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 3pa8_1_B DATA FIRST_RESID 10 DATA SEQUENCE QNIVVDKEYL LEKISSLARS SERGYIHYIV QLQGDKISYE AACNLFAKTP DATA SEQUENCE YDSVLFQKNI EDSEIAYYYN PGDGEIQEID KYKIPSIISD RPKIKLTFIG DATA SEQUENCE HGKDEFNTDI FAGFDVDSLS TEIEAAIDLA KEDISPKSIE INLLGCNMFS DATA SEQUENCE YSINVEETYP GKLLLKVKDK ISELMPSISQ DSIIVSANQY EVRINSEGRR DATA SEQUENCE ELLDHSGEWI NKEESIIKDI SSKEYISFNP KENKITVKSK NL 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.927 176.000 -0.121 0.000 1.003 10 Q CA 0.000 55.747 55.803 -0.094 0.000 1.022 10 Q CB 0.000 28.681 28.738 -0.094 0.000 1.108 11 N N 1.503 120.134 118.700 -0.116 0.000 2.699 11 N HA -0.187 4.552 4.740 -0.001 0.000 0.256 11 N C -0.547 174.851 175.510 -0.187 0.000 0.993 11 N CA 0.904 53.881 53.050 -0.121 0.000 0.759 11 N CB -1.424 37.017 38.487 -0.075 0.000 0.906 11 N HN 0.386 nan 8.380 nan 0.000 0.541 12 I N 0.363 120.729 120.570 -0.339 0.000 2.598 12 I HA -0.024 4.146 4.170 -0.001 0.000 0.284 12 I C 1.050 176.961 176.117 -0.344 0.000 1.140 12 I CA -0.198 60.834 61.300 -0.446 0.000 1.420 12 I CB 0.574 38.082 38.000 -0.820 0.000 1.387 12 I HN -0.166 nan 8.210 nan 0.000 0.553 13 V N 7.840 127.644 119.914 -0.184 0.000 2.555 13 V HA 0.013 4.133 4.120 -0.001 0.000 0.286 13 V C 0.569 176.632 176.094 -0.051 0.000 1.044 13 V CA -0.311 61.948 62.300 -0.068 0.000 1.026 13 V CB 1.423 33.237 31.823 -0.016 0.000 0.981 13 V HN 0.443 nan 8.190 nan 0.000 0.480 14 V N 4.523 124.439 119.914 0.003 0.000 2.814 14 V HA -0.023 4.096 4.120 -0.001 0.000 0.307 14 V C 0.333 176.363 176.094 -0.106 0.000 1.089 14 V CA 0.385 62.674 62.300 -0.019 0.000 1.212 14 V CB 1.246 32.833 31.823 -0.392 0.000 0.912 14 V HN 1.060 nan 8.190 nan 0.000 0.497 15 D N 4.702 125.105 120.400 0.005 0.000 2.329 15 D HA 0.267 4.907 4.640 -0.001 0.000 0.232 15 D C 0.811 177.110 176.300 -0.001 0.000 1.088 15 D CA -0.367 53.636 54.000 0.005 0.000 0.835 15 D CB 1.508 42.330 40.800 0.036 0.000 1.078 15 D HN 0.510 nan 8.370 nan 0.000 0.495 16 K N 2.138 122.515 120.400 -0.038 0.000 2.103 16 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 16 K C 1.420 178.038 176.600 0.030 0.000 1.048 16 K CA 1.107 57.382 56.287 -0.020 0.000 0.930 16 K CB 0.269 32.789 32.500 0.034 0.000 0.716 16 K HN 0.486 nan 8.250 nan 0.000 0.444 17 E N 0.001 120.235 120.200 0.055 0.000 2.106 17 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 17 E C 1.905 178.563 176.600 0.098 0.000 0.984 17 E CA 0.944 57.384 56.400 0.067 0.000 0.806 17 E CB -0.269 29.469 29.700 0.062 0.000 0.750 17 E HN 0.347 nan 8.360 nan 0.000 0.458 18 Y N 1.765 122.048 120.300 -0.029 0.000 2.128 18 Y HA -0.177 4.372 4.550 -0.001 0.000 0.284 18 Y C 2.225 178.092 175.900 -0.054 0.000 1.154 18 Y CA 1.246 59.325 58.100 -0.034 0.000 1.149 18 Y CB -0.441 38.006 38.460 -0.022 0.000 0.976 18 Y HN -0.068 nan 8.280 nan 0.000 0.505 19 L N -0.803 120.381 121.223 -0.066 0.000 2.046 19 L HA -0.266 4.074 4.340 -0.001 0.000 0.208 19 L C 2.472 179.290 176.870 -0.087 0.000 1.077 19 L CA 1.270 56.034 54.840 -0.128 0.000 0.747 19 L CB -0.671 41.331 42.059 -0.095 0.000 0.896 19 L HN 0.282 nan 8.230 nan 0.000 0.432 20 L N -0.520 120.684 121.223 -0.033 0.000 2.083 20 L HA -0.225 4.114 4.340 -0.001 0.000 0.209 20 L C 2.555 179.378 176.870 -0.079 0.000 1.083 20 L CA 1.183 56.005 54.840 -0.030 0.000 0.752 20 L CB -0.420 41.658 42.059 0.033 0.000 0.899 20 L HN 0.328 nan 8.230 nan 0.000 0.433 21 E N 0.470 120.622 120.200 -0.079 0.000 2.058 21 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 21 E C 2.175 178.679 176.600 -0.160 0.000 0.997 21 E CA 1.487 57.829 56.400 -0.095 0.000 0.801 21 E CB 0.152 29.815 29.700 -0.063 0.000 0.746 21 E HN 0.329 nan 8.360 nan 0.000 0.450 22 K N 0.137 120.389 120.400 -0.248 0.000 2.057 22 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 22 K C 2.110 178.587 176.600 -0.205 0.000 1.049 22 K CA 1.259 57.392 56.287 -0.256 0.000 0.931 22 K CB -0.107 32.190 32.500 -0.339 0.000 0.714 22 K HN 0.157 nan 8.250 nan 0.000 0.440 23 I N 1.030 121.470 120.570 -0.217 0.000 2.208 23 I HA -0.341 3.829 4.170 -0.001 0.000 0.245 23 I C 2.392 178.368 176.117 -0.236 0.000 1.097 23 I CA 1.565 62.692 61.300 -0.289 0.000 1.363 23 I CB -0.388 37.346 38.000 -0.443 0.000 1.051 23 I HN 0.242 nan 8.210 nan 0.000 0.413 24 S N -0.156 115.440 115.700 -0.173 0.000 2.419 24 S HA -0.171 4.299 4.470 -0.001 0.000 0.233 24 S C 1.950 176.491 174.600 -0.099 0.000 1.016 24 S CA 1.397 59.526 58.200 -0.118 0.000 0.974 24 S CB -0.519 62.636 63.200 -0.076 0.000 0.786 24 S HN 0.574 nan 8.310 nan 0.000 0.492 25 S N 0.680 116.316 115.700 -0.108 0.000 2.497 25 S HA 0.345 4.815 4.470 -0.001 0.000 0.221 25 S C 1.597 176.143 174.600 -0.091 0.000 1.037 25 S CA -0.111 58.037 58.200 -0.086 0.000 0.920 25 S CB -0.433 62.721 63.200 -0.078 0.000 0.800 25 S HN 0.501 nan 8.310 nan 0.000 0.505 26 L N 1.090 122.242 121.223 -0.117 0.000 2.575 26 L HA 0.490 4.830 4.340 -0.001 0.000 0.228 26 L C 1.214 178.013 176.870 -0.117 0.000 1.075 26 L CA 0.054 54.828 54.840 -0.110 0.000 0.867 26 L CB -0.353 41.634 42.059 -0.120 0.000 1.097 26 L HN 0.296 nan 8.230 nan 0.000 0.485 27 A N 1.781 124.508 122.820 -0.156 0.000 2.524 27 A HA 0.215 4.535 4.320 -0.001 0.000 0.250 27 A C 0.199 177.735 177.584 -0.079 0.000 1.078 27 A CA -0.038 51.895 52.037 -0.173 0.000 0.761 27 A CB -0.001 18.829 19.000 -0.283 0.000 1.012 27 A HN 0.150 nan 8.150 nan 0.000 0.500 28 R N 2.185 122.658 120.500 -0.044 0.000 2.531 28 R HA 0.232 4.571 4.340 -0.001 0.000 0.273 28 R C 1.208 177.570 176.300 0.103 0.000 1.070 28 R CA 0.458 56.563 56.100 0.009 0.000 1.112 28 R CB 0.738 31.037 30.300 -0.002 0.000 1.049 28 R HN 0.891 nan 8.270 nan 0.000 0.508 29 S N -1.095 114.644 115.700 0.064 0.000 2.548 29 S HA -0.020 4.449 4.470 -0.001 0.000 0.215 29 S C 0.667 175.194 174.600 -0.120 0.000 0.976 29 S CA -0.354 57.868 58.200 0.037 0.000 0.908 29 S CB 0.070 63.262 63.200 -0.014 0.000 0.781 29 S HN 0.589 nan 8.310 nan 0.000 0.519 30 S N 1.923 117.590 115.700 -0.055 0.000 2.586 30 S HA 0.461 4.931 4.470 -0.001 0.000 0.274 30 S C -0.366 174.189 174.600 -0.075 0.000 1.281 30 S CA -0.880 57.267 58.200 -0.089 0.000 1.035 30 S CB 0.781 63.946 63.200 -0.058 0.000 0.962 30 S HN 0.644 nan 8.310 nan 0.000 0.512 31 E N 2.171 122.305 120.200 -0.111 0.000 2.202 31 E HA 0.536 4.886 4.350 -0.001 0.000 0.272 31 E C -0.481 176.050 176.600 -0.117 0.000 0.951 31 E CA -1.130 55.222 56.400 -0.079 0.000 0.813 31 E CB 1.239 30.892 29.700 -0.078 0.000 1.151 31 E HN 0.623 nan 8.360 nan 0.000 0.398 32 R N 1.026 121.415 120.500 -0.185 0.000 2.606 32 R HA 0.389 4.729 4.340 -0.001 0.000 0.249 32 R C 0.865 177.005 176.300 -0.267 0.000 1.127 32 R CA -0.369 55.540 56.100 -0.318 0.000 1.133 32 R CB 0.839 30.734 30.300 -0.674 0.000 1.243 32 R HN 0.770 nan 8.270 nan 0.000 0.558 33 G N 0.453 109.107 108.800 -0.244 0.000 3.518 33 G HA2 0.153 4.113 3.960 -0.001 0.000 0.273 33 G HA3 0.153 4.113 3.960 -0.001 0.000 0.273 33 G C -0.812 174.121 174.900 0.055 0.000 1.199 33 G CA 0.228 45.293 45.100 -0.058 0.000 0.899 33 G HN 0.515 nan 8.290 nan 0.000 0.533 34 Y N -2.489 117.828 120.300 0.029 0.000 2.609 34 Y HA 0.672 5.221 4.550 -0.000 0.000 0.336 34 Y C -0.823 175.123 175.900 0.077 0.000 1.129 34 Y CA -2.671 55.453 58.100 0.040 0.000 1.040 34 Y CB 0.768 39.241 38.460 0.021 0.000 1.310 34 Y HN -0.136 nan 8.280 nan 0.000 0.460 35 I N 3.029 123.807 120.570 0.347 0.000 2.416 35 I HA 0.138 4.307 4.170 -0.001 0.000 0.288 35 I C -0.066 176.345 176.117 0.490 0.000 1.051 35 I CA -0.054 61.436 61.300 0.317 0.000 1.375 35 I CB 0.383 38.528 38.000 0.243 0.000 1.407 35 I HN 0.715 nan 8.210 nan 0.000 0.516 36 H N 6.894 126.156 119.070 0.319 0.000 2.685 36 H HA 0.196 4.752 4.556 -0.001 0.000 0.286 36 H C -1.399 174.055 175.328 0.209 0.000 1.102 36 H CA -0.741 55.489 56.048 0.304 0.000 1.254 36 H CB 0.549 30.488 29.762 0.294 0.000 1.397 36 H HN 0.537 nan 8.280 nan 0.000 0.473 37 Y N 6.276 126.678 120.300 0.169 0.000 2.454 37 Y HA 0.258 4.808 4.550 -0.001 0.000 0.345 37 Y C -0.669 175.179 175.900 -0.087 0.000 0.970 37 Y CA -0.661 57.472 58.100 0.055 0.000 1.204 37 Y CB 0.166 38.678 38.460 0.086 0.000 1.122 37 Y HN 0.543 nan 8.280 nan 0.000 0.514 38 I N 6.617 127.080 120.570 -0.178 0.000 2.321 38 I HA 0.315 4.485 4.170 -0.001 0.000 0.291 38 I C -0.917 175.224 176.117 0.039 0.000 0.998 38 I CA -0.834 60.384 61.300 -0.137 0.000 1.227 38 I CB 1.194 39.076 38.000 -0.196 0.000 1.368 38 I HN 0.208 nan 8.210 nan 0.000 0.466 39 V N 6.464 126.417 119.914 0.066 0.000 2.350 39 V HA 0.211 4.331 4.120 -0.001 0.000 0.285 39 V C 0.059 176.244 176.094 0.153 0.000 1.014 39 V CA -0.643 61.771 62.300 0.191 0.000 0.831 39 V CB 1.372 33.345 31.823 0.250 0.000 1.000 39 V HN 0.724 nan 8.190 nan 0.000 0.433 40 Q N 3.648 123.497 119.800 0.080 0.000 2.281 40 Q HA 0.287 4.626 4.340 -0.001 0.000 0.267 40 Q C 0.352 176.405 176.000 0.089 0.000 1.053 40 Q CA -0.034 55.813 55.803 0.072 0.000 0.905 40 Q CB 0.890 29.648 28.738 0.034 0.000 1.195 40 Q HN 0.780 nan 8.270 nan 0.000 0.398 41 L N 2.639 123.944 121.223 0.136 0.000 2.298 41 L HA 0.086 4.425 4.340 -0.001 0.000 0.209 41 L C 0.509 177.487 176.870 0.181 0.000 1.084 41 L CA 0.654 55.591 54.840 0.161 0.000 0.816 41 L CB 0.285 42.397 42.059 0.089 0.000 0.967 41 L HN 0.646 nan 8.230 nan 0.000 0.460 42 Q N -1.646 118.229 119.800 0.125 0.000 2.433 42 Q HA 0.386 4.725 4.340 -0.001 0.000 0.279 42 Q C 0.310 176.360 176.000 0.083 0.000 1.105 42 Q CA -0.245 55.619 55.803 0.103 0.000 0.815 42 Q CB 1.839 30.638 28.738 0.102 0.000 1.403 42 Q HN 0.060 nan 8.270 nan 0.000 0.435 43 G N 0.607 109.433 108.800 0.043 0.000 3.284 43 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.236 43 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.236 43 G C 0.021 174.926 174.900 0.008 0.000 1.158 43 G CA -0.213 44.898 45.100 0.017 0.000 0.774 43 G HN 0.688 nan 8.290 nan 0.000 0.545 44 D N -0.199 120.223 120.400 0.036 0.000 2.360 44 D HA 0.031 4.671 4.640 -0.001 0.000 0.242 44 D C 0.983 177.340 176.300 0.095 0.000 1.184 44 D CA -0.437 53.583 54.000 0.035 0.000 0.930 44 D CB 1.566 42.374 40.800 0.013 0.000 1.161 44 D HN -0.009 nan 8.370 nan 0.000 0.447 45 K N 0.363 120.810 120.400 0.078 0.000 2.057 45 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 45 K C 2.127 178.826 176.600 0.165 0.000 1.049 45 K CA 0.875 57.236 56.287 0.124 0.000 0.931 45 K CB -0.101 32.443 32.500 0.072 0.000 0.714 45 K HN 0.509 nan 8.250 nan 0.000 0.440 46 I N 0.563 121.223 120.570 0.150 0.000 2.179 46 I HA -0.299 3.870 4.170 -0.001 0.000 0.242 46 I C 2.305 178.492 176.117 0.117 0.000 1.088 46 I CA 1.234 62.614 61.300 0.133 0.000 1.357 46 I CB -0.254 37.853 38.000 0.178 0.000 1.051 46 I HN 0.118 nan 8.210 nan 0.000 0.409 47 S N -0.134 115.672 115.700 0.176 0.000 2.356 47 S HA -0.247 4.222 4.470 -0.001 0.000 0.223 47 S C 1.969 176.642 174.600 0.122 0.000 1.032 47 S CA 1.438 59.713 58.200 0.126 0.000 1.005 47 S CB -0.535 62.764 63.200 0.164 0.000 0.867 47 S HN 0.435 nan 8.310 nan 0.000 0.449 48 Y N 2.365 122.685 120.300 0.034 0.000 2.128 48 Y HA -0.206 4.343 4.550 -0.001 0.000 0.284 48 Y C 2.415 178.333 175.900 0.029 0.000 1.154 48 Y CA 2.080 60.190 58.100 0.017 0.000 1.149 48 Y CB -0.562 37.902 38.460 0.007 0.000 0.976 48 Y HN 0.153 nan 8.280 nan 0.000 0.505 49 E N 0.219 120.408 120.200 -0.018 0.000 2.077 49 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 49 E C 2.299 178.834 176.600 -0.109 0.000 0.989 49 E CA 1.433 57.777 56.400 -0.093 0.000 0.800 49 E CB -0.620 29.097 29.700 0.028 0.000 0.746 49 E HN 0.518 nan 8.360 nan 0.000 0.452 50 A N 0.678 123.466 122.820 -0.054 0.000 1.883 50 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 50 A C 2.420 179.975 177.584 -0.048 0.000 1.186 50 A CA 2.243 54.254 52.037 -0.044 0.000 0.624 50 A CB -1.032 17.956 19.000 -0.020 0.000 0.822 50 A HN 0.359 nan 8.150 nan 0.000 0.444 51 A N -1.080 121.703 122.820 -0.062 0.000 1.898 51 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 51 A C 2.324 179.852 177.584 -0.094 0.000 1.181 51 A CA 1.647 53.648 52.037 -0.060 0.000 0.620 51 A CB -1.265 17.702 19.000 -0.054 0.000 0.819 51 A HN 0.603 nan 8.150 nan 0.000 0.442 52 C N -0.232 118.935 119.300 -0.222 0.000 2.432 52 C HA -0.091 4.369 4.460 -0.001 0.000 0.277 52 C C 2.707 177.631 174.990 -0.110 0.000 1.249 52 C CA 1.169 60.043 59.018 -0.240 0.000 1.725 52 C CB -1.425 26.057 27.740 -0.430 0.000 2.028 52 C HN 0.639 nan 8.230 nan 0.000 0.477 53 N N 0.869 119.495 118.700 -0.124 0.000 2.106 53 N HA -0.077 4.663 4.740 -0.001 0.000 0.188 53 N C 1.526 177.010 175.510 -0.042 0.000 1.029 53 N CA 0.911 53.904 53.050 -0.096 0.000 0.848 53 N CB -0.689 37.742 38.487 -0.093 0.000 1.007 53 N HN 0.324 nan 8.380 nan 0.000 0.423 54 L N 0.448 121.667 121.223 -0.006 0.000 2.042 54 L HA -0.075 4.264 4.340 -0.001 0.000 0.210 54 L C 2.086 178.982 176.870 0.044 0.000 1.076 54 L CA 1.328 56.191 54.840 0.037 0.000 0.749 54 L CB -0.880 41.220 42.059 0.068 0.000 0.893 54 L HN 0.090 nan 8.230 nan 0.000 0.432 55 F N 0.116 120.004 119.950 -0.104 0.000 2.102 55 F HA -0.193 4.333 4.527 -0.000 0.000 0.298 55 F C 2.232 177.954 175.800 -0.130 0.000 1.105 55 F CA 1.684 59.615 58.000 -0.115 0.000 1.239 55 F CB -0.438 38.481 39.000 -0.135 0.000 0.991 55 F HN 0.096 nan 8.300 nan 0.000 0.474 56 A N -0.175 122.620 122.820 -0.041 0.000 2.066 56 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 56 A C 2.221 179.650 177.584 -0.258 0.000 1.157 56 A CA 1.351 53.277 52.037 -0.185 0.000 0.670 56 A CB -0.750 18.182 19.000 -0.113 0.000 0.804 56 A HN 0.495 nan 8.150 nan 0.000 0.453 57 K N 0.062 120.356 120.400 -0.178 0.000 2.155 57 K HA -0.080 4.239 4.320 -0.001 0.000 0.203 57 K C 0.281 176.789 176.600 -0.153 0.000 1.052 57 K CA 1.577 57.782 56.287 -0.137 0.000 0.948 57 K CB -0.019 32.440 32.500 -0.067 0.000 0.728 57 K HN 0.510 nan 8.250 nan 0.000 0.448 58 T N -1.043 113.392 114.554 -0.197 0.000 3.514 58 T HA 0.295 4.644 4.350 -0.001 0.000 0.259 58 T C -2.074 172.433 174.700 -0.320 0.000 1.466 58 T CA -1.600 60.401 62.100 -0.165 0.000 1.562 58 T CB 1.237 70.080 68.868 -0.042 0.000 0.924 58 T HN -0.006 nan 8.240 nan 0.000 0.678 59 P HA -0.109 nan 4.420 nan 0.000 0.222 59 P C 0.554 177.582 177.300 -0.453 0.000 1.147 59 P CA 0.832 63.500 63.100 -0.720 0.000 0.790 59 P CB -0.126 30.970 31.700 -1.006 0.000 0.780 60 Y N 0.355 120.591 120.300 -0.106 0.000 2.583 60 Y HA -0.000 4.550 4.550 -0.000 0.000 0.293 60 Y C 1.862 177.784 175.900 0.037 0.000 1.157 60 Y CA 0.796 58.898 58.100 0.002 0.000 1.315 60 Y CB -0.487 37.968 38.460 -0.010 0.000 1.021 60 Y HN 0.018 nan 8.280 nan 0.000 0.536 61 D N -1.898 118.560 120.400 0.098 0.000 2.473 61 D HA 0.121 4.761 4.640 -0.001 0.000 0.230 61 D C 0.254 176.641 176.300 0.144 0.000 1.097 61 D CA 0.307 54.367 54.000 0.101 0.000 0.861 61 D CB 0.412 41.223 40.800 0.018 0.000 1.114 61 D HN 0.002 nan 8.370 nan 0.000 0.500 62 S N 0.413 116.143 115.700 0.050 0.000 2.565 62 S HA 0.588 5.058 4.470 -0.001 0.000 0.290 62 S C -0.086 174.625 174.600 0.185 0.000 1.150 62 S CA -0.598 57.623 58.200 0.034 0.000 1.058 62 S CB 2.717 65.803 63.200 -0.191 0.000 1.032 62 S HN -0.154 nan 8.310 nan 0.000 0.510 63 V N 2.892 122.867 119.914 0.102 0.000 2.709 63 V HA 0.529 4.649 4.120 -0.001 0.000 0.308 63 V C -1.047 174.955 176.094 -0.153 0.000 1.062 63 V CA -0.775 61.542 62.300 0.028 0.000 0.901 63 V CB 1.742 33.323 31.823 -0.404 0.000 1.003 63 V HN 0.686 nan 8.190 nan 0.000 0.425 64 L N 4.911 126.112 121.223 -0.036 0.000 2.313 64 L HA 0.740 5.080 4.340 -0.001 0.000 0.283 64 L C -1.316 175.596 176.870 0.070 0.000 1.013 64 L CA -0.227 54.556 54.840 -0.094 0.000 0.816 64 L CB 1.302 43.140 42.059 -0.368 0.000 1.236 64 L HN 0.581 nan 8.230 nan 0.000 0.419 65 F N 3.846 123.760 119.950 -0.060 0.000 2.518 65 F HA 0.481 5.008 4.527 -0.001 0.000 0.323 65 F C -0.476 175.371 175.800 0.080 0.000 1.129 65 F CA -0.516 57.497 58.000 0.021 0.000 0.920 65 F CB 1.749 40.778 39.000 0.048 0.000 1.160 65 F HN 0.568 nan 8.300 nan 0.000 0.440 66 Q N 5.581 125.065 119.800 -0.527 0.000 2.681 66 Q HA 0.091 4.430 4.340 -0.001 0.000 0.222 66 Q C 0.926 176.407 176.000 -0.864 0.000 1.258 66 Q CA -0.365 55.164 55.803 -0.457 0.000 1.014 66 Q CB 1.142 29.799 28.738 -0.135 0.000 1.384 66 Q HN 0.596 nan 8.270 nan 0.000 0.570 67 K N 2.565 122.449 120.400 -0.859 0.000 2.209 67 K HA -0.201 4.118 4.320 -0.001 0.000 0.204 67 K C 1.508 178.038 176.600 -0.116 0.000 1.048 67 K CA 1.759 57.756 56.287 -0.483 0.000 0.940 67 K CB 0.072 32.604 32.500 0.054 0.000 0.729 67 K HN 0.545 nan 8.250 nan 0.000 0.451 68 N N 0.556 119.214 118.700 -0.071 0.000 2.272 68 N HA -0.167 4.572 4.740 -0.001 0.000 0.185 68 N C 0.024 175.522 175.510 -0.020 0.000 1.014 68 N CA 0.709 53.763 53.050 0.006 0.000 0.870 68 N CB -0.305 38.193 38.487 0.019 0.000 0.975 68 N HN 0.128 nan 8.380 nan 0.000 0.433 69 I N 2.514 123.044 120.570 -0.068 0.000 2.347 69 I HA 0.085 4.255 4.170 -0.001 0.000 0.294 69 I C 0.693 176.807 176.117 -0.005 0.000 1.090 69 I CA -0.884 60.393 61.300 -0.038 0.000 1.314 69 I CB -0.476 37.502 38.000 -0.038 0.000 1.423 69 I HN 0.223 nan 8.210 nan 0.000 0.503 70 E N 6.619 126.827 120.200 0.014 0.000 2.502 70 E HA -0.127 4.222 4.350 -0.001 0.000 0.261 70 E C 0.043 176.674 176.600 0.052 0.000 0.974 70 E CA 0.396 56.818 56.400 0.037 0.000 0.936 70 E CB 0.340 30.054 29.700 0.023 0.000 0.926 70 E HN 0.560 nan 8.360 nan 0.000 0.459 71 D N 1.459 121.907 120.400 0.080 0.000 3.046 71 D HA -0.210 4.429 4.640 -0.001 0.000 0.210 71 D C -0.297 176.065 176.300 0.104 0.000 1.124 71 D CA 1.252 55.304 54.000 0.086 0.000 0.986 71 D CB -1.535 39.299 40.800 0.056 0.000 1.118 71 D HN 0.360 nan 8.370 nan 0.000 0.416 72 S N -0.062 115.714 115.700 0.127 0.000 2.549 72 S HA 0.058 4.527 4.470 -0.001 0.000 0.286 72 S C 1.104 175.852 174.600 0.245 0.000 1.314 72 S CA 0.426 58.722 58.200 0.160 0.000 1.062 72 S CB 0.888 64.160 63.200 0.119 0.000 0.865 72 S HN 0.060 nan 8.310 nan 0.000 0.498 73 E N 2.237 122.526 120.200 0.149 0.000 2.601 73 E HA 0.187 4.537 4.350 -0.001 0.000 0.219 73 E C 0.178 176.776 176.600 -0.003 0.000 0.964 73 E CA -0.094 56.344 56.400 0.063 0.000 1.050 73 E CB 0.569 30.283 29.700 0.025 0.000 1.068 73 E HN 0.747 nan 8.360 nan 0.000 0.496 74 I N -1.266 119.316 120.570 0.021 0.000 2.603 74 I HA 0.787 4.956 4.170 -0.001 0.000 0.300 74 I C -0.565 175.451 176.117 -0.168 0.000 1.017 74 I CA -0.998 60.225 61.300 -0.128 0.000 1.098 74 I CB 1.596 39.464 38.000 -0.221 0.000 1.279 74 I HN -0.211 nan 8.210 nan 0.000 0.437 75 A N 5.349 128.012 122.820 -0.263 0.000 2.346 75 A HA 0.841 5.161 4.320 -0.001 0.000 0.313 75 A C -1.757 175.541 177.584 -0.476 0.000 1.140 75 A CA -0.520 51.378 52.037 -0.231 0.000 0.826 75 A CB 1.109 20.085 19.000 -0.039 0.000 1.332 75 A HN 0.718 nan 8.150 nan 0.000 0.457 76 Y N -0.835 119.461 120.300 -0.008 0.000 2.409 76 Y HA 0.585 5.135 4.550 -0.001 0.000 0.343 76 Y C -0.818 175.185 175.900 0.171 0.000 0.973 76 Y CA -0.330 57.762 58.100 -0.014 0.000 1.064 76 Y CB 1.945 40.270 38.460 -0.226 0.000 1.207 76 Y HN 0.667 nan 8.280 nan 0.000 0.452 77 Y N 2.809 123.274 120.300 0.275 0.000 2.441 77 Y HA 0.367 4.916 4.550 -0.001 0.000 0.334 77 Y C -1.836 174.257 175.900 0.322 0.000 1.061 77 Y CA -1.964 56.332 58.100 0.327 0.000 1.032 77 Y CB 0.906 39.460 38.460 0.156 0.000 1.266 77 Y HN 0.635 nan 8.280 nan 0.000 0.441 78 Y N 7.139 127.219 120.300 -0.365 0.000 2.480 78 Y HA 0.262 4.812 4.550 -0.001 0.000 0.341 78 Y C -0.093 175.254 175.900 -0.921 0.000 1.031 78 Y CA -0.007 57.806 58.100 -0.479 0.000 1.295 78 Y CB 0.326 38.539 38.460 -0.410 0.000 1.162 78 Y HN 0.716 nan 8.280 nan 0.000 0.523 79 N N 9.181 127.312 118.700 -0.948 0.000 2.406 79 N HA 0.142 4.882 4.740 -0.001 0.000 0.251 79 N C -1.955 173.108 175.510 -0.746 0.000 1.069 79 N CA -1.865 50.785 53.050 -0.667 0.000 0.947 79 N CB 1.490 39.819 38.487 -0.265 0.000 1.111 79 N HN 0.452 nan 8.380 nan 0.000 0.497 80 P HA -0.047 nan 4.420 nan 0.000 0.217 80 P C 1.159 178.386 177.300 -0.122 0.000 1.150 80 P CA 0.977 63.947 63.100 -0.217 0.000 0.832 80 P CB 0.178 31.963 31.700 0.142 0.000 0.787 81 G N -0.317 108.430 108.800 -0.089 0.000 2.421 81 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 81 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 81 G C 1.355 176.212 174.900 -0.071 0.000 1.143 81 G CA 0.751 45.824 45.100 -0.045 0.000 0.784 81 G HN 0.238 nan 8.290 nan 0.000 0.541 82 D N -0.578 119.743 120.400 -0.131 0.000 2.338 82 D HA 0.154 4.793 4.640 -0.001 0.000 0.208 82 D C 2.001 178.215 176.300 -0.142 0.000 0.997 82 D CA 1.119 55.051 54.000 -0.114 0.000 0.880 82 D CB -0.195 40.541 40.800 -0.108 0.000 0.980 82 D HN 0.285 nan 8.370 nan 0.000 0.509 83 G N 0.759 109.388 108.800 -0.286 0.000 2.160 83 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.251 83 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.251 83 G C 0.076 174.880 174.900 -0.161 0.000 1.008 83 G CA 0.568 45.517 45.100 -0.252 0.000 0.724 83 G HN 0.439 nan 8.290 nan 0.000 0.514 84 E N -0.797 119.248 120.200 -0.259 0.000 2.299 84 E HA 0.574 4.923 4.350 -0.001 0.000 0.265 84 E C 0.179 176.734 176.600 -0.074 0.000 0.911 84 E CA -1.268 55.086 56.400 -0.077 0.000 0.789 84 E CB 1.368 31.045 29.700 -0.039 0.000 1.246 84 E HN 0.063 nan 8.360 nan 0.000 0.427 85 I N 2.083 122.696 120.570 0.072 0.000 2.471 85 I HA 0.072 4.242 4.170 -0.001 0.000 0.286 85 I C 0.128 176.314 176.117 0.114 0.000 1.079 85 I CA 0.321 61.700 61.300 0.131 0.000 1.398 85 I CB 0.583 38.684 38.000 0.169 0.000 1.403 85 I HN 0.499 nan 8.210 nan 0.000 0.530 86 Q N 5.865 125.745 119.800 0.133 0.000 2.316 86 Q HA 0.315 4.655 4.340 -0.001 0.000 0.264 86 Q C -0.845 175.242 176.000 0.144 0.000 0.987 86 Q CA -0.665 55.216 55.803 0.130 0.000 0.852 86 Q CB 1.737 30.564 28.738 0.148 0.000 1.287 86 Q HN 0.548 nan 8.270 nan 0.000 0.448 87 E N 4.334 124.575 120.200 0.068 0.000 2.259 87 E HA 0.364 4.714 4.350 -0.001 0.000 0.281 87 E C -0.288 176.287 176.600 -0.042 0.000 1.027 87 E CA -0.238 56.125 56.400 -0.062 0.000 0.838 87 E CB 0.973 30.619 29.700 -0.091 0.000 1.066 87 E HN 0.526 nan 8.360 nan 0.000 0.401 88 I N -1.794 118.726 120.570 -0.084 0.000 3.042 88 I HA 0.451 4.621 4.170 -0.001 0.000 0.310 88 I C -0.600 175.467 176.117 -0.083 0.000 1.117 88 I CA -1.382 59.888 61.300 -0.049 0.000 1.003 88 I CB 1.872 39.863 38.000 -0.015 0.000 1.228 88 I HN 0.099 nan 8.210 nan 0.000 0.443 89 D N 2.831 123.194 120.400 -0.063 0.000 2.472 89 D HA 0.017 4.656 4.640 -0.001 0.000 0.237 89 D C -0.102 176.125 176.300 -0.123 0.000 1.141 89 D CA 0.213 54.165 54.000 -0.079 0.000 0.875 89 D CB 0.826 41.594 40.800 -0.052 0.000 1.192 89 D HN 0.533 nan 8.370 nan 0.000 0.450 90 K N 2.082 122.349 120.400 -0.222 0.000 2.511 90 K HA -0.167 4.152 4.320 -0.001 0.000 0.280 90 K C -0.253 176.125 176.600 -0.369 0.000 1.008 90 K CA -0.042 55.935 56.287 -0.517 0.000 1.050 90 K CB 0.019 32.085 32.500 -0.724 0.000 0.889 90 K HN 0.370 nan 8.250 nan 0.000 0.484 91 Y N 0.209 120.358 120.300 -0.251 0.000 4.538 91 Y HA -0.286 4.263 4.550 -0.001 0.000 0.225 91 Y C -0.111 175.686 175.900 -0.172 0.000 1.074 91 Y CA 0.750 58.636 58.100 -0.356 0.000 1.942 91 Y CB -1.512 36.703 38.460 -0.408 0.000 1.618 91 Y HN 0.543 nan 8.280 nan 0.000 0.642 92 K N 0.770 121.205 120.400 0.059 0.000 2.095 92 K HA 0.586 4.906 4.320 -0.001 0.000 0.252 92 K C 0.235 176.889 176.600 0.090 0.000 0.977 92 K CA -0.731 55.582 56.287 0.043 0.000 0.900 92 K CB 1.370 33.870 32.500 0.000 0.000 1.060 92 K HN -0.021 nan 8.250 nan 0.000 0.449 93 I N 3.264 123.855 120.570 0.035 0.000 2.406 93 I HA 0.282 4.452 4.170 -0.001 0.000 0.290 93 I C -2.214 173.853 176.117 -0.084 0.000 0.999 93 I CA -3.135 58.175 61.300 0.017 0.000 1.124 93 I CB 0.937 38.960 38.000 0.038 0.000 1.289 93 I HN 0.173 nan 8.210 nan 0.000 0.441 94 P HA 0.060 nan 4.420 nan 0.000 0.266 94 P C 1.060 178.255 177.300 -0.174 0.000 1.195 94 P CA 0.079 62.982 63.100 -0.328 0.000 0.768 94 P CB 0.549 31.688 31.700 -0.935 0.000 0.838 95 S N 2.556 118.199 115.700 -0.095 0.000 2.402 95 S HA -0.215 4.254 4.470 -0.001 0.000 0.233 95 S C 1.680 176.272 174.600 -0.014 0.000 1.030 95 S CA 1.247 59.425 58.200 -0.037 0.000 1.003 95 S CB -1.271 61.920 63.200 -0.014 0.000 0.813 95 S HN 0.408 nan 8.310 nan 0.000 0.477 96 I N 1.817 122.384 120.570 -0.005 0.000 2.454 96 I HA -0.057 4.113 4.170 -0.001 0.000 0.254 96 I C 2.073 178.224 176.117 0.056 0.000 1.156 96 I CA 1.354 62.689 61.300 0.058 0.000 1.433 96 I CB -0.375 37.720 38.000 0.159 0.000 1.082 96 I HN 0.496 nan 8.210 nan 0.000 0.432 97 I N -2.862 117.719 120.570 0.019 0.000 4.081 97 I HA 0.193 4.363 4.170 -0.001 0.000 0.333 97 I C 1.792 177.927 176.117 0.030 0.000 1.413 97 I CA 0.059 61.385 61.300 0.042 0.000 1.110 97 I CB 0.037 38.081 38.000 0.074 0.000 1.082 97 I HN 0.009 nan 8.210 nan 0.000 0.402 98 S N 0.708 116.413 115.700 0.010 0.000 2.607 98 S HA -0.099 4.371 4.470 -0.001 0.000 0.224 98 S C 1.235 175.848 174.600 0.021 0.000 0.969 98 S CA 0.739 58.947 58.200 0.014 0.000 0.927 98 S CB -0.600 62.600 63.200 -0.001 0.000 0.772 98 S HN 0.690 nan 8.310 nan 0.000 0.533 99 D N 0.736 121.150 120.400 0.024 0.000 2.339 99 D HA 0.026 4.665 4.640 -0.001 0.000 0.217 99 D C 0.527 176.844 176.300 0.029 0.000 1.050 99 D CA -0.207 53.806 54.000 0.022 0.000 0.856 99 D CB -0.364 40.447 40.800 0.018 0.000 0.922 99 D HN 0.335 nan 8.370 nan 0.000 0.518 100 R N 1.448 121.973 120.500 0.041 0.000 2.543 100 R HA 0.199 4.539 4.340 -0.001 0.000 0.277 100 R C -1.542 174.792 176.300 0.056 0.000 1.074 100 R CA -0.999 55.132 56.100 0.052 0.000 1.076 100 R CB 0.379 30.723 30.300 0.073 0.000 0.993 100 R HN 0.066 nan 8.270 nan 0.000 0.459 101 P HA 0.031 nan 4.420 nan 0.000 0.253 101 P C -0.565 176.765 177.300 0.050 0.000 1.260 101 P CA 0.668 63.793 63.100 0.042 0.000 0.800 101 P CB 0.495 32.215 31.700 0.033 0.000 1.162 102 K N 0.189 120.640 120.400 0.085 0.000 2.502 102 K HA 0.538 4.857 4.320 -0.001 0.000 0.257 102 K C -1.781 174.889 176.600 0.116 0.000 0.938 102 K CA -1.063 55.271 56.287 0.080 0.000 0.819 102 K CB 2.469 35.018 32.500 0.082 0.000 1.333 102 K HN -0.114 nan 8.250 nan 0.000 0.434 103 I N 2.733 123.334 120.570 0.051 0.000 2.436 103 I HA 0.360 4.529 4.170 -0.001 0.000 0.289 103 I C -1.303 174.800 176.117 -0.024 0.000 1.010 103 I CA -0.687 60.657 61.300 0.074 0.000 1.098 103 I CB 1.355 39.393 38.000 0.063 0.000 1.266 103 I HN 0.582 nan 8.210 nan 0.000 0.434 104 K N 8.402 128.788 120.400 -0.024 0.000 2.316 104 K HA 0.424 4.743 4.320 -0.001 0.000 0.267 104 K C -1.574 175.110 176.600 0.139 0.000 1.025 104 K CA -0.598 55.626 56.287 -0.106 0.000 0.896 104 K CB 1.101 33.318 32.500 -0.472 0.000 1.124 104 K HN 0.673 nan 8.250 nan 0.000 0.451 105 L N 4.798 126.051 121.223 0.050 0.000 2.283 105 L HA 0.281 4.621 4.340 -0.001 0.000 0.281 105 L C -0.796 176.015 176.870 -0.097 0.000 1.033 105 L CA -0.279 54.548 54.840 -0.022 0.000 0.848 105 L CB 1.507 43.509 42.059 -0.095 0.000 1.226 105 L HN 0.696 nan 8.230 nan 0.000 0.429 106 T N 4.398 118.916 114.554 -0.059 0.000 2.744 106 T HA 0.417 4.766 4.350 -0.001 0.000 0.291 106 T C -0.537 174.065 174.700 -0.163 0.000 0.957 106 T CA -0.046 62.066 62.100 0.020 0.000 1.002 106 T CB 0.388 69.393 68.868 0.228 0.000 0.919 106 T HN 0.134 nan 8.240 nan 0.000 0.468 107 F N 3.319 123.388 119.950 0.200 0.000 2.388 107 F HA 0.504 5.030 4.527 -0.001 0.000 0.358 107 F C 0.411 176.395 175.800 0.307 0.000 1.122 107 F CA -1.096 57.049 58.000 0.243 0.000 1.056 107 F CB 0.697 39.868 39.000 0.284 0.000 1.155 107 F HN 0.361 nan 8.300 nan 0.000 0.461 108 I N 3.305 124.085 120.570 0.350 0.000 2.331 108 I HA 0.714 4.883 4.170 -0.001 0.000 0.292 108 I C 0.487 176.685 176.117 0.135 0.000 0.998 108 I CA -0.086 61.356 61.300 0.237 0.000 1.267 108 I CB 0.976 39.051 38.000 0.125 0.000 1.386 108 I HN 0.732 nan 8.210 nan 0.000 0.476 109 G N 4.817 113.632 108.800 0.025 0.000 2.441 109 G HA2 0.288 4.248 3.960 -0.001 0.000 0.294 109 G HA3 0.288 4.248 3.960 -0.001 0.000 0.294 109 G C -1.538 173.162 174.900 -0.333 0.000 1.393 109 G CA -0.708 44.239 45.100 -0.255 0.000 0.796 109 G HN 0.515 nan 8.290 nan 0.000 0.494 110 H N -0.117 118.779 119.070 -0.290 0.000 2.489 110 H HA 0.506 5.062 4.556 -0.001 0.000 0.322 110 H C 0.918 176.179 175.328 -0.110 0.000 1.091 110 H CA 0.358 56.338 56.048 -0.113 0.000 1.291 110 H CB 1.685 31.413 29.762 -0.057 0.000 1.436 110 H HN 0.729 nan 8.280 nan 0.000 0.480 111 G N 2.384 111.278 108.800 0.158 0.000 2.588 111 G HA2 0.129 4.089 3.960 -0.001 0.000 0.278 111 G HA3 0.129 4.089 3.960 -0.001 0.000 0.278 111 G C 0.148 175.126 174.900 0.129 0.000 1.307 111 G CA -0.559 44.644 45.100 0.171 0.000 1.016 111 G HN 0.390 nan 8.290 nan 0.000 0.503 112 K N -1.271 119.186 120.400 0.095 0.000 2.177 112 K HA 0.396 4.716 4.320 -0.001 0.000 0.238 112 K C 1.396 178.057 176.600 0.102 0.000 1.015 112 K CA 0.178 56.511 56.287 0.077 0.000 0.922 112 K CB 0.351 32.874 32.500 0.037 0.000 1.127 112 K HN 0.544 nan 8.250 nan 0.000 0.469 113 D N 0.356 120.809 120.400 0.089 0.000 2.263 113 D HA -0.047 4.593 4.640 -0.001 0.000 0.208 113 D C 0.785 177.153 176.300 0.114 0.000 0.971 113 D CA 2.015 56.075 54.000 0.100 0.000 0.867 113 D CB 0.072 40.919 40.800 0.077 0.000 0.929 113 D HN 0.582 nan 8.370 nan 0.000 0.492 114 E N -1.403 118.862 120.200 0.109 0.000 2.359 114 E HA 0.577 4.926 4.350 -0.001 0.000 0.266 114 E C -0.459 176.237 176.600 0.160 0.000 0.920 114 E CA -0.954 55.532 56.400 0.142 0.000 0.788 114 E CB 0.937 30.708 29.700 0.118 0.000 1.279 114 E HN 0.516 nan 8.360 nan 0.000 0.438 115 F N 2.294 122.282 119.950 0.064 0.000 2.623 115 F HA 0.241 4.768 4.527 -0.001 0.000 0.386 115 F C 0.476 176.296 175.800 0.034 0.000 1.068 115 F CA 0.977 58.997 58.000 0.034 0.000 1.265 115 F CB 0.121 39.123 39.000 0.003 0.000 1.026 115 F HN 0.757 nan 8.300 nan 0.000 0.568 116 N N 1.641 119.892 118.700 -0.749 0.000 2.416 116 N HA 0.420 5.159 4.740 -0.001 0.000 0.276 116 N C -0.452 174.609 175.510 -0.748 0.000 1.261 116 N CA -0.120 52.536 53.050 -0.657 0.000 0.790 116 N CB 1.881 40.229 38.487 -0.232 0.000 1.554 116 N HN 0.425 nan 8.380 nan 0.000 0.481 117 T N -3.422 110.877 114.554 -0.426 0.000 3.010 117 T HA 0.274 4.624 4.350 -0.001 0.000 0.257 117 T C -0.088 174.675 174.700 0.105 0.000 1.020 117 T CA 0.229 62.222 62.100 -0.178 0.000 0.938 117 T CB -0.017 68.773 68.868 -0.130 0.000 1.049 117 T HN 0.449 nan 8.240 nan 0.000 0.522 118 D N 0.482 120.951 120.400 0.115 0.000 2.470 118 D HA 0.389 5.029 4.640 -0.001 0.000 0.238 118 D C 0.108 176.618 176.300 0.349 0.000 1.054 118 D CA 0.049 54.162 54.000 0.188 0.000 0.896 118 D CB 1.269 42.111 40.800 0.070 0.000 1.118 118 D HN 0.406 nan 8.370 nan 0.000 0.497 119 I N 0.112 120.821 120.570 0.232 0.000 2.582 119 I HA 0.382 4.551 4.170 -0.001 0.000 0.292 119 I C -1.866 174.222 176.117 -0.048 0.000 1.066 119 I CA -1.009 60.399 61.300 0.180 0.000 1.053 119 I CB 2.369 40.423 38.000 0.091 0.000 1.241 119 I HN -0.299 nan 8.210 nan 0.000 0.421 120 F N 7.668 127.470 119.950 -0.246 0.000 2.536 120 F HA 0.649 5.176 4.527 -0.001 0.000 0.322 120 F C 0.548 176.363 175.800 0.026 0.000 1.144 120 F CA -0.157 57.657 58.000 -0.310 0.000 0.924 120 F CB 1.692 40.263 39.000 -0.715 0.000 1.181 120 F HN 0.702 nan 8.300 nan 0.000 0.438 121 A N 3.885 126.341 122.820 -0.606 0.000 2.799 121 A HA 0.102 4.421 4.320 -0.001 0.000 0.287 121 A C 1.719 179.327 177.584 0.041 0.000 1.484 121 A CA 1.551 53.359 52.037 -0.382 0.000 0.813 121 A CB -2.191 16.402 19.000 -0.679 0.000 1.009 121 A HN 2.723 nan 8.150 nan 0.000 0.545 122 G N -3.762 105.051 108.800 0.022 0.000 2.179 122 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 122 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 122 G C -0.001 174.850 174.900 -0.082 0.000 0.977 122 G CA 0.448 45.531 45.100 -0.028 0.000 0.641 122 G HN 1.367 nan 8.290 nan 0.000 0.533 123 F N 2.373 122.334 119.950 0.017 0.000 2.427 123 F HA 0.492 5.018 4.527 -0.001 0.000 0.346 123 F C 0.773 176.690 175.800 0.195 0.000 1.120 123 F CA -0.584 57.470 58.000 0.089 0.000 1.033 123 F CB 1.228 40.286 39.000 0.097 0.000 1.126 123 F HN 0.219 nan 8.300 nan 0.000 0.462 124 D N 1.464 122.024 120.400 0.268 0.000 2.384 124 D HA 0.035 4.674 4.640 -0.001 0.000 0.244 124 D C 1.085 177.509 176.300 0.206 0.000 1.251 124 D CA -0.456 53.697 54.000 0.255 0.000 0.961 124 D CB 0.435 41.301 40.800 0.110 0.000 1.116 124 D HN 0.265 nan 8.370 nan 0.000 0.484 125 V N 0.434 120.332 119.914 -0.027 0.000 2.332 125 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 125 V C 1.834 177.878 176.094 -0.083 0.000 1.055 125 V CA 2.394 64.546 62.300 -0.246 0.000 1.038 125 V CB -0.906 30.690 31.823 -0.379 0.000 0.651 125 V HN 0.560 nan 8.190 nan 0.000 0.450 126 D N -0.266 120.117 120.400 -0.027 0.000 2.087 126 D HA -0.153 4.487 4.640 -0.001 0.000 0.192 126 D C 2.410 178.739 176.300 0.049 0.000 0.993 126 D CA 1.832 55.832 54.000 -0.001 0.000 0.828 126 D CB -0.143 40.659 40.800 0.003 0.000 0.968 126 D HN 0.328 nan 8.370 nan 0.000 0.448 127 S N -0.172 115.594 115.700 0.110 0.000 2.359 127 S HA -0.147 4.322 4.470 -0.001 0.000 0.224 127 S C 1.756 176.529 174.600 0.288 0.000 1.035 127 S CA 0.511 58.837 58.200 0.211 0.000 1.018 127 S CB -0.318 63.014 63.200 0.221 0.000 0.876 127 S HN 0.175 nan 8.310 nan 0.000 0.448 128 L N 1.675 123.045 121.223 0.246 0.000 2.056 128 L HA -0.002 4.337 4.340 -0.001 0.000 0.207 128 L C 2.466 179.287 176.870 -0.082 0.000 1.078 128 L CA 1.842 56.668 54.840 -0.022 0.000 0.749 128 L CB -1.120 40.902 42.059 -0.061 0.000 0.901 128 L HN 0.313 nan 8.230 nan 0.000 0.433 129 S N -1.599 114.076 115.700 -0.042 0.000 2.374 129 S HA -0.235 4.234 4.470 -0.001 0.000 0.227 129 S C 1.934 176.517 174.600 -0.027 0.000 1.037 129 S CA 2.095 60.264 58.200 -0.053 0.000 1.024 129 S CB -0.498 62.666 63.200 -0.060 0.000 0.861 129 S HN 0.651 nan 8.310 nan 0.000 0.456 130 T N 1.201 115.761 114.554 0.010 0.000 2.746 130 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 130 T C 1.774 176.495 174.700 0.034 0.000 1.039 130 T CA 1.667 63.783 62.100 0.027 0.000 1.142 130 T CB -0.538 68.365 68.868 0.058 0.000 0.866 130 T HN 0.530 nan 8.240 nan 0.000 0.444 131 E N 1.130 121.365 120.200 0.058 0.000 2.058 131 E HA -0.084 4.265 4.350 -0.001 0.000 0.194 131 E C 1.991 178.583 176.600 -0.014 0.000 0.997 131 E CA 1.114 57.560 56.400 0.077 0.000 0.801 131 E CB -0.556 29.192 29.700 0.080 0.000 0.746 131 E HN 0.531 nan 8.360 nan 0.000 0.450 132 I N 0.572 121.125 120.570 -0.028 0.000 2.163 132 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 132 I C 2.255 178.304 176.117 -0.114 0.000 1.085 132 I CA 1.680 62.961 61.300 -0.032 0.000 1.347 132 I CB -0.372 37.630 38.000 0.004 0.000 1.044 132 I HN 0.199 nan 8.210 nan 0.000 0.408 133 E N 0.977 121.129 120.200 -0.081 0.000 2.058 133 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 133 E C 2.356 178.892 176.600 -0.106 0.000 0.997 133 E CA 1.376 57.727 56.400 -0.082 0.000 0.801 133 E CB -0.285 29.385 29.700 -0.049 0.000 0.746 133 E HN 0.539 nan 8.360 nan 0.000 0.450 134 A N 1.703 124.467 122.820 -0.094 0.000 1.883 134 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 134 A C 2.448 179.888 177.584 -0.240 0.000 1.186 134 A CA 1.973 53.957 52.037 -0.088 0.000 0.624 134 A CB -0.924 18.086 19.000 0.017 0.000 0.822 134 A HN 0.309 nan 8.150 nan 0.000 0.444 135 A N 0.040 122.514 122.820 -0.577 0.000 1.873 135 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 135 A C 2.005 179.300 177.584 -0.481 0.000 1.193 135 A CA 1.909 53.305 52.037 -1.069 0.000 0.629 135 A CB -0.607 17.573 19.000 -1.366 0.000 0.826 135 A HN 0.428 nan 8.150 nan 0.000 0.447 136 I N 0.232 120.617 120.570 -0.308 0.000 2.286 136 I HA -0.184 3.986 4.170 -0.001 0.000 0.248 136 I C 2.075 178.115 176.117 -0.129 0.000 1.115 136 I CA 1.920 63.110 61.300 -0.183 0.000 1.392 136 I CB -1.567 36.357 38.000 -0.127 0.000 1.065 136 I HN 0.372 nan 8.210 nan 0.000 0.418 137 D N 0.832 121.162 120.400 -0.117 0.000 2.117 137 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 137 D C 2.354 178.618 176.300 -0.059 0.000 0.987 137 D CA 1.148 55.105 54.000 -0.072 0.000 0.829 137 D CB 0.057 40.825 40.800 -0.054 0.000 0.961 137 D HN 0.247 nan 8.370 nan 0.000 0.460 138 L N -0.204 120.979 121.223 -0.067 0.000 2.068 138 L HA 0.024 4.364 4.340 -0.001 0.000 0.204 138 L C 2.505 179.351 176.870 -0.040 0.000 1.076 138 L CA 1.053 55.873 54.840 -0.033 0.000 0.753 138 L CB -0.393 41.675 42.059 0.014 0.000 0.910 138 L HN 0.013 nan 8.230 nan 0.000 0.439 139 A N 0.838 123.613 122.820 -0.074 0.000 2.015 139 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 139 A C 2.241 179.799 177.584 -0.044 0.000 1.163 139 A CA 1.637 53.636 52.037 -0.063 0.000 0.646 139 A CB -0.487 18.447 19.000 -0.109 0.000 0.806 139 A HN 0.524 nan 8.150 nan 0.000 0.448 140 K N -0.277 120.093 120.400 -0.049 0.000 2.280 140 K HA -0.126 4.193 4.320 -0.001 0.000 0.202 140 K C 0.854 177.440 176.600 -0.024 0.000 1.047 140 K CA 1.402 57.668 56.287 -0.035 0.000 0.942 140 K CB -0.125 32.352 32.500 -0.038 0.000 0.739 140 K HN 0.316 nan 8.250 nan 0.000 0.457 141 E N 1.287 121.474 120.200 -0.022 0.000 2.347 141 E HA -0.119 4.230 4.350 -0.001 0.000 0.196 141 E C 0.704 177.296 176.600 -0.012 0.000 1.008 141 E CA 0.913 57.304 56.400 -0.016 0.000 0.852 141 E CB 0.075 29.766 29.700 -0.014 0.000 0.783 141 E HN 0.529 nan 8.360 nan 0.000 0.505 142 D N -0.022 120.370 120.400 -0.012 0.000 2.470 142 D HA 0.151 4.790 4.640 -0.001 0.000 0.238 142 D C 1.197 177.494 176.300 -0.004 0.000 1.054 142 D CA 0.148 54.144 54.000 -0.008 0.000 0.896 142 D CB 1.016 41.811 40.800 -0.007 0.000 1.118 142 D HN 0.226 nan 8.370 nan 0.000 0.497 143 I N -2.284 118.284 120.570 -0.005 0.000 2.934 143 I HA 0.605 4.775 4.170 -0.001 0.000 0.306 143 I C -0.821 175.294 176.117 -0.003 0.000 1.110 143 I CA -0.770 60.531 61.300 0.002 0.000 1.019 143 I CB 2.720 40.727 38.000 0.011 0.000 1.227 143 I HN -0.415 nan 8.210 nan 0.000 0.434 144 S N 3.966 119.666 115.700 0.001 0.000 2.235 144 S HA 0.400 4.870 4.470 -0.001 0.000 0.152 144 S C -2.417 172.185 174.600 0.003 0.000 1.649 144 S CA -0.759 57.440 58.200 -0.002 0.000 1.277 144 S CB 0.137 63.336 63.200 -0.002 0.000 1.299 144 S HN 0.605 nan 8.310 nan 0.000 0.388 145 P HA 0.275 nan 4.420 nan 0.000 0.274 145 P C 0.143 177.444 177.300 0.002 0.000 1.246 145 P CA -0.531 62.575 63.100 0.010 0.000 0.795 145 P CB 0.858 32.566 31.700 0.014 0.000 1.006 146 K N -1.082 119.321 120.400 0.004 0.000 2.358 146 K HA 0.292 4.612 4.320 -0.001 0.000 0.197 146 K C 0.415 177.009 176.600 -0.010 0.000 1.025 146 K CA -0.196 56.090 56.287 -0.002 0.000 1.104 146 K CB 0.388 32.888 32.500 0.001 0.000 0.855 146 K HN 0.237 nan 8.250 nan 0.000 0.531 147 S N 0.429 116.121 115.700 -0.013 0.000 2.550 147 S HA 0.577 5.046 4.470 -0.001 0.000 0.270 147 S C -1.912 172.664 174.600 -0.040 0.000 1.145 147 S CA -0.859 57.321 58.200 -0.032 0.000 0.852 147 S CB 1.529 64.703 63.200 -0.043 0.000 1.119 147 S HN 0.343 nan 8.310 nan 0.000 0.465 148 I N 2.458 122.994 120.570 -0.058 0.000 2.607 148 I HA 0.514 4.683 4.170 -0.001 0.000 0.290 148 I C -1.048 175.014 176.117 -0.092 0.000 1.129 148 I CA -0.395 60.866 61.300 -0.065 0.000 1.042 148 I CB 1.733 39.707 38.000 -0.043 0.000 1.242 148 I HN 0.757 nan 8.210 nan 0.000 0.421 149 E N 7.595 127.725 120.200 -0.116 0.000 2.151 149 E HA 0.462 4.812 4.350 -0.001 0.000 0.275 149 E C -1.396 175.180 176.600 -0.039 0.000 0.936 149 E CA -0.747 55.585 56.400 -0.112 0.000 0.777 149 E CB 1.592 31.185 29.700 -0.178 0.000 1.108 149 E HN 0.569 nan 8.360 nan 0.000 0.401 150 I N 4.508 125.084 120.570 0.011 0.000 2.306 150 I HA 0.144 4.313 4.170 -0.001 0.000 0.288 150 I C -0.204 175.975 176.117 0.103 0.000 1.036 150 I CA -0.525 60.832 61.300 0.096 0.000 1.221 150 I CB 0.782 38.863 38.000 0.135 0.000 1.385 150 I HN 0.378 nan 8.210 nan 0.000 0.472 151 N N 7.876 126.645 118.700 0.116 0.000 2.462 151 N HA 0.304 5.044 4.740 -0.001 0.000 0.242 151 N C -0.860 174.727 175.510 0.130 0.000 1.010 151 N CA -0.318 52.794 53.050 0.102 0.000 0.939 151 N CB 0.599 39.145 38.487 0.098 0.000 1.127 151 N HN 0.463 nan 8.380 nan 0.000 0.509 152 L N 3.536 124.763 121.223 0.007 0.000 2.363 152 L HA 0.247 4.586 4.340 -0.001 0.000 0.286 152 L C -0.048 176.764 176.870 -0.096 0.000 1.106 152 L CA -0.692 54.012 54.840 -0.227 0.000 0.859 152 L CB 0.252 41.944 42.059 -0.612 0.000 1.223 152 L HN 0.380 nan 8.230 nan 0.000 0.446 153 L N 4.461 125.781 121.223 0.163 0.000 2.315 153 L HA 0.741 5.081 4.340 -0.001 0.000 0.278 153 L C 0.224 177.296 176.870 0.338 0.000 1.088 153 L CA 0.249 55.217 54.840 0.212 0.000 0.899 153 L CB 0.197 42.375 42.059 0.199 0.000 1.277 153 L HN 0.544 nan 8.230 nan 0.000 0.431 154 G N 2.573 111.551 108.800 0.296 0.000 2.489 154 G HA2 0.342 4.302 3.960 -0.001 0.000 0.291 154 G HA3 0.342 4.302 3.960 -0.001 0.000 0.291 154 G C -1.352 173.697 174.900 0.247 0.000 1.487 154 G CA -0.615 44.697 45.100 0.352 0.000 0.795 154 G HN 0.483 nan 8.290 nan 0.000 0.513 155 C N 0.720 120.147 119.300 0.212 0.000 2.657 155 C HA 0.443 4.902 4.460 -0.001 0.000 0.404 155 C C 0.793 175.898 174.990 0.191 0.000 1.291 155 C CA -0.226 58.910 59.018 0.197 0.000 2.218 155 C CB 0.126 27.987 27.740 0.202 0.000 2.687 155 C HN 0.880 nan 8.230 nan 0.000 0.634 156 N N 1.209 120.018 118.700 0.182 0.000 2.738 156 N HA -0.141 4.599 4.740 -0.001 0.000 0.249 156 N C -0.002 175.654 175.510 0.242 0.000 1.047 156 N CA 0.635 53.809 53.050 0.207 0.000 0.707 156 N CB -0.579 38.041 38.487 0.222 0.000 0.937 156 N HN 0.630 nan 8.380 nan 0.000 0.545 157 M N -1.336 118.392 119.600 0.214 0.000 2.313 157 M HA 0.313 4.793 4.480 -0.001 0.000 0.273 157 M C -0.091 176.447 176.300 0.396 0.000 1.049 157 M CA 0.097 55.512 55.300 0.191 0.000 1.004 157 M CB -0.137 32.475 32.600 0.022 0.000 1.461 157 M HN 0.189 nan 8.290 nan 0.000 0.514 158 F N -0.393 119.680 119.950 0.205 0.000 2.591 158 F HA 0.598 5.125 4.527 -0.001 0.000 0.309 158 F C -0.783 174.828 175.800 -0.315 0.000 1.098 158 F CA -0.888 57.142 58.000 0.050 0.000 0.937 158 F CB 1.704 40.630 39.000 -0.123 0.000 1.250 158 F HN -0.189 nan 8.300 nan 0.000 0.447 159 S N 3.673 118.477 115.700 -1.494 0.000 2.540 159 S HA 0.386 4.856 4.470 -0.001 0.000 0.275 159 S C -0.537 173.327 174.600 -1.226 0.000 1.123 159 S CA -0.389 57.042 58.200 -1.282 0.000 0.907 159 S CB 0.816 63.045 63.200 -1.619 0.000 1.081 159 S HN 0.606 nan 8.310 nan 0.000 0.476 160 Y N 2.349 122.331 120.300 -0.529 0.000 2.529 160 Y HA 0.059 4.609 4.550 -0.001 0.000 0.290 160 Y C 2.536 178.305 175.900 -0.218 0.000 1.177 160 Y CA 0.874 58.822 58.100 -0.253 0.000 1.305 160 Y CB 0.167 38.607 38.460 -0.033 0.000 1.047 160 Y HN 0.771 nan 8.280 nan 0.000 0.522 161 S N 0.064 115.653 115.700 -0.185 0.000 2.522 161 S HA 0.053 4.522 4.470 -0.001 0.000 0.227 161 S C 0.520 175.058 174.600 -0.104 0.000 0.986 161 S CA 0.066 58.195 58.200 -0.118 0.000 0.929 161 S CB -0.996 62.122 63.200 -0.136 0.000 0.769 161 S HN 0.399 nan 8.310 nan 0.000 0.529 162 I N -2.265 118.210 120.570 -0.158 0.000 2.934 162 I HA 0.547 4.716 4.170 -0.001 0.000 0.306 162 I C -1.093 174.985 176.117 -0.064 0.000 1.110 162 I CA -1.342 59.913 61.300 -0.076 0.000 1.019 162 I CB 1.077 39.063 38.000 -0.023 0.000 1.227 162 I HN -0.285 nan 8.210 nan 0.000 0.434 163 N N 2.294 120.990 118.700 -0.007 0.000 2.292 163 N HA -0.069 4.670 4.740 -0.001 0.000 0.258 163 N C 1.049 176.572 175.510 0.021 0.000 1.261 163 N CA 0.193 53.254 53.050 0.019 0.000 0.845 163 N CB 1.556 40.063 38.487 0.033 0.000 1.064 163 N HN 0.703 nan 8.380 nan 0.000 0.471 164 V N 2.861 122.811 119.914 0.060 0.000 2.469 164 V HA -0.268 3.852 4.120 -0.001 0.000 0.251 164 V C 1.374 177.539 176.094 0.119 0.000 1.064 164 V CA 1.934 64.309 62.300 0.125 0.000 1.066 164 V CB -0.218 31.721 31.823 0.193 0.000 0.667 164 V HN 0.597 nan 8.190 nan 0.000 0.461 165 E N 0.066 120.316 120.200 0.085 0.000 2.338 165 E HA -0.142 4.208 4.350 -0.001 0.000 0.197 165 E C 1.959 178.589 176.600 0.050 0.000 1.007 165 E CA 1.145 57.585 56.400 0.066 0.000 0.849 165 E CB -0.108 29.625 29.700 0.055 0.000 0.774 165 E HN 0.740 nan 8.360 nan 0.000 0.506 166 E N 0.284 120.516 120.200 0.055 0.000 2.472 166 E HA 0.020 4.370 4.350 -0.001 0.000 0.196 166 E C 0.314 176.961 176.600 0.078 0.000 1.033 166 E CA 0.293 56.724 56.400 0.051 0.000 0.886 166 E CB 0.333 30.062 29.700 0.050 0.000 0.944 166 E HN 0.243 nan 8.360 nan 0.000 0.492 167 T N -2.275 112.346 114.554 0.112 0.000 2.868 167 T HA 0.023 4.373 4.350 -0.001 0.000 0.292 167 T C 0.898 175.699 174.700 0.168 0.000 1.028 167 T CA -0.590 61.621 62.100 0.184 0.000 1.059 167 T CB 1.032 70.047 68.868 0.245 0.000 0.991 167 T HN 0.046 nan 8.240 nan 0.000 0.531 168 Y N 2.999 123.335 120.300 0.060 0.000 2.081 168 Y HA -0.042 4.507 4.550 -0.001 0.000 0.280 168 Y C -0.578 175.346 175.900 0.040 0.000 1.163 168 Y CA 2.036 60.154 58.100 0.030 0.000 1.135 168 Y CB -1.157 37.308 38.460 0.010 0.000 0.970 168 Y HN 0.540 nan 8.280 nan 0.000 0.498 169 P HA -0.105 nan 4.420 nan 0.000 0.218 169 P C 1.643 178.988 177.300 0.074 0.000 1.149 169 P CA 2.121 65.318 63.100 0.162 0.000 0.817 169 P CB -0.412 31.378 31.700 0.151 0.000 0.785 170 G N 1.084 109.955 108.800 0.119 0.000 2.459 170 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 170 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 170 G C 1.687 176.590 174.900 0.005 0.000 1.183 170 G CA 0.848 45.997 45.100 0.081 0.000 0.776 170 G HN 0.267 nan 8.290 nan 0.000 0.552 171 K N -0.486 119.890 120.400 -0.039 0.000 2.097 171 K HA 0.033 4.352 4.320 -0.001 0.000 0.205 171 K C 2.377 178.887 176.600 -0.150 0.000 1.050 171 K CA 0.772 56.998 56.287 -0.100 0.000 0.938 171 K CB -0.281 32.138 32.500 -0.135 0.000 0.718 171 K HN 0.241 nan 8.250 nan 0.000 0.442 172 L N 1.396 122.499 121.223 -0.201 0.000 2.012 172 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 172 L C 2.085 178.889 176.870 -0.111 0.000 1.073 172 L CA 1.394 56.119 54.840 -0.192 0.000 0.748 172 L CB -0.586 41.361 42.059 -0.188 0.000 0.891 172 L HN 0.103 nan 8.230 nan 0.000 0.431 173 L N -0.836 120.343 121.223 -0.074 0.000 2.012 173 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 173 L C 2.342 179.144 176.870 -0.114 0.000 1.073 173 L CA 1.893 56.694 54.840 -0.065 0.000 0.748 173 L CB -0.684 41.362 42.059 -0.022 0.000 0.891 173 L HN 0.308 nan 8.230 nan 0.000 0.431 174 L N -0.753 120.401 121.223 -0.116 0.000 2.046 174 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 174 L C 2.689 179.472 176.870 -0.145 0.000 1.077 174 L CA 1.277 56.025 54.840 -0.152 0.000 0.747 174 L CB -0.716 41.280 42.059 -0.105 0.000 0.896 174 L HN 0.222 nan 8.230 nan 0.000 0.432 175 K N -0.061 120.267 120.400 -0.120 0.000 2.097 175 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 175 K C 1.899 178.439 176.600 -0.100 0.000 1.050 175 K CA 1.810 58.034 56.287 -0.105 0.000 0.938 175 K CB -0.002 32.436 32.500 -0.103 0.000 0.718 175 K HN 0.386 nan 8.250 nan 0.000 0.442 176 V N -0.952 118.902 119.914 -0.101 0.000 3.307 176 V HA -0.008 4.112 4.120 -0.001 0.000 0.253 176 V C 2.116 178.154 176.094 -0.093 0.000 1.149 176 V CA 0.667 62.916 62.300 -0.085 0.000 1.112 176 V CB -0.196 31.586 31.823 -0.067 0.000 0.777 176 V HN 0.185 nan 8.190 nan 0.000 0.464 177 K N 1.007 121.332 120.400 -0.125 0.000 2.032 177 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 177 K C 1.577 178.107 176.600 -0.115 0.000 1.048 177 K CA 2.269 58.475 56.287 -0.134 0.000 0.927 177 K CB -0.721 31.645 32.500 -0.225 0.000 0.712 177 K HN 0.405 nan 8.250 nan 0.000 0.441 178 D N 1.220 121.543 120.400 -0.129 0.000 2.097 178 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 178 D C 1.910 178.171 176.300 -0.065 0.000 0.989 178 D CA 1.447 55.391 54.000 -0.093 0.000 0.827 178 D CB -0.155 40.589 40.800 -0.093 0.000 0.966 178 D HN 0.187 nan 8.370 nan 0.000 0.456 179 K N 0.714 121.076 120.400 -0.065 0.000 2.057 179 K HA -0.032 4.288 4.320 -0.001 0.000 0.207 179 K C 1.981 178.551 176.600 -0.050 0.000 1.049 179 K CA 0.857 57.112 56.287 -0.053 0.000 0.931 179 K CB -0.543 31.926 32.500 -0.053 0.000 0.714 179 K HN 0.150 nan 8.250 nan 0.000 0.440 180 I N 0.205 120.743 120.570 -0.054 0.000 2.208 180 I HA -0.310 3.860 4.170 -0.001 0.000 0.245 180 I C 2.052 178.145 176.117 -0.040 0.000 1.097 180 I CA 1.473 62.744 61.300 -0.049 0.000 1.363 180 I CB -0.299 37.672 38.000 -0.048 0.000 1.051 180 I HN 0.112 nan 8.210 nan 0.000 0.413 181 S N -0.247 115.432 115.700 -0.036 0.000 2.402 181 S HA -0.198 4.271 4.470 -0.001 0.000 0.229 181 S C 1.920 176.507 174.600 -0.023 0.000 1.021 181 S CA 1.111 59.296 58.200 -0.024 0.000 0.974 181 S CB -0.210 62.980 63.200 -0.016 0.000 0.800 181 S HN 0.460 nan 8.310 nan 0.000 0.484 182 E N 1.035 121.218 120.200 -0.028 0.000 2.051 182 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 182 E C 1.899 178.484 176.600 -0.025 0.000 0.991 182 E CA 0.978 57.363 56.400 -0.025 0.000 0.799 182 E CB -0.110 29.573 29.700 -0.028 0.000 0.748 182 E HN 0.422 nan 8.360 nan 0.000 0.449 183 L N -0.255 120.950 121.223 -0.031 0.000 2.072 183 L HA -0.008 4.331 4.340 -0.001 0.000 0.205 183 L C 1.356 178.207 176.870 -0.030 0.000 1.079 183 L CA 0.650 55.471 54.840 -0.033 0.000 0.752 183 L CB 0.063 42.096 42.059 -0.043 0.000 0.906 183 L HN 0.158 nan 8.230 nan 0.000 0.436 184 M N -0.295 119.287 119.600 -0.030 0.000 2.065 184 M HA 0.217 4.696 4.480 -0.001 0.000 0.308 184 M C -1.861 174.428 176.300 -0.018 0.000 0.939 184 M CA -1.560 53.725 55.300 -0.025 0.000 0.890 184 M CB 1.706 34.288 32.600 -0.030 0.000 1.383 184 M HN -0.234 nan 8.290 nan 0.000 0.381 185 P HA -0.138 nan 4.420 nan 0.000 0.221 185 P C 1.183 178.479 177.300 -0.007 0.000 1.145 185 P CA 1.229 64.323 63.100 -0.010 0.000 0.795 185 P CB 0.050 31.745 31.700 -0.008 0.000 0.775 186 S N -1.320 114.376 115.700 -0.007 0.000 2.474 186 S HA -0.047 4.423 4.470 -0.001 0.000 0.235 186 S C 1.027 175.624 174.600 -0.005 0.000 0.997 186 S CA 0.537 58.734 58.200 -0.005 0.000 0.949 186 S CB -0.876 62.322 63.200 -0.004 0.000 0.766 186 S HN 0.013 nan 8.310 nan 0.000 0.517 187 I N 3.939 124.504 120.570 -0.008 0.000 2.291 187 I HA 0.235 4.405 4.170 -0.001 0.000 0.292 187 I C 0.648 176.764 176.117 -0.002 0.000 1.064 187 I CA -0.218 61.076 61.300 -0.009 0.000 1.269 187 I CB 0.322 38.313 38.000 -0.016 0.000 1.418 187 I HN 0.310 nan 8.210 nan 0.000 0.485 188 S N 5.129 120.832 115.700 0.005 0.000 2.617 188 S HA 0.191 4.661 4.470 -0.001 0.000 0.269 188 S C 0.811 175.433 174.600 0.036 0.000 1.292 188 S CA -0.550 57.662 58.200 0.019 0.000 1.010 188 S CB 1.775 64.986 63.200 0.018 0.000 0.944 188 S HN 0.610 nan 8.310 nan 0.000 0.536 189 Q N 0.579 120.421 119.800 0.070 0.000 2.364 189 Q HA -0.121 4.219 4.340 -0.001 0.000 0.209 189 Q C 0.841 176.950 176.000 0.182 0.000 0.977 189 Q CA 1.425 57.304 55.803 0.127 0.000 0.885 189 Q CB -0.225 28.632 28.738 0.198 0.000 0.941 189 Q HN 0.896 nan 8.270 nan 0.000 0.464 190 D N -1.392 119.074 120.400 0.111 0.000 2.328 190 D HA -0.002 4.637 4.640 -0.001 0.000 0.221 190 D C 0.406 176.716 176.300 0.017 0.000 1.072 190 D CA 0.165 54.201 54.000 0.060 0.000 0.850 190 D CB 0.393 41.196 40.800 0.004 0.000 0.922 190 D HN -0.118 nan 8.370 nan 0.000 0.516 191 S N 0.085 115.792 115.700 0.012 0.000 2.741 191 S HA 0.317 4.786 4.470 -0.001 0.000 0.247 191 S C 0.317 174.898 174.600 -0.032 0.000 1.050 191 S CA -0.498 57.689 58.200 -0.021 0.000 1.025 191 S CB 0.273 63.461 63.200 -0.019 0.000 0.897 191 S HN 0.208 nan 8.310 nan 0.000 0.508 192 I N 2.116 122.676 120.570 -0.016 0.000 2.382 192 I HA 0.488 4.658 4.170 -0.001 0.000 0.286 192 I C -0.760 175.336 176.117 -0.035 0.000 1.002 192 I CA -0.434 60.850 61.300 -0.027 0.000 1.135 192 I CB 1.461 39.454 38.000 -0.012 0.000 1.288 192 I HN 0.064 nan 8.210 nan 0.000 0.448 193 I N 6.454 126.980 120.570 -0.074 0.000 2.474 193 I HA 0.460 4.629 4.170 -0.001 0.000 0.294 193 I C -0.608 175.482 176.117 -0.044 0.000 1.005 193 I CA -1.043 60.204 61.300 -0.087 0.000 1.113 193 I CB 2.327 40.190 38.000 -0.228 0.000 1.289 193 I HN 0.140 nan 8.210 nan 0.000 0.436 194 V N 4.534 124.441 119.914 -0.011 0.000 2.384 194 V HA 0.377 4.496 4.120 -0.001 0.000 0.287 194 V C 0.150 176.259 176.094 0.025 0.000 1.020 194 V CA -0.457 61.851 62.300 0.013 0.000 0.850 194 V CB 1.557 33.389 31.823 0.015 0.000 0.987 194 V HN 0.879 nan 8.190 nan 0.000 0.436 195 S N 3.905 119.635 115.700 0.049 0.000 2.593 195 S HA 0.967 5.436 4.470 -0.001 0.000 0.297 195 S C -0.378 174.204 174.600 -0.030 0.000 1.112 195 S CA -0.199 58.035 58.200 0.056 0.000 1.043 195 S CB 2.183 65.488 63.200 0.174 0.000 1.054 195 S HN 1.479 nan 8.310 nan 0.000 0.516 196 A N 1.888 124.655 122.820 -0.089 0.000 2.604 196 A HA 0.673 4.993 4.320 -0.001 0.000 0.295 196 A C -1.297 176.255 177.584 -0.054 0.000 1.067 196 A CA -1.057 50.937 52.037 -0.072 0.000 0.683 196 A CB 1.063 20.049 19.000 -0.023 0.000 1.281 196 A HN 0.796 nan 8.150 nan 0.000 0.407 197 N N 0.968 119.674 118.700 0.010 0.000 2.456 197 N HA 0.240 4.980 4.740 -0.001 0.000 0.288 197 N C 0.519 176.056 175.510 0.045 0.000 1.059 197 N CA -0.304 52.767 53.050 0.036 0.000 0.946 197 N CB 1.888 40.420 38.487 0.075 0.000 1.150 197 N HN 0.745 nan 8.380 nan 0.000 0.479 198 Q N 1.069 120.844 119.800 -0.042 0.000 2.083 198 Q HA -0.047 4.293 4.340 -0.001 0.000 0.198 198 Q C -0.011 175.675 176.000 -0.524 0.000 0.969 198 Q CA 1.597 57.199 55.803 -0.334 0.000 0.838 198 Q CB 0.197 28.583 28.738 -0.586 0.000 0.900 198 Q HN 0.592 nan 8.270 nan 0.000 0.436 199 Y N -0.603 119.770 120.300 0.121 0.000 3.257 199 Y HA 0.272 4.821 4.550 -0.001 0.000 0.292 199 Y C -0.049 175.916 175.900 0.108 0.000 1.790 199 Y CA -1.185 56.973 58.100 0.097 0.000 1.007 199 Y CB 0.351 38.839 38.460 0.048 0.000 1.436 199 Y HN -0.221 nan 8.280 nan 0.000 0.592 200 E N 0.733 121.100 120.200 0.278 0.000 2.383 200 E HA 0.400 4.750 4.350 -0.001 0.000 0.264 200 E C -1.290 175.493 176.600 0.305 0.000 1.050 200 E CA -0.150 56.392 56.400 0.237 0.000 0.896 200 E CB 1.705 31.494 29.700 0.149 0.000 0.982 200 E HN 0.252 nan 8.360 nan 0.000 0.424 201 V N 2.707 122.845 119.914 0.374 0.000 3.087 201 V HA 0.637 4.756 4.120 -0.001 0.000 0.306 201 V C -1.440 174.805 176.094 0.252 0.000 1.187 201 V CA -0.576 61.937 62.300 0.354 0.000 0.999 201 V CB 2.154 34.102 31.823 0.208 0.000 1.049 201 V HN 0.860 nan 8.190 nan 0.000 0.431 202 R N 4.595 125.153 120.500 0.097 0.000 2.734 202 R HA 0.637 4.977 4.340 -0.001 0.000 0.271 202 R C -2.163 174.080 176.300 -0.095 0.000 1.021 202 R CA -0.923 55.102 56.100 -0.125 0.000 0.893 202 R CB 1.700 31.697 30.300 -0.505 0.000 1.244 202 R HN 0.464 nan 8.270 nan 0.000 0.464 203 I N 3.353 123.860 120.570 -0.105 0.000 2.339 203 I HA 0.206 4.375 4.170 -0.001 0.000 0.290 203 I C -0.197 175.849 176.117 -0.118 0.000 0.994 203 I CA -0.822 60.435 61.300 -0.071 0.000 1.191 203 I CB 0.933 38.913 38.000 -0.034 0.000 1.343 203 I HN 0.787 nan 8.210 nan 0.000 0.458 204 N N 3.933 122.566 118.700 -0.111 0.000 2.322 204 N HA 0.033 4.772 4.740 -0.001 0.000 0.270 204 N C 0.938 176.393 175.510 -0.091 0.000 1.286 204 N CA -0.200 52.774 53.050 -0.127 0.000 0.948 204 N CB 0.149 38.570 38.487 -0.111 0.000 1.164 204 N HN 0.480 nan 8.380 nan 0.000 0.551 205 S N -2.133 113.517 115.700 -0.084 0.000 2.547 205 S HA -0.051 4.419 4.470 -0.001 0.000 0.235 205 S C 0.587 175.146 174.600 -0.068 0.000 0.980 205 S CA 0.623 58.781 58.200 -0.069 0.000 0.941 205 S CB -0.542 62.624 63.200 -0.056 0.000 0.763 205 S HN 0.686 nan 8.310 nan 0.000 0.532 206 E N 0.447 120.611 120.200 -0.061 0.000 2.465 206 E HA 0.381 4.730 4.350 -0.001 0.000 0.195 206 E C 1.021 177.589 176.600 -0.053 0.000 1.028 206 E CA 0.195 56.562 56.400 -0.056 0.000 0.899 206 E CB 0.319 29.993 29.700 -0.043 0.000 1.032 206 E HN 0.596 nan 8.360 nan 0.000 0.468 207 G N 1.891 110.659 108.800 -0.052 0.000 2.143 207 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.249 207 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.249 207 G C 0.044 174.938 174.900 -0.011 0.000 0.981 207 G CA -0.140 44.939 45.100 -0.036 0.000 0.665 207 G HN 0.149 nan 8.290 nan 0.000 0.528 208 R N -0.196 120.295 120.500 -0.015 0.000 2.407 208 R HA 0.530 4.869 4.340 -0.001 0.000 0.303 208 R C 0.510 176.814 176.300 0.007 0.000 0.981 208 R CA -0.928 55.174 56.100 0.004 0.000 0.905 208 R CB 1.372 31.674 30.300 0.003 0.000 1.099 208 R HN 0.264 nan 8.270 nan 0.000 0.459 209 R N 2.135 122.654 120.500 0.031 0.000 2.442 209 R HA 0.041 4.381 4.340 -0.001 0.000 0.291 209 R C -0.606 175.735 176.300 0.069 0.000 1.069 209 R CA 0.379 56.507 56.100 0.047 0.000 1.022 209 R CB 0.644 30.983 30.300 0.065 0.000 0.976 209 R HN 0.602 nan 8.270 nan 0.000 0.443 210 E N 4.092 124.351 120.200 0.097 0.000 2.277 210 E HA 0.384 4.734 4.350 -0.001 0.000 0.266 210 E C -0.890 175.933 176.600 0.372 0.000 0.901 210 E CA -0.902 55.620 56.400 0.204 0.000 0.782 210 E CB 2.145 31.966 29.700 0.202 0.000 1.228 210 E HN 0.397 nan 8.360 nan 0.000 0.424 211 L N 1.766 123.205 121.223 0.360 0.000 2.333 211 L HA 0.436 4.775 4.340 -0.001 0.000 0.269 211 L C -0.884 176.023 176.870 0.063 0.000 1.010 211 L CA -1.224 53.769 54.840 0.254 0.000 0.818 211 L CB 1.448 43.571 42.059 0.107 0.000 1.306 211 L HN 0.298 nan 8.230 nan 0.000 0.430 212 L N 2.764 123.808 121.223 -0.298 0.000 2.261 212 L HA 0.245 4.584 4.340 -0.001 0.000 0.289 212 L C 0.111 176.742 176.870 -0.397 0.000 1.059 212 L CA -0.150 54.252 54.840 -0.730 0.000 0.816 212 L CB 0.369 41.809 42.059 -1.032 0.000 1.191 212 L HN 0.603 nan 8.230 nan 0.000 0.431 213 D N 2.066 122.262 120.400 -0.341 0.000 2.348 213 D HA -0.026 4.614 4.640 -0.001 0.000 0.272 213 D C 0.979 177.097 176.300 -0.303 0.000 1.237 213 D CA 0.477 54.276 54.000 -0.335 0.000 1.042 213 D CB 0.184 40.830 40.800 -0.258 0.000 1.117 213 D HN 0.642 nan 8.370 nan 0.000 0.548 214 H N -1.599 117.393 119.070 -0.130 0.000 2.299 214 H HA -0.022 4.534 4.556 -0.001 0.000 0.302 214 H C 1.838 177.093 175.328 -0.121 0.000 1.078 214 H CA 1.693 57.663 56.048 -0.130 0.000 1.323 214 H CB -0.014 29.692 29.762 -0.094 0.000 1.381 214 H HN 0.409 nan 8.280 nan 0.000 0.498 215 S N 0.369 116.083 115.700 0.023 0.000 2.720 215 S HA 0.100 4.570 4.470 -0.001 0.000 0.222 215 S C 1.557 176.114 174.600 -0.072 0.000 0.958 215 S CA 0.310 58.497 58.200 -0.022 0.000 0.943 215 S CB -0.492 62.702 63.200 -0.010 0.000 0.779 215 S HN 0.715 nan 8.310 nan 0.000 0.526 216 G N 0.624 109.345 108.800 -0.131 0.000 2.198 216 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.257 216 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.257 216 G C -0.331 174.418 174.900 -0.251 0.000 1.042 216 G CA 0.105 45.081 45.100 -0.207 0.000 0.791 216 G HN 0.575 nan 8.290 nan 0.000 0.502 217 E N -1.147 118.916 120.200 -0.228 0.000 2.202 217 E HA 0.455 4.804 4.350 -0.001 0.000 0.272 217 E C -0.176 176.280 176.600 -0.240 0.000 0.951 217 E CA -0.868 55.430 56.400 -0.171 0.000 0.813 217 E CB 0.984 30.654 29.700 -0.050 0.000 1.151 217 E HN 0.327 nan 8.360 nan 0.000 0.398 218 W N 3.116 124.416 121.300 -0.000 0.000 2.287 218 W HA 0.316 4.976 4.660 -0.001 0.000 0.313 218 W C 0.536 177.053 176.519 -0.003 0.000 1.267 218 W CA -0.388 56.957 57.345 0.001 0.000 1.201 218 W CB 0.274 29.739 29.460 0.009 0.000 1.196 218 W HN 0.321 nan 8.180 nan 0.000 0.536 219 I N 1.599 122.309 120.570 0.233 0.000 2.730 219 I HA 0.578 4.748 4.170 -0.001 0.000 0.298 219 I C -0.273 175.921 176.117 0.129 0.000 1.089 219 I CA -1.343 60.032 61.300 0.126 0.000 1.041 219 I CB 1.713 39.738 38.000 0.042 0.000 1.235 219 I HN 0.449 nan 8.210 nan 0.000 0.423 220 N N 3.794 122.547 118.700 0.087 0.000 2.418 220 N HA 0.262 5.002 4.740 -0.001 0.000 0.283 220 N C 0.583 176.124 175.510 0.052 0.000 1.267 220 N CA -0.640 52.452 53.050 0.070 0.000 0.975 220 N CB 0.513 39.030 38.487 0.050 0.000 1.167 220 N HN 0.818 nan 8.380 nan 0.000 0.581 221 K N -0.395 120.030 120.400 0.042 0.000 2.020 221 K HA -0.239 4.080 4.320 -0.001 0.000 0.212 221 K C 1.227 177.841 176.600 0.024 0.000 1.050 221 K CA 1.856 58.162 56.287 0.032 0.000 0.929 221 K CB -0.146 32.371 32.500 0.028 0.000 0.714 221 K HN 0.539 nan 8.250 nan 0.000 0.443 222 E N 0.623 120.836 120.200 0.022 0.000 2.051 222 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 222 E C 1.873 178.484 176.600 0.017 0.000 0.991 222 E CA 1.613 58.024 56.400 0.018 0.000 0.799 222 E CB -0.005 29.704 29.700 0.016 0.000 0.748 222 E HN 0.400 nan 8.360 nan 0.000 0.449 223 E N 0.229 120.442 120.200 0.021 0.000 2.077 223 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 223 E C 2.124 178.730 176.600 0.011 0.000 0.989 223 E CA 1.205 57.616 56.400 0.018 0.000 0.800 223 E CB -0.078 29.636 29.700 0.024 0.000 0.746 223 E HN 0.069 nan 8.360 nan 0.000 0.452 224 S N 0.968 116.675 115.700 0.012 0.000 2.359 224 S HA -0.178 4.292 4.470 -0.001 0.000 0.224 224 S C 2.062 176.664 174.600 0.004 0.000 1.035 224 S CA 1.001 59.202 58.200 0.002 0.000 1.018 224 S CB -0.251 62.956 63.200 0.012 0.000 0.876 224 S HN 0.192 nan 8.310 nan 0.000 0.448 225 I N 1.242 121.816 120.570 0.008 0.000 2.127 225 I HA -0.220 3.950 4.170 -0.001 0.000 0.241 225 I C 2.085 178.207 176.117 0.010 0.000 1.075 225 I CA 1.333 62.638 61.300 0.008 0.000 1.334 225 I CB -0.432 37.573 38.000 0.008 0.000 1.040 225 I HN 0.237 nan 8.210 nan 0.000 0.405 226 I N 0.486 121.062 120.570 0.011 0.000 2.208 226 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 226 I C 1.943 178.070 176.117 0.016 0.000 1.097 226 I CA 1.587 62.895 61.300 0.013 0.000 1.363 226 I CB -0.293 37.715 38.000 0.012 0.000 1.051 226 I HN 0.136 nan 8.210 nan 0.000 0.413 227 K N 0.371 120.781 120.400 0.017 0.000 2.458 227 K HA -0.011 4.308 4.320 -0.001 0.000 0.194 227 K C -0.351 176.276 176.600 0.044 0.000 1.024 227 K CA 0.167 56.471 56.287 0.029 0.000 1.108 227 K CB 0.078 32.586 32.500 0.015 0.000 0.846 227 K HN 0.155 nan 8.250 nan 0.000 0.518 228 D N 1.003 121.420 120.400 0.029 0.000 2.708 228 D HA -0.206 4.434 4.640 -0.001 0.000 0.236 228 D C -0.640 175.686 176.300 0.043 0.000 1.146 228 D CA 1.037 55.056 54.000 0.031 0.000 0.662 228 D CB -1.207 39.612 40.800 0.033 0.000 1.059 228 D HN 0.322 nan 8.370 nan 0.000 0.428 229 I N 0.413 120.997 120.570 0.022 0.000 2.354 229 I HA 0.088 4.258 4.170 -0.001 0.000 0.292 229 I C 0.927 177.059 176.117 0.024 0.000 0.989 229 I CA -0.529 60.782 61.300 0.018 0.000 1.188 229 I CB 1.822 39.787 38.000 -0.059 0.000 1.342 229 I HN -0.120 nan 8.210 nan 0.000 0.457 230 S N 3.705 119.433 115.700 0.046 0.000 2.515 230 S HA -0.018 4.452 4.470 -0.001 0.000 0.285 230 S C 1.359 175.971 174.600 0.020 0.000 1.265 230 S CA -0.017 58.199 58.200 0.028 0.000 1.079 230 S CB 0.637 63.868 63.200 0.052 0.000 0.877 230 S HN 0.732 nan 8.310 nan 0.000 0.493 231 S N 3.998 119.688 115.700 -0.017 0.000 2.383 231 S HA -0.040 4.429 4.470 -0.001 0.000 0.229 231 S C 0.479 175.060 174.600 -0.031 0.000 1.030 231 S CA 1.631 59.820 58.200 -0.018 0.000 1.002 231 S CB -0.426 62.749 63.200 -0.041 0.000 0.829 231 S HN 0.920 nan 8.310 nan 0.000 0.467 232 K N -1.210 119.134 120.400 -0.093 0.000 2.999 232 K HA 0.308 4.627 4.320 -0.001 0.000 0.295 232 K C -2.161 174.293 176.600 -0.243 0.000 1.082 232 K CA -1.043 55.168 56.287 -0.127 0.000 0.816 232 K CB 0.389 32.820 32.500 -0.116 0.000 1.492 232 K HN -0.141 nan 8.250 nan 0.000 0.362 233 E N 0.781 120.816 120.200 -0.276 0.000 2.212 233 E HA 0.361 4.711 4.350 -0.001 0.000 0.268 233 E C -1.310 175.109 176.600 -0.302 0.000 0.902 233 E CA -0.733 55.453 56.400 -0.357 0.000 0.779 233 E CB 1.042 30.374 29.700 -0.614 0.000 1.172 233 E HN 0.438 nan 8.360 nan 0.000 0.409 234 Y N 1.073 121.255 120.300 -0.197 0.000 2.331 234 Y HA 0.371 4.921 4.550 -0.001 0.000 0.338 234 Y C 0.052 175.848 175.900 -0.174 0.000 0.976 234 Y CA -1.102 56.907 58.100 -0.153 0.000 1.137 234 Y CB 0.699 39.110 38.460 -0.080 0.000 1.172 234 Y HN 0.310 nan 8.280 nan 0.000 0.478 235 I N 3.464 124.034 120.570 -0.000 0.000 2.354 235 I HA 0.496 4.666 4.170 -0.001 0.000 0.292 235 I C 0.087 176.219 176.117 0.024 0.000 0.989 235 I CA -0.001 61.286 61.300 -0.021 0.000 1.188 235 I CB 1.265 39.236 38.000 -0.047 0.000 1.342 235 I HN 0.589 nan 8.210 nan 0.000 0.457 236 S N 5.054 120.785 115.700 0.052 0.000 2.720 236 S HA 0.733 5.203 4.470 -0.001 0.000 0.287 236 S C -1.111 173.581 174.600 0.154 0.000 1.168 236 S CA -0.772 57.470 58.200 0.070 0.000 0.832 236 S CB 1.855 65.067 63.200 0.021 0.000 1.166 236 S HN 0.300 nan 8.310 nan 0.000 0.493 237 F N 2.151 122.091 119.950 -0.017 0.000 2.507 237 F HA 0.629 5.155 4.527 -0.001 0.000 0.325 237 F C -0.587 175.208 175.800 -0.009 0.000 1.116 237 F CA -0.929 57.066 58.000 -0.009 0.000 0.930 237 F CB 1.669 40.661 39.000 -0.013 0.000 1.146 237 F HN 0.744 nan 8.300 nan 0.000 0.447 238 N N 7.904 126.183 118.700 -0.701 0.000 2.485 238 N HA 0.384 5.124 4.740 -0.001 0.000 0.243 238 N C -2.313 172.574 175.510 -1.039 0.000 0.987 238 N CA -2.617 50.059 53.050 -0.623 0.000 0.940 238 N CB 1.655 39.946 38.487 -0.326 0.000 1.122 238 N HN 0.257 nan 8.380 nan 0.000 0.509 239 P HA -0.095 nan 4.420 nan 0.000 0.217 239 P C 1.220 178.384 177.300 -0.226 0.000 1.150 239 P CA 1.842 64.694 63.100 -0.413 0.000 0.832 239 P CB 0.262 31.919 31.700 -0.071 0.000 0.787 240 K N 0.756 121.045 120.400 -0.185 0.000 2.026 240 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 240 K C 1.931 178.470 176.600 -0.102 0.000 1.048 240 K CA 1.672 57.896 56.287 -0.105 0.000 0.929 240 K CB -1.610 30.840 32.500 -0.083 0.000 0.713 240 K HN 0.309 nan 8.250 nan 0.000 0.439 241 E N -0.523 119.587 120.200 -0.149 0.000 2.442 241 E HA -0.024 4.325 4.350 -0.001 0.000 0.195 241 E C -0.057 176.485 176.600 -0.097 0.000 1.030 241 E CA 0.171 56.507 56.400 -0.105 0.000 0.869 241 E CB 0.131 29.773 29.700 -0.097 0.000 0.857 241 E HN 0.585 nan 8.360 nan 0.000 0.505 242 N N 1.598 120.189 118.700 -0.181 0.000 2.738 242 N HA -0.149 4.590 4.740 -0.001 0.000 0.249 242 N C -1.431 174.128 175.510 0.081 0.000 1.047 242 N CA 0.721 53.758 53.050 -0.023 0.000 0.707 242 N CB -0.550 38.009 38.487 0.121 0.000 0.937 242 N HN -0.048 nan 8.380 nan 0.000 0.545 243 K N 0.650 120.987 120.400 -0.105 0.000 2.464 243 K HA 0.391 4.711 4.320 -0.001 0.000 0.253 243 K C -0.178 176.477 176.600 0.092 0.000 0.933 243 K CA -0.827 55.488 56.287 0.047 0.000 0.801 243 K CB 1.491 33.989 32.500 -0.003 0.000 1.271 243 K HN 0.070 nan 8.250 nan 0.000 0.430 244 I N 2.904 123.594 120.570 0.200 0.000 2.441 244 I HA 0.117 4.286 4.170 -0.001 0.000 0.287 244 I C 1.007 177.191 176.117 0.111 0.000 1.049 244 I CA 0.145 61.561 61.300 0.194 0.000 1.381 244 I CB 0.539 38.643 38.000 0.173 0.000 1.409 244 I HN 0.616 nan 8.210 nan 0.000 0.523 245 T N 3.424 118.033 114.554 0.092 0.000 2.924 245 T HA 0.766 5.116 4.350 -0.001 0.000 0.291 245 T C -0.562 174.188 174.700 0.083 0.000 1.045 245 T CA -0.836 61.311 62.100 0.079 0.000 1.015 245 T CB 2.390 71.286 68.868 0.047 0.000 1.103 245 T HN 0.378 nan 8.240 nan 0.000 0.496 246 V N 1.352 121.329 119.914 0.104 0.000 2.925 246 V HA 0.897 5.017 4.120 -0.001 0.000 0.311 246 V C -1.869 174.315 176.094 0.150 0.000 1.104 246 V CA -0.866 61.478 62.300 0.074 0.000 0.954 246 V CB 1.996 33.821 31.823 0.003 0.000 1.022 246 V HN 1.364 nan 8.190 nan 0.000 0.427 247 K N 2.605 123.076 120.400 0.119 0.000 2.575 247 K HA 0.642 4.961 4.320 -0.001 0.000 0.279 247 K C -0.953 175.687 176.600 0.067 0.000 0.969 247 K CA -0.496 55.874 56.287 0.139 0.000 0.868 247 K CB 1.690 34.254 32.500 0.107 0.000 1.457 247 K HN 0.591 nan 8.250 nan 0.000 0.426 248 S N 0.360 116.086 115.700 0.043 0.000 2.572 248 S HA 0.029 4.498 4.470 -0.001 0.000 0.279 248 S C 0.946 175.442 174.600 -0.175 0.000 1.341 248 S CA -0.247 57.918 58.200 -0.058 0.000 1.043 248 S CB 0.871 64.053 63.200 -0.029 0.000 0.887 248 S HN 0.799 nan 8.310 nan 0.000 0.516 249 K N 2.840 123.011 120.400 -0.381 0.000 2.057 249 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 249 K C 1.434 177.951 176.600 -0.140 0.000 1.049 249 K CA 1.962 57.975 56.287 -0.455 0.000 0.931 249 K CB -0.188 31.966 32.500 -0.576 0.000 0.714 249 K HN 0.843 nan 8.250 nan 0.000 0.440 250 N N -0.254 118.388 118.700 -0.097 0.000 2.503 250 N HA 0.005 4.744 4.740 -0.001 0.000 0.210 250 N C 0.984 176.482 175.510 -0.021 0.000 1.077 250 N CA -0.130 52.897 53.050 -0.038 0.000 0.855 250 N CB -0.076 38.393 38.487 -0.030 0.000 1.323 250 N HN 0.059 nan 8.380 nan 0.000 0.452 251 L N 0.000 121.208 121.223 -0.025 0.000 2.949 251 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 251 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 251 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502