266 I HN 0.283 nan 8.210 nan 0.000 0.452 267 I N -0.223 120.340 120.570 -0.012 0.000 2.206 267 I HA -0.234 3.967 4.170 0.052 0.000 0.239 267 I C 2.601 178.693 176.117 -0.041 0.000 1.078 267 I CA 1.054 62.334 61.300 -0.034 0.000 1.367 267 I CB -0.460 37.512 38.000 -0.047 0.000 1.078 267 I HN 0.135 nan 8.210 nan 0.000 0.413 268 R N 1.566 122.044 120.500 -0.038 0.000 2.127 268 R HA -0.198 4.174 4.340 0.052 0.000 0.238 268 R C 2.159 178.444 176.300 -0.025 0.000 1.134 268 R CA 1.508 57.587 56.100 -0.034 0.000 0.975 268 R CB -0.001 30.279 30.300 -0.032 0.000 0.865 268 R HN 0.312 nan 8.270 nan 0.000 0.447 269 K N -0.261 120.132 120.400 -0.010 0.000 1.984 269 K HA -0.080 4.271 4.320 0.052 0.000 0.209 269 K C 2.041 178.631 176.600 -0.016 0.000 1.046 269 K CA 1.716 58.006 56.287 0.005 0.000 0.934 269 K CB -0.112 32.414 32.500 0.045 0.000 0.717 269 K HN 0.018 nan 8.250 nan 0.000 0.438 270 V N 1.033 120.917 119.914 -0.050 0.000 2.343 270 V HA -0.180 3.972 4.120 0.052 0.000 0.247 270 V C 2.375 178.402 176.094 -0.112 0.000 1.051 270 V CA 2.155 64.362 62.300 -0.156 0.000 1.036 270 V CB -1.149 30.444 31.823 -0.383 0.000 0.654 270 V HN 0.513 nan 8.190 nan 0.000 0.451 271 G N 0.730 109.484 108.800 -0.077 0.000 2.434 271 G HA2 -0.267 3.724 3.960 0.052 0.000 0.214 271 G HA3 -0.267 3.724 3.960 0.052 0.000 0.214 271 G C 1.750 176.629 174.900 -0.036 0.000 1.202 271 G CA 1.624 46.694 45.100 -0.049 0.000 0.788 271 G HN 0.573 nan 8.290 nan 0.000 0.539 272 T N -2.447 112.088 114.554 -0.031 0.000 3.085 272 T HA 0.174 4.556 4.350 0.052 0.000 0.263 272 T C 2.135 176.823 174.700 -0.021 0.000 1.127 272 T CA 0.786 62.872 62.100 -0.022 0.000 1.103 272 T CB 0.105 68.962 68.868 -0.018 0.000 0.921 272 T HN 0.279 nan 8.240 nan 0.000 0.510 273 R N -0.485 119.999 120.500 -0.027 0.000 2.316 273 R HA 0.261 4.632 4.340 0.052 0.000 0.201 273 R C 1.657 177.934 176.300 -0.038 0.000 0.888 273 R CA 0.207 56.291 56.100 -0.026 0.000 1.041 273 R CB 0.566 30.856 30.300 -0.017 0.000 1.115 273 R HN 0.253 nan 8.270 nan 0.000 0.559 274 E N -1.001 119.169 120.200 -0.050 0.000 2.485 274 E HA 0.153 4.535 4.350 0.052 0.000 0.213 274 E C 0.476 177.055 176.600 -0.035 0.000 0.923 274 E CA 0.625 56.990 56.400 -0.057 0.000 1.054 274 E CB 1.548 31.194 29.700 -0.090 0.000 1.077 274 E HN 0.349 nan 8.360 nan 0.000 0.509 275 G N 2.234 111.016 108.800 -0.029 0.000 2.212 275 G HA2 -0.249 3.743 3.960 0.052 0.000 0.255 275 G HA3 -0.249 3.743 3.960 0.052 0.000 0.255 275 G C 0.097 175.000 174.900 0.005 0.000 1.062 275 G CA 0.434 45.529 45.100 -0.009 0.000 0.815 275 G HN 0.194 nan 8.290 nan 0.000 0.497 276 I N -0.092 120.474 120.570 -0.006 0.000 2.582 276 I HA 0.511 4.712 4.170 0.052 0.000 0.292 276 I C 0.321 176.459 176.117 0.035 0.000 1.066 276 I CA -1.313 60.009 61.300 0.037 0.000 1.053 276 I CB 2.043 40.076 38.000 0.055 0.000 1.241 276 I HN -0.017 nan 8.210 nan 0.000 0.421 277 I N 6.017 126.651 120.570 0.107 0.000 2.392 277 I HA 0.523 4.725 4.170 0.052 0.000 0.295 277 I C -0.499 175.734 176.117 0.193 0.000 0.985 277 I CA -0.563 60.792 61.300 0.093 0.000 1.221 277 I CB 1.202 39.244 38.000 0.071 0.000 1.366 277 I HN 0.286 nan 8.210 nan 0.000 0.467 278 L N 4.028 125.296 121.223 0.075 0.000 2.283 278 L HA 0.632 5.004 4.340 0.052 0.000 0.259 278 L C -0.944 175.980 176.870 0.090 0.000 1.027 278 L CA -1.064 53.816 54.840 0.066 0.000 0.828 278 L CB 1.783 43.813 42.059 -0.049 0.000 1.380 278 L HN 0.570 nan 8.230 nan 0.000 0.425 279 D N -0.388 120.095 120.400 0.139 0.000 2.340 279 D HA 0.301 4.972 4.640 0.052 0.000 0.243 279 D C -2.416 173.938 176.300 0.091 0.000 0.988 279 D CA -1.836 52.240 54.000 0.128 0.000 0.959 279 D CB 2.173 43.098 40.800 0.208 0.000 1.226 279 D HN 0.260 nan 8.370 nan 0.000 0.509 280 P HA -0.038 nan 4.420 nan 0.000 0.249 280 P C 0.858 178.109 177.300 -0.081 0.000 1.241 280 P CA 0.175 63.253 63.100 -0.037 0.000 0.781 280 P CB 0.507 32.175 31.700 -0.053 0.000 1.088 281 V N -3.199 116.696 119.914 -0.032 0.000 3.371 281 V HA 0.174 4.325 4.120 0.052 0.000 0.246 281 V C 1.062 177.021 176.094 -0.226 0.000 1.303 281 V CA 0.597 62.771 62.300 -0.211 0.000 1.156 281 V CB -0.025 31.592 31.823 -0.344 0.000 0.929 281 V HN -0.134 nan 8.190 nan 0.000 0.459 282 Y N 0.629 121.043 120.300 0.190 0.000 3.213 282 Y HA 0.146 4.730 4.550 0.056 0.000 0.168 282 Y C 2.686 178.713 175.900 0.212 0.000 0.880 282 Y CA 1.100 59.333 58.100 0.222 0.000 1.806 282 Y CB -0.459 38.140 38.460 0.231 0.000 1.369 282 Y HN 0.128 nan 8.280 nan 0.000 0.377 283 T N -1.572 113.224 114.554 0.403 0.000 2.803 283 T HA -0.137 4.245 4.350 0.052 0.000 0.269 283 T C 1.997 176.873 174.700 0.293 0.000 1.052 283 T CA 1.450 63.754 62.100 0.340 0.000 1.136 283 T CB -1.028 67.946 68.868 0.177 0.000 0.864 283 T HN 0.478 nan 8.240 nan 0.000 0.467 284 G N 1.410 110.331 108.800 0.202 0.000 2.403 284 G HA2 -0.059 3.933 3.960 0.052 0.000 0.216 284 G HA3 -0.059 3.933 3.960 0.052 0.000 0.216 284 G C 1.697 176.714 174.900 0.195 0.000 1.154 284 G CA 0.384 45.570 45.100 0.143 0.000 0.784 284 G HN 0.548 nan 8.290 nan 0.000 0.538 285 K N 0.474 121.010 120.400 0.226 0.000 2.217 285 K HA 0.176 4.528 4.320 0.052 0.000 0.202 285 K C 2.688 179.469 176.600 0.301 0.000 1.051 285 K CA 0.787 57.285 56.287 0.352 0.000 0.952 285 K CB 0.000 32.724 32.500 0.374 0.000 0.736 285 K HN 0.266 nan 8.250 nan 0.000 0.453 286 A N 0.225 123.191 122.820 0.244 0.000 2.072 286 A HA -0.028 4.323 4.320 0.052 0.000 0.216 286 A C 1.717 179.257 177.584 -0.074 0.000 1.156 286 A CA 0.492 52.627 52.037 0.163 0.000 0.701 286 A CB -0.280 18.947 19.000 0.379 0.000 0.816 286 A HN 0.260 nan 8.150 nan 0.000 0.458 287 F N -1.380 118.387 119.950 -0.305 0.000 2.335 287 F HA 0.022 4.587 4.527 0.064 0.000 0.296 287 F C 1.912 177.516 175.800 -0.327 0.000 1.091 287 F CA 0.962 58.570 58.000 -0.653 0.000 1.399 287 F CB -0.292 38.327 39.000 -0.634 0.000 1.067 287 F HN 0.383 nan 8.300 nan 0.000 0.520 288 Y N 0.493 120.701 120.300 -0.153 0.000 2.274 288 Y HA 0.019 4.599 4.550 0.050 0.000 0.290 288 Y C 2.197 177.898 175.900 -0.331 0.000 1.145 288 Y CA 1.536 59.557 58.100 -0.131 0.000 1.203 288 Y CB -0.885 37.632 38.460 0.094 0.000 0.984 288 Y HN 0.002 nan 8.280 nan 0.000 0.533 289 G N 0.293 108.665 108.800 -0.713 0.000 3.088 289 G HA2 -0.001 3.990 3.960 0.052 0.000 0.212 289 G HA3 -0.001 3.990 3.960 0.052 0.000 0.212 289 G C 1.303 175.662 174.900 -0.901 0.000 1.173 289 G CA 0.373 44.631 45.100 -1.403 0.000 0.779 289 G HN 0.438 nan 8.290 nan 0.000 0.540 290 L N 0.204 120.988 121.223 -0.732 0.000 2.286 290 L HA 0.170 4.541 4.340 0.052 0.000 0.203 290 L C 2.516 179.015 176.870 -0.618 0.000 1.068 290 L CA 1.104 55.547 54.840 -0.662 0.000 0.811 290 L CB -0.519 40.992 42.059 -0.913 0.000 0.989 290 L HN 0.088 nan 8.230 nan 0.000 0.467 291 V N 0.770 120.285 119.914 -0.664 0.000 2.270 291 V HA -0.256 3.896 4.120 0.052 0.000 0.245 291 V C 2.523 178.383 176.094 -0.390 0.000 1.043 291 V CA 2.012 64.028 62.300 -0.472 0.000 1.014 291 V CB -0.751 30.851 31.823 -0.368 0.000 0.645 291 V HN 0.471 nan 8.190 nan 0.000 0.447 292 D N 0.290 120.399 120.400 -0.485 0.000 2.154 292 D HA -0.228 4.443 4.640 0.052 0.000 0.190 292 D C 1.976 178.115 176.300 -0.268 0.000 1.003 292 D CA 1.870 55.659 54.000 -0.351 0.000 0.849 292 D CB 0.001 40.591 40.800 -0.350 0.000 0.942 292 D HN 0.271 nan 8.370 nan 0.000 0.446 293 L N 0.970 121.987 121.223 -0.343 0.000 2.072 293 L HA 0.003 4.374 4.340 0.052 0.000 0.205 293 L C 2.642 179.378 176.870 -0.222 0.000 1.079 293 L CA 1.553 56.214 54.840 -0.299 0.000 0.752 293 L CB -1.119 40.700 42.059 -0.399 0.000 0.906 293 L HN 0.065 nan 8.230 nan 0.000 0.436 294 A N -1.053 121.627 122.820 -0.234 0.000 2.121 294 A HA -0.148 4.204 4.320 0.052 0.000 0.218 294 A C 2.414 179.921 177.584 -0.127 0.000 1.154 294 A CA 1.165 53.101 52.037 -0.168 0.000 0.679 294 A CB -0.412 18.476 19.000 -0.186 0.000 0.795 294 A HN 0.368 nan 8.150 nan 0.000 0.458 295 R N -0.685 119.732 120.500 -0.138 0.000 2.189 295 R HA 0.094 4.465 4.340 0.052 0.000 0.203 295 R C 1.172 177.424 176.300 -0.079 0.000 1.012 295 R CA 0.749 56.791 56.100 -0.097 0.000 1.015 295 R CB -0.014 30.228 30.300 -0.097 0.000 0.938 295 R HN 0.340 nan 8.270 nan 0.000 0.472 296 K N 0.209 120.552 120.400 -0.094 0.000 2.476 296 K HA 0.097 4.448 4.320 0.052 0.000 0.196 296 K C 0.455 177.018 176.600 -0.062 0.000 1.025 296 K CA 0.441 56.685 56.287 -0.072 0.000 1.138 296 K CB 0.685 33.136 32.500 -0.081 0.000 0.860 296 K HN 0.293 nan 8.250 nan 0.000 0.515 297 G N 2.252 111.014 108.800 -0.064 0.000 2.283 297 G HA2 -0.291 3.700 3.960 0.052 0.000 0.280 297 G HA3 -0.291 3.700 3.960 0.052 0.000 0.280 297 G C 0.189 175.064 174.900 -0.042 0.000 1.029 297 G CA 0.420 45.493 45.100 -0.045 0.000 0.840 297 G HN 0.521 nan 8.290 nan 0.000 0.505 298 E N -1.157 119.000 120.200 -0.072 0.000 2.501 298 E HA 0.341 4.723 4.350 0.052 0.000 0.201 298 E C 1.972 178.535 176.600 -0.061 0.000 1.016 298 E CA -0.268 56.092 56.400 -0.067 0.000 0.920 298 E CB 0.312 29.940 29.700 -0.120 0.000 1.023 298 E HN 0.567 nan 8.360 nan 0.000 0.474 299 L N -0.691 120.497 121.223 -0.058 0.000 2.749 299 L HA 0.294 4.666 4.340 0.052 0.000 0.242 299 L C 0.959 177.837 176.870 0.012 0.000 1.103 299 L CA 0.224 55.044 54.840 -0.034 0.000 0.906 299 L CB 0.711 42.726 42.059 -0.072 0.000 1.228 299 L HN 0.194 nan 8.230 nan 0.000 0.517 300 G N 0.676 109.484 108.800 0.014 0.000 2.526 300 G HA2 -0.192 3.799 3.960 0.052 0.000 0.250 300 G HA3 -0.192 3.799 3.960 0.052 0.000 0.250 300 G C 0.022 174.950 174.900 0.046 0.000 1.289 300 G CA -0.137 44.986 45.100 0.040 0.000 0.947 300 G HN 0.149 nan 8.290 nan 0.000 0.517 301 E N 0.124 120.367 120.200 0.070 0.000 2.216 301 E HA 0.085 4.466 4.350 0.052 0.000 0.192 301 E C 0.511 177.191 176.600 0.133 0.000 0.973 301 E CA 0.707 57.154 56.400 0.079 0.000 0.851 301 E CB 0.232 29.974 29.700 0.070 0.000 0.804 301 E HN 0.384 nan 8.360 nan 0.000 0.477 302 K N 1.565 122.083 120.400 0.196 0.000 2.449 302 K HA 0.449 4.801 4.320 0.052 0.000 0.257 302 K C -0.822 175.992 176.600 0.358 0.000 0.989 302 K CA -0.141 56.362 56.287 0.360 0.000 0.916 302 K CB 1.756 34.506 32.500 0.417 0.000 1.136 302 K HN -0.060 nan 8.250 nan 0.000 0.439 303 I N 3.470 124.176 120.570 0.226 0.000 2.433 303 I HA 0.372 4.573 4.170 0.052 0.000 0.292 303 I C -0.633 175.358 176.117 -0.210 0.000 1.001 303 I CA -0.998 60.299 61.300 -0.005 0.000 1.119 303 I CB 1.672 39.669 38.000 -0.005 0.000 1.289 303 I HN 0.403 nan 8.210 nan 0.000 0.438 304 L N 6.264 127.154 121.223 -0.556 0.000 2.298 304 L HA 0.493 4.864 4.340 0.052 0.000 0.284 304 L C -1.432 175.391 176.870 -0.078 0.000 1.013 304 L CA -0.653 53.855 54.840 -0.552 0.000 0.824 304 L CB 1.515 42.855 42.059 -1.198 0.000 1.221 304 L HN 0.524 nan 8.230 nan 0.000 0.418 305 F N 6.651 126.572 119.950 -0.048 0.000 2.371 305 F HA 0.433 4.992 4.527 0.052 0.000 0.363 305 F C -0.120 175.725 175.800 0.075 0.000 1.122 305 F CA -0.707 57.318 58.000 0.042 0.000 1.129 305 F CB 0.700 39.803 39.000 0.171 0.000 1.173 305 F HN 0.287 nan 8.300 nan 0.000 0.489 306 I N 7.081 127.390 120.570 -0.435 0.000 2.329 306 I HA 0.024 4.226 4.170 0.052 0.000 0.295 306 I C 0.201 175.918 176.117 -0.666 0.000 1.109 306 I CA -0.238 60.847 61.300 -0.359 0.000 1.297 306 I CB -0.202 37.701 38.000 -0.161 0.000 1.433 306 I HN 0.481 nan 8.210 nan 0.000 0.509 307 H N 6.097 124.831 119.070 -0.560 0.000 2.929 307 H HA 0.044 4.673 4.556 0.121 0.000 0.317 307 H C 0.674 175.888 175.328 -0.190 0.000 1.031 307 H CA 0.138 55.947 56.048 -0.398 0.000 1.466 307 H CB 0.952 30.652 29.762 -0.103 0.000 1.482 307 H HN 0.626 nan 8.280 nan 0.000 0.561 308 T N 2.066 116.723 114.554 0.172 0.000 3.258 308 T HA 0.389 4.771 4.350 0.052 0.000 0.263 308 T C 1.164 175.968 174.700 0.173 0.000 0.983 308 T CA 0.105 62.277 62.100 0.120 0.000 0.907 308 T CB -0.257 68.614 68.868 0.005 0.000 1.096 308 T HN 0.821 nan 8.240 nan 0.000 0.556 309 G N 1.634 110.585 108.800 0.251 0.000 2.536 309 G HA2 0.097 4.088 3.960 0.052 0.000 0.280 309 G HA3 0.097 4.088 3.960 0.052 0.000 0.280 309 G C 0.886 175.936 174.900 0.250 0.000 1.152 309 G CA 0.639 45.834 45.100 0.159 0.000 0.970 309 G HN 1.805 nan 8.290 nan 0.000 0.549 310 G N -0.901 108.017 108.800 0.197 0.000 2.155 310 G HA2 -0.190 3.802 3.960 0.052 0.000 0.257 310 G HA3 -0.190 3.802 3.960 0.052 0.000 0.257 310 G C 1.269 176.322 174.900 0.256 0.000 0.983 310 G CA 1.182 46.426 45.100 0.240 0.000 0.676 310 G HN 1.833 nan 8.290 nan 0.000 0.528 311 I N 0.517 121.225 120.570 0.230 0.000 2.479 311 I HA -0.209 3.992 4.170 0.052 0.000 0.258 311 I C 2.474 178.774 176.117 0.305 0.000 1.165 311 I CA 2.067 63.514 61.300 0.244 0.000 1.422 311 I CB -0.034 38.097 38.000 0.218 0.000 1.087 311 I HN 0.255 nan 8.210 nan 0.000 0.441 312 S N 0.318 116.165 115.700 0.245 0.000 2.428 312 S HA -0.062 4.440 4.470 0.052 0.000 0.230 312 S C 1.935 176.677 174.600 0.237 0.000 1.014 312 S CA 0.952 59.290 58.200 0.230 0.000 0.957 312 S CB -0.447 62.816 63.200 0.106 0.000 0.784 312 S HN 0.729 nan 8.310 nan 0.000 0.499 313 G N 1.634 110.555 108.800 0.203 0.000 2.446 313 G HA2 -0.221 3.771 3.960 0.052 0.000 0.217 313 G HA3 -0.221 3.771 3.960 0.052 0.000 0.217 313 G C 1.394 176.326 174.900 0.053 0.000 1.168 313 G CA 1.534 46.691 45.100 0.095 0.000 0.771 313 G HN 0.481 nan 8.290 nan 0.000 0.551 314 T N 0.600 115.191 114.554 0.062 0.000 2.946 314 T HA -0.062 4.319 4.350 0.052 0.000 0.271 314 T C 1.829 176.414 174.700 -0.193 0.000 1.104 314 T CA 0.993 63.045 62.100 -0.081 0.000 1.114 314 T CB -0.245 68.516 68.868 -0.178 0.000 0.867 314 T HN 0.309 nan 8.240 nan 0.000 0.513 315 F N -0.679 119.271 119.950 -0.001 0.000 2.383 315 F HA 0.179 4.721 4.527 0.024 0.000 0.287 315 F C 2.456 178.234 175.800 -0.036 0.000 1.069 315 F CA 0.239 58.227 58.000 -0.020 0.000 1.402 315 F CB -0.261 38.715 39.000 -0.039 0.000 1.116 315 F HN 0.109 nan 8.300 nan 0.000 0.549 316 H N 0.161 119.205 119.070 -0.043 0.000 2.267 316 H HA -0.166 4.419 4.556 0.048 0.000 0.297 316 H C 0.411 175.523 175.328 -0.361 0.000 1.080 316 H CA 1.798 57.647 56.048 -0.331 0.000 1.278 316 H CB -0.646 28.683 29.762 -0.722 0.000 1.365 316 H HN 0.276 nan 8.280 nan 0.000 0.489 317 Y N -0.262 120.128 120.300 0.149 0.000 2.839 317 Y HA 0.251 4.835 4.550 0.057 0.000 0.361 317 Y C 1.816 177.702 175.900 -0.023 0.000 1.008 317 Y CA -0.281 57.819 58.100 -0.000 0.000 1.534 317 Y CB 0.557 38.929 38.460 -0.146 0.000 1.395 317 Y HN 0.204 nan 8.280 nan 0.000 0.534 318 G N -0.319 108.537 108.800 0.092 0.000 2.511 318 G HA2 -0.171 3.820 3.960 0.052 0.000 0.217 318 G HA3 -0.171 3.820 3.960 0.052 0.000 0.217 318 G C 1.213 176.125 174.900 0.020 0.000 1.133 318 G CA 0.515 45.622 45.100 0.012 0.000 0.792 318 G HN 0.292 nan 8.290 nan 0.000 0.539 319 D N 0.543 120.977 120.400 0.056 0.000 2.097 319 D HA -0.050 4.621 4.640 0.052 0.000 0.197 319 D C 2.363 178.671 176.300 0.013 0.000 0.984 319 D CA 0.920 54.942 54.000 0.036 0.000 0.826 319 D CB 0.037 40.869 40.800 0.054 0.000 0.973 319 D HN 0.179 nan 8.370 nan 0.000 0.460 320 K N 1.214 121.623 120.400 0.016 0.000 1.985 320 K HA -0.061 4.291 4.320 0.052 0.000 0.210 320 K C 2.250 178.823 176.600 -0.044 0.000 1.047 320 K CA 0.946 57.215 56.287 -0.031 0.000 0.932 320 K CB -0.878 31.580 32.500 -0.070 0.000 0.716 320 K HN 0.075 nan 8.250 nan 0.000 0.439 321 L N 0.532 121.731 121.223 -0.041 0.000 2.123 321 L HA -0.295 4.076 4.340 0.052 0.000 0.217 321 L C 2.419 179.257 176.870 -0.053 0.000 1.081 321 L CA 1.522 56.327 54.840 -0.058 0.000 0.772 321 L CB -0.590 41.438 42.059 -0.053 0.000 0.890 321 L HN 0.232 nan 8.230 nan 0.000 0.437 322 L N -0.667 120.534 121.223 -0.038 0.000 2.007 322 L HA -0.161 4.210 4.340 0.052 0.000 0.205 322 L C 2.738 179.588 176.870 -0.033 0.000 1.073 322 L CA 1.517 56.336 54.840 -0.034 0.000 0.744 322 L CB -0.712 41.333 42.059 -0.023 0.000 0.898 322 L HN 0.380 nan 8.230 nan 0.000 0.435 323 S N -0.233 115.448 115.700 -0.031 0.000 2.520 323 S HA -0.137 4.365 4.470 0.052 0.000 0.249 323 S C 1.452 176.029 174.600 -0.040 0.000 0.983 323 S CA 0.976 59.157 58.200 -0.031 0.000 0.958 323 S CB -0.337 62.846 63.200 -0.030 0.000 0.750 323 S HN 0.256 nan 8.310 nan 0.000 0.527 324 L N -0.199 120.994 121.223 -0.049 0.000 2.638 324 L HA 0.472 4.843 4.340 0.052 0.000 0.232 324 L C 0.740 177.580 176.870 -0.051 0.000 1.099 324 L CA 0.321 55.127 54.840 -0.057 0.000 0.883 324 L CB -0.089 41.922 42.059 -0.080 0.000 1.136 324 L HN 0.295 nan 8.230 nan 0.000 0.492 325 L N 0.000 121.197 121.223 -0.044 0.000 2.949 325 L HA 0.000 4.372 4.340 0.052 0.000 0.249 325 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 325 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502