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 1ty2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSDSENIKDV KLQLNYAYEI IPVDYTNCNI DYLTTHDFYI DISSYKKKNF DATA SEQUENCE SVDSEVESYI TTKFTKNQKV NIFGLPYIFT RYDVYYIYGG VTPSVNSNSE DATA SEQUENCE NSKIVGNLLI DGVQQKTLIN PIKIDKPIFT IQEFDFKIRQ YLMQTYKIYD DATA SEQUENCE PNSPYIKGQL EIAINGNKHE SFNLYDATSS STRSDIFKKY KDNKTINMKD DATA SEQUENCE FSHFDIYLWT K 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 S N -0.482 115.223 115.700 0.009 0.000 2.739 2 S HA 0.377 4.847 4.470 -0.000 0.000 0.306 2 S C -0.452 174.154 174.600 0.010 0.000 1.115 2 S CA -0.385 57.821 58.200 0.011 0.000 0.985 2 S CB 1.777 64.985 63.200 0.014 0.000 1.133 2 S HN 0.322 nan 8.310 nan 0.000 0.541 3 D N -0.559 119.847 120.400 0.011 0.000 2.399 3 D HA 0.125 4.765 4.640 -0.000 0.000 0.269 3 D C 0.839 177.146 176.300 0.012 0.000 1.105 3 D CA 0.555 54.561 54.000 0.010 0.000 0.844 3 D CB 0.470 41.274 40.800 0.007 0.000 1.372 3 D HN 0.504 nan 8.370 nan 0.000 0.517 4 S N -0.265 115.444 115.700 0.015 0.000 2.593 4 S HA 0.147 4.617 4.470 -0.000 0.000 0.236 4 S C 1.290 175.906 174.600 0.026 0.000 0.991 4 S CA -0.395 57.816 58.200 0.018 0.000 0.963 4 S CB 0.808 64.018 63.200 0.016 0.000 0.865 4 S HN 0.121 nan 8.310 nan 0.000 0.488 5 E N 2.028 122.243 120.200 0.025 0.000 2.265 5 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 5 E C 1.743 178.364 176.600 0.035 0.000 0.996 5 E CA 1.104 57.521 56.400 0.029 0.000 0.832 5 E CB -0.167 29.547 29.700 0.023 0.000 0.756 5 E HN 0.642 nan 8.360 nan 0.000 0.491 6 N N 0.395 119.116 118.700 0.034 0.000 2.135 6 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 6 N C 1.775 177.319 175.510 0.056 0.000 1.027 6 N CA 0.917 53.991 53.050 0.040 0.000 0.849 6 N CB -0.167 38.339 38.487 0.033 0.000 1.002 6 N HN 0.147 nan 8.380 nan 0.000 0.425 7 I N 1.029 121.633 120.570 0.056 0.000 2.567 7 I HA -0.164 4.006 4.170 -0.000 0.000 0.257 7 I C 1.645 177.828 176.117 0.110 0.000 1.184 7 I CA 1.303 62.651 61.300 0.079 0.000 1.451 7 I CB -0.174 37.854 38.000 0.047 0.000 1.089 7 I HN 0.141 nan 8.210 nan 0.000 0.441 8 K N 0.009 120.461 120.400 0.087 0.000 2.062 8 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 8 K C 1.670 178.328 176.600 0.096 0.000 1.051 8 K CA 1.490 57.835 56.287 0.096 0.000 0.941 8 K CB -0.215 32.327 32.500 0.070 0.000 0.719 8 K HN 0.349 nan 8.250 nan 0.000 0.440 9 D N 0.613 121.057 120.400 0.075 0.000 2.149 9 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 9 D C 2.004 178.347 176.300 0.073 0.000 0.972 9 D CA 0.832 54.870 54.000 0.063 0.000 0.835 9 D CB -0.081 40.746 40.800 0.045 0.000 0.966 9 D HN -0.067 nan 8.370 nan 0.000 0.476 10 V N 1.316 121.284 119.914 0.089 0.000 2.358 10 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 10 V C 2.322 178.476 176.094 0.100 0.000 1.047 10 V CA 1.549 63.908 62.300 0.099 0.000 1.035 10 V CB -0.339 31.564 31.823 0.135 0.000 0.658 10 V HN 0.136 nan 8.190 nan 0.000 0.452 11 K N -0.248 120.250 120.400 0.163 0.000 2.147 11 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 11 K C 2.081 178.737 176.600 0.092 0.000 1.049 11 K CA 1.194 57.589 56.287 0.181 0.000 0.936 11 K CB -0.262 32.440 32.500 0.336 0.000 0.722 11 K HN 0.353 nan 8.250 nan 0.000 0.446 12 L N 0.897 122.184 121.223 0.106 0.000 2.056 12 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 12 L C 2.536 179.471 176.870 0.109 0.000 1.078 12 L CA 1.014 55.918 54.840 0.108 0.000 0.749 12 L CB -0.324 41.788 42.059 0.087 0.000 0.901 12 L HN 0.217 nan 8.230 nan 0.000 0.433 13 Q N -0.132 119.715 119.800 0.079 0.000 2.124 13 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 13 Q C 2.336 178.381 176.000 0.075 0.000 0.977 13 Q CA 1.427 57.298 55.803 0.113 0.000 0.850 13 Q CB -0.277 28.500 28.738 0.065 0.000 0.901 13 Q HN 0.520 nan 8.270 nan 0.000 0.429 14 L N 0.947 122.117 121.223 -0.087 0.000 2.109 14 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 14 L C 2.366 179.156 176.870 -0.134 0.000 1.086 14 L CA 0.783 55.468 54.840 -0.259 0.000 0.760 14 L CB -0.452 41.071 42.059 -0.893 0.000 0.910 14 L HN 0.263 nan 8.230 nan 0.000 0.437 15 N N 0.032 118.708 118.700 -0.041 0.000 2.084 15 N HA -0.278 4.462 4.740 -0.000 0.000 0.190 15 N C 2.084 177.727 175.510 0.222 0.000 1.030 15 N CA 1.752 54.930 53.050 0.214 0.000 0.849 15 N CB -0.071 38.564 38.487 0.247 0.000 1.012 15 N HN 0.376 nan 8.380 nan 0.000 0.423 16 Y N 1.380 121.738 120.300 0.097 0.000 2.145 16 Y HA -0.016 4.534 4.550 0.000 0.000 0.286 16 Y C 2.377 178.332 175.900 0.091 0.000 1.145 16 Y CA 1.796 59.948 58.100 0.087 0.000 1.148 16 Y CB -0.865 37.620 38.460 0.042 0.000 0.981 16 Y HN 0.120 nan 8.280 nan 0.000 0.507 17 A N -0.043 122.494 122.820 -0.472 0.000 1.892 17 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 17 A C 1.871 179.297 177.584 -0.263 0.000 1.188 17 A CA 2.013 53.668 52.037 -0.637 0.000 0.631 17 A CB -1.564 17.174 19.000 -0.438 0.000 0.822 17 A HN 0.668 nan 8.150 nan 0.000 0.447 18 Y N 0.245 120.618 120.300 0.122 0.000 2.490 18 Y HA 0.135 4.685 4.550 0.000 0.000 0.281 18 Y C 0.537 176.593 175.900 0.260 0.000 1.174 18 Y CA 0.205 58.485 58.100 0.301 0.000 1.295 18 Y CB 0.246 38.899 38.460 0.322 0.000 1.062 18 Y HN 0.328 nan 8.280 nan 0.000 0.522 19 E N 1.797 122.143 120.200 0.243 0.000 1.932 19 E HA 0.269 4.619 4.350 -0.000 0.000 0.259 19 E C -0.638 176.065 176.600 0.172 0.000 1.099 19 E CA -0.114 56.412 56.400 0.209 0.000 0.970 19 E CB 0.199 30.000 29.700 0.169 0.000 1.143 19 E HN 0.334 nan 8.360 nan 0.000 0.441 20 I N 1.294 122.009 120.570 0.241 0.000 3.006 20 I HA 0.288 4.458 4.170 -0.000 0.000 0.306 20 I C -1.395 174.782 176.117 0.099 0.000 1.250 20 I CA -1.085 60.301 61.300 0.143 0.000 0.996 20 I CB 1.906 39.959 38.000 0.088 0.000 1.261 20 I HN 0.112 nan 8.210 nan 0.000 0.442 21 I N 6.830 127.400 120.570 -0.000 0.000 2.342 21 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 21 I C -2.022 173.909 176.117 -0.309 0.000 1.010 21 I CA -1.977 59.261 61.300 -0.104 0.000 1.308 21 I CB 0.489 38.437 38.000 -0.086 0.000 1.400 21 I HN 0.387 nan 8.210 nan 0.000 0.488 22 P HA 0.192 nan 4.420 nan 0.000 0.276 22 P C -0.575 176.251 177.300 -0.790 0.000 1.261 22 P CA -0.370 62.228 63.100 -0.835 0.000 0.800 22 P CB 1.380 32.276 31.700 -1.341 0.000 1.066 23 V N 2.101 121.526 119.914 -0.815 0.000 2.368 23 V HA 0.185 4.305 4.120 -0.000 0.000 0.266 23 V C 0.137 175.753 176.094 -0.797 0.000 1.045 23 V CA 0.343 62.210 62.300 -0.722 0.000 0.899 23 V CB 0.213 31.716 31.823 -0.533 0.000 1.006 23 V HN 0.573 nan 8.190 nan 0.000 0.470 24 D N 4.754 124.597 120.400 -0.928 0.000 2.469 24 D HA 0.439 5.079 4.640 -0.000 0.000 0.251 24 D C -1.463 174.254 176.300 -0.972 0.000 1.173 24 D CA -0.243 53.267 54.000 -0.815 0.000 0.882 24 D CB 0.837 41.198 40.800 -0.733 0.000 1.129 24 D HN 0.366 nan 8.370 nan 0.000 0.549 25 Y N 0.764 120.877 120.300 -0.313 0.000 2.470 25 Y HA 0.429 4.979 4.550 -0.000 0.000 0.341 25 Y C 0.412 176.224 175.900 -0.147 0.000 1.021 25 Y CA -0.871 56.996 58.100 -0.388 0.000 1.025 25 Y CB 2.312 40.468 38.460 -0.506 0.000 1.266 25 Y HN 0.194 nan 8.280 nan 0.000 0.448 26 T N -1.107 113.518 114.554 0.119 0.000 2.912 26 T HA 0.432 4.782 4.350 -0.000 0.000 0.288 26 T C -0.174 174.667 174.700 0.235 0.000 1.030 26 T CA -0.985 61.210 62.100 0.159 0.000 1.020 26 T CB 1.471 70.413 68.868 0.123 0.000 1.056 26 T HN 0.675 nan 8.240 nan 0.000 0.480 27 N N 0.037 118.829 118.700 0.153 0.000 2.671 27 N HA -0.151 4.589 4.740 -0.000 0.000 0.261 27 N C -0.889 174.710 175.510 0.148 0.000 1.053 27 N CA 0.364 53.492 53.050 0.131 0.000 0.732 27 N CB -1.730 36.824 38.487 0.111 0.000 0.887 27 N HN 0.862 nan 8.380 nan 0.000 0.546 28 C N 1.044 120.424 119.300 0.134 0.000 2.454 28 C HA 0.539 4.999 4.460 -0.000 0.000 0.336 28 C C 0.699 175.739 174.990 0.083 0.000 1.189 28 C CA -1.243 57.848 59.018 0.123 0.000 1.877 28 C CB 1.463 29.274 27.740 0.118 0.000 2.348 28 C HN 0.632 nan 8.230 nan 0.000 0.508 29 N N 1.411 120.157 118.700 0.078 0.000 2.455 29 N HA 0.330 5.070 4.740 -0.000 0.000 0.280 29 N C -0.894 174.671 175.510 0.091 0.000 1.055 29 N CA -0.236 52.861 53.050 0.079 0.000 0.961 29 N CB 0.621 39.150 38.487 0.069 0.000 1.121 29 N HN 0.633 nan 8.380 nan 0.000 0.476 30 I N 3.641 124.275 120.570 0.106 0.000 2.389 30 I HA -0.033 4.137 4.170 -0.000 0.000 0.295 30 I C 0.740 176.949 176.117 0.153 0.000 1.117 30 I CA -0.294 61.089 61.300 0.138 0.000 1.317 30 I CB 0.432 38.534 38.000 0.169 0.000 1.431 30 I HN 0.473 nan 8.210 nan 0.000 0.521 31 D N 4.632 125.138 120.400 0.177 0.000 2.183 31 D HA -0.080 4.560 4.640 -0.000 0.000 0.203 31 D C -0.304 176.176 176.300 0.300 0.000 0.969 31 D CA 1.603 55.718 54.000 0.192 0.000 0.842 31 D CB 0.209 41.104 40.800 0.159 0.000 0.957 31 D HN 0.412 nan 8.370 nan 0.000 0.484 32 Y N -0.863 119.540 120.300 0.171 0.000 2.558 32 Y HA 0.416 4.966 4.550 -0.000 0.000 0.333 32 Y C -1.745 174.257 175.900 0.170 0.000 1.125 32 Y CA -0.973 57.233 58.100 0.178 0.000 1.039 32 Y CB 1.203 39.782 38.460 0.197 0.000 1.331 32 Y HN -0.312 nan 8.280 nan 0.000 0.456 33 L N 4.556 125.480 121.223 -0.499 0.000 2.385 33 L HA 0.723 5.063 4.340 -0.000 0.000 0.273 33 L C -0.181 176.411 176.870 -0.464 0.000 0.990 33 L CA -0.661 53.936 54.840 -0.405 0.000 0.821 33 L CB 2.370 44.235 42.059 -0.323 0.000 1.279 33 L HN 0.831 nan 8.230 nan 0.000 0.412 34 T N -3.452 110.924 114.554 -0.295 0.000 2.804 34 T HA 0.245 4.595 4.350 -0.000 0.000 0.272 34 T C 1.092 175.681 174.700 -0.185 0.000 0.986 34 T CA 0.193 62.206 62.100 -0.144 0.000 0.999 34 T CB 1.332 70.171 68.868 -0.048 0.000 1.307 34 T HN 0.644 nan 8.240 nan 0.000 0.586 35 T N -1.302 113.229 114.554 -0.038 0.000 3.035 35 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 35 T C 1.257 175.940 174.700 -0.027 0.000 1.109 35 T CA 1.426 63.517 62.100 -0.015 0.000 1.119 35 T CB -0.618 68.288 68.868 0.064 0.000 0.900 35 T HN 0.977 nan 8.240 nan 0.000 0.503 36 H N -1.991 116.993 119.070 -0.144 0.000 3.650 36 H HA 0.461 5.017 4.556 0.000 0.000 0.260 36 H C -1.243 173.993 175.328 -0.154 0.000 1.194 36 H CA -0.556 55.410 56.048 -0.137 0.000 1.135 36 H CB 0.347 30.069 29.762 -0.066 0.000 1.612 36 H HN 0.222 nan 8.280 nan 0.000 0.703 37 D N 0.501 120.441 120.400 -0.766 0.000 2.645 37 D HA 0.445 5.085 4.640 -0.000 0.000 0.228 37 D C -1.255 174.619 176.300 -0.710 0.000 1.148 37 D CA -0.397 53.204 54.000 -0.666 0.000 0.860 37 D CB 2.155 42.465 40.800 -0.816 0.000 1.548 37 D HN -0.033 nan 8.370 nan 0.000 0.460 38 F N 1.081 120.728 119.950 -0.505 0.000 2.469 38 F HA 0.445 4.972 4.527 -0.000 0.000 0.332 38 F C -0.481 175.028 175.800 -0.485 0.000 1.103 38 F CA -0.632 57.134 58.000 -0.390 0.000 0.979 38 F CB 1.203 40.035 39.000 -0.281 0.000 1.137 38 F HN 0.154 nan 8.300 nan 0.000 0.463 39 Y N 4.424 124.828 120.300 0.173 0.000 2.388 39 Y HA 0.479 5.029 4.550 -0.000 0.000 0.328 39 Y C -0.527 175.433 175.900 0.101 0.000 0.963 39 Y CA -1.115 57.051 58.100 0.109 0.000 1.240 39 Y CB 0.714 39.242 38.460 0.113 0.000 1.118 39 Y HN 0.196 nan 8.280 nan 0.000 0.484 40 I N 2.562 123.237 120.570 0.174 0.000 2.404 40 I HA 0.205 4.375 4.170 -0.000 0.000 0.293 40 I C -0.181 175.989 176.117 0.088 0.000 0.992 40 I CA -0.974 60.390 61.300 0.106 0.000 1.149 40 I CB 1.673 39.691 38.000 0.031 0.000 1.315 40 I HN 0.499 nan 8.210 nan 0.000 0.446 41 D N 6.043 126.491 120.400 0.080 0.000 2.308 41 D HA 0.397 5.037 4.640 -0.000 0.000 0.251 41 D C 0.607 176.935 176.300 0.046 0.000 1.127 41 D CA -0.111 53.925 54.000 0.062 0.000 0.876 41 D CB 0.840 41.674 40.800 0.056 0.000 1.176 41 D HN 0.541 nan 8.370 nan 0.000 0.446 42 I N 0.124 120.706 120.570 0.020 0.000 3.813 42 I HA 0.230 4.400 4.170 -0.000 0.000 0.323 42 I C 0.870 176.986 176.117 -0.002 0.000 1.536 42 I CA -0.510 60.774 61.300 -0.028 0.000 1.083 42 I CB 0.516 38.273 38.000 -0.404 0.000 1.265 42 I HN 0.047 nan 8.210 nan 0.000 0.507 43 S N 1.890 117.611 115.700 0.034 0.000 2.383 43 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 43 S C 2.214 176.815 174.600 0.002 0.000 1.030 43 S CA 2.199 60.422 58.200 0.039 0.000 1.002 43 S CB -0.274 62.947 63.200 0.035 0.000 0.829 43 S HN 0.831 nan 8.310 nan 0.000 0.467 44 S N 0.415 116.093 115.700 -0.036 0.000 2.419 44 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 44 S C 1.606 176.127 174.600 -0.131 0.000 1.016 44 S CA 0.939 59.074 58.200 -0.108 0.000 0.974 44 S CB -0.677 62.410 63.200 -0.188 0.000 0.786 44 S HN 0.547 nan 8.310 nan 0.000 0.492 45 Y N 1.911 122.159 120.300 -0.086 0.000 2.206 45 Y HA 0.203 4.753 4.550 0.000 0.000 0.292 45 Y C 2.548 178.395 175.900 -0.088 0.000 1.123 45 Y CA 0.968 59.026 58.100 -0.071 0.000 1.142 45 Y CB -0.069 38.317 38.460 -0.122 0.000 1.006 45 Y HN 0.116 nan 8.280 nan 0.000 0.518 46 K N 0.221 120.627 120.400 0.010 0.000 2.432 46 K HA -0.029 4.291 4.320 -0.000 0.000 0.196 46 K C 0.263 176.865 176.600 0.003 0.000 1.038 46 K CA 0.496 56.747 56.287 -0.061 0.000 0.986 46 K CB 0.017 32.402 32.500 -0.192 0.000 0.782 46 K HN 0.123 nan 8.250 nan 0.000 0.485 47 K N 0.804 121.210 120.400 0.009 0.000 3.071 47 K HA -0.203 4.117 4.320 -0.000 0.000 0.265 47 K C -0.255 176.359 176.600 0.023 0.000 1.060 47 K CA 1.078 57.370 56.287 0.008 0.000 0.767 47 K CB -1.989 30.515 32.500 0.006 0.000 1.241 47 K HN 0.665 nan 8.250 nan 0.000 0.486 48 K N -2.318 118.109 120.400 0.044 0.000 2.660 48 K HA 0.309 4.629 4.320 -0.000 0.000 0.285 48 K C -0.907 175.744 176.600 0.085 0.000 0.997 48 K CA -1.019 55.304 56.287 0.059 0.000 0.861 48 K CB 0.662 33.210 32.500 0.079 0.000 1.469 48 K HN -0.134 nan 8.250 nan 0.000 0.395 49 N N 0.930 119.658 118.700 0.047 0.000 2.414 49 N HA 0.140 4.880 4.740 -0.000 0.000 0.268 49 N C -1.747 173.795 175.510 0.053 0.000 1.286 49 N CA 0.460 53.525 53.050 0.025 0.000 0.896 49 N CB -0.091 38.380 38.487 -0.027 0.000 1.093 49 N HN 0.524 nan 8.380 nan 0.000 0.480 50 F N 1.963 121.856 119.950 -0.095 0.000 2.650 50 F HA 0.471 4.998 4.527 0.000 0.000 0.310 50 F C -0.642 175.073 175.800 -0.142 0.000 1.112 50 F CA -0.444 57.470 58.000 -0.143 0.000 0.986 50 F CB 1.287 40.181 39.000 -0.177 0.000 1.285 50 F HN 0.526 nan 8.300 nan 0.000 0.440 51 S N 2.573 118.341 115.700 0.114 0.000 2.685 51 S HA 0.919 5.389 4.470 -0.000 0.000 0.282 51 S C -1.954 172.695 174.600 0.082 0.000 1.159 51 S CA -0.840 57.413 58.200 0.088 0.000 0.833 51 S CB 1.885 65.097 63.200 0.020 0.000 1.151 51 S HN 0.474 nan 8.310 nan 0.000 0.485 52 V N 1.776 121.733 119.914 0.072 0.000 2.448 52 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 52 V C -1.088 175.012 176.094 0.011 0.000 1.025 52 V CA -0.502 61.828 62.300 0.050 0.000 0.859 52 V CB 1.587 33.452 31.823 0.071 0.000 0.988 52 V HN 0.993 nan 8.190 nan 0.000 0.431 53 D N 3.348 123.695 120.400 -0.087 0.000 2.454 53 D HA 0.235 4.875 4.640 -0.000 0.000 0.225 53 D C -0.343 175.967 176.300 0.016 0.000 1.081 53 D CA 0.085 54.057 54.000 -0.046 0.000 0.864 53 D CB 1.683 42.474 40.800 -0.014 0.000 1.040 53 D HN 0.478 nan 8.370 nan 0.000 0.517 54 S N 3.518 119.236 115.700 0.030 0.000 2.422 54 S HA 0.231 4.701 4.470 -0.000 0.000 0.308 54 S C -0.189 174.520 174.600 0.181 0.000 1.097 54 S CA -0.703 57.576 58.200 0.132 0.000 1.099 54 S CB 0.708 63.972 63.200 0.106 0.000 0.976 54 S HN 0.489 nan 8.310 nan 0.000 0.471 55 E N 3.800 124.152 120.200 0.253 0.000 2.249 55 E HA 0.551 4.901 4.350 -0.000 0.000 0.280 55 E C -0.377 176.406 176.600 0.305 0.000 1.016 55 E CA -0.690 55.871 56.400 0.268 0.000 0.830 55 E CB 1.110 31.047 29.700 0.395 0.000 1.081 55 E HN 0.588 nan 8.360 nan 0.000 0.395 56 V N 0.299 120.328 119.914 0.192 0.000 3.167 56 V HA 0.528 4.648 4.120 -0.000 0.000 0.310 56 V C -0.230 175.920 176.094 0.093 0.000 1.207 56 V CA -1.056 61.345 62.300 0.170 0.000 1.059 56 V CB 1.568 33.506 31.823 0.192 0.000 1.079 56 V HN 0.714 nan 8.190 nan 0.000 0.446 57 E N 0.663 120.904 120.200 0.068 0.000 2.369 57 E HA 0.427 4.777 4.350 -0.000 0.000 0.255 57 E C 0.058 176.611 176.600 -0.078 0.000 1.172 57 E CA -0.286 56.115 56.400 0.003 0.000 0.932 57 E CB 0.871 30.589 29.700 0.030 0.000 1.040 57 E HN 0.828 nan 8.360 nan 0.000 0.454 58 S N 0.608 116.160 115.700 -0.247 0.000 2.580 58 S HA -0.035 4.435 4.470 -0.000 0.000 0.266 58 S C -0.416 173.865 174.600 -0.532 0.000 1.354 58 S CA 0.008 57.851 58.200 -0.596 0.000 1.008 58 S CB -0.011 62.476 63.200 -1.189 0.000 0.898 58 S HN 0.610 nan 8.310 nan 0.000 0.555 59 Y N -2.304 118.019 120.300 0.038 0.000 4.604 59 Y HA -0.198 4.352 4.550 0.000 0.000 0.230 59 Y C 0.737 176.681 175.900 0.074 0.000 1.066 59 Y CA -0.237 57.890 58.100 0.045 0.000 1.990 59 Y CB -2.482 36.004 38.460 0.043 0.000 1.619 59 Y HN 0.457 nan 8.280 nan 0.000 0.649 60 I N -0.581 120.069 120.570 0.132 0.000 3.039 60 I HA -0.063 4.107 4.170 -0.000 0.000 0.270 60 I C 2.347 178.605 176.117 0.236 0.000 1.150 60 I CA 1.756 63.182 61.300 0.210 0.000 1.448 60 I CB -1.284 36.838 38.000 0.203 0.000 1.197 60 I HN 0.446 nan 8.210 nan 0.000 0.450 61 T N -1.096 113.442 114.554 -0.026 0.000 2.962 61 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 61 T C 1.728 176.472 174.700 0.074 0.000 1.088 61 T CA 1.584 63.581 62.100 -0.172 0.000 1.127 61 T CB -1.078 67.486 68.868 -0.507 0.000 0.883 61 T HN 0.405 nan 8.240 nan 0.000 0.493 62 T N -0.274 114.330 114.554 0.084 0.000 3.098 62 T HA 0.095 4.445 4.350 -0.000 0.000 0.266 62 T C 1.634 176.398 174.700 0.107 0.000 1.145 62 T CA 0.500 62.652 62.100 0.087 0.000 1.092 62 T CB -0.434 68.491 68.868 0.095 0.000 0.908 62 T HN 0.453 nan 8.240 nan 0.000 0.526 63 K N -0.296 120.209 120.400 0.175 0.000 2.400 63 K HA 0.272 4.592 4.320 -0.000 0.000 0.194 63 K C -0.266 176.231 176.600 -0.172 0.000 1.033 63 K CA 0.262 56.556 56.287 0.012 0.000 1.021 63 K CB 0.173 32.663 32.500 -0.016 0.000 0.808 63 K HN 0.408 nan 8.250 nan 0.000 0.505 64 F N 0.029 120.040 119.950 0.102 0.000 2.639 64 F HA 0.285 4.812 4.527 0.000 0.000 0.339 64 F C 0.533 176.373 175.800 0.066 0.000 1.071 64 F CA -1.068 57.006 58.000 0.124 0.000 0.994 64 F CB 1.758 40.925 39.000 0.278 0.000 1.341 64 F HN -0.241 nan 8.300 nan 0.000 0.498 65 T N -1.905 112.812 114.554 0.272 0.000 2.909 65 T HA 0.440 4.790 4.350 -0.000 0.000 0.299 65 T C -0.978 173.805 174.700 0.138 0.000 1.073 65 T CA -1.283 60.901 62.100 0.141 0.000 0.999 65 T CB 1.636 70.555 68.868 0.086 0.000 1.098 65 T HN 0.449 nan 8.240 nan 0.000 0.477 66 K N 2.097 122.542 120.400 0.075 0.000 2.518 66 K HA 0.080 4.400 4.320 -0.000 0.000 0.276 66 K C 0.425 177.081 176.600 0.094 0.000 0.974 66 K CA 0.171 56.505 56.287 0.079 0.000 0.986 66 K CB 0.046 32.577 32.500 0.051 0.000 0.901 66 K HN 0.737 nan 8.250 nan 0.000 0.497 67 N N 0.745 119.507 118.700 0.104 0.000 2.909 67 N HA -0.221 4.519 4.740 -0.000 0.000 0.242 67 N C -0.292 175.274 175.510 0.094 0.000 0.975 67 N CA 0.971 54.075 53.050 0.091 0.000 0.921 67 N CB -0.860 37.670 38.487 0.073 0.000 1.112 67 N HN 0.707 nan 8.380 nan 0.000 0.581 68 Q N 0.985 120.858 119.800 0.121 0.000 2.299 68 Q HA 0.187 4.527 4.340 -0.000 0.000 0.246 68 Q C -0.359 175.717 176.000 0.126 0.000 0.935 68 Q CA -0.102 55.780 55.803 0.132 0.000 0.887 68 Q CB 0.721 29.577 28.738 0.196 0.000 1.223 68 Q HN -0.108 nan 8.270 nan 0.000 0.439 69 K N 2.453 122.918 120.400 0.108 0.000 2.201 69 K HA 0.358 4.678 4.320 -0.000 0.000 0.278 69 K C -0.495 176.169 176.600 0.106 0.000 1.027 69 K CA -0.283 56.061 56.287 0.095 0.000 0.909 69 K CB 1.290 33.836 32.500 0.078 0.000 1.062 69 K HN 0.545 nan 8.250 nan 0.000 0.465 70 V N -0.557 119.405 119.914 0.080 0.000 3.130 70 V HA 0.594 4.714 4.120 -0.000 0.000 0.310 70 V C -0.619 175.500 176.094 0.042 0.000 1.158 70 V CA -1.177 61.158 62.300 0.058 0.000 1.029 70 V CB 2.326 34.126 31.823 -0.038 0.000 1.057 70 V HN 0.559 nan 8.190 nan 0.000 0.436 71 N N 0.965 119.684 118.700 0.032 0.000 2.430 71 N HA 0.741 5.481 4.740 -0.000 0.000 0.298 71 N C -1.130 174.380 175.510 -0.001 0.000 1.130 71 N CA -0.346 52.729 53.050 0.041 0.000 0.894 71 N CB 2.245 40.769 38.487 0.062 0.000 1.209 71 N HN 0.774 nan 8.380 nan 0.000 0.503 72 I N 0.963 121.538 120.570 0.009 0.000 2.465 72 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 72 I C -1.176 174.928 176.117 -0.022 0.000 1.014 72 I CA -0.681 60.601 61.300 -0.029 0.000 1.093 72 I CB 1.637 39.620 38.000 -0.029 0.000 1.267 72 I HN 0.351 nan 8.210 nan 0.000 0.431 73 F N 4.963 124.812 119.950 -0.168 0.000 2.941 73 F HA 0.691 5.218 4.527 -0.000 0.000 0.359 73 F C -0.211 175.429 175.800 -0.267 0.000 1.231 73 F CA -0.189 57.675 58.000 -0.226 0.000 1.089 73 F CB 1.442 40.327 39.000 -0.191 0.000 1.407 73 F HN 0.445 nan 8.300 nan 0.000 0.538 74 G N 5.044 113.623 108.800 -0.368 0.000 2.690 74 G HA2 0.582 4.542 3.960 -0.000 0.000 0.293 74 G HA3 0.582 4.542 3.960 -0.000 0.000 0.293 74 G C -1.966 172.649 174.900 -0.474 0.000 1.399 74 G CA -0.903 44.012 45.100 -0.308 0.000 0.890 74 G HN 0.501 nan 8.290 nan 0.000 0.485 75 L N 2.442 123.382 121.223 -0.473 0.000 2.264 75 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 75 L C -1.891 174.855 176.870 -0.207 0.000 1.044 75 L CA -1.899 52.615 54.840 -0.542 0.000 0.807 75 L CB 1.773 43.194 42.059 -1.064 0.000 1.192 75 L HN 0.292 nan 8.230 nan 0.000 0.425 76 P HA -0.049 nan 4.420 nan 0.000 0.268 76 P C -0.605 176.669 177.300 -0.044 0.000 1.204 76 P CA 0.106 63.113 63.100 -0.155 0.000 0.768 76 P CB 0.476 32.069 31.700 -0.180 0.000 0.842 77 Y N 2.597 122.838 120.300 -0.099 0.000 2.442 77 Y HA 0.607 5.157 4.550 -0.000 0.000 0.250 77 Y C 0.193 175.950 175.900 -0.237 0.000 1.113 77 Y CA -0.676 57.366 58.100 -0.097 0.000 1.273 77 Y CB 0.354 38.784 38.460 -0.050 0.000 1.138 77 Y HN 0.135 nan 8.280 nan 0.000 0.522 78 I N -0.347 119.848 120.570 -0.625 0.000 2.908 78 I HA 0.502 4.672 4.170 -0.000 0.000 0.300 78 I C -2.202 173.620 176.117 -0.492 0.000 1.385 78 I CA -1.853 59.162 61.300 -0.475 0.000 1.004 78 I CB 1.674 39.512 38.000 -0.270 0.000 1.309 78 I HN -0.087 nan 8.210 nan 0.000 0.449 79 F N 3.540 123.502 119.950 0.019 0.000 2.522 79 F HA 0.840 5.367 4.527 -0.000 0.000 0.324 79 F C 0.485 176.309 175.800 0.040 0.000 1.077 79 F CA -0.427 57.620 58.000 0.078 0.000 0.944 79 F CB 2.171 41.219 39.000 0.080 0.000 1.175 79 F HN 0.544 nan 8.300 nan 0.000 0.468 80 T N -1.859 112.868 114.554 0.289 0.000 2.804 80 T HA 0.407 4.757 4.350 -0.000 0.000 0.290 80 T C 0.693 175.393 174.700 0.000 0.000 1.099 80 T CA -0.982 61.183 62.100 0.108 0.000 1.011 80 T CB 1.777 70.738 68.868 0.157 0.000 1.291 80 T HN 0.707 nan 8.240 nan 0.000 0.523 81 R N -0.788 119.575 120.500 -0.229 0.000 2.276 81 R HA 0.101 4.441 4.340 -0.000 0.000 0.203 81 R C -0.345 175.759 176.300 -0.327 0.000 1.017 81 R CA 0.227 56.140 56.100 -0.311 0.000 1.010 81 R CB -0.685 29.356 30.300 -0.432 0.000 0.900 81 R HN 0.551 nan 8.270 nan 0.000 0.469 82 Y N 1.748 122.032 120.300 -0.028 0.000 2.301 82 Y HA 0.126 4.676 4.550 -0.000 0.000 0.328 82 Y C 0.452 176.179 175.900 -0.289 0.000 1.242 82 Y CA -1.304 56.727 58.100 -0.115 0.000 1.323 82 Y CB 0.563 38.993 38.460 -0.049 0.000 1.266 82 Y HN -0.060 nan 8.280 nan 0.000 0.527 83 D N 2.336 122.533 120.400 -0.339 0.000 2.688 83 D HA 0.251 4.891 4.640 -0.000 0.000 0.228 83 D C -1.019 174.409 176.300 -1.454 0.000 1.116 83 D CA 0.388 53.710 54.000 -1.131 0.000 1.023 83 D CB -0.067 40.101 40.800 -1.053 0.000 1.100 83 D HN 0.132 nan 8.370 nan 0.000 0.487 84 V N 1.726 121.113 119.914 -0.877 0.000 2.851 84 V HA 0.207 4.327 4.120 -0.000 0.000 0.307 84 V C -0.919 174.923 176.094 -0.420 0.000 1.129 84 V CA -0.971 60.967 62.300 -0.604 0.000 0.932 84 V CB 2.058 33.575 31.823 -0.511 0.000 1.024 84 V HN 0.102 nan 8.190 nan 0.000 0.426 85 Y N 2.906 123.114 120.300 -0.153 0.000 2.342 85 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 85 Y C -0.465 175.178 175.900 -0.427 0.000 1.067 85 Y CA -1.137 56.908 58.100 -0.091 0.000 1.128 85 Y CB 1.347 39.843 38.460 0.060 0.000 1.200 85 Y HN 0.526 nan 8.280 nan 0.000 0.464 86 Y N 4.663 124.966 120.300 0.005 0.000 2.334 86 Y HA 0.559 5.109 4.550 0.000 0.000 0.336 86 Y C 0.138 175.780 175.900 -0.430 0.000 0.960 86 Y CA -0.945 56.981 58.100 -0.291 0.000 1.164 86 Y CB 0.912 39.002 38.460 -0.617 0.000 1.155 86 Y HN 0.439 nan 8.280 nan 0.000 0.478 87 I N -1.175 119.395 120.570 -0.000 0.000 3.174 87 I HA 0.643 4.813 4.170 -0.000 0.000 0.313 87 I C -1.888 174.344 176.117 0.192 0.000 1.155 87 I CA -1.466 59.888 61.300 0.090 0.000 0.977 87 I CB 2.612 40.611 38.000 -0.002 0.000 1.248 87 I HN 0.176 nan 8.210 nan 0.000 0.453 88 Y N 2.133 122.641 120.300 0.347 0.000 2.331 88 Y HA 0.680 5.230 4.550 -0.000 0.000 0.338 88 Y C 1.077 177.083 175.900 0.177 0.000 0.992 88 Y CA 0.298 58.544 58.100 0.243 0.000 1.121 88 Y CB 1.185 39.773 38.460 0.213 0.000 1.184 88 Y HN 1.072 nan 8.280 nan 0.000 0.469 89 G N 2.142 111.129 108.800 0.312 0.000 2.596 89 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.295 89 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.295 89 G C 0.996 175.923 174.900 0.046 0.000 1.240 89 G CA 0.485 45.697 45.100 0.185 0.000 0.985 89 G HN 1.899 nan 8.290 nan 0.000 0.555 90 G N -3.064 105.738 108.800 0.002 0.000 2.148 90 G HA2 0.095 4.055 3.960 -0.000 0.000 0.254 90 G HA3 0.095 4.055 3.960 -0.000 0.000 0.254 90 G C 0.302 175.141 174.900 -0.102 0.000 0.981 90 G CA 1.042 46.116 45.100 -0.045 0.000 0.670 90 G HN 1.884 nan 8.290 nan 0.000 0.528 91 V N 1.642 121.435 119.914 -0.202 0.000 2.370 91 V HA 0.788 4.908 4.120 -0.000 0.000 0.283 91 V C 0.536 176.535 176.094 -0.159 0.000 1.023 91 V CA 0.192 62.269 62.300 -0.371 0.000 0.857 91 V CB 1.527 32.716 31.823 -1.057 0.000 0.985 91 V HN 0.796 nan 8.190 nan 0.000 0.443 92 T N 3.391 117.925 114.554 -0.033 0.000 2.907 92 T HA 0.659 5.009 4.350 -0.000 0.000 0.292 92 T C -3.123 171.688 174.700 0.184 0.000 1.043 92 T CA -2.646 59.530 62.100 0.127 0.000 1.003 92 T CB 2.270 71.186 68.868 0.080 0.000 1.084 92 T HN 0.331 nan 8.240 nan 0.000 0.483 93 P HA 0.260 nan 4.420 nan 0.000 0.268 93 P C -0.468 176.894 177.300 0.104 0.000 1.204 93 P CA -0.211 62.995 63.100 0.177 0.000 0.768 93 P CB 0.555 32.293 31.700 0.064 0.000 0.842 94 S N 2.720 118.479 115.700 0.097 0.000 2.399 94 S HA 0.274 4.744 4.470 -0.000 0.000 0.301 94 S C 0.862 175.499 174.600 0.061 0.000 1.093 94 S CA -0.681 57.565 58.200 0.076 0.000 1.077 94 S CB -0.640 62.607 63.200 0.079 0.000 0.980 94 S HN 0.223 nan 8.310 nan 0.000 0.494 95 V N 4.682 124.626 119.914 0.051 0.000 2.790 95 V HA 0.264 4.384 4.120 -0.000 0.000 0.204 95 V C 1.266 177.383 176.094 0.037 0.000 1.189 95 V CA 0.524 62.848 62.300 0.039 0.000 1.268 95 V CB -1.451 30.391 31.823 0.031 0.000 0.913 95 V HN 0.904 nan 8.190 nan 0.000 0.502 96 N N 1.446 120.167 118.700 0.035 0.000 2.271 96 N HA -0.032 4.708 4.740 -0.000 0.000 0.276 96 N C 1.103 176.634 175.510 0.035 0.000 1.292 96 N CA 0.390 53.459 53.050 0.032 0.000 0.934 96 N CB -0.185 38.319 38.487 0.029 0.000 1.037 96 N HN 0.602 nan 8.380 nan 0.000 0.483 97 S N -1.125 114.593 115.700 0.031 0.000 2.851 97 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 97 S C -0.010 174.611 174.600 0.035 0.000 0.958 97 S CA -0.465 57.754 58.200 0.032 0.000 0.990 97 S CB -1.244 61.972 63.200 0.025 0.000 0.790 97 S HN 0.552 nan 8.310 nan 0.000 0.509 98 N N 1.877 120.601 118.700 0.039 0.000 2.696 98 N HA -0.155 4.585 4.740 -0.000 0.000 0.254 98 N C -0.401 175.127 175.510 0.030 0.000 0.988 98 N CA 1.298 54.373 53.050 0.041 0.000 0.775 98 N CB -1.613 36.905 38.487 0.051 0.000 0.933 98 N HN 0.869 nan 8.380 nan 0.000 0.539 99 S N -1.158 114.556 115.700 0.024 0.000 2.128 99 S HA 0.293 4.763 4.470 -0.000 0.000 0.157 99 S C -0.405 174.202 174.600 0.011 0.000 1.650 99 S CA -0.922 57.286 58.200 0.014 0.000 1.269 99 S CB 1.213 64.422 63.200 0.015 0.000 1.227 99 S HN 0.034 nan 8.310 nan 0.000 0.405 100 E N 1.945 122.151 120.200 0.010 0.000 2.216 100 E HA 0.365 4.715 4.350 -0.000 0.000 0.279 100 E C -0.530 176.069 176.600 -0.003 0.000 0.997 100 E CA -0.706 55.702 56.400 0.013 0.000 0.817 100 E CB 0.697 30.416 29.700 0.030 0.000 1.096 100 E HN 0.440 nan 8.360 nan 0.000 0.393 101 N N 1.341 120.043 118.700 0.002 0.000 2.914 101 N HA 0.064 4.804 4.740 -0.000 0.000 0.304 101 N C -0.468 175.045 175.510 0.005 0.000 1.727 101 N CA -0.096 52.950 53.050 -0.007 0.000 0.986 101 N CB 0.977 39.461 38.487 -0.006 0.000 1.297 101 N HN 0.206 nan 8.380 nan 0.000 0.490 102 S N 0.480 116.187 115.700 0.012 0.000 2.632 102 S HA 0.245 4.715 4.470 -0.000 0.000 0.271 102 S C 0.203 174.827 174.600 0.040 0.000 1.260 102 S CA -0.449 57.776 58.200 0.043 0.000 1.010 102 S CB 1.359 64.607 63.200 0.079 0.000 0.965 102 S HN 0.271 nan 8.310 nan 0.000 0.534 103 K N 2.641 123.085 120.400 0.074 0.000 2.248 103 K HA 0.382 4.702 4.320 -0.000 0.000 0.281 103 K C -1.307 175.392 176.600 0.166 0.000 1.054 103 K CA -0.532 55.803 56.287 0.079 0.000 0.903 103 K CB 0.361 32.899 32.500 0.063 0.000 1.077 103 K HN 0.430 nan 8.250 nan 0.000 0.474 104 I N 4.923 125.588 120.570 0.158 0.000 2.312 104 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 104 I C -0.612 175.707 176.117 0.337 0.000 1.008 104 I CA -0.416 61.086 61.300 0.336 0.000 1.226 104 I CB 1.545 39.648 38.000 0.172 0.000 1.371 104 I HN 0.234 nan 8.210 nan 0.000 0.468 105 V N 5.499 125.637 119.914 0.374 0.000 2.555 105 V HA 0.956 5.076 4.120 -0.000 0.000 0.302 105 V C 0.348 176.387 176.094 -0.092 0.000 1.038 105 V CA -0.504 61.872 62.300 0.127 0.000 0.887 105 V CB 1.657 33.494 31.823 0.023 0.000 0.991 105 V HN 0.856 nan 8.190 nan 0.000 0.434 106 G N 2.419 110.891 108.800 -0.548 0.000 2.690 106 G HA2 0.503 4.463 3.960 -0.000 0.000 0.291 106 G HA3 0.503 4.463 3.960 -0.000 0.000 0.291 106 G C -1.573 172.900 174.900 -0.711 0.000 1.403 106 G CA -0.739 43.564 45.100 -1.329 0.000 0.864 106 G HN 0.497 nan 8.290 nan 0.000 0.480 107 N N 0.122 118.488 118.700 -0.556 0.000 2.408 107 N HA 0.387 5.127 4.740 -0.000 0.000 0.280 107 N C -1.288 174.031 175.510 -0.318 0.000 1.002 107 N CA -0.468 52.387 53.050 -0.325 0.000 0.907 107 N CB 2.626 40.976 38.487 -0.227 0.000 1.161 107 N HN 0.370 nan 8.380 nan 0.000 0.488 108 L N 3.474 124.552 121.223 -0.241 0.000 2.276 108 L HA 0.496 4.836 4.340 -0.000 0.000 0.286 108 L C -1.506 175.195 176.870 -0.281 0.000 1.024 108 L CA -0.428 54.261 54.840 -0.252 0.000 0.826 108 L CB 0.391 42.323 42.059 -0.211 0.000 1.211 108 L HN 0.320 nan 8.230 nan 0.000 0.422 109 L N 6.314 127.324 121.223 -0.355 0.000 2.329 109 L HA 0.594 4.934 4.340 -0.000 0.000 0.279 109 L C -0.503 176.150 176.870 -0.361 0.000 1.014 109 L CA -0.138 54.520 54.840 -0.303 0.000 0.814 109 L CB 1.849 43.756 42.059 -0.253 0.000 1.257 109 L HN 0.468 nan 8.230 nan 0.000 0.424 110 I N 2.621 123.011 120.570 -0.300 0.000 2.439 110 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 110 I C -0.736 175.232 176.117 -0.248 0.000 1.021 110 I CA -0.522 60.599 61.300 -0.298 0.000 1.091 110 I CB 1.643 39.559 38.000 -0.142 0.000 1.242 110 I HN 0.606 nan 8.210 nan 0.000 0.439 111 D N 5.336 125.494 120.400 -0.402 0.000 2.699 111 D HA -0.177 4.463 4.640 -0.000 0.000 0.239 111 D C 1.131 177.384 176.300 -0.079 0.000 1.136 111 D CA 1.601 55.522 54.000 -0.133 0.000 0.668 111 D CB -0.897 39.946 40.800 0.072 0.000 1.060 111 D HN 1.155 nan 8.370 nan 0.000 0.429 112 G N -2.013 106.603 108.800 -0.307 0.000 2.189 112 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.267 112 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.267 112 G C 0.356 175.265 174.900 0.015 0.000 0.975 112 G CA 0.484 45.588 45.100 0.008 0.000 0.644 112 G HN 0.715 nan 8.290 nan 0.000 0.537 113 V N 0.774 120.660 119.914 -0.046 0.000 2.409 113 V HA 0.519 4.639 4.120 -0.000 0.000 0.291 113 V C 0.503 176.559 176.094 -0.064 0.000 1.020 113 V CA -0.608 61.675 62.300 -0.028 0.000 0.848 113 V CB 1.713 33.529 31.823 -0.011 0.000 0.990 113 V HN 0.496 nan 8.190 nan 0.000 0.430 114 Q N 3.623 123.390 119.800 -0.055 0.000 2.263 114 Q HA 0.038 4.378 4.340 -0.000 0.000 0.289 114 Q C 0.703 176.661 176.000 -0.071 0.000 1.061 114 Q CA 0.650 56.404 55.803 -0.083 0.000 0.927 114 Q CB 0.746 29.443 28.738 -0.070 0.000 1.154 114 Q HN 0.674 nan 8.270 nan 0.000 0.378 115 Q N 2.933 122.678 119.800 -0.091 0.000 2.394 115 Q HA 0.230 4.570 4.340 -0.000 0.000 0.218 115 Q C -0.243 175.738 176.000 -0.032 0.000 0.907 115 Q CA 0.729 56.499 55.803 -0.055 0.000 0.919 115 Q CB 0.733 29.428 28.738 -0.071 0.000 1.051 115 Q HN 0.645 nan 8.270 nan 0.000 0.538 116 K N -0.693 119.674 120.400 -0.054 0.000 2.642 116 K HA 0.291 4.611 4.320 -0.000 0.000 0.290 116 K C -1.519 175.043 176.600 -0.064 0.000 1.006 116 K CA -0.202 56.068 56.287 -0.029 0.000 0.869 116 K CB 1.586 34.105 32.500 0.032 0.000 1.499 116 K HN -0.205 nan 8.250 nan 0.000 0.403 117 T N 2.682 117.203 114.554 -0.054 0.000 2.772 117 T HA 0.399 4.749 4.350 -0.000 0.000 0.288 117 T C -0.500 174.165 174.700 -0.057 0.000 0.994 117 T CA -0.584 61.461 62.100 -0.092 0.000 0.951 117 T CB 0.196 69.011 68.868 -0.088 0.000 0.933 117 T HN 0.284 nan 8.240 nan 0.000 0.447 118 L N 4.481 125.657 121.223 -0.077 0.000 2.290 118 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 118 L C -0.484 176.374 176.870 -0.021 0.000 1.078 118 L CA -0.778 54.053 54.840 -0.014 0.000 0.815 118 L CB 0.500 42.590 42.059 0.051 0.000 1.162 118 L HN 0.488 nan 8.230 nan 0.000 0.435 119 I N 4.212 124.774 120.570 -0.013 0.000 2.328 119 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 119 I C 0.191 176.293 176.117 -0.025 0.000 1.012 119 I CA -0.273 61.023 61.300 -0.007 0.000 1.195 119 I CB 0.773 38.768 38.000 -0.009 0.000 1.350 119 I HN 0.494 nan 8.210 nan 0.000 0.464 120 N N 5.796 124.491 118.700 -0.008 0.000 2.705 120 N HA -0.162 4.578 4.740 -0.000 0.000 0.255 120 N C -1.598 173.815 175.510 -0.162 0.000 1.008 120 N CA 0.493 53.504 53.050 -0.064 0.000 0.742 120 N CB -0.680 37.775 38.487 -0.054 0.000 0.906 120 N HN 0.523 nan 8.380 nan 0.000 0.541 121 P HA -0.048 nan 4.420 nan 0.000 0.226 121 P C 0.796 177.786 177.300 -0.516 0.000 1.153 121 P CA 1.087 63.838 63.100 -0.582 0.000 0.777 121 P CB 0.275 31.331 31.700 -1.072 0.000 0.794 122 I N -4.648 115.666 120.570 -0.427 0.000 2.994 122 I HA 0.616 4.786 4.170 -0.000 0.000 0.306 122 I C -1.062 174.844 176.117 -0.351 0.000 1.195 122 I CA -1.621 59.427 61.300 -0.420 0.000 1.001 122 I CB 2.979 40.605 38.000 -0.623 0.000 1.244 122 I HN -0.390 nan 8.210 nan 0.000 0.437 123 K N 4.533 124.745 120.400 -0.313 0.000 2.324 123 K HA 0.731 5.051 4.320 -0.000 0.000 0.253 123 K C -1.844 174.563 176.600 -0.321 0.000 0.932 123 K CA -0.699 55.430 56.287 -0.263 0.000 0.799 123 K CB 2.123 34.522 32.500 -0.168 0.000 1.154 123 K HN 0.776 nan 8.250 nan 0.000 0.425 124 I N 3.953 124.323 120.570 -0.332 0.000 2.478 124 I HA 0.122 4.292 4.170 -0.000 0.000 0.287 124 I C -0.154 175.831 176.117 -0.219 0.000 1.042 124 I CA -0.711 60.364 61.300 -0.374 0.000 1.067 124 I CB 1.981 39.586 38.000 -0.658 0.000 1.233 124 I HN 0.729 nan 8.210 nan 0.000 0.431 125 D N 4.579 124.893 120.400 -0.143 0.000 2.106 125 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 125 D C 0.568 176.855 176.300 -0.021 0.000 0.977 125 D CA 1.130 55.092 54.000 -0.065 0.000 0.844 125 D CB 0.085 40.863 40.800 -0.037 0.000 1.002 125 D HN 0.512 nan 8.370 nan 0.000 0.461 126 K N 1.980 122.379 120.400 -0.001 0.000 2.527 126 K HA 0.008 4.328 4.320 -0.000 0.000 0.278 126 K C -1.941 174.729 176.600 0.118 0.000 0.981 126 K CA -0.490 55.832 56.287 0.059 0.000 1.009 126 K CB 0.521 33.068 32.500 0.079 0.000 0.895 126 K HN 0.025 nan 8.250 nan 0.000 0.493 127 P HA -0.010 nan 4.420 nan 0.000 0.231 127 P C -0.020 177.354 177.300 0.122 0.000 1.168 127 P CA 0.876 64.046 63.100 0.117 0.000 0.779 127 P CB 0.306 32.047 31.700 0.070 0.000 0.844 128 I N 0.628 121.261 120.570 0.104 0.000 2.447 128 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 128 I C -0.489 175.671 176.117 0.073 0.000 1.023 128 I CA -1.256 60.045 61.300 0.001 0.000 1.083 128 I CB 1.564 39.559 38.000 -0.007 0.000 1.245 128 I HN -0.203 nan 8.210 nan 0.000 0.434 129 F N 2.459 122.385 119.950 -0.040 0.000 2.626 129 F HA 0.788 5.315 4.527 -0.000 0.000 0.311 129 F C -0.068 175.695 175.800 -0.062 0.000 1.088 129 F CA -0.985 56.973 58.000 -0.071 0.000 0.949 129 F CB 1.083 40.007 39.000 -0.126 0.000 1.322 129 F HN 0.385 nan 8.300 nan 0.000 0.461 130 T N -0.772 113.867 114.554 0.143 0.000 2.913 130 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 130 T C 1.007 175.785 174.700 0.131 0.000 1.008 130 T CA -0.648 61.485 62.100 0.056 0.000 1.067 130 T CB 1.195 70.071 68.868 0.014 0.000 0.996 130 T HN 0.719 nan 8.240 nan 0.000 0.513 131 I N 0.820 121.420 120.570 0.051 0.000 2.454 131 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 131 I C 2.936 179.031 176.117 -0.036 0.000 1.156 131 I CA 1.174 62.494 61.300 0.033 0.000 1.433 131 I CB -0.435 37.514 38.000 -0.084 0.000 1.082 131 I HN 0.836 nan 8.210 nan 0.000 0.432 132 Q N 1.409 121.112 119.800 -0.160 0.000 2.061 132 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 132 Q C 2.151 177.973 176.000 -0.296 0.000 0.984 132 Q CA 2.161 57.627 55.803 -0.563 0.000 0.846 132 Q CB -0.083 28.160 28.738 -0.825 0.000 0.902 132 Q HN 0.526 nan 8.270 nan 0.000 0.421 133 E N -0.709 119.359 120.200 -0.220 0.000 2.077 133 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 133 E C 1.750 178.137 176.600 -0.354 0.000 0.989 133 E CA 1.113 57.217 56.400 -0.492 0.000 0.800 133 E CB -0.250 28.958 29.700 -0.821 0.000 0.746 133 E HN 0.462 nan 8.360 nan 0.000 0.452 134 F N 1.497 121.248 119.950 -0.330 0.000 2.102 134 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 134 F C 2.117 177.753 175.800 -0.273 0.000 1.105 134 F CA 1.967 59.755 58.000 -0.353 0.000 1.239 134 F CB -0.168 38.683 39.000 -0.248 0.000 0.991 134 F HN 0.084 nan 8.300 nan 0.000 0.474 135 D N -0.182 120.277 120.400 0.098 0.000 2.092 135 D HA -0.283 4.357 4.640 -0.000 0.000 0.193 135 D C 2.134 178.419 176.300 -0.025 0.000 0.994 135 D CA 1.605 55.639 54.000 0.056 0.000 0.828 135 D CB -0.607 40.263 40.800 0.117 0.000 0.963 135 D HN 0.309 nan 8.370 nan 0.000 0.450 136 F N 1.435 121.339 119.950 -0.077 0.000 2.069 136 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 136 F C 2.157 177.900 175.800 -0.094 0.000 1.113 136 F CA 1.733 59.734 58.000 0.001 0.000 1.214 136 F CB -0.257 38.788 39.000 0.075 0.000 0.978 136 F HN -0.115 nan 8.300 nan 0.000 0.474 137 K N 0.212 120.361 120.400 -0.418 0.000 2.057 137 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 137 K C 2.303 178.593 176.600 -0.517 0.000 1.049 137 K CA 1.837 57.786 56.287 -0.563 0.000 0.931 137 K CB -0.484 31.713 32.500 -0.504 0.000 0.714 137 K HN 0.417 nan 8.250 nan 0.000 0.440 138 I N 1.069 121.322 120.570 -0.528 0.000 2.315 138 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 138 I C 2.216 178.188 176.117 -0.241 0.000 1.117 138 I CA 1.123 62.177 61.300 -0.410 0.000 1.404 138 I CB 0.091 37.809 38.000 -0.469 0.000 1.071 138 I HN 0.140 nan 8.210 nan 0.000 0.419 139 R N -0.040 120.274 120.500 -0.309 0.000 2.081 139 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 139 R C 2.290 178.411 176.300 -0.298 0.000 1.131 139 R CA 1.079 56.983 56.100 -0.327 0.000 0.960 139 R CB -0.375 29.655 30.300 -0.450 0.000 0.856 139 R HN 0.435 nan 8.270 nan 0.000 0.436 140 Q N 0.005 119.582 119.800 -0.371 0.000 2.061 140 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 140 Q C 1.917 177.804 176.000 -0.188 0.000 0.984 140 Q CA 1.600 57.221 55.803 -0.303 0.000 0.846 140 Q CB -0.472 27.977 28.738 -0.482 0.000 0.902 140 Q HN 0.396 nan 8.270 nan 0.000 0.421 141 Y N 1.161 121.294 120.300 -0.278 0.000 2.097 141 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 141 Y C 2.120 177.948 175.900 -0.120 0.000 1.152 141 Y CA 1.569 59.556 58.100 -0.190 0.000 1.136 141 Y CB -0.514 37.827 38.460 -0.197 0.000 0.975 141 Y HN 0.034 nan 8.280 nan 0.000 0.498 142 L N -0.648 120.460 121.223 -0.192 0.000 2.131 142 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 142 L C 2.510 179.238 176.870 -0.237 0.000 1.092 142 L CA 1.655 56.375 54.840 -0.200 0.000 0.759 142 L CB -0.502 41.451 42.059 -0.178 0.000 0.903 142 L HN 0.367 nan 8.230 nan 0.000 0.435 143 M N -1.009 118.441 119.600 -0.251 0.000 2.077 143 M HA -0.230 4.250 4.480 -0.000 0.000 0.261 143 M C 2.331 178.544 176.300 -0.145 0.000 1.070 143 M CA 1.842 57.036 55.300 -0.176 0.000 1.125 143 M CB -0.306 32.240 32.600 -0.090 0.000 1.339 143 M HN 0.169 nan 8.290 nan 0.000 0.409 144 Q N -0.772 118.917 119.800 -0.185 0.000 2.119 144 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 144 Q C 1.919 177.755 176.000 -0.273 0.000 0.972 144 Q CA 1.973 57.666 55.803 -0.183 0.000 0.847 144 Q CB -0.109 28.529 28.738 -0.166 0.000 0.903 144 Q HN 0.520 nan 8.270 nan 0.000 0.433 145 T N -1.089 113.190 114.554 -0.458 0.000 2.901 145 T HA -0.016 4.334 4.350 -0.000 0.000 0.252 145 T C 0.769 175.025 174.700 -0.739 0.000 1.035 145 T CA 0.871 62.561 62.100 -0.684 0.000 1.142 145 T CB -0.067 68.135 68.868 -1.109 0.000 0.869 145 T HN 0.243 nan 8.240 nan 0.000 0.442 146 Y N 0.822 120.977 120.300 -0.241 0.000 2.481 146 Y HA 0.337 4.887 4.550 -0.000 0.000 0.247 146 Y C 0.415 176.322 175.900 0.011 0.000 1.151 146 Y CA -0.723 57.314 58.100 -0.105 0.000 1.238 146 Y CB 0.326 38.664 38.460 -0.202 0.000 1.179 146 Y HN -0.101 nan 8.280 nan 0.000 0.524 147 K N 0.713 121.135 120.400 0.038 0.000 3.077 147 K HA -0.218 4.102 4.320 -0.000 0.000 0.264 147 K C 0.968 177.659 176.600 0.152 0.000 1.008 147 K CA 0.874 57.204 56.287 0.072 0.000 0.740 147 K CB -2.103 30.451 32.500 0.089 0.000 1.273 147 K HN 0.582 nan 8.250 nan 0.000 0.477 148 I N -3.350 117.250 120.570 0.049 0.000 2.657 148 I HA -0.214 3.956 4.170 -0.000 0.000 0.261 148 I C 0.971 177.196 176.117 0.180 0.000 1.212 148 I CA 1.549 62.905 61.300 0.094 0.000 1.453 148 I CB -0.800 37.057 38.000 -0.238 0.000 1.092 148 I HN 0.133 nan 8.210 nan 0.000 0.452 149 Y N 1.346 121.751 120.300 0.176 0.000 2.555 149 Y HA 0.381 4.931 4.550 0.000 0.000 0.259 149 Y C 0.279 176.281 175.900 0.171 0.000 1.179 149 Y CA -1.836 56.369 58.100 0.175 0.000 1.230 149 Y CB -0.546 37.977 38.460 0.105 0.000 1.146 149 Y HN 0.250 nan 8.280 nan 0.000 0.526 150 D N 1.761 122.332 120.400 0.286 0.000 2.304 150 D HA 0.122 4.762 4.640 -0.000 0.000 0.250 150 D C -1.452 174.958 176.300 0.184 0.000 1.107 150 D CA -1.975 52.143 54.000 0.197 0.000 0.885 150 D CB 1.482 42.366 40.800 0.140 0.000 1.192 150 D HN -0.073 nan 8.370 nan 0.000 0.436 151 P HA -0.142 nan 4.420 nan 0.000 0.221 151 P C 0.144 177.493 177.300 0.082 0.000 1.145 151 P CA 0.915 64.085 63.100 0.117 0.000 0.795 151 P CB 0.309 32.065 31.700 0.093 0.000 0.775 152 N N -0.175 118.566 118.700 0.069 0.000 2.270 152 N HA 0.022 4.762 4.740 -0.000 0.000 0.198 152 N C 0.562 176.078 175.510 0.010 0.000 1.117 152 N CA 0.201 53.272 53.050 0.035 0.000 0.845 152 N CB 0.121 38.626 38.487 0.029 0.000 0.980 152 N HN 0.255 nan 8.380 nan 0.000 0.486 153 S N 0.815 116.532 115.700 0.029 0.000 2.610 153 S HA 0.362 4.832 4.470 -0.000 0.000 0.273 153 S C -1.462 173.044 174.600 -0.157 0.000 1.274 153 S CA -1.001 57.170 58.200 -0.048 0.000 1.023 153 S CB 2.282 65.548 63.200 0.109 0.000 0.962 153 S HN -0.038 nan 8.310 nan 0.000 0.523 154 P HA 0.036 nan 4.420 nan 0.000 0.236 154 P C -0.482 176.643 177.300 -0.291 0.000 1.177 154 P CA 0.338 63.226 63.100 -0.354 0.000 0.773 154 P CB -0.199 31.266 31.700 -0.392 0.000 0.878 155 Y N 2.199 122.545 120.300 0.076 0.000 2.537 155 Y HA 0.058 4.608 4.550 -0.000 0.000 0.339 155 Y C 1.989 177.862 175.900 -0.046 0.000 1.066 155 Y CA -0.505 57.636 58.100 0.068 0.000 1.357 155 Y CB 0.003 38.557 38.460 0.157 0.000 1.175 155 Y HN -0.029 nan 8.280 nan 0.000 0.525 156 I N -1.029 119.499 120.570 -0.071 0.000 4.338 156 I HA 0.412 4.582 4.170 -0.000 0.000 0.329 156 I C -0.538 175.198 176.117 -0.634 0.000 1.378 156 I CA -0.116 60.977 61.300 -0.344 0.000 1.170 156 I CB 0.011 37.944 38.000 -0.112 0.000 1.206 156 I HN 0.358 nan 8.210 nan 0.000 0.432 157 K N 0.856 121.023 120.400 -0.388 0.000 2.523 157 K HA 0.777 5.097 4.320 -0.000 0.000 0.257 157 K C -0.653 176.176 176.600 0.383 0.000 0.932 157 K CA -0.527 55.720 56.287 -0.067 0.000 0.812 157 K CB 2.753 35.321 32.500 0.113 0.000 1.326 157 K HN 0.210 nan 8.250 nan 0.000 0.433 158 G N 1.368 110.549 108.800 0.634 0.000 2.667 158 G HA2 0.485 4.445 3.960 -0.000 0.000 0.294 158 G HA3 0.485 4.445 3.960 -0.000 0.000 0.294 158 G C -1.953 173.264 174.900 0.528 0.000 1.467 158 G CA -0.535 44.953 45.100 0.647 0.000 0.852 158 G HN 0.305 nan 8.290 nan 0.000 0.521 159 Q N -0.646 119.441 119.800 0.479 0.000 2.359 159 Q HA 0.665 5.005 4.340 -0.000 0.000 0.274 159 Q C -1.101 175.142 176.000 0.405 0.000 1.074 159 Q CA -0.728 55.329 55.803 0.425 0.000 0.810 159 Q CB 3.035 32.026 28.738 0.422 0.000 1.342 159 Q HN 0.660 nan 8.270 nan 0.000 0.427 160 L N 1.021 122.470 121.223 0.377 0.000 2.313 160 L HA 0.584 4.924 4.340 -0.000 0.000 0.283 160 L C -1.148 175.963 176.870 0.400 0.000 1.013 160 L CA 0.088 55.148 54.840 0.367 0.000 0.816 160 L CB 1.321 43.582 42.059 0.336 0.000 1.236 160 L HN 0.595 nan 8.230 nan 0.000 0.419 161 E N 6.205 126.618 120.200 0.355 0.000 2.222 161 E HA 0.475 4.825 4.350 -0.000 0.000 0.267 161 E C -1.159 175.540 176.600 0.165 0.000 0.884 161 E CA -0.819 55.748 56.400 0.279 0.000 0.764 161 E CB 2.489 32.404 29.700 0.358 0.000 1.169 161 E HN 0.433 nan 8.360 nan 0.000 0.413 162 I N 2.081 122.697 120.570 0.076 0.000 2.355 162 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 162 I C -0.003 175.978 176.117 -0.227 0.000 0.999 162 I CA -0.685 60.598 61.300 -0.028 0.000 1.163 162 I CB 1.003 39.000 38.000 -0.005 0.000 1.316 162 I HN 0.490 nan 8.210 nan 0.000 0.454 163 A N 8.139 130.660 122.820 -0.499 0.000 2.276 163 A HA 0.730 5.050 4.320 -0.000 0.000 0.300 163 A C -0.326 177.033 177.584 -0.376 0.000 1.235 163 A CA -0.318 51.288 52.037 -0.719 0.000 0.867 163 A CB 0.486 18.841 19.000 -1.076 0.000 1.137 163 A HN 0.516 nan 8.150 nan 0.000 0.527 164 I N 2.188 122.632 120.570 -0.210 0.000 2.646 164 I HA 0.235 4.405 4.170 -0.000 0.000 0.299 164 I C -0.316 175.773 176.117 -0.047 0.000 1.036 164 I CA -1.040 60.214 61.300 -0.078 0.000 1.074 164 I CB 1.680 39.670 38.000 -0.017 0.000 1.258 164 I HN 0.591 nan 8.210 nan 0.000 0.430 165 N N 3.565 122.253 118.700 -0.021 0.000 2.357 165 N HA 0.186 4.926 4.740 -0.000 0.000 0.257 165 N C 1.012 176.528 175.510 0.009 0.000 1.250 165 N CA 1.045 54.094 53.050 -0.001 0.000 0.862 165 N CB 0.607 39.097 38.487 0.005 0.000 1.066 165 N HN 0.964 nan 8.380 nan 0.000 0.468 166 G N 1.641 110.453 108.800 0.019 0.000 2.143 166 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.175 166 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.175 166 G C 0.081 175.004 174.900 0.037 0.000 1.004 166 G CA -0.185 44.928 45.100 0.022 0.000 0.671 166 G HN 0.641 nan 8.290 nan 0.000 0.512 167 N N -0.681 118.054 118.700 0.059 0.000 2.747 167 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 167 N C -0.022 175.565 175.510 0.129 0.000 1.107 167 N CA 1.756 54.869 53.050 0.105 0.000 0.707 167 N CB -0.771 37.757 38.487 0.068 0.000 1.054 167 N HN 0.772 nan 8.380 nan 0.000 0.555 168 K N 0.973 121.426 120.400 0.089 0.000 2.299 168 K HA 0.215 4.535 4.320 -0.000 0.000 0.268 168 K C -0.584 176.047 176.600 0.051 0.000 1.075 168 K CA -0.368 55.961 56.287 0.070 0.000 0.936 168 K CB 0.503 33.019 32.500 0.027 0.000 1.228 168 K HN 0.161 nan 8.250 nan 0.000 0.454 169 H N 2.030 121.093 119.070 -0.011 0.000 2.724 169 H HA 0.092 4.648 4.556 -0.000 0.000 0.278 169 H C -0.253 175.058 175.328 -0.028 0.000 1.159 169 H CA -0.235 55.806 56.048 -0.012 0.000 1.254 169 H CB 0.426 30.190 29.762 0.005 0.000 1.412 169 H HN 0.323 nan 8.280 nan 0.000 0.488 170 E N 1.401 121.613 120.200 0.019 0.000 2.384 170 E HA 0.122 4.472 4.350 -0.000 0.000 0.266 170 E C -0.211 176.312 176.600 -0.128 0.000 1.012 170 E CA 0.029 56.398 56.400 -0.052 0.000 0.901 170 E CB 1.427 31.212 29.700 0.143 0.000 0.967 170 E HN 0.393 nan 8.360 nan 0.000 0.435 171 S N 2.989 118.400 115.700 -0.482 0.000 2.571 171 S HA 0.666 5.136 4.470 -0.000 0.000 0.284 171 S C -1.537 172.628 174.600 -0.725 0.000 1.128 171 S CA -0.639 57.363 58.200 -0.329 0.000 0.970 171 S CB 0.286 63.429 63.200 -0.096 0.000 1.039 171 S HN 0.319 nan 8.310 nan 0.000 0.485 172 F N 2.734 122.777 119.950 0.154 0.000 2.578 172 F HA 0.459 4.986 4.527 -0.000 0.000 0.311 172 F C 0.229 176.131 175.800 0.170 0.000 1.094 172 F CA -1.072 57.017 58.000 0.147 0.000 0.923 172 F CB 1.350 40.441 39.000 0.151 0.000 1.230 172 F HN 0.506 nan 8.300 nan 0.000 0.450 173 N N 2.258 121.149 118.700 0.318 0.000 2.497 173 N HA 0.156 4.896 4.740 -0.000 0.000 0.268 173 N C 0.282 175.970 175.510 0.296 0.000 1.171 173 N CA 0.229 53.452 53.050 0.288 0.000 0.948 173 N CB 0.829 39.455 38.487 0.231 0.000 1.069 173 N HN 0.761 nan 8.380 nan 0.000 0.460 174 L N 2.783 124.192 121.223 0.310 0.000 2.558 174 L HA 0.088 4.428 4.340 -0.000 0.000 0.225 174 L C -0.006 176.876 176.870 0.019 0.000 1.128 174 L CA 0.375 55.312 54.840 0.163 0.000 0.868 174 L CB -0.064 42.047 42.059 0.087 0.000 1.006 174 L HN 0.599 nan 8.230 nan 0.000 0.454 175 Y N -0.181 120.285 120.300 0.276 0.000 2.631 175 Y HA 0.112 4.662 4.550 -0.000 0.000 0.361 175 Y C 0.124 176.118 175.900 0.156 0.000 0.941 175 Y CA -1.464 56.778 58.100 0.236 0.000 1.327 175 Y CB 0.104 38.704 38.460 0.234 0.000 1.299 175 Y HN 0.106 nan 8.280 nan 0.000 0.578 176 D N 0.731 121.254 120.400 0.206 0.000 2.563 176 D HA 0.536 5.176 4.640 -0.000 0.000 0.222 176 D C -0.071 176.294 176.300 0.108 0.000 1.145 176 D CA 0.023 54.118 54.000 0.158 0.000 1.001 176 D CB 0.497 41.388 40.800 0.153 0.000 1.049 176 D HN 0.282 nan 8.370 nan 0.000 0.515 177 A N 1.207 124.086 122.820 0.099 0.000 2.566 177 A HA 0.686 5.006 4.320 -0.000 0.000 0.290 177 A C -0.273 177.349 177.584 0.062 0.000 1.071 177 A CA -0.649 51.424 52.037 0.059 0.000 0.658 177 A CB 1.174 20.196 19.000 0.036 0.000 1.285 177 A HN 0.416 nan 8.150 nan 0.000 0.427 178 T N -2.041 112.537 114.554 0.040 0.000 2.905 178 T HA 0.591 4.941 4.350 -0.000 0.000 0.283 178 T C 1.227 175.948 174.700 0.035 0.000 1.031 178 T CA 0.372 62.496 62.100 0.039 0.000 1.002 178 T CB 1.112 69.995 68.868 0.025 0.000 1.200 178 T HN 1.774 nan 8.240 nan 0.000 0.560 179 S N -0.199 115.520 115.700 0.032 0.000 2.507 179 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 179 S C 1.646 176.256 174.600 0.016 0.000 0.988 179 S CA 0.745 58.962 58.200 0.028 0.000 0.944 179 S CB -0.715 62.500 63.200 0.025 0.000 0.762 179 S HN 0.596 nan 8.310 nan 0.000 0.526 180 S N 1.066 116.773 115.700 0.011 0.000 2.511 180 S HA 0.269 4.739 4.470 -0.000 0.000 0.214 180 S C 0.520 175.120 174.600 -0.000 0.000 0.997 180 S CA -0.324 57.877 58.200 0.002 0.000 0.908 180 S CB 0.068 63.268 63.200 0.000 0.000 0.803 180 S HN 0.499 nan 8.310 nan 0.000 0.504 181 S N 3.428 119.130 115.700 0.003 0.000 2.563 181 S HA 0.141 4.611 4.470 -0.000 0.000 0.294 181 S C 0.701 175.296 174.600 -0.009 0.000 1.279 181 S CA -0.041 58.153 58.200 -0.010 0.000 1.069 181 S CB 0.300 63.493 63.200 -0.012 0.000 0.828 181 S HN 0.631 nan 8.310 nan 0.000 0.497 182 T N 1.039 115.575 114.554 -0.030 0.000 2.923 182 T HA 0.440 4.790 4.350 -0.000 0.000 0.281 182 T C 1.164 175.772 174.700 -0.154 0.000 0.995 182 T CA -1.009 61.078 62.100 -0.021 0.000 0.985 182 T CB 0.887 69.748 68.868 -0.011 0.000 1.114 182 T HN 0.478 nan 8.240 nan 0.000 0.548 183 R N -0.023 120.338 120.500 -0.232 0.000 2.091 183 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 183 R C 2.823 178.784 176.300 -0.565 0.000 1.136 183 R CA 1.582 57.255 56.100 -0.711 0.000 0.959 183 R CB -0.723 29.177 30.300 -0.666 0.000 0.856 183 R HN 0.744 nan 8.270 nan 0.000 0.437 184 S N 0.667 116.284 115.700 -0.139 0.000 2.370 184 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 184 S C 1.359 175.943 174.600 -0.027 0.000 1.033 184 S CA 1.711 59.948 58.200 0.061 0.000 1.011 184 S CB -0.212 63.044 63.200 0.095 0.000 0.852 184 S HN 0.263 nan 8.310 nan 0.000 0.457 185 D N 1.066 121.411 120.400 -0.092 0.000 2.097 185 D HA -0.045 4.595 4.640 -0.000 0.000 0.195 185 D C 1.962 178.191 176.300 -0.117 0.000 0.989 185 D CA 1.296 55.236 54.000 -0.100 0.000 0.827 185 D CB -0.382 40.375 40.800 -0.071 0.000 0.966 185 D HN 0.478 nan 8.370 nan 0.000 0.456 186 I N 0.288 120.760 120.570 -0.164 0.000 2.252 186 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 186 I C 1.853 177.984 176.117 0.024 0.000 1.102 186 I CA 0.726 61.958 61.300 -0.112 0.000 1.385 186 I CB -0.129 37.747 38.000 -0.208 0.000 1.064 186 I HN -0.115 nan 8.210 nan 0.000 0.414 187 F N 0.960 120.874 119.950 -0.061 0.000 2.710 187 F HA 0.030 4.557 4.527 0.000 0.000 0.298 187 F C 2.266 177.987 175.800 -0.132 0.000 1.137 187 F CA 0.283 58.293 58.000 0.018 0.000 1.444 187 F CB -1.063 38.164 39.000 0.379 0.000 1.111 187 F HN -0.036 nan 8.300 nan 0.000 0.580 188 K N 1.440 121.690 120.400 -0.249 0.000 2.160 188 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 188 K C 2.066 178.413 176.600 -0.422 0.000 1.047 188 K CA 1.644 57.462 56.287 -0.781 0.000 0.930 188 K CB -0.060 32.088 32.500 -0.587 0.000 0.720 188 K HN 0.340 nan 8.250 nan 0.000 0.450 189 K N -0.685 119.545 120.400 -0.283 0.000 2.211 189 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 189 K C 1.218 177.769 176.600 -0.081 0.000 1.047 189 K CA 1.586 57.760 56.287 -0.188 0.000 0.935 189 K CB -0.415 31.962 32.500 -0.205 0.000 0.728 189 K HN 0.129 nan 8.250 nan 0.000 0.452 190 Y N 1.890 122.223 120.300 0.055 0.000 2.616 190 Y HA 0.056 4.606 4.550 0.000 0.000 0.296 190 Y C 1.506 177.469 175.900 0.105 0.000 1.154 190 Y CA 0.170 58.325 58.100 0.092 0.000 1.325 190 Y CB -0.202 38.336 38.460 0.131 0.000 1.007 190 Y HN 0.055 nan 8.280 nan 0.000 0.542 191 K N 0.315 120.811 120.400 0.159 0.000 2.360 191 K HA -0.161 4.159 4.320 -0.000 0.000 0.201 191 K C 1.115 177.806 176.600 0.152 0.000 1.046 191 K CA 1.321 57.694 56.287 0.144 0.000 0.945 191 K CB -0.196 32.301 32.500 -0.006 0.000 0.750 191 K HN 0.463 nan 8.250 nan 0.000 0.464 192 D N -0.153 120.338 120.400 0.152 0.000 2.363 192 D HA -0.173 4.467 4.640 -0.000 0.000 0.220 192 D C 0.241 176.651 176.300 0.184 0.000 0.994 192 D CA 0.214 54.309 54.000 0.158 0.000 0.890 192 D CB -0.567 40.327 40.800 0.157 0.000 0.906 192 D HN 0.115 nan 8.370 nan 0.000 0.530 193 N N 0.266 119.085 118.700 0.199 0.000 2.696 193 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 193 N C -0.901 174.703 175.510 0.156 0.000 1.090 193 N CA 0.263 53.422 53.050 0.181 0.000 0.716 193 N CB -0.619 37.999 38.487 0.218 0.000 1.020 193 N HN 0.385 nan 8.380 nan 0.000 0.548 194 K N 0.963 121.457 120.400 0.157 0.000 2.491 194 K HA 0.011 4.331 4.320 -0.000 0.000 0.279 194 K C 0.000 176.638 176.600 0.063 0.000 1.026 194 K CA 0.761 57.126 56.287 0.129 0.000 1.070 194 K CB 0.572 33.181 32.500 0.182 0.000 0.887 194 K HN 0.082 nan 8.250 nan 0.000 0.481 195 T N 3.251 117.815 114.554 0.017 0.000 2.908 195 T HA 0.594 4.944 4.350 -0.000 0.000 0.290 195 T C -0.183 174.396 174.700 -0.202 0.000 1.034 195 T CA -0.683 61.365 62.100 -0.086 0.000 1.010 195 T CB 1.176 70.024 68.868 -0.034 0.000 1.068 195 T HN 0.344 nan 8.240 nan 0.000 0.481 196 I N 2.202 122.486 120.570 -0.476 0.000 2.647 196 I HA 0.366 4.536 4.170 -0.000 0.000 0.295 196 I C -0.496 175.232 176.117 -0.649 0.000 1.078 196 I CA -1.084 59.868 61.300 -0.580 0.000 1.048 196 I CB 2.095 39.625 38.000 -0.784 0.000 1.239 196 I HN 0.457 nan 8.210 nan 0.000 0.421 197 N N 5.420 123.936 118.700 -0.308 0.000 2.419 197 N HA 0.139 4.879 4.740 -0.000 0.000 0.264 197 N C 0.670 176.153 175.510 -0.046 0.000 1.031 197 N CA -0.462 52.495 53.050 -0.154 0.000 0.951 197 N CB 1.727 40.179 38.487 -0.058 0.000 1.101 197 N HN 0.649 nan 8.380 nan 0.000 0.488 198 M N 3.646 123.290 119.600 0.073 0.000 2.267 198 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 198 M C 1.652 178.090 176.300 0.228 0.000 1.063 198 M CA 1.706 57.172 55.300 0.276 0.000 1.090 198 M CB -0.134 32.637 32.600 0.285 0.000 1.392 198 M HN 0.499 nan 8.290 nan 0.000 0.422 199 K N -2.202 118.277 120.400 0.132 0.000 2.459 199 K HA -0.026 4.294 4.320 -0.000 0.000 0.193 199 K C 0.447 177.104 176.600 0.096 0.000 1.030 199 K CA 1.103 57.454 56.287 0.106 0.000 1.026 199 K CB -0.105 32.434 32.500 0.065 0.000 0.809 199 K HN 0.278 nan 8.250 nan 0.000 0.504 200 D N 0.331 120.793 120.400 0.103 0.000 2.389 200 D HA 0.027 4.667 4.640 -0.000 0.000 0.206 200 D C -0.454 175.917 176.300 0.117 0.000 1.055 200 D CA -0.099 53.946 54.000 0.075 0.000 0.856 200 D CB 0.104 40.924 40.800 0.034 0.000 0.957 200 D HN 0.121 nan 8.370 nan 0.000 0.509 201 F N 1.813 121.781 119.950 0.031 0.000 2.506 201 F HA 0.073 4.600 4.527 -0.000 0.000 0.371 201 F C 1.521 177.361 175.800 0.067 0.000 1.078 201 F CA -0.073 57.959 58.000 0.054 0.000 1.195 201 F CB 1.256 40.350 39.000 0.156 0.000 1.099 201 F HN -0.288 nan 8.300 nan 0.000 0.548 202 S N 4.732 120.061 115.700 -0.618 0.000 2.370 202 S HA 0.117 4.587 4.470 -0.000 0.000 0.214 202 S C 0.046 174.242 174.600 -0.673 0.000 1.033 202 S CA 0.929 58.863 58.200 -0.443 0.000 0.941 202 S CB -0.259 62.851 63.200 -0.150 0.000 0.886 202 S HN 0.889 nan 8.310 nan 0.000 0.521 203 H N -1.272 117.133 119.070 -1.107 0.000 2.849 203 H HA 0.380 4.936 4.556 0.000 0.000 0.271 203 H C -1.406 173.760 175.328 -0.270 0.000 1.461 203 H CA -0.739 54.878 56.048 -0.718 0.000 1.146 203 H CB -0.036 29.505 29.762 -0.370 0.000 1.834 203 H HN 0.401 nan 8.280 nan 0.000 0.555 204 F N 0.151 120.053 119.950 -0.080 0.000 2.603 204 F HA 0.748 5.275 4.527 0.000 0.000 0.317 204 F C -1.557 174.259 175.800 0.026 0.000 1.066 204 F CA -0.859 57.121 58.000 -0.034 0.000 0.941 204 F CB 2.069 41.226 39.000 0.261 0.000 1.291 204 F HN 0.370 nan 8.300 nan 0.000 0.472 205 D N 2.535 123.007 120.400 0.121 0.000 2.575 205 D HA 0.482 5.122 4.640 -0.000 0.000 0.236 205 D C -1.021 175.294 176.300 0.025 0.000 1.075 205 D CA -0.094 53.841 54.000 -0.109 0.000 0.860 205 D CB 2.974 43.621 40.800 -0.255 0.000 1.475 205 D HN 0.376 nan 8.370 nan 0.000 0.474 206 I N 2.179 122.644 120.570 -0.175 0.000 2.439 206 I HA 0.205 4.375 4.170 -0.000 0.000 0.283 206 I C -1.040 174.887 176.117 -0.317 0.000 1.023 206 I CA -0.590 60.664 61.300 -0.077 0.000 1.100 206 I CB 0.723 38.737 38.000 0.024 0.000 1.238 206 I HN 0.240 nan 8.210 nan 0.000 0.445 207 Y N 6.505 126.794 120.300 -0.018 0.000 2.417 207 Y HA 0.503 5.053 4.550 -0.000 0.000 0.336 207 Y C 0.136 175.842 175.900 -0.323 0.000 0.961 207 Y CA -0.435 57.548 58.100 -0.196 0.000 1.215 207 Y CB 1.191 39.696 38.460 0.075 0.000 1.120 207 Y HN 0.318 nan 8.280 nan 0.000 0.499 208 L N 3.261 124.221 121.223 -0.438 0.000 2.325 208 L HA 0.543 4.883 4.340 -0.000 0.000 0.278 208 L C -1.064 175.495 176.870 -0.519 0.000 1.023 208 L CA -0.774 53.868 54.840 -0.330 0.000 0.811 208 L CB 1.504 43.287 42.059 -0.461 0.000 1.249 208 L HN 0.572 nan 8.230 nan 0.000 0.431 209 W N -0.058 121.348 121.300 0.176 0.000 2.819 209 W HA 0.445 5.105 4.660 0.000 0.000 0.337 209 W C 0.736 177.345 176.519 0.151 0.000 1.077 209 W CA -0.634 56.798 57.345 0.146 0.000 1.226 209 W CB 1.757 31.265 29.460 0.080 0.000 1.419 209 W HN 0.515 nan 8.180 nan 0.000 0.502 210 T N -2.253 112.498 114.554 0.330 0.000 3.054 210 T HA 0.549 4.899 4.350 -0.000 0.000 0.255 210 T C 0.282 175.059 174.700 0.128 0.000 1.035 210 T CA 0.617 62.817 62.100 0.166 0.000 0.941 210 T CB -0.092 68.825 68.868 0.082 0.000 1.026 210 T HN 0.491 nan 8.240 nan 0.000 0.533 211 K N 0.000 120.509 120.400 0.181 0.000 2.780 211 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 211 K CA 0.000 56.346 56.287 0.099 0.000 0.838 211 K CB 0.000 32.548 32.500 0.079 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543