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 1jmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFGI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.385 176.300 0.142 0.000 1.140 1 M CA 0.000 55.364 55.300 0.106 0.000 0.988 1 M CB 0.000 32.664 32.600 0.106 0.000 1.302 2 L N 3.009 124.330 121.223 0.163 0.000 2.021 2 L HA -0.187 4.153 4.340 0.001 0.000 0.215 2 L C 2.000 179.083 176.870 0.355 0.000 1.074 2 L CA 2.887 57.869 54.840 0.236 0.000 0.760 2 L CB -0.334 41.845 42.059 0.201 0.000 0.889 2 L HN 0.851 nan 8.230 nan 0.000 0.433 3 E N -1.761 118.616 120.200 0.295 0.000 2.494 3 E HA -0.185 4.165 4.350 0.001 0.000 0.193 3 E C 1.733 178.552 176.600 0.364 0.000 1.074 3 E CA 0.150 56.778 56.400 0.380 0.000 0.867 3 E CB -0.094 29.750 29.700 0.241 0.000 0.924 3 E HN 0.506 nan 8.360 nan 0.000 0.502 4 Q N 1.681 121.631 119.800 0.250 0.000 2.030 4 Q HA -0.104 4.236 4.340 0.001 0.000 0.204 4 Q C -0.741 175.351 176.000 0.154 0.000 0.986 4 Q CA 2.149 58.052 55.803 0.167 0.000 0.843 4 Q CB -1.112 27.687 28.738 0.101 0.000 0.904 4 Q HN 0.295 nan 8.270 nan 0.000 0.420 5 P HA -0.221 nan 4.420 nan 0.000 0.218 5 P C 0.738 178.124 177.300 0.143 0.000 1.154 5 P CA 1.495 64.608 63.100 0.021 0.000 0.872 5 P CB -0.307 31.225 31.700 -0.280 0.000 0.790 6 Y N 0.105 120.539 120.300 0.223 0.000 2.114 6 Y HA -0.182 4.368 4.550 0.001 0.000 0.284 6 Y C 2.105 178.076 175.900 0.117 0.000 1.143 6 Y CA 1.524 59.760 58.100 0.226 0.000 1.135 6 Y CB -1.092 37.546 38.460 0.296 0.000 0.980 6 Y HN -0.207 nan 8.280 nan 0.000 0.499 7 L N -0.055 121.212 121.223 0.073 0.000 2.083 7 L HA -0.230 4.110 4.340 0.001 0.000 0.209 7 L C 2.179 178.984 176.870 -0.109 0.000 1.083 7 L CA 1.465 56.285 54.840 -0.033 0.000 0.752 7 L CB -0.618 41.496 42.059 0.092 0.000 0.899 7 L HN 0.223 nan 8.230 nan 0.000 0.433 8 D N 0.023 120.392 120.400 -0.051 0.000 2.084 8 D HA -0.190 4.450 4.640 0.001 0.000 0.194 8 D C 2.081 178.299 176.300 -0.137 0.000 0.990 8 D CA 1.239 55.204 54.000 -0.058 0.000 0.826 8 D CB -0.207 40.592 40.800 -0.002 0.000 0.971 8 D HN 0.165 nan 8.370 nan 0.000 0.453 9 L N 0.891 122.010 121.223 -0.173 0.000 2.042 9 L HA -0.117 4.223 4.340 0.001 0.000 0.210 9 L C 2.056 178.683 176.870 -0.405 0.000 1.076 9 L CA 2.051 56.676 54.840 -0.358 0.000 0.749 9 L CB -0.795 41.063 42.059 -0.334 0.000 0.893 9 L HN -0.032 nan 8.230 nan 0.000 0.432 10 A N -0.313 122.251 122.820 -0.427 0.000 1.845 10 A HA -0.263 4.057 4.320 0.001 0.000 0.215 10 A C 2.471 179.916 177.584 -0.231 0.000 1.195 10 A CA 2.012 53.834 52.037 -0.359 0.000 0.616 10 A CB -0.766 18.003 19.000 -0.385 0.000 0.832 10 A HN 0.511 nan 8.150 nan 0.000 0.443 11 K N -0.240 120.050 120.400 -0.185 0.000 2.074 11 K HA -0.239 4.081 4.320 0.001 0.000 0.209 11 K C 2.207 178.723 176.600 -0.140 0.000 1.048 11 K CA 2.034 58.241 56.287 -0.134 0.000 0.926 11 K CB -0.176 32.266 32.500 -0.096 0.000 0.713 11 K HN 0.477 nan 8.250 nan 0.000 0.444 12 K N 0.228 120.527 120.400 -0.168 0.000 2.026 12 K HA -0.131 4.190 4.320 0.001 0.000 0.208 12 K C 1.801 178.302 176.600 -0.166 0.000 1.048 12 K CA 1.587 57.773 56.287 -0.169 0.000 0.929 12 K CB 0.003 32.366 32.500 -0.229 0.000 0.713 12 K HN 0.001 nan 8.250 nan 0.000 0.439 13 V N 1.818 121.613 119.914 -0.199 0.000 2.568 13 V HA -0.249 3.872 4.120 0.001 0.000 0.253 13 V C 2.241 178.285 176.094 -0.084 0.000 1.072 13 V CA 1.470 63.686 62.300 -0.140 0.000 1.084 13 V CB -0.401 31.330 31.823 -0.154 0.000 0.676 13 V HN 0.320 nan 8.190 nan 0.000 0.469 14 L N -0.444 120.701 121.223 -0.130 0.000 2.023 14 L HA -0.123 4.217 4.340 0.001 0.000 0.205 14 L C 2.379 179.196 176.870 -0.088 0.000 1.073 14 L CA 1.617 56.364 54.840 -0.154 0.000 0.745 14 L CB -0.628 41.332 42.059 -0.165 0.000 0.900 14 L HN 0.308 nan 8.230 nan 0.000 0.435 15 D N -0.067 120.282 120.400 -0.086 0.000 2.085 15 D HA -0.151 4.489 4.640 0.001 0.000 0.199 15 D C 2.037 178.288 176.300 -0.082 0.000 0.981 15 D CA 1.214 55.173 54.000 -0.068 0.000 0.834 15 D CB -0.038 40.723 40.800 -0.066 0.000 0.992 15 D HN 0.161 nan 8.370 nan 0.000 0.457 16 E N 0.011 120.146 120.200 -0.107 0.000 2.474 16 E HA 0.207 4.557 4.350 0.001 0.000 0.194 16 E C 0.721 177.131 176.600 -0.316 0.000 1.041 16 E CA -0.074 56.222 56.400 -0.173 0.000 0.874 16 E CB 0.180 29.826 29.700 -0.090 0.000 0.914 16 E HN 0.114 nan 8.360 nan 0.000 0.498 17 G N 1.287 110.001 108.800 -0.144 0.000 2.254 17 G HA2 -0.057 3.903 3.960 0.001 0.000 0.253 17 G HA3 -0.057 3.903 3.960 0.001 0.000 0.253 17 G C -0.472 174.321 174.900 -0.178 0.000 1.246 17 G CA -0.073 44.995 45.100 -0.055 0.000 0.946 17 G HN 0.202 nan 8.290 nan 0.000 0.474 18 H N 2.123 121.178 119.070 -0.024 0.000 2.489 18 H HA 0.168 4.724 4.556 0.001 0.000 0.322 18 H C 0.016 175.208 175.328 -0.226 0.000 1.091 18 H CA -0.639 55.357 56.048 -0.086 0.000 1.291 18 H CB 1.464 31.199 29.762 -0.045 0.000 1.436 18 H HN 0.453 nan 8.280 nan 0.000 0.480 19 F N 2.765 122.488 119.950 -0.379 0.000 2.595 19 F HA 0.144 4.672 4.527 0.001 0.000 0.359 19 F C 0.250 175.913 175.800 -0.228 0.000 1.147 19 F CA 0.599 58.303 58.000 -0.493 0.000 1.341 19 F CB 0.426 39.161 39.000 -0.442 0.000 1.104 19 F HN 0.489 nan 8.300 nan 0.000 0.603 20 K N 6.359 126.273 120.400 -0.809 0.000 2.569 20 K HA 0.411 4.732 4.320 0.001 0.000 0.259 20 K C -3.065 173.198 176.600 -0.560 0.000 0.932 20 K CA -1.602 54.447 56.287 -0.397 0.000 0.833 20 K CB 1.972 34.300 32.500 -0.287 0.000 1.340 20 K HN 0.224 nan 8.250 nan 0.000 0.429 21 P HA 0.198 nan 4.420 nan 0.000 0.275 21 P C -1.400 175.794 177.300 -0.176 0.000 1.266 21 P CA -0.083 62.961 63.100 -0.094 0.000 0.793 21 P CB 0.518 32.260 31.700 0.070 0.000 1.074 22 D N -2.093 118.223 120.400 -0.139 0.000 2.692 22 D HA 0.105 4.745 4.640 0.001 0.000 0.290 22 D C 0.665 176.803 176.300 -0.270 0.000 1.281 22 D CA -0.685 53.203 54.000 -0.187 0.000 0.804 22 D CB 0.933 41.597 40.800 -0.226 0.000 1.331 22 D HN 0.296 nan 8.370 nan 0.000 0.432 23 R N 0.076 120.433 120.500 -0.238 0.000 2.096 23 R HA -0.086 4.255 4.340 0.001 0.000 0.229 23 R C 1.120 177.118 176.300 -0.502 0.000 1.134 23 R CA 1.758 57.657 56.100 -0.335 0.000 0.917 23 R CB -1.918 28.308 30.300 -0.124 0.000 0.832 23 R HN 0.559 nan 8.270 nan 0.000 0.430 24 T N 0.667 115.091 114.554 -0.217 0.000 2.933 24 T HA 0.037 4.388 4.350 0.001 0.000 0.263 24 T C -0.450 174.158 174.700 -0.153 0.000 0.925 24 T CA -0.347 61.648 62.100 -0.174 0.000 1.156 24 T CB -0.444 68.372 68.868 -0.087 0.000 0.916 24 T HN 0.308 nan 8.240 nan 0.000 0.601 25 H N 2.672 121.727 119.070 -0.026 0.000 4.637 25 H HA 0.167 4.724 4.556 0.001 0.000 0.182 25 H C 0.775 176.138 175.328 0.059 0.000 0.980 25 H CA 0.547 56.602 56.048 0.013 0.000 1.427 25 H CB -0.653 29.105 29.762 -0.007 0.000 1.639 25 H HN 0.630 nan 8.280 nan 0.000 0.839 26 T N -0.059 114.585 114.554 0.151 0.000 2.804 26 T HA 0.583 4.933 4.350 0.001 0.000 0.290 26 T C 0.782 175.577 174.700 0.159 0.000 1.099 26 T CA -0.471 61.740 62.100 0.185 0.000 1.011 26 T CB 1.907 70.901 68.868 0.211 0.000 1.291 26 T HN 0.498 nan 8.240 nan 0.000 0.523 27 G N 0.545 109.440 108.800 0.158 0.000 2.471 27 G HA2 0.665 4.625 3.960 0.001 0.000 0.332 27 G HA3 0.665 4.625 3.960 0.001 0.000 0.332 27 G C -0.657 174.075 174.900 -0.281 0.000 1.176 27 G CA -0.586 44.461 45.100 -0.088 0.000 0.949 27 G HN 0.910 nan 8.290 nan 0.000 0.488 28 T N -2.449 111.674 114.554 -0.719 0.000 2.900 28 T HA 0.571 4.922 4.350 0.001 0.000 0.303 28 T C -1.648 172.751 174.700 -0.502 0.000 1.142 28 T CA -0.738 61.071 62.100 -0.485 0.000 1.007 28 T CB 1.746 70.272 68.868 -0.569 0.000 1.156 28 T HN 0.331 nan 8.240 nan 0.000 0.490 29 Y N 1.160 121.284 120.300 -0.295 0.000 2.342 29 Y HA 0.673 5.224 4.550 0.001 0.000 0.338 29 Y C 0.691 176.508 175.900 -0.139 0.000 0.965 29 Y CA -0.437 57.559 58.100 -0.175 0.000 1.159 29 Y CB 1.850 40.246 38.460 -0.107 0.000 1.157 29 Y HN 0.915 nan 8.280 nan 0.000 0.486 30 S N 5.148 120.820 115.700 -0.046 0.000 2.566 30 S HA 0.892 5.363 4.470 0.001 0.000 0.298 30 S C -0.827 173.808 174.600 0.058 0.000 1.083 30 S CA -0.582 57.618 58.200 -0.000 0.000 0.978 30 S CB 0.601 63.765 63.200 -0.060 0.000 1.073 30 S HN 0.598 nan 8.310 nan 0.000 0.491 31 I N -0.023 120.585 120.570 0.064 0.000 3.042 31 I HA 0.809 4.979 4.170 0.001 0.000 0.310 31 I C -1.735 174.499 176.117 0.195 0.000 1.117 31 I CA -1.128 60.232 61.300 0.099 0.000 1.003 31 I CB 2.058 40.044 38.000 -0.023 0.000 1.228 31 I HN 0.589 nan 8.210 nan 0.000 0.443 32 F N 2.747 122.715 119.950 0.030 0.000 2.539 32 F HA 0.752 5.279 4.527 0.001 0.000 0.328 32 F C 0.178 176.021 175.800 0.072 0.000 1.148 32 F CA -0.290 57.737 58.000 0.046 0.000 0.940 32 F CB 1.538 40.556 39.000 0.030 0.000 1.194 32 F HN 0.976 nan 8.300 nan 0.000 0.438 33 G N 4.089 112.624 108.800 -0.441 0.000 3.292 33 G HA2 0.105 4.065 3.960 0.001 0.000 0.636 33 G HA3 0.105 4.065 3.960 0.001 0.000 0.636 33 G C -1.712 173.187 174.900 -0.002 0.000 1.069 33 G CA -0.318 44.596 45.100 -0.311 0.000 0.890 33 G HN 1.233 nan 8.290 nan 0.000 0.427 34 H N 0.540 119.579 119.070 -0.052 0.000 3.016 34 H HA 0.822 5.379 4.556 0.001 0.000 0.362 34 H C -0.620 174.761 175.328 0.088 0.000 1.233 34 H CA -0.214 55.839 56.048 0.008 0.000 1.124 34 H CB 2.192 31.932 29.762 -0.037 0.000 1.850 34 H HN 0.806 nan 8.280 nan 0.000 0.549 35 Q N 3.942 123.455 119.800 -0.478 0.000 2.295 35 Q HA 0.499 4.840 4.340 0.001 0.000 0.268 35 Q C -1.794 173.943 176.000 -0.439 0.000 1.010 35 Q CA -0.875 54.751 55.803 -0.295 0.000 0.856 35 Q CB 1.660 30.265 28.738 -0.221 0.000 1.349 35 Q HN 0.736 nan 8.270 nan 0.000 0.412 36 M N 1.722 121.158 119.600 -0.274 0.000 2.550 36 M HA 0.728 5.208 4.480 0.001 0.000 0.292 36 M C -1.522 174.533 176.300 -0.409 0.000 1.221 36 M CA -0.979 54.123 55.300 -0.329 0.000 0.873 36 M CB 2.703 35.164 32.600 -0.230 0.000 1.727 36 M HN 0.661 nan 8.290 nan 0.000 0.459 37 R N 1.181 121.384 120.500 -0.495 0.000 2.750 37 R HA 0.833 5.174 4.340 0.001 0.000 0.281 37 R C -2.119 173.859 176.300 -0.537 0.000 0.972 37 R CA -0.626 55.218 56.100 -0.428 0.000 0.912 37 R CB 1.664 31.827 30.300 -0.229 0.000 1.187 37 R HN 0.674 nan 8.270 nan 0.000 0.464 38 F N 0.795 120.753 119.950 0.013 0.000 2.499 38 F HA 0.199 4.726 4.527 0.001 0.000 0.333 38 F C -0.267 175.591 175.800 0.097 0.000 1.138 38 F CA -1.015 57.041 58.000 0.094 0.000 0.945 38 F CB 1.976 41.088 39.000 0.185 0.000 1.181 38 F HN 0.578 nan 8.300 nan 0.000 0.435 39 D N 4.513 125.053 120.400 0.232 0.000 2.416 39 D HA 0.109 4.750 4.640 0.001 0.000 0.240 39 D C 1.052 177.467 176.300 0.191 0.000 1.250 39 D CA 0.215 54.317 54.000 0.170 0.000 0.967 39 D CB 0.576 41.447 40.800 0.117 0.000 1.059 39 D HN 0.614 nan 8.370 nan 0.000 0.512 40 L N 2.588 123.928 121.223 0.195 0.000 2.551 40 L HA -0.177 4.164 4.340 0.001 0.000 0.230 40 L C 2.129 179.120 176.870 0.202 0.000 1.163 40 L CA 0.945 55.905 54.840 0.200 0.000 0.826 40 L CB -0.497 41.645 42.059 0.139 0.000 0.943 40 L HN 0.372 nan 8.230 nan 0.000 0.452 41 S N -1.618 114.175 115.700 0.154 0.000 2.528 41 S HA -0.004 4.466 4.470 0.001 0.000 0.219 41 S C 1.722 176.402 174.600 0.133 0.000 0.985 41 S CA -0.024 58.260 58.200 0.140 0.000 0.914 41 S CB 0.091 63.355 63.200 0.107 0.000 0.776 41 S HN 0.261 nan 8.310 nan 0.000 0.526 42 K N 1.418 121.900 120.400 0.136 0.000 2.426 42 K HA 0.395 4.716 4.320 0.001 0.000 0.193 42 K C 1.103 177.778 176.600 0.125 0.000 1.028 42 K CA 0.680 57.039 56.287 0.121 0.000 1.047 42 K CB 0.268 32.839 32.500 0.118 0.000 0.821 42 K HN 0.571 nan 8.250 nan 0.000 0.513 43 G N 0.614 109.504 108.800 0.150 0.000 2.369 43 G HA2 0.043 4.003 3.960 0.001 0.000 0.293 43 G HA3 0.043 4.003 3.960 0.001 0.000 0.293 43 G C -1.952 173.057 174.900 0.181 0.000 1.301 43 G CA -1.059 44.129 45.100 0.146 0.000 0.913 43 G HN -0.010 nan 8.290 nan 0.000 0.540 44 F N 2.868 122.801 119.950 -0.029 0.000 2.410 44 F HA 0.622 5.149 4.527 0.001 0.000 0.349 44 F C -1.322 174.416 175.800 -0.103 0.000 1.117 44 F CA -2.415 55.532 58.000 -0.089 0.000 1.104 44 F CB 2.133 40.989 39.000 -0.240 0.000 1.122 44 F HN 0.172 nan 8.300 nan 0.000 0.483 45 P HA -0.010 nan 4.420 nan 0.000 0.261 45 P C -0.468 176.575 177.300 -0.429 0.000 1.650 45 P CA 0.177 62.989 63.100 -0.480 0.000 0.846 45 P CB -0.151 31.056 31.700 -0.821 0.000 1.758 46 L N 0.841 121.926 121.223 -0.230 0.000 2.281 46 L HA 0.189 4.530 4.340 0.001 0.000 0.285 46 L C 0.264 177.119 176.870 -0.027 0.000 1.074 46 L CA -0.655 54.093 54.840 -0.154 0.000 0.817 46 L CB 0.260 42.196 42.059 -0.205 0.000 1.168 46 L HN -0.041 nan 8.230 nan 0.000 0.434 47 L N 4.735 125.945 121.223 -0.022 0.000 2.578 47 L HA 0.044 4.384 4.340 0.001 0.000 0.279 47 L C 1.379 178.401 176.870 0.253 0.000 1.227 47 L CA 0.561 55.441 54.840 0.068 0.000 0.900 47 L CB 0.266 42.297 42.059 -0.047 0.000 1.144 47 L HN 0.866 nan 8.230 nan 0.000 0.496 48 T N -3.880 110.797 114.554 0.205 0.000 3.022 48 T HA -0.056 4.295 4.350 0.001 0.000 0.250 48 T C 1.441 176.272 174.700 0.219 0.000 1.060 48 T CA 0.413 62.620 62.100 0.179 0.000 1.013 48 T CB -0.071 68.891 68.868 0.157 0.000 0.982 48 T HN 0.730 nan 8.240 nan 0.000 0.508 49 T N -0.127 114.508 114.554 0.134 0.000 3.160 49 T HA 0.197 4.547 4.350 0.001 0.000 0.257 49 T C 0.372 175.083 174.700 0.017 0.000 1.147 49 T CA -0.018 62.069 62.100 -0.023 0.000 1.064 49 T CB -0.547 68.281 68.868 -0.067 0.000 0.949 49 T HN 0.771 nan 8.240 nan 0.000 0.526 50 K N -0.095 120.367 120.400 0.104 0.000 2.600 50 K HA 0.295 4.616 4.320 0.001 0.000 0.262 50 K C -1.674 174.990 176.600 0.107 0.000 0.935 50 K CA -0.865 55.485 56.287 0.106 0.000 0.866 50 K CB 1.250 33.804 32.500 0.089 0.000 1.354 50 K HN -0.062 nan 8.250 nan 0.000 0.419 51 K N 2.898 123.358 120.400 0.100 0.000 2.412 51 K HA 0.169 4.489 4.320 0.001 0.000 0.284 51 K C -0.894 175.774 176.600 0.114 0.000 1.046 51 K CA -0.316 56.047 56.287 0.127 0.000 0.999 51 K CB 0.750 33.298 32.500 0.080 0.000 0.941 51 K HN 0.405 nan 8.250 nan 0.000 0.474 52 V N 7.437 127.439 119.914 0.147 0.000 2.459 52 V HA 0.287 4.408 4.120 0.001 0.000 0.295 52 V C -2.026 174.017 176.094 -0.085 0.000 1.029 52 V CA -1.848 60.406 62.300 -0.077 0.000 0.874 52 V CB 1.444 33.142 31.823 -0.209 0.000 0.985 52 V HN 0.826 nan 8.190 nan 0.000 0.438 53 P HA 0.074 nan 4.420 nan 0.000 0.268 53 P C 0.517 177.754 177.300 -0.105 0.000 1.485 53 P CA -0.068 62.993 63.100 -0.065 0.000 1.102 53 P CB 0.264 31.964 31.700 -0.000 0.000 1.501 54 F N 4.064 123.879 119.950 -0.226 0.000 2.216 54 F HA -0.077 4.451 4.527 0.001 0.000 0.300 54 F C 2.158 177.864 175.800 -0.157 0.000 1.085 54 F CA 2.036 59.891 58.000 -0.242 0.000 1.326 54 F CB -0.667 38.153 39.000 -0.300 0.000 1.027 54 F HN 0.283 nan 8.300 nan 0.000 0.497 55 G N 0.754 109.495 108.800 -0.098 0.000 2.446 55 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 55 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 55 G C 1.840 176.637 174.900 -0.172 0.000 1.168 55 G CA 1.080 46.090 45.100 -0.150 0.000 0.771 55 G HN 0.412 nan 8.290 nan 0.000 0.551 56 L N 0.072 121.240 121.223 -0.092 0.000 2.012 56 L HA -0.077 4.264 4.340 0.001 0.000 0.210 56 L C 2.939 179.767 176.870 -0.070 0.000 1.073 56 L CA 0.971 55.795 54.840 -0.027 0.000 0.748 56 L CB -0.464 41.663 42.059 0.114 0.000 0.891 56 L HN 0.229 nan 8.230 nan 0.000 0.431 57 I N -0.108 120.372 120.570 -0.149 0.000 2.226 57 I HA -0.331 3.839 4.170 0.001 0.000 0.245 57 I C 2.707 178.644 176.117 -0.300 0.000 1.100 57 I CA 1.370 62.570 61.300 -0.167 0.000 1.374 57 I CB -0.298 37.583 38.000 -0.199 0.000 1.057 57 I HN 0.256 nan 8.210 nan 0.000 0.413 58 K N 1.163 121.263 120.400 -0.501 0.000 2.002 58 K HA -0.186 4.134 4.320 0.001 0.000 0.209 58 K C 2.284 178.720 176.600 -0.274 0.000 1.048 58 K CA 2.099 58.089 56.287 -0.495 0.000 0.930 58 K CB -0.066 32.026 32.500 -0.679 0.000 0.714 58 K HN 0.343 nan 8.250 nan 0.000 0.438 59 S N 0.398 115.965 115.700 -0.222 0.000 2.423 59 S HA -0.167 4.303 4.470 0.001 0.000 0.231 59 S C 1.916 176.441 174.600 -0.125 0.000 1.014 59 S CA 1.243 59.335 58.200 -0.180 0.000 0.965 59 S CB -0.198 62.858 63.200 -0.241 0.000 0.785 59 S HN 0.454 nan 8.310 nan 0.000 0.495 60 E N 0.983 121.066 120.200 -0.196 0.000 2.028 60 E HA -0.115 4.236 4.350 0.001 0.000 0.191 60 E C 2.035 178.248 176.600 -0.645 0.000 0.988 60 E CA 0.983 57.194 56.400 -0.315 0.000 0.799 60 E CB -0.216 29.354 29.700 -0.217 0.000 0.755 60 E HN 0.418 nan 8.360 nan 0.000 0.447 61 L N 1.202 122.128 121.223 -0.494 0.000 2.079 61 L HA -0.167 4.173 4.340 0.001 0.000 0.210 61 L C 2.109 178.836 176.870 -0.240 0.000 1.081 61 L CA 1.473 56.087 54.840 -0.377 0.000 0.752 61 L CB -0.376 41.572 42.059 -0.185 0.000 0.896 61 L HN 0.235 nan 8.230 nan 0.000 0.433 62 L N -2.499 118.582 121.223 -0.236 0.000 2.056 62 L HA -0.218 4.122 4.340 0.001 0.000 0.207 62 L C 2.369 178.832 176.870 -0.678 0.000 1.078 62 L CA 1.447 56.075 54.840 -0.354 0.000 0.749 62 L CB -0.928 41.011 42.059 -0.200 0.000 0.901 62 L HN 0.465 nan 8.230 nan 0.000 0.433 63 W N 0.952 121.818 121.300 -0.724 0.000 2.321 63 W HA -0.268 4.392 4.660 0.001 0.000 0.306 63 W C 2.287 178.573 176.519 -0.387 0.000 1.217 63 W CA 1.488 58.381 57.345 -0.755 0.000 1.257 63 W CB -0.377 28.830 29.460 -0.421 0.000 1.145 63 W HN 0.013 nan 8.180 nan 0.000 0.509 64 F N 0.109 119.846 119.950 -0.355 0.000 2.113 64 F HA -0.148 4.379 4.527 0.001 0.000 0.297 64 F C 2.359 178.013 175.800 -0.244 0.000 1.103 64 F CA 1.205 58.910 58.000 -0.493 0.000 1.248 64 F CB -1.643 37.004 39.000 -0.587 0.000 0.999 64 F HN -0.161 nan 8.300 nan 0.000 0.475 65 L N -0.771 120.514 121.223 0.105 0.000 2.187 65 L HA -0.236 4.104 4.340 0.001 0.000 0.213 65 L C 2.055 179.039 176.870 0.190 0.000 1.100 65 L CA 1.100 56.095 54.840 0.259 0.000 0.765 65 L CB -0.745 41.478 42.059 0.273 0.000 0.904 65 L HN 0.206 nan 8.230 nan 0.000 0.437 66 H N -0.130 118.894 119.070 -0.075 0.000 2.547 66 H HA 0.163 4.719 4.556 0.001 0.000 0.266 66 H C 1.726 176.915 175.328 -0.233 0.000 0.988 66 H CA 0.171 56.115 56.048 -0.173 0.000 1.147 66 H CB -0.241 29.355 29.762 -0.276 0.000 1.365 66 H HN 0.331 nan 8.280 nan 0.000 0.589 67 G N 1.270 109.991 108.800 -0.132 0.000 2.203 67 G HA2 -0.297 3.663 3.960 0.001 0.000 0.263 67 G HA3 -0.297 3.663 3.960 0.001 0.000 0.263 67 G C -0.038 174.689 174.900 -0.289 0.000 1.012 67 G CA 0.619 45.600 45.100 -0.198 0.000 0.749 67 G HN 0.464 nan 8.290 nan 0.000 0.512 68 D N -0.459 119.699 120.400 -0.404 0.000 2.264 68 D HA 0.616 5.256 4.640 0.001 0.000 0.249 68 D C 1.572 177.361 176.300 -0.852 0.000 1.070 68 D CA 0.489 54.211 54.000 -0.464 0.000 0.912 68 D CB 1.037 41.641 40.800 -0.327 0.000 1.193 68 D HN 0.324 nan 8.370 nan 0.000 0.427 69 T N -0.552 113.720 114.554 -0.470 0.000 3.130 69 T HA 0.160 4.510 4.350 0.001 0.000 0.288 69 T C 0.369 175.170 174.700 0.168 0.000 0.936 69 T CA -0.633 61.209 62.100 -0.431 0.000 0.897 69 T CB -0.177 68.496 68.868 -0.327 0.000 1.178 69 T HN 0.246 nan 8.240 nan 0.000 0.543 70 N N 1.324 120.222 118.700 0.330 0.000 2.479 70 N HA 0.371 5.112 4.740 0.001 0.000 0.285 70 N C 0.831 176.628 175.510 0.478 0.000 1.075 70 N CA -0.431 52.824 53.050 0.342 0.000 0.967 70 N CB 1.257 39.861 38.487 0.195 0.000 1.137 70 N HN 0.177 nan 8.380 nan 0.000 0.472 71 I N 2.803 123.530 120.570 0.262 0.000 2.756 71 I HA -0.182 3.989 4.170 0.001 0.000 0.262 71 I C 2.481 178.572 176.117 -0.043 0.000 1.225 71 I CA 0.483 61.805 61.300 0.036 0.000 1.472 71 I CB -0.058 38.023 38.000 0.134 0.000 1.094 71 I HN 0.604 nan 8.210 nan 0.000 0.454 72 R N 0.904 121.427 120.500 0.038 0.000 2.103 72 R HA -0.274 4.066 4.340 0.001 0.000 0.242 72 R C 2.376 178.689 176.300 0.022 0.000 1.142 72 R CA 2.047 58.145 56.100 -0.003 0.000 0.960 72 R CB -0.514 29.802 30.300 0.027 0.000 0.858 72 R HN 0.293 nan 8.270 nan 0.000 0.439 73 F N 1.257 121.186 119.950 -0.036 0.000 2.095 73 F HA -0.212 4.315 4.527 0.001 0.000 0.298 73 F C 1.842 177.568 175.800 -0.123 0.000 1.104 73 F CA 1.680 59.674 58.000 -0.010 0.000 1.232 73 F CB -0.274 38.789 39.000 0.105 0.000 0.987 73 F HN 0.008 nan 8.300 nan 0.000 0.475 74 L N -0.157 120.908 121.223 -0.263 0.000 2.017 74 L HA -0.259 4.081 4.340 0.001 0.000 0.208 74 L C 2.521 179.188 176.870 -0.338 0.000 1.073 74 L CA 1.374 55.968 54.840 -0.410 0.000 0.745 74 L CB -0.881 40.836 42.059 -0.572 0.000 0.894 74 L HN 0.245 nan 8.230 nan 0.000 0.432 75 L N -0.762 120.267 121.223 -0.324 0.000 2.046 75 L HA -0.245 4.096 4.340 0.001 0.000 0.208 75 L C 2.653 179.366 176.870 -0.262 0.000 1.077 75 L CA 1.279 55.903 54.840 -0.360 0.000 0.747 75 L CB -0.611 41.276 42.059 -0.288 0.000 0.896 75 L HN 0.357 nan 8.230 nan 0.000 0.432 76 Q N -0.753 118.914 119.800 -0.221 0.000 2.297 76 Q HA -0.204 4.137 4.340 0.001 0.000 0.208 76 Q C 1.076 176.875 176.000 -0.334 0.000 0.981 76 Q CA 1.217 56.882 55.803 -0.230 0.000 0.876 76 Q CB -0.084 28.539 28.738 -0.191 0.000 0.921 76 Q HN 0.599 nan 8.270 nan 0.000 0.446 77 H N -0.747 118.088 119.070 -0.392 0.000 2.505 77 H HA 0.276 4.833 4.556 0.001 0.000 0.289 77 H C -0.147 175.039 175.328 -0.237 0.000 1.052 77 H CA -0.097 55.741 56.048 -0.349 0.000 1.156 77 H CB 0.349 29.822 29.762 -0.482 0.000 1.507 77 H HN 0.086 nan 8.280 nan 0.000 0.548 78 R N -0.380 120.033 120.500 -0.144 0.000 3.953 78 R HA -0.192 4.148 4.340 0.001 0.000 0.340 78 R C -0.338 175.939 176.300 -0.038 0.000 1.195 78 R CA 0.475 56.539 56.100 -0.060 0.000 0.929 78 R CB -1.556 28.737 30.300 -0.011 0.000 1.402 78 R HN 0.265 nan 8.270 nan 0.000 0.540 79 N N 0.538 119.136 118.700 -0.170 0.000 2.426 79 N HA 0.101 4.841 4.740 0.001 0.000 0.275 79 N C 0.030 175.383 175.510 -0.261 0.000 1.019 79 N CA 0.047 53.027 53.050 -0.117 0.000 0.941 79 N CB 0.638 39.047 38.487 -0.131 0.000 1.123 79 N HN 0.226 nan 8.380 nan 0.000 0.486 80 H N 3.746 122.819 119.070 0.006 0.000 2.767 80 H HA 0.216 4.772 4.556 0.001 0.000 0.260 80 H C 1.416 176.779 175.328 0.059 0.000 1.172 80 H CA -0.122 55.940 56.048 0.024 0.000 1.048 80 H CB 1.053 30.810 29.762 -0.008 0.000 1.697 80 H HN 0.514 nan 8.280 nan 0.000 0.606 81 I N -0.232 120.431 120.570 0.155 0.000 2.151 81 I HA -0.287 3.883 4.170 0.001 0.000 0.243 81 I C 1.353 177.502 176.117 0.053 0.000 1.080 81 I CA 1.876 63.214 61.300 0.064 0.000 1.339 81 I CB -0.109 37.903 38.000 0.020 0.000 1.039 81 I HN 0.268 nan 8.210 nan 0.000 0.409 82 W N 0.953 122.362 121.300 0.181 0.000 3.405 82 W HA 0.045 4.705 4.660 0.001 0.000 0.300 82 W C 1.675 178.406 176.519 0.354 0.000 1.286 82 W CA -0.142 57.422 57.345 0.366 0.000 1.762 82 W CB -0.595 29.032 29.460 0.279 0.000 1.087 82 W HN 0.105 nan 8.180 nan 0.000 0.703 83 D N 0.844 121.474 120.400 0.383 0.000 2.106 83 D HA -0.234 4.407 4.640 0.001 0.000 0.191 83 D C 1.829 178.298 176.300 0.281 0.000 0.997 83 D CA 1.972 56.172 54.000 0.333 0.000 0.834 83 D CB 0.084 41.036 40.800 0.254 0.000 0.956 83 D HN 0.214 nan 8.370 nan 0.000 0.448 84 E N -0.523 119.748 120.200 0.120 0.000 2.086 84 E HA -0.239 4.112 4.350 0.001 0.000 0.200 84 E C 2.153 178.822 176.600 0.114 0.000 1.012 84 E CA 1.285 57.713 56.400 0.046 0.000 0.812 84 E CB -0.309 29.251 29.700 -0.234 0.000 0.743 84 E HN 0.543 nan 8.360 nan 0.000 0.453 85 W N 0.720 122.217 121.300 0.328 0.000 2.338 85 W HA -0.169 4.492 4.660 0.001 0.000 0.304 85 W C 2.656 179.330 176.519 0.259 0.000 1.212 85 W CA 0.805 58.338 57.345 0.312 0.000 1.264 85 W CB -0.396 29.288 29.460 0.374 0.000 1.142 85 W HN 0.090 nan 8.180 nan 0.000 0.512 86 A N -0.419 122.684 122.820 0.471 0.000 1.929 86 A HA -0.134 4.186 4.320 0.001 0.000 0.216 86 A C 1.760 179.263 177.584 -0.135 0.000 1.176 86 A CA 1.210 53.438 52.037 0.318 0.000 0.628 86 A CB -1.210 18.119 19.000 0.548 0.000 0.816 86 A HN 0.348 nan 8.150 nan 0.000 0.444 87 F N 0.920 120.564 119.950 -0.510 0.000 2.095 87 F HA -0.192 4.335 4.527 0.001 0.000 0.298 87 F C 2.192 177.731 175.800 -0.434 0.000 1.104 87 F CA 2.258 59.745 58.000 -0.855 0.000 1.232 87 F CB -0.162 38.496 39.000 -0.571 0.000 0.987 87 F HN 0.418 nan 8.300 nan 0.000 0.475 88 E N 0.173 120.381 120.200 0.014 0.000 2.077 88 E HA -0.301 4.049 4.350 0.001 0.000 0.193 88 E C 2.203 178.805 176.600 0.004 0.000 0.989 88 E CA 1.436 57.903 56.400 0.112 0.000 0.800 88 E CB -0.139 29.789 29.700 0.380 0.000 0.746 88 E HN 0.344 nan 8.360 nan 0.000 0.452 89 K N 0.625 121.072 120.400 0.079 0.000 2.057 89 K HA -0.164 4.156 4.320 0.001 0.000 0.207 89 K C 1.866 178.539 176.600 0.122 0.000 1.049 89 K CA 1.636 58.004 56.287 0.135 0.000 0.931 89 K CB -0.482 32.147 32.500 0.215 0.000 0.714 89 K HN 0.413 nan 8.250 nan 0.000 0.440 90 W N 0.371 121.511 121.300 -0.266 0.000 2.355 90 W HA -0.225 4.436 4.660 0.001 0.000 0.309 90 W C 1.284 177.477 176.519 -0.543 0.000 1.206 90 W CA 1.294 58.334 57.345 -0.508 0.000 1.284 90 W CB -0.230 28.727 29.460 -0.839 0.000 1.145 90 W HN -0.115 nan 8.180 nan 0.000 0.502 91 V N 2.571 121.916 119.914 -0.948 0.000 2.407 91 V HA -0.321 3.799 4.120 0.001 0.000 0.248 91 V C 2.250 178.059 176.094 -0.474 0.000 1.055 91 V CA 2.687 64.281 62.300 -1.177 0.000 1.049 91 V CB -0.976 30.130 31.823 -1.195 0.000 0.662 91 V HN 0.231 nan 8.190 nan 0.000 0.455 92 K N 0.937 121.197 120.400 -0.233 0.000 2.525 92 K HA 0.054 4.374 4.320 0.001 0.000 0.192 92 K C 0.902 177.481 176.600 -0.035 0.000 1.029 92 K CA 0.607 56.852 56.287 -0.070 0.000 1.029 92 K CB -0.147 32.358 32.500 0.008 0.000 0.814 92 K HN 0.368 nan 8.250 nan 0.000 0.503 93 S N 0.218 115.870 115.700 -0.080 0.000 2.616 93 S HA 0.130 4.600 4.470 0.001 0.000 0.277 93 S C 0.111 174.677 174.600 -0.058 0.000 1.234 93 S CA -0.663 57.545 58.200 0.013 0.000 1.028 93 S CB 0.973 64.300 63.200 0.212 0.000 0.988 93 S HN 0.275 nan 8.310 nan 0.000 0.522 94 D N 1.682 122.096 120.400 0.023 0.000 2.158 94 D HA -0.107 4.533 4.640 0.001 0.000 0.197 94 D C 1.659 177.885 176.300 -0.123 0.000 0.995 94 D CA 1.104 55.115 54.000 0.018 0.000 0.846 94 D CB 0.024 40.876 40.800 0.087 0.000 0.941 94 D HN 0.580 nan 8.370 nan 0.000 0.456 95 E N -0.092 120.005 120.200 -0.171 0.000 2.150 95 E HA -0.148 4.203 4.350 0.001 0.000 0.193 95 E C 0.141 176.161 176.600 -0.967 0.000 0.985 95 E CA 0.152 56.297 56.400 -0.424 0.000 0.814 95 E CB -0.257 29.509 29.700 0.110 0.000 0.752 95 E HN 0.371 nan 8.360 nan 0.000 0.466 96 Y N 2.070 121.712 120.300 -1.097 0.000 2.691 96 Y HA -0.117 4.433 4.550 0.001 0.000 0.359 96 Y C -0.566 174.968 175.900 -0.610 0.000 1.292 96 Y CA 0.636 58.024 58.100 -1.186 0.000 1.822 96 Y CB -0.930 36.771 38.460 -1.264 0.000 1.481 96 Y HN -0.024 nan 8.280 nan 0.000 0.461 97 H N 4.065 122.758 119.070 -0.629 0.000 2.565 97 H HA 0.471 5.027 4.556 0.001 0.000 0.231 97 H C 0.631 175.604 175.328 -0.593 0.000 1.692 97 H CA -0.223 55.540 56.048 -0.475 0.000 1.269 97 H CB 0.265 29.898 29.762 -0.213 0.000 1.615 97 H HN 0.766 nan 8.280 nan 0.000 0.554 98 G N 1.321 109.553 108.800 -0.946 0.000 3.222 98 G HA2 0.404 4.364 3.960 0.001 0.000 0.263 98 G HA3 0.404 4.364 3.960 0.001 0.000 0.263 98 G C -2.351 172.351 174.900 -0.329 0.000 1.312 98 G CA -1.328 43.377 45.100 -0.657 0.000 0.934 98 G HN 0.167 nan 8.290 nan 0.000 0.577 99 P HA 0.220 nan 4.420 nan 0.000 0.286 99 P C -0.863 176.554 177.300 0.196 0.000 1.293 99 P CA -0.531 62.617 63.100 0.079 0.000 0.770 99 P CB 0.265 32.033 31.700 0.113 0.000 1.206 100 D N -0.138 120.408 120.400 0.244 0.000 2.401 100 D HA 0.035 4.675 4.640 0.001 0.000 0.254 100 D C 0.105 176.689 176.300 0.473 0.000 1.192 100 D CA 0.074 54.267 54.000 0.323 0.000 0.885 100 D CB 0.649 41.629 40.800 0.299 0.000 1.147 100 D HN 0.107 nan 8.370 nan 0.000 0.478 101 M N 0.871 120.730 119.600 0.431 0.000 2.251 101 M HA 0.020 4.500 4.480 0.001 0.000 0.308 101 M C -0.027 176.575 176.300 0.503 0.000 0.967 101 M CA 0.004 55.577 55.300 0.456 0.000 1.103 101 M CB 0.411 33.143 32.600 0.220 0.000 1.815 101 M HN 0.427 nan 8.290 nan 0.000 0.623 102 T N 0.195 114.950 114.554 0.336 0.000 2.738 102 T HA 0.166 4.516 4.350 0.001 0.000 0.277 102 T C 0.388 175.209 174.700 0.202 0.000 0.981 102 T CA 0.574 62.821 62.100 0.245 0.000 1.211 102 T CB 0.063 69.019 68.868 0.146 0.000 0.932 102 T HN 0.465 nan 8.240 nan 0.000 0.522 103 D N 1.507 121.976 120.400 0.114 0.000 3.108 103 D HA -0.193 4.447 4.640 0.001 0.000 0.214 103 D C 0.382 176.634 176.300 -0.081 0.000 1.098 103 D CA 0.945 54.898 54.000 -0.079 0.000 0.901 103 D CB -2.002 38.788 40.800 -0.017 0.000 1.091 103 D HN 0.657 nan 8.370 nan 0.000 0.435 104 F N -0.909 119.121 119.950 0.133 0.000 2.085 104 F HA -0.054 4.474 4.527 0.001 0.000 0.299 104 F C 2.294 177.965 175.800 -0.215 0.000 1.096 104 F CA 1.800 59.849 58.000 0.081 0.000 1.227 104 F CB -1.347 37.490 39.000 -0.271 0.000 0.983 104 F HN 0.058 nan 8.300 nan 0.000 0.482 105 G N -0.268 108.065 108.800 -0.779 0.000 2.524 105 G HA2 -0.307 3.653 3.960 0.001 0.000 0.215 105 G HA3 -0.307 3.653 3.960 0.001 0.000 0.215 105 G C 1.681 176.468 174.900 -0.188 0.000 1.239 105 G CA 1.121 45.941 45.100 -0.468 0.000 0.798 105 G HN 0.628 nan 8.290 nan 0.000 0.557 106 H N 0.859 119.763 119.070 -0.277 0.000 2.387 106 H HA -0.027 4.529 4.556 0.001 0.000 0.299 106 H C 2.857 178.115 175.328 -0.117 0.000 1.099 106 H CA 1.367 57.317 56.048 -0.164 0.000 1.315 106 H CB 0.135 29.806 29.762 -0.152 0.000 1.380 106 H HN 0.262 nan 8.280 nan 0.000 0.513 107 R N -0.207 120.206 120.500 -0.144 0.000 2.066 107 R HA -0.090 4.250 4.340 0.001 0.000 0.232 107 R C 2.731 178.961 176.300 -0.117 0.000 1.131 107 R CA 1.120 57.083 56.100 -0.228 0.000 0.955 107 R CB -0.342 29.721 30.300 -0.395 0.000 0.851 107 R HN 0.103 nan 8.270 nan 0.000 0.432 108 S N 0.583 116.322 115.700 0.065 0.000 2.423 108 S HA -0.189 4.282 4.470 0.001 0.000 0.238 108 S C 1.835 176.467 174.600 0.053 0.000 1.028 108 S CA 1.242 59.537 58.200 0.159 0.000 1.000 108 S CB -0.095 63.235 63.200 0.217 0.000 0.797 108 S HN 0.265 nan 8.310 nan 0.000 0.487 109 Q N 0.554 120.331 119.800 -0.039 0.000 2.045 109 Q HA -0.070 4.271 4.340 0.001 0.000 0.206 109 Q C 0.735 176.700 176.000 -0.059 0.000 0.991 109 Q CA 1.416 57.185 55.803 -0.058 0.000 0.851 109 Q CB -0.303 28.352 28.738 -0.138 0.000 0.911 109 Q HN 0.349 nan 8.270 nan 0.000 0.418 110 K N 2.395 122.730 120.400 -0.108 0.000 3.082 110 K HA 0.077 4.397 4.320 0.001 0.000 0.203 110 K C -1.037 175.515 176.600 -0.080 0.000 1.177 110 K CA -0.193 56.042 56.287 -0.087 0.000 1.041 110 K CB 0.300 32.733 32.500 -0.112 0.000 1.312 110 K HN 0.184 nan 8.250 nan 0.000 0.526 111 D N 0.885 121.267 120.400 -0.029 0.000 2.520 111 D HA -0.059 4.581 4.640 0.001 0.000 0.243 111 D C -1.304 174.997 176.300 0.002 0.000 1.160 111 D CA -0.741 53.268 54.000 0.015 0.000 0.877 111 D CB 1.226 42.092 40.800 0.110 0.000 1.150 111 D HN 0.164 nan 8.370 nan 0.000 0.494 112 P HA -0.047 nan 4.420 nan 0.000 0.231 112 P C 0.158 177.487 177.300 0.049 0.000 1.168 112 P CA 0.944 64.037 63.100 -0.011 0.000 0.779 112 P CB 0.406 32.073 31.700 -0.055 0.000 0.844 113 E N -4.775 115.496 120.200 0.118 0.000 1.669 113 E HA -0.018 4.333 4.350 0.001 0.000 0.205 113 E C 1.225 177.955 176.600 0.215 0.000 0.997 113 E CA -0.341 56.143 56.400 0.139 0.000 1.175 113 E CB -1.426 28.359 29.700 0.141 0.000 4.216 113 E HN -0.256 nan 8.360 nan 0.000 0.831 114 F N 2.766 122.734 119.950 0.031 0.000 2.060 114 F HA -0.337 4.190 4.527 0.001 0.000 0.293 114 F C 2.611 178.438 175.800 0.044 0.000 1.096 114 F CA 2.130 60.170 58.000 0.067 0.000 1.241 114 F CB -1.285 37.755 39.000 0.068 0.000 0.959 114 F HN 0.288 nan 8.300 nan 0.000 0.499 115 A N -0.123 122.755 122.820 0.097 0.000 1.906 115 A HA -0.376 3.945 4.320 0.001 0.000 0.236 115 A C 2.438 179.753 177.584 -0.447 0.000 1.793 115 A CA 3.597 55.477 52.037 -0.261 0.000 0.813 115 A CB -1.733 17.147 19.000 -0.200 0.000 0.841 115 A HN 0.600 nan 8.150 nan 0.000 0.491 116 A N -1.725 120.970 122.820 -0.208 0.000 1.877 116 A HA 0.046 4.366 4.320 0.001 0.000 0.216 116 A C 2.286 179.844 177.584 -0.043 0.000 1.186 116 A CA 2.268 54.234 52.037 -0.119 0.000 0.620 116 A CB -1.211 17.759 19.000 -0.050 0.000 0.822 116 A HN 0.750 nan 8.150 nan 0.000 0.443 117 V N -0.990 118.911 119.914 -0.022 0.000 2.231 117 V HA -0.342 3.778 4.120 0.001 0.000 0.250 117 V C 2.394 178.484 176.094 -0.007 0.000 1.058 117 V CA 2.508 64.797 62.300 -0.017 0.000 1.022 117 V CB -1.169 30.626 31.823 -0.047 0.000 0.640 117 V HN 0.728 nan 8.190 nan 0.000 0.445 118 Y N 1.438 121.613 120.300 -0.208 0.000 2.097 118 Y HA -0.285 4.265 4.550 0.001 0.000 0.282 118 Y C 2.642 178.552 175.900 0.016 0.000 1.152 118 Y CA 2.205 60.214 58.100 -0.152 0.000 1.136 118 Y CB -0.930 37.471 38.460 -0.098 0.000 0.975 118 Y HN 0.451 nan 8.280 nan 0.000 0.498 119 H N -0.529 118.325 119.070 -0.360 0.000 2.489 119 H HA -0.053 4.503 4.556 0.001 0.000 0.295 119 H C 2.016 177.184 175.328 -0.266 0.000 1.082 119 H CA 1.560 57.351 56.048 -0.428 0.000 1.295 119 H CB -0.204 29.435 29.762 -0.206 0.000 1.380 119 H HN 0.409 nan 8.280 nan 0.000 0.548 120 E N 0.276 120.464 120.200 -0.019 0.000 2.127 120 E HA -0.045 4.305 4.350 0.001 0.000 0.191 120 E C 1.956 178.590 176.600 0.057 0.000 0.964 120 E CA 0.415 56.822 56.400 0.011 0.000 0.832 120 E CB 0.219 29.937 29.700 0.030 0.000 0.790 120 E HN 0.235 nan 8.360 nan 0.000 0.465 121 E N 0.137 120.404 120.200 0.112 0.000 2.085 121 E HA -0.218 4.132 4.350 0.001 0.000 0.194 121 E C 1.946 178.771 176.600 0.375 0.000 0.994 121 E CA 1.263 57.845 56.400 0.303 0.000 0.801 121 E CB -0.328 29.645 29.700 0.455 0.000 0.743 121 E HN 0.273 nan 8.360 nan 0.000 0.453 122 M N 0.914 120.572 119.600 0.097 0.000 2.086 122 M HA -0.101 4.380 4.480 0.001 0.000 0.261 122 M C 2.091 178.451 176.300 0.100 0.000 1.067 122 M CA 1.876 57.162 55.300 -0.023 0.000 1.116 122 M CB -0.540 31.644 32.600 -0.693 0.000 1.348 122 M HN 0.045 nan 8.290 nan 0.000 0.407 123 A N 0.175 122.996 122.820 0.001 0.000 1.940 123 A HA -0.185 4.135 4.320 0.001 0.000 0.219 123 A C 2.136 179.755 177.584 0.060 0.000 1.176 123 A CA 1.797 53.844 52.037 0.017 0.000 0.631 123 A CB -0.655 18.338 19.000 -0.010 0.000 0.814 123 A HN 0.502 nan 8.150 nan 0.000 0.446 124 K N -1.052 119.409 120.400 0.101 0.000 2.002 124 K HA -0.124 4.197 4.320 0.001 0.000 0.209 124 K C 1.804 178.423 176.600 0.031 0.000 1.048 124 K CA 1.432 57.765 56.287 0.076 0.000 0.930 124 K CB -0.878 31.706 32.500 0.140 0.000 0.714 124 K HN 0.534 nan 8.250 nan 0.000 0.438 125 F N 3.317 123.279 119.950 0.018 0.000 2.065 125 F HA -0.268 4.260 4.527 0.001 0.000 0.298 125 F C 1.670 177.485 175.800 0.026 0.000 1.112 125 F CA 1.865 59.823 58.000 -0.070 0.000 1.212 125 F CB -0.414 38.606 39.000 0.034 0.000 0.975 125 F HN 0.043 nan 8.300 nan 0.000 0.476 126 D N 0.293 120.612 120.400 -0.135 0.000 2.092 126 D HA -0.227 4.413 4.640 0.001 0.000 0.193 126 D C 1.966 178.141 176.300 -0.209 0.000 0.994 126 D CA 1.828 55.705 54.000 -0.206 0.000 0.828 126 D CB -0.903 39.927 40.800 0.050 0.000 0.963 126 D HN 0.434 nan 8.370 nan 0.000 0.450 127 D N 0.122 120.462 120.400 -0.099 0.000 2.149 127 D HA -0.165 4.476 4.640 0.001 0.000 0.194 127 D C 2.020 178.283 176.300 -0.061 0.000 1.001 127 D CA 1.194 55.173 54.000 -0.034 0.000 0.849 127 D CB 0.123 40.937 40.800 0.024 0.000 0.939 127 D HN 0.078 nan 8.370 nan 0.000 0.449 128 R N -0.374 120.004 120.500 -0.204 0.000 2.066 128 R HA -0.048 4.292 4.340 0.001 0.000 0.232 128 R C 2.527 178.750 176.300 -0.129 0.000 1.131 128 R CA 1.110 57.035 56.100 -0.292 0.000 0.955 128 R CB -0.530 29.239 30.300 -0.886 0.000 0.851 128 R HN 0.133 nan 8.270 nan 0.000 0.432 129 V N 1.782 121.615 119.914 -0.135 0.000 2.380 129 V HA -0.252 3.868 4.120 0.001 0.000 0.251 129 V C 2.262 178.255 176.094 -0.168 0.000 1.063 129 V CA 1.682 63.907 62.300 -0.125 0.000 1.055 129 V CB -0.411 31.184 31.823 -0.381 0.000 0.657 129 V HN 0.311 nan 8.190 nan 0.000 0.455 130 L N -1.376 119.669 121.223 -0.297 0.000 2.217 130 L HA -0.118 4.222 4.340 0.001 0.000 0.211 130 L C 2.239 178.752 176.870 -0.596 0.000 1.107 130 L CA 1.547 56.100 54.840 -0.478 0.000 0.783 130 L CB -0.327 41.320 42.059 -0.687 0.000 0.919 130 L HN 0.500 nan 8.230 nan 0.000 0.442 131 H N -3.224 115.814 119.070 -0.054 0.000 2.373 131 H HA 0.076 4.633 4.556 0.001 0.000 0.290 131 H C 0.455 175.769 175.328 -0.024 0.000 0.989 131 H CA -0.341 55.681 56.048 -0.042 0.000 1.250 131 H CB 0.300 30.026 29.762 -0.060 0.000 1.477 131 H HN -0.038 nan 8.280 nan 0.000 0.551 132 D N 1.863 122.307 120.400 0.072 0.000 2.367 132 D HA -0.072 4.569 4.640 0.001 0.000 0.255 132 D C 0.897 177.260 176.300 0.104 0.000 1.300 132 D CA 0.094 54.136 54.000 0.070 0.000 0.959 132 D CB 0.122 40.936 40.800 0.023 0.000 1.064 132 D HN 0.212 nan 8.370 nan 0.000 0.509 133 D N 3.172 123.617 120.400 0.075 0.000 2.149 133 D HA -0.239 4.401 4.640 0.001 0.000 0.194 133 D C 1.495 177.840 176.300 0.075 0.000 1.001 133 D CA 1.393 55.430 54.000 0.062 0.000 0.849 133 D CB 0.273 41.102 40.800 0.047 0.000 0.939 133 D HN 0.543 nan 8.370 nan 0.000 0.449 134 A N -0.522 122.356 122.820 0.097 0.000 2.014 134 A HA -0.111 4.210 4.320 0.001 0.000 0.218 134 A C 2.036 179.704 177.584 0.139 0.000 1.163 134 A CA 0.581 52.676 52.037 0.097 0.000 0.652 134 A CB -0.761 18.299 19.000 0.100 0.000 0.808 134 A HN 0.309 nan 8.150 nan 0.000 0.449 135 F N 0.833 120.799 119.950 0.027 0.000 2.163 135 F HA 0.050 4.578 4.527 0.001 0.000 0.297 135 F C 2.500 178.323 175.800 0.038 0.000 1.094 135 F CA 0.839 58.880 58.000 0.068 0.000 1.290 135 F CB -0.393 38.603 39.000 -0.007 0.000 1.017 135 F HN 0.243 nan 8.300 nan 0.000 0.483 136 A N 0.411 123.286 122.820 0.092 0.000 1.877 136 A HA -0.105 4.216 4.320 0.001 0.000 0.216 136 A C 2.396 179.957 177.584 -0.037 0.000 1.186 136 A CA 1.851 53.883 52.037 -0.008 0.000 0.620 136 A CB -1.588 17.421 19.000 0.015 0.000 0.822 136 A HN 0.446 nan 8.150 nan 0.000 0.443 137 A N -0.968 121.837 122.820 -0.024 0.000 2.019 137 A HA -0.141 4.180 4.320 0.001 0.000 0.219 137 A C 2.092 179.610 177.584 -0.110 0.000 1.164 137 A CA 2.040 54.052 52.037 -0.042 0.000 0.644 137 A CB -0.303 18.684 19.000 -0.023 0.000 0.805 137 A HN 0.573 nan 8.150 nan 0.000 0.449 138 K N -2.173 118.102 120.400 -0.209 0.000 2.108 138 K HA 0.063 4.384 4.320 0.001 0.000 0.204 138 K C 1.256 177.528 176.600 -0.547 0.000 1.036 138 K CA 0.959 56.983 56.287 -0.438 0.000 0.965 138 K CB -0.027 32.091 32.500 -0.636 0.000 0.804 138 K HN 0.481 nan 8.250 nan 0.000 0.454 139 Y N -1.151 119.000 120.300 -0.248 0.000 2.449 139 Y HA 0.258 4.809 4.550 0.001 0.000 0.254 139 Y C 1.739 177.681 175.900 0.070 0.000 1.140 139 Y CA 0.222 58.249 58.100 -0.121 0.000 1.272 139 Y CB 0.705 38.997 38.460 -0.279 0.000 1.114 139 Y HN 0.166 nan 8.280 nan 0.000 0.525 140 G N -1.078 107.764 108.800 0.071 0.000 2.986 140 G HA2 -0.066 3.894 3.960 0.001 0.000 0.213 140 G HA3 -0.066 3.894 3.960 0.001 0.000 0.213 140 G C -0.319 174.670 174.900 0.149 0.000 1.156 140 G CA 0.013 45.191 45.100 0.131 0.000 0.763 140 G HN 0.091 nan 8.290 nan 0.000 0.547 141 D N 0.513 120.970 120.400 0.094 0.000 2.317 141 D HA 0.293 4.934 4.640 0.001 0.000 0.234 141 D C 1.489 177.846 176.300 0.094 0.000 1.112 141 D CA -0.480 53.569 54.000 0.081 0.000 0.840 141 D CB 1.291 42.100 40.800 0.014 0.000 1.078 141 D HN -0.013 nan 8.370 nan 0.000 0.486 142 L N 3.121 124.417 121.223 0.121 0.000 2.240 142 L HA 0.172 4.512 4.340 0.001 0.000 0.211 142 L C 1.863 178.730 176.870 -0.005 0.000 1.106 142 L CA 0.662 55.566 54.840 0.106 0.000 0.793 142 L CB -0.593 41.551 42.059 0.142 0.000 0.927 142 L HN 0.741 nan 8.230 nan 0.000 0.446 143 G N 0.420 109.181 108.800 -0.065 0.000 2.833 143 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 143 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 143 G C -0.068 174.707 174.900 -0.208 0.000 1.412 143 G CA -0.271 44.759 45.100 -0.116 0.000 0.986 143 G HN 0.071 nan 8.290 nan 0.000 0.556 144 L N 1.844 122.935 121.223 -0.220 0.000 2.454 144 L HA 0.524 4.865 4.340 0.001 0.000 0.284 144 L C 0.258 176.919 176.870 -0.349 0.000 1.139 144 L CA -0.337 54.324 54.840 -0.299 0.000 0.911 144 L CB 0.245 42.133 42.059 -0.285 0.000 1.262 144 L HN 0.460 nan 8.230 nan 0.000 0.453 145 V N 0.999 120.649 119.914 -0.440 0.000 3.167 145 V HA 0.235 4.355 4.120 0.001 0.000 0.310 145 V C 0.449 176.127 176.094 -0.693 0.000 1.207 145 V CA -0.751 61.193 62.300 -0.593 0.000 1.059 145 V CB 1.623 33.051 31.823 -0.658 0.000 1.079 145 V HN 0.350 nan 8.190 nan 0.000 0.446 146 Y N 1.750 121.579 120.300 -0.786 0.000 2.139 146 Y HA -0.221 4.329 4.550 0.001 0.000 0.282 146 Y C 2.433 177.660 175.900 -1.121 0.000 1.179 146 Y CA 2.417 59.816 58.100 -1.168 0.000 1.161 146 Y CB -0.963 36.242 38.460 -2.092 0.000 0.970 146 Y HN 0.825 nan 8.280 nan 0.000 0.511 147 G N -0.882 107.415 108.800 -0.839 0.000 2.440 147 G HA2 -0.290 3.670 3.960 0.001 0.000 0.218 147 G HA3 -0.290 3.670 3.960 0.001 0.000 0.218 147 G C 1.797 176.488 174.900 -0.347 0.000 1.154 147 G CA 1.545 46.305 45.100 -0.565 0.000 0.767 147 G HN 0.514 nan 8.290 nan 0.000 0.552 148 S N -0.311 115.163 115.700 -0.377 0.000 2.425 148 S HA 0.019 4.490 4.470 0.001 0.000 0.225 148 S C 2.146 176.654 174.600 -0.153 0.000 1.024 148 S CA 1.101 59.135 58.200 -0.278 0.000 0.951 148 S CB -0.129 62.861 63.200 -0.351 0.000 0.796 148 S HN 0.421 nan 8.310 nan 0.000 0.498 149 Q N 0.110 119.841 119.800 -0.115 0.000 2.079 149 Q HA 0.033 4.373 4.340 0.001 0.000 0.200 149 Q C 1.673 177.953 176.000 0.467 0.000 0.974 149 Q CA 1.671 57.574 55.803 0.167 0.000 0.840 149 Q CB -0.192 28.643 28.738 0.163 0.000 0.898 149 Q HN 0.655 nan 8.270 nan 0.000 0.430 150 W N 0.386 121.751 121.300 0.109 0.000 2.409 150 W HA 0.013 4.673 4.660 0.001 0.000 0.299 150 W C 1.409 177.973 176.519 0.076 0.000 1.203 150 W CA 0.767 58.190 57.345 0.130 0.000 1.298 150 W CB -0.146 29.404 29.460 0.149 0.000 1.127 150 W HN 0.080 nan 8.180 nan 0.000 0.528 151 R N -0.755 119.885 120.500 0.232 0.000 2.472 151 R HA 0.469 4.809 4.340 0.001 0.000 0.279 151 R C 0.286 176.603 176.300 0.028 0.000 0.953 151 R CA 0.462 56.613 56.100 0.085 0.000 1.088 151 R CB 0.541 30.832 30.300 -0.015 0.000 1.197 151 R HN -0.081 nan 8.270 nan 0.000 0.536 152 A N 0.611 123.454 122.820 0.038 0.000 3.455 152 A HA 0.065 4.386 4.320 0.001 0.000 0.225 152 A C -1.189 176.378 177.584 -0.029 0.000 1.052 152 A CA -0.619 51.414 52.037 -0.006 0.000 1.005 152 A CB -0.069 18.872 19.000 -0.097 0.000 1.318 152 A HN 0.376 nan 8.150 nan 0.000 0.639 153 W N 2.891 124.144 121.300 -0.078 0.000 2.397 153 W HA 0.168 4.829 4.660 0.001 0.000 0.327 153 W C -0.944 175.584 176.519 0.015 0.000 1.421 153 W CA 0.909 58.216 57.345 -0.063 0.000 1.288 153 W CB 0.262 29.720 29.460 -0.004 0.000 1.312 153 W HN 0.500 nan 8.180 nan 0.000 0.559 154 H N 4.084 123.009 119.070 -0.241 0.000 2.878 154 H HA 0.086 4.643 4.556 0.001 0.000 0.290 154 H C 0.748 176.042 175.328 -0.056 0.000 1.065 154 H CA 0.169 56.133 56.048 -0.141 0.000 1.477 154 H CB 0.424 30.064 29.762 -0.203 0.000 1.484 154 H HN 0.193 nan 8.280 nan 0.000 0.504 155 T N -0.703 113.973 114.554 0.202 0.000 2.874 155 T HA 0.125 4.476 4.350 0.001 0.000 0.281 155 T C 1.566 176.311 174.700 0.075 0.000 0.994 155 T CA -0.338 61.871 62.100 0.181 0.000 1.015 155 T CB 0.964 69.933 68.868 0.169 0.000 1.028 155 T HN 0.474 nan 8.240 nan 0.000 0.523 156 S N 0.047 115.791 115.700 0.072 0.000 2.500 156 S HA -0.056 4.414 4.470 0.001 0.000 0.239 156 S C 1.097 175.703 174.600 0.010 0.000 0.989 156 S CA 0.236 58.454 58.200 0.030 0.000 0.951 156 S CB -0.410 62.814 63.200 0.039 0.000 0.759 156 S HN 0.638 nan 8.310 nan 0.000 0.523 157 K N 0.929 121.339 120.400 0.017 0.000 2.493 157 K HA 0.343 4.664 4.320 0.001 0.000 0.207 157 K C 1.198 177.787 176.600 -0.018 0.000 1.033 157 K CA 0.268 56.557 56.287 0.002 0.000 1.161 157 K CB -0.351 32.158 32.500 0.015 0.000 0.873 157 K HN 0.472 nan 8.250 nan 0.000 0.491 158 G N 1.741 110.513 108.800 -0.047 0.000 2.187 158 G HA2 -0.304 3.657 3.960 0.001 0.000 0.261 158 G HA3 -0.304 3.657 3.960 0.001 0.000 0.261 158 G C 0.122 174.974 174.900 -0.080 0.000 1.000 158 G CA 0.923 45.963 45.100 -0.101 0.000 0.718 158 G HN 0.413 nan 8.290 nan 0.000 0.519 159 D N -1.072 119.320 120.400 -0.014 0.000 2.539 159 D HA 0.764 5.404 4.640 0.001 0.000 0.276 159 D C 0.228 176.587 176.300 0.098 0.000 1.206 159 D CA 0.145 54.162 54.000 0.027 0.000 1.081 159 D CB 1.375 42.198 40.800 0.039 0.000 1.142 159 D HN -0.020 nan 8.370 nan 0.000 0.595 160 T N 0.217 114.842 114.554 0.118 0.000 2.952 160 T HA 0.540 4.890 4.350 0.001 0.000 0.305 160 T C -0.792 173.987 174.700 0.131 0.000 1.064 160 T CA -0.497 61.707 62.100 0.174 0.000 1.008 160 T CB 0.551 69.518 68.868 0.165 0.000 1.078 160 T HN 0.177 nan 8.240 nan 0.000 0.459 161 I N 2.799 123.471 120.570 0.170 0.000 2.404 161 I HA 0.350 4.520 4.170 0.001 0.000 0.293 161 I C -0.286 175.894 176.117 0.105 0.000 0.992 161 I CA -0.771 60.602 61.300 0.121 0.000 1.149 161 I CB 1.783 39.849 38.000 0.111 0.000 1.315 161 I HN 0.490 nan 8.210 nan 0.000 0.446 162 D N 5.808 126.241 120.400 0.055 0.000 2.639 162 D HA 0.119 4.760 4.640 0.001 0.000 0.233 162 D C 1.093 177.423 176.300 0.049 0.000 1.161 162 D CA -0.011 54.013 54.000 0.040 0.000 1.003 162 D CB 0.538 41.335 40.800 -0.005 0.000 1.034 162 D HN 0.470 nan 8.370 nan 0.000 0.514 163 Q N 0.757 120.591 119.800 0.056 0.000 2.029 163 Q HA -0.230 4.110 4.340 0.001 0.000 0.209 163 Q C 1.638 177.658 176.000 0.034 0.000 0.999 163 Q CA 1.213 57.018 55.803 0.004 0.000 0.857 163 Q CB -0.044 28.674 28.738 -0.035 0.000 0.926 163 Q HN 0.402 nan 8.270 nan 0.000 0.415 164 L N 0.604 121.890 121.223 0.105 0.000 2.042 164 L HA -0.104 4.237 4.340 0.001 0.000 0.210 164 L C 2.164 179.169 176.870 0.225 0.000 1.076 164 L CA 2.407 57.355 54.840 0.179 0.000 0.749 164 L CB -1.273 40.980 42.059 0.324 0.000 0.893 164 L HN 0.245 nan 8.230 nan 0.000 0.432 165 G N -1.154 107.783 108.800 0.228 0.000 2.446 165 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 165 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 165 G C 1.270 176.241 174.900 0.119 0.000 1.168 165 G CA 0.877 46.126 45.100 0.248 0.000 0.771 165 G HN 0.434 nan 8.290 nan 0.000 0.551 166 D N 0.283 120.721 120.400 0.063 0.000 2.097 166 D HA -0.091 4.550 4.640 0.001 0.000 0.195 166 D C 2.791 179.092 176.300 0.002 0.000 0.989 166 D CA 0.836 54.850 54.000 0.023 0.000 0.827 166 D CB -0.671 40.133 40.800 0.006 0.000 0.966 166 D HN 0.192 nan 8.370 nan 0.000 0.456 167 V N 1.376 121.289 119.914 -0.001 0.000 2.392 167 V HA -0.227 3.894 4.120 0.001 0.000 0.249 167 V C 2.526 178.558 176.094 -0.103 0.000 1.059 167 V CA 1.123 63.404 62.300 -0.031 0.000 1.051 167 V CB -0.392 31.437 31.823 0.011 0.000 0.658 167 V HN 0.202 nan 8.190 nan 0.000 0.455 168 I N -0.130 120.382 120.570 -0.096 0.000 2.226 168 I HA -0.245 3.925 4.170 0.001 0.000 0.245 168 I C 2.607 178.645 176.117 -0.132 0.000 1.100 168 I CA 1.751 62.954 61.300 -0.163 0.000 1.374 168 I CB -0.275 37.648 38.000 -0.130 0.000 1.057 168 I HN 0.343 nan 8.210 nan 0.000 0.413 169 E N 0.844 121.000 120.200 -0.073 0.000 2.072 169 E HA -0.241 4.109 4.350 0.001 0.000 0.191 169 E C 2.174 178.711 176.600 -0.106 0.000 0.985 169 E CA 1.351 57.703 56.400 -0.079 0.000 0.801 169 E CB -0.064 29.611 29.700 -0.042 0.000 0.750 169 E HN 0.336 nan 8.360 nan 0.000 0.452 170 Q N -0.034 119.721 119.800 -0.075 0.000 2.045 170 Q HA -0.206 4.135 4.340 0.001 0.000 0.206 170 Q C 2.324 178.270 176.000 -0.090 0.000 0.991 170 Q CA 1.977 57.752 55.803 -0.046 0.000 0.851 170 Q CB -0.276 28.460 28.738 -0.003 0.000 0.911 170 Q HN 0.413 nan 8.270 nan 0.000 0.418 171 I N 0.660 121.150 120.570 -0.133 0.000 2.185 171 I HA -0.366 3.804 4.170 0.001 0.000 0.246 171 I C 2.213 178.219 176.117 -0.186 0.000 1.088 171 I CA 1.508 62.703 61.300 -0.175 0.000 1.347 171 I CB -0.274 37.569 38.000 -0.262 0.000 1.041 171 I HN 0.205 nan 8.210 nan 0.000 0.415 172 K N 0.118 120.408 120.400 -0.183 0.000 2.025 172 K HA -0.131 4.189 4.320 0.001 0.000 0.207 172 K C 2.017 178.489 176.600 -0.212 0.000 1.049 172 K CA 2.045 58.222 56.287 -0.184 0.000 0.933 172 K CB -0.320 32.084 32.500 -0.162 0.000 0.714 172 K HN 0.479 nan 8.250 nan 0.000 0.438 173 T N -2.013 112.381 114.554 -0.268 0.000 3.057 173 T HA 0.022 4.372 4.350 0.001 0.000 0.254 173 T C 0.465 174.804 174.700 -0.601 0.000 1.094 173 T CA 0.291 62.130 62.100 -0.435 0.000 1.088 173 T CB 0.125 68.663 68.868 -0.550 0.000 0.934 173 T HN 0.079 nan 8.240 nan 0.000 0.497 174 H N 0.937 119.940 119.070 -0.112 0.000 2.643 174 H HA 0.277 4.833 4.556 0.001 0.000 0.229 174 H C -2.295 172.939 175.328 -0.156 0.000 1.410 174 H CA -2.017 53.968 56.048 -0.106 0.000 1.458 174 H CB 1.244 30.972 29.762 -0.055 0.000 1.792 174 H HN 0.195 nan 8.280 nan 0.000 0.563 175 P HA -0.135 nan 4.420 nan 0.000 0.220 175 P C 0.589 177.708 177.300 -0.302 0.000 1.148 175 P CA 1.048 63.955 63.100 -0.322 0.000 0.803 175 P CB 0.254 31.638 31.700 -0.527 0.000 0.782 176 Y N -0.040 120.234 120.300 -0.045 0.000 2.462 176 Y HA 0.243 4.794 4.550 0.001 0.000 0.293 176 Y C 1.653 177.529 175.900 -0.039 0.000 1.195 176 Y CA -0.791 57.262 58.100 -0.078 0.000 1.276 176 Y CB -0.935 37.489 38.460 -0.061 0.000 1.082 176 Y HN -0.071 nan 8.280 nan 0.000 0.514 177 S N 0.715 116.471 115.700 0.094 0.000 2.593 177 S HA 0.248 4.718 4.470 0.001 0.000 0.269 177 S C 1.067 175.723 174.600 0.093 0.000 1.334 177 S CA -0.427 57.815 58.200 0.070 0.000 1.015 177 S CB 0.663 63.893 63.200 0.049 0.000 0.912 177 S HN 0.525 nan 8.310 nan 0.000 0.541 178 R N 1.413 121.959 120.500 0.077 0.000 2.577 178 R HA 0.288 4.628 4.340 0.001 0.000 0.344 178 R C 0.525 176.857 176.300 0.053 0.000 1.037 178 R CA -0.084 56.073 56.100 0.095 0.000 1.102 178 R CB 0.385 30.733 30.300 0.080 0.000 1.313 178 R HN 0.479 nan 8.270 nan 0.000 0.561 179 R N 0.619 121.142 120.500 0.038 0.000 2.613 179 R HA 0.252 4.592 4.340 0.001 0.000 0.361 179 R C -0.249 176.060 176.300 0.015 0.000 1.072 179 R CA -0.159 55.946 56.100 0.009 0.000 1.089 179 R CB 0.559 30.853 30.300 -0.011 0.000 1.343 179 R HN 0.020 nan 8.270 nan 0.000 0.571 180 L N 2.102 123.362 121.223 0.062 0.000 2.437 180 L HA 0.319 4.659 4.340 0.001 0.000 0.243 180 L C -0.265 176.660 176.870 0.093 0.000 1.346 180 L CA 0.331 55.233 54.840 0.103 0.000 1.233 180 L CB -0.330 41.840 42.059 0.186 0.000 1.436 180 L HN 0.071 nan 8.230 nan 0.000 0.416 181 I N 0.725 121.278 120.570 -0.029 0.000 2.509 181 I HA 0.438 4.609 4.170 0.001 0.000 0.293 181 I C -0.445 175.512 176.117 -0.266 0.000 1.020 181 I CA -0.812 60.397 61.300 -0.152 0.000 1.088 181 I CB 2.637 40.556 38.000 -0.135 0.000 1.267 181 I HN -0.073 nan 8.210 nan 0.000 0.430 182 V N 4.356 123.952 119.914 -0.529 0.000 2.495 182 V HA 0.442 4.563 4.120 0.001 0.000 0.298 182 V C -0.211 175.581 176.094 -0.504 0.000 1.031 182 V CA -0.449 61.484 62.300 -0.612 0.000 0.871 182 V CB 1.881 33.049 31.823 -1.091 0.000 0.988 182 V HN 0.763 nan 8.190 nan 0.000 0.432 183 S N 2.843 118.398 115.700 -0.242 0.000 2.532 183 S HA 0.703 5.173 4.470 0.001 0.000 0.299 183 S C 0.550 175.343 174.600 0.322 0.000 1.105 183 S CA 0.182 58.374 58.200 -0.012 0.000 1.018 183 S CB 1.820 64.958 63.200 -0.103 0.000 1.021 183 S HN 0.985 nan 8.310 nan 0.000 0.483 184 A N 4.642 127.774 122.820 0.521 0.000 2.308 184 A HA 0.269 4.589 4.320 0.001 0.000 0.217 184 A C 0.252 178.187 177.584 0.585 0.000 1.216 184 A CA -0.437 51.980 52.037 0.634 0.000 0.864 184 A CB 0.076 19.499 19.000 0.706 0.000 0.902 184 A HN 0.813 nan 8.150 nan 0.000 0.499 185 W N 1.529 123.058 121.300 0.383 0.000 2.316 185 W HA 0.406 5.066 4.660 0.001 0.000 0.308 185 W C -1.117 175.656 176.519 0.424 0.000 1.106 185 W CA -0.642 56.883 57.345 0.299 0.000 1.262 185 W CB 0.811 30.397 29.460 0.210 0.000 1.233 185 W HN 0.154 nan 8.180 nan 0.000 0.447 186 N N 7.106 125.729 118.700 -0.127 0.000 2.483 186 N HA 0.264 5.005 4.740 0.001 0.000 0.267 186 N C -1.947 173.385 175.510 -0.298 0.000 0.998 186 N CA -2.017 50.972 53.050 -0.101 0.000 0.918 186 N CB 2.137 40.342 38.487 -0.470 0.000 1.215 186 N HN 0.079 nan 8.380 nan 0.000 0.500 187 P HA -0.129 nan 4.420 nan 0.000 0.218 187 P C 0.899 178.144 177.300 -0.091 0.000 1.146 187 P CA 1.017 64.093 63.100 -0.040 0.000 0.813 187 P CB 0.526 32.288 31.700 0.105 0.000 0.778 188 E N -0.539 119.600 120.200 -0.102 0.000 2.107 188 E HA -0.169 4.181 4.350 0.001 0.000 0.191 188 E C 1.040 177.545 176.600 -0.159 0.000 0.982 188 E CA 1.082 57.418 56.400 -0.107 0.000 0.809 188 E CB -0.120 29.521 29.700 -0.097 0.000 0.756 188 E HN 0.166 nan 8.360 nan 0.000 0.459 189 D N 0.019 120.272 120.400 -0.245 0.000 2.262 189 D HA -0.095 4.545 4.640 0.001 0.000 0.212 189 D C 2.167 178.304 176.300 -0.271 0.000 0.964 189 D CA 1.201 55.046 54.000 -0.259 0.000 0.875 189 D CB -0.051 40.554 40.800 -0.325 0.000 0.996 189 D HN 0.251 nan 8.370 nan 0.000 0.497 190 V N 0.259 119.942 119.914 -0.384 0.000 2.380 190 V HA -0.141 3.979 4.120 0.001 0.000 0.251 190 V C -0.630 175.357 176.094 -0.179 0.000 1.063 190 V CA 1.300 63.368 62.300 -0.387 0.000 1.055 190 V CB -2.452 28.957 31.823 -0.690 0.000 0.657 190 V HN 0.102 nan 8.190 nan 0.000 0.455 191 P HA -0.059 nan 4.420 nan 0.000 0.225 191 P C 1.064 178.337 177.300 -0.044 0.000 1.148 191 P CA 2.185 65.254 63.100 -0.052 0.000 0.779 191 P CB -0.353 31.325 31.700 -0.036 0.000 0.780 192 T N -5.334 109.178 114.554 -0.070 0.000 3.442 192 T HA 0.426 4.777 4.350 0.001 0.000 0.295 192 T C 0.155 174.820 174.700 -0.059 0.000 1.007 192 T CA -0.426 61.646 62.100 -0.047 0.000 0.962 192 T CB -0.555 68.288 68.868 -0.043 0.000 1.187 192 T HN -0.135 nan 8.240 nan 0.000 0.490 193 M N 0.975 120.527 119.600 -0.081 0.000 2.478 193 M HA 0.686 5.167 4.480 0.001 0.000 0.327 193 M C 1.570 177.844 176.300 -0.043 0.000 1.187 193 M CA -0.760 54.482 55.300 -0.096 0.000 1.022 193 M CB 1.719 34.216 32.600 -0.171 0.000 1.629 193 M HN 0.269 nan 8.290 nan 0.000 0.461 194 A N 2.525 125.322 122.820 -0.038 0.000 1.873 194 A HA 0.051 4.371 4.320 0.001 0.000 0.215 194 A C 0.535 178.104 177.584 -0.024 0.000 1.186 194 A CA 1.360 53.422 52.037 0.040 0.000 0.616 194 A CB 0.117 19.173 19.000 0.094 0.000 0.823 194 A HN 0.578 nan 8.150 nan 0.000 0.442 195 L N 0.192 121.296 121.223 -0.197 0.000 2.529 195 L HA 0.459 4.800 4.340 0.001 0.000 0.258 195 L C -2.905 173.905 176.870 -0.099 0.000 1.032 195 L CA -1.843 52.906 54.840 -0.153 0.000 0.899 195 L CB 1.534 43.369 42.059 -0.373 0.000 1.174 195 L HN -0.088 nan 8.230 nan 0.000 0.458 196 P HA 0.181 nan 4.420 nan 0.000 0.266 196 P C -2.486 174.935 177.300 0.202 0.000 1.195 196 P CA -0.714 62.385 63.100 -0.001 0.000 0.768 196 P CB -0.148 31.588 31.700 0.060 0.000 0.838 197 P HA -0.085 nan 4.420 nan 0.000 0.255 197 P C 0.372 177.965 177.300 0.488 0.000 1.173 197 P CA 0.445 63.757 63.100 0.354 0.000 0.780 197 P CB -0.151 31.787 31.700 0.397 0.000 0.758 198 C N 1.970 121.505 119.300 0.392 0.000 2.450 198 C HA -0.088 4.373 4.460 0.001 0.000 0.279 198 C C 1.179 176.233 174.990 0.108 0.000 1.335 198 C CA 0.714 59.844 59.018 0.187 0.000 1.749 198 C CB -1.645 26.116 27.740 0.034 0.000 1.963 198 C HN 0.649 nan 8.230 nan 0.000 0.501 199 H N 0.655 120.011 119.070 0.476 0.000 2.820 199 H HA 0.145 4.702 4.556 0.001 0.000 0.248 199 H C 1.348 176.956 175.328 0.468 0.000 1.714 199 H CA -0.073 56.186 56.048 0.352 0.000 1.334 199 H CB 0.072 30.025 29.762 0.317 0.000 1.693 199 H HN 0.219 nan 8.280 nan 0.000 0.548 200 T N 1.345 116.156 114.554 0.429 0.000 2.759 200 T HA -0.128 4.222 4.350 0.001 0.000 0.269 200 T C 0.661 175.604 174.700 0.405 0.000 1.042 200 T CA 1.142 63.501 62.100 0.432 0.000 1.140 200 T CB 0.105 69.134 68.868 0.269 0.000 0.864 200 T HN 0.447 nan 8.240 nan 0.000 0.455 201 L N -0.218 121.205 121.223 0.334 0.000 2.789 201 L HA 0.518 4.859 4.340 0.001 0.000 0.258 201 L C -2.260 174.716 176.870 0.177 0.000 0.966 201 L CA -1.382 53.580 54.840 0.202 0.000 0.916 201 L CB 1.430 43.537 42.059 0.080 0.000 1.475 201 L HN 0.281 nan 8.230 nan 0.000 0.418 202 Y N 1.105 121.353 120.300 -0.087 0.000 2.504 202 Y HA 0.710 5.261 4.550 0.001 0.000 0.344 202 Y C -1.192 174.568 175.900 -0.233 0.000 1.023 202 Y CA -0.821 57.155 58.100 -0.206 0.000 1.020 202 Y CB 1.456 39.722 38.460 -0.323 0.000 1.282 202 Y HN 0.794 nan 8.280 nan 0.000 0.454 203 Q N 2.717 122.463 119.800 -0.090 0.000 2.342 203 Q HA 0.576 4.916 4.340 0.001 0.000 0.267 203 Q C -2.019 173.923 176.000 -0.097 0.000 1.038 203 Q CA -0.785 54.965 55.803 -0.088 0.000 0.832 203 Q CB 1.585 30.306 28.738 -0.029 0.000 1.323 203 Q HN 0.754 nan 8.270 nan 0.000 0.448 204 F N 2.146 122.161 119.950 0.108 0.000 2.440 204 F HA 0.520 5.047 4.527 0.001 0.000 0.328 204 F C -0.708 175.211 175.800 0.198 0.000 1.070 204 F CA -0.337 57.746 58.000 0.139 0.000 1.011 204 F CB 1.305 40.359 39.000 0.089 0.000 1.226 204 F HN 0.515 nan 8.300 nan 0.000 0.491 205 Y N 0.960 121.425 120.300 0.275 0.000 2.482 205 Y HA 0.661 5.212 4.550 0.001 0.000 0.334 205 Y C -1.997 173.990 175.900 0.145 0.000 1.091 205 Y CA -1.022 57.177 58.100 0.164 0.000 1.027 205 Y CB 1.499 40.027 38.460 0.114 0.000 1.306 205 Y HN 0.327 nan 8.280 nan 0.000 0.446 206 V N 5.819 125.546 119.914 -0.310 0.000 2.540 206 V HA 0.592 4.712 4.120 0.001 0.000 0.302 206 V C -1.022 174.848 176.094 -0.373 0.000 1.035 206 V CA -0.686 61.469 62.300 -0.242 0.000 0.873 206 V CB 1.749 33.442 31.823 -0.218 0.000 0.992 206 V HN 0.778 nan 8.190 nan 0.000 0.428 207 N N 2.036 120.652 118.700 -0.139 0.000 2.504 207 N HA 0.288 5.028 4.740 0.001 0.000 0.268 207 N C -0.834 174.720 175.510 0.074 0.000 1.184 207 N CA -0.361 52.689 53.050 -0.001 0.000 0.875 207 N CB 1.994 40.477 38.487 -0.006 0.000 1.630 207 N HN 0.697 nan 8.380 nan 0.000 0.486 208 D N 2.016 122.479 120.400 0.105 0.000 2.737 208 D HA -0.171 4.470 4.640 0.001 0.000 0.233 208 D C 0.670 177.003 176.300 0.056 0.000 1.155 208 D CA 1.623 55.670 54.000 0.079 0.000 0.667 208 D CB -1.341 39.501 40.800 0.070 0.000 1.060 208 D HN 1.059 nan 8.370 nan 0.000 0.427 209 G N -0.388 108.436 108.800 0.039 0.000 2.203 209 G HA2 -0.370 3.590 3.960 0.001 0.000 0.263 209 G HA3 -0.370 3.590 3.960 0.001 0.000 0.263 209 G C 0.193 175.100 174.900 0.011 0.000 1.012 209 G CA 1.032 46.135 45.100 0.006 0.000 0.749 209 G HN 0.515 nan 8.290 nan 0.000 0.512 210 K N -1.041 119.376 120.400 0.027 0.000 2.318 210 K HA 0.729 5.049 4.320 0.001 0.000 0.249 210 K C -0.631 176.001 176.600 0.054 0.000 0.942 210 K CA -1.087 55.227 56.287 0.045 0.000 0.808 210 K CB 2.210 34.754 32.500 0.074 0.000 1.189 210 K HN 0.102 nan 8.250 nan 0.000 0.428 211 L N 1.106 122.367 121.223 0.064 0.000 2.307 211 L HA 0.467 4.808 4.340 0.001 0.000 0.284 211 L C -0.976 176.004 176.870 0.184 0.000 1.023 211 L CA 0.305 55.212 54.840 0.111 0.000 0.810 211 L CB 1.740 43.844 42.059 0.076 0.000 1.231 211 L HN 0.532 nan 8.230 nan 0.000 0.423 212 S N 4.790 120.658 115.700 0.280 0.000 2.600 212 S HA 0.773 5.243 4.470 0.001 0.000 0.300 212 S C -1.277 173.491 174.600 0.281 0.000 1.087 212 S CA -0.603 57.757 58.200 0.267 0.000 0.965 212 S CB 1.837 65.201 63.200 0.273 0.000 1.089 212 S HN 0.696 nan 8.310 nan 0.000 0.496 213 L N 2.193 123.526 121.223 0.183 0.000 2.455 213 L HA 0.592 4.933 4.340 0.001 0.000 0.264 213 L C -1.279 175.615 176.870 0.041 0.000 0.968 213 L CA -0.375 54.490 54.840 0.042 0.000 0.827 213 L CB 1.974 44.002 42.059 -0.053 0.000 1.317 213 L HN 0.737 nan 8.230 nan 0.000 0.407 214 Q N 3.848 123.615 119.800 -0.053 0.000 2.340 214 Q HA 0.565 4.906 4.340 0.001 0.000 0.268 214 Q C -1.911 174.038 176.000 -0.086 0.000 1.031 214 Q CA -0.722 55.022 55.803 -0.098 0.000 0.804 214 Q CB 2.228 30.906 28.738 -0.101 0.000 1.286 214 Q HN 0.655 nan 8.270 nan 0.000 0.448 215 L N 4.179 125.315 121.223 -0.145 0.000 2.334 215 L HA 0.514 4.854 4.340 0.001 0.000 0.276 215 L C -1.966 174.839 176.870 -0.108 0.000 1.014 215 L CA -0.558 54.176 54.840 -0.178 0.000 0.815 215 L CB 1.525 43.332 42.059 -0.420 0.000 1.268 215 L HN 0.748 nan 8.230 nan 0.000 0.428 216 Y N 3.927 124.152 120.300 -0.126 0.000 2.402 216 Y HA 0.443 4.994 4.550 0.001 0.000 0.332 216 Y C -0.501 175.357 175.900 -0.071 0.000 0.960 216 Y CA -0.275 57.758 58.100 -0.112 0.000 1.228 216 Y CB 0.942 39.348 38.460 -0.089 0.000 1.120 216 Y HN 0.732 nan 8.280 nan 0.000 0.491 217 Q N 6.835 126.296 119.800 -0.564 0.000 2.398 217 Q HA 0.233 4.573 4.340 0.001 0.000 0.251 217 Q C 1.092 176.847 176.000 -0.407 0.000 0.999 217 Q CA -0.583 55.020 55.803 -0.334 0.000 0.874 217 Q CB 0.746 29.359 28.738 -0.208 0.000 1.215 217 Q HN 0.979 nan 8.270 nan 0.000 0.470 218 R N 1.419 121.795 120.500 -0.206 0.000 2.117 218 R HA -0.054 4.287 4.340 0.001 0.000 0.243 218 R C 0.362 176.701 176.300 0.066 0.000 1.143 218 R CA 1.203 57.270 56.100 -0.054 0.000 0.968 218 R CB 0.064 30.383 30.300 0.033 0.000 0.863 218 R HN 0.313 nan 8.270 nan 0.000 0.444 219 S N -0.772 114.993 115.700 0.110 0.000 2.546 219 S HA 0.692 5.162 4.470 0.001 0.000 0.272 219 S C -1.718 173.016 174.600 0.224 0.000 1.140 219 S CA -0.273 58.060 58.200 0.221 0.000 0.920 219 S CB 2.072 65.418 63.200 0.242 0.000 1.083 219 S HN 0.516 nan 8.310 nan 0.000 0.476 220 A N 2.627 125.576 122.820 0.215 0.000 2.549 220 A HA 0.645 4.966 4.320 0.001 0.000 0.297 220 A C -1.659 175.672 177.584 -0.422 0.000 1.061 220 A CA -0.608 51.470 52.037 0.069 0.000 0.690 220 A CB 1.707 20.901 19.000 0.323 0.000 1.287 220 A HN 0.726 nan 8.150 nan 0.000 0.402 221 D N 2.863 123.137 120.400 -0.210 0.000 2.428 221 D HA 0.250 4.890 4.640 0.001 0.000 0.221 221 D C 1.079 177.405 176.300 0.043 0.000 1.123 221 D CA -0.536 53.359 54.000 -0.176 0.000 0.869 221 D CB 0.268 41.173 40.800 0.175 0.000 1.032 221 D HN 0.280 nan 8.370 nan 0.000 0.506 222 I N 3.389 123.944 120.570 -0.025 0.000 2.145 222 I HA -0.271 3.899 4.170 0.001 0.000 0.244 222 I C 1.866 178.213 176.117 0.383 0.000 1.075 222 I CA 1.073 62.434 61.300 0.101 0.000 1.332 222 I CB -0.992 36.982 38.000 -0.043 0.000 1.033 222 I HN 0.401 nan 8.210 nan 0.000 0.410 223 F N 1.481 121.578 119.950 0.245 0.000 2.037 223 F HA -0.123 4.404 4.527 0.001 0.000 0.291 223 F C 2.413 178.365 175.800 0.254 0.000 1.137 223 F CA 1.652 59.827 58.000 0.291 0.000 1.178 223 F CB -0.603 38.573 39.000 0.294 0.000 0.995 223 F HN -0.132 nan 8.300 nan 0.000 0.472 224 L N -0.821 120.478 121.223 0.127 0.000 2.131 224 L HA 0.058 4.398 4.340 0.001 0.000 0.206 224 L C 2.622 179.509 176.870 0.029 0.000 1.087 224 L CA 1.070 55.883 54.840 -0.046 0.000 0.767 224 L CB -1.460 40.625 42.059 0.043 0.000 0.917 224 L HN 0.325 nan 8.230 nan 0.000 0.441 225 G N -0.088 108.793 108.800 0.136 0.000 2.425 225 G HA2 -0.122 3.838 3.960 0.001 0.000 0.213 225 G HA3 -0.122 3.838 3.960 0.001 0.000 0.213 225 G C 1.584 176.679 174.900 0.324 0.000 1.201 225 G CA 0.647 45.855 45.100 0.180 0.000 0.799 225 G HN 0.080 nan 8.290 nan 0.000 0.534 226 V N 2.396 122.530 119.914 0.367 0.000 2.278 226 V HA -0.174 3.946 4.120 0.001 0.000 0.251 226 V C 0.402 176.723 176.094 0.379 0.000 1.062 226 V CA 2.505 65.095 62.300 0.483 0.000 1.038 226 V CB -1.364 30.791 31.823 0.553 0.000 0.646 226 V HN 0.287 nan 8.190 nan 0.000 0.447 227 P HA -0.164 nan 4.420 nan 0.000 0.216 227 P C 1.568 178.958 177.300 0.150 0.000 1.154 227 P CA 1.689 64.797 63.100 0.014 0.000 0.865 227 P CB -0.128 31.538 31.700 -0.056 0.000 0.789 228 F N -0.542 119.448 119.950 0.068 0.000 2.128 228 F HA 0.025 4.552 4.527 0.001 0.000 0.295 228 F C 2.630 178.511 175.800 0.134 0.000 1.100 228 F CA 1.714 59.768 58.000 0.091 0.000 1.260 228 F CB -1.704 37.365 39.000 0.114 0.000 1.009 228 F HN -0.093 nan 8.300 nan 0.000 0.476 229 G N 0.714 109.811 108.800 0.494 0.000 2.529 229 G HA2 -0.276 3.684 3.960 0.001 0.000 0.219 229 G HA3 -0.276 3.684 3.960 0.001 0.000 0.219 229 G C 1.804 176.882 174.900 0.298 0.000 1.177 229 G CA 1.443 46.843 45.100 0.499 0.000 0.773 229 G HN 0.371 nan 8.290 nan 0.000 0.573 230 I N 1.385 122.136 120.570 0.301 0.000 2.208 230 I HA -0.186 3.985 4.170 0.001 0.000 0.245 230 I C 3.279 179.206 176.117 -0.317 0.000 1.097 230 I CA 1.016 62.361 61.300 0.076 0.000 1.363 230 I CB -0.280 37.744 38.000 0.040 0.000 1.051 230 I HN 0.262 nan 8.210 nan 0.000 0.413 231 A N -0.169 122.546 122.820 -0.175 0.000 1.873 231 A HA -0.215 4.105 4.320 0.001 0.000 0.215 231 A C 2.497 180.051 177.584 -0.049 0.000 1.186 231 A CA 2.085 54.036 52.037 -0.144 0.000 0.616 231 A CB -0.845 18.167 19.000 0.021 0.000 0.823 231 A HN 0.375 nan 8.150 nan 0.000 0.442 232 S N -1.408 114.248 115.700 -0.072 0.000 2.351 232 S HA -0.204 4.266 4.470 0.001 0.000 0.220 232 S C 1.925 176.295 174.600 -0.384 0.000 1.035 232 S CA 1.875 59.963 58.200 -0.187 0.000 1.031 232 S CB -0.564 62.503 63.200 -0.221 0.000 0.928 232 S HN 0.601 nan 8.310 nan 0.000 0.433 233 Y N 1.458 121.534 120.300 -0.374 0.000 2.373 233 Y HA 0.155 4.706 4.550 0.001 0.000 0.293 233 Y C 2.585 178.108 175.900 -0.629 0.000 1.129 233 Y CA 0.639 58.410 58.100 -0.548 0.000 1.226 233 Y CB -0.592 37.465 38.460 -0.672 0.000 1.000 233 Y HN 0.377 nan 8.280 nan 0.000 0.549 234 A N -0.157 122.269 122.820 -0.657 0.000 1.898 234 A HA -0.154 4.166 4.320 0.001 0.000 0.216 234 A C 2.130 179.775 177.584 0.102 0.000 1.181 234 A CA 1.411 53.198 52.037 -0.418 0.000 0.620 234 A CB -0.961 17.621 19.000 -0.696 0.000 0.819 234 A HN 0.412 nan 8.150 nan 0.000 0.442 235 L N -0.623 120.730 121.223 0.218 0.000 2.042 235 L HA -0.143 4.198 4.340 0.001 0.000 0.210 235 L C 2.223 179.193 176.870 0.167 0.000 1.076 235 L CA 2.105 57.158 54.840 0.354 0.000 0.749 235 L CB -0.651 41.557 42.059 0.248 0.000 0.893 235 L HN 0.342 nan 8.230 nan 0.000 0.432 236 L N -0.835 120.400 121.223 0.020 0.000 2.046 236 L HA -0.178 4.163 4.340 0.001 0.000 0.208 236 L C 2.345 179.279 176.870 0.106 0.000 1.077 236 L CA 2.472 57.321 54.840 0.016 0.000 0.747 236 L CB -1.164 40.834 42.059 -0.101 0.000 0.896 236 L HN 0.374 nan 8.230 nan 0.000 0.432 237 T N -1.687 112.930 114.554 0.106 0.000 2.803 237 T HA -0.222 4.129 4.350 0.001 0.000 0.269 237 T C 1.663 176.403 174.700 0.066 0.000 1.052 237 T CA 1.905 64.093 62.100 0.147 0.000 1.136 237 T CB -0.483 68.439 68.868 0.089 0.000 0.864 237 T HN 0.516 nan 8.240 nan 0.000 0.467 238 H N 0.383 119.520 119.070 0.112 0.000 2.307 238 H HA 0.197 4.753 4.556 0.001 0.000 0.303 238 H C 2.240 177.593 175.328 0.041 0.000 1.073 238 H CA 1.009 57.115 56.048 0.097 0.000 1.338 238 H CB -0.305 29.527 29.762 0.117 0.000 1.389 238 H HN 0.143 nan 8.280 nan 0.000 0.503 239 L N -0.174 121.114 121.223 0.108 0.000 1.990 239 L HA -0.227 4.113 4.340 0.001 0.000 0.213 239 L C 2.293 179.104 176.870 -0.100 0.000 1.072 239 L CA 1.239 56.031 54.840 -0.079 0.000 0.755 239 L CB -0.509 41.461 42.059 -0.149 0.000 0.889 239 L HN 0.202 nan 8.230 nan 0.000 0.432 240 V N -0.113 119.762 119.914 -0.064 0.000 2.343 240 V HA -0.282 3.838 4.120 0.001 0.000 0.247 240 V C 2.720 178.742 176.094 -0.120 0.000 1.051 240 V CA 1.738 63.952 62.300 -0.143 0.000 1.036 240 V CB -0.984 30.734 31.823 -0.176 0.000 0.654 240 V HN 0.495 nan 8.190 nan 0.000 0.451 241 A N -0.193 122.607 122.820 -0.033 0.000 1.902 241 A HA -0.298 4.022 4.320 0.001 0.000 0.217 241 A C 2.138 179.740 177.584 0.030 0.000 1.181 241 A CA 2.271 54.301 52.037 -0.013 0.000 0.623 241 A CB -0.871 18.134 19.000 0.008 0.000 0.818 241 A HN 0.732 nan 8.150 nan 0.000 0.443 242 H N 0.066 119.119 119.070 -0.028 0.000 2.352 242 H HA -0.176 4.380 4.556 0.001 0.000 0.299 242 H C 1.961 177.308 175.328 0.032 0.000 1.097 242 H CA 2.203 58.254 56.048 0.006 0.000 1.311 242 H CB -0.200 29.541 29.762 -0.035 0.000 1.377 242 H HN 0.624 nan 8.280 nan 0.000 0.504 243 E N -0.730 119.409 120.200 -0.101 0.000 2.150 243 E HA -0.099 4.251 4.350 0.001 0.000 0.193 243 E C 1.347 177.867 176.600 -0.134 0.000 0.985 243 E CA 1.399 57.711 56.400 -0.146 0.000 0.814 243 E CB -0.312 29.261 29.700 -0.210 0.000 0.752 243 E HN 0.549 nan 8.360 nan 0.000 0.466 244 C N 0.374 119.595 119.300 -0.132 0.000 2.697 244 C HA 0.432 4.893 4.460 0.001 0.000 0.267 244 C C 1.382 176.304 174.990 -0.112 0.000 1.278 244 C CA 0.188 59.123 59.018 -0.139 0.000 1.708 244 C CB -0.918 26.724 27.740 -0.163 0.000 1.860 244 C HN 0.691 nan 8.230 nan 0.000 0.589 245 G N 1.355 110.106 108.800 -0.082 0.000 2.246 245 G HA2 -0.237 3.723 3.960 0.001 0.000 0.273 245 G HA3 -0.237 3.723 3.960 0.001 0.000 0.273 245 G C -0.213 174.665 174.900 -0.036 0.000 1.055 245 G CA 0.169 45.236 45.100 -0.054 0.000 0.851 245 G HN 0.552 nan 8.290 nan 0.000 0.500 246 L N -1.132 120.076 121.223 -0.026 0.000 2.304 246 L HA 0.670 5.010 4.340 0.001 0.000 0.268 246 L C 0.713 177.594 176.870 0.018 0.000 1.010 246 L CA -1.190 53.639 54.840 -0.019 0.000 0.813 246 L CB 1.269 43.302 42.059 -0.043 0.000 1.315 246 L HN 0.170 nan 8.230 nan 0.000 0.445 247 E N -0.190 120.023 120.200 0.022 0.000 2.283 247 E HA 0.325 4.675 4.350 0.001 0.000 0.267 247 E C -1.089 175.526 176.600 0.025 0.000 1.045 247 E CA -0.690 55.734 56.400 0.041 0.000 0.884 247 E CB 2.426 32.154 29.700 0.046 0.000 1.106 247 E HN 0.156 nan 8.360 nan 0.000 0.408 248 V N 1.763 121.682 119.914 0.010 0.000 2.546 248 V HA 0.379 4.499 4.120 0.001 0.000 0.284 248 V C 0.509 176.613 176.094 0.016 0.000 1.050 248 V CA 0.483 62.749 62.300 -0.058 0.000 0.981 248 V CB 1.193 32.846 31.823 -0.285 0.000 0.990 248 V HN 0.811 nan 8.190 nan 0.000 0.474 249 G N 4.736 113.564 108.800 0.047 0.000 3.441 249 G HA2 0.383 4.343 3.960 0.001 0.000 0.195 249 G HA3 0.383 4.343 3.960 0.001 0.000 0.195 249 G C -0.233 174.735 174.900 0.114 0.000 1.633 249 G CA -0.286 44.871 45.100 0.095 0.000 0.895 249 G HN 0.623 nan 8.290 nan 0.000 0.654 250 E N -0.619 119.663 120.200 0.136 0.000 2.212 250 E HA 0.460 4.811 4.350 0.001 0.000 0.270 250 E C -1.707 175.020 176.600 0.211 0.000 0.956 250 E CA -0.665 55.826 56.400 0.152 0.000 0.825 250 E CB 2.660 32.411 29.700 0.085 0.000 1.167 250 E HN 0.186 nan 8.360 nan 0.000 0.400 251 F N 2.739 122.760 119.950 0.118 0.000 2.458 251 F HA 0.513 5.041 4.527 0.001 0.000 0.336 251 F C -1.241 174.648 175.800 0.147 0.000 1.114 251 F CA -1.037 57.031 58.000 0.114 0.000 0.987 251 F CB 0.529 39.607 39.000 0.131 0.000 1.130 251 F HN 0.279 nan 8.300 nan 0.000 0.458 252 I N 6.085 126.249 120.570 -0.677 0.000 2.447 252 I HA 0.251 4.421 4.170 0.001 0.000 0.287 252 I C -1.089 174.547 176.117 -0.801 0.000 1.023 252 I CA -0.583 60.346 61.300 -0.618 0.000 1.083 252 I CB 1.828 39.653 38.000 -0.293 0.000 1.245 252 I HN 0.645 nan 8.210 nan 0.000 0.434 253 H N 4.568 123.187 119.070 -0.751 0.000 2.581 253 H HA 0.432 4.989 4.556 0.001 0.000 0.308 253 H C -0.805 174.248 175.328 -0.458 0.000 1.040 253 H CA -0.370 55.342 56.048 -0.559 0.000 1.231 253 H CB 1.042 30.662 29.762 -0.236 0.000 1.396 253 H HN 0.519 nan 8.280 nan 0.000 0.467 254 T N 5.089 119.469 114.554 -0.290 0.000 2.902 254 T HA 0.310 4.661 4.350 0.001 0.000 0.283 254 T C -0.842 173.490 174.700 -0.612 0.000 1.009 254 T CA -0.329 61.599 62.100 -0.287 0.000 1.051 254 T CB 0.617 69.414 68.868 -0.118 0.000 0.999 254 T HN 0.281 nan 8.240 nan 0.000 0.474 255 F N 0.143 119.948 119.950 -0.242 0.000 2.546 255 F HA 0.634 5.162 4.527 0.001 0.000 0.320 255 F C 1.041 176.601 175.800 -0.400 0.000 1.076 255 F CA -0.757 57.060 58.000 -0.306 0.000 0.928 255 F CB 1.810 40.718 39.000 -0.154 0.000 1.189 255 F HN 0.697 nan 8.300 nan 0.000 0.465 256 G N -0.225 108.471 108.800 -0.174 0.000 2.593 256 G HA2 0.012 3.973 3.960 0.001 0.000 0.212 256 G HA3 0.012 3.973 3.960 0.001 0.000 0.212 256 G C -0.661 174.376 174.900 0.228 0.000 1.934 256 G CA 0.061 45.120 45.100 -0.068 0.000 0.861 256 G HN 0.491 nan 8.290 nan 0.000 0.629 257 D N 1.682 122.297 120.400 0.358 0.000 2.441 257 D HA 0.508 5.148 4.640 0.001 0.000 0.221 257 D C -0.058 176.423 176.300 0.301 0.000 1.156 257 D CA -0.311 53.900 54.000 0.353 0.000 0.896 257 D CB 0.574 41.514 40.800 0.233 0.000 1.028 257 D HN 0.301 nan 8.370 nan 0.000 0.509 258 A N 5.267 128.178 122.820 0.152 0.000 2.276 258 A HA 0.520 4.840 4.320 0.001 0.000 0.300 258 A C -0.202 177.373 177.584 -0.014 0.000 1.235 258 A CA -0.501 51.490 52.037 -0.077 0.000 0.867 258 A CB 0.366 19.107 19.000 -0.432 0.000 1.137 258 A HN 0.733 nan 8.150 nan 0.000 0.527 259 H N 0.872 119.860 119.070 -0.137 0.000 2.946 259 H HA 0.733 5.289 4.556 0.001 0.000 0.365 259 H C -2.115 173.118 175.328 -0.158 0.000 1.197 259 H CA -1.290 54.655 56.048 -0.172 0.000 1.131 259 H CB 1.461 31.070 29.762 -0.255 0.000 1.849 259 H HN 0.579 nan 8.280 nan 0.000 0.555 260 L N 1.949 123.139 121.223 -0.054 0.000 2.372 260 L HA 0.349 4.689 4.340 0.001 0.000 0.274 260 L C -1.442 175.375 176.870 -0.089 0.000 0.988 260 L CA -0.590 54.224 54.840 -0.044 0.000 0.833 260 L CB 0.946 42.988 42.059 -0.028 0.000 1.236 260 L HN 0.533 nan 8.230 nan 0.000 0.410 261 Y N 3.531 123.769 120.300 -0.103 0.000 2.597 261 Y HA 0.007 4.557 4.550 0.001 0.000 0.336 261 Y C 1.396 177.214 175.900 -0.137 0.000 1.216 261 Y CA 0.779 58.755 58.100 -0.207 0.000 1.463 261 Y CB 1.046 39.188 38.460 -0.530 0.000 1.303 261 Y HN 0.507 nan 8.280 nan 0.000 0.576 262 V N 2.911 122.905 119.914 0.133 0.000 2.688 262 V HA -0.274 3.847 4.120 0.001 0.000 0.256 262 V C 1.517 177.679 176.094 0.114 0.000 1.084 262 V CA 2.232 64.631 62.300 0.164 0.000 1.103 262 V CB -0.441 31.547 31.823 0.275 0.000 0.688 262 V HN 0.939 nan 8.190 nan 0.000 0.480 263 N N -1.598 117.172 118.700 0.116 0.000 2.362 263 N HA -0.028 4.713 4.740 0.001 0.000 0.204 263 N C 0.991 176.685 175.510 0.306 0.000 1.166 263 N CA 0.518 53.665 53.050 0.163 0.000 0.831 263 N CB -0.508 38.079 38.487 0.166 0.000 1.008 263 N HN 0.729 nan 8.380 nan 0.000 0.472 264 H N -0.644 118.427 119.070 0.003 0.000 3.170 264 H HA 0.296 4.853 4.556 0.001 0.000 0.264 264 H C 1.534 176.708 175.328 -0.256 0.000 1.113 264 H CA -0.403 55.553 56.048 -0.153 0.000 1.194 264 H CB 0.907 30.607 29.762 -0.104 0.000 1.553 264 H HN -0.008 nan 8.280 nan 0.000 0.538 265 L N 0.928 122.122 121.223 -0.049 0.000 2.021 265 L HA -0.254 4.086 4.340 0.001 0.000 0.215 265 L C 1.826 178.613 176.870 -0.138 0.000 1.074 265 L CA 1.407 56.169 54.840 -0.130 0.000 0.760 265 L CB -0.279 41.691 42.059 -0.147 0.000 0.889 265 L HN 0.314 nan 8.230 nan 0.000 0.433 266 D N -0.480 119.857 120.400 -0.105 0.000 2.097 266 D HA -0.173 4.467 4.640 0.001 0.000 0.197 266 D C 2.320 178.545 176.300 -0.126 0.000 0.984 266 D CA 1.123 55.068 54.000 -0.092 0.000 0.826 266 D CB -0.191 40.576 40.800 -0.055 0.000 0.973 266 D HN 0.330 nan 8.370 nan 0.000 0.460 267 Q N 0.306 119.989 119.800 -0.196 0.000 2.061 267 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 267 Q C 2.188 178.019 176.000 -0.282 0.000 0.984 267 Q CA 0.803 56.448 55.803 -0.263 0.000 0.846 267 Q CB -0.270 28.183 28.738 -0.476 0.000 0.902 267 Q HN 0.220 nan 8.270 nan 0.000 0.421 268 I N 0.771 121.105 120.570 -0.394 0.000 2.286 268 I HA -0.269 3.902 4.170 0.001 0.000 0.248 268 I C 1.556 177.622 176.117 -0.085 0.000 1.115 268 I CA 1.589 62.768 61.300 -0.201 0.000 1.392 268 I CB -0.112 37.787 38.000 -0.168 0.000 1.065 268 I HN 0.088 nan 8.210 nan 0.000 0.418 269 K N 0.087 120.425 120.400 -0.104 0.000 2.057 269 K HA -0.211 4.110 4.320 0.001 0.000 0.207 269 K C 1.986 178.558 176.600 -0.047 0.000 1.049 269 K CA 1.748 57.993 56.287 -0.071 0.000 0.931 269 K CB -0.233 32.223 32.500 -0.073 0.000 0.714 269 K HN 0.477 nan 8.250 nan 0.000 0.440 270 E N 0.907 121.080 120.200 -0.044 0.000 2.049 270 E HA -0.280 4.070 4.350 0.001 0.000 0.198 270 E C 2.241 178.828 176.600 -0.021 0.000 1.007 270 E CA 1.381 57.767 56.400 -0.022 0.000 0.809 270 E CB -0.065 29.632 29.700 -0.005 0.000 0.749 270 E HN 0.299 nan 8.360 nan 0.000 0.450 271 Q N 0.653 120.458 119.800 0.008 0.000 2.096 271 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 271 Q C 2.106 178.093 176.000 -0.022 0.000 0.982 271 Q CA 1.131 56.944 55.803 0.018 0.000 0.850 271 Q CB -0.080 28.750 28.738 0.154 0.000 0.901 271 Q HN 0.274 nan 8.270 nan 0.000 0.422 272 L N 0.715 121.933 121.223 -0.007 0.000 2.633 272 L HA -0.082 4.258 4.340 0.001 0.000 0.235 272 L C 1.836 178.686 176.870 -0.035 0.000 1.163 272 L CA 0.812 55.641 54.840 -0.018 0.000 0.859 272 L CB -0.144 41.900 42.059 -0.026 0.000 0.973 272 L HN 0.259 nan 8.230 nan 0.000 0.451 273 S N -1.892 113.778 115.700 -0.049 0.000 2.557 273 S HA 0.192 4.662 4.470 0.001 0.000 0.223 273 S C 0.722 175.280 174.600 -0.070 0.000 0.969 273 S CA -0.622 57.553 58.200 -0.042 0.000 0.927 273 S CB 0.231 63.416 63.200 -0.024 0.000 0.806 273 S HN 0.222 nan 8.310 nan 0.000 0.489 274 R N 1.148 121.553 120.500 -0.158 0.000 2.598 274 R HA 0.602 4.943 4.340 0.001 0.000 0.279 274 R C -0.731 175.472 176.300 -0.162 0.000 0.984 274 R CA -0.146 55.758 56.100 -0.327 0.000 0.999 274 R CB 1.174 30.952 30.300 -0.870 0.000 1.114 274 R HN 0.091 nan 8.270 nan 0.000 0.493 275 T N 4.062 118.599 114.554 -0.029 0.000 2.756 275 T HA 0.315 4.666 4.350 0.001 0.000 0.290 275 T C -2.409 172.392 174.700 0.167 0.000 0.985 275 T CA -1.630 60.523 62.100 0.088 0.000 0.955 275 T CB 1.387 70.333 68.868 0.129 0.000 0.930 275 T HN 0.313 nan 8.240 nan 0.000 0.451 276 P HA 0.075 nan 4.420 nan 0.000 0.264 276 P C 0.176 177.574 177.300 0.163 0.000 1.183 276 P CA -0.159 63.033 63.100 0.154 0.000 0.763 276 P CB 0.585 32.360 31.700 0.126 0.000 0.807 277 R N 3.719 124.321 120.500 0.170 0.000 2.549 277 R HA 0.510 4.851 4.340 0.001 0.000 0.259 277 R C -2.365 173.990 176.300 0.092 0.000 1.095 277 R CA -2.081 54.083 56.100 0.106 0.000 1.148 277 R CB -1.040 29.295 30.300 0.058 0.000 1.181 277 R HN 0.270 nan 8.270 nan 0.000 0.571 278 P HA 0.011 nan 4.420 nan 0.000 0.266 278 P C -0.724 176.628 177.300 0.086 0.000 1.195 278 P CA 0.323 63.466 63.100 0.072 0.000 0.768 278 P CB 0.477 32.209 31.700 0.052 0.000 0.838 279 A N 5.385 128.263 122.820 0.098 0.000 2.407 279 A HA 0.403 4.723 4.320 0.001 0.000 0.248 279 A C -1.740 175.904 177.584 0.099 0.000 1.082 279 A CA -0.908 51.197 52.037 0.112 0.000 0.785 279 A CB -0.970 18.095 19.000 0.108 0.000 1.020 279 A HN 0.436 nan 8.150 nan 0.000 0.489 280 P HA 0.252 nan 4.420 nan 0.000 0.282 280 P C -0.302 177.003 177.300 0.007 0.000 1.286 280 P CA 0.001 63.131 63.100 0.050 0.000 0.777 280 P CB 0.446 32.154 31.700 0.013 0.000 1.184 281 T N 0.296 114.806 114.554 -0.073 0.000 2.848 281 T HA 0.432 4.783 4.350 0.001 0.000 0.285 281 T C -0.501 174.061 174.700 -0.230 0.000 0.995 281 T CA -0.323 61.723 62.100 -0.090 0.000 0.970 281 T CB 0.795 69.632 68.868 -0.050 0.000 0.976 281 T HN 0.184 nan 8.240 nan 0.000 0.441 282 L N 3.426 124.477 121.223 -0.286 0.000 2.307 282 L HA 0.578 4.919 4.340 0.001 0.000 0.282 282 L C -0.173 176.543 176.870 -0.257 0.000 1.051 282 L CA -0.122 54.456 54.840 -0.435 0.000 0.804 282 L CB 1.326 42.969 42.059 -0.694 0.000 1.197 282 L HN 0.614 nan 8.230 nan 0.000 0.431 283 Q N 4.935 124.608 119.800 -0.211 0.000 2.310 283 Q HA 0.526 4.867 4.340 0.001 0.000 0.270 283 Q C -1.997 173.926 176.000 -0.127 0.000 1.025 283 Q CA -0.595 55.129 55.803 -0.133 0.000 0.772 283 Q CB 1.415 30.091 28.738 -0.103 0.000 1.253 283 Q HN 0.695 nan 8.270 nan 0.000 0.450 284 L N 3.003 124.148 121.223 -0.131 0.000 2.325 284 L HA 0.413 4.753 4.340 0.001 0.000 0.278 284 L C 0.198 176.959 176.870 -0.182 0.000 1.023 284 L CA -1.093 53.653 54.840 -0.157 0.000 0.811 284 L CB 1.464 43.355 42.059 -0.280 0.000 1.249 284 L HN 0.666 nan 8.230 nan 0.000 0.431 285 N N 3.635 122.201 118.700 -0.223 0.000 2.374 285 N HA -0.012 4.729 4.740 0.001 0.000 0.269 285 N C -1.912 173.561 175.510 -0.061 0.000 1.310 285 N CA -1.032 51.903 53.050 -0.191 0.000 0.877 285 N CB 1.124 39.406 38.487 -0.342 0.000 1.096 285 N HN 0.293 nan 8.380 nan 0.000 0.484 286 P HA -0.035 nan 4.420 nan 0.000 0.221 286 P C 0.407 177.733 177.300 0.044 0.000 1.150 286 P CA 0.851 64.002 63.100 0.086 0.000 0.800 286 P CB 0.390 32.130 31.700 0.067 0.000 0.787 287 D N -0.558 119.852 120.400 0.017 0.000 2.149 287 D HA -0.039 4.602 4.640 0.001 0.000 0.201 287 D C 0.759 177.087 176.300 0.046 0.000 0.972 287 D CA 1.076 55.099 54.000 0.038 0.000 0.835 287 D CB -0.199 40.610 40.800 0.016 0.000 0.966 287 D HN 0.217 nan 8.370 nan 0.000 0.476 288 K N 0.193 120.600 120.400 0.013 0.000 2.144 288 K HA 0.186 4.507 4.320 0.001 0.000 0.270 288 K C 0.634 177.304 176.600 0.116 0.000 1.005 288 K CA -0.221 56.136 56.287 0.116 0.000 0.932 288 K CB 1.477 34.008 32.500 0.052 0.000 1.021 288 K HN 0.160 nan 8.250 nan 0.000 0.462 289 H N -0.165 119.071 119.070 0.277 0.000 2.916 289 H HA -0.025 4.532 4.556 0.001 0.000 0.229 289 H C -0.368 174.967 175.328 0.012 0.000 0.917 289 H CA 0.048 56.136 56.048 0.066 0.000 1.048 289 H CB 0.683 30.395 29.762 -0.083 0.000 1.417 289 H HN 0.646 nan 8.280 nan 0.000 0.445 290 D N 2.804 123.304 120.400 0.168 0.000 2.359 290 D HA 0.011 4.652 4.640 0.001 0.000 0.250 290 D C 1.736 178.048 176.300 0.019 0.000 1.264 290 D CA -0.218 53.807 54.000 0.042 0.000 0.911 290 D CB 0.091 40.953 40.800 0.104 0.000 1.056 290 D HN 0.395 nan 8.370 nan 0.000 0.499 291 I N 0.338 120.736 120.570 -0.285 0.000 2.530 291 I HA -0.180 3.990 4.170 0.001 0.000 0.257 291 I C 0.867 176.943 176.117 -0.068 0.000 1.179 291 I CA 0.860 61.895 61.300 -0.442 0.000 1.440 291 I CB -0.419 37.206 38.000 -0.625 0.000 1.087 291 I HN 0.147 nan 8.210 nan 0.000 0.440 292 F N 1.808 121.817 119.950 0.098 0.000 2.546 292 F HA -0.057 4.471 4.527 0.001 0.000 0.298 292 F C 1.807 177.733 175.800 0.210 0.000 1.120 292 F CA 1.124 59.221 58.000 0.160 0.000 1.456 292 F CB -0.794 38.271 39.000 0.108 0.000 1.088 292 F HN 0.307 nan 8.300 nan 0.000 0.572 293 D N -1.546 119.074 120.400 0.367 0.000 2.398 293 D HA 0.006 4.647 4.640 0.001 0.000 0.210 293 D C 0.292 176.820 176.300 0.380 0.000 1.094 293 D CA 0.044 54.226 54.000 0.304 0.000 0.839 293 D CB 0.007 40.945 40.800 0.231 0.000 0.963 293 D HN -0.160 nan 8.370 nan 0.000 0.506 294 F N 1.336 121.384 119.950 0.163 0.000 2.518 294 F HA 0.246 4.774 4.527 0.001 0.000 0.359 294 F C 0.881 176.775 175.800 0.158 0.000 1.118 294 F CA -0.458 57.613 58.000 0.118 0.000 1.287 294 F CB 0.698 39.741 39.000 0.071 0.000 1.132 294 F HN -0.071 nan 8.300 nan 0.000 0.587 295 D N 2.068 122.531 120.400 0.104 0.000 2.350 295 D HA 0.285 4.925 4.640 0.001 0.000 0.238 295 D C 1.088 177.416 176.300 0.046 0.000 0.989 295 D CA -0.509 53.566 54.000 0.124 0.000 0.921 295 D CB 1.203 42.045 40.800 0.071 0.000 1.297 295 D HN 0.333 nan 8.370 nan 0.000 0.490 296 M N 1.128 120.781 119.600 0.088 0.000 2.089 296 M HA -0.184 4.297 4.480 0.001 0.000 0.257 296 M C 1.570 177.849 176.300 -0.034 0.000 1.071 296 M CA 1.623 56.940 55.300 0.028 0.000 1.096 296 M CB -0.792 31.848 32.600 0.066 0.000 1.330 296 M HN 0.371 nan 8.290 nan 0.000 0.403 297 K N 0.738 121.112 120.400 -0.044 0.000 2.442 297 K HA -0.107 4.213 4.320 0.001 0.000 0.198 297 K C 0.898 177.417 176.600 -0.136 0.000 1.044 297 K CA 0.864 57.105 56.287 -0.076 0.000 0.948 297 K CB -0.269 32.191 32.500 -0.067 0.000 0.762 297 K HN 0.333 nan 8.250 nan 0.000 0.472 298 D N -0.463 119.808 120.400 -0.214 0.000 2.339 298 D HA 0.084 4.724 4.640 0.001 0.000 0.217 298 D C -0.190 175.951 176.300 -0.264 0.000 1.050 298 D CA 0.313 54.080 54.000 -0.388 0.000 0.856 298 D CB 0.411 40.678 40.800 -0.890 0.000 0.922 298 D HN 0.181 nan 8.370 nan 0.000 0.518 299 I N 1.443 121.943 120.570 -0.117 0.000 2.448 299 I HA 0.184 4.355 4.170 0.001 0.000 0.281 299 I C -0.123 175.983 176.117 -0.019 0.000 1.027 299 I CA -0.780 60.497 61.300 -0.038 0.000 1.111 299 I CB 1.332 39.337 38.000 0.007 0.000 1.236 299 I HN -0.490 nan 8.210 nan 0.000 0.452 300 K N 5.557 125.924 120.400 -0.055 0.000 2.123 300 K HA 0.626 4.946 4.320 0.001 0.000 0.259 300 K C -1.018 175.506 176.600 -0.126 0.000 0.960 300 K CA -0.967 55.284 56.287 -0.059 0.000 0.872 300 K CB 2.914 35.368 32.500 -0.078 0.000 1.079 300 K HN 0.364 nan 8.250 nan 0.000 0.440 301 L N 3.622 124.752 121.223 -0.155 0.000 2.319 301 L HA 0.403 4.743 4.340 0.001 0.000 0.281 301 L C -1.316 175.429 176.870 -0.208 0.000 1.005 301 L CA -0.401 54.222 54.840 -0.361 0.000 0.828 301 L CB 0.838 42.501 42.059 -0.660 0.000 1.227 301 L HN 0.471 nan 8.230 nan 0.000 0.415 302 L N 5.563 126.677 121.223 -0.181 0.000 2.307 302 L HA 0.505 4.846 4.340 0.001 0.000 0.284 302 L C 0.317 177.158 176.870 -0.049 0.000 1.023 302 L CA -0.777 54.008 54.840 -0.091 0.000 0.810 302 L CB 1.165 43.179 42.059 -0.075 0.000 1.231 302 L HN 0.819 nan 8.230 nan 0.000 0.423 303 N N 0.984 119.676 118.700 -0.013 0.000 2.780 303 N HA -0.277 4.464 4.740 0.001 0.000 0.248 303 N C -0.835 174.711 175.510 0.061 0.000 1.102 303 N CA 0.231 53.287 53.050 0.011 0.000 0.697 303 N CB -1.255 37.236 38.487 0.005 0.000 1.028 303 N HN 0.512 nan 8.380 nan 0.000 0.554 304 Y N 2.003 122.250 120.300 -0.088 0.000 2.556 304 Y HA 0.360 4.911 4.550 0.001 0.000 0.352 304 Y C -0.210 175.658 175.900 -0.054 0.000 1.006 304 Y CA -1.303 56.747 58.100 -0.083 0.000 1.277 304 Y CB 0.344 38.727 38.460 -0.127 0.000 1.136 304 Y HN 0.106 nan 8.280 nan 0.000 0.523 305 D N 9.061 129.306 120.400 -0.259 0.000 2.477 305 D HA 0.339 4.979 4.640 0.001 0.000 0.239 305 D C -2.927 173.148 176.300 -0.376 0.000 1.102 305 D CA -1.987 51.836 54.000 -0.294 0.000 0.901 305 D CB 0.982 41.689 40.800 -0.154 0.000 1.026 305 D HN 0.269 nan 8.370 nan 0.000 0.515 306 P HA 0.283 nan 4.420 nan 0.000 0.285 306 P C -0.871 176.333 177.300 -0.161 0.000 1.285 306 P CA -0.635 62.253 63.100 -0.353 0.000 0.854 306 P CB 1.152 32.504 31.700 -0.581 0.000 1.180 307 Y N 0.398 120.632 120.300 -0.111 0.000 2.301 307 Y HA 0.233 4.784 4.550 0.001 0.000 0.328 307 Y C -1.237 174.641 175.900 -0.037 0.000 1.242 307 Y CA -1.666 56.404 58.100 -0.049 0.000 1.323 307 Y CB -0.503 37.954 38.460 -0.006 0.000 1.266 307 Y HN 0.287 nan 8.280 nan 0.000 0.527 308 P HA -0.012 nan 4.420 nan 0.000 0.267 308 P C -0.713 176.651 177.300 0.106 0.000 1.201 308 P CA -0.075 63.077 63.100 0.085 0.000 0.775 308 P CB 0.466 32.211 31.700 0.076 0.000 0.854 309 A N 3.104 125.973 122.820 0.082 0.000 2.429 309 A HA 0.299 4.619 4.320 0.001 0.000 0.242 309 A C 0.432 178.080 177.584 0.107 0.000 1.088 309 A CA -0.029 52.061 52.037 0.089 0.000 0.784 309 A CB -0.383 18.662 19.000 0.074 0.000 1.038 309 A HN 0.501 nan 8.150 nan 0.000 0.501 310 I N 0.929 121.578 120.570 0.131 0.000 2.418 310 I HA 0.262 4.432 4.170 0.001 0.000 0.287 310 I C -0.228 176.005 176.117 0.194 0.000 1.008 310 I CA -0.380 61.033 61.300 0.188 0.000 1.104 310 I CB 1.856 40.047 38.000 0.318 0.000 1.264 310 I HN 0.607 nan 8.210 nan 0.000 0.438 311 K N 5.265 125.754 120.400 0.148 0.000 2.183 311 K HA 0.813 5.134 4.320 0.001 0.000 0.274 311 K C -0.662 176.015 176.600 0.128 0.000 1.009 311 K CA -0.453 55.907 56.287 0.123 0.000 0.888 311 K CB 2.096 34.645 32.500 0.081 0.000 1.078 311 K HN 0.716 nan 8.250 nan 0.000 0.459 312 A N 3.804 126.700 122.820 0.126 0.000 2.488 312 A HA 0.490 4.811 4.320 0.001 0.000 0.298 312 A C -2.664 174.935 177.584 0.025 0.000 1.044 312 A CA -1.426 50.638 52.037 0.045 0.000 0.693 312 A CB 0.870 19.860 19.000 -0.017 0.000 1.272 312 A HN 0.532 nan 8.150 nan 0.000 0.402 313 P HA 0.274 nan 4.420 nan 0.000 0.269 313 P C -0.323 177.071 177.300 0.156 0.000 1.209 313 P CA 0.013 63.169 63.100 0.094 0.000 0.776 313 P CB 0.784 32.541 31.700 0.095 0.000 0.876 314 V N 2.574 122.539 119.914 0.085 0.000 2.455 314 V HA 0.247 4.368 4.120 0.001 0.000 0.273 314 V C 1.047 177.125 176.094 -0.027 0.000 1.045 314 V CA -0.447 61.881 62.300 0.047 0.000 0.976 314 V CB 0.198 32.018 31.823 -0.005 0.000 0.993 314 V HN 0.756 nan 8.190 nan 0.000 0.475 315 A N 6.360 129.067 122.820 -0.189 0.000 2.454 315 A HA 0.632 4.952 4.320 0.001 0.000 0.260 315 A C -0.002 177.434 177.584 -0.247 0.000 1.106 315 A CA -0.104 51.744 52.037 -0.315 0.000 0.780 315 A CB 0.165 18.683 19.000 -0.803 0.000 1.044 315 A HN 1.199 nan 8.150 nan 0.000 0.498 316 V N 0.000 119.871 119.914 -0.071 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.258 62.300 -0.069 0.000 1.235 316 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556