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 2q6i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQHNLIAFLS DVGSADEAHA LCKGVMYGVA PAATIVDITH DVAPFDVREG DATA SEQUENCE ALFLADVPHS FPAHTVICAY VYPETGTATH TIAVRNEKGQ LLVGPNNGLL DATA SEQUENCE SFALDASPAV ECHEVLSPDV MNQPVTPTWY GKDIVAACAA HLAAGTDLAA DATA SEQUENCE VGPRIDPKQI VRLPYASASE VEGGIRGEVV RIDRAFGNVW TNIPTHLIGS DATA SEQUENCE MXXXXXRLEV KIEALSDTVL ELPFCKTFGE VDEGQPLLYL NSRGRLALGL DATA SEQUENCE NQSNFIEKWP VVPGDSITVS P 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 0.000 176.431 176.300 0.218 0.000 1.140 1 M CA 0.000 55.382 55.300 0.137 0.000 0.988 1 M CB 0.000 32.704 32.600 0.173 0.000 1.302 2 Q N 3.063 122.926 119.800 0.105 0.000 2.330 2 Q HA 0.152 4.492 4.340 -0.001 0.000 0.279 2 Q C -1.186 174.867 176.000 0.088 0.000 1.024 2 Q CA 0.920 56.786 55.803 0.106 0.000 0.900 2 Q CB 0.398 29.152 28.738 0.026 0.000 1.221 2 Q HN 0.790 nan 8.270 nan 0.000 0.396 3 H N 3.150 122.257 119.070 0.061 0.000 2.569 3 H HA 0.125 4.681 4.556 -0.001 0.000 0.247 3 H C -0.331 175.065 175.328 0.114 0.000 1.346 3 H CA -0.613 55.501 56.048 0.111 0.000 1.502 3 H CB 0.385 30.193 29.762 0.077 0.000 1.512 3 H HN 0.710 nan 8.280 nan 0.000 0.502 4 N N 1.549 120.369 118.700 0.200 0.000 2.501 4 N HA -0.039 4.701 4.740 -0.001 0.000 0.195 4 N C -0.214 175.409 175.510 0.190 0.000 1.213 4 N CA 0.017 53.158 53.050 0.152 0.000 0.864 4 N CB 0.513 39.050 38.487 0.084 0.000 0.999 4 N HN 0.293 nan 8.380 nan 0.000 0.454 5 L N 0.724 122.096 121.223 0.247 0.000 2.318 5 L HA 0.545 4.884 4.340 -0.001 0.000 0.277 5 L C -1.167 175.773 176.870 0.117 0.000 1.008 5 L CA -0.824 54.129 54.840 0.188 0.000 0.846 5 L CB 0.809 42.983 42.059 0.191 0.000 1.220 5 L HN 0.022 nan 8.230 nan 0.000 0.423 6 I N 4.994 125.605 120.570 0.068 0.000 2.336 6 I HA 0.619 4.789 4.170 -0.001 0.000 0.292 6 I C 0.156 176.289 176.117 0.027 0.000 0.991 6 I CA -0.478 60.826 61.300 0.007 0.000 1.227 6 I CB 1.670 39.625 38.000 -0.075 0.000 1.366 6 I HN 0.753 nan 8.210 nan 0.000 0.466 7 A N 7.080 129.881 122.820 -0.032 0.000 2.303 7 A HA 0.696 5.015 4.320 -0.001 0.000 0.320 7 A C -1.161 176.451 177.584 0.047 0.000 1.192 7 A CA -0.305 51.681 52.037 -0.085 0.000 0.821 7 A CB 0.738 19.427 19.000 -0.519 0.000 1.188 7 A HN 0.519 nan 8.150 nan 0.000 0.492 8 F N 3.250 123.147 119.950 -0.088 0.000 2.477 8 F HA 0.701 5.228 4.527 -0.001 0.000 0.335 8 F C -1.074 174.620 175.800 -0.177 0.000 1.130 8 F CA -1.671 56.310 58.000 -0.031 0.000 0.948 8 F CB 1.563 40.627 39.000 0.105 0.000 1.154 8 F HN 0.564 nan 8.300 nan 0.000 0.439 9 L N 5.777 126.893 121.223 -0.178 0.000 2.401 9 L HA 0.862 5.202 4.340 -0.001 0.000 0.266 9 L C -1.111 175.470 176.870 -0.481 0.000 0.991 9 L CA -0.046 54.517 54.840 -0.463 0.000 0.818 9 L CB 2.007 43.955 42.059 -0.186 0.000 1.321 9 L HN 0.750 nan 8.230 nan 0.000 0.413 10 S N 0.802 116.196 115.700 -0.511 0.000 2.703 10 S HA 0.422 4.892 4.470 -0.001 0.000 0.273 10 S C -1.101 173.355 174.600 -0.240 0.000 1.178 10 S CA -0.073 57.845 58.200 -0.470 0.000 0.838 10 S CB 1.369 64.112 63.200 -0.762 0.000 1.178 10 S HN 0.751 nan 8.310 nan 0.000 0.494 11 D N 0.499 120.786 120.400 -0.188 0.000 2.501 11 D HA 0.121 4.761 4.640 -0.001 0.000 0.226 11 D C 1.461 177.696 176.300 -0.109 0.000 1.198 11 D CA 0.349 54.273 54.000 -0.127 0.000 0.830 11 D CB -0.064 40.656 40.800 -0.134 0.000 1.014 11 D HN 0.678 nan 8.370 nan 0.000 0.496 12 V N -3.061 116.812 119.914 -0.069 0.000 3.649 12 V HA 0.471 4.591 4.120 -0.001 0.000 0.275 12 V C 1.100 177.147 176.094 -0.078 0.000 1.281 12 V CA 0.440 62.716 62.300 -0.040 0.000 1.143 12 V CB -0.911 30.958 31.823 0.076 0.000 0.892 12 V HN 0.415 nan 8.190 nan 0.000 0.441 13 G N 1.216 109.958 108.800 -0.096 0.000 2.860 13 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.553 13 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.553 13 G C 0.231 174.943 174.900 -0.313 0.000 1.439 13 G CA 0.193 45.210 45.100 -0.138 0.000 0.879 13 G HN 1.590 nan 8.290 nan 0.000 0.545 14 S N -1.197 114.294 115.700 -0.347 0.000 2.578 14 S HA 0.566 5.035 4.470 -0.001 0.000 0.231 14 S C 1.841 176.315 174.600 -0.210 0.000 0.994 14 S CA 0.939 58.769 58.200 -0.617 0.000 0.956 14 S CB 1.093 64.031 63.200 -0.437 0.000 0.870 14 S HN 2.080 nan 8.310 nan 0.000 0.494 15 A N 1.857 124.608 122.820 -0.115 0.000 2.169 15 A HA 0.288 4.608 4.320 -0.001 0.000 0.212 15 A C 0.850 178.443 177.584 0.015 0.000 1.153 15 A CA 0.809 52.825 52.037 -0.035 0.000 0.756 15 A CB -0.281 18.695 19.000 -0.040 0.000 0.813 15 A HN 0.721 nan 8.150 nan 0.000 0.471 16 D N -2.437 117.989 120.400 0.045 0.000 2.781 16 D HA 0.166 4.806 4.640 -0.001 0.000 0.295 16 D C 0.671 177.085 176.300 0.191 0.000 1.143 16 D CA 0.068 54.121 54.000 0.090 0.000 1.076 16 D CB -0.025 40.804 40.800 0.047 0.000 1.444 16 D HN -0.036 nan 8.370 nan 0.000 0.567 17 E N 0.091 120.381 120.200 0.150 0.000 2.427 17 E HA -0.022 4.328 4.350 -0.001 0.000 0.196 17 E C 1.583 178.301 176.600 0.197 0.000 1.028 17 E CA 0.787 57.272 56.400 0.142 0.000 0.864 17 E CB -0.408 29.352 29.700 0.100 0.000 0.813 17 E HN 0.460 nan 8.360 nan 0.000 0.514 18 A N 3.264 126.244 122.820 0.266 0.000 1.884 18 A HA -0.285 4.035 4.320 -0.001 0.000 0.219 18 A C 2.278 180.182 177.584 0.533 0.000 1.197 18 A CA 2.240 54.521 52.037 0.406 0.000 0.637 18 A CB -1.420 17.683 19.000 0.170 0.000 0.827 18 A HN 0.669 nan 8.150 nan 0.000 0.450 19 H N -0.758 118.416 119.070 0.172 0.000 2.421 19 H HA 0.092 4.647 4.556 -0.001 0.000 0.298 19 H C 1.993 177.423 175.328 0.170 0.000 1.087 19 H CA 1.727 57.795 56.048 0.032 0.000 1.330 19 H CB -0.961 28.413 29.762 -0.647 0.000 1.388 19 H HN 0.412 nan 8.280 nan 0.000 0.526 20 A N 1.772 124.276 122.820 -0.526 0.000 1.970 20 A HA 0.100 4.420 4.320 -0.001 0.000 0.216 20 A C 2.830 180.389 177.584 -0.041 0.000 1.170 20 A CA 0.640 52.479 52.037 -0.330 0.000 0.645 20 A CB -0.645 18.139 19.000 -0.360 0.000 0.816 20 A HN 0.354 nan 8.150 nan 0.000 0.447 21 L N -0.733 120.517 121.223 0.045 0.000 2.083 21 L HA -0.254 4.086 4.340 -0.001 0.000 0.209 21 L C 2.637 179.482 176.870 -0.042 0.000 1.083 21 L CA 1.178 56.043 54.840 0.042 0.000 0.752 21 L CB -1.002 41.129 42.059 0.119 0.000 0.899 21 L HN 0.445 nan 8.230 nan 0.000 0.433 22 C N 0.295 119.593 119.300 -0.003 0.000 2.413 22 C HA -0.162 4.297 4.460 -0.001 0.000 0.276 22 C C 2.832 177.739 174.990 -0.138 0.000 1.236 22 C CA 0.852 59.828 59.018 -0.070 0.000 1.735 22 C CB -0.724 27.154 27.740 0.231 0.000 2.031 22 C HN 0.451 nan 8.230 nan 0.000 0.474 23 K N 0.469 120.838 120.400 -0.051 0.000 2.097 23 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 23 K C 2.240 178.803 176.600 -0.062 0.000 1.049 23 K CA 1.488 57.690 56.287 -0.140 0.000 0.933 23 K CB -0.487 32.013 32.500 0.001 0.000 0.717 23 K HN 0.608 nan 8.250 nan 0.000 0.442 24 G N 1.277 110.095 108.800 0.031 0.000 2.459 24 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 24 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 24 G C 1.591 176.496 174.900 0.007 0.000 1.183 24 G CA 0.819 45.962 45.100 0.072 0.000 0.776 24 G HN 0.098 nan 8.290 nan 0.000 0.552 25 V N 0.940 120.809 119.914 -0.075 0.000 2.332 25 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 25 V C 2.932 178.941 176.094 -0.141 0.000 1.055 25 V CA 2.237 64.469 62.300 -0.114 0.000 1.038 25 V CB -0.373 31.349 31.823 -0.170 0.000 0.651 25 V HN 0.396 nan 8.190 nan 0.000 0.450 26 M N -1.756 117.721 119.600 -0.206 0.000 2.099 26 M HA -0.154 4.325 4.480 -0.001 0.000 0.262 26 M C 2.288 178.464 176.300 -0.207 0.000 1.067 26 M CA 2.022 57.159 55.300 -0.272 0.000 1.124 26 M CB -0.504 31.852 32.600 -0.407 0.000 1.353 26 M HN 0.311 nan 8.290 nan 0.000 0.410 27 Y N 0.279 120.525 120.300 -0.089 0.000 2.333 27 Y HA -0.103 4.447 4.550 -0.001 0.000 0.290 27 Y C 2.553 178.410 175.900 -0.072 0.000 1.144 27 Y CA 1.382 59.443 58.100 -0.065 0.000 1.228 27 Y CB -1.397 37.038 38.460 -0.041 0.000 0.985 27 Y HN 0.261 nan 8.280 nan 0.000 0.542 28 G N -0.712 108.124 108.800 0.060 0.000 2.404 28 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.215 28 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.215 28 G C 1.776 176.644 174.900 -0.053 0.000 1.174 28 G CA 1.307 46.408 45.100 0.002 0.000 0.780 28 G HN 0.284 nan 8.290 nan 0.000 0.537 29 V N 0.690 120.529 119.914 -0.125 0.000 2.453 29 V HA 0.260 4.380 4.120 -0.001 0.000 0.247 29 V C 1.749 177.733 176.094 -0.182 0.000 1.048 29 V CA 1.565 63.724 62.300 -0.235 0.000 1.049 29 V CB -0.199 31.340 31.823 -0.474 0.000 0.672 29 V HN 0.461 nan 8.190 nan 0.000 0.457 30 A N 0.402 123.150 122.820 -0.120 0.000 2.978 30 A HA 0.537 4.857 4.320 -0.001 0.000 0.341 30 A C -1.372 176.228 177.584 0.027 0.000 1.105 30 A CA -0.962 51.038 52.037 -0.062 0.000 0.819 30 A CB 0.385 19.334 19.000 -0.085 0.000 1.080 30 A HN 0.285 nan 8.150 nan 0.000 0.476 31 P HA -0.134 nan 4.420 nan 0.000 0.222 31 P C 1.261 178.614 177.300 0.089 0.000 1.147 31 P CA 1.567 64.718 63.100 0.085 0.000 0.790 31 P CB 0.275 31.996 31.700 0.034 0.000 0.780 32 A N -0.294 122.562 122.820 0.060 0.000 2.167 32 A HA 0.328 4.648 4.320 -0.001 0.000 0.214 32 A C 1.415 179.050 177.584 0.084 0.000 1.151 32 A CA 0.405 52.476 52.037 0.057 0.000 0.735 32 A CB -0.839 18.179 19.000 0.031 0.000 0.802 32 A HN 0.287 nan 8.150 nan 0.000 0.467 33 A N -0.155 122.725 122.820 0.101 0.000 2.371 33 A HA 0.522 4.842 4.320 -0.001 0.000 0.257 33 A C 0.257 177.935 177.584 0.157 0.000 1.089 33 A CA 0.055 52.147 52.037 0.091 0.000 0.794 33 A CB 0.010 19.015 19.000 0.009 0.000 1.029 33 A HN 0.204 nan 8.150 nan 0.000 0.488 34 T N 2.731 117.368 114.554 0.138 0.000 2.749 34 T HA 0.492 4.842 4.350 -0.001 0.000 0.287 34 T C -0.149 174.620 174.700 0.115 0.000 0.970 34 T CA 0.206 62.407 62.100 0.169 0.000 0.980 34 T CB 0.158 69.121 68.868 0.158 0.000 0.924 34 T HN 0.409 nan 8.240 nan 0.000 0.456 35 I N 3.388 124.023 120.570 0.108 0.000 2.321 35 I HA 0.505 4.674 4.170 -0.001 0.000 0.291 35 I C -0.277 175.937 176.117 0.160 0.000 0.998 35 I CA -0.897 60.428 61.300 0.042 0.000 1.227 35 I CB 1.551 39.451 38.000 -0.166 0.000 1.368 35 I HN 0.252 nan 8.210 nan 0.000 0.466 36 V N 6.290 126.313 119.914 0.183 0.000 2.540 36 V HA 0.385 4.505 4.120 -0.001 0.000 0.302 36 V C -0.730 175.496 176.094 0.219 0.000 1.035 36 V CA -0.553 61.877 62.300 0.216 0.000 0.873 36 V CB 2.105 34.079 31.823 0.251 0.000 0.992 36 V HN 0.576 nan 8.190 nan 0.000 0.428 37 D N 5.457 125.985 120.400 0.212 0.000 2.390 37 D HA 0.280 4.919 4.640 -0.001 0.000 0.249 37 D C 1.004 177.317 176.300 0.021 0.000 1.144 37 D CA 0.230 54.306 54.000 0.127 0.000 0.880 37 D CB 1.945 42.837 40.800 0.153 0.000 1.182 37 D HN 0.475 nan 8.370 nan 0.000 0.451 38 I N 0.607 121.116 120.570 -0.103 0.000 2.188 38 I HA -0.097 4.072 4.170 -0.001 0.000 0.237 38 I C 1.357 177.363 176.117 -0.186 0.000 1.073 38 I CA 0.952 62.185 61.300 -0.111 0.000 1.359 38 I CB 0.203 38.120 38.000 -0.139 0.000 1.083 38 I HN 0.350 nan 8.210 nan 0.000 0.412 39 T N -2.107 112.242 114.554 -0.342 0.000 2.907 39 T HA 0.250 4.600 4.350 -0.001 0.000 0.344 39 T C -0.506 173.839 174.700 -0.591 0.000 1.675 39 T CA -0.631 61.256 62.100 -0.354 0.000 1.076 39 T CB 0.678 69.389 68.868 -0.261 0.000 1.483 39 T HN 0.192 nan 8.240 nan 0.000 0.487 40 H N 1.345 120.290 119.070 -0.209 0.000 2.755 40 H HA 0.269 4.824 4.556 -0.000 0.000 0.273 40 H C -0.055 175.162 175.328 -0.185 0.000 1.055 40 H CA -0.117 55.773 56.048 -0.262 0.000 1.191 40 H CB 0.759 30.305 29.762 -0.360 0.000 1.536 40 H HN 0.517 nan 8.280 nan 0.000 0.529 41 D N 1.728 122.091 120.400 -0.062 0.000 2.706 41 D HA 0.077 4.717 4.640 -0.001 0.000 0.236 41 D C 0.296 176.624 176.300 0.046 0.000 1.231 41 D CA 0.001 53.981 54.000 -0.034 0.000 0.828 41 D CB 0.941 41.711 40.800 -0.050 0.000 1.015 41 D HN -0.004 nan 8.370 nan 0.000 0.484 42 V N 1.552 121.499 119.914 0.055 0.000 2.585 42 V HA 0.144 4.264 4.120 -0.001 0.000 0.296 42 V C 1.111 177.165 176.094 -0.067 0.000 1.035 42 V CA -0.807 61.519 62.300 0.043 0.000 1.084 42 V CB 0.711 32.509 31.823 -0.043 0.000 0.953 42 V HN 0.266 nan 8.190 nan 0.000 0.483 43 A N 8.136 130.906 122.820 -0.083 0.000 2.561 43 A HA 0.290 4.609 4.320 -0.001 0.000 0.234 43 A C -2.113 175.344 177.584 -0.211 0.000 1.055 43 A CA -0.674 51.289 52.037 -0.123 0.000 0.756 43 A CB -0.549 18.397 19.000 -0.090 0.000 0.986 43 A HN 0.730 nan 8.150 nan 0.000 0.505 44 P HA 0.230 nan 4.420 nan 0.000 0.264 44 P C -0.046 176.808 177.300 -0.743 0.000 1.193 44 P CA 0.423 63.048 63.100 -0.792 0.000 0.763 44 P CB -0.176 30.820 31.700 -1.173 0.000 0.810 45 F N -0.004 119.950 119.950 0.007 0.000 2.705 45 F HA -0.235 4.291 4.527 -0.001 0.000 0.413 45 F C 0.666 176.462 175.800 -0.007 0.000 0.588 45 F CA 0.481 58.489 58.000 0.014 0.000 1.187 45 F CB -2.384 36.623 39.000 0.011 0.000 1.737 45 F HN 0.297 nan 8.300 nan 0.000 0.285 46 D N 1.978 122.409 120.400 0.052 0.000 2.498 46 D HA 0.350 4.989 4.640 -0.001 0.000 0.229 46 D C 1.339 177.615 176.300 -0.040 0.000 1.188 46 D CA 0.389 54.391 54.000 0.002 0.000 1.028 46 D CB 0.646 41.410 40.800 -0.060 0.000 1.087 46 D HN 0.084 nan 8.370 nan 0.000 0.510 47 V N 4.155 124.065 119.914 -0.006 0.000 2.287 47 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 47 V C 2.628 178.671 176.094 -0.086 0.000 1.053 47 V CA 1.800 64.075 62.300 -0.043 0.000 1.027 47 V CB -0.473 31.333 31.823 -0.029 0.000 0.646 47 V HN 0.499 nan 8.190 nan 0.000 0.447 48 R N 0.173 120.641 120.500 -0.053 0.000 2.080 48 R HA -0.259 4.081 4.340 -0.001 0.000 0.236 48 R C 2.451 178.717 176.300 -0.057 0.000 1.137 48 R CA 2.327 58.420 56.100 -0.012 0.000 0.943 48 R CB -0.394 29.940 30.300 0.056 0.000 0.846 48 R HN 0.696 nan 8.270 nan 0.000 0.431 49 E N -0.860 119.236 120.200 -0.175 0.000 2.058 49 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 49 E C 1.860 178.052 176.600 -0.679 0.000 0.997 49 E CA 1.556 57.686 56.400 -0.451 0.000 0.801 49 E CB -0.435 28.978 29.700 -0.479 0.000 0.746 49 E HN 0.540 nan 8.360 nan 0.000 0.450 50 G N 0.752 109.310 108.800 -0.402 0.000 2.476 50 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.218 50 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.218 50 G C 1.694 176.530 174.900 -0.107 0.000 1.164 50 G CA 1.334 46.295 45.100 -0.232 0.000 0.768 50 G HN 0.463 nan 8.290 nan 0.000 0.560 51 A N 0.353 123.111 122.820 -0.102 0.000 1.933 51 A HA 0.095 4.415 4.320 -0.001 0.000 0.218 51 A C 2.469 180.193 177.584 0.232 0.000 1.175 51 A CA 1.390 53.388 52.037 -0.065 0.000 0.628 51 A CB -0.374 18.397 19.000 -0.382 0.000 0.814 51 A HN 0.375 nan 8.150 nan 0.000 0.444 52 L N -1.662 119.732 121.223 0.284 0.000 2.056 52 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 52 L C 2.343 179.431 176.870 0.363 0.000 1.078 52 L CA 0.958 56.004 54.840 0.342 0.000 0.749 52 L CB -0.548 41.634 42.059 0.206 0.000 0.901 52 L HN 0.317 nan 8.230 nan 0.000 0.433 53 F N -0.033 119.984 119.950 0.111 0.000 2.269 53 F HA -0.152 4.375 4.527 -0.001 0.000 0.301 53 F C 2.185 178.024 175.800 0.066 0.000 1.082 53 F CA 0.941 58.978 58.000 0.060 0.000 1.360 53 F CB -0.816 38.180 39.000 -0.005 0.000 1.041 53 F HN 0.040 nan 8.300 nan 0.000 0.512 54 L N -1.232 120.141 121.223 0.250 0.000 2.509 54 L HA 0.092 4.431 4.340 -0.001 0.000 0.222 54 L C 2.508 179.474 176.870 0.160 0.000 1.123 54 L CA 0.489 55.417 54.840 0.147 0.000 0.856 54 L CB -0.751 41.355 42.059 0.078 0.000 0.985 54 L HN 0.028 nan 8.230 nan 0.000 0.456 55 A N 0.679 123.630 122.820 0.217 0.000 1.881 55 A HA -0.336 3.983 4.320 -0.001 0.000 0.219 55 A C 1.870 179.552 177.584 0.163 0.000 1.215 55 A CA 2.626 54.779 52.037 0.194 0.000 0.648 55 A CB -0.659 18.448 19.000 0.179 0.000 0.832 55 A HN 0.385 nan 8.150 nan 0.000 0.455 56 D N -1.654 118.860 120.400 0.190 0.000 2.328 56 D HA 0.171 4.810 4.640 -0.001 0.000 0.226 56 D C 1.476 177.922 176.300 0.244 0.000 1.066 56 D CA 0.389 54.515 54.000 0.210 0.000 0.861 56 D CB 0.134 41.068 40.800 0.223 0.000 0.912 56 D HN 0.131 nan 8.370 nan 0.000 0.521 57 V N 1.213 121.245 119.914 0.198 0.000 2.307 57 V HA -0.101 4.018 4.120 -0.001 0.000 0.245 57 V C -0.603 175.615 176.094 0.206 0.000 1.045 57 V CA 1.431 63.842 62.300 0.185 0.000 1.024 57 V CB -1.154 30.664 31.823 -0.008 0.000 0.651 57 V HN 0.216 nan 8.190 nan 0.000 0.449 58 P HA -0.218 nan 4.420 nan 0.000 0.217 58 P C 1.552 178.970 177.300 0.197 0.000 1.151 58 P CA 1.917 65.107 63.100 0.151 0.000 0.849 58 P CB -0.059 31.715 31.700 0.122 0.000 0.787 59 H N -1.636 117.509 119.070 0.126 0.000 2.448 59 H HA 0.150 4.705 4.556 -0.001 0.000 0.292 59 H C 1.706 177.095 175.328 0.102 0.000 1.035 59 H CA 1.486 57.592 56.048 0.097 0.000 1.349 59 H CB -0.278 29.528 29.762 0.073 0.000 1.425 59 H HN -0.122 nan 8.280 nan 0.000 0.539 60 S N -0.591 115.128 115.700 0.032 0.000 2.461 60 S HA 0.094 4.563 4.470 -0.001 0.000 0.228 60 S C -0.153 174.359 174.600 -0.147 0.000 1.005 60 S CA 0.132 58.287 58.200 -0.074 0.000 0.942 60 S CB 0.016 63.279 63.200 0.105 0.000 0.776 60 S HN 0.213 nan 8.310 nan 0.000 0.514 61 F N 2.216 122.120 119.950 -0.076 0.000 2.422 61 F HA 0.420 4.947 4.527 -0.001 0.000 0.333 61 F C -2.053 173.682 175.800 -0.107 0.000 1.095 61 F CA -2.537 55.416 58.000 -0.078 0.000 1.038 61 F CB 1.039 40.011 39.000 -0.047 0.000 1.156 61 F HN -0.066 nan 8.300 nan 0.000 0.483 62 P HA 0.025 nan 4.420 nan 0.000 0.272 62 P C -0.114 177.136 177.300 -0.084 0.000 1.254 62 P CA -0.014 63.026 63.100 -0.101 0.000 0.795 62 P CB 0.609 32.181 31.700 -0.213 0.000 1.022 63 A N 0.401 123.214 122.820 -0.011 0.000 2.066 63 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 63 A C 1.424 179.044 177.584 0.060 0.000 1.157 63 A CA 1.396 53.464 52.037 0.052 0.000 0.670 63 A CB -1.744 17.301 19.000 0.075 0.000 0.804 63 A HN 0.799 nan 8.150 nan 0.000 0.453 64 H N -1.414 117.655 119.070 -0.001 0.000 2.645 64 H HA 0.385 4.941 4.556 -0.001 0.000 0.300 64 H C -0.361 175.052 175.328 0.141 0.000 1.065 64 H CA 0.418 56.390 56.048 -0.127 0.000 1.173 64 H CB -0.861 28.804 29.762 -0.162 0.000 1.383 64 H HN 0.070 nan 8.280 nan 0.000 0.566 65 T N 1.120 115.733 114.554 0.099 0.000 2.837 65 T HA 0.374 4.723 4.350 -0.001 0.000 0.285 65 T C -0.153 174.636 174.700 0.148 0.000 0.984 65 T CA -0.798 61.358 62.100 0.094 0.000 1.049 65 T CB 2.007 70.908 68.868 0.055 0.000 0.947 65 T HN 0.151 nan 8.240 nan 0.000 0.472 66 V N 4.508 124.464 119.914 0.070 0.000 2.350 66 V HA 0.357 4.477 4.120 -0.001 0.000 0.276 66 V C 0.154 176.220 176.094 -0.048 0.000 1.028 66 V CA -0.742 61.546 62.300 -0.019 0.000 0.860 66 V CB 0.867 32.667 31.823 -0.038 0.000 0.990 66 V HN 0.793 nan 8.190 nan 0.000 0.453 67 I N 5.003 125.537 120.570 -0.060 0.000 2.308 67 I HA 0.195 4.365 4.170 -0.001 0.000 0.293 67 I C 0.252 176.363 176.117 -0.011 0.000 1.078 67 I CA 0.263 61.520 61.300 -0.071 0.000 1.292 67 I CB 0.590 38.542 38.000 -0.080 0.000 1.423 67 I HN 0.640 nan 8.210 nan 0.000 0.493 68 C N 7.317 126.638 119.300 0.036 0.000 2.251 68 C HA 0.863 5.322 4.460 -0.001 0.000 0.323 68 C C 0.229 175.382 174.990 0.271 0.000 1.241 68 C CA -0.224 58.863 59.018 0.116 0.000 1.601 68 C CB -0.785 26.970 27.740 0.025 0.000 2.251 68 C HN 0.834 nan 8.230 nan 0.000 0.488 69 A N 5.910 128.873 122.820 0.237 0.000 2.427 69 A HA 0.791 5.111 4.320 -0.001 0.000 0.298 69 A C -1.375 176.377 177.584 0.280 0.000 1.036 69 A CA -0.480 51.677 52.037 0.201 0.000 0.701 69 A CB 0.942 19.984 19.000 0.069 0.000 1.250 69 A HN 1.447 nan 8.150 nan 0.000 0.412 70 Y N -0.111 120.306 120.300 0.194 0.000 2.361 70 Y HA 0.708 5.257 4.550 -0.000 0.000 0.328 70 Y C -1.558 174.446 175.900 0.173 0.000 1.044 70 Y CA -1.335 56.881 58.100 0.193 0.000 1.085 70 Y CB 1.433 40.102 38.460 0.349 0.000 1.194 70 Y HN 0.356 nan 8.280 nan 0.000 0.438 71 V N 6.178 126.222 119.914 0.217 0.000 2.398 71 V HA 0.263 4.382 4.120 -0.001 0.000 0.282 71 V C -1.200 175.063 176.094 0.281 0.000 1.014 71 V CA -0.521 61.897 62.300 0.197 0.000 0.838 71 V CB 0.998 32.853 31.823 0.054 0.000 1.018 71 V HN 0.920 nan 8.190 nan 0.000 0.432 72 Y N 6.715 127.185 120.300 0.283 0.000 2.470 72 Y HA 0.306 4.856 4.550 -0.000 0.000 0.352 72 Y C -1.476 174.529 175.900 0.173 0.000 0.967 72 Y CA -1.918 56.322 58.100 0.233 0.000 1.121 72 Y CB 2.065 40.699 38.460 0.290 0.000 1.149 72 Y HN 0.539 nan 8.280 nan 0.000 0.641 73 P HA -0.109 nan 4.420 nan 0.000 0.234 73 P C 0.149 177.513 177.300 0.106 0.000 1.167 73 P CA 1.112 64.335 63.100 0.205 0.000 0.763 73 P CB 0.318 32.096 31.700 0.130 0.000 0.835 74 E N -0.809 119.524 120.200 0.222 0.000 2.437 74 E HA 0.035 4.385 4.350 -0.001 0.000 0.189 74 E C 0.702 177.260 176.600 -0.071 0.000 1.054 74 E CA -0.035 56.443 56.400 0.131 0.000 0.874 74 E CB -0.636 29.192 29.700 0.215 0.000 1.011 74 E HN 0.061 nan 8.360 nan 0.000 0.474 75 T N 0.040 114.384 114.554 -0.350 0.000 2.933 75 T HA 0.207 4.557 4.350 -0.001 0.000 0.306 75 T C 1.227 175.404 174.700 -0.872 0.000 1.045 75 T CA 1.195 62.693 62.100 -1.003 0.000 1.143 75 T CB 0.170 68.581 68.868 -0.762 0.000 1.003 75 T HN 0.532 nan 8.240 nan 0.000 0.540 76 G N 3.259 111.159 108.800 -1.500 0.000 2.147 76 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.244 76 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.244 76 G C 0.301 175.007 174.900 -0.322 0.000 1.005 76 G CA 0.977 45.576 45.100 -0.835 0.000 0.713 76 G HN 1.450 nan 8.290 nan 0.000 0.515 77 T N -4.749 109.663 114.554 -0.237 0.000 2.633 77 T HA 0.809 5.159 4.350 -0.001 0.000 0.262 77 T C 1.637 176.325 174.700 -0.019 0.000 0.920 77 T CA 0.611 62.661 62.100 -0.082 0.000 1.062 77 T CB 1.102 69.926 68.868 -0.074 0.000 1.390 77 T HN 1.303 nan 8.240 nan 0.000 0.549 78 A N 0.533 123.318 122.820 -0.059 0.000 2.119 78 A HA 0.236 4.556 4.320 -0.001 0.000 0.217 78 A C 1.606 178.956 177.584 -0.390 0.000 1.153 78 A CA 1.252 53.187 52.037 -0.170 0.000 0.692 78 A CB -1.261 17.668 19.000 -0.118 0.000 0.799 78 A HN 1.043 nan 8.150 nan 0.000 0.458 79 T N 1.098 115.569 114.554 -0.138 0.000 2.743 79 T HA 0.260 4.610 4.350 -0.001 0.000 0.290 79 T C 0.054 174.822 174.700 0.113 0.000 0.908 79 T CA -0.579 61.486 62.100 -0.058 0.000 1.092 79 T CB -0.416 68.484 68.868 0.053 0.000 0.882 79 T HN 0.380 nan 8.240 nan 0.000 0.531 80 H N 3.175 122.361 119.070 0.193 0.000 2.544 80 H HA 0.326 4.882 4.556 -0.001 0.000 0.365 80 H C 0.821 176.266 175.328 0.196 0.000 1.268 80 H CA -0.438 55.737 56.048 0.213 0.000 1.400 80 H CB 0.762 30.594 29.762 0.117 0.000 1.538 80 H HN 0.576 nan 8.280 nan 0.000 0.597 81 T N 2.524 117.288 114.554 0.349 0.000 2.889 81 T HA 0.452 4.802 4.350 -0.001 0.000 0.291 81 T C 0.810 175.577 174.700 0.112 0.000 0.995 81 T CA -0.573 61.640 62.100 0.187 0.000 1.092 81 T CB 0.236 69.222 68.868 0.197 0.000 0.954 81 T HN 0.411 nan 8.240 nan 0.000 0.506 82 I N -0.397 120.210 120.570 0.061 0.000 2.797 82 I HA 0.936 5.106 4.170 -0.001 0.000 0.307 82 I C -0.506 175.632 176.117 0.034 0.000 1.033 82 I CA -1.563 59.766 61.300 0.049 0.000 1.071 82 I CB 2.009 40.032 38.000 0.038 0.000 1.255 82 I HN 0.615 nan 8.210 nan 0.000 0.445 83 A N 3.996 126.841 122.820 0.041 0.000 2.371 83 A HA 0.859 5.179 4.320 -0.001 0.000 0.311 83 A C -1.008 176.601 177.584 0.041 0.000 1.068 83 A CA -0.602 51.448 52.037 0.022 0.000 0.744 83 A CB 1.744 20.742 19.000 -0.004 0.000 1.239 83 A HN 0.559 nan 8.150 nan 0.000 0.435 84 V N 1.897 121.820 119.914 0.015 0.000 2.760 84 V HA 0.574 4.694 4.120 -0.001 0.000 0.309 84 V C -0.077 176.019 176.094 0.004 0.000 1.077 84 V CA -0.706 61.608 62.300 0.025 0.000 0.910 84 V CB 1.990 33.823 31.823 0.016 0.000 1.008 84 V HN 0.989 nan 8.190 nan 0.000 0.424 85 R N 3.378 123.891 120.500 0.022 0.000 2.338 85 R HA 0.497 4.836 4.340 -0.001 0.000 0.317 85 R C -0.114 176.206 176.300 0.032 0.000 0.968 85 R CA -0.438 55.672 56.100 0.017 0.000 0.849 85 R CB 0.981 31.297 30.300 0.027 0.000 1.128 85 R HN 0.948 nan 8.270 nan 0.000 0.448 86 N N 1.930 120.652 118.700 0.037 0.000 2.476 86 N HA 0.027 4.767 4.740 -0.001 0.000 0.287 86 N C 0.141 175.681 175.510 0.051 0.000 1.262 86 N CA -0.403 52.672 53.050 0.043 0.000 0.980 86 N CB 0.478 38.991 38.487 0.044 0.000 1.163 86 N HN 0.622 nan 8.380 nan 0.000 0.592 87 E N -0.927 119.303 120.200 0.049 0.000 2.208 87 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 87 E C 1.170 177.805 176.600 0.057 0.000 0.988 87 E CA 0.647 57.076 56.400 0.049 0.000 0.828 87 E CB 0.036 29.761 29.700 0.042 0.000 0.763 87 E HN 0.601 nan 8.360 nan 0.000 0.478 88 K N -0.772 119.667 120.400 0.066 0.000 2.288 88 K HA -0.083 4.237 4.320 -0.001 0.000 0.201 88 K C 1.068 177.719 176.600 0.085 0.000 1.048 88 K CA 1.040 57.372 56.287 0.074 0.000 0.956 88 K CB 0.250 32.799 32.500 0.082 0.000 0.746 88 K HN 0.232 nan 8.250 nan 0.000 0.461 89 G N 0.296 109.154 108.800 0.096 0.000 2.184 89 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.206 89 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.206 89 G C -0.371 174.659 174.900 0.216 0.000 0.995 89 G CA -0.048 45.135 45.100 0.138 0.000 0.651 89 G HN 0.388 nan 8.290 nan 0.000 0.511 90 Q N -0.254 119.638 119.800 0.153 0.000 2.443 90 Q HA 0.686 5.026 4.340 -0.001 0.000 0.232 90 Q C 0.321 176.335 176.000 0.024 0.000 1.026 90 Q CA 0.122 56.011 55.803 0.143 0.000 0.924 90 Q CB 0.989 29.783 28.738 0.093 0.000 1.256 90 Q HN 0.437 nan 8.270 nan 0.000 0.519 91 L N 1.697 122.870 121.223 -0.084 0.000 2.342 91 L HA 0.567 4.907 4.340 -0.001 0.000 0.271 91 L C -1.123 175.700 176.870 -0.078 0.000 1.008 91 L CA -0.815 53.937 54.840 -0.148 0.000 0.818 91 L CB 1.125 42.985 42.059 -0.333 0.000 1.296 91 L HN 0.375 nan 8.230 nan 0.000 0.427 92 L N 2.999 124.191 121.223 -0.052 0.000 2.431 92 L HA 0.691 5.031 4.340 -0.001 0.000 0.266 92 L C -0.877 175.984 176.870 -0.016 0.000 0.978 92 L CA -0.442 54.382 54.840 -0.027 0.000 0.822 92 L CB 2.234 44.285 42.059 -0.012 0.000 1.310 92 L HN 0.160 nan 8.230 nan 0.000 0.409 93 V N 1.268 121.182 119.914 -0.000 0.000 2.577 93 V HA 1.019 5.138 4.120 -0.001 0.000 0.303 93 V C 0.111 176.235 176.094 0.050 0.000 1.042 93 V CA -0.347 61.964 62.300 0.018 0.000 0.872 93 V CB 1.482 33.312 31.823 0.013 0.000 0.998 93 V HN 0.913 nan 8.190 nan 0.000 0.423 94 G N 4.402 113.225 108.800 0.038 0.000 2.506 94 G HA2 0.632 4.592 3.960 -0.001 0.000 0.292 94 G HA3 0.632 4.592 3.960 -0.001 0.000 0.292 94 G C -3.486 171.377 174.900 -0.061 0.000 1.425 94 G CA -0.944 44.175 45.100 0.031 0.000 0.788 94 G HN 0.465 nan 8.290 nan 0.000 0.490 95 P HA 0.088 nan 4.420 nan 0.000 0.269 95 P C -0.458 176.708 177.300 -0.223 0.000 1.209 95 P CA -0.195 62.602 63.100 -0.504 0.000 0.776 95 P CB 0.808 31.846 31.700 -1.102 0.000 0.876 96 N N 2.861 121.488 118.700 -0.122 0.000 3.245 96 N HA -0.021 4.719 4.740 -0.001 0.000 0.296 96 N C 0.206 175.677 175.510 -0.064 0.000 1.254 96 N CA -0.128 52.889 53.050 -0.055 0.000 1.190 96 N CB -1.179 37.316 38.487 0.013 0.000 1.460 96 N HN 0.295 nan 8.380 nan 0.000 0.538 97 N N -0.121 118.521 118.700 -0.097 0.000 2.143 97 N HA 0.205 4.945 4.740 -0.001 0.000 0.229 97 N C 0.915 176.378 175.510 -0.079 0.000 1.294 97 N CA 0.216 53.223 53.050 -0.072 0.000 0.883 97 N CB 0.336 38.782 38.487 -0.069 0.000 1.148 97 N HN 0.198 nan 8.380 nan 0.000 0.511 98 G N 0.452 109.190 108.800 -0.103 0.000 2.231 98 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.206 98 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.206 98 G C 0.638 175.412 174.900 -0.210 0.000 0.996 98 G CA 0.186 45.198 45.100 -0.147 0.000 0.645 98 G HN 0.270 nan 8.290 nan 0.000 0.498 99 L N 1.035 122.162 121.223 -0.161 0.000 2.081 99 L HA 0.188 4.527 4.340 -0.001 0.000 0.212 99 L C 2.330 179.100 176.870 -0.167 0.000 1.080 99 L CA 2.465 57.212 54.840 -0.156 0.000 0.754 99 L CB -0.289 41.712 42.059 -0.097 0.000 0.893 99 L HN 0.423 nan 8.230 nan 0.000 0.433 100 L N -1.486 119.653 121.223 -0.139 0.000 2.591 100 L HA 0.042 4.382 4.340 -0.001 0.000 0.228 100 L C 2.180 178.971 176.870 -0.133 0.000 1.133 100 L CA 0.089 54.867 54.840 -0.102 0.000 0.880 100 L CB -0.468 41.557 42.059 -0.055 0.000 1.033 100 L HN 0.141 nan 8.230 nan 0.000 0.450 101 S N 0.610 116.151 115.700 -0.265 0.000 2.368 101 S HA -0.179 4.291 4.470 -0.001 0.000 0.226 101 S C 1.644 176.176 174.600 -0.114 0.000 1.044 101 S CA 1.752 59.777 58.200 -0.292 0.000 1.062 101 S CB -0.243 62.608 63.200 -0.583 0.000 0.931 101 S HN 0.360 nan 8.310 nan 0.000 0.440 102 F N 1.233 121.162 119.950 -0.035 0.000 2.416 102 F HA 0.343 4.870 4.527 -0.000 0.000 0.296 102 F C 2.410 178.190 175.800 -0.033 0.000 1.099 102 F CA -0.331 57.630 58.000 -0.065 0.000 1.427 102 F CB -1.349 37.601 39.000 -0.083 0.000 1.079 102 F HN 0.159 nan 8.300 nan 0.000 0.536 103 A N 0.522 123.418 122.820 0.127 0.000 1.933 103 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 103 A C 2.236 179.859 177.584 0.064 0.000 1.175 103 A CA 1.349 53.436 52.037 0.084 0.000 0.628 103 A CB -1.056 17.971 19.000 0.046 0.000 0.814 103 A HN 0.380 nan 8.150 nan 0.000 0.444 104 L N -0.578 120.672 121.223 0.045 0.000 2.217 104 L HA -0.119 4.221 4.340 -0.001 0.000 0.211 104 L C 1.743 178.642 176.870 0.048 0.000 1.107 104 L CA 0.864 55.726 54.840 0.037 0.000 0.783 104 L CB -0.568 41.500 42.059 0.015 0.000 0.919 104 L HN 0.285 nan 8.230 nan 0.000 0.442 105 D N 0.652 121.094 120.400 0.070 0.000 2.144 105 D HA -0.152 4.488 4.640 -0.001 0.000 0.199 105 D C 2.230 178.550 176.300 0.033 0.000 0.984 105 D CA 1.502 55.533 54.000 0.052 0.000 0.834 105 D CB 0.090 40.920 40.800 0.050 0.000 0.955 105 D HN 0.314 nan 8.370 nan 0.000 0.465 106 A N -0.327 122.520 122.820 0.045 0.000 1.929 106 A HA 0.008 4.327 4.320 -0.001 0.000 0.216 106 A C 1.319 178.932 177.584 0.048 0.000 1.176 106 A CA 0.875 52.936 52.037 0.041 0.000 0.628 106 A CB 0.217 19.257 19.000 0.066 0.000 0.816 106 A HN 0.129 nan 8.150 nan 0.000 0.444 107 S N -0.001 115.730 115.700 0.053 0.000 2.511 107 S HA 0.509 4.978 4.470 -0.001 0.000 0.233 107 S C -3.159 171.466 174.600 0.043 0.000 1.104 107 S CA -1.446 56.785 58.200 0.051 0.000 1.129 107 S CB 0.865 64.104 63.200 0.065 0.000 1.159 107 S HN 0.010 nan 8.310 nan 0.000 0.451 108 P HA 0.218 nan 4.420 nan 0.000 0.269 108 P C -0.691 176.627 177.300 0.029 0.000 1.217 108 P CA -0.215 62.903 63.100 0.030 0.000 0.783 108 P CB 0.391 32.106 31.700 0.026 0.000 0.898 109 A N 2.296 125.130 122.820 0.024 0.000 2.524 109 A HA 0.133 4.453 4.320 -0.001 0.000 0.250 109 A C 1.229 178.827 177.584 0.024 0.000 1.078 109 A CA 0.058 52.108 52.037 0.023 0.000 0.761 109 A CB -0.539 18.471 19.000 0.016 0.000 1.012 109 A HN 0.416 nan 8.150 nan 0.000 0.500 110 V N 2.136 122.067 119.914 0.030 0.000 2.795 110 V HA 0.143 4.263 4.120 -0.001 0.000 0.243 110 V C 0.935 177.048 176.094 0.032 0.000 1.069 110 V CA 1.539 63.857 62.300 0.030 0.000 1.089 110 V CB -0.226 31.619 31.823 0.037 0.000 0.756 110 V HN 0.919 nan 8.190 nan 0.000 0.471 111 E N -0.902 119.324 120.200 0.044 0.000 2.331 111 E HA 0.528 4.878 4.350 -0.001 0.000 0.275 111 E C -1.931 174.718 176.600 0.080 0.000 0.895 111 E CA -0.465 55.972 56.400 0.063 0.000 0.753 111 E CB 2.269 32.035 29.700 0.109 0.000 1.216 111 E HN 0.393 nan 8.360 nan 0.000 0.434 112 C N 2.703 122.031 119.300 0.047 0.000 2.686 112 C HA 0.636 5.096 4.460 -0.001 0.000 0.318 112 C C -0.771 174.188 174.990 -0.051 0.000 1.160 112 C CA -0.945 58.102 59.018 0.047 0.000 1.396 112 C CB 0.658 28.396 27.740 -0.004 0.000 1.924 112 C HN 0.702 nan 8.230 nan 0.000 0.471 113 H N 0.051 119.113 119.070 -0.014 0.000 2.851 113 H HA 0.374 4.930 4.556 -0.001 0.000 0.372 113 H C -0.834 174.482 175.328 -0.020 0.000 1.158 113 H CA -0.412 55.624 56.048 -0.020 0.000 1.159 113 H CB 2.071 31.815 29.762 -0.029 0.000 1.757 113 H HN 0.699 nan 8.280 nan 0.000 0.546 114 E N 1.433 121.675 120.200 0.070 0.000 2.354 114 E HA 0.161 4.510 4.350 -0.001 0.000 0.269 114 E C -0.450 176.151 176.600 0.001 0.000 1.036 114 E CA -0.474 55.940 56.400 0.023 0.000 0.876 114 E CB 1.379 31.053 29.700 -0.044 0.000 1.009 114 E HN 0.159 nan 8.360 nan 0.000 0.416 115 V N 5.902 125.808 119.914 -0.013 0.000 2.372 115 V HA 0.056 4.176 4.120 -0.001 0.000 0.261 115 V C 0.751 176.784 176.094 -0.102 0.000 1.055 115 V CA 0.296 62.568 62.300 -0.047 0.000 0.930 115 V CB 0.114 31.917 31.823 -0.033 0.000 1.031 115 V HN 0.699 nan 8.190 nan 0.000 0.479 116 L N 2.705 123.860 121.223 -0.114 0.000 2.854 116 L HA 0.249 4.589 4.340 -0.001 0.000 0.249 116 L C 1.281 178.083 176.870 -0.114 0.000 1.091 116 L CA 0.285 55.042 54.840 -0.138 0.000 0.935 116 L CB 0.676 42.643 42.059 -0.154 0.000 1.367 116 L HN 0.615 nan 8.230 nan 0.000 0.524 117 S N 2.183 117.819 115.700 -0.107 0.000 2.488 117 S HA 0.164 4.633 4.470 -0.001 0.000 0.278 117 S C -1.269 173.255 174.600 -0.126 0.000 1.259 117 S CA -1.246 56.890 58.200 -0.106 0.000 1.061 117 S CB 0.810 63.946 63.200 -0.106 0.000 0.910 117 S HN -0.011 nan 8.310 nan 0.000 0.491 118 P HA -0.066 nan 4.420 nan 0.000 0.221 118 P C 0.362 177.582 177.300 -0.134 0.000 1.145 118 P CA 0.917 63.951 63.100 -0.110 0.000 0.795 118 P CB 0.024 31.677 31.700 -0.079 0.000 0.775 119 D N -0.369 119.939 120.400 -0.154 0.000 2.371 119 D HA -0.056 4.583 4.640 -0.001 0.000 0.221 119 D C 1.479 177.534 176.300 -0.407 0.000 0.986 119 D CA 0.752 54.632 54.000 -0.200 0.000 0.899 119 D CB -0.086 40.619 40.800 -0.159 0.000 0.902 119 D HN 0.225 nan 8.370 nan 0.000 0.530 120 V N -3.108 116.563 119.914 -0.406 0.000 3.176 120 V HA 0.363 4.483 4.120 -0.001 0.000 0.332 120 V C 0.388 176.324 176.094 -0.263 0.000 1.414 120 V CA -0.341 61.592 62.300 -0.612 0.000 1.133 120 V CB -0.384 31.208 31.823 -0.385 0.000 1.088 120 V HN -0.150 nan 8.190 nan 0.000 0.473 121 M N 1.314 120.804 119.600 -0.183 0.000 2.762 121 M HA 0.483 4.963 4.480 -0.001 0.000 0.306 121 M C -0.538 175.727 176.300 -0.059 0.000 1.223 121 M CA -0.485 54.748 55.300 -0.112 0.000 0.896 121 M CB 1.817 34.333 32.600 -0.141 0.000 1.684 121 M HN 0.143 nan 8.290 nan 0.000 0.491 122 N N 1.504 120.160 118.700 -0.072 0.000 2.500 122 N HA 0.107 4.846 4.740 -0.001 0.000 0.236 122 N C -1.331 174.143 175.510 -0.060 0.000 1.022 122 N CA -0.236 52.779 53.050 -0.060 0.000 0.935 122 N CB 0.746 39.175 38.487 -0.097 0.000 1.147 122 N HN 0.360 nan 8.380 nan 0.000 0.512 123 Q N 2.817 122.593 119.800 -0.041 0.000 2.261 123 Q HA 0.386 4.725 4.340 -0.001 0.000 0.252 123 Q C -1.901 174.087 176.000 -0.019 0.000 0.915 123 Q CA -1.456 54.328 55.803 -0.032 0.000 0.915 123 Q CB 0.681 29.402 28.738 -0.028 0.000 1.204 123 Q HN 0.594 nan 8.270 nan 0.000 0.421 124 P HA 0.258 nan 4.420 nan 0.000 0.281 124 P C -0.749 176.549 177.300 -0.003 0.000 1.249 124 P CA -0.626 62.471 63.100 -0.005 0.000 0.810 124 P CB 0.791 32.497 31.700 0.009 0.000 1.008 125 V N 2.073 121.985 119.914 -0.003 0.000 2.427 125 V HA 0.111 4.230 4.120 -0.001 0.000 0.268 125 V C 0.611 176.755 176.094 0.083 0.000 1.046 125 V CA 0.037 62.342 62.300 0.007 0.000 0.970 125 V CB 0.305 32.102 31.823 -0.043 0.000 1.001 125 V HN 0.604 nan 8.190 nan 0.000 0.476 126 T N 9.471 124.092 114.554 0.113 0.000 2.761 126 T HA 0.170 4.519 4.350 -0.001 0.000 0.296 126 T C -1.398 173.420 174.700 0.196 0.000 0.934 126 T CA -0.728 61.461 62.100 0.147 0.000 1.091 126 T CB 1.405 70.378 68.868 0.175 0.000 0.896 126 T HN 0.509 nan 8.240 nan 0.000 0.515 127 P HA -0.108 nan 4.420 nan 0.000 0.217 127 P C 1.488 178.712 177.300 -0.126 0.000 1.148 127 P CA 1.050 64.159 63.100 0.014 0.000 0.828 127 P CB -0.012 31.678 31.700 -0.017 0.000 0.783 128 T N -7.952 106.596 114.554 -0.011 0.000 3.086 128 T HA 0.055 4.404 4.350 -0.001 0.000 0.250 128 T C 0.179 174.928 174.700 0.082 0.000 1.074 128 T CA -0.184 61.894 62.100 -0.036 0.000 0.988 128 T CB -0.413 68.436 68.868 -0.031 0.000 0.988 128 T HN 0.022 nan 8.240 nan 0.000 0.530 129 W N 1.351 122.627 121.300 -0.041 0.000 1.485 129 W HA 0.481 5.140 4.660 -0.001 0.000 0.305 129 W C -0.610 175.925 176.519 0.027 0.000 0.879 129 W CA -2.609 54.723 57.345 -0.021 0.000 1.822 129 W CB -0.298 29.166 29.460 0.006 0.000 1.990 129 W HN 0.045 nan 8.180 nan 0.000 0.441 130 Y N 0.490 120.762 120.300 -0.047 0.000 2.256 130 Y HA -0.111 4.438 4.550 -0.001 0.000 0.288 130 Y C 2.395 178.183 175.900 -0.186 0.000 1.155 130 Y CA 1.847 59.841 58.100 -0.178 0.000 1.203 130 Y CB -1.196 36.991 38.460 -0.455 0.000 0.980 130 Y HN 0.284 nan 8.280 nan 0.000 0.530 131 G N -0.284 108.444 108.800 -0.120 0.000 2.574 131 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.220 131 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.220 131 G C 1.839 176.278 174.900 -0.767 0.000 1.173 131 G CA 1.541 46.026 45.100 -1.024 0.000 0.772 131 G HN 0.409 nan 8.290 nan 0.000 0.585 132 K N -0.292 119.565 120.400 -0.906 0.000 2.067 132 K HA -0.018 4.302 4.320 -0.001 0.000 0.203 132 K C 1.876 178.185 176.600 -0.486 0.000 1.048 132 K CA 1.280 57.055 56.287 -0.853 0.000 0.954 132 K CB 0.028 31.529 32.500 -1.666 0.000 0.737 132 K HN 0.097 nan 8.250 nan 0.000 0.444 133 D N 0.042 120.207 120.400 -0.392 0.000 2.289 133 D HA 0.030 4.670 4.640 -0.001 0.000 0.207 133 D C 1.650 177.829 176.300 -0.202 0.000 0.966 133 D CA 0.843 54.699 54.000 -0.240 0.000 0.868 133 D CB 0.417 41.123 40.800 -0.156 0.000 0.943 133 D HN 0.316 nan 8.370 nan 0.000 0.514 134 I N -0.900 119.547 120.570 -0.206 0.000 3.518 134 I HA -0.062 4.108 4.170 -0.001 0.000 0.260 134 I C 2.115 178.180 176.117 -0.086 0.000 1.148 134 I CA 0.132 61.327 61.300 -0.176 0.000 1.440 134 I CB 0.099 37.928 38.000 -0.285 0.000 1.485 134 I HN -0.233 nan 8.210 nan 0.000 0.456 135 V N 1.609 121.501 119.914 -0.036 0.000 2.223 135 V HA -0.275 3.845 4.120 -0.001 0.000 0.244 135 V C 2.754 178.836 176.094 -0.020 0.000 1.045 135 V CA 2.364 64.686 62.300 0.037 0.000 1.000 135 V CB -1.093 30.830 31.823 0.166 0.000 0.635 135 V HN 0.477 nan 8.190 nan 0.000 0.445 136 A N 0.023 122.792 122.820 -0.086 0.000 1.865 136 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 136 A C 2.431 179.915 177.584 -0.167 0.000 1.191 136 A CA 2.545 54.471 52.037 -0.186 0.000 0.623 136 A CB -1.042 17.800 19.000 -0.263 0.000 0.826 136 A HN 0.618 nan 8.150 nan 0.000 0.444 137 A N -1.205 121.535 122.820 -0.133 0.000 1.883 137 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 137 A C 2.448 180.078 177.584 0.076 0.000 1.186 137 A CA 1.858 53.865 52.037 -0.050 0.000 0.624 137 A CB -1.472 17.509 19.000 -0.032 0.000 0.822 137 A HN 0.852 nan 8.150 nan 0.000 0.444 138 C N -0.746 118.571 119.300 0.028 0.000 2.425 138 C HA 0.111 4.571 4.460 -0.001 0.000 0.277 138 C C 3.164 178.166 174.990 0.020 0.000 1.280 138 C CA 1.095 60.137 59.018 0.039 0.000 1.744 138 C CB -1.401 26.325 27.740 -0.024 0.000 1.989 138 C HN 0.674 nan 8.230 nan 0.000 0.491 139 A N 0.351 123.150 122.820 -0.034 0.000 1.902 139 A HA 0.082 4.402 4.320 -0.001 0.000 0.217 139 A C 2.471 180.007 177.584 -0.081 0.000 1.181 139 A CA 2.247 54.245 52.037 -0.064 0.000 0.623 139 A CB -1.114 17.829 19.000 -0.094 0.000 0.818 139 A HN 0.815 nan 8.150 nan 0.000 0.443 140 A N -1.226 121.523 122.820 -0.119 0.000 1.898 140 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 140 A C 2.042 179.534 177.584 -0.155 0.000 1.181 140 A CA 1.472 53.409 52.037 -0.167 0.000 0.620 140 A CB -0.956 17.899 19.000 -0.243 0.000 0.819 140 A HN 0.665 nan 8.150 nan 0.000 0.442 141 H N -0.114 118.910 119.070 -0.076 0.000 2.352 141 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 141 H C 2.066 177.363 175.328 -0.052 0.000 1.097 141 H CA 1.875 57.887 56.048 -0.060 0.000 1.311 141 H CB -0.281 29.441 29.762 -0.068 0.000 1.377 141 H HN 0.421 nan 8.280 nan 0.000 0.504 142 L N 0.057 121.310 121.223 0.050 0.000 2.093 142 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 142 L C 2.971 179.841 176.870 -0.000 0.000 1.085 142 L CA 0.763 55.595 54.840 -0.012 0.000 0.755 142 L CB -0.475 41.539 42.059 -0.074 0.000 0.904 142 L HN 0.193 nan 8.230 nan 0.000 0.435 143 A N 0.349 123.170 122.820 0.001 0.000 1.908 143 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 143 A C 2.460 180.080 177.584 0.060 0.000 1.181 143 A CA 1.830 53.899 52.037 0.053 0.000 0.627 143 A CB -0.713 18.293 19.000 0.009 0.000 0.818 143 A HN 0.395 nan 8.150 nan 0.000 0.445 144 A N -2.243 120.584 122.820 0.012 0.000 2.172 144 A HA 0.362 4.681 4.320 -0.001 0.000 0.216 144 A C 1.815 179.420 177.584 0.036 0.000 1.154 144 A CA 1.576 53.618 52.037 0.009 0.000 0.701 144 A CB -0.736 18.242 19.000 -0.037 0.000 0.789 144 A HN 1.922 nan 8.150 nan 0.000 0.465 145 G N -2.414 106.420 108.800 0.056 0.000 2.183 145 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.168 145 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.168 145 G C 0.263 175.188 174.900 0.043 0.000 1.008 145 G CA 0.043 45.180 45.100 0.062 0.000 0.677 145 G HN 0.520 nan 8.290 nan 0.000 0.498 146 T N 1.745 116.323 114.554 0.041 0.000 2.908 146 T HA 0.351 4.701 4.350 -0.001 0.000 0.301 146 T C 0.369 175.060 174.700 -0.015 0.000 1.019 146 T CA 0.738 62.850 62.100 0.019 0.000 1.152 146 T CB 1.198 70.086 68.868 0.034 0.000 0.966 146 T HN 0.387 nan 8.240 nan 0.000 0.540 147 D N 1.653 122.034 120.400 -0.032 0.000 2.488 147 D HA -0.044 4.595 4.640 -0.001 0.000 0.238 147 D C 1.043 177.271 176.300 -0.119 0.000 1.138 147 D CA -0.518 53.447 54.000 -0.059 0.000 0.873 147 D CB 0.524 41.293 40.800 -0.052 0.000 1.183 147 D HN 0.331 nan 8.370 nan 0.000 0.458 148 L N 4.590 125.720 121.223 -0.155 0.000 2.191 148 L HA -0.036 4.303 4.340 -0.001 0.000 0.212 148 L C 1.941 178.490 176.870 -0.535 0.000 1.103 148 L CA 2.191 56.870 54.840 -0.268 0.000 0.769 148 L CB -0.832 41.101 42.059 -0.210 0.000 0.908 148 L HN 0.550 nan 8.230 nan 0.000 0.438 149 A N -0.798 121.755 122.820 -0.446 0.000 2.121 149 A HA 0.128 4.447 4.320 -0.001 0.000 0.218 149 A C 2.287 179.738 177.584 -0.222 0.000 1.154 149 A CA 1.136 52.922 52.037 -0.419 0.000 0.679 149 A CB -0.800 18.125 19.000 -0.125 0.000 0.795 149 A HN 0.539 nan 8.150 nan 0.000 0.458 150 A N -0.229 122.481 122.820 -0.183 0.000 2.178 150 A HA 0.233 4.553 4.320 -0.001 0.000 0.211 150 A C 2.005 179.513 177.584 -0.128 0.000 1.157 150 A CA 1.052 53.015 52.037 -0.122 0.000 0.780 150 A CB -0.684 18.254 19.000 -0.103 0.000 0.828 150 A HN 1.069 nan 8.150 nan 0.000 0.476 151 V N -3.481 116.340 119.914 -0.155 0.000 2.871 151 V HA 0.490 4.610 4.120 -0.001 0.000 0.256 151 V C 0.954 177.001 176.094 -0.079 0.000 1.082 151 V CA 1.067 63.293 62.300 -0.123 0.000 1.105 151 V CB -0.836 30.918 31.823 -0.114 0.000 0.713 151 V HN 1.189 nan 8.190 nan 0.000 0.473 152 G N -0.068 108.709 108.800 -0.037 0.000 2.356 152 G HA2 0.290 4.249 3.960 -0.001 0.000 0.288 152 G HA3 0.290 4.249 3.960 -0.001 0.000 0.288 152 G C -3.486 171.494 174.900 0.133 0.000 1.302 152 G CA -0.279 44.826 45.100 0.009 0.000 0.887 152 G HN 0.283 nan 8.290 nan 0.000 0.521 153 P HA 0.416 nan 4.420 nan 0.000 0.281 153 P C -0.295 176.984 177.300 -0.034 0.000 1.249 153 P CA -0.454 62.686 63.100 0.066 0.000 0.810 153 P CB 1.226 32.923 31.700 -0.006 0.000 1.008 154 R N 2.003 122.361 120.500 -0.237 0.000 2.643 154 R HA 0.400 4.740 4.340 -0.001 0.000 0.270 154 R C 0.277 176.418 176.300 -0.266 0.000 1.061 154 R CA -0.102 55.639 56.100 -0.598 0.000 1.107 154 R CB -0.140 29.869 30.300 -0.486 0.000 0.999 154 R HN 0.572 nan 8.270 nan 0.000 0.460 155 I N -1.568 118.859 120.570 -0.239 0.000 3.074 155 I HA 0.419 4.589 4.170 -0.001 0.000 0.310 155 I C -0.837 175.225 176.117 -0.091 0.000 1.153 155 I CA -1.181 60.052 61.300 -0.112 0.000 0.993 155 I CB 1.994 39.960 38.000 -0.057 0.000 1.237 155 I HN 0.460 nan 8.210 nan 0.000 0.443 156 D N 3.088 123.457 120.400 -0.051 0.000 2.345 156 D HA 0.241 4.881 4.640 -0.001 0.000 0.247 156 D C -1.854 174.432 176.300 -0.024 0.000 1.108 156 D CA -1.500 52.479 54.000 -0.034 0.000 0.894 156 D CB 2.152 42.940 40.800 -0.021 0.000 1.203 156 D HN 0.337 nan 8.370 nan 0.000 0.430 157 P HA -0.156 nan 4.420 nan 0.000 0.221 157 P C 1.020 178.319 177.300 -0.003 0.000 1.145 157 P CA 1.481 64.577 63.100 -0.008 0.000 0.795 157 P CB 0.058 31.757 31.700 -0.002 0.000 0.775 158 K N -0.077 120.322 120.400 -0.002 0.000 2.365 158 K HA -0.085 4.234 4.320 -0.001 0.000 0.199 158 K C 1.600 178.201 176.600 0.001 0.000 1.045 158 K CA 0.972 57.260 56.287 0.002 0.000 0.962 158 K CB -0.500 32.002 32.500 0.003 0.000 0.759 158 K HN 0.170 nan 8.250 nan 0.000 0.469 159 Q N 0.805 120.605 119.800 -0.000 0.000 2.472 159 Q HA 0.146 4.486 4.340 -0.001 0.000 0.208 159 Q C -0.002 176.001 176.000 0.005 0.000 0.958 159 Q CA 0.169 55.974 55.803 0.004 0.000 0.932 159 Q CB 0.016 28.757 28.738 0.006 0.000 1.007 159 Q HN 0.386 nan 8.270 nan 0.000 0.508 160 I N 1.644 122.214 120.570 -0.001 0.000 2.379 160 I HA 0.020 4.190 4.170 -0.001 0.000 0.290 160 I C -0.058 176.051 176.117 -0.014 0.000 1.063 160 I CA -0.493 60.803 61.300 -0.007 0.000 1.351 160 I CB 0.879 38.873 38.000 -0.010 0.000 1.410 160 I HN -0.172 nan 8.210 nan 0.000 0.505 161 V N 8.006 127.907 119.914 -0.021 0.000 2.540 161 V HA 0.057 4.177 4.120 -0.001 0.000 0.297 161 V C 0.557 176.624 176.094 -0.047 0.000 1.024 161 V CA -0.050 62.234 62.300 -0.028 0.000 1.105 161 V CB -0.152 31.651 31.823 -0.032 0.000 0.938 161 V HN 0.589 nan 8.190 nan 0.000 0.482 162 R N 5.015 125.496 120.500 -0.032 0.000 2.514 162 R HA 0.568 4.908 4.340 -0.001 0.000 0.301 162 R C -0.742 175.541 176.300 -0.029 0.000 0.962 162 R CA -0.860 55.215 56.100 -0.041 0.000 0.882 162 R CB 1.505 31.807 30.300 0.004 0.000 1.143 162 R HN 0.560 nan 8.270 nan 0.000 0.452 163 L N 4.858 126.033 121.223 -0.080 0.000 2.331 163 L HA 0.290 4.630 4.340 -0.001 0.000 0.278 163 L C -1.669 175.314 176.870 0.188 0.000 1.106 163 L CA -1.753 53.087 54.840 0.001 0.000 0.824 163 L CB 0.838 42.824 42.059 -0.122 0.000 1.142 163 L HN 0.239 nan 8.230 nan 0.000 0.443 164 P HA -0.001 nan 4.420 nan 0.000 0.271 164 P C -1.498 175.991 177.300 0.316 0.000 1.216 164 P CA 0.058 63.282 63.100 0.206 0.000 0.776 164 P CB 0.552 32.322 31.700 0.118 0.000 0.881 165 Y N 2.136 122.519 120.300 0.139 0.000 2.327 165 Y HA 0.510 5.059 4.550 -0.001 0.000 0.325 165 Y C -0.489 175.419 175.900 0.013 0.000 0.999 165 Y CA -0.911 57.228 58.100 0.065 0.000 1.195 165 Y CB 1.299 39.749 38.460 -0.018 0.000 1.132 165 Y HN 0.565 nan 8.280 nan 0.000 0.455 166 A N 4.160 126.801 122.820 -0.298 0.000 2.520 166 A HA 0.425 4.744 4.320 -0.001 0.000 0.245 166 A C -0.049 177.374 177.584 -0.269 0.000 1.072 166 A CA 0.091 51.993 52.037 -0.225 0.000 0.761 166 A CB -0.039 18.838 19.000 -0.206 0.000 1.004 166 A HN 0.695 nan 8.150 nan 0.000 0.499 167 S N 1.194 116.842 115.700 -0.087 0.000 2.554 167 S HA 0.555 5.024 4.470 -0.001 0.000 0.278 167 S C 0.577 175.141 174.600 -0.060 0.000 1.242 167 S CA -0.078 58.100 58.200 -0.037 0.000 1.051 167 S CB 1.360 64.579 63.200 0.031 0.000 0.986 167 S HN 1.190 nan 8.310 nan 0.000 0.502 168 A N 2.845 125.626 122.820 -0.064 0.000 2.425 168 A HA 0.570 4.890 4.320 -0.001 0.000 0.249 168 A C 0.431 177.985 177.584 -0.050 0.000 1.084 168 A CA -0.436 51.559 52.037 -0.071 0.000 0.781 168 A CB 0.001 18.945 19.000 -0.093 0.000 1.019 168 A HN 0.895 nan 8.150 nan 0.000 0.490 169 S N 1.566 117.238 115.700 -0.048 0.000 2.570 169 S HA 0.555 5.025 4.470 -0.001 0.000 0.286 169 S C -0.815 173.762 174.600 -0.038 0.000 1.099 169 S CA -0.938 57.243 58.200 -0.032 0.000 0.913 169 S CB 1.193 64.381 63.200 -0.020 0.000 1.085 169 S HN 0.688 nan 8.310 nan 0.000 0.480 170 E N 1.090 121.273 120.200 -0.028 0.000 2.324 170 E HA 0.400 4.750 4.350 -0.001 0.000 0.271 170 E C 0.424 177.009 176.600 -0.025 0.000 1.028 170 E CA -0.563 55.819 56.400 -0.030 0.000 0.890 170 E CB 0.863 30.550 29.700 -0.021 0.000 1.004 170 E HN 0.565 nan 8.360 nan 0.000 0.431 171 V N 0.280 120.176 119.914 -0.029 0.000 3.420 171 V HA 0.462 4.582 4.120 -0.001 0.000 0.295 171 V C -0.055 176.025 176.094 -0.023 0.000 1.201 171 V CA -1.009 61.277 62.300 -0.023 0.000 0.995 171 V CB 1.331 33.140 31.823 -0.023 0.000 1.244 171 V HN 0.416 nan 8.190 nan 0.000 0.466 172 E N -0.196 119.993 120.200 -0.019 0.000 2.167 172 E HA 0.616 4.966 4.350 -0.001 0.000 0.284 172 E C 0.351 176.939 176.600 -0.021 0.000 1.016 172 E CA 1.078 57.467 56.400 -0.019 0.000 0.817 172 E CB 0.659 30.350 29.700 -0.015 0.000 1.080 172 E HN 1.169 nan 8.360 nan 0.000 0.397 173 G N 2.547 111.332 108.800 -0.024 0.000 1.937 173 G HA2 0.281 4.241 3.960 -0.001 0.000 0.075 173 G HA3 0.281 4.241 3.960 -0.001 0.000 0.075 173 G C 0.231 175.110 174.900 -0.035 0.000 2.264 173 G CA 0.080 45.163 45.100 -0.027 0.000 1.288 173 G HN 1.153 nan 8.290 nan 0.000 0.396 174 G N -0.126 108.649 108.800 -0.043 0.000 1.980 174 G HA2 0.529 4.489 3.960 -0.001 0.000 0.198 174 G HA3 0.529 4.489 3.960 -0.001 0.000 0.198 174 G C -1.371 173.500 174.900 -0.049 0.000 1.587 174 G CA -0.220 44.855 45.100 -0.042 0.000 0.975 174 G HN 1.001 nan 8.290 nan 0.000 0.682 175 I N 1.810 122.345 120.570 -0.058 0.000 2.466 175 I HA 0.529 4.699 4.170 -0.001 0.000 0.289 175 I C 0.184 176.263 176.117 -0.062 0.000 1.026 175 I CA -0.829 60.430 61.300 -0.067 0.000 1.078 175 I CB 2.033 39.978 38.000 -0.092 0.000 1.249 175 I HN 0.602 nan 8.210 nan 0.000 0.429 176 R N 3.639 124.105 120.500 -0.056 0.000 2.338 176 R HA 0.740 5.080 4.340 -0.001 0.000 0.317 176 R C -0.280 175.983 176.300 -0.062 0.000 0.968 176 R CA -0.319 55.750 56.100 -0.052 0.000 0.849 176 R CB 1.860 32.136 30.300 -0.040 0.000 1.128 176 R HN 0.923 nan 8.270 nan 0.000 0.448 177 G N 2.131 110.892 108.800 -0.065 0.000 2.870 177 G HA2 0.415 4.375 3.960 -0.001 0.000 0.299 177 G HA3 0.415 4.375 3.960 -0.001 0.000 0.299 177 G C -1.530 173.328 174.900 -0.070 0.000 1.324 177 G CA -0.658 44.395 45.100 -0.078 0.000 0.808 177 G HN 0.639 nan 8.290 nan 0.000 0.535 178 E N -1.795 118.356 120.200 -0.082 0.000 2.449 178 E HA 0.565 4.914 4.350 -0.001 0.000 0.278 178 E C -1.459 175.112 176.600 -0.048 0.000 0.992 178 E CA -0.946 55.416 56.400 -0.064 0.000 0.807 178 E CB 1.858 31.513 29.700 -0.075 0.000 1.350 178 E HN 0.314 nan 8.360 nan 0.000 0.462 179 V N 2.342 122.247 119.914 -0.015 0.000 2.470 179 V HA 0.014 4.134 4.120 -0.001 0.000 0.276 179 V C 0.811 176.915 176.094 0.017 0.000 1.040 179 V CA -0.081 62.232 62.300 0.022 0.000 1.008 179 V CB 0.830 32.681 31.823 0.047 0.000 0.990 179 V HN 0.688 nan 8.190 nan 0.000 0.477 180 V N 5.310 125.257 119.914 0.055 0.000 2.403 180 V HA 0.173 4.292 4.120 -0.001 0.000 0.239 180 V C 0.807 176.963 176.094 0.102 0.000 1.041 180 V CA 1.142 63.483 62.300 0.067 0.000 1.051 180 V CB -0.151 31.747 31.823 0.126 0.000 0.704 180 V HN 1.018 nan 8.190 nan 0.000 0.472 181 R N -0.694 119.888 120.500 0.138 0.000 2.764 181 R HA 0.569 4.908 4.340 -0.001 0.000 0.270 181 R C -1.940 174.338 176.300 -0.037 0.000 1.014 181 R CA -0.885 55.244 56.100 0.049 0.000 0.904 181 R CB 1.607 31.929 30.300 0.036 0.000 1.236 181 R HN -0.003 nan 8.270 nan 0.000 0.466 182 I N 1.439 121.948 120.570 -0.102 0.000 2.406 182 I HA 0.183 4.352 4.170 -0.001 0.000 0.290 182 I C -0.520 175.436 176.117 -0.268 0.000 0.999 182 I CA -0.872 60.354 61.300 -0.124 0.000 1.124 182 I CB 1.400 39.397 38.000 -0.006 0.000 1.289 182 I HN 0.708 nan 8.210 nan 0.000 0.441 183 D N 5.726 125.898 120.400 -0.380 0.000 2.441 183 D HA 0.052 4.692 4.640 -0.001 0.000 0.243 183 D C 1.495 177.731 176.300 -0.106 0.000 1.257 183 D CA -0.089 53.720 54.000 -0.319 0.000 1.027 183 D CB 0.528 41.250 40.800 -0.130 0.000 1.084 183 D HN 0.454 nan 8.370 nan 0.000 0.514 184 R N 3.195 123.610 120.500 -0.141 0.000 2.096 184 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 184 R C 1.783 177.978 176.300 -0.176 0.000 1.127 184 R CA 1.569 57.604 56.100 -0.109 0.000 0.968 184 R CB -0.616 29.634 30.300 -0.083 0.000 0.861 184 R HN 0.196 nan 8.270 nan 0.000 0.440 185 A N -0.070 122.548 122.820 -0.337 0.000 1.978 185 A HA -0.043 4.277 4.320 -0.001 0.000 0.220 185 A C 1.396 178.562 177.584 -0.697 0.000 1.170 185 A CA 1.378 53.036 52.037 -0.631 0.000 0.636 185 A CB -0.450 17.940 19.000 -1.015 0.000 0.810 185 A HN 0.464 nan 8.150 nan 0.000 0.448 186 F N -2.648 117.289 119.950 -0.023 0.000 2.740 186 F HA 0.414 4.941 4.527 -0.000 0.000 0.304 186 F C 1.746 177.568 175.800 0.037 0.000 1.098 186 F CA 0.193 58.183 58.000 -0.016 0.000 1.258 186 F CB -0.031 38.938 39.000 -0.052 0.000 1.061 186 F HN 0.319 nan 8.300 nan 0.000 0.598 187 G N 1.064 109.979 108.800 0.191 0.000 2.136 187 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.242 187 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.242 187 G C -0.229 174.846 174.900 0.292 0.000 0.989 187 G CA -0.296 44.925 45.100 0.201 0.000 0.682 187 G HN 0.248 nan 8.290 nan 0.000 0.522 188 N N -0.061 118.823 118.700 0.306 0.000 2.513 188 N HA 0.364 5.104 4.740 -0.001 0.000 0.268 188 N C 0.305 175.973 175.510 0.264 0.000 1.180 188 N CA 0.043 53.307 53.050 0.357 0.000 0.948 188 N CB 1.819 40.642 38.487 0.560 0.000 1.083 188 N HN 0.111 nan 8.380 nan 0.000 0.455 189 V N 2.456 122.488 119.914 0.198 0.000 2.407 189 V HA 0.238 4.357 4.120 -0.001 0.000 0.278 189 V C -0.464 175.827 176.094 0.329 0.000 1.037 189 V CA -0.665 61.734 62.300 0.166 0.000 0.900 189 V CB 0.522 32.363 31.823 0.031 0.000 0.983 189 V HN 0.527 nan 8.190 nan 0.000 0.459 190 W N 3.381 124.671 121.300 -0.017 0.000 2.391 190 W HA 0.640 5.300 4.660 0.000 0.000 0.311 190 W C 0.616 177.103 176.519 -0.054 0.000 1.087 190 W CA -0.913 56.407 57.345 -0.042 0.000 1.209 190 W CB 1.459 30.930 29.460 0.018 0.000 1.273 190 W HN 0.691 nan 8.180 nan 0.000 0.482 191 T N -0.689 113.907 114.554 0.071 0.000 2.937 191 T HA 0.283 4.633 4.350 -0.001 0.000 0.283 191 T C 0.676 175.367 174.700 -0.016 0.000 1.012 191 T CA -0.719 61.381 62.100 -0.000 0.000 0.997 191 T CB 1.337 70.167 68.868 -0.065 0.000 1.136 191 T HN 0.361 nan 8.240 nan 0.000 0.551 192 N N -0.182 118.485 118.700 -0.055 0.000 2.268 192 N HA 0.112 4.851 4.740 -0.001 0.000 0.204 192 N C -0.165 175.304 175.510 -0.068 0.000 1.124 192 N CA -0.348 52.671 53.050 -0.051 0.000 0.838 192 N CB -0.610 37.773 38.487 -0.174 0.000 0.994 192 N HN 0.694 nan 8.380 nan 0.000 0.489 193 I N 2.339 122.847 120.570 -0.102 0.000 2.379 193 I HA 0.232 4.401 4.170 -0.001 0.000 0.290 193 I C -2.057 173.960 176.117 -0.166 0.000 1.063 193 I CA -1.918 59.299 61.300 -0.139 0.000 1.351 193 I CB 0.862 38.776 38.000 -0.143 0.000 1.410 193 I HN -0.060 nan 8.210 nan 0.000 0.505 194 P HA 0.181 nan 4.420 nan 0.000 0.278 194 P C 0.623 177.765 177.300 -0.263 0.000 1.258 194 P CA -0.441 62.531 63.100 -0.213 0.000 0.811 194 P CB 0.811 32.395 31.700 -0.194 0.000 1.063 195 T N 0.009 114.475 114.554 -0.147 0.000 2.680 195 T HA -0.240 4.110 4.350 -0.001 0.000 0.268 195 T C 1.596 176.229 174.700 -0.112 0.000 1.033 195 T CA 2.130 64.172 62.100 -0.097 0.000 1.152 195 T CB -1.090 67.766 68.868 -0.019 0.000 0.859 195 T HN 0.649 nan 8.240 nan 0.000 0.452 196 H N 0.339 119.367 119.070 -0.070 0.000 2.502 196 H HA 0.181 4.736 4.556 -0.001 0.000 0.283 196 H C 2.180 177.463 175.328 -0.074 0.000 1.015 196 H CA 0.606 56.614 56.048 -0.066 0.000 1.298 196 H CB -0.549 29.183 29.762 -0.050 0.000 1.411 196 H HN 0.336 nan 8.280 nan 0.000 0.556 197 L N 1.088 122.020 121.223 -0.486 0.000 2.179 197 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 197 L C 2.568 179.327 176.870 -0.185 0.000 1.096 197 L CA 0.949 55.620 54.840 -0.283 0.000 0.779 197 L CB -0.102 41.757 42.059 -0.333 0.000 0.922 197 L HN 0.309 nan 8.230 nan 0.000 0.443 198 I N -4.368 116.071 120.570 -0.218 0.000 3.228 198 I HA 0.182 4.352 4.170 -0.001 0.000 0.279 198 I C 2.365 178.342 176.117 -0.233 0.000 1.221 198 I CA 0.706 61.867 61.300 -0.231 0.000 1.458 198 I CB -0.919 36.900 38.000 -0.302 0.000 1.105 198 I HN -0.018 nan 8.210 nan 0.000 0.445 199 G N 1.716 110.406 108.800 -0.184 0.000 2.545 199 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.222 199 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.222 199 G C 1.580 176.410 174.900 -0.117 0.000 1.126 199 G CA 1.461 46.477 45.100 -0.140 0.000 0.754 199 G HN 0.517 nan 8.290 nan 0.000 0.583 200 S N 0.749 116.390 115.700 -0.098 0.000 2.354 200 S HA -0.058 4.412 4.470 -0.001 0.000 0.219 200 S C 1.617 176.163 174.600 -0.090 0.000 1.035 200 S CA 1.525 59.679 58.200 -0.076 0.000 1.037 200 S CB -0.359 62.804 63.200 -0.062 0.000 0.956 200 S HN 0.667 nan 8.310 nan 0.000 0.428 208 L N 0.894 122.130 121.223 0.021 0.000 2.304 208 L HA 0.568 4.908 4.340 -0.001 0.000 0.268 208 L C -0.093 176.774 176.870 -0.006 0.000 1.010 208 L CA -0.832 54.005 54.840 -0.004 0.000 0.813 208 L CB 1.827 43.873 42.059 -0.022 0.000 1.315 208 L HN 0.585 nan 8.230 nan 0.000 0.445 209 E N 0.969 121.158 120.200 -0.019 0.000 2.145 209 E HA 0.410 4.759 4.350 -0.001 0.000 0.270 209 E C -1.732 174.850 176.600 -0.031 0.000 0.906 209 E CA -0.476 55.912 56.400 -0.020 0.000 0.761 209 E CB 2.322 32.013 29.700 -0.017 0.000 1.116 209 E HN 0.339 nan 8.360 nan 0.000 0.408 210 V N 5.549 125.441 119.914 -0.037 0.000 2.409 210 V HA 0.403 4.523 4.120 -0.001 0.000 0.291 210 V C -0.967 175.099 176.094 -0.047 0.000 1.020 210 V CA -0.636 61.635 62.300 -0.048 0.000 0.848 210 V CB 1.493 33.280 31.823 -0.061 0.000 0.990 210 V HN 0.647 nan 8.190 nan 0.000 0.430 211 K N 6.743 127.121 120.400 -0.036 0.000 2.235 211 K HA 0.580 4.900 4.320 -0.001 0.000 0.266 211 K C -1.123 175.466 176.600 -0.018 0.000 0.980 211 K CA -0.642 55.631 56.287 -0.024 0.000 0.849 211 K CB 1.276 33.767 32.500 -0.015 0.000 1.098 211 K HN 0.771 nan 8.250 nan 0.000 0.445 212 I N 5.300 125.865 120.570 -0.008 0.000 2.428 212 I HA 0.071 4.240 4.170 -0.001 0.000 0.279 212 I C 1.176 177.309 176.117 0.027 0.000 1.040 212 I CA -0.309 60.998 61.300 0.013 0.000 1.171 212 I CB 1.429 39.446 38.000 0.028 0.000 1.312 212 I HN 0.745 nan 8.210 nan 0.000 0.470 213 E N 4.871 125.083 120.200 0.020 0.000 2.107 213 E HA 0.007 4.357 4.350 -0.001 0.000 0.191 213 E C 0.778 177.396 176.600 0.029 0.000 0.982 213 E CA 0.553 56.966 56.400 0.021 0.000 0.809 213 E CB 0.281 29.988 29.700 0.011 0.000 0.756 213 E HN 0.536 nan 8.360 nan 0.000 0.459 214 A N 1.961 124.801 122.820 0.032 0.000 2.536 214 A HA 0.570 4.889 4.320 -0.001 0.000 0.329 214 A C -0.511 177.103 177.584 0.052 0.000 1.321 214 A CA -0.926 51.133 52.037 0.037 0.000 0.804 214 A CB -0.049 18.968 19.000 0.027 0.000 1.126 214 A HN 0.358 nan 8.150 nan 0.000 0.480 215 L N -1.158 120.105 121.223 0.066 0.000 2.341 215 L HA 0.936 5.276 4.340 -0.001 0.000 0.254 215 L C -0.104 176.819 176.870 0.088 0.000 1.040 215 L CA -0.791 54.087 54.840 0.063 0.000 0.837 215 L CB 2.191 44.280 42.059 0.051 0.000 1.425 215 L HN 0.196 nan 8.230 nan 0.000 0.414 216 S N 0.294 116.043 115.700 0.082 0.000 2.060 216 S HA 0.333 4.802 4.470 -0.001 0.000 0.156 216 S C -0.572 174.057 174.600 0.049 0.000 1.690 216 S CA -0.340 57.894 58.200 0.056 0.000 1.238 216 S CB -0.703 62.527 63.200 0.050 0.000 1.150 216 S HN 0.829 nan 8.310 nan 0.000 0.437 217 D N 1.638 122.062 120.400 0.041 0.000 2.800 217 D HA -0.114 4.525 4.640 -0.001 0.000 0.232 217 D C -0.329 175.993 176.300 0.038 0.000 1.137 217 D CA 1.332 55.351 54.000 0.032 0.000 0.718 217 D CB -1.573 39.242 40.800 0.025 0.000 1.084 217 D HN 0.550 nan 8.370 nan 0.000 0.432 218 T N -0.383 114.201 114.554 0.051 0.000 2.761 218 T HA 0.444 4.794 4.350 -0.001 0.000 0.296 218 T C 0.720 175.431 174.700 0.018 0.000 0.934 218 T CA -0.592 61.545 62.100 0.063 0.000 1.091 218 T CB 1.939 70.881 68.868 0.123 0.000 0.896 218 T HN -0.091 nan 8.240 nan 0.000 0.515 219 V N 5.035 124.960 119.914 0.019 0.000 2.483 219 V HA 0.555 4.675 4.120 -0.001 0.000 0.295 219 V C -0.102 175.984 176.094 -0.014 0.000 1.035 219 V CA -0.845 61.452 62.300 -0.005 0.000 0.896 219 V CB 1.519 33.346 31.823 0.006 0.000 0.986 219 V HN 0.744 nan 8.190 nan 0.000 0.447 220 L N 3.208 124.402 121.223 -0.049 0.000 2.408 220 L HA 0.545 4.885 4.340 -0.001 0.000 0.268 220 L C -0.212 176.644 176.870 -0.023 0.000 0.986 220 L CA -0.419 54.390 54.840 -0.052 0.000 0.820 220 L CB 2.434 44.395 42.059 -0.164 0.000 1.303 220 L HN 0.620 nan 8.230 nan 0.000 0.411 221 E N 3.903 124.106 120.200 0.005 0.000 2.089 221 E HA 0.449 4.799 4.350 -0.001 0.000 0.284 221 E C -1.419 175.196 176.600 0.025 0.000 1.023 221 E CA -0.355 56.053 56.400 0.014 0.000 0.819 221 E CB 0.849 30.562 29.700 0.023 0.000 1.076 221 E HN 0.416 nan 8.360 nan 0.000 0.396 222 L N 6.691 127.929 121.223 0.024 0.000 2.346 222 L HA 0.521 4.861 4.340 -0.001 0.000 0.276 222 L C -2.221 174.687 176.870 0.063 0.000 1.006 222 L CA -2.265 52.601 54.840 0.043 0.000 0.817 222 L CB 2.021 44.099 42.059 0.033 0.000 1.272 222 L HN 0.448 nan 8.230 nan 0.000 0.421 223 P HA 0.122 nan 4.420 nan 0.000 0.278 223 P C -1.035 176.339 177.300 0.122 0.000 1.238 223 P CA -0.323 62.827 63.100 0.084 0.000 0.794 223 P CB 0.874 32.607 31.700 0.055 0.000 0.955 224 F N 3.571 123.515 119.950 -0.011 0.000 2.411 224 F HA 0.376 4.902 4.527 -0.001 0.000 0.355 224 F C -0.522 175.268 175.800 -0.016 0.000 1.117 224 F CA -0.068 57.921 58.000 -0.017 0.000 1.139 224 F CB 0.216 39.196 39.000 -0.032 0.000 1.120 224 F HN 0.324 nan 8.300 nan 0.000 0.493 225 C N 5.543 124.468 119.300 -0.625 0.000 2.719 225 C HA 0.387 4.846 4.460 -0.001 0.000 0.327 225 C C 1.338 175.933 174.990 -0.658 0.000 1.238 225 C CA -0.961 57.766 59.018 -0.485 0.000 1.727 225 C CB 2.273 29.847 27.740 -0.277 0.000 2.256 225 C HN 0.877 nan 8.230 nan 0.000 0.489 226 K N -0.204 119.949 120.400 -0.411 0.000 2.243 226 K HA 0.090 4.410 4.320 -0.001 0.000 0.201 226 K C 0.727 177.105 176.600 -0.370 0.000 1.051 226 K CA 1.018 57.101 56.287 -0.340 0.000 0.970 226 K CB 0.201 32.582 32.500 -0.198 0.000 0.755 226 K HN 0.772 nan 8.250 nan 0.000 0.465 227 T N -2.041 112.263 114.554 -0.416 0.000 2.769 227 T HA 0.253 4.603 4.350 -0.001 0.000 0.306 227 T C -0.120 174.261 174.700 -0.532 0.000 1.400 227 T CA -0.756 60.994 62.100 -0.583 0.000 1.007 227 T CB 0.421 69.078 68.868 -0.351 0.000 1.392 227 T HN -0.090 nan 8.240 nan 0.000 0.500 228 F N 1.155 120.914 119.950 -0.318 0.000 2.126 228 F HA 0.137 4.664 4.527 0.000 0.000 0.299 228 F C 2.602 178.315 175.800 -0.145 0.000 1.096 228 F CA 1.390 59.237 58.000 -0.254 0.000 1.255 228 F CB -0.692 38.152 39.000 -0.260 0.000 0.997 228 F HN 0.670 nan 8.300 nan 0.000 0.479 229 G N -0.653 108.176 108.800 0.048 0.000 2.882 229 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.206 229 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.206 229 G C 1.338 176.230 174.900 -0.013 0.000 1.155 229 G CA 0.196 45.306 45.100 0.017 0.000 0.800 229 G HN 0.379 nan 8.290 nan 0.000 0.524 230 E N -0.714 119.461 120.200 -0.042 0.000 2.385 230 E HA 0.102 4.452 4.350 -0.001 0.000 0.194 230 E C 1.028 177.617 176.600 -0.017 0.000 1.013 230 E CA -0.025 56.347 56.400 -0.045 0.000 0.866 230 E CB 0.438 30.085 29.700 -0.087 0.000 0.832 230 E HN 0.416 nan 8.360 nan 0.000 0.500 231 V N -1.285 118.630 119.914 0.003 0.000 2.994 231 V HA 0.356 4.475 4.120 -0.001 0.000 0.318 231 V C -0.160 175.956 176.094 0.036 0.000 1.085 231 V CA -1.266 61.050 62.300 0.027 0.000 0.998 231 V CB 1.728 33.581 31.823 0.049 0.000 1.063 231 V HN -0.220 nan 8.190 nan 0.000 0.447 232 D N 1.171 121.595 120.400 0.040 0.000 2.378 232 D HA 0.228 4.868 4.640 -0.001 0.000 0.238 232 D C -0.028 176.301 176.300 0.049 0.000 1.180 232 D CA 0.208 54.231 54.000 0.039 0.000 0.895 232 D CB 0.314 41.137 40.800 0.037 0.000 1.192 232 D HN 0.814 nan 8.370 nan 0.000 0.438 233 E N -0.030 120.193 120.200 0.039 0.000 2.480 233 E HA 0.351 4.700 4.350 -0.001 0.000 0.258 233 E C 1.365 177.995 176.600 0.051 0.000 0.984 233 E CA 0.705 57.129 56.400 0.039 0.000 0.930 233 E CB -0.043 29.672 29.700 0.024 0.000 0.936 233 E HN 0.640 nan 8.360 nan 0.000 0.466 234 G N 2.135 110.975 108.800 0.067 0.000 2.241 234 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 234 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 234 G C 0.084 175.059 174.900 0.125 0.000 0.998 234 G CA -0.266 44.882 45.100 0.081 0.000 0.621 234 G HN 0.402 nan 8.290 nan 0.000 0.519 235 Q N 1.502 121.379 119.800 0.127 0.000 2.299 235 Q HA 0.450 4.789 4.340 -0.001 0.000 0.246 235 Q C -2.175 173.953 176.000 0.213 0.000 0.935 235 Q CA -1.585 54.312 55.803 0.158 0.000 0.887 235 Q CB 1.571 30.378 28.738 0.115 0.000 1.223 235 Q HN 0.367 nan 8.270 nan 0.000 0.439 236 P HA 0.333 nan 4.420 nan 0.000 0.277 236 P C -0.799 176.623 177.300 0.202 0.000 1.240 236 P CA -0.354 62.936 63.100 0.317 0.000 0.798 236 P CB 0.718 32.622 31.700 0.340 0.000 0.979 237 L N -0.920 120.418 121.223 0.192 0.000 2.518 237 L HA 0.634 4.973 4.340 -0.001 0.000 0.257 237 L C -1.477 175.463 176.870 0.117 0.000 0.980 237 L CA -1.192 53.721 54.840 0.121 0.000 0.837 237 L CB 1.473 43.579 42.059 0.079 0.000 1.410 237 L HN 0.085 nan 8.230 nan 0.000 0.410 238 L N 2.481 123.758 121.223 0.089 0.000 2.325 238 L HA 0.729 5.069 4.340 -0.001 0.000 0.278 238 L C -0.883 176.007 176.870 0.034 0.000 1.023 238 L CA -0.624 54.266 54.840 0.085 0.000 0.811 238 L CB 1.600 43.752 42.059 0.154 0.000 1.249 238 L HN 0.799 nan 8.230 nan 0.000 0.431 239 Y N 0.553 120.737 120.300 -0.193 0.000 2.638 239 Y HA 0.690 5.239 4.550 -0.001 0.000 0.335 239 Y C -1.553 174.248 175.900 -0.165 0.000 1.155 239 Y CA -1.481 56.383 58.100 -0.394 0.000 1.046 239 Y CB 1.125 39.288 38.460 -0.495 0.000 1.303 239 Y HN 0.231 nan 8.280 nan 0.000 0.460 240 L N 3.664 124.817 121.223 -0.115 0.000 2.292 240 L HA 0.397 4.737 4.340 -0.001 0.000 0.284 240 L C -0.311 176.474 176.870 -0.141 0.000 1.065 240 L CA -0.764 53.989 54.840 -0.144 0.000 0.806 240 L CB 1.059 43.121 42.059 0.006 0.000 1.175 240 L HN 0.844 nan 8.230 nan 0.000 0.431 241 N N 0.232 118.750 118.700 -0.302 0.000 2.476 241 N HA 0.104 4.844 4.740 -0.001 0.000 0.287 241 N C 0.862 176.261 175.510 -0.185 0.000 1.262 241 N CA -0.313 52.596 53.050 -0.235 0.000 0.980 241 N CB 0.325 38.465 38.487 -0.579 0.000 1.163 241 N HN 0.527 nan 8.380 nan 0.000 0.592 242 S N -1.004 114.616 115.700 -0.133 0.000 2.440 242 S HA -0.161 4.309 4.470 -0.001 0.000 0.240 242 S C 1.188 175.724 174.600 -0.106 0.000 1.014 242 S CA 0.743 58.901 58.200 -0.070 0.000 0.980 242 S CB -0.429 62.779 63.200 0.014 0.000 0.775 242 S HN 0.585 nan 8.310 nan 0.000 0.499 243 R N 0.865 121.239 120.500 -0.209 0.000 2.359 243 R HA 0.243 4.583 4.340 -0.001 0.000 0.231 243 R C 1.363 177.564 176.300 -0.165 0.000 0.913 243 R CA 0.421 56.413 56.100 -0.180 0.000 1.075 243 R CB -0.250 29.918 30.300 -0.219 0.000 1.087 243 R HN 0.577 nan 8.270 nan 0.000 0.515 244 G N 2.298 111.002 108.800 -0.160 0.000 2.225 244 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.267 244 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.267 244 G C -0.058 174.750 174.900 -0.153 0.000 1.024 244 G CA 0.275 45.300 45.100 -0.125 0.000 0.784 244 G HN 0.119 nan 8.290 nan 0.000 0.507 245 R N -0.981 119.377 120.500 -0.237 0.000 2.604 245 R HA 0.616 4.956 4.340 -0.001 0.000 0.287 245 R C 0.197 176.312 176.300 -0.309 0.000 0.970 245 R CA -1.441 54.512 56.100 -0.246 0.000 0.946 245 R CB 1.258 31.409 30.300 -0.248 0.000 1.127 245 R HN 0.229 nan 8.270 nan 0.000 0.473 246 L N 1.469 122.545 121.223 -0.245 0.000 2.416 246 L HA 0.401 4.741 4.340 -0.001 0.000 0.272 246 L C -0.367 176.287 176.870 -0.361 0.000 1.161 246 L CA 0.428 55.112 54.840 -0.260 0.000 0.845 246 L CB 0.785 42.744 42.059 -0.167 0.000 1.119 246 L HN 0.799 nan 8.230 nan 0.000 0.464 247 A N 5.027 127.509 122.820 -0.563 0.000 2.469 247 A HA 0.842 5.162 4.320 -0.001 0.000 0.299 247 A C -1.681 175.603 177.584 -0.499 0.000 1.098 247 A CA -0.634 51.030 52.037 -0.621 0.000 0.737 247 A CB 1.299 19.681 19.000 -1.029 0.000 1.312 247 A HN 0.533 nan 8.150 nan 0.000 0.414 248 L N 0.785 121.820 121.223 -0.313 0.000 2.341 248 L HA 0.806 5.146 4.340 -0.001 0.000 0.278 248 L C 0.603 177.318 176.870 -0.258 0.000 1.005 248 L CA 0.209 54.795 54.840 -0.423 0.000 0.818 248 L CB 1.995 43.498 42.059 -0.926 0.000 1.259 248 L HN 1.008 nan 8.230 nan 0.000 0.418 249 G N 2.108 110.935 108.800 0.045 0.000 2.708 249 G HA2 0.755 4.715 3.960 -0.001 0.000 0.289 249 G HA3 0.755 4.715 3.960 -0.001 0.000 0.289 249 G C -1.740 173.442 174.900 0.470 0.000 1.416 249 G CA -0.714 44.584 45.100 0.330 0.000 0.829 249 G HN 0.368 nan 8.290 nan 0.000 0.480 250 L N 0.778 122.290 121.223 0.482 0.000 2.325 250 L HA 0.389 4.729 4.340 -0.001 0.000 0.278 250 L C -0.003 176.995 176.870 0.213 0.000 1.023 250 L CA -1.175 53.885 54.840 0.367 0.000 0.811 250 L CB 1.818 44.081 42.059 0.340 0.000 1.249 250 L HN 0.446 nan 8.230 nan 0.000 0.431 251 N N 3.105 121.910 118.700 0.175 0.000 2.429 251 N HA -0.028 4.712 4.740 -0.001 0.000 0.271 251 N C -0.143 175.383 175.510 0.027 0.000 1.272 251 N CA 0.604 53.711 53.050 0.096 0.000 0.921 251 N CB 0.168 38.714 38.487 0.099 0.000 1.128 251 N HN 0.574 nan 8.380 nan 0.000 0.481 252 Q N 0.115 119.875 119.800 -0.067 0.000 2.453 252 Q HA -0.236 4.103 4.340 -0.001 0.000 0.294 252 Q C -0.819 175.186 176.000 0.008 0.000 1.295 252 Q CA 0.803 56.574 55.803 -0.054 0.000 0.853 252 Q CB -1.749 26.970 28.738 -0.032 0.000 1.193 252 Q HN 0.608 nan 8.270 nan 0.000 0.461 253 S N -0.732 114.991 115.700 0.038 0.000 2.757 253 S HA 0.523 4.993 4.470 -0.001 0.000 0.285 253 S C -1.841 172.836 174.600 0.127 0.000 1.196 253 S CA -0.783 57.462 58.200 0.076 0.000 0.856 253 S CB 1.743 64.991 63.200 0.080 0.000 1.212 253 S HN 0.335 nan 8.310 nan 0.000 0.516 254 N N 1.397 120.176 118.700 0.131 0.000 2.518 254 N HA 0.312 5.052 4.740 -0.001 0.000 0.254 254 N C 0.173 175.820 175.510 0.228 0.000 0.979 254 N CA -0.423 52.730 53.050 0.173 0.000 0.930 254 N CB 0.682 39.232 38.487 0.105 0.000 1.152 254 N HN 0.591 nan 8.380 nan 0.000 0.505 255 F N 4.303 124.372 119.950 0.198 0.000 2.075 255 F HA -0.188 4.338 4.527 -0.001 0.000 0.297 255 F C 1.971 177.941 175.800 0.283 0.000 1.113 255 F CA 1.699 59.877 58.000 0.296 0.000 1.218 255 F CB 0.102 39.288 39.000 0.309 0.000 0.984 255 F HN 0.623 nan 8.300 nan 0.000 0.472 256 I N -1.005 119.813 120.570 0.414 0.000 2.454 256 I HA -0.175 3.995 4.170 -0.001 0.000 0.254 256 I C 1.776 177.955 176.117 0.103 0.000 1.156 256 I CA 1.545 63.005 61.300 0.266 0.000 1.433 256 I CB -1.221 36.916 38.000 0.230 0.000 1.082 256 I HN 0.165 nan 8.210 nan 0.000 0.432 257 E N 0.892 121.126 120.200 0.058 0.000 2.338 257 E HA -0.136 4.214 4.350 -0.001 0.000 0.197 257 E C 1.892 178.417 176.600 -0.125 0.000 1.007 257 E CA 0.658 57.045 56.400 -0.021 0.000 0.849 257 E CB -0.024 29.667 29.700 -0.014 0.000 0.774 257 E HN 0.553 nan 8.360 nan 0.000 0.506 258 K N -0.825 119.454 120.400 -0.202 0.000 2.335 258 K HA 0.031 4.351 4.320 -0.001 0.000 0.195 258 K C -0.272 175.868 176.600 -0.768 0.000 1.058 258 K CA 0.188 56.154 56.287 -0.535 0.000 0.988 258 K CB 0.777 32.885 32.500 -0.652 0.000 0.880 258 K HN 0.031 nan 8.250 nan 0.000 0.513 259 W N 1.755 122.890 121.300 -0.274 0.000 2.538 259 W HA 0.255 4.915 4.660 -0.000 0.000 0.291 259 W C -2.852 173.641 176.519 -0.044 0.000 1.020 259 W CA -2.017 55.204 57.345 -0.206 0.000 1.375 259 W CB 1.290 30.518 29.460 -0.387 0.000 1.247 259 W HN -0.148 nan 8.180 nan 0.000 0.377 260 P HA -0.030 nan 4.420 nan 0.000 0.235 260 P C 0.498 177.879 177.300 0.136 0.000 1.720 260 P CA 0.494 63.660 63.100 0.109 0.000 1.003 260 P CB -0.010 31.720 31.700 0.051 0.000 1.968 261 V N 2.258 122.286 119.914 0.189 0.000 2.775 261 V HA 0.213 4.333 4.120 -0.001 0.000 0.299 261 V C 0.665 176.832 176.094 0.120 0.000 1.062 261 V CA -0.130 62.268 62.300 0.165 0.000 1.063 261 V CB 1.594 33.548 31.823 0.217 0.000 0.994 261 V HN 0.186 nan 8.190 nan 0.000 0.483 262 V N 3.274 123.241 119.914 0.087 0.000 2.914 262 V HA 0.707 4.827 4.120 -0.001 0.000 0.314 262 V C -2.696 173.429 176.094 0.052 0.000 1.084 262 V CA -2.747 59.592 62.300 0.064 0.000 0.963 262 V CB 1.778 33.630 31.823 0.048 0.000 1.025 262 V HN 0.707 nan 8.190 nan 0.000 0.432 263 P HA 0.243 nan 4.420 nan 0.000 0.262 263 P C 0.952 178.262 177.300 0.018 0.000 1.182 263 P CA 1.854 64.972 63.100 0.030 0.000 0.761 263 P CB 0.689 32.405 31.700 0.028 0.000 0.795 264 G N 2.502 111.303 108.800 0.003 0.000 2.313 264 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.215 264 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.215 264 G C -0.112 174.786 174.900 -0.005 0.000 1.023 264 G CA -0.300 44.795 45.100 -0.007 0.000 0.626 264 G HN 0.507 nan 8.290 nan 0.000 0.503 265 D N 1.904 122.311 120.400 0.012 0.000 2.455 265 D HA 0.481 5.120 4.640 -0.001 0.000 0.241 265 D C 0.692 176.995 176.300 0.004 0.000 1.138 265 D CA 0.551 54.562 54.000 0.018 0.000 0.877 265 D CB 1.166 41.991 40.800 0.042 0.000 1.187 265 D HN 0.227 nan 8.370 nan 0.000 0.451 266 S N 1.715 117.415 115.700 -0.000 0.000 2.564 266 S HA 0.304 4.773 4.470 -0.001 0.000 0.278 266 S C 0.226 174.820 174.600 -0.010 0.000 1.333 266 S CA -0.515 57.677 58.200 -0.013 0.000 1.048 266 S CB 0.581 63.774 63.200 -0.013 0.000 0.900 266 S HN 0.226 nan 8.310 nan 0.000 0.505 267 I N 3.198 123.753 120.570 -0.026 0.000 2.447 267 I HA 0.307 4.477 4.170 -0.001 0.000 0.287 267 I C -0.213 175.879 176.117 -0.043 0.000 1.023 267 I CA -0.383 60.898 61.300 -0.032 0.000 1.083 267 I CB 1.374 39.349 38.000 -0.041 0.000 1.245 267 I HN 0.457 nan 8.210 nan 0.000 0.434 268 T N 5.416 119.947 114.554 -0.039 0.000 2.792 268 T HA 0.635 4.984 4.350 -0.001 0.000 0.280 268 T C -0.126 174.545 174.700 -0.048 0.000 0.990 268 T CA -0.556 61.519 62.100 -0.043 0.000 0.960 268 T CB 2.337 71.185 68.868 -0.033 0.000 0.939 268 T HN 0.235 nan 8.240 nan 0.000 0.439 269 V N 3.599 123.478 119.914 -0.059 0.000 2.487 269 V HA 0.782 4.902 4.120 -0.001 0.000 0.298 269 V C -0.251 175.805 176.094 -0.063 0.000 1.028 269 V CA -0.658 61.604 62.300 -0.064 0.000 0.860 269 V CB 1.647 33.421 31.823 -0.081 0.000 0.991 269 V HN 1.129 nan 8.190 nan 0.000 0.427 270 S N 4.677 120.345 115.700 -0.054 0.000 2.607 270 S HA 0.787 5.256 4.470 -0.001 0.000 0.273 270 S C -3.145 171.429 174.600 -0.044 0.000 1.148 270 S CA -1.605 56.565 58.200 -0.050 0.000 0.833 270 S CB 2.169 65.346 63.200 -0.038 0.000 1.130 270 S HN 0.415 nan 8.310 nan 0.000 0.470 271 P HA 0.000 nan 4.420 nan 0.000 0.216 271 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 271 P CB 0.000 31.680 31.700 -0.034 0.000 0.726