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 1unh_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKYEKLEKIX XXXYGTVFKA KNRXXHEIVA LKRVRLDXXX XGVPSSALRE DATA SEQUENCE ICLLKELKHK NIVRLHDVLH SDKKLTLVFE FCDQDLKKYF DSCNGDLDPE DATA SEQUENCE IVKSFLFQLL KGLGFCHSRN VLHRDLKPQN LLINRNGELK LANFGLARAF DATA SEQUENCE GIPVRCYSAE VVTLWYRPPD VLFGAKLYST SIDMWSAGCI FAELANAGRP DATA SEQUENCE LFPGNDVDDQ LKRIFRLLGT PTEEQWPSMT KLPDYKPYPM YPATTSLVNV DATA SEQUENCE VPKLNATGRD LLQNLLKCNP VQRISAEEAL QHPYFSD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.059 176.000 0.098 0.000 1.003 2 Q CA 0.000 55.876 55.803 0.121 0.000 1.022 2 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 3 K N 0.369 120.833 120.400 0.107 0.000 2.577 3 K HA 0.203 4.522 4.320 -0.002 0.000 0.210 3 K C -0.866 175.550 176.600 -0.306 0.000 1.048 3 K CA 0.245 56.462 56.287 -0.118 0.000 1.188 3 K CB 0.462 32.838 32.500 -0.207 0.000 0.910 3 K HN 0.095 nan 8.250 nan 0.000 0.483 4 Y N 1.014 121.297 120.300 -0.029 0.000 2.326 4 Y HA 0.162 4.710 4.550 -0.003 0.000 0.331 4 Y C 0.162 176.040 175.900 -0.036 0.000 0.962 4 Y CA -0.945 57.137 58.100 -0.031 0.000 1.167 4 Y CB 1.374 39.829 38.460 -0.009 0.000 1.148 4 Y HN 0.035 nan 8.280 nan 0.000 0.463 5 E N 5.282 125.509 120.200 0.045 0.000 2.161 5 E HA 0.010 4.358 4.350 -0.002 0.000 0.263 5 E C -0.417 176.206 176.600 0.038 0.000 1.185 5 E CA -0.331 56.081 56.400 0.019 0.000 0.938 5 E CB 0.276 29.966 29.700 -0.017 0.000 1.023 5 E HN 0.537 nan 8.360 nan 0.000 0.433 6 K N 3.069 123.484 120.400 0.025 0.000 2.414 6 K HA 0.174 4.492 4.320 -0.002 0.000 0.272 6 K C -0.215 176.381 176.600 -0.006 0.000 0.993 6 K CA -0.028 56.261 56.287 0.004 0.000 0.964 6 K CB 0.901 33.366 32.500 -0.059 0.000 0.925 6 K HN 0.301 nan 8.250 nan 0.000 0.487 7 L N -0.098 121.129 121.223 0.007 0.000 2.532 7 L HA 0.222 4.561 4.340 -0.002 0.000 0.245 7 L C -0.121 176.772 176.870 0.039 0.000 1.319 7 L CA -1.243 53.599 54.840 0.003 0.000 1.365 7 L CB 0.838 42.884 42.059 -0.022 0.000 1.736 7 L HN 0.928 nan 8.230 nan 0.000 0.517 8 E N 1.154 121.375 120.200 0.036 0.000 2.570 8 E HA -0.157 4.192 4.350 -0.002 0.000 0.274 8 E C -0.935 175.757 176.600 0.154 0.000 1.073 8 E CA 0.572 57.015 56.400 0.071 0.000 1.005 8 E CB 0.221 29.951 29.700 0.049 0.000 1.008 8 E HN 0.359 nan 8.360 nan 0.000 0.460 9 K N 3.443 123.961 120.400 0.198 0.000 3.082 9 K HA 0.269 4.588 4.320 -0.002 0.000 0.203 9 K C 0.084 176.767 176.600 0.139 0.000 1.177 9 K CA -0.454 56.067 56.287 0.389 0.000 1.041 9 K CB -0.168 32.652 32.500 0.533 0.000 1.312 9 K HN 0.480 nan 8.250 nan 0.000 0.526 16 G N 0.300 108.960 108.800 -0.234 0.000 3.086 16 G HA2 0.493 4.452 3.960 -0.002 0.000 0.282 16 G HA3 0.493 4.452 3.960 -0.002 0.000 0.282 16 G C -1.404 173.402 174.900 -0.156 0.000 1.343 16 G CA -0.477 44.584 45.100 -0.066 0.000 0.895 16 G HN 0.249 nan 8.290 nan 0.000 0.557 17 T N -0.364 114.121 114.554 -0.115 0.000 2.809 17 T HA 0.500 4.849 4.350 -0.002 0.000 0.284 17 T C -0.502 173.862 174.700 -0.561 0.000 0.992 17 T CA -0.413 61.489 62.100 -0.330 0.000 0.957 17 T CB 0.851 69.540 68.868 -0.298 0.000 0.942 17 T HN 0.493 nan 8.240 nan 0.000 0.439 18 V N 6.559 126.128 119.914 -0.576 0.000 2.488 18 V HA 0.467 4.586 4.120 -0.002 0.000 0.277 18 V C -0.518 175.220 176.094 -0.594 0.000 1.046 18 V CA -0.344 61.702 62.300 -0.424 0.000 0.986 18 V CB -0.228 31.440 31.823 -0.258 0.000 0.989 18 V HN 0.823 nan 8.190 nan 0.000 0.475 19 F N 3.240 123.210 119.950 0.032 0.000 2.499 19 F HA 0.418 4.944 4.527 -0.001 0.000 0.333 19 F C 0.376 176.198 175.800 0.036 0.000 1.138 19 F CA -0.879 57.140 58.000 0.030 0.000 0.945 19 F CB 1.588 40.599 39.000 0.018 0.000 1.181 19 F HN 0.376 nan 8.300 nan 0.000 0.435 20 K N 2.845 123.354 120.400 0.181 0.000 2.504 20 K HA 0.406 4.724 4.320 -0.002 0.000 0.278 20 K C -0.420 176.207 176.600 0.045 0.000 1.025 20 K CA 0.274 56.584 56.287 0.037 0.000 1.093 20 K CB 0.333 32.767 32.500 -0.110 0.000 0.873 20 K HN 0.829 nan 8.250 nan 0.000 0.483 21 A N 4.184 127.014 122.820 0.015 0.000 2.504 21 A HA 0.705 5.024 4.320 -0.002 0.000 0.285 21 A C -1.344 176.255 177.584 0.024 0.000 1.261 21 A CA -0.689 51.375 52.037 0.045 0.000 0.741 21 A CB 1.541 20.604 19.000 0.106 0.000 1.327 21 A HN 0.705 nan 8.150 nan 0.000 0.441 22 K N -0.172 120.267 120.400 0.065 0.000 2.562 22 K HA 0.365 4.684 4.320 -0.002 0.000 0.267 22 K C -1.590 175.018 176.600 0.013 0.000 0.938 22 K CA -0.621 55.680 56.287 0.023 0.000 0.840 22 K CB 1.399 33.881 32.500 -0.029 0.000 1.390 22 K HN 0.986 nan 8.250 nan 0.000 0.428 23 N N 1.464 120.109 118.700 -0.091 0.000 2.815 23 N HA 0.584 5.323 4.740 -0.002 0.000 0.315 23 N C -0.874 174.504 175.510 -0.219 0.000 1.320 23 N CA -0.767 52.147 53.050 -0.226 0.000 0.846 23 N CB 0.963 39.170 38.487 -0.467 0.000 1.344 23 N HN 0.525 nan 8.380 nan 0.000 0.593 28 E N 1.822 121.952 120.200 -0.116 0.000 2.349 28 E HA 0.475 4.824 4.350 -0.002 0.000 0.265 28 E C -0.527 176.093 176.600 0.032 0.000 1.064 28 E CA -0.537 55.930 56.400 0.112 0.000 0.886 28 E CB 1.326 31.157 29.700 0.219 0.000 1.036 28 E HN 0.236 nan 8.360 nan 0.000 0.413 29 I N 3.476 124.090 120.570 0.074 0.000 2.385 29 I HA 0.206 4.375 4.170 -0.002 0.000 0.294 29 I C -0.004 176.192 176.117 0.133 0.000 0.988 29 I CA -0.443 60.873 61.300 0.027 0.000 1.265 29 I CB 1.324 39.260 38.000 -0.107 0.000 1.388 29 I HN 0.280 nan 8.210 nan 0.000 0.480 30 V N 2.611 122.600 119.914 0.125 0.000 3.167 30 V HA 0.973 5.092 4.120 -0.002 0.000 0.310 30 V C -0.673 175.544 176.094 0.204 0.000 1.207 30 V CA -0.880 61.560 62.300 0.234 0.000 1.059 30 V CB 1.777 33.754 31.823 0.257 0.000 1.079 30 V HN 0.759 nan 8.190 nan 0.000 0.446 31 A N 1.811 124.784 122.820 0.255 0.000 2.331 31 A HA 0.890 5.209 4.320 -0.002 0.000 0.320 31 A C -0.823 176.882 177.584 0.202 0.000 1.138 31 A CA -0.718 51.462 52.037 0.238 0.000 0.790 31 A CB 0.980 20.134 19.000 0.257 0.000 1.206 31 A HN 0.987 nan 8.150 nan 0.000 0.470 32 L N 1.861 123.186 121.223 0.170 0.000 2.295 32 L HA 0.516 4.855 4.340 -0.002 0.000 0.285 32 L C 0.302 177.299 176.870 0.210 0.000 1.035 32 L CA -0.493 54.437 54.840 0.149 0.000 0.806 32 L CB 1.620 43.734 42.059 0.092 0.000 1.214 32 L HN 0.711 nan 8.230 nan 0.000 0.426 33 K N 3.930 124.466 120.400 0.227 0.000 2.293 33 K HA 0.413 4.732 4.320 -0.002 0.000 0.267 33 K C -0.661 176.056 176.600 0.197 0.000 1.010 33 K CA -0.618 55.782 56.287 0.189 0.000 0.875 33 K CB 0.836 33.487 32.500 0.251 0.000 1.106 33 K HN 0.556 nan 8.250 nan 0.000 0.450 34 R N 2.390 123.024 120.500 0.222 0.000 2.349 34 R HA 0.389 4.728 4.340 -0.002 0.000 0.299 34 R C -0.853 175.571 176.300 0.206 0.000 1.027 34 R CA -0.704 55.526 56.100 0.216 0.000 0.958 34 R CB 1.610 32.065 30.300 0.258 0.000 1.047 34 R HN 0.257 nan 8.270 nan 0.000 0.468 35 V N 4.151 124.181 119.914 0.193 0.000 2.588 35 V HA 0.367 4.486 4.120 -0.002 0.000 0.304 35 V C -0.175 176.001 176.094 0.138 0.000 1.042 35 V CA -1.037 61.382 62.300 0.200 0.000 0.877 35 V CB 1.904 33.857 31.823 0.217 0.000 0.996 35 V HN 0.627 nan 8.190 nan 0.000 0.425 36 R N 4.068 124.641 120.500 0.121 0.000 2.308 36 R HA 0.444 4.782 4.340 -0.002 0.000 0.305 36 R C 0.129 176.471 176.300 0.070 0.000 1.053 36 R CA -0.366 55.788 56.100 0.091 0.000 0.957 36 R CB 1.147 31.497 30.300 0.082 0.000 1.022 36 R HN 0.649 nan 8.270 nan 0.000 0.461 37 L N 2.856 124.119 121.223 0.067 0.000 2.737 37 L HA 0.093 4.432 4.340 -0.002 0.000 0.236 37 L C 0.325 177.219 176.870 0.041 0.000 1.219 37 L CA 0.132 55.003 54.840 0.051 0.000 1.021 37 L CB -0.559 41.541 42.059 0.068 0.000 1.291 37 L HN 0.599 nan 8.230 nan 0.000 0.470 44 V N 0.916 120.798 119.914 -0.052 0.000 2.323 44 V HA -0.036 4.082 4.120 -0.002 0.000 0.244 44 V C 0.359 176.336 176.094 -0.196 0.000 1.041 44 V CA 2.293 64.535 62.300 -0.096 0.000 1.025 44 V CB -0.433 31.393 31.823 0.004 0.000 0.656 44 V HN 0.313 nan 8.190 nan 0.000 0.451 45 P HA -0.149 nan 4.420 nan 0.000 0.215 45 P C 2.108 179.324 177.300 -0.140 0.000 1.153 45 P CA 2.113 65.144 63.100 -0.116 0.000 0.853 45 P CB -0.210 31.454 31.700 -0.059 0.000 0.788 46 S N -1.081 114.552 115.700 -0.111 0.000 2.383 46 S HA -0.180 4.289 4.470 -0.002 0.000 0.229 46 S C 2.241 176.767 174.600 -0.124 0.000 1.030 46 S CA 1.727 59.872 58.200 -0.092 0.000 1.002 46 S CB -1.543 61.620 63.200 -0.060 0.000 0.829 46 S HN 0.149 nan 8.310 nan 0.000 0.467 47 S N 1.725 117.309 115.700 -0.194 0.000 2.387 47 S HA 0.166 4.635 4.470 -0.002 0.000 0.226 47 S C 2.108 176.506 174.600 -0.337 0.000 1.026 47 S CA 0.969 59.025 58.200 -0.240 0.000 0.972 47 S CB -0.850 62.186 63.200 -0.272 0.000 0.814 47 S HN 0.783 nan 8.310 nan 0.000 0.477 48 A N 1.623 124.125 122.820 -0.531 0.000 1.930 48 A HA 0.144 4.462 4.320 -0.002 0.000 0.217 48 A C 2.216 179.740 177.584 -0.101 0.000 1.175 48 A CA 1.182 52.999 52.037 -0.366 0.000 0.627 48 A CB -0.780 18.023 19.000 -0.329 0.000 0.815 48 A HN 0.573 nan 8.150 nan 0.000 0.443 49 L N -1.117 120.043 121.223 -0.105 0.000 2.042 49 L HA -0.211 4.127 4.340 -0.002 0.000 0.210 49 L C 2.817 179.666 176.870 -0.035 0.000 1.076 49 L CA 1.880 56.685 54.840 -0.058 0.000 0.749 49 L CB -0.447 41.575 42.059 -0.061 0.000 0.893 49 L HN 0.471 nan 8.230 nan 0.000 0.432 50 R N 0.300 120.778 120.500 -0.038 0.000 2.066 50 R HA -0.218 4.121 4.340 -0.002 0.000 0.232 50 R C 2.265 178.580 176.300 0.026 0.000 1.131 50 R CA 1.708 57.804 56.100 -0.007 0.000 0.955 50 R CB -0.136 30.160 30.300 -0.006 0.000 0.851 50 R HN 0.331 nan 8.270 nan 0.000 0.432 51 E N 0.357 120.591 120.200 0.056 0.000 2.085 51 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 51 E C 1.917 178.562 176.600 0.074 0.000 0.994 51 E CA 1.726 58.206 56.400 0.132 0.000 0.801 51 E CB -0.104 29.752 29.700 0.261 0.000 0.743 51 E HN 0.427 nan 8.360 nan 0.000 0.453 52 I N 0.427 121.021 120.570 0.040 0.000 2.142 52 I HA -0.358 3.810 4.170 -0.002 0.000 0.240 52 I C 2.678 178.777 176.117 -0.029 0.000 1.078 52 I CA 0.826 62.120 61.300 -0.010 0.000 1.343 52 I CB -0.420 37.566 38.000 -0.023 0.000 1.046 52 I HN 0.339 nan 8.210 nan 0.000 0.405 53 C N 0.791 120.078 119.300 -0.021 0.000 2.398 53 C HA -0.195 4.264 4.460 -0.002 0.000 0.276 53 C C 2.790 177.760 174.990 -0.033 0.000 1.222 53 C CA 0.936 59.939 59.018 -0.025 0.000 1.746 53 C CB -1.064 26.666 27.740 -0.017 0.000 2.039 53 C HN 0.447 nan 8.230 nan 0.000 0.470 54 L N -0.549 120.654 121.223 -0.033 0.000 2.027 54 L HA -0.114 4.224 4.340 -0.002 0.000 0.206 54 L C 2.513 179.307 176.870 -0.127 0.000 1.074 54 L CA 0.887 55.692 54.840 -0.058 0.000 0.745 54 L CB -0.638 41.408 42.059 -0.021 0.000 0.898 54 L HN 0.260 nan 8.230 nan 0.000 0.433 55 L N 0.148 121.278 121.223 -0.154 0.000 2.093 55 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 55 L C 2.412 179.222 176.870 -0.100 0.000 1.085 55 L CA 1.618 56.346 54.840 -0.187 0.000 0.755 55 L CB -0.877 41.103 42.059 -0.132 0.000 0.904 55 L HN 0.181 nan 8.230 nan 0.000 0.435 56 K N -0.354 120.004 120.400 -0.070 0.000 2.286 56 K HA -0.170 4.149 4.320 -0.002 0.000 0.203 56 K C 0.951 177.539 176.600 -0.020 0.000 1.045 56 K CA 1.084 57.346 56.287 -0.042 0.000 0.935 56 K CB 0.050 32.529 32.500 -0.034 0.000 0.737 56 K HN 0.297 nan 8.250 nan 0.000 0.460 57 E N -0.138 120.048 120.200 -0.023 0.000 2.538 57 E HA 0.128 4.476 4.350 -0.002 0.000 0.207 57 E C -0.085 176.546 176.600 0.051 0.000 1.002 57 E CA 0.144 56.548 56.400 0.006 0.000 0.952 57 E CB 0.629 30.320 29.700 -0.015 0.000 1.031 57 E HN 0.204 nan 8.360 nan 0.000 0.476 58 L N 2.025 123.274 121.223 0.044 0.000 2.679 58 L HA 0.267 4.606 4.340 -0.002 0.000 0.238 58 L C -0.347 176.612 176.870 0.148 0.000 1.330 58 L CA -0.475 54.465 54.840 0.167 0.000 0.935 58 L CB 0.467 42.528 42.059 0.003 0.000 1.243 58 L HN -0.379 nan 8.230 nan 0.000 0.484 59 K N 2.107 122.596 120.400 0.148 0.000 2.267 59 K HA 0.449 4.767 4.320 -0.002 0.000 0.282 59 K C -0.719 175.785 176.600 -0.159 0.000 1.078 59 K CA -0.177 56.115 56.287 0.009 0.000 0.903 59 K CB 1.142 33.650 32.500 0.013 0.000 1.111 59 K HN 0.329 nan 8.250 nan 0.000 0.475 60 H N 1.556 120.433 119.070 -0.321 0.000 3.068 60 H HA 0.042 4.597 4.556 -0.002 0.000 0.342 60 H C 0.378 175.553 175.328 -0.254 0.000 1.284 60 H CA -0.321 55.427 56.048 -0.500 0.000 1.181 60 H CB 1.686 30.899 29.762 -0.916 0.000 1.898 60 H HN 0.516 nan 8.280 nan 0.000 0.540 61 K N 1.624 121.645 120.400 -0.632 0.000 2.280 61 K HA -0.020 4.298 4.320 -0.002 0.000 0.202 61 K C -0.166 176.390 176.600 -0.073 0.000 1.047 61 K CA 1.381 57.493 56.287 -0.292 0.000 0.942 61 K CB 0.201 32.519 32.500 -0.303 0.000 0.739 61 K HN 0.287 nan 8.250 nan 0.000 0.457 62 N N 0.773 119.561 118.700 0.147 0.000 2.275 62 N HA 0.226 4.965 4.740 -0.002 0.000 0.236 62 N C -0.690 174.874 175.510 0.091 0.000 1.154 62 N CA 0.054 53.172 53.050 0.114 0.000 0.866 62 N CB 0.774 39.321 38.487 0.101 0.000 1.093 62 N HN 0.205 nan 8.380 nan 0.000 0.515 63 I N 0.686 121.317 120.570 0.103 0.000 2.466 63 I HA 0.176 4.344 4.170 -0.002 0.000 0.289 63 I C 0.194 176.355 176.117 0.073 0.000 1.026 63 I CA -0.982 60.387 61.300 0.115 0.000 1.078 63 I CB 2.881 40.954 38.000 0.122 0.000 1.249 63 I HN -0.274 nan 8.210 nan 0.000 0.429 64 V N 7.076 127.044 119.914 0.090 0.000 2.720 64 V HA -0.024 4.095 4.120 -0.002 0.000 0.307 64 V C 0.607 176.768 176.094 0.111 0.000 1.071 64 V CA 0.404 62.747 62.300 0.072 0.000 1.199 64 V CB 0.644 32.480 31.823 0.022 0.000 0.900 64 V HN 0.775 nan 8.190 nan 0.000 0.494 65 R N 5.179 125.721 120.500 0.069 0.000 2.308 65 R HA 0.400 4.739 4.340 -0.002 0.000 0.305 65 R C -0.761 175.482 176.300 -0.095 0.000 1.053 65 R CA -0.759 55.340 56.100 -0.002 0.000 0.957 65 R CB 0.905 31.204 30.300 -0.000 0.000 1.022 65 R HN 0.689 nan 8.270 nan 0.000 0.461 66 L N 5.180 126.309 121.223 -0.157 0.000 2.261 66 L HA 0.233 4.571 4.340 -0.002 0.000 0.289 66 L C 0.131 176.850 176.870 -0.252 0.000 1.059 66 L CA 0.307 54.890 54.840 -0.429 0.000 0.816 66 L CB 0.867 42.683 42.059 -0.405 0.000 1.191 66 L HN 0.794 nan 8.230 nan 0.000 0.431 67 H N 1.860 120.836 119.070 -0.156 0.000 2.384 67 H HA 0.221 4.776 4.556 -0.003 0.000 0.300 67 H C -0.145 175.144 175.328 -0.064 0.000 1.057 67 H CA 0.537 56.551 56.048 -0.058 0.000 1.370 67 H CB 0.569 30.340 29.762 0.015 0.000 1.417 67 H HN 0.599 nan 8.280 nan 0.000 0.527 68 D N -0.923 119.470 120.400 -0.012 0.000 2.653 68 D HA 0.222 4.861 4.640 -0.002 0.000 0.258 68 D C -1.594 174.654 176.300 -0.087 0.000 1.252 68 D CA -0.525 53.468 54.000 -0.011 0.000 0.777 68 D CB 2.323 43.168 40.800 0.075 0.000 1.339 68 D HN -0.171 nan 8.370 nan 0.000 0.422 69 V N 2.133 122.023 119.914 -0.041 0.000 2.524 69 V HA 0.457 4.575 4.120 -0.002 0.000 0.297 69 V C -0.349 175.756 176.094 0.017 0.000 1.035 69 V CA -0.620 61.657 62.300 -0.038 0.000 0.867 69 V CB 1.377 33.176 31.823 -0.041 0.000 1.004 69 V HN 0.373 nan 8.190 nan 0.000 0.426 70 L N 4.321 125.561 121.223 0.028 0.000 2.325 70 L HA 0.641 4.980 4.340 -0.002 0.000 0.278 70 L C -0.138 176.805 176.870 0.122 0.000 1.023 70 L CA -0.588 54.294 54.840 0.071 0.000 0.811 70 L CB 1.530 43.627 42.059 0.065 0.000 1.249 70 L HN 0.685 nan 8.230 nan 0.000 0.431 71 H N 2.668 121.748 119.070 0.017 0.000 2.800 71 H HA 0.599 5.154 4.556 -0.001 0.000 0.322 71 H C -1.467 173.872 175.328 0.019 0.000 0.979 71 H CA -0.326 55.731 56.048 0.016 0.000 1.277 71 H CB 1.553 31.322 29.762 0.011 0.000 1.484 71 H HN 0.784 nan 8.280 nan 0.000 0.512 72 S N 3.417 118.971 115.700 -0.243 0.000 2.565 72 S HA 0.154 4.623 4.470 -0.002 0.000 0.269 72 S C -0.861 173.645 174.600 -0.157 0.000 1.153 72 S CA -0.969 57.071 58.200 -0.267 0.000 0.835 72 S CB 1.728 64.857 63.200 -0.117 0.000 1.122 72 S HN 0.729 nan 8.310 nan 0.000 0.462 73 D N 1.848 122.167 120.400 -0.135 0.000 2.740 73 D HA -0.145 4.493 4.640 -0.002 0.000 0.231 73 D C -0.266 176.022 176.300 -0.020 0.000 1.194 73 D CA 1.391 55.355 54.000 -0.060 0.000 0.673 73 D CB -1.094 39.685 40.800 -0.034 0.000 0.995 73 D HN 0.879 nan 8.370 nan 0.000 0.411 74 K N -1.361 119.035 120.400 -0.006 0.000 2.975 74 K HA -0.268 4.051 4.320 -0.002 0.000 0.257 74 K C 0.182 176.839 176.600 0.095 0.000 1.005 74 K CA 1.089 57.420 56.287 0.073 0.000 0.738 74 K CB -0.717 31.815 32.500 0.054 0.000 1.236 74 K HN 0.428 nan 8.250 nan 0.000 0.483 75 K N 0.475 120.938 120.400 0.104 0.000 2.468 75 K HA 0.417 4.735 4.320 -0.002 0.000 0.252 75 K C -0.648 176.046 176.600 0.158 0.000 0.932 75 K CA -0.792 55.564 56.287 0.114 0.000 0.794 75 K CB 1.758 34.302 32.500 0.073 0.000 1.241 75 K HN -0.026 nan 8.250 nan 0.000 0.428 76 L N 2.279 123.588 121.223 0.144 0.000 2.264 76 L HA 0.324 4.662 4.340 -0.002 0.000 0.289 76 L C -0.276 176.658 176.870 0.107 0.000 1.044 76 L CA -0.279 54.638 54.840 0.128 0.000 0.807 76 L CB 1.582 43.697 42.059 0.093 0.000 1.192 76 L HN 0.546 nan 8.230 nan 0.000 0.425 77 T N 5.099 119.698 114.554 0.076 0.000 2.756 77 T HA 0.473 4.822 4.350 -0.002 0.000 0.290 77 T C -0.100 174.595 174.700 -0.008 0.000 0.985 77 T CA -0.486 61.641 62.100 0.045 0.000 0.955 77 T CB 0.526 69.396 68.868 0.004 0.000 0.930 77 T HN 0.287 nan 8.240 nan 0.000 0.451 78 L N 2.655 123.882 121.223 0.006 0.000 2.276 78 L HA 0.647 4.986 4.340 -0.002 0.000 0.286 78 L C -0.219 176.530 176.870 -0.202 0.000 1.061 78 L CA -1.207 53.553 54.840 -0.135 0.000 0.807 78 L CB 0.572 42.535 42.059 -0.159 0.000 1.177 78 L HN 0.241 nan 8.230 nan 0.000 0.429 79 V N 3.685 123.402 119.914 -0.327 0.000 2.364 79 V HA 0.405 4.524 4.120 -0.002 0.000 0.272 79 V C -0.160 175.730 176.094 -0.339 0.000 1.036 79 V CA -0.061 62.083 62.300 -0.261 0.000 0.880 79 V CB 0.537 32.191 31.823 -0.282 0.000 0.991 79 V HN 0.444 nan 8.190 nan 0.000 0.460 80 F N 2.078 121.958 119.950 -0.117 0.000 2.556 80 F HA 0.482 5.007 4.527 -0.002 0.000 0.327 80 F C 0.794 176.474 175.800 -0.200 0.000 1.059 80 F CA -1.078 56.787 58.000 -0.224 0.000 0.953 80 F CB 1.358 40.291 39.000 -0.110 0.000 1.227 80 F HN 0.632 nan 8.300 nan 0.000 0.478 81 E N 1.050 121.192 120.200 -0.098 0.000 2.437 81 E HA -0.000 4.348 4.350 -0.002 0.000 0.263 81 E C -1.164 175.564 176.600 0.213 0.000 1.030 81 E CA -0.229 56.257 56.400 0.144 0.000 0.934 81 E CB 0.672 30.447 29.700 0.125 0.000 0.943 81 E HN 0.530 nan 8.360 nan 0.000 0.444 82 F N 2.343 122.354 119.950 0.102 0.000 2.394 82 F HA 0.387 4.913 4.527 -0.002 0.000 0.340 82 F C -0.818 175.001 175.800 0.031 0.000 1.105 82 F CA -0.702 57.334 58.000 0.059 0.000 1.124 82 F CB 0.812 39.857 39.000 0.076 0.000 1.145 82 F HN 0.499 nan 8.300 nan 0.000 0.505 83 C N 5.594 124.456 119.300 -0.730 0.000 2.507 83 C HA 0.258 4.716 4.460 -0.002 0.000 0.319 83 C C 0.979 175.279 174.990 -1.150 0.000 1.208 83 C CA -0.621 57.973 59.018 -0.705 0.000 1.619 83 C CB 1.478 28.992 27.740 -0.376 0.000 2.230 83 C HN 0.882 nan 8.230 nan 0.000 0.492 84 D N 0.398 120.383 120.400 -0.691 0.000 2.178 84 D HA -0.073 4.565 4.640 -0.002 0.000 0.201 84 D C 0.951 177.094 176.300 -0.260 0.000 0.980 84 D CA 1.411 55.152 54.000 -0.431 0.000 0.842 84 D CB 0.160 40.910 40.800 -0.082 0.000 0.948 84 D HN 0.800 nan 8.370 nan 0.000 0.472 85 Q N 0.134 119.795 119.800 -0.231 0.000 2.648 85 Q HA 0.259 4.598 4.340 -0.002 0.000 0.300 85 Q C -1.706 174.184 176.000 -0.184 0.000 0.954 85 Q CA -0.960 54.753 55.803 -0.150 0.000 0.757 85 Q CB 1.556 30.268 28.738 -0.043 0.000 1.482 85 Q HN -0.000 nan 8.270 nan 0.000 0.437 86 D N 0.387 120.692 120.400 -0.157 0.000 2.388 86 D HA 0.132 4.771 4.640 -0.002 0.000 0.254 86 D C 0.819 176.993 176.300 -0.210 0.000 1.111 86 D CA -0.750 53.132 54.000 -0.197 0.000 0.993 86 D CB 1.044 41.739 40.800 -0.176 0.000 1.118 86 D HN 0.501 nan 8.370 nan 0.000 0.502 87 L N 0.226 121.262 121.223 -0.313 0.000 2.141 87 L HA -0.046 4.292 4.340 -0.002 0.000 0.209 87 L C 2.080 178.629 176.870 -0.536 0.000 1.094 87 L CA 1.826 56.375 54.840 -0.486 0.000 0.763 87 L CB -0.864 40.843 42.059 -0.587 0.000 0.908 87 L HN 0.490 nan 8.230 nan 0.000 0.437 88 K N -0.001 120.243 120.400 -0.261 0.000 2.032 88 K HA -0.233 4.085 4.320 -0.002 0.000 0.209 88 K C 2.281 178.907 176.600 0.043 0.000 1.048 88 K CA 1.775 58.046 56.287 -0.028 0.000 0.927 88 K CB -0.229 32.295 32.500 0.041 0.000 0.712 88 K HN 0.289 nan 8.250 nan 0.000 0.441 89 K N -0.950 119.447 120.400 -0.005 0.000 2.148 89 K HA -0.181 4.138 4.320 -0.002 0.000 0.204 89 K C 2.064 178.692 176.600 0.048 0.000 1.050 89 K CA 1.258 57.561 56.287 0.026 0.000 0.942 89 K CB -0.213 32.286 32.500 -0.001 0.000 0.724 89 K HN 0.211 nan 8.250 nan 0.000 0.446 90 Y N 0.570 120.806 120.300 -0.106 0.000 2.128 90 Y HA -0.244 4.304 4.550 -0.003 0.000 0.284 90 Y C 1.659 177.604 175.900 0.074 0.000 1.154 90 Y CA 1.897 59.959 58.100 -0.063 0.000 1.149 90 Y CB -0.361 38.006 38.460 -0.155 0.000 0.976 90 Y HN 0.030 nan 8.280 nan 0.000 0.505 91 F N 0.154 120.241 119.950 0.228 0.000 2.154 91 F HA -0.324 4.202 4.527 -0.002 0.000 0.301 91 F C 2.167 177.980 175.800 0.023 0.000 1.087 91 F CA 0.966 59.047 58.000 0.135 0.000 1.274 91 F CB -0.189 38.892 39.000 0.134 0.000 1.009 91 F HN 0.155 nan 8.300 nan 0.000 0.485 92 D N -0.207 120.312 120.400 0.199 0.000 2.149 92 D HA -0.100 4.539 4.640 -0.002 0.000 0.201 92 D C 2.277 178.583 176.300 0.009 0.000 0.972 92 D CA 1.174 55.226 54.000 0.086 0.000 0.835 92 D CB -0.257 40.586 40.800 0.071 0.000 0.966 92 D HN 0.138 nan 8.370 nan 0.000 0.476 93 S N 0.649 116.319 115.700 -0.051 0.000 2.344 93 S HA -0.116 4.353 4.470 -0.002 0.000 0.217 93 S C 1.577 176.094 174.600 -0.139 0.000 1.033 93 S CA 0.943 59.078 58.200 -0.110 0.000 1.017 93 S CB -0.465 62.632 63.200 -0.171 0.000 0.941 93 S HN 0.516 nan 8.310 nan 0.000 0.430 94 C N 3.554 122.710 119.300 -0.240 0.000 2.580 94 C HA 0.695 5.154 4.460 -0.002 0.000 0.371 94 C C -0.040 174.916 174.990 -0.057 0.000 1.308 94 C CA -1.436 57.488 59.018 -0.157 0.000 2.428 94 C CB -0.253 27.361 27.740 -0.211 0.000 2.529 94 C HN 0.663 nan 8.230 nan 0.000 0.657 95 N N 0.229 118.916 118.700 -0.021 0.000 2.260 95 N HA 0.401 5.139 4.740 -0.002 0.000 0.293 95 N C 0.283 175.791 175.510 -0.002 0.000 1.058 95 N CA 0.300 53.350 53.050 -0.000 0.000 0.824 95 N CB 1.470 39.953 38.487 -0.007 0.000 1.551 95 N HN 2.015 nan 8.380 nan 0.000 0.475 96 G N 1.574 110.368 108.800 -0.009 0.000 2.422 96 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.301 96 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.301 96 G C -0.518 174.369 174.900 -0.022 0.000 0.981 96 G CA 1.178 46.258 45.100 -0.033 0.000 0.994 96 G HN 1.105 nan 8.290 nan 0.000 0.514 97 D N -1.784 118.620 120.400 0.006 0.000 2.145 97 D HA 0.281 4.919 4.640 -0.002 0.000 0.157 97 D C -0.751 175.590 176.300 0.068 0.000 1.106 97 D CA -0.719 53.293 54.000 0.021 0.000 0.890 97 D CB 0.161 40.963 40.800 0.003 0.000 3.058 97 D HN 0.157 nan 8.370 nan 0.000 0.495 98 L N 3.001 124.279 121.223 0.092 0.000 2.307 98 L HA 0.451 4.789 4.340 -0.002 0.000 0.284 98 L C 0.120 177.021 176.870 0.052 0.000 1.023 98 L CA -0.649 54.261 54.840 0.117 0.000 0.810 98 L CB 1.455 43.625 42.059 0.184 0.000 1.231 98 L HN 0.452 nan 8.230 nan 0.000 0.423 99 D N 4.330 124.747 120.400 0.029 0.000 2.525 99 D HA -0.008 4.630 4.640 -0.002 0.000 0.235 99 D C -1.606 174.695 176.300 0.002 0.000 1.137 99 D CA -0.611 53.392 54.000 0.005 0.000 0.868 99 D CB 1.094 41.888 40.800 -0.010 0.000 1.180 99 D HN 0.302 nan 8.370 nan 0.000 0.465 100 P HA -0.131 nan 4.420 nan 0.000 0.218 100 P C 0.853 178.164 177.300 0.018 0.000 1.148 100 P CA 0.947 64.070 63.100 0.038 0.000 0.822 100 P CB 0.200 31.922 31.700 0.036 0.000 0.784 101 E N -0.755 119.429 120.200 -0.026 0.000 2.204 101 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 101 E C 1.823 178.366 176.600 -0.096 0.000 0.989 101 E CA 0.741 57.106 56.400 -0.058 0.000 0.824 101 E CB -0.791 28.873 29.700 -0.060 0.000 0.756 101 E HN 0.194 nan 8.360 nan 0.000 0.477 102 I N -0.965 119.520 120.570 -0.141 0.000 2.333 102 I HA -0.194 3.974 4.170 -0.002 0.000 0.246 102 I C 1.976 177.882 176.117 -0.351 0.000 1.106 102 I CA 0.290 61.376 61.300 -0.356 0.000 1.411 102 I CB -0.031 37.749 38.000 -0.366 0.000 1.082 102 I HN 0.002 nan 8.210 nan 0.000 0.420 103 V N 1.349 121.218 119.914 -0.074 0.000 2.250 103 V HA -0.398 3.721 4.120 -0.002 0.000 0.250 103 V C 2.549 178.786 176.094 0.237 0.000 1.060 103 V CA 2.314 64.699 62.300 0.142 0.000 1.030 103 V CB -0.762 31.206 31.823 0.241 0.000 0.643 103 V HN 0.441 nan 8.190 nan 0.000 0.445 104 K N -0.227 120.292 120.400 0.199 0.000 2.026 104 K HA -0.223 4.095 4.320 -0.002 0.000 0.208 104 K C 2.515 179.296 176.600 0.301 0.000 1.048 104 K CA 1.913 58.327 56.287 0.212 0.000 0.929 104 K CB -0.378 32.066 32.500 -0.094 0.000 0.713 104 K HN 0.418 nan 8.250 nan 0.000 0.439 105 S N -0.242 115.534 115.700 0.127 0.000 2.359 105 S HA -0.134 4.334 4.470 -0.002 0.000 0.224 105 S C 1.869 176.682 174.600 0.355 0.000 1.035 105 S CA 1.097 59.396 58.200 0.165 0.000 1.018 105 S CB -0.366 62.850 63.200 0.027 0.000 0.876 105 S HN 0.341 nan 8.310 nan 0.000 0.448 106 F N 1.217 121.229 119.950 0.103 0.000 2.146 106 F HA 0.087 4.613 4.527 -0.002 0.000 0.298 106 F C 2.160 178.000 175.800 0.066 0.000 1.096 106 F CA 0.419 58.442 58.000 0.039 0.000 1.275 106 F CB -1.410 37.579 39.000 -0.019 0.000 1.008 106 F HN 0.281 nan 8.300 nan 0.000 0.480 107 L N -0.753 120.671 121.223 0.337 0.000 2.093 107 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 107 L C 2.269 179.265 176.870 0.210 0.000 1.085 107 L CA 1.335 56.294 54.840 0.200 0.000 0.755 107 L CB -1.127 40.957 42.059 0.043 0.000 0.904 107 L HN 0.055 nan 8.230 nan 0.000 0.435 108 F N 0.253 120.286 119.950 0.139 0.000 2.069 108 F HA -0.285 4.240 4.527 -0.002 0.000 0.298 108 F C 2.480 178.195 175.800 -0.142 0.000 1.113 108 F CA 2.151 60.021 58.000 -0.217 0.000 1.214 108 F CB -0.251 38.593 39.000 -0.260 0.000 0.978 108 F HN 0.191 nan 8.300 nan 0.000 0.474 109 Q N -0.310 119.536 119.800 0.076 0.000 2.119 109 Q HA -0.174 4.164 4.340 -0.002 0.000 0.201 109 Q C 2.140 178.072 176.000 -0.113 0.000 0.972 109 Q CA 1.439 57.235 55.803 -0.012 0.000 0.847 109 Q CB -0.435 28.355 28.738 0.087 0.000 0.903 109 Q HN 0.472 nan 8.270 nan 0.000 0.433 110 L N 0.834 122.002 121.223 -0.092 0.000 1.989 110 L HA -0.203 4.136 4.340 -0.002 0.000 0.211 110 L C 1.907 178.671 176.870 -0.176 0.000 1.071 110 L CA 1.789 56.550 54.840 -0.132 0.000 0.749 110 L CB -0.580 41.420 42.059 -0.099 0.000 0.890 110 L HN 0.205 nan 8.230 nan 0.000 0.431 111 L N -0.781 120.320 121.223 -0.203 0.000 2.191 111 L HA -0.215 4.124 4.340 -0.002 0.000 0.212 111 L C 2.638 179.332 176.870 -0.293 0.000 1.103 111 L CA 1.328 56.030 54.840 -0.231 0.000 0.769 111 L CB -0.582 41.334 42.059 -0.238 0.000 0.908 111 L HN 0.333 nan 8.230 nan 0.000 0.438 112 K N -0.017 120.154 120.400 -0.382 0.000 2.062 112 K HA -0.076 4.243 4.320 -0.002 0.000 0.205 112 K C 2.100 178.526 176.600 -0.290 0.000 1.051 112 K CA 1.101 57.182 56.287 -0.343 0.000 0.941 112 K CB -0.176 32.097 32.500 -0.378 0.000 0.719 112 K HN 0.338 nan 8.250 nan 0.000 0.440 113 G N 1.096 109.756 108.800 -0.234 0.000 2.403 113 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 113 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 113 G C 1.350 176.149 174.900 -0.167 0.000 1.154 113 G CA 0.332 45.297 45.100 -0.226 0.000 0.784 113 G HN 0.177 nan 8.290 nan 0.000 0.538 114 L N 1.540 122.635 121.223 -0.213 0.000 2.072 114 L HA 0.219 4.557 4.340 -0.002 0.000 0.205 114 L C 2.841 179.453 176.870 -0.430 0.000 1.079 114 L CA 2.076 56.714 54.840 -0.337 0.000 0.752 114 L CB -0.996 40.866 42.059 -0.327 0.000 0.906 114 L HN 0.172 nan 8.230 nan 0.000 0.436 115 G N -1.147 107.512 108.800 -0.234 0.000 2.469 115 G HA2 -0.381 3.577 3.960 -0.002 0.000 0.220 115 G HA3 -0.381 3.577 3.960 -0.002 0.000 0.220 115 G C 1.603 176.471 174.900 -0.054 0.000 1.136 115 G CA 1.066 46.105 45.100 -0.101 0.000 0.759 115 G HN 0.453 nan 8.290 nan 0.000 0.562 116 F N 1.015 120.810 119.950 -0.258 0.000 2.113 116 F HA -0.066 4.460 4.527 -0.002 0.000 0.297 116 F C 2.818 178.552 175.800 -0.109 0.000 1.103 116 F CA 1.237 59.097 58.000 -0.235 0.000 1.248 116 F CB -0.452 38.232 39.000 -0.526 0.000 0.999 116 F HN 0.202 nan 8.300 nan 0.000 0.475 117 C N 0.307 119.602 119.300 -0.009 0.000 2.393 117 C HA -0.251 4.208 4.460 -0.002 0.000 0.276 117 C C 2.742 177.777 174.990 0.075 0.000 1.215 117 C CA 1.424 60.464 59.018 0.036 0.000 1.743 117 C CB -1.626 26.195 27.740 0.135 0.000 2.044 117 C HN 0.518 nan 8.230 nan 0.000 0.464 118 H N 1.116 120.222 119.070 0.061 0.000 2.387 118 H HA -0.090 4.464 4.556 -0.002 0.000 0.299 118 H C 2.557 177.912 175.328 0.046 0.000 1.090 118 H CA 2.042 58.169 56.048 0.130 0.000 1.332 118 H CB -0.869 28.960 29.762 0.112 0.000 1.386 118 H HN 0.636 nan 8.280 nan 0.000 0.516 119 S N 0.501 116.227 115.700 0.044 0.000 2.481 119 S HA -0.047 4.422 4.470 -0.002 0.000 0.231 119 S C 1.724 176.202 174.600 -0.203 0.000 0.996 119 S CA 0.426 58.577 58.200 -0.081 0.000 0.942 119 S CB 0.156 63.280 63.200 -0.126 0.000 0.768 119 S HN 0.203 nan 8.310 nan 0.000 0.520 120 R N 1.416 121.751 120.500 -0.276 0.000 2.334 120 R HA 0.282 4.620 4.340 -0.002 0.000 0.216 120 R C 0.010 176.170 176.300 -0.234 0.000 0.905 120 R CA 0.006 55.929 56.100 -0.295 0.000 1.064 120 R CB -0.817 29.253 30.300 -0.384 0.000 1.046 120 R HN 0.504 nan 8.270 nan 0.000 0.508 121 N N 0.380 118.932 118.700 -0.247 0.000 2.816 121 N HA -0.138 4.601 4.740 -0.002 0.000 0.247 121 N C -1.249 174.030 175.510 -0.386 0.000 1.100 121 N CA 0.555 53.231 53.050 -0.623 0.000 0.687 121 N CB -0.803 37.262 38.487 -0.702 0.000 1.003 121 N HN -0.075 nan 8.380 nan 0.000 0.554 122 V N 1.603 121.569 119.914 0.087 0.000 2.588 122 V HA 0.522 4.640 4.120 -0.002 0.000 0.304 122 V C 0.433 176.822 176.094 0.492 0.000 1.042 122 V CA -0.666 61.794 62.300 0.268 0.000 0.877 122 V CB 2.307 34.247 31.823 0.194 0.000 0.996 122 V HN 0.092 nan 8.190 nan 0.000 0.425 123 L N 3.819 125.297 121.223 0.424 0.000 2.307 123 L HA 0.500 4.839 4.340 -0.002 0.000 0.282 123 L C 1.363 178.363 176.870 0.216 0.000 1.051 123 L CA -0.599 54.425 54.840 0.307 0.000 0.804 123 L CB 1.043 43.180 42.059 0.130 0.000 1.197 123 L HN 0.734 nan 8.230 nan 0.000 0.431 124 H N 4.360 123.485 119.070 0.091 0.000 2.294 124 H HA 0.015 4.569 4.556 -0.002 0.000 0.306 124 H C 0.623 175.892 175.328 -0.099 0.000 1.065 124 H CA 1.482 57.469 56.048 -0.102 0.000 1.343 124 H CB 0.518 30.130 29.762 -0.250 0.000 1.396 124 H HN 0.613 nan 8.280 nan 0.000 0.506 125 R N -0.155 120.406 120.500 0.102 0.000 3.951 125 R HA -0.179 4.159 4.340 -0.002 0.000 0.352 125 R C -0.617 175.711 176.300 0.047 0.000 1.178 125 R CA 1.014 57.124 56.100 0.017 0.000 0.949 125 R CB -1.839 28.439 30.300 -0.036 0.000 1.452 125 R HN 0.343 nan 8.270 nan 0.000 0.540 126 D N -0.086 120.450 120.400 0.227 0.000 2.996 126 D HA 0.178 4.817 4.640 -0.002 0.000 0.343 126 D C -1.003 175.339 176.300 0.070 0.000 1.574 126 D CA -0.379 53.701 54.000 0.134 0.000 0.773 126 D CB 0.412 41.226 40.800 0.024 0.000 1.241 126 D HN -0.017 nan 8.370 nan 0.000 0.469 127 L N 2.189 123.375 121.223 -0.061 0.000 2.500 127 L HA 0.269 4.608 4.340 -0.002 0.000 0.272 127 L C 0.364 177.004 176.870 -0.383 0.000 1.149 127 L CA 0.996 55.647 54.840 -0.314 0.000 0.897 127 L CB -0.042 41.863 42.059 -0.256 0.000 1.178 127 L HN 0.158 nan 8.230 nan 0.000 0.473 128 K N 2.710 122.817 120.400 -0.488 0.000 2.615 128 K HA 0.491 4.809 4.320 -0.002 0.000 0.291 128 K C -2.753 173.584 176.600 -0.439 0.000 1.017 128 K CA -1.483 54.325 56.287 -0.798 0.000 0.882 128 K CB 0.808 32.755 32.500 -0.921 0.000 1.522 128 K HN -0.064 nan 8.250 nan 0.000 0.412 129 P HA -0.244 nan 4.420 nan 0.000 0.216 129 P C 0.916 178.099 177.300 -0.194 0.000 1.150 129 P CA 1.354 64.350 63.100 -0.173 0.000 0.837 129 P CB 0.064 31.784 31.700 0.034 0.000 0.786 130 Q N -0.287 119.420 119.800 -0.156 0.000 2.364 130 Q HA -0.133 4.206 4.340 -0.002 0.000 0.209 130 Q C 0.801 176.690 176.000 -0.186 0.000 0.977 130 Q CA 1.391 57.104 55.803 -0.150 0.000 0.885 130 Q CB -1.531 27.142 28.738 -0.109 0.000 0.941 130 Q HN 0.474 nan 8.270 nan 0.000 0.464 131 N N -0.163 118.408 118.700 -0.214 0.000 2.268 131 N HA 0.170 4.909 4.740 -0.002 0.000 0.204 131 N C -0.971 174.393 175.510 -0.244 0.000 1.124 131 N CA -0.277 52.647 53.050 -0.210 0.000 0.838 131 N CB 0.427 38.811 38.487 -0.171 0.000 0.994 131 N HN 0.000 nan 8.380 nan 0.000 0.489 132 L N 1.498 122.562 121.223 -0.265 0.000 2.333 132 L HA 0.473 4.812 4.340 -0.002 0.000 0.280 132 L C -0.562 176.127 176.870 -0.302 0.000 1.004 132 L CA -0.457 54.209 54.840 -0.290 0.000 0.820 132 L CB 1.734 43.600 42.059 -0.323 0.000 1.247 132 L HN -0.040 nan 8.230 nan 0.000 0.416 133 L N 4.576 125.627 121.223 -0.286 0.000 2.322 133 L HA 0.641 4.980 4.340 -0.002 0.000 0.279 133 L C -0.600 176.069 176.870 -0.334 0.000 1.036 133 L CA -0.553 54.115 54.840 -0.287 0.000 0.807 133 L CB 1.633 43.544 42.059 -0.246 0.000 1.226 133 L HN 0.436 nan 8.230 nan 0.000 0.433 134 I N 2.095 122.471 120.570 -0.324 0.000 2.478 134 I HA 0.280 4.449 4.170 -0.002 0.000 0.287 134 I C -0.260 175.741 176.117 -0.193 0.000 1.042 134 I CA -0.327 60.776 61.300 -0.329 0.000 1.067 134 I CB 1.858 39.580 38.000 -0.463 0.000 1.233 134 I HN 0.641 nan 8.210 nan 0.000 0.431 135 N N 3.759 122.373 118.700 -0.144 0.000 2.424 135 N HA 0.195 4.933 4.740 -0.002 0.000 0.257 135 N C 1.092 176.604 175.510 0.004 0.000 1.250 135 N CA -0.471 52.532 53.050 -0.079 0.000 0.946 135 N CB 1.129 39.588 38.487 -0.047 0.000 1.175 135 N HN 0.488 nan 8.380 nan 0.000 0.477 136 R N 1.022 121.538 120.500 0.028 0.000 2.127 136 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 136 R C 0.648 176.995 176.300 0.080 0.000 1.134 136 R CA 1.711 57.853 56.100 0.071 0.000 0.975 136 R CB -0.079 30.263 30.300 0.069 0.000 0.865 136 R HN 0.588 nan 8.270 nan 0.000 0.447 137 N N -0.674 118.062 118.700 0.060 0.000 2.521 137 N HA 0.075 4.814 4.740 -0.002 0.000 0.188 137 N C 0.715 176.274 175.510 0.081 0.000 1.146 137 N CA 0.937 54.023 53.050 0.060 0.000 0.893 137 N CB 0.557 39.068 38.487 0.041 0.000 0.975 137 N HN 0.380 nan 8.380 nan 0.000 0.451 138 G N 0.221 109.088 108.800 0.111 0.000 2.160 138 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.251 138 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.251 138 G C -0.502 174.489 174.900 0.151 0.000 1.008 138 G CA -0.170 45.047 45.100 0.194 0.000 0.724 138 G HN 0.443 nan 8.290 nan 0.000 0.514 139 E N -0.572 119.651 120.200 0.037 0.000 2.338 139 E HA 0.534 4.882 4.350 -0.002 0.000 0.272 139 E C 0.242 176.765 176.600 -0.129 0.000 1.029 139 E CA -0.449 55.943 56.400 -0.013 0.000 0.872 139 E CB 1.746 31.434 29.700 -0.019 0.000 1.015 139 E HN 0.381 nan 8.360 nan 0.000 0.417 140 L N 2.923 124.051 121.223 -0.158 0.000 2.317 140 L HA 0.452 4.790 4.340 -0.002 0.000 0.281 140 L C -1.165 175.602 176.870 -0.172 0.000 1.024 140 L CA -0.530 54.138 54.840 -0.287 0.000 0.810 140 L CB 0.730 42.551 42.059 -0.396 0.000 1.240 140 L HN 0.436 nan 8.230 nan 0.000 0.427 141 K N 5.776 126.063 120.400 -0.187 0.000 2.507 141 K HA 0.439 4.758 4.320 -0.002 0.000 0.251 141 K C -1.309 175.220 176.600 -0.118 0.000 0.943 141 K CA -0.628 55.594 56.287 -0.109 0.000 0.794 141 K CB 2.249 34.701 32.500 -0.080 0.000 1.188 141 K HN 0.524 nan 8.250 nan 0.000 0.428 142 L N 2.515 123.702 121.223 -0.061 0.000 2.490 142 L HA 0.314 4.653 4.340 -0.002 0.000 0.274 142 L C 0.288 177.223 176.870 0.109 0.000 1.201 142 L CA 0.258 55.069 54.840 -0.049 0.000 0.869 142 L CB 0.590 42.650 42.059 0.001 0.000 1.123 142 L HN 0.840 nan 8.230 nan 0.000 0.484 143 A N 2.552 125.393 122.820 0.036 0.000 2.552 143 A HA 0.613 4.931 4.320 -0.002 0.000 0.288 143 A C -0.676 176.952 177.584 0.073 0.000 1.193 143 A CA -0.708 51.383 52.037 0.090 0.000 0.713 143 A CB 1.136 20.056 19.000 -0.134 0.000 1.305 143 A HN 0.722 nan 8.150 nan 0.000 0.424 144 N N -0.945 117.786 118.700 0.052 0.000 2.573 144 N HA -0.138 4.601 4.740 -0.002 0.000 0.275 144 N C -0.768 174.688 175.510 -0.089 0.000 1.208 144 N CA 0.791 53.830 53.050 -0.019 0.000 0.688 144 N CB -1.065 37.349 38.487 -0.120 0.000 0.882 144 N HN 0.563 nan 8.380 nan 0.000 0.548 145 F N -0.399 119.525 119.950 -0.044 0.000 2.660 145 F HA 0.284 4.809 4.527 -0.002 0.000 0.297 145 F C 2.113 177.884 175.800 -0.049 0.000 1.132 145 F CA 0.073 57.990 58.000 -0.139 0.000 1.372 145 F CB 0.326 39.312 39.000 -0.024 0.000 1.003 145 F HN 0.432 nan 8.300 nan 0.000 0.524 146 G N -0.341 108.566 108.800 0.178 0.000 2.470 146 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.220 146 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.220 146 G C 1.433 176.375 174.900 0.071 0.000 1.121 146 G CA 0.685 45.920 45.100 0.226 0.000 0.766 146 G HN 0.344 nan 8.290 nan 0.000 0.553 147 L N 0.384 121.593 121.223 -0.023 0.000 2.640 147 L HA 0.502 4.840 4.340 -0.002 0.000 0.230 147 L C 1.741 178.571 176.870 -0.067 0.000 1.123 147 L CA 0.039 54.854 54.840 -0.042 0.000 0.900 147 L CB 0.282 42.305 42.059 -0.059 0.000 1.146 147 L HN 0.181 nan 8.230 nan 0.000 0.484 148 A N 0.953 123.716 122.820 -0.095 0.000 2.448 148 A HA 0.482 4.800 4.320 -0.002 0.000 0.239 148 A C 0.367 177.977 177.584 0.042 0.000 1.080 148 A CA 0.039 52.061 52.037 -0.024 0.000 0.779 148 A CB 0.132 19.216 19.000 0.140 0.000 1.026 148 A HN 0.427 nan 8.150 nan 0.000 0.499 149 R N 0.039 120.577 120.500 0.062 0.000 2.707 149 R HA 0.688 5.026 4.340 -0.002 0.000 0.272 149 R C -0.576 175.782 176.300 0.097 0.000 1.011 149 R CA -0.241 55.889 56.100 0.050 0.000 0.893 149 R CB 1.322 31.612 30.300 -0.017 0.000 1.233 149 R HN 1.044 nan 8.270 nan 0.000 0.464 150 A N 2.316 125.175 122.820 0.065 0.000 2.407 150 A HA 0.539 4.857 4.320 -0.002 0.000 0.248 150 A C -0.505 177.137 177.584 0.097 0.000 1.082 150 A CA -0.365 51.695 52.037 0.038 0.000 0.785 150 A CB -0.095 18.895 19.000 -0.018 0.000 1.020 150 A HN 0.613 nan 8.150 nan 0.000 0.489 151 F N -1.062 118.887 119.950 -0.001 0.000 2.620 151 F HA 0.836 5.362 4.527 -0.002 0.000 0.320 151 F C 0.630 176.468 175.800 0.064 0.000 1.069 151 F CA -0.327 57.698 58.000 0.042 0.000 0.953 151 F CB 1.476 40.499 39.000 0.038 0.000 1.322 151 F HN 1.075 nan 8.300 nan 0.000 0.479 152 G N 0.993 109.923 108.800 0.217 0.000 3.505 152 G HA2 -0.020 3.938 3.960 -0.002 0.000 0.210 152 G HA3 -0.020 3.938 3.960 -0.002 0.000 0.210 152 G C -0.386 174.576 174.900 0.103 0.000 1.047 152 G CA -0.322 44.820 45.100 0.069 0.000 0.884 152 G HN 0.715 nan 8.290 nan 0.000 0.434 153 I N 3.755 124.385 120.570 0.100 0.000 2.533 153 I HA 0.281 4.449 4.170 -0.002 0.000 0.284 153 I C -1.784 174.383 176.117 0.083 0.000 1.109 153 I CA -1.546 59.799 61.300 0.075 0.000 1.412 153 I CB 1.022 39.057 38.000 0.059 0.000 1.396 153 I HN -0.051 nan 8.210 nan 0.000 0.543 154 P HA -0.008 nan 4.420 nan 0.000 0.256 154 P C -0.836 176.457 177.300 -0.012 0.000 1.173 154 P CA 0.287 63.394 63.100 0.012 0.000 0.768 154 P CB 0.168 31.870 31.700 0.004 0.000 0.758 155 V N 4.880 124.753 119.914 -0.068 0.000 2.919 155 V HA 0.329 4.448 4.120 -0.002 0.000 0.316 155 V C 1.625 177.621 176.094 -0.163 0.000 1.077 155 V CA -0.693 61.540 62.300 -0.112 0.000 0.977 155 V CB 2.176 33.889 31.823 -0.183 0.000 1.039 155 V HN 0.424 nan 8.190 nan 0.000 0.441 156 R N 0.679 121.100 120.500 -0.132 0.000 2.148 156 R HA 0.143 4.482 4.340 -0.002 0.000 0.223 156 R C 0.348 176.537 176.300 -0.184 0.000 1.088 156 R CA 1.226 57.251 56.100 -0.126 0.000 0.985 156 R CB -0.027 30.228 30.300 -0.076 0.000 0.880 156 R HN 0.923 nan 8.270 nan 0.000 0.451 157 C N -4.699 114.441 119.300 -0.265 0.000 2.969 157 C HA 0.324 4.783 4.460 -0.002 0.000 0.338 157 C C -0.303 174.473 174.990 -0.356 0.000 1.217 157 C CA -1.860 56.953 59.018 -0.341 0.000 1.146 157 C CB 0.169 27.811 27.740 -0.165 0.000 1.366 157 C HN 0.246 nan 8.230 nan 0.000 0.488 158 Y N 0.733 120.923 120.300 -0.182 0.000 3.045 158 Y HA 0.746 5.295 4.550 -0.002 0.000 0.391 158 Y C 1.265 177.138 175.900 -0.046 0.000 1.234 158 Y CA 0.043 58.053 58.100 -0.149 0.000 1.281 158 Y CB 0.285 38.551 38.460 -0.325 0.000 1.401 158 Y HN 0.937 nan 8.280 nan 0.000 0.837 159 S N -0.999 114.852 115.700 0.251 0.000 2.568 159 S HA 0.622 5.091 4.470 -0.002 0.000 0.293 159 S C -0.015 174.755 174.600 0.283 0.000 1.089 159 S CA -0.190 58.128 58.200 0.196 0.000 0.945 159 S CB 1.548 64.841 63.200 0.155 0.000 1.077 159 S HN 0.645 nan 8.310 nan 0.000 0.485 160 A N 2.040 124.984 122.820 0.208 0.000 2.195 160 A HA 0.251 4.570 4.320 -0.002 0.000 0.210 160 A C 0.843 178.506 177.584 0.132 0.000 1.165 160 A CA 0.564 52.727 52.037 0.210 0.000 0.806 160 A CB -0.501 18.593 19.000 0.158 0.000 0.847 160 A HN 0.910 nan 8.150 nan 0.000 0.482 161 E N 0.772 121.038 120.200 0.110 0.000 2.467 161 E HA 0.305 4.654 4.350 -0.002 0.000 0.321 161 E C -0.282 176.354 176.600 0.061 0.000 1.388 161 E CA -0.045 56.397 56.400 0.070 0.000 1.508 161 E CB -0.584 29.151 29.700 0.058 0.000 1.250 161 E HN 0.364 nan 8.360 nan 0.000 0.500 162 V N -1.454 118.489 119.914 0.048 0.000 2.971 162 V HA 0.710 4.829 4.120 -0.002 0.000 0.309 162 V C -0.288 175.800 176.094 -0.010 0.000 1.130 162 V CA -1.158 61.153 62.300 0.018 0.000 0.964 162 V CB 1.743 33.575 31.823 0.016 0.000 1.029 162 V HN 0.263 nan 8.190 nan 0.000 0.427 163 V N 0.739 120.653 119.914 0.001 0.000 3.456 163 V HA -0.161 3.957 4.120 -0.002 0.000 0.495 163 V C 0.532 176.661 176.094 0.058 0.000 0.682 163 V CA 0.692 63.014 62.300 0.037 0.000 2.042 163 V CB -1.692 30.160 31.823 0.049 0.000 2.479 163 V HN 1.405 nan 8.190 nan 0.000 0.506 164 T N 6.097 120.699 114.554 0.080 0.000 2.923 164 T HA 0.105 4.454 4.350 -0.002 0.000 0.304 164 T C 1.184 175.959 174.700 0.124 0.000 1.044 164 T CA 0.615 62.764 62.100 0.081 0.000 1.141 164 T CB 0.531 69.467 68.868 0.114 0.000 1.023 164 T HN 1.044 nan 8.240 nan 0.000 0.533 165 L N 3.774 125.004 121.223 0.013 0.000 2.030 165 L HA -0.164 4.175 4.340 -0.002 0.000 0.222 165 L C 1.867 178.841 176.870 0.174 0.000 1.082 165 L CA 2.092 56.958 54.840 0.043 0.000 0.785 165 L CB -0.692 41.361 42.059 -0.011 0.000 0.895 165 L HN 0.777 nan 8.230 nan 0.000 0.439 166 W N -1.339 119.942 121.300 -0.031 0.000 2.525 166 W HA -0.097 4.562 4.660 -0.002 0.000 0.259 166 W C 1.770 178.040 176.519 -0.415 0.000 1.253 166 W CA 0.509 57.713 57.345 -0.234 0.000 1.262 166 W CB -1.094 28.147 29.460 -0.365 0.000 1.122 166 W HN 0.328 nan 8.180 nan 0.000 0.607 167 Y N -0.867 119.639 120.300 0.343 0.000 2.531 167 Y HA 0.271 4.819 4.550 -0.002 0.000 0.249 167 Y C 1.073 177.163 175.900 0.317 0.000 1.168 167 Y CA -0.689 57.607 58.100 0.326 0.000 1.226 167 Y CB -0.238 38.345 38.460 0.205 0.000 1.177 167 Y HN -0.374 nan 8.280 nan 0.000 0.527 168 R N 3.363 124.012 120.500 0.248 0.000 2.267 168 R HA 0.215 4.553 4.340 -0.002 0.000 0.319 168 R C -2.646 173.511 176.300 -0.240 0.000 1.067 168 R CA -1.890 54.234 56.100 0.041 0.000 0.936 168 R CB 0.326 30.616 30.300 -0.017 0.000 1.006 168 R HN -0.052 nan 8.270 nan 0.000 0.452 169 P HA 0.045 nan 4.420 nan 0.000 0.272 169 P C -2.273 174.557 177.300 -0.783 0.000 1.223 169 P CA -1.322 61.056 63.100 -1.202 0.000 0.784 169 P CB 0.782 32.021 31.700 -0.769 0.000 0.923 170 P HA -0.227 nan 4.420 nan 0.000 0.216 170 P C 1.165 178.320 177.300 -0.241 0.000 1.150 170 P CA 1.683 64.426 63.100 -0.594 0.000 0.843 170 P CB -0.238 31.222 31.700 -0.401 0.000 0.787 171 D N 0.022 120.460 120.400 0.064 0.000 2.123 171 D HA -0.114 4.524 4.640 -0.002 0.000 0.196 171 D C 1.922 178.339 176.300 0.194 0.000 0.992 171 D CA 1.089 55.312 54.000 0.372 0.000 0.833 171 D CB -1.244 39.787 40.800 0.384 0.000 0.954 171 D HN 0.077 nan 8.370 nan 0.000 0.455 172 V N 1.129 121.061 119.914 0.029 0.000 2.427 172 V HA -0.174 3.944 4.120 -0.002 0.000 0.248 172 V C 2.827 178.925 176.094 0.007 0.000 1.051 172 V CA 0.914 63.237 62.300 0.039 0.000 1.048 172 V CB -0.588 31.205 31.823 -0.051 0.000 0.666 172 V HN 0.157 nan 8.190 nan 0.000 0.456 173 L N -1.144 120.006 121.223 -0.121 0.000 2.127 173 L HA -0.144 4.195 4.340 -0.002 0.000 0.211 173 L C 2.090 178.955 176.870 -0.009 0.000 1.089 173 L CA 1.692 56.440 54.840 -0.154 0.000 0.757 173 L CB -0.517 41.318 42.059 -0.373 0.000 0.899 173 L HN 0.280 nan 8.230 nan 0.000 0.434 174 F N -0.296 119.689 119.950 0.058 0.000 2.804 174 F HA 0.118 4.643 4.527 -0.002 0.000 0.303 174 F C 1.657 177.508 175.800 0.084 0.000 1.154 174 F CA 0.170 58.226 58.000 0.092 0.000 1.401 174 F CB 0.151 39.225 39.000 0.124 0.000 1.106 174 F HN 0.264 nan 8.300 nan 0.000 0.568 175 G N 0.693 109.637 108.800 0.239 0.000 2.141 175 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.242 175 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.242 175 G C 0.257 175.258 174.900 0.168 0.000 0.982 175 G CA -0.182 45.022 45.100 0.173 0.000 0.662 175 G HN 0.556 nan 8.290 nan 0.000 0.527 176 A N -0.120 122.825 122.820 0.208 0.000 2.546 176 A HA 0.569 4.888 4.320 -0.002 0.000 0.243 176 A C 1.204 178.918 177.584 0.216 0.000 1.063 176 A CA 1.280 53.440 52.037 0.205 0.000 0.757 176 A CB 0.235 19.391 19.000 0.260 0.000 0.991 176 A HN 0.448 nan 8.150 nan 0.000 0.503 177 K N 1.602 122.072 120.400 0.116 0.000 2.354 177 K HA 0.247 4.566 4.320 -0.002 0.000 0.194 177 K C -0.102 176.407 176.600 -0.152 0.000 1.038 177 K CA 0.115 56.439 56.287 0.061 0.000 1.052 177 K CB 0.252 32.764 32.500 0.021 0.000 0.861 177 K HN 0.677 nan 8.250 nan 0.000 0.535 178 L N 1.595 122.737 121.223 -0.137 0.000 2.307 178 L HA 0.360 4.699 4.340 -0.002 0.000 0.284 178 L C -1.393 175.410 176.870 -0.112 0.000 1.023 178 L CA -0.908 53.756 54.840 -0.294 0.000 0.810 178 L CB 0.828 42.773 42.059 -0.191 0.000 1.231 178 L HN 0.039 nan 8.230 nan 0.000 0.423 179 Y N 1.048 121.411 120.300 0.105 0.000 2.677 179 Y HA 0.668 5.217 4.550 -0.003 0.000 0.334 179 Y C -0.564 175.355 175.900 0.032 0.000 1.196 179 Y CA -1.036 57.105 58.100 0.069 0.000 1.059 179 Y CB 0.510 39.008 38.460 0.064 0.000 1.315 179 Y HN 0.512 nan 8.280 nan 0.000 0.455 180 S N -1.052 114.738 115.700 0.149 0.000 2.721 180 S HA 0.364 4.832 4.470 -0.002 0.000 0.296 180 S C 0.962 175.449 174.600 -0.188 0.000 1.093 180 S CA -0.018 58.119 58.200 -0.105 0.000 0.959 180 S CB 0.549 63.681 63.200 -0.112 0.000 1.301 180 S HN 1.143 nan 8.310 nan 0.000 0.550 181 T N -0.297 114.022 114.554 -0.393 0.000 2.946 181 T HA -0.124 4.224 4.350 -0.002 0.000 0.271 181 T C 1.948 176.499 174.700 -0.248 0.000 1.104 181 T CA 1.523 63.310 62.100 -0.522 0.000 1.114 181 T CB -1.254 67.099 68.868 -0.859 0.000 0.867 181 T HN 0.816 nan 8.240 nan 0.000 0.513 182 S N 1.470 117.101 115.700 -0.115 0.000 2.419 182 S HA -0.074 4.395 4.470 -0.002 0.000 0.235 182 S C 1.952 176.572 174.600 0.033 0.000 1.019 182 S CA 0.722 58.915 58.200 -0.012 0.000 0.982 182 S CB -0.938 62.260 63.200 -0.002 0.000 0.789 182 S HN 0.626 nan 8.310 nan 0.000 0.490 183 I N 1.808 122.366 120.570 -0.021 0.000 2.208 183 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 183 I C 1.544 177.692 176.117 0.053 0.000 1.097 183 I CA 2.070 63.334 61.300 -0.059 0.000 1.363 183 I CB -0.260 37.549 38.000 -0.319 0.000 1.051 183 I HN 0.220 nan 8.210 nan 0.000 0.413 184 D N 0.242 120.694 120.400 0.088 0.000 2.183 184 D HA -0.126 4.513 4.640 -0.002 0.000 0.203 184 D C 2.218 178.613 176.300 0.159 0.000 0.969 184 D CA 0.963 55.053 54.000 0.150 0.000 0.842 184 D CB -0.053 40.906 40.800 0.264 0.000 0.957 184 D HN 0.322 nan 8.370 nan 0.000 0.484 185 M N -0.444 119.260 119.600 0.174 0.000 2.175 185 M HA -0.114 4.365 4.480 -0.002 0.000 0.264 185 M C 2.113 178.506 176.300 0.155 0.000 1.063 185 M CA 0.705 56.092 55.300 0.145 0.000 1.119 185 M CB -1.196 31.479 32.600 0.126 0.000 1.377 185 M HN 0.292 nan 8.290 nan 0.000 0.415 186 W N 1.606 122.927 121.300 0.036 0.000 2.335 186 W HA -0.189 4.469 4.660 -0.003 0.000 0.311 186 W C 2.026 178.608 176.519 0.105 0.000 1.213 186 W CA 1.989 59.366 57.345 0.053 0.000 1.274 186 W CB -0.461 29.011 29.460 0.019 0.000 1.148 186 W HN 0.233 nan 8.180 nan 0.000 0.498 187 S N 1.144 117.020 115.700 0.293 0.000 2.359 187 S HA -0.179 4.289 4.470 -0.002 0.000 0.224 187 S C 2.168 176.836 174.600 0.115 0.000 1.035 187 S CA 1.843 60.196 58.200 0.254 0.000 1.018 187 S CB -1.032 62.293 63.200 0.208 0.000 0.876 187 S HN 0.367 nan 8.310 nan 0.000 0.448 188 A N 1.609 124.460 122.820 0.052 0.000 1.948 188 A HA -0.043 4.276 4.320 -0.002 0.000 0.220 188 A C 2.329 179.931 177.584 0.029 0.000 1.177 188 A CA 1.921 53.968 52.037 0.017 0.000 0.636 188 A CB -1.495 17.506 19.000 0.000 0.000 0.815 188 A HN 0.538 nan 8.150 nan 0.000 0.449 189 G N -1.107 107.670 108.800 -0.040 0.000 2.418 189 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.217 189 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.217 189 G C 1.573 176.408 174.900 -0.109 0.000 1.158 189 G CA 1.265 46.311 45.100 -0.090 0.000 0.771 189 G HN 0.537 nan 8.290 nan 0.000 0.545 190 C N 0.305 119.515 119.300 -0.151 0.000 2.422 190 C HA 0.073 4.531 4.460 -0.002 0.000 0.279 190 C C 2.816 177.866 174.990 0.099 0.000 1.305 190 C CA 0.346 59.326 59.018 -0.063 0.000 1.757 190 C CB -0.932 26.855 27.740 0.077 0.000 1.962 190 C HN 0.465 nan 8.230 nan 0.000 0.499 191 I N -0.278 120.401 120.570 0.181 0.000 2.353 191 I HA -0.150 4.018 4.170 -0.002 0.000 0.248 191 I C 2.430 178.691 176.117 0.241 0.000 1.119 191 I CA 1.159 62.589 61.300 0.217 0.000 1.417 191 I CB -0.509 37.572 38.000 0.134 0.000 1.078 191 I HN 0.202 nan 8.210 nan 0.000 0.421 192 F N 2.258 122.211 119.950 0.005 0.000 2.065 192 F HA -0.302 4.224 4.527 -0.002 0.000 0.298 192 F C 2.513 178.275 175.800 -0.063 0.000 1.112 192 F CA 1.388 59.373 58.000 -0.025 0.000 1.212 192 F CB -0.928 38.016 39.000 -0.094 0.000 0.975 192 F HN 0.059 nan 8.300 nan 0.000 0.476 193 A N 0.083 122.818 122.820 -0.141 0.000 1.917 193 A HA -0.239 4.080 4.320 -0.002 0.000 0.219 193 A C 2.172 179.642 177.584 -0.191 0.000 1.182 193 A CA 1.954 53.822 52.037 -0.282 0.000 0.633 193 A CB -0.908 17.893 19.000 -0.332 0.000 0.819 193 A HN 0.581 nan 8.150 nan 0.000 0.448 194 E N -0.711 119.441 120.200 -0.079 0.000 2.051 194 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 194 E C 1.881 178.431 176.600 -0.083 0.000 0.991 194 E CA 1.038 57.377 56.400 -0.102 0.000 0.799 194 E CB -0.301 29.426 29.700 0.044 0.000 0.748 194 E HN 0.393 nan 8.360 nan 0.000 0.449 195 L N 0.701 122.022 121.223 0.163 0.000 2.043 195 L HA -0.172 4.166 4.340 -0.002 0.000 0.212 195 L C 2.217 179.157 176.870 0.118 0.000 1.075 195 L CA 1.930 56.941 54.840 0.286 0.000 0.752 195 L CB -0.927 41.374 42.059 0.402 0.000 0.891 195 L HN 0.085 nan 8.230 nan 0.000 0.432 196 A N -2.131 120.685 122.820 -0.007 0.000 2.195 196 A HA 0.009 4.328 4.320 -0.002 0.000 0.210 196 A C 1.884 179.389 177.584 -0.131 0.000 1.165 196 A CA 0.703 52.686 52.037 -0.089 0.000 0.806 196 A CB -0.271 18.559 19.000 -0.283 0.000 0.847 196 A HN 0.488 nan 8.150 nan 0.000 0.482 197 N N -0.185 118.420 118.700 -0.158 0.000 2.269 197 N HA 0.386 5.124 4.740 -0.002 0.000 0.236 197 N C 0.524 175.942 175.510 -0.154 0.000 1.101 197 N CA 1.372 54.321 53.050 -0.168 0.000 1.155 197 N CB 0.200 38.563 38.487 -0.206 0.000 1.526 197 N HN 0.162 nan 8.380 nan 0.000 0.582 198 A N -1.546 121.150 122.820 -0.207 0.000 2.709 198 A HA 0.561 4.880 4.320 -0.002 0.000 0.241 198 A C 0.544 177.904 177.584 -0.372 0.000 0.879 198 A CA 0.230 52.139 52.037 -0.212 0.000 1.120 198 A CB -0.548 18.363 19.000 -0.148 0.000 1.226 198 A HN 0.852 nan 8.150 nan 0.000 0.468 199 G N 0.077 108.502 108.800 -0.625 0.000 2.153 199 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.252 199 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.252 199 G C 0.134 174.632 174.900 -0.670 0.000 0.994 199 G CA 0.346 44.646 45.100 -1.333 0.000 0.698 199 G HN 0.512 nan 8.290 nan 0.000 0.521 200 R N 0.081 120.357 120.500 -0.372 0.000 2.474 200 R HA 0.481 4.820 4.340 -0.002 0.000 0.295 200 R C -2.451 173.720 176.300 -0.216 0.000 0.980 200 R CA -2.316 53.647 56.100 -0.228 0.000 0.934 200 R CB 0.734 30.910 30.300 -0.208 0.000 1.101 200 R HN 0.062 nan 8.270 nan 0.000 0.469 201 P HA -0.030 nan 4.420 nan 0.000 0.266 201 P C 0.739 177.798 177.300 -0.401 0.000 1.195 201 P CA -0.202 62.751 63.100 -0.246 0.000 0.768 201 P CB 0.573 32.066 31.700 -0.345 0.000 0.838 202 L N 3.097 124.033 121.223 -0.479 0.000 2.131 202 L HA 0.147 4.486 4.340 -0.002 0.000 0.206 202 L C 0.297 176.638 176.870 -0.883 0.000 1.087 202 L CA 1.760 56.156 54.840 -0.739 0.000 0.767 202 L CB -0.352 41.122 42.059 -0.975 0.000 0.917 202 L HN 0.203 nan 8.230 nan 0.000 0.441 203 F N 1.086 120.836 119.950 -0.333 0.000 2.660 203 F HA 0.411 4.937 4.527 -0.002 0.000 0.352 203 F C -2.111 173.333 175.800 -0.594 0.000 1.257 203 F CA -2.500 55.297 58.000 -0.339 0.000 1.200 203 F CB 0.338 39.231 39.000 -0.179 0.000 1.473 203 F HN -0.023 nan 8.300 nan 0.000 0.561 204 P HA 0.148 nan 4.420 nan 0.000 0.220 204 P C 0.669 177.597 177.300 -0.620 0.000 1.806 204 P CA 0.241 62.432 63.100 -1.515 0.000 0.976 204 P CB 0.281 31.205 31.700 -1.292 0.000 1.952 205 G N 1.836 110.512 108.800 -0.207 0.000 2.594 205 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.243 205 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.243 205 G C 0.885 175.940 174.900 0.258 0.000 1.229 205 G CA -0.341 44.794 45.100 0.060 0.000 0.843 205 G HN 0.151 nan 8.290 nan 0.000 0.578 206 N N -0.064 118.723 118.700 0.146 0.000 2.416 206 N HA 0.096 4.834 4.740 -0.002 0.000 0.177 206 N C 0.007 175.586 175.510 0.115 0.000 1.036 206 N CA 1.168 54.305 53.050 0.145 0.000 0.901 206 N CB 0.136 38.675 38.487 0.086 0.000 0.976 206 N HN 0.830 nan 8.380 nan 0.000 0.444 207 D N -4.028 116.428 120.400 0.093 0.000 2.769 207 D HA 0.070 4.709 4.640 -0.002 0.000 0.309 207 D C 0.514 176.834 176.300 0.035 0.000 1.315 207 D CA -0.676 53.359 54.000 0.058 0.000 0.780 207 D CB 0.770 41.599 40.800 0.048 0.000 1.312 207 D HN -0.280 nan 8.370 nan 0.000 0.437 208 V N -0.095 119.831 119.914 0.021 0.000 2.324 208 V HA -0.231 3.888 4.120 -0.002 0.000 0.250 208 V C 1.823 177.901 176.094 -0.028 0.000 1.060 208 V CA 2.667 64.961 62.300 -0.010 0.000 1.042 208 V CB -0.783 31.047 31.823 0.012 0.000 0.650 208 V HN 0.781 nan 8.190 nan 0.000 0.450 209 D N -0.224 120.199 120.400 0.038 0.000 2.097 209 D HA -0.207 4.432 4.640 -0.002 0.000 0.197 209 D C 1.880 178.197 176.300 0.027 0.000 0.984 209 D CA 1.502 55.565 54.000 0.105 0.000 0.826 209 D CB -0.232 40.656 40.800 0.146 0.000 0.973 209 D HN 0.464 nan 8.370 nan 0.000 0.460 210 D N -0.921 119.488 120.400 0.015 0.000 2.219 210 D HA -0.163 4.475 4.640 -0.002 0.000 0.205 210 D C 1.886 178.127 176.300 -0.097 0.000 0.970 210 D CA 0.835 54.827 54.000 -0.013 0.000 0.851 210 D CB -0.132 40.678 40.800 0.017 0.000 0.943 210 D HN 0.114 nan 8.370 nan 0.000 0.488 211 Q N -0.039 119.692 119.800 -0.116 0.000 2.046 211 Q HA -0.031 4.307 4.340 -0.002 0.000 0.200 211 Q C 2.186 177.932 176.000 -0.422 0.000 0.975 211 Q CA 1.267 56.958 55.803 -0.187 0.000 0.836 211 Q CB -0.409 28.256 28.738 -0.123 0.000 0.896 211 Q HN 0.384 nan 8.270 nan 0.000 0.428 212 L N 0.211 121.106 121.223 -0.546 0.000 2.042 212 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 212 L C 2.367 178.642 176.870 -0.991 0.000 1.076 212 L CA 1.457 55.686 54.840 -1.018 0.000 0.749 212 L CB -0.448 40.943 42.059 -1.113 0.000 0.893 212 L HN 0.204 nan 8.230 nan 0.000 0.432 213 K N -0.076 120.002 120.400 -0.537 0.000 2.026 213 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 213 K C 2.224 178.666 176.600 -0.263 0.000 1.048 213 K CA 1.332 57.471 56.287 -0.246 0.000 0.929 213 K CB -0.245 32.234 32.500 -0.035 0.000 0.713 213 K HN 0.322 nan 8.250 nan 0.000 0.439 214 R N 0.728 121.075 120.500 -0.254 0.000 2.081 214 R HA -0.047 4.292 4.340 -0.002 0.000 0.235 214 R C 2.474 178.654 176.300 -0.199 0.000 1.131 214 R CA 1.243 57.256 56.100 -0.145 0.000 0.960 214 R CB -0.385 29.895 30.300 -0.034 0.000 0.856 214 R HN 0.178 nan 8.270 nan 0.000 0.436 215 I N -0.045 120.180 120.570 -0.576 0.000 2.179 215 I HA -0.273 3.895 4.170 -0.002 0.000 0.242 215 I C 1.800 177.870 176.117 -0.079 0.000 1.088 215 I CA 1.217 62.076 61.300 -0.735 0.000 1.357 215 I CB -0.268 37.208 38.000 -0.874 0.000 1.051 215 I HN 0.053 nan 8.210 nan 0.000 0.409 216 F N 1.039 120.890 119.950 -0.167 0.000 2.163 216 F HA -0.056 4.470 4.527 -0.002 0.000 0.297 216 F C 2.663 178.451 175.800 -0.020 0.000 1.094 216 F CA 0.916 58.923 58.000 0.012 0.000 1.290 216 F CB -1.194 37.895 39.000 0.148 0.000 1.017 216 F HN -0.051 nan 8.300 nan 0.000 0.483 217 R N -0.088 120.327 120.500 -0.142 0.000 2.103 217 R HA -0.213 4.125 4.340 -0.002 0.000 0.242 217 R C 2.168 178.433 176.300 -0.058 0.000 1.142 217 R CA 1.672 57.555 56.100 -0.361 0.000 0.960 217 R CB -0.843 29.197 30.300 -0.433 0.000 0.858 217 R HN 0.255 nan 8.270 nan 0.000 0.439 218 L N -0.065 121.192 121.223 0.057 0.000 2.127 218 L HA -0.045 4.294 4.340 -0.002 0.000 0.203 218 L C 1.636 178.590 176.870 0.139 0.000 1.080 218 L CA 1.544 56.452 54.840 0.114 0.000 0.768 218 L CB -0.043 42.149 42.059 0.222 0.000 0.924 218 L HN 0.036 nan 8.230 nan 0.000 0.444 219 L N -0.009 121.334 121.223 0.199 0.000 2.477 219 L HA 0.461 4.799 4.340 -0.002 0.000 0.220 219 L C 0.833 177.803 176.870 0.168 0.000 1.106 219 L CA 0.664 55.621 54.840 0.195 0.000 0.851 219 L CB -0.749 41.469 42.059 0.265 0.000 0.994 219 L HN 0.373 nan 8.230 nan 0.000 0.462 220 G N -0.619 108.295 108.800 0.190 0.000 2.907 220 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.686 220 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.686 220 G C -0.171 174.759 174.900 0.050 0.000 1.115 220 G CA -0.558 44.635 45.100 0.155 0.000 0.760 220 G HN -0.055 nan 8.290 nan 0.000 0.620 221 T N 4.632 119.173 114.554 -0.022 0.000 2.888 221 T HA 0.457 4.805 4.350 -0.002 0.000 0.301 221 T C -1.772 172.762 174.700 -0.277 0.000 1.001 221 T CA 0.013 61.860 62.100 -0.421 0.000 1.147 221 T CB 0.985 69.721 68.868 -0.220 0.000 0.931 221 T HN 0.511 nan 8.240 nan 0.000 0.541 222 P HA 0.210 nan 4.420 nan 0.000 0.271 222 P C 0.198 177.514 177.300 0.026 0.000 1.216 222 P CA -0.465 62.634 63.100 -0.003 0.000 0.771 222 P CB 0.317 32.169 31.700 0.254 0.000 0.864 223 T N -1.363 113.226 114.554 0.059 0.000 2.874 223 T HA 0.225 4.574 4.350 -0.002 0.000 0.281 223 T C 1.046 175.780 174.700 0.056 0.000 0.994 223 T CA -0.659 61.465 62.100 0.039 0.000 1.015 223 T CB 0.852 69.739 68.868 0.031 0.000 1.028 223 T HN 0.350 nan 8.240 nan 0.000 0.523 224 E N 0.192 120.395 120.200 0.005 0.000 2.268 224 E HA -0.117 4.232 4.350 -0.002 0.000 0.195 224 E C 1.864 178.477 176.600 0.021 0.000 0.995 224 E CA 0.790 57.175 56.400 -0.026 0.000 0.836 224 E CB 0.052 29.709 29.700 -0.071 0.000 0.763 224 E HN 0.739 nan 8.360 nan 0.000 0.491 225 E N 1.257 121.478 120.200 0.035 0.000 2.028 225 E HA -0.201 4.147 4.350 -0.002 0.000 0.191 225 E C 2.066 178.712 176.600 0.077 0.000 0.988 225 E CA 1.057 57.483 56.400 0.044 0.000 0.799 225 E CB -0.060 29.660 29.700 0.033 0.000 0.755 225 E HN 0.302 nan 8.360 nan 0.000 0.447 226 Q N -0.911 118.950 119.800 0.103 0.000 2.297 226 Q HA -0.093 4.245 4.340 -0.002 0.000 0.204 226 Q C 0.381 176.512 176.000 0.219 0.000 0.962 226 Q CA 0.567 56.446 55.803 0.126 0.000 0.879 226 Q CB 0.219 29.025 28.738 0.114 0.000 0.947 226 Q HN 0.232 nan 8.270 nan 0.000 0.462 227 W N 0.890 122.191 121.300 0.001 0.000 2.162 227 W HA 0.357 5.016 4.660 -0.002 0.000 0.292 227 W C -2.837 173.663 176.519 -0.032 0.000 0.998 227 W CA -2.983 54.364 57.345 0.002 0.000 1.570 227 W CB 0.960 30.437 29.460 0.029 0.000 1.644 227 W HN -0.062 nan 8.180 nan 0.000 0.360 228 P HA -0.183 nan 4.420 nan 0.000 0.214 228 P C 1.640 178.882 177.300 -0.096 0.000 1.163 228 P CA 2.552 65.666 63.100 0.023 0.000 0.883 228 P CB -0.000 31.729 31.700 0.049 0.000 0.788 229 S N -1.149 114.530 115.700 -0.036 0.000 2.701 229 S HA 0.031 4.499 4.470 -0.002 0.000 0.220 229 S C 1.652 176.053 174.600 -0.333 0.000 0.954 229 S CA -0.100 58.030 58.200 -0.117 0.000 0.936 229 S CB -1.326 61.883 63.200 0.016 0.000 0.777 229 S HN 0.144 nan 8.310 nan 0.000 0.518 230 M N 2.282 121.454 119.600 -0.713 0.000 2.200 230 M HA -0.099 4.380 4.480 -0.002 0.000 0.265 230 M C 1.883 177.535 176.300 -1.081 0.000 1.066 230 M CA 2.070 56.686 55.300 -1.139 0.000 1.127 230 M CB -1.221 30.317 32.600 -1.769 0.000 1.379 230 M HN 0.415 nan 8.290 nan 0.000 0.420 231 T N -1.767 112.148 114.554 -1.066 0.000 3.051 231 T HA -0.013 4.335 4.350 -0.002 0.000 0.269 231 T C 1.619 175.993 174.700 -0.544 0.000 1.127 231 T CA 1.057 62.469 62.100 -1.147 0.000 1.107 231 T CB -0.342 68.076 68.868 -0.750 0.000 0.898 231 T HN 0.530 nan 8.240 nan 0.000 0.517 232 K N 0.149 120.314 120.400 -0.392 0.000 2.365 232 K HA 0.271 4.589 4.320 -0.002 0.000 0.197 232 K C 0.429 176.944 176.600 -0.142 0.000 1.042 232 K CA -0.034 56.129 56.287 -0.206 0.000 0.987 232 K CB -0.097 32.313 32.500 -0.150 0.000 0.779 232 K HN 0.404 nan 8.250 nan 0.000 0.484 233 L N 1.806 122.924 121.223 -0.175 0.000 2.426 233 L HA 0.045 4.384 4.340 -0.002 0.000 0.271 233 L C -1.536 175.330 176.870 -0.007 0.000 1.169 233 L CA -1.453 53.355 54.840 -0.053 0.000 0.836 233 L CB 0.463 42.518 42.059 -0.006 0.000 1.112 233 L HN -0.088 nan 8.230 nan 0.000 0.465 234 P HA -0.126 nan 4.420 nan 0.000 0.218 234 P C 0.079 177.412 177.300 0.055 0.000 1.148 234 P CA 1.294 64.416 63.100 0.037 0.000 0.822 234 P CB 0.221 31.949 31.700 0.048 0.000 0.784 235 D N -2.480 117.980 120.400 0.101 0.000 2.788 235 D HA 0.057 4.696 4.640 -0.002 0.000 0.289 235 D C -0.223 176.151 176.300 0.122 0.000 1.340 235 D CA -0.515 53.554 54.000 0.116 0.000 0.831 235 D CB -0.257 40.630 40.800 0.144 0.000 1.103 235 D HN 0.206 nan 8.370 nan 0.000 0.476 236 Y N 2.183 122.350 120.300 -0.222 0.000 2.610 236 Y HA 0.040 4.588 4.550 -0.002 0.000 0.332 236 Y C -0.139 175.567 175.900 -0.323 0.000 1.201 236 Y CA 0.410 58.120 58.100 -0.650 0.000 1.465 236 Y CB 0.457 38.505 38.460 -0.687 0.000 1.283 236 Y HN -0.255 nan 8.280 nan 0.000 0.563 237 K N 7.529 127.305 120.400 -1.041 0.000 2.422 237 K HA 0.355 4.673 4.320 -0.002 0.000 0.251 237 K C -2.865 173.063 176.600 -1.121 0.000 0.933 237 K CA -2.102 53.670 56.287 -0.858 0.000 0.798 237 K CB 1.870 34.118 32.500 -0.420 0.000 1.238 237 K HN 0.374 nan 8.250 nan 0.000 0.428 238 P HA 0.096 nan 4.420 nan 0.000 0.277 238 P C -1.165 175.992 177.300 -0.239 0.000 1.354 238 P CA -0.136 62.731 63.100 -0.388 0.000 0.891 238 P CB 0.025 31.619 31.700 -0.177 0.000 1.058 239 Y N 4.407 124.682 120.300 -0.043 0.000 2.299 239 Y HA 0.259 4.808 4.550 -0.002 0.000 0.335 239 Y C -1.183 174.637 175.900 -0.133 0.000 1.287 239 Y CA -1.807 56.301 58.100 0.013 0.000 1.424 239 Y CB -0.633 37.990 38.460 0.272 0.000 1.326 239 Y HN 0.336 nan 8.280 nan 0.000 0.567 240 P HA 0.047 nan 4.420 nan 0.000 0.268 240 P C -0.641 176.354 177.300 -0.509 0.000 1.205 240 P CA -0.006 62.905 63.100 -0.314 0.000 0.771 240 P CB 0.427 31.909 31.700 -0.364 0.000 0.858 241 M N 3.330 122.759 119.600 -0.285 0.000 2.821 241 M HA 0.131 4.610 4.480 -0.002 0.000 0.305 241 M C -0.333 175.888 176.300 -0.132 0.000 1.466 241 M CA 0.029 55.224 55.300 -0.175 0.000 1.526 241 M CB -1.533 31.020 32.600 -0.078 0.000 1.321 241 M HN 0.333 nan 8.290 nan 0.000 0.492 242 Y N 2.819 123.154 120.300 0.059 0.000 2.326 242 Y HA 0.224 4.773 4.550 -0.002 0.000 0.333 242 Y C -1.497 174.429 175.900 0.043 0.000 1.240 242 Y CA -1.996 56.142 58.100 0.063 0.000 1.365 242 Y CB -0.290 38.226 38.460 0.094 0.000 1.289 242 Y HN 0.485 nan 8.280 nan 0.000 0.548 243 P HA 0.014 nan 4.420 nan 0.000 0.263 243 P C -0.910 176.462 177.300 0.120 0.000 1.195 243 P CA 0.038 63.214 63.100 0.126 0.000 0.762 243 P CB 0.419 32.180 31.700 0.101 0.000 0.799 244 A N 3.409 126.284 122.820 0.091 0.000 2.655 244 A HA 0.266 4.584 4.320 -0.002 0.000 0.297 244 A C 0.593 178.215 177.584 0.064 0.000 1.461 244 A CA -0.112 51.974 52.037 0.082 0.000 1.146 244 A CB -0.929 18.113 19.000 0.069 0.000 1.108 244 A HN 0.541 nan 8.150 nan 0.000 0.550 245 T N 0.536 115.127 114.554 0.062 0.000 2.855 245 T HA 0.254 4.602 4.350 -0.002 0.000 0.290 245 T C 1.070 175.789 174.700 0.031 0.000 0.941 245 T CA 0.246 62.369 62.100 0.038 0.000 1.030 245 T CB 0.758 69.642 68.868 0.026 0.000 0.935 245 T HN 0.653 nan 8.240 nan 0.000 0.564 246 T N 1.313 115.882 114.554 0.025 0.000 3.014 246 T HA -0.019 4.330 4.350 -0.002 0.000 0.263 246 T C 1.270 175.970 174.700 -0.000 0.000 1.078 246 T CA 0.139 62.251 62.100 0.020 0.000 1.135 246 T CB -0.491 68.391 68.868 0.024 0.000 0.895 246 T HN 0.526 nan 8.240 nan 0.000 0.480 247 S N 2.551 118.248 115.700 -0.005 0.000 3.772 247 S HA 0.124 4.593 4.470 -0.002 0.000 0.191 247 S C 0.771 175.348 174.600 -0.038 0.000 1.060 247 S CA -0.214 57.974 58.200 -0.021 0.000 1.051 247 S CB -0.663 62.527 63.200 -0.016 0.000 1.578 247 S HN 0.328 nan 8.310 nan 0.000 0.481 248 L N 1.772 122.964 121.223 -0.051 0.000 2.749 248 L HA -0.021 4.317 4.340 -0.002 0.000 0.245 248 L C 1.838 178.642 176.870 -0.111 0.000 1.156 248 L CA 0.614 55.405 54.840 -0.082 0.000 0.890 248 L CB -0.650 41.350 42.059 -0.099 0.000 1.036 248 L HN 0.444 nan 8.230 nan 0.000 0.441 249 V N -2.032 117.830 119.914 -0.088 0.000 2.515 249 V HA -0.219 3.900 4.120 -0.002 0.000 0.250 249 V C 2.127 178.163 176.094 -0.096 0.000 1.058 249 V CA 1.429 63.674 62.300 -0.092 0.000 1.064 249 V CB -0.757 31.027 31.823 -0.065 0.000 0.675 249 V HN 0.533 nan 8.190 nan 0.000 0.461 250 N N 0.143 118.791 118.700 -0.086 0.000 2.381 250 N HA -0.052 4.687 4.740 -0.002 0.000 0.182 250 N C 1.581 177.024 175.510 -0.112 0.000 1.025 250 N CA 1.081 54.079 53.050 -0.086 0.000 0.888 250 N CB 0.297 38.741 38.487 -0.071 0.000 0.965 250 N HN 0.434 nan 8.380 nan 0.000 0.438 251 V N -0.233 119.598 119.914 -0.139 0.000 3.565 251 V HA 0.131 4.249 4.120 -0.002 0.000 0.260 251 V C 0.571 176.542 176.094 -0.205 0.000 1.231 251 V CA 0.349 62.541 62.300 -0.179 0.000 1.100 251 V CB 0.799 32.494 31.823 -0.213 0.000 0.807 251 V HN -0.053 nan 8.190 nan 0.000 0.454 252 V N 2.064 121.859 119.914 -0.198 0.000 2.502 252 V HA 0.396 4.514 4.120 -0.002 0.000 0.261 252 V C -1.962 174.029 176.094 -0.172 0.000 0.996 252 V CA -0.965 61.201 62.300 -0.223 0.000 1.095 252 V CB 1.382 33.013 31.823 -0.320 0.000 1.325 252 V HN 0.352 nan 8.190 nan 0.000 0.574 253 P HA 0.032 nan 4.420 nan 0.000 0.229 253 P C 1.197 178.449 177.300 -0.081 0.000 1.160 253 P CA 0.660 63.702 63.100 -0.097 0.000 0.777 253 P CB 0.202 31.852 31.700 -0.083 0.000 0.814 254 K N -0.833 119.516 120.400 -0.086 0.000 2.444 254 K HA 0.156 4.475 4.320 -0.002 0.000 0.193 254 K C 0.328 176.899 176.600 -0.049 0.000 1.024 254 K CA -0.299 55.953 56.287 -0.057 0.000 1.077 254 K CB -0.300 32.172 32.500 -0.047 0.000 0.833 254 K HN 0.181 nan 8.250 nan 0.000 0.517 255 L N 2.583 123.753 121.223 -0.088 0.000 2.312 255 L HA 0.153 4.491 4.340 -0.002 0.000 0.281 255 L C 0.049 176.889 176.870 -0.049 0.000 1.070 255 L CA -0.591 54.197 54.840 -0.087 0.000 0.805 255 L CB 0.925 42.845 42.059 -0.232 0.000 1.174 255 L HN 0.152 nan 8.230 nan 0.000 0.434 256 N N 3.171 121.878 118.700 0.013 0.000 2.354 256 N HA 0.154 4.893 4.740 -0.002 0.000 0.246 256 N C 0.797 176.312 175.510 0.008 0.000 1.285 256 N CA 0.167 53.232 53.050 0.025 0.000 0.925 256 N CB 0.054 38.585 38.487 0.074 0.000 1.174 256 N HN 0.633 nan 8.380 nan 0.000 0.478 257 A N -0.334 122.496 122.820 0.017 0.000 1.948 257 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 257 A C 2.132 179.743 177.584 0.044 0.000 1.177 257 A CA 2.367 54.414 52.037 0.016 0.000 0.636 257 A CB -1.381 17.632 19.000 0.020 0.000 0.815 257 A HN 0.850 nan 8.150 nan 0.000 0.449 258 T N -1.258 113.352 114.554 0.094 0.000 2.904 258 T HA 0.049 4.397 4.350 -0.002 0.000 0.267 258 T C 1.803 176.585 174.700 0.137 0.000 1.059 258 T CA 1.871 64.077 62.100 0.177 0.000 1.137 258 T CB -0.489 68.509 68.868 0.216 0.000 0.879 258 T HN 0.474 nan 8.240 nan 0.000 0.467 259 G N 0.932 109.743 108.800 0.018 0.000 2.394 259 G HA2 -0.105 3.853 3.960 -0.002 0.000 0.215 259 G HA3 -0.105 3.853 3.960 -0.002 0.000 0.215 259 G C 1.864 176.594 174.900 -0.282 0.000 1.165 259 G CA 0.180 45.074 45.100 -0.342 0.000 0.784 259 G HN 0.451 nan 8.290 nan 0.000 0.535 260 R N 0.246 120.636 120.500 -0.184 0.000 2.081 260 R HA -0.055 4.283 4.340 -0.002 0.000 0.235 260 R C 2.259 178.494 176.300 -0.108 0.000 1.131 260 R CA 1.442 57.435 56.100 -0.178 0.000 0.960 260 R CB -0.499 29.727 30.300 -0.124 0.000 0.856 260 R HN 0.430 nan 8.270 nan 0.000 0.436 261 D N 0.844 121.226 120.400 -0.030 0.000 2.116 261 D HA -0.201 4.437 4.640 -0.002 0.000 0.193 261 D C 1.859 178.151 176.300 -0.013 0.000 0.998 261 D CA 0.994 55.018 54.000 0.040 0.000 0.836 261 D CB 0.019 40.911 40.800 0.152 0.000 0.951 261 D HN 0.065 nan 8.370 nan 0.000 0.449 262 L N -0.050 121.042 121.223 -0.218 0.000 2.046 262 L HA -0.019 4.319 4.340 -0.002 0.000 0.208 262 L C 2.083 178.866 176.870 -0.145 0.000 1.077 262 L CA 1.372 55.930 54.840 -0.470 0.000 0.747 262 L CB -0.919 40.572 42.059 -0.948 0.000 0.896 262 L HN 0.255 nan 8.230 nan 0.000 0.432 263 L N -0.374 120.810 121.223 -0.065 0.000 2.042 263 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 263 L C 2.533 179.354 176.870 -0.081 0.000 1.076 263 L CA 1.987 56.795 54.840 -0.054 0.000 0.749 263 L CB -0.926 40.964 42.059 -0.281 0.000 0.893 263 L HN 0.455 nan 8.230 nan 0.000 0.432 264 Q N -0.150 119.608 119.800 -0.069 0.000 2.124 264 Q HA -0.182 4.156 4.340 -0.002 0.000 0.202 264 Q C 1.996 177.996 176.000 -0.001 0.000 0.977 264 Q CA 1.747 57.532 55.803 -0.030 0.000 0.850 264 Q CB -0.450 28.282 28.738 -0.009 0.000 0.901 264 Q HN 0.611 nan 8.270 nan 0.000 0.429 265 N N -0.619 118.084 118.700 0.004 0.000 2.396 265 N HA -0.053 4.686 4.740 -0.002 0.000 0.180 265 N C 1.484 177.010 175.510 0.026 0.000 1.028 265 N CA 0.687 53.755 53.050 0.030 0.000 0.893 265 N CB 0.133 38.654 38.487 0.057 0.000 0.967 265 N HN 0.307 nan 8.380 nan 0.000 0.440 266 L N 0.301 121.521 121.223 -0.005 0.000 2.162 266 L HA 0.063 4.402 4.340 -0.002 0.000 0.205 266 L C 1.184 178.034 176.870 -0.033 0.000 1.086 266 L CA 0.572 55.407 54.840 -0.009 0.000 0.778 266 L CB -0.026 42.013 42.059 -0.033 0.000 0.928 266 L HN 0.006 nan 8.230 nan 0.000 0.446 267 L N 1.136 122.292 121.223 -0.111 0.000 2.934 267 L HA 0.146 4.484 4.340 -0.002 0.000 0.233 267 L C -0.116 176.854 176.870 0.166 0.000 1.358 267 L CA -0.127 54.567 54.840 -0.244 0.000 1.233 267 L CB -0.366 41.475 42.059 -0.363 0.000 1.594 267 L HN 0.043 nan 8.230 nan 0.000 0.439 268 K N -0.472 120.089 120.400 0.267 0.000 2.183 268 K HA 0.207 4.526 4.320 -0.002 0.000 0.274 268 K C 0.750 177.490 176.600 0.233 0.000 1.009 268 K CA -0.309 56.103 56.287 0.208 0.000 0.888 268 K CB 2.189 34.733 32.500 0.073 0.000 1.078 268 K HN 0.192 nan 8.250 nan 0.000 0.459 269 C N 1.539 120.901 119.300 0.102 0.000 2.432 269 C HA -0.109 4.350 4.460 -0.002 0.000 0.277 269 C C 1.440 175.977 174.990 -0.755 0.000 1.249 269 C CA 0.392 59.325 59.018 -0.141 0.000 1.725 269 C CB -0.722 27.086 27.740 0.113 0.000 2.028 269 C HN 0.817 nan 8.230 nan 0.000 0.477 270 N N 1.673 119.873 118.700 -0.834 0.000 2.431 270 N HA 0.034 4.772 4.740 -0.002 0.000 0.265 270 N C -1.423 173.703 175.510 -0.641 0.000 1.184 270 N CA -0.981 51.275 53.050 -1.325 0.000 0.943 270 N CB 1.144 39.133 38.487 -0.830 0.000 1.080 270 N HN 0.232 nan 8.380 nan 0.000 0.477 271 P HA -0.170 nan 4.420 nan 0.000 0.216 271 P C 1.261 178.491 177.300 -0.116 0.000 1.150 271 P CA 1.024 64.000 63.100 -0.206 0.000 0.837 271 P CB 0.144 31.786 31.700 -0.096 0.000 0.786 272 V N 1.184 121.026 119.914 -0.120 0.000 2.594 272 V HA -0.230 3.889 4.120 -0.002 0.000 0.253 272 V C 2.547 178.614 176.094 -0.045 0.000 1.069 272 V CA 1.899 64.165 62.300 -0.056 0.000 1.082 272 V CB -1.827 29.978 31.823 -0.030 0.000 0.680 272 V HN 0.256 nan 8.190 nan 0.000 0.469 273 Q N 0.290 120.045 119.800 -0.075 0.000 2.488 273 Q HA 0.005 4.343 4.340 -0.002 0.000 0.211 273 Q C 0.970 176.972 176.000 0.003 0.000 0.967 273 Q CA 0.307 56.091 55.803 -0.031 0.000 0.926 273 Q CB -0.196 28.521 28.738 -0.036 0.000 0.992 273 Q HN 0.556 nan 8.270 nan 0.000 0.506 274 R N 1.874 122.377 120.500 0.006 0.000 2.347 274 R HA 0.169 4.508 4.340 -0.002 0.000 0.304 274 R C -0.100 176.228 176.300 0.047 0.000 1.072 274 R CA -0.459 55.667 56.100 0.044 0.000 0.980 274 R CB 0.289 30.629 30.300 0.067 0.000 0.986 274 R HN 0.181 nan 8.270 nan 0.000 0.448 275 I N 0.261 120.866 120.570 0.059 0.000 2.892 275 I HA 0.048 4.217 4.170 -0.002 0.000 0.287 275 I C 0.749 176.908 176.117 0.069 0.000 1.205 275 I CA -0.040 61.301 61.300 0.069 0.000 1.409 275 I CB 0.622 38.673 38.000 0.086 0.000 1.367 275 I HN 0.497 nan 8.210 nan 0.000 0.597 276 S N 3.765 119.509 115.700 0.073 0.000 2.681 276 S HA 0.684 5.152 4.470 -0.002 0.000 0.270 276 S C 1.159 175.816 174.600 0.095 0.000 1.209 276 S CA -0.303 57.947 58.200 0.082 0.000 0.988 276 S CB 1.220 64.465 63.200 0.074 0.000 1.006 276 S HN 1.008 nan 8.310 nan 0.000 0.558 277 A N 0.251 123.143 122.820 0.119 0.000 1.930 277 A HA 0.003 4.321 4.320 -0.002 0.000 0.217 277 A C 2.106 179.712 177.584 0.037 0.000 1.175 277 A CA 1.329 53.409 52.037 0.071 0.000 0.627 277 A CB -1.059 17.981 19.000 0.066 0.000 0.815 277 A HN 0.937 nan 8.150 nan 0.000 0.443 278 E N -0.175 120.059 120.200 0.057 0.000 2.031 278 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 278 E C 2.017 178.658 176.600 0.069 0.000 0.994 278 E CA 1.496 57.924 56.400 0.046 0.000 0.800 278 E CB -0.166 29.567 29.700 0.055 0.000 0.752 278 E HN 0.738 nan 8.360 nan 0.000 0.447 279 E N 0.372 120.625 120.200 0.087 0.000 2.110 279 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 279 E C 2.022 178.722 176.600 0.167 0.000 0.988 279 E CA 0.802 57.270 56.400 0.113 0.000 0.804 279 E CB -0.099 29.664 29.700 0.105 0.000 0.745 279 E HN 0.206 nan 8.360 nan 0.000 0.458 280 A N 1.159 124.073 122.820 0.156 0.000 1.972 280 A HA -0.132 4.186 4.320 -0.002 0.000 0.219 280 A C 2.147 179.927 177.584 0.327 0.000 1.169 280 A CA 0.934 53.102 52.037 0.219 0.000 0.635 280 A CB -0.515 18.566 19.000 0.134 0.000 0.810 280 A HN 0.137 nan 8.150 nan 0.000 0.446 281 L N -0.681 120.635 121.223 0.154 0.000 2.275 281 L HA -0.141 4.197 4.340 -0.002 0.000 0.215 281 L C 2.016 179.024 176.870 0.229 0.000 1.119 281 L CA 0.746 55.624 54.840 0.063 0.000 0.790 281 L CB -0.193 41.784 42.059 -0.137 0.000 0.919 281 L HN 0.370 nan 8.230 nan 0.000 0.443 282 Q N -1.451 118.487 119.800 0.230 0.000 2.360 282 Q HA 0.061 4.400 4.340 -0.002 0.000 0.202 282 Q C 0.361 176.511 176.000 0.250 0.000 0.915 282 Q CA 0.115 56.044 55.803 0.210 0.000 0.943 282 Q CB -0.120 28.697 28.738 0.131 0.000 1.064 282 Q HN 0.422 nan 8.270 nan 0.000 0.511 283 H N 2.652 121.884 119.070 0.269 0.000 2.848 283 H HA 0.015 4.569 4.556 -0.002 0.000 0.341 283 H C -1.465 173.995 175.328 0.220 0.000 1.060 283 H CA -1.279 54.904 56.048 0.224 0.000 1.444 283 H CB 1.415 31.312 29.762 0.224 0.000 1.446 283 H HN -0.133 nan 8.280 nan 0.000 0.583 284 P HA -0.230 nan 4.420 nan 0.000 0.218 284 P C 1.300 178.718 177.300 0.197 0.000 1.146 284 P CA 1.125 64.254 63.100 0.049 0.000 0.820 284 P CB -0.255 31.405 31.700 -0.067 0.000 0.778 285 Y N 0.148 120.586 120.300 0.230 0.000 2.132 285 Y HA -0.197 4.352 4.550 -0.002 0.000 0.280 285 Y C 0.772 176.587 175.900 -0.141 0.000 1.193 285 Y CA 1.012 59.089 58.100 -0.039 0.000 1.157 285 Y CB -1.056 37.213 38.460 -0.319 0.000 0.966 285 Y HN -0.219 nan 8.280 nan 0.000 0.511 286 F N -0.665 119.343 119.950 0.097 0.000 2.377 286 F HA 0.471 4.997 4.527 -0.002 0.000 0.328 286 F C 0.708 176.487 175.800 -0.036 0.000 1.094 286 F CA -0.328 57.644 58.000 -0.048 0.000 1.093 286 F CB 1.540 40.611 39.000 0.118 0.000 1.214 286 F HN -0.320 nan 8.300 nan 0.000 0.518 287 S N 0.662 116.421 115.700 0.098 0.000 3.202 287 S HA 0.449 4.918 4.470 -0.002 0.000 0.132 287 S C -0.770 173.811 174.600 -0.032 0.000 0.854 287 S CA -0.000 58.215 58.200 0.027 0.000 0.832 287 S CB -0.514 62.693 63.200 0.012 0.000 1.430 287 S HN 0.993 nan 8.310 nan 0.000 0.643 288 D N 0.000 120.359 120.400 -0.068 0.000 6.856 288 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 288 D CA 0.000 nan 54.000 nan 0.000 0.868 288 D CB 0.000 nan 40.800 nan 0.000 0.688 288 D HN 0.000 nan 8.370 nan 0.000 0.683