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 3ov3_1_C DATA FIRST_RESID 3 DATA SEQUENCE NLHALRREQR AQGPATIMAI GTATPPNLYE QSTFPDFYFR VTNSDDKQEL DATA SEQUENCE KKKFRRMCEK TMVKKRYLHL TEEILKERPK LCSYKEASFD DRQDIVVEEI DATA SEQUENCE PRLAKEAAEK AIKEWGRPKS EITHLVFCSI SGIDMPGADY RLATLLGLPL DATA SEQUENCE TVNRLMIYSQ ACHMGAAMLR IAKDLAENNR GARVLVVACE ITVLSFRGPN DATA SEQUENCE EGDFEALAFQ AGFGDGAGAV VVGADPLEGI EKPIYEIAAA MQETVAESQG DATA SEQUENCE AVGGHLRAFG WTFYFLNQLP AIIADNLGRS LERALAPLGV REWNDVFWVA DATA SEQUENCE HPGNWAIIDA IEAKLQLSPD KLSTARHVFT EYGNMQSATV YFVMDELRKR DATA SEQUENCE SAVEGRSTTG DGLQWGVLLG FGPGLSIETV VLRSMPLHHH H 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.548 175.510 0.063 0.000 1.280 3 N CA 0.000 53.081 53.050 0.051 0.000 0.885 3 N CB 0.000 38.508 38.487 0.035 0.000 1.341 4 L N -0.241 121.031 121.223 0.081 0.000 2.341 4 L HA 0.096 4.439 4.340 0.006 0.000 0.214 4 L C 1.541 178.430 176.870 0.030 0.000 1.115 4 L CA 0.761 55.631 54.840 0.050 0.000 0.820 4 L CB 0.029 42.105 42.059 0.029 0.000 0.944 4 L HN 0.319 nan 8.230 nan 0.000 0.452 5 H N -0.876 118.198 119.070 0.008 0.000 2.389 5 H HA -0.068 4.495 4.556 0.012 0.000 0.299 5 H C 2.224 177.557 175.328 0.008 0.000 1.081 5 H CA 1.361 57.414 56.048 0.008 0.000 1.345 5 H CB 0.015 29.781 29.762 0.007 0.000 1.393 5 H HN 0.356 nan 8.280 nan 0.000 0.520 6 A N 0.488 123.384 122.820 0.127 0.000 1.877 6 A HA -0.141 4.182 4.320 0.006 0.000 0.216 6 A C 2.303 179.911 177.584 0.041 0.000 1.186 6 A CA 1.522 53.600 52.037 0.069 0.000 0.620 6 A CB -0.876 18.156 19.000 0.053 0.000 0.822 6 A HN 0.371 nan 8.150 nan 0.000 0.443 7 L N -0.481 120.761 121.223 0.032 0.000 1.989 7 L HA -0.178 4.166 4.340 0.006 0.000 0.211 7 L C 2.481 179.354 176.870 0.006 0.000 1.071 7 L CA 2.537 57.387 54.840 0.016 0.000 0.749 7 L CB -0.490 41.576 42.059 0.012 0.000 0.890 7 L HN 0.380 nan 8.230 nan 0.000 0.431 8 R N -0.316 120.177 120.500 -0.012 0.000 2.096 8 R HA -0.231 4.112 4.340 0.006 0.000 0.240 8 R C 2.534 178.829 176.300 -0.009 0.000 1.139 8 R CA 2.048 58.130 56.100 -0.029 0.000 0.952 8 R CB -0.460 29.788 30.300 -0.087 0.000 0.854 8 R HN 0.355 nan 8.270 nan 0.000 0.436 9 R N 0.104 120.608 120.500 0.006 0.000 2.091 9 R HA -0.152 4.191 4.340 0.006 0.000 0.238 9 R C 1.832 178.141 176.300 0.016 0.000 1.136 9 R CA 2.144 58.255 56.100 0.017 0.000 0.959 9 R CB -0.070 30.249 30.300 0.032 0.000 0.856 9 R HN 0.386 nan 8.270 nan 0.000 0.437 10 E N -0.724 119.486 120.200 0.017 0.000 2.158 10 E HA -0.119 4.235 4.350 0.006 0.000 0.191 10 E C 1.899 178.509 176.600 0.016 0.000 0.982 10 E CA 0.578 56.988 56.400 0.017 0.000 0.823 10 E CB 0.236 29.946 29.700 0.017 0.000 0.766 10 E HN 0.291 nan 8.360 nan 0.000 0.468 11 Q N 0.628 120.437 119.800 0.014 0.000 2.432 11 Q HA 0.002 4.345 4.340 0.006 0.000 0.205 11 Q C 0.680 176.692 176.000 0.019 0.000 0.945 11 Q CA 0.542 56.355 55.803 0.017 0.000 0.924 11 Q CB 0.055 28.801 28.738 0.013 0.000 1.016 11 Q HN 0.299 nan 8.270 nan 0.000 0.503 12 R N -0.832 119.677 120.500 0.015 0.000 2.674 12 R HA 0.726 5.069 4.340 0.006 0.000 0.266 12 R C -0.426 175.884 176.300 0.017 0.000 1.016 12 R CA -0.445 55.663 56.100 0.014 0.000 1.062 12 R CB 0.937 31.240 30.300 0.005 0.000 1.142 12 R HN -0.148 nan 8.270 nan 0.000 0.517 13 A N 1.213 124.043 122.820 0.016 0.000 2.332 13 A HA 0.135 4.458 4.320 0.006 0.000 0.258 13 A C 0.453 178.048 177.584 0.018 0.000 1.087 13 A CA -0.592 51.456 52.037 0.019 0.000 0.802 13 A CB 0.701 19.712 19.000 0.018 0.000 1.042 13 A HN 0.870 nan 8.150 nan 0.000 0.489 14 Q N 0.673 120.486 119.800 0.021 0.000 2.134 14 Q HA 0.105 4.448 4.340 0.006 0.000 0.195 14 Q C 1.265 177.279 176.000 0.023 0.000 0.958 14 Q CA 1.327 57.142 55.803 0.021 0.000 0.840 14 Q CB -0.538 28.213 28.738 0.022 0.000 0.918 14 Q HN 0.860 nan 8.270 nan 0.000 0.467 15 G N 1.828 110.644 108.800 0.025 0.000 2.532 15 G HA2 0.436 4.400 3.960 0.006 0.000 0.291 15 G HA3 0.436 4.400 3.960 0.006 0.000 0.291 15 G C -2.403 172.515 174.900 0.030 0.000 1.349 15 G CA -0.971 44.147 45.100 0.029 0.000 1.038 15 G HN 0.012 nan 8.290 nan 0.000 0.518 16 P HA 0.377 nan 4.420 nan 0.000 0.278 16 P C -0.220 177.100 177.300 0.034 0.000 1.238 16 P CA -0.128 62.996 63.100 0.040 0.000 0.794 16 P CB 1.197 32.932 31.700 0.059 0.000 0.955 17 A N 2.659 125.495 122.820 0.026 0.000 2.531 17 A HA 0.452 4.776 4.320 0.006 0.000 0.236 17 A C 0.723 178.328 177.584 0.036 0.000 1.062 17 A CA 0.525 52.572 52.037 0.017 0.000 0.760 17 A CB -0.689 18.313 19.000 0.003 0.000 0.995 17 A HN 0.702 nan 8.150 nan 0.000 0.501 18 T N -0.329 114.243 114.554 0.030 0.000 2.903 18 T HA 0.665 5.018 4.350 0.006 0.000 0.299 18 T C -0.556 174.168 174.700 0.039 0.000 1.093 18 T CA -0.624 61.506 62.100 0.051 0.000 1.002 18 T CB 0.895 69.791 68.868 0.048 0.000 1.127 18 T HN 0.443 nan 8.240 nan 0.000 0.488 19 I N 2.928 123.546 120.570 0.080 0.000 2.321 19 I HA 0.310 4.483 4.170 0.006 0.000 0.291 19 I C 0.831 176.977 176.117 0.048 0.000 0.998 19 I CA -0.717 60.628 61.300 0.074 0.000 1.227 19 I CB 1.366 39.470 38.000 0.173 0.000 1.368 19 I HN 0.673 nan 8.210 nan 0.000 0.466 20 M N 5.348 124.946 119.600 -0.003 0.000 2.333 20 M HA 0.416 4.900 4.480 0.006 0.000 0.257 20 M C 0.070 176.402 176.300 0.053 0.000 1.078 20 M CA 0.168 55.486 55.300 0.030 0.000 1.005 20 M CB 0.765 33.388 32.600 0.038 0.000 1.444 20 M HN 0.700 nan 8.290 nan 0.000 0.496 21 A N 1.041 123.871 122.820 0.017 0.000 2.585 21 A HA 0.666 4.989 4.320 0.006 0.000 0.299 21 A C -1.594 175.993 177.584 0.004 0.000 1.047 21 A CA -0.698 51.354 52.037 0.025 0.000 0.723 21 A CB 0.968 20.002 19.000 0.056 0.000 1.275 21 A HN 0.226 nan 8.150 nan 0.000 0.408 22 I N 1.316 121.889 120.570 0.005 0.000 2.533 22 I HA 0.675 4.848 4.170 0.006 0.000 0.290 22 I C 0.436 176.515 176.117 -0.063 0.000 1.056 22 I CA -0.653 60.642 61.300 -0.008 0.000 1.057 22 I CB 2.564 40.590 38.000 0.044 0.000 1.240 22 I HN 0.876 nan 8.210 nan 0.000 0.423 23 G N 2.862 111.590 108.800 -0.120 0.000 2.617 23 G HA2 0.739 4.703 3.960 0.006 0.000 0.306 23 G HA3 0.739 4.703 3.960 0.006 0.000 0.306 23 G C -0.868 173.876 174.900 -0.259 0.000 1.360 23 G CA -0.503 44.502 45.100 -0.158 0.000 0.983 23 G HN 0.595 nan 8.290 nan 0.000 0.496 24 T N -1.651 112.703 114.554 -0.334 0.000 2.906 24 T HA 0.881 5.234 4.350 0.006 0.000 0.295 24 T C -0.438 174.050 174.700 -0.352 0.000 1.061 24 T CA -0.452 61.299 62.100 -0.581 0.000 1.000 24 T CB 2.180 70.284 68.868 -1.273 0.000 1.103 24 T HN 1.856 nan 8.240 nan 0.000 0.486 25 A N 1.547 124.247 122.820 -0.200 0.000 2.594 25 A HA 0.919 5.242 4.320 0.006 0.000 0.295 25 A C -0.202 177.480 177.584 0.162 0.000 1.071 25 A CA -0.740 51.293 52.037 -0.007 0.000 0.685 25 A CB 1.504 20.494 19.000 -0.018 0.000 1.285 25 A HN 1.597 nan 8.150 nan 0.000 0.405 26 T N -0.342 114.270 114.554 0.096 0.000 2.906 26 T HA 0.824 5.177 4.350 0.006 0.000 0.295 26 T C -3.034 171.722 174.700 0.094 0.000 1.061 26 T CA -1.918 60.245 62.100 0.105 0.000 1.000 26 T CB 1.346 70.194 68.868 -0.034 0.000 1.103 26 T HN 0.378 nan 8.240 nan 0.000 0.486 27 P HA 0.163 nan 4.420 nan 0.000 0.269 27 P C -1.781 175.640 177.300 0.201 0.000 1.211 27 P CA -1.187 62.037 63.100 0.206 0.000 0.781 27 P CB 0.020 31.884 31.700 0.274 0.000 0.877 28 P HA -0.011 nan 4.420 nan 0.000 0.245 28 P C -0.421 177.010 177.300 0.218 0.000 1.206 28 P CA 0.807 64.003 63.100 0.161 0.000 0.781 28 P CB 0.294 32.056 31.700 0.104 0.000 0.994 29 N N 1.546 120.398 118.700 0.253 0.000 2.437 29 N HA 0.158 4.901 4.740 0.006 0.000 0.243 29 N C -0.108 175.515 175.510 0.188 0.000 1.041 29 N CA -0.459 52.688 53.050 0.162 0.000 0.940 29 N CB 1.253 39.837 38.487 0.161 0.000 1.133 29 N HN 0.083 nan 8.380 nan 0.000 0.506 30 L N 3.169 124.397 121.223 0.008 0.000 2.367 30 L HA 0.229 4.572 4.340 0.006 0.000 0.275 30 L C -1.162 175.489 176.870 -0.366 0.000 1.129 30 L CA 0.027 54.720 54.840 -0.245 0.000 0.839 30 L CB -0.035 41.936 42.059 -0.147 0.000 1.133 30 L HN 0.356 nan 8.230 nan 0.000 0.453 31 Y N 3.793 123.867 120.300 -0.377 0.000 2.376 31 Y HA 0.366 4.919 4.550 0.006 0.000 0.326 31 Y C -0.024 175.730 175.900 -0.245 0.000 0.970 31 Y CA -0.671 57.275 58.100 -0.257 0.000 1.248 31 Y CB 1.058 39.382 38.460 -0.227 0.000 1.117 31 Y HN 0.604 nan 8.280 nan 0.000 0.476 32 E N 2.432 122.591 120.200 -0.069 0.000 2.290 32 E HA -0.024 4.329 4.350 0.006 0.000 0.277 32 E C 0.536 177.146 176.600 0.017 0.000 1.035 32 E CA -0.200 56.162 56.400 -0.064 0.000 0.873 32 E CB 1.241 30.905 29.700 -0.059 0.000 1.029 32 E HN 0.647 nan 8.360 nan 0.000 0.419 33 Q N 2.152 121.920 119.800 -0.054 0.000 2.119 33 Q HA -0.181 4.163 4.340 0.006 0.000 0.201 33 Q C 1.946 177.967 176.000 0.035 0.000 0.972 33 Q CA 1.996 57.781 55.803 -0.031 0.000 0.847 33 Q CB -0.048 28.601 28.738 -0.148 0.000 0.903 33 Q HN 0.663 nan 8.270 nan 0.000 0.433 34 S N -1.103 114.596 115.700 -0.001 0.000 2.380 34 S HA -0.218 4.256 4.470 0.006 0.000 0.229 34 S C 1.737 176.377 174.600 0.066 0.000 1.043 34 S CA 1.753 59.959 58.200 0.010 0.000 1.038 34 S CB -1.014 62.180 63.200 -0.009 0.000 0.872 34 S HN 0.551 nan 8.310 nan 0.000 0.456 35 T N -3.097 111.526 114.554 0.114 0.000 3.174 35 T HA 0.388 4.742 4.350 0.006 0.000 0.269 35 T C 0.746 175.620 174.700 0.291 0.000 1.017 35 T CA -0.432 61.764 62.100 0.160 0.000 0.899 35 T CB -0.396 68.542 68.868 0.117 0.000 1.077 35 T HN 0.266 nan 8.240 nan 0.000 0.552 36 F N 3.193 123.256 119.950 0.188 0.000 2.206 36 F HA 0.244 4.775 4.527 0.006 0.000 0.298 36 F C -1.197 174.918 175.800 0.526 0.000 1.090 36 F CA 0.022 58.231 58.000 0.347 0.000 1.323 36 F CB -0.696 38.455 39.000 0.250 0.000 1.028 36 F HN 0.132 nan 8.300 nan 0.000 0.492 37 P HA -0.167 nan 4.420 nan 0.000 0.216 37 P C 1.150 178.686 177.300 0.393 0.000 1.150 37 P CA 2.006 65.414 63.100 0.513 0.000 0.843 37 P CB -0.064 31.821 31.700 0.309 0.000 0.787 38 D N -1.388 119.168 120.400 0.261 0.000 2.084 38 D HA -0.158 4.485 4.640 0.006 0.000 0.196 38 D C 1.856 178.288 176.300 0.220 0.000 0.985 38 D CA 0.979 55.102 54.000 0.206 0.000 0.826 38 D CB -0.890 40.003 40.800 0.155 0.000 0.978 38 D HN 0.113 nan 8.370 nan 0.000 0.456 39 F N 1.441 121.451 119.950 0.100 0.000 2.043 39 F HA -0.340 4.190 4.527 0.006 0.000 0.297 39 F C 2.458 178.291 175.800 0.055 0.000 1.118 39 F CA 1.603 59.654 58.000 0.085 0.000 1.202 39 F CB -0.719 38.367 39.000 0.143 0.000 0.965 39 F HN -0.047 nan 8.300 nan 0.000 0.482 40 Y N -0.717 119.474 120.300 -0.181 0.000 2.293 40 Y HA -0.194 4.360 4.550 0.006 0.000 0.291 40 Y C 1.805 177.536 175.900 -0.281 0.000 1.137 40 Y CA 1.662 59.569 58.100 -0.322 0.000 1.202 40 Y CB -0.725 37.414 38.460 -0.536 0.000 0.990 40 Y HN 0.130 nan 8.280 nan 0.000 0.537 41 F N -0.334 119.472 119.950 -0.239 0.000 2.416 41 F HA 0.090 4.620 4.527 0.006 0.000 0.296 41 F C 2.582 178.234 175.800 -0.247 0.000 1.099 41 F CA 0.970 58.809 58.000 -0.267 0.000 1.427 41 F CB -0.230 38.727 39.000 -0.072 0.000 1.079 41 F HN -0.104 nan 8.300 nan 0.000 0.536 42 R N 0.320 120.773 120.500 -0.079 0.000 2.055 42 R HA -0.090 4.253 4.340 0.006 0.000 0.226 42 R C 2.307 178.480 176.300 -0.211 0.000 1.135 42 R CA 1.683 57.714 56.100 -0.115 0.000 0.959 42 R CB -0.470 29.780 30.300 -0.083 0.000 0.854 42 R HN 0.229 nan 8.270 nan 0.000 0.431 43 V N -0.726 118.975 119.914 -0.354 0.000 2.759 43 V HA -0.070 4.054 4.120 0.006 0.000 0.256 43 V C 1.679 177.627 176.094 -0.243 0.000 1.080 43 V CA 1.952 64.062 62.300 -0.317 0.000 1.101 43 V CB -0.678 30.865 31.823 -0.466 0.000 0.698 43 V HN 0.510 nan 8.190 nan 0.000 0.477 44 T N -2.534 111.809 114.554 -0.352 0.000 3.235 44 T HA 0.208 4.562 4.350 0.006 0.000 0.251 44 T C 0.620 175.155 174.700 -0.275 0.000 1.060 44 T CA 0.299 62.189 62.100 -0.351 0.000 0.949 44 T CB -1.509 66.968 68.868 -0.651 0.000 1.020 44 T HN 0.632 nan 8.240 nan 0.000 0.564 45 N N 0.734 119.313 118.700 -0.202 0.000 2.699 45 N HA -0.153 4.590 4.740 0.006 0.000 0.256 45 N C -0.072 175.366 175.510 -0.119 0.000 0.993 45 N CA 0.654 53.627 53.050 -0.127 0.000 0.759 45 N CB -1.006 37.430 38.487 -0.086 0.000 0.906 45 N HN 0.388 nan 8.380 nan 0.000 0.541 46 S N -0.954 114.669 115.700 -0.129 0.000 2.754 46 S HA 0.097 4.570 4.470 0.006 0.000 0.247 46 S C 0.381 175.081 174.600 0.166 0.000 1.031 46 S CA -0.570 57.595 58.200 -0.059 0.000 1.014 46 S CB 0.574 63.587 63.200 -0.312 0.000 0.918 46 S HN 0.299 nan 8.310 nan 0.000 0.519 47 D N 2.800 123.262 120.400 0.103 0.000 2.392 47 D HA -0.079 4.565 4.640 0.006 0.000 0.228 47 D C 1.455 177.792 176.300 0.061 0.000 1.003 47 D CA 0.691 54.753 54.000 0.104 0.000 0.917 47 D CB 0.010 40.838 40.800 0.048 0.000 0.890 47 D HN 0.630 nan 8.370 nan 0.000 0.532 48 D N -0.263 120.171 120.400 0.057 0.000 2.354 48 D HA -0.083 4.560 4.640 0.006 0.000 0.209 48 D C 0.297 176.622 176.300 0.040 0.000 1.015 48 D CA 0.076 54.094 54.000 0.031 0.000 0.867 48 D CB -0.011 40.798 40.800 0.014 0.000 0.933 48 D HN 0.028 nan 8.370 nan 0.000 0.520 49 K N 1.220 121.677 120.400 0.094 0.000 2.363 49 K HA 0.136 4.459 4.320 0.006 0.000 0.240 49 K C 1.053 177.671 176.600 0.029 0.000 1.169 49 K CA -0.299 56.050 56.287 0.103 0.000 1.131 49 K CB 0.898 33.533 32.500 0.226 0.000 1.771 49 K HN -0.105 nan 8.250 nan 0.000 0.380 50 Q N 0.916 120.701 119.800 -0.024 0.000 2.119 50 Q HA -0.196 4.148 4.340 0.006 0.000 0.201 50 Q C 1.645 177.583 176.000 -0.102 0.000 0.972 50 Q CA 1.386 57.139 55.803 -0.084 0.000 0.847 50 Q CB 0.198 28.902 28.738 -0.056 0.000 0.903 50 Q HN 0.577 nan 8.270 nan 0.000 0.433 51 E N 0.038 120.202 120.200 -0.059 0.000 2.051 51 E HA -0.191 4.163 4.350 0.006 0.000 0.192 51 E C 1.946 178.509 176.600 -0.063 0.000 0.991 51 E CA 0.747 57.109 56.400 -0.063 0.000 0.799 51 E CB 0.027 29.695 29.700 -0.052 0.000 0.748 51 E HN 0.130 nan 8.360 nan 0.000 0.449 52 L N 1.670 122.892 121.223 -0.002 0.000 2.083 52 L HA -0.173 4.170 4.340 0.006 0.000 0.209 52 L C 2.336 179.238 176.870 0.054 0.000 1.083 52 L CA 1.782 56.699 54.840 0.128 0.000 0.752 52 L CB -0.458 41.789 42.059 0.313 0.000 0.899 52 L HN 0.007 nan 8.230 nan 0.000 0.433 53 K N -0.508 119.590 120.400 -0.502 0.000 2.026 53 K HA -0.269 4.054 4.320 0.006 0.000 0.208 53 K C 2.316 178.755 176.600 -0.268 0.000 1.048 53 K CA 1.844 57.488 56.287 -1.071 0.000 0.929 53 K CB -0.129 31.648 32.500 -1.206 0.000 0.713 53 K HN 0.230 nan 8.250 nan 0.000 0.439 54 K N 0.867 121.166 120.400 -0.169 0.000 2.032 54 K HA -0.176 4.147 4.320 0.006 0.000 0.209 54 K C 1.967 178.574 176.600 0.012 0.000 1.048 54 K CA 1.712 57.959 56.287 -0.067 0.000 0.927 54 K CB 0.058 32.515 32.500 -0.072 0.000 0.712 54 K HN 0.065 nan 8.250 nan 0.000 0.441 55 K N -0.440 119.981 120.400 0.034 0.000 2.148 55 K HA -0.142 4.181 4.320 0.006 0.000 0.204 55 K C 1.967 178.807 176.600 0.400 0.000 1.050 55 K CA 1.161 57.499 56.287 0.085 0.000 0.942 55 K CB -0.197 32.156 32.500 -0.245 0.000 0.724 55 K HN 0.121 nan 8.250 nan 0.000 0.446 56 F N 2.197 122.337 119.950 0.318 0.000 2.171 56 F HA -0.143 4.388 4.527 0.006 0.000 0.300 56 F C 2.362 178.273 175.800 0.184 0.000 1.090 56 F CA 1.274 59.472 58.000 0.329 0.000 1.293 56 F CB -0.129 39.129 39.000 0.431 0.000 1.013 56 F HN -0.119 nan 8.300 nan 0.000 0.486 57 R N -0.125 120.408 120.500 0.054 0.000 2.070 57 R HA -0.204 4.140 4.340 0.006 0.000 0.233 57 R C 2.435 178.680 176.300 -0.092 0.000 1.137 57 R CA 1.461 57.519 56.100 -0.070 0.000 0.945 57 R CB -0.325 29.962 30.300 -0.021 0.000 0.845 57 R HN 0.049 nan 8.270 nan 0.000 0.430 58 R N 1.018 121.505 120.500 -0.021 0.000 2.094 58 R HA -0.171 4.172 4.340 0.006 0.000 0.239 58 R C 2.250 178.528 176.300 -0.037 0.000 1.137 58 R CA 2.325 58.415 56.100 -0.016 0.000 0.943 58 R CB -0.821 29.493 30.300 0.024 0.000 0.850 58 R HN 0.386 nan 8.270 nan 0.000 0.433 59 M N -0.712 118.890 119.600 0.005 0.000 2.082 59 M HA -0.277 4.207 4.480 0.006 0.000 0.258 59 M C 2.039 178.222 176.300 -0.195 0.000 1.069 59 M CA 2.256 57.528 55.300 -0.047 0.000 1.102 59 M CB -0.313 32.299 32.600 0.019 0.000 1.336 59 M HN 0.321 nan 8.290 nan 0.000 0.404 60 C N 0.709 119.799 119.300 -0.350 0.000 2.425 60 C HA -0.108 4.355 4.460 0.006 0.000 0.277 60 C C 2.315 177.169 174.990 -0.227 0.000 1.280 60 C CA 1.139 59.947 59.018 -0.350 0.000 1.744 60 C CB -1.233 26.255 27.740 -0.420 0.000 1.989 60 C HN 0.627 nan 8.230 nan 0.000 0.491 61 E N 0.849 120.941 120.200 -0.179 0.000 2.047 61 E HA -0.187 4.167 4.350 0.006 0.000 0.191 61 E C 2.089 178.588 176.600 -0.169 0.000 0.987 61 E CA 1.069 57.377 56.400 -0.153 0.000 0.799 61 E CB -0.154 29.479 29.700 -0.111 0.000 0.752 61 E HN 0.615 nan 8.360 nan 0.000 0.449 62 K N 0.173 120.491 120.400 -0.137 0.000 2.360 62 K HA -0.075 4.248 4.320 0.006 0.000 0.201 62 K C 2.129 178.627 176.600 -0.171 0.000 1.046 62 K CA 0.947 57.154 56.287 -0.135 0.000 0.945 62 K CB -0.105 32.355 32.500 -0.067 0.000 0.750 62 K HN 0.011 nan 8.250 nan 0.000 0.464 63 T N 0.337 114.792 114.554 -0.166 0.000 2.867 63 T HA -0.089 4.264 4.350 0.006 0.000 0.268 63 T C 0.785 175.417 174.700 -0.113 0.000 1.057 63 T CA 1.037 63.069 62.100 -0.115 0.000 1.136 63 T CB 0.006 68.781 68.868 -0.155 0.000 0.874 63 T HN 0.190 nan 8.240 nan 0.000 0.466 64 M N -0.664 118.755 119.600 -0.302 0.000 2.939 64 M HA -0.127 4.357 4.480 0.006 0.000 0.194 64 M C -0.138 175.964 176.300 -0.330 0.000 0.617 64 M CA 0.238 55.251 55.300 -0.478 0.000 0.734 64 M CB -2.744 29.186 32.600 -1.117 0.000 2.637 64 M HN 0.032 nan 8.290 nan 0.000 0.316 65 V N 1.128 120.839 119.914 -0.339 0.000 2.461 65 V HA 0.143 4.266 4.120 0.006 0.000 0.275 65 V C 1.519 177.425 176.094 -0.313 0.000 1.047 65 V CA 0.122 62.160 62.300 -0.437 0.000 0.955 65 V CB 1.731 33.232 31.823 -0.536 0.000 0.988 65 V HN 0.335 nan 8.190 nan 0.000 0.471 66 K N 2.983 123.215 120.400 -0.281 0.000 2.190 66 K HA 0.259 4.582 4.320 0.006 0.000 0.202 66 K C 0.165 176.630 176.600 -0.226 0.000 1.045 66 K CA 0.566 56.723 56.287 -0.217 0.000 0.976 66 K CB 0.347 32.744 32.500 -0.171 0.000 0.849 66 K HN 0.500 nan 8.250 nan 0.000 0.468 67 K N 0.675 120.909 120.400 -0.276 0.000 2.426 67 K HA 0.448 4.772 4.320 0.006 0.000 0.251 67 K C -0.810 175.565 176.600 -0.375 0.000 0.941 67 K CA -0.687 55.405 56.287 -0.325 0.000 0.808 67 K CB 2.709 35.004 32.500 -0.341 0.000 1.265 67 K HN -0.094 nan 8.250 nan 0.000 0.432 68 R N 0.793 121.032 120.500 -0.435 0.000 2.855 68 R HA 0.475 4.819 4.340 0.006 0.000 0.266 68 R C -1.418 174.551 176.300 -0.552 0.000 1.034 68 R CA -0.936 54.948 56.100 -0.359 0.000 0.944 68 R CB 1.519 31.666 30.300 -0.255 0.000 1.219 68 R HN 0.482 nan 8.270 nan 0.000 0.474 69 Y N 0.948 121.293 120.300 0.075 0.000 2.346 69 Y HA 0.467 5.021 4.550 0.006 0.000 0.332 69 Y C -0.615 175.349 175.900 0.107 0.000 0.985 69 Y CA -0.689 57.500 58.100 0.149 0.000 1.112 69 Y CB 1.545 40.107 38.460 0.170 0.000 1.170 69 Y HN 0.114 nan 8.280 nan 0.000 0.447 70 L N 2.758 124.119 121.223 0.230 0.000 2.365 70 L HA 0.370 4.713 4.340 0.006 0.000 0.273 70 L C 0.951 177.945 176.870 0.208 0.000 1.000 70 L CA -1.006 53.895 54.840 0.102 0.000 0.819 70 L CB 1.885 43.788 42.059 -0.260 0.000 1.284 70 L HN 0.752 nan 8.230 nan 0.000 0.418 71 H N 2.740 121.882 119.070 0.119 0.000 2.421 71 H HA 0.048 4.608 4.556 0.006 0.000 0.298 71 H C 0.482 175.873 175.328 0.104 0.000 1.087 71 H CA 1.116 57.233 56.048 0.116 0.000 1.330 71 H CB 0.203 30.020 29.762 0.092 0.000 1.388 71 H HN 0.386 nan 8.280 nan 0.000 0.526 72 L N 1.717 122.932 121.223 -0.014 0.000 2.456 72 L HA 0.135 4.478 4.340 0.006 0.000 0.272 72 L C 0.550 177.444 176.870 0.042 0.000 1.189 72 L CA 0.570 55.359 54.840 -0.085 0.000 0.846 72 L CB 0.763 42.704 42.059 -0.196 0.000 1.111 72 L HN 0.469 nan 8.230 nan 0.000 0.475 73 T N -2.282 112.303 114.554 0.051 0.000 2.865 73 T HA 0.209 4.562 4.350 0.006 0.000 0.294 73 T C 0.506 175.344 174.700 0.229 0.000 1.119 73 T CA -0.843 61.372 62.100 0.191 0.000 1.007 73 T CB 1.697 70.608 68.868 0.070 0.000 1.225 73 T HN 0.633 nan 8.240 nan 0.000 0.515 74 E N 0.064 120.461 120.200 0.330 0.000 2.153 74 E HA -0.171 4.182 4.350 0.006 0.000 0.194 74 E C 1.415 178.078 176.600 0.106 0.000 0.988 74 E CA 1.429 57.971 56.400 0.237 0.000 0.811 74 E CB 0.020 29.886 29.700 0.275 0.000 0.746 74 E HN 0.722 nan 8.360 nan 0.000 0.466 75 E N 0.481 120.733 120.200 0.087 0.000 2.028 75 E HA -0.142 4.211 4.350 0.006 0.000 0.191 75 E C 2.009 178.631 176.600 0.037 0.000 0.988 75 E CA 1.073 57.502 56.400 0.050 0.000 0.799 75 E CB -0.173 29.551 29.700 0.039 0.000 0.755 75 E HN 0.300 nan 8.360 nan 0.000 0.447 76 I N 0.662 121.249 120.570 0.027 0.000 2.208 76 I HA -0.282 3.891 4.170 0.006 0.000 0.245 76 I C 2.114 178.244 176.117 0.021 0.000 1.097 76 I CA 1.072 62.383 61.300 0.018 0.000 1.363 76 I CB -0.218 37.776 38.000 -0.009 0.000 1.051 76 I HN 0.091 nan 8.210 nan 0.000 0.413 77 L N 0.100 121.333 121.223 0.016 0.000 2.131 77 L HA -0.217 4.126 4.340 0.006 0.000 0.210 77 L C 2.485 179.370 176.870 0.024 0.000 1.092 77 L CA 1.374 56.223 54.840 0.016 0.000 0.759 77 L CB -0.534 41.527 42.059 0.003 0.000 0.903 77 L HN 0.197 nan 8.230 nan 0.000 0.435 78 K N -0.484 119.930 120.400 0.023 0.000 2.097 78 K HA -0.142 4.182 4.320 0.006 0.000 0.205 78 K C 2.132 178.746 176.600 0.022 0.000 1.050 78 K CA 0.817 57.115 56.287 0.019 0.000 0.938 78 K CB 0.054 32.566 32.500 0.020 0.000 0.718 78 K HN 0.155 nan 8.250 nan 0.000 0.442 79 E N 0.732 120.947 120.200 0.026 0.000 2.077 79 E HA -0.111 4.242 4.350 0.006 0.000 0.193 79 E C 0.333 176.951 176.600 0.030 0.000 0.989 79 E CA 1.159 57.576 56.400 0.027 0.000 0.800 79 E CB 0.208 29.926 29.700 0.030 0.000 0.746 79 E HN 0.145 nan 8.360 nan 0.000 0.452 80 R N 0.525 121.046 120.500 0.036 0.000 2.724 80 R HA 0.167 4.510 4.340 0.006 0.000 0.284 80 R C -1.839 174.492 176.300 0.051 0.000 1.481 80 R CA -1.151 54.975 56.100 0.042 0.000 1.652 80 R CB 1.018 31.347 30.300 0.049 0.000 1.175 80 R HN -0.005 nan 8.270 nan 0.000 0.613 81 P HA -0.215 nan 4.420 nan 0.000 0.220 81 P C 0.451 177.786 177.300 0.059 0.000 1.144 81 P CA 1.204 64.329 63.100 0.043 0.000 0.800 81 P CB 0.387 32.103 31.700 0.026 0.000 0.772 82 K N -0.360 120.079 120.400 0.063 0.000 2.209 82 K HA -0.042 4.281 4.320 0.006 0.000 0.204 82 K C 2.176 178.842 176.600 0.111 0.000 1.048 82 K CA 0.717 57.048 56.287 0.074 0.000 0.940 82 K CB -0.564 31.977 32.500 0.068 0.000 0.729 82 K HN 0.171 nan 8.250 nan 0.000 0.451 83 L N 0.144 121.451 121.223 0.141 0.000 2.187 83 L HA -0.281 4.062 4.340 0.006 0.000 0.213 83 L C 2.208 179.258 176.870 0.299 0.000 1.100 83 L CA 0.861 55.838 54.840 0.229 0.000 0.765 83 L CB -0.473 41.722 42.059 0.227 0.000 0.904 83 L HN 0.326 nan 8.230 nan 0.000 0.437 84 C N -1.209 118.220 119.300 0.215 0.000 2.468 84 C HA -0.013 4.451 4.460 0.006 0.000 0.277 84 C C 1.891 176.906 174.990 0.043 0.000 1.400 84 C CA -0.277 58.831 59.018 0.151 0.000 1.770 84 C CB -0.652 27.131 27.740 0.072 0.000 1.905 84 C HN 0.511 nan 8.230 nan 0.000 0.519 85 S N 0.166 115.902 115.700 0.060 0.000 2.546 85 S HA -0.029 4.445 4.470 0.006 0.000 0.290 85 S C 0.780 175.407 174.600 0.045 0.000 1.290 85 S CA -0.223 58.004 58.200 0.045 0.000 1.069 85 S CB 0.168 63.398 63.200 0.049 0.000 0.846 85 S HN 0.517 nan 8.310 nan 0.000 0.495 86 Y N 5.125 125.370 120.300 -0.090 0.000 2.030 86 Y HA -0.078 4.476 4.550 0.006 0.000 0.274 86 Y C 1.732 177.542 175.900 -0.150 0.000 1.153 86 Y CA 2.102 60.123 58.100 -0.132 0.000 1.115 86 Y CB -0.092 38.291 38.460 -0.129 0.000 0.969 86 Y HN 0.794 nan 8.280 nan 0.000 0.488 87 K N 0.209 120.394 120.400 -0.359 0.000 2.665 87 K HA 0.104 4.427 4.320 0.006 0.000 0.194 87 K C -0.418 176.173 176.600 -0.014 0.000 1.135 87 K CA -0.049 55.989 56.287 -0.415 0.000 1.089 87 K CB 0.526 32.470 32.500 -0.927 0.000 0.817 87 K HN 0.464 nan 8.250 nan 0.000 0.506 88 E N 0.528 120.742 120.200 0.024 0.000 2.371 88 E HA 0.366 4.719 4.350 0.006 0.000 0.257 88 E C -0.406 176.248 176.600 0.091 0.000 1.134 88 E CA -0.601 55.834 56.400 0.059 0.000 0.919 88 E CB 0.947 30.674 29.700 0.045 0.000 1.025 88 E HN 0.075 nan 8.360 nan 0.000 0.438 89 A N 1.416 124.276 122.820 0.067 0.000 2.524 89 A HA 0.184 4.508 4.320 0.006 0.000 0.250 89 A C 0.513 178.153 177.584 0.094 0.000 1.078 89 A CA 0.419 52.497 52.037 0.068 0.000 0.761 89 A CB -0.229 18.790 19.000 0.031 0.000 1.012 89 A HN 0.709 nan 8.150 nan 0.000 0.500 90 S N 1.320 117.103 115.700 0.138 0.000 2.998 90 S HA 0.071 4.545 4.470 0.006 0.000 0.256 90 S C 0.800 175.507 174.600 0.177 0.000 0.970 90 S CA 0.101 58.386 58.200 0.141 0.000 1.238 90 S CB -0.574 62.713 63.200 0.145 0.000 1.170 90 S HN 0.630 nan 8.310 nan 0.000 0.663 91 F N 3.820 123.772 119.950 0.003 0.000 2.161 91 F HA -0.040 4.490 4.527 0.005 0.000 0.300 91 F C 1.612 177.406 175.800 -0.010 0.000 1.089 91 F CA 1.633 59.619 58.000 -0.023 0.000 1.282 91 F CB -0.372 38.579 39.000 -0.083 0.000 1.010 91 F HN 0.163 nan 8.300 nan 0.000 0.485 92 D N 0.153 120.525 120.400 -0.048 0.000 2.097 92 D HA -0.184 4.459 4.640 0.006 0.000 0.195 92 D C 2.024 178.252 176.300 -0.119 0.000 0.989 92 D CA 1.592 55.513 54.000 -0.132 0.000 0.827 92 D CB -0.555 40.223 40.800 -0.037 0.000 0.966 92 D HN 0.332 nan 8.370 nan 0.000 0.456 93 D N 0.640 121.018 120.400 -0.037 0.000 2.104 93 D HA -0.130 4.514 4.640 0.006 0.000 0.194 93 D C 2.180 178.469 176.300 -0.020 0.000 0.994 93 D CA 0.817 54.812 54.000 -0.008 0.000 0.830 93 D CB -0.079 40.744 40.800 0.037 0.000 0.959 93 D HN 0.248 nan 8.370 nan 0.000 0.452 94 R N 0.494 120.984 120.500 -0.017 0.000 2.105 94 R HA -0.107 4.237 4.340 0.006 0.000 0.239 94 R C 2.386 178.627 176.300 -0.098 0.000 1.135 94 R CA 0.831 56.932 56.100 0.002 0.000 0.967 94 R CB -0.120 30.228 30.300 0.080 0.000 0.861 94 R HN 0.236 nan 8.270 nan 0.000 0.442 95 Q N 0.751 120.385 119.800 -0.277 0.000 2.046 95 Q HA -0.134 4.210 4.340 0.006 0.000 0.200 95 Q C 1.647 177.552 176.000 -0.158 0.000 0.975 95 Q CA 1.292 56.903 55.803 -0.320 0.000 0.836 95 Q CB -0.241 28.156 28.738 -0.568 0.000 0.896 95 Q HN 0.323 nan 8.270 nan 0.000 0.428 96 D N 0.679 121.008 120.400 -0.119 0.000 2.154 96 D HA -0.197 4.447 4.640 0.006 0.000 0.190 96 D C 2.054 178.339 176.300 -0.026 0.000 1.003 96 D CA 1.224 55.192 54.000 -0.054 0.000 0.849 96 D CB -0.341 40.442 40.800 -0.027 0.000 0.942 96 D HN 0.261 nan 8.370 nan 0.000 0.446 97 I N 0.632 121.196 120.570 -0.009 0.000 2.163 97 I HA -0.221 3.953 4.170 0.006 0.000 0.240 97 I C 2.608 178.706 176.117 -0.032 0.000 1.081 97 I CA 0.961 62.268 61.300 0.012 0.000 1.353 97 I CB -0.321 37.722 38.000 0.072 0.000 1.054 97 I HN -0.035 nan 8.210 nan 0.000 0.407 98 V N -2.151 117.747 119.914 -0.026 0.000 2.548 98 V HA -0.099 4.024 4.120 0.006 0.000 0.249 98 V C 2.310 178.401 176.094 -0.006 0.000 1.055 98 V CA 1.021 63.310 62.300 -0.018 0.000 1.065 98 V CB -0.875 30.959 31.823 0.018 0.000 0.681 98 V HN 0.222 nan 8.190 nan 0.000 0.462 99 V N 0.986 120.890 119.914 -0.018 0.000 2.380 99 V HA -0.272 3.852 4.120 0.006 0.000 0.251 99 V C 2.755 178.870 176.094 0.034 0.000 1.063 99 V CA 2.695 65.000 62.300 0.009 0.000 1.055 99 V CB -0.646 31.169 31.823 -0.014 0.000 0.657 99 V HN 0.723 nan 8.190 nan 0.000 0.455 100 E N -0.241 119.965 120.200 0.010 0.000 2.075 100 E HA -0.102 4.252 4.350 0.006 0.000 0.190 100 E C 2.197 178.796 176.600 -0.002 0.000 0.969 100 E CA 0.884 57.292 56.400 0.014 0.000 0.815 100 E CB -0.087 29.618 29.700 0.008 0.000 0.776 100 E HN 0.490 nan 8.360 nan 0.000 0.457 101 E N 0.374 120.539 120.200 -0.058 0.000 2.170 101 E HA -0.035 4.319 4.350 0.006 0.000 0.191 101 E C 2.122 178.699 176.600 -0.037 0.000 0.981 101 E CA 0.224 56.552 56.400 -0.121 0.000 0.830 101 E CB -0.038 29.418 29.700 -0.406 0.000 0.775 101 E HN 0.324 nan 8.360 nan 0.000 0.470 102 I N 1.580 122.161 120.570 0.018 0.000 2.127 102 I HA -0.207 3.967 4.170 0.006 0.000 0.241 102 I C -0.613 175.617 176.117 0.189 0.000 1.075 102 I CA 1.469 62.832 61.300 0.105 0.000 1.334 102 I CB -2.135 35.935 38.000 0.117 0.000 1.040 102 I HN 0.008 nan 8.210 nan 0.000 0.405 103 P HA -0.133 nan 4.420 nan 0.000 0.218 103 P C 1.712 179.041 177.300 0.048 0.000 1.148 103 P CA 1.487 64.685 63.100 0.163 0.000 0.822 103 P CB -0.128 31.652 31.700 0.134 0.000 0.784 104 R N -1.116 119.407 120.500 0.038 0.000 2.057 104 R HA -0.052 4.291 4.340 0.006 0.000 0.229 104 R C 2.202 178.508 176.300 0.010 0.000 1.136 104 R CA 0.985 57.092 56.100 0.013 0.000 0.952 104 R CB -1.384 28.925 30.300 0.015 0.000 0.848 104 R HN 0.155 nan 8.270 nan 0.000 0.430 105 L N 1.122 122.362 121.223 0.028 0.000 2.046 105 L HA -0.109 4.234 4.340 0.006 0.000 0.208 105 L C 2.299 179.175 176.870 0.011 0.000 1.077 105 L CA 1.867 56.729 54.840 0.038 0.000 0.747 105 L CB -0.649 41.450 42.059 0.067 0.000 0.896 105 L HN 0.159 nan 8.230 nan 0.000 0.432 106 A N -0.271 122.555 122.820 0.010 0.000 1.917 106 A HA -0.344 3.980 4.320 0.006 0.000 0.219 106 A C 2.416 179.901 177.584 -0.165 0.000 1.182 106 A CA 2.258 54.236 52.037 -0.099 0.000 0.633 106 A CB -0.742 18.124 19.000 -0.223 0.000 0.819 106 A HN 0.556 nan 8.150 nan 0.000 0.448 107 K N 0.124 120.447 120.400 -0.129 0.000 2.044 107 K HA -0.239 4.084 4.320 0.006 0.000 0.210 107 K C 1.862 178.405 176.600 -0.096 0.000 1.049 107 K CA 1.986 58.200 56.287 -0.120 0.000 0.927 107 K CB -0.260 32.192 32.500 -0.079 0.000 0.713 107 K HN 0.653 nan 8.250 nan 0.000 0.443 108 E N 0.221 120.382 120.200 -0.066 0.000 2.077 108 E HA -0.192 4.161 4.350 0.006 0.000 0.193 108 E C 2.174 178.727 176.600 -0.078 0.000 0.989 108 E CA 1.143 57.511 56.400 -0.055 0.000 0.800 108 E CB -0.286 29.397 29.700 -0.029 0.000 0.746 108 E HN 0.496 nan 8.360 nan 0.000 0.452 109 A N 2.096 124.858 122.820 -0.096 0.000 1.877 109 A HA -0.076 4.248 4.320 0.006 0.000 0.216 109 A C 2.517 180.014 177.584 -0.146 0.000 1.186 109 A CA 1.930 53.887 52.037 -0.134 0.000 0.620 109 A CB -0.687 18.225 19.000 -0.147 0.000 0.822 109 A HN 0.294 nan 8.150 nan 0.000 0.443 110 A N -0.237 122.487 122.820 -0.160 0.000 1.877 110 A HA -0.176 4.148 4.320 0.006 0.000 0.216 110 A C 1.940 179.464 177.584 -0.100 0.000 1.186 110 A CA 1.677 53.617 52.037 -0.161 0.000 0.620 110 A CB -0.531 18.347 19.000 -0.202 0.000 0.822 110 A HN 0.520 nan 8.150 nan 0.000 0.443 111 E N 0.239 120.390 120.200 -0.081 0.000 2.085 111 E HA -0.219 4.134 4.350 0.006 0.000 0.194 111 E C 1.988 178.568 176.600 -0.032 0.000 0.994 111 E CA 1.494 57.867 56.400 -0.046 0.000 0.801 111 E CB -0.331 29.344 29.700 -0.042 0.000 0.743 111 E HN 0.660 nan 8.360 nan 0.000 0.453 112 K N 0.611 120.981 120.400 -0.051 0.000 2.057 112 K HA -0.102 4.222 4.320 0.006 0.000 0.207 112 K C 2.228 178.811 176.600 -0.029 0.000 1.049 112 K CA 1.216 57.476 56.287 -0.045 0.000 0.931 112 K CB -0.175 32.283 32.500 -0.069 0.000 0.714 112 K HN 0.055 nan 8.250 nan 0.000 0.440 113 A N 1.423 124.215 122.820 -0.047 0.000 1.902 113 A HA -0.157 4.166 4.320 0.006 0.000 0.217 113 A C 2.124 179.744 177.584 0.059 0.000 1.181 113 A CA 1.353 53.373 52.037 -0.027 0.000 0.623 113 A CB -0.602 18.343 19.000 -0.091 0.000 0.818 113 A HN 0.184 nan 8.150 nan 0.000 0.443 114 I N -0.369 120.242 120.570 0.069 0.000 2.226 114 I HA -0.266 3.908 4.170 0.006 0.000 0.245 114 I C 2.569 178.787 176.117 0.169 0.000 1.100 114 I CA 1.749 63.166 61.300 0.196 0.000 1.374 114 I CB -0.287 37.799 38.000 0.143 0.000 1.057 114 I HN 0.386 nan 8.210 nan 0.000 0.413 115 K N 1.423 121.866 120.400 0.071 0.000 2.020 115 K HA -0.296 4.027 4.320 0.006 0.000 0.212 115 K C 2.055 178.684 176.600 0.049 0.000 1.050 115 K CA 2.174 58.481 56.287 0.035 0.000 0.929 115 K CB -0.230 32.274 32.500 0.007 0.000 0.714 115 K HN 0.346 nan 8.250 nan 0.000 0.443 116 E N -0.447 119.792 120.200 0.066 0.000 2.058 116 E HA -0.228 4.126 4.350 0.006 0.000 0.194 116 E C 1.867 178.546 176.600 0.131 0.000 0.997 116 E CA 1.488 57.929 56.400 0.070 0.000 0.801 116 E CB -0.377 29.354 29.700 0.052 0.000 0.746 116 E HN 0.492 nan 8.360 nan 0.000 0.450 117 W N 0.621 121.900 121.300 -0.035 0.000 2.321 117 W HA -0.155 4.508 4.660 0.005 0.000 0.306 117 W C 1.530 178.032 176.519 -0.028 0.000 1.217 117 W CA 2.763 60.090 57.345 -0.029 0.000 1.257 117 W CB -0.575 28.868 29.460 -0.029 0.000 1.145 117 W HN 0.354 nan 8.180 nan 0.000 0.509 118 G N 0.019 108.762 108.800 -0.094 0.000 2.176 118 G HA2 -0.278 3.685 3.960 0.006 0.000 0.253 118 G HA3 -0.278 3.685 3.960 0.006 0.000 0.253 118 G C 0.717 175.345 174.900 -0.453 0.000 0.979 118 G CA 0.191 45.148 45.100 -0.237 0.000 0.641 118 G HN 0.385 nan 8.290 nan 0.000 0.530 119 R N 0.399 120.347 120.500 -0.920 0.000 2.607 119 R HA 0.500 4.843 4.340 0.006 0.000 0.261 119 R C -2.462 173.499 176.300 -0.565 0.000 1.051 119 R CA -1.672 53.840 56.100 -0.980 0.000 1.110 119 R CB 0.392 29.665 30.300 -1.712 0.000 1.158 119 R HN 0.054 nan 8.270 nan 0.000 0.543 120 P HA 0.105 nan 4.420 nan 0.000 0.271 120 P C -0.046 177.250 177.300 -0.006 0.000 1.216 120 P CA -0.063 62.957 63.100 -0.134 0.000 0.776 120 P CB 0.613 32.254 31.700 -0.098 0.000 0.881 121 K N 1.118 121.549 120.400 0.052 0.000 2.127 121 K HA -0.186 4.138 4.320 0.006 0.000 0.208 121 K C 1.820 178.474 176.600 0.090 0.000 1.047 121 K CA 2.141 58.490 56.287 0.103 0.000 0.927 121 K CB -0.436 32.091 32.500 0.045 0.000 0.716 121 K HN 0.568 nan 8.250 nan 0.000 0.450 122 S N 0.478 116.205 115.700 0.046 0.000 2.500 122 S HA -0.133 4.341 4.470 0.006 0.000 0.239 122 S C 1.656 176.294 174.600 0.062 0.000 0.989 122 S CA 1.149 59.370 58.200 0.035 0.000 0.951 122 S CB 0.014 63.220 63.200 0.009 0.000 0.759 122 S HN 0.235 nan 8.310 nan 0.000 0.523 123 E N 0.483 120.754 120.200 0.119 0.000 2.474 123 E HA 0.346 4.699 4.350 0.006 0.000 0.194 123 E C -0.040 176.718 176.600 0.264 0.000 1.041 123 E CA -0.156 56.355 56.400 0.186 0.000 0.874 123 E CB 0.011 29.832 29.700 0.202 0.000 0.914 123 E HN 0.627 nan 8.360 nan 0.000 0.498 124 I N 1.215 121.918 120.570 0.222 0.000 2.471 124 I HA -0.008 4.166 4.170 0.006 0.000 0.286 124 I C 1.280 177.418 176.117 0.036 0.000 1.079 124 I CA 0.252 61.614 61.300 0.103 0.000 1.398 124 I CB 1.418 39.450 38.000 0.052 0.000 1.403 124 I HN 0.102 nan 8.210 nan 0.000 0.530 125 T N 0.997 115.564 114.554 0.022 0.000 3.015 125 T HA 0.183 4.537 4.350 0.006 0.000 0.250 125 T C 0.350 174.880 174.700 -0.283 0.000 1.057 125 T CA 0.223 62.267 62.100 -0.095 0.000 1.066 125 T CB -0.004 68.831 68.868 -0.055 0.000 0.959 125 T HN 0.546 nan 8.240 nan 0.000 0.488 126 H N -0.140 118.909 119.070 -0.036 0.000 2.894 126 H HA 0.702 5.258 4.556 0.001 0.000 0.367 126 H C -1.702 173.591 175.328 -0.058 0.000 1.144 126 H CA -0.930 55.095 56.048 -0.038 0.000 1.180 126 H CB 2.078 31.817 29.762 -0.038 0.000 1.758 126 H HN 0.152 nan 8.280 nan 0.000 0.541 127 L N 3.109 124.377 121.223 0.074 0.000 2.349 127 L HA 0.662 5.005 4.340 0.006 0.000 0.278 127 L C -1.604 175.291 176.870 0.042 0.000 0.996 127 L CA -0.590 54.258 54.840 0.014 0.000 0.825 127 L CB 1.398 43.444 42.059 -0.021 0.000 1.243 127 L HN 0.487 nan 8.230 nan 0.000 0.412 128 V N 5.828 125.756 119.914 0.024 0.000 2.487 128 V HA 0.549 4.672 4.120 0.006 0.000 0.298 128 V C -1.082 175.077 176.094 0.109 0.000 1.028 128 V CA -0.452 61.877 62.300 0.049 0.000 0.860 128 V CB 1.467 33.300 31.823 0.016 0.000 0.991 128 V HN 0.622 nan 8.190 nan 0.000 0.427 129 F N 6.341 126.236 119.950 -0.092 0.000 2.562 129 F HA 0.752 5.281 4.527 0.004 0.000 0.319 129 F C -0.199 175.526 175.800 -0.125 0.000 1.154 129 F CA -1.560 56.376 58.000 -0.108 0.000 0.931 129 F CB 1.379 40.317 39.000 -0.104 0.000 1.198 129 F HN 0.697 nan 8.300 nan 0.000 0.444 130 C N 3.186 122.481 119.300 -0.008 0.000 2.614 130 C HA 0.974 5.437 4.460 0.006 0.000 0.320 130 C C -0.512 174.306 174.990 -0.287 0.000 1.200 130 C CA -0.680 58.203 59.018 -0.224 0.000 1.700 130 C CB 1.029 28.708 27.740 -0.102 0.000 2.275 130 C HN 1.044 nan 8.230 nan 0.000 0.492 131 S N 1.067 116.618 115.700 -0.249 0.000 2.608 131 S HA 0.409 4.883 4.470 0.006 0.000 0.285 131 S C 0.073 174.664 174.600 -0.015 0.000 1.108 131 S CA -0.614 57.504 58.200 -0.137 0.000 0.858 131 S CB 0.776 63.867 63.200 -0.182 0.000 1.077 131 S HN 0.822 nan 8.310 nan 0.000 0.450 132 I N 2.042 122.588 120.570 -0.040 0.000 2.394 132 I HA -0.005 4.168 4.170 0.006 0.000 0.251 132 I C 0.873 177.063 176.117 0.121 0.000 1.136 132 I CA 0.909 62.188 61.300 -0.035 0.000 1.425 132 I CB 0.028 37.898 38.000 -0.217 0.000 1.079 132 I HN 0.412 nan 8.210 nan 0.000 0.425 133 S N -0.725 115.040 115.700 0.107 0.000 2.689 133 S HA 0.676 5.149 4.470 0.006 0.000 0.306 133 S C 0.442 175.079 174.600 0.061 0.000 1.104 133 S CA -0.079 58.192 58.200 0.118 0.000 0.973 133 S CB 1.840 65.112 63.200 0.119 0.000 1.121 133 S HN 0.428 nan 8.310 nan 0.000 0.523 134 G N 0.877 109.665 108.800 -0.019 0.000 2.215 134 G HA2 -0.166 3.798 3.960 0.006 0.000 0.198 134 G HA3 -0.166 3.798 3.960 0.006 0.000 0.198 134 G C -0.255 174.559 174.900 -0.143 0.000 1.047 134 G CA -0.684 44.409 45.100 -0.012 0.000 0.747 134 G HN 0.589 nan 8.290 nan 0.000 0.495 135 I N 0.811 121.135 120.570 -0.411 0.000 2.452 135 I HA 0.422 4.596 4.170 0.006 0.000 0.287 135 I C 0.321 176.317 176.117 -0.203 0.000 1.079 135 I CA 0.347 61.260 61.300 -0.644 0.000 1.387 135 I CB 1.054 38.666 38.000 -0.645 0.000 1.404 135 I HN 0.237 nan 8.210 nan 0.000 0.522 136 D N 6.054 126.426 120.400 -0.046 0.000 2.639 136 D HA 0.514 5.157 4.640 0.006 0.000 0.271 136 D C -1.248 175.096 176.300 0.073 0.000 1.254 136 D CA -0.551 53.458 54.000 0.015 0.000 0.810 136 D CB 1.747 42.564 40.800 0.028 0.000 1.351 136 D HN 0.258 nan 8.370 nan 0.000 0.427 137 M N 2.139 121.760 119.600 0.036 0.000 2.142 137 M HA 0.447 4.930 4.480 0.006 0.000 0.299 137 M C -2.173 174.110 176.300 -0.028 0.000 0.960 137 M CA -1.503 53.810 55.300 0.021 0.000 0.920 137 M CB 1.814 34.421 32.600 0.012 0.000 1.541 137 M HN 0.240 nan 8.290 nan 0.000 0.429 138 P HA 0.337 nan 4.420 nan 0.000 0.272 138 P C 0.081 177.434 177.300 0.088 0.000 1.240 138 P CA -0.307 62.753 63.100 -0.066 0.000 0.791 138 P CB 0.438 31.928 31.700 -0.351 0.000 0.978 139 G N -0.669 108.230 108.800 0.165 0.000 2.535 139 G HA2 0.367 4.331 3.960 0.006 0.000 0.282 139 G HA3 0.367 4.331 3.960 0.006 0.000 0.282 139 G C 1.002 176.071 174.900 0.281 0.000 1.350 139 G CA -0.013 45.242 45.100 0.258 0.000 1.039 139 G HN 0.513 nan 8.290 nan 0.000 0.509 140 A N -0.281 122.705 122.820 0.276 0.000 1.930 140 A HA -0.054 4.270 4.320 0.006 0.000 0.217 140 A C 2.046 179.866 177.584 0.392 0.000 1.175 140 A CA 2.176 54.387 52.037 0.291 0.000 0.627 140 A CB -0.566 18.542 19.000 0.179 0.000 0.815 140 A HN 0.713 nan 8.150 nan 0.000 0.443 141 D N -1.113 119.489 120.400 0.336 0.000 2.149 141 D HA -0.273 4.370 4.640 0.006 0.000 0.198 141 D C 1.792 178.209 176.300 0.195 0.000 0.990 141 D CA 1.771 55.986 54.000 0.358 0.000 0.839 141 D CB -0.832 40.093 40.800 0.210 0.000 0.948 141 D HN 0.584 nan 8.370 nan 0.000 0.460 142 Y N 1.776 122.137 120.300 0.103 0.000 2.145 142 Y HA -0.101 4.452 4.550 0.004 0.000 0.286 142 Y C 2.623 178.559 175.900 0.060 0.000 1.145 142 Y CA 1.839 59.978 58.100 0.065 0.000 1.148 142 Y CB -0.196 38.298 38.460 0.057 0.000 0.981 142 Y HN -0.202 nan 8.280 nan 0.000 0.507 143 R N -0.392 120.147 120.500 0.065 0.000 2.081 143 R HA -0.145 4.198 4.340 0.006 0.000 0.235 143 R C 2.153 178.403 176.300 -0.083 0.000 1.131 143 R CA 1.423 57.510 56.100 -0.022 0.000 0.960 143 R CB -0.755 29.629 30.300 0.140 0.000 0.856 143 R HN 0.366 nan 8.270 nan 0.000 0.436 144 L N 0.954 122.168 121.223 -0.015 0.000 1.990 144 L HA -0.205 4.138 4.340 0.006 0.000 0.213 144 L C 2.239 179.008 176.870 -0.168 0.000 1.072 144 L CA 2.251 57.017 54.840 -0.124 0.000 0.755 144 L CB -0.878 41.014 42.059 -0.277 0.000 0.889 144 L HN 0.192 nan 8.230 nan 0.000 0.432 145 A N -1.986 120.734 122.820 -0.168 0.000 1.940 145 A HA -0.209 4.114 4.320 0.006 0.000 0.219 145 A C 2.224 179.690 177.584 -0.196 0.000 1.176 145 A CA 2.348 54.284 52.037 -0.168 0.000 0.631 145 A CB -1.163 17.756 19.000 -0.136 0.000 0.814 145 A HN 0.574 nan 8.150 nan 0.000 0.446 146 T N 0.358 114.735 114.554 -0.295 0.000 2.770 146 T HA -0.036 4.317 4.350 0.006 0.000 0.263 146 T C 1.844 176.450 174.700 -0.157 0.000 1.039 146 T CA 1.292 63.229 62.100 -0.271 0.000 1.142 146 T CB -0.398 68.217 68.868 -0.421 0.000 0.868 146 T HN 0.346 nan 8.240 nan 0.000 0.435 147 L N 0.484 121.624 121.223 -0.139 0.000 2.043 147 L HA -0.091 4.253 4.340 0.006 0.000 0.212 147 L C 2.399 179.220 176.870 -0.082 0.000 1.075 147 L CA 1.299 56.085 54.840 -0.090 0.000 0.752 147 L CB -0.557 41.458 42.059 -0.075 0.000 0.891 147 L HN 0.259 nan 8.230 nan 0.000 0.432 148 L N -0.618 120.546 121.223 -0.098 0.000 2.395 148 L HA 0.033 4.376 4.340 0.006 0.000 0.218 148 L C 1.363 178.195 176.870 -0.063 0.000 1.130 148 L CA 0.581 55.372 54.840 -0.081 0.000 0.826 148 L CB -0.599 41.402 42.059 -0.097 0.000 0.941 148 L HN 0.498 nan 8.230 nan 0.000 0.451 149 G N 1.013 109.769 108.800 -0.073 0.000 2.272 149 G HA2 -0.268 3.696 3.960 0.006 0.000 0.280 149 G HA3 -0.268 3.696 3.960 0.006 0.000 0.280 149 G C 0.130 175.001 174.900 -0.048 0.000 1.067 149 G CA -0.206 44.859 45.100 -0.058 0.000 0.902 149 G HN 0.204 nan 8.290 nan 0.000 0.500 150 L N 0.068 121.255 121.223 -0.060 0.000 2.467 150 L HA 0.301 4.644 4.340 0.006 0.000 0.270 150 L C -1.192 175.656 176.870 -0.036 0.000 1.205 150 L CA -1.798 53.016 54.840 -0.043 0.000 0.828 150 L CB 0.156 42.182 42.059 -0.055 0.000 1.101 150 L HN 0.009 nan 8.230 nan 0.000 0.479 151 P HA 0.017 nan 4.420 nan 0.000 0.266 151 P C 0.770 178.058 177.300 -0.019 0.000 1.195 151 P CA -0.102 62.987 63.100 -0.017 0.000 0.768 151 P CB 0.483 32.176 31.700 -0.012 0.000 0.838 152 L N 1.460 122.678 121.223 -0.009 0.000 2.263 152 L HA -0.186 4.158 4.340 0.006 0.000 0.216 152 L C 1.915 178.785 176.870 0.000 0.000 1.111 152 L CA 2.049 56.892 54.840 0.004 0.000 0.773 152 L CB -1.275 40.793 42.059 0.015 0.000 0.906 152 L HN 0.505 nan 8.230 nan 0.000 0.439 153 T N -4.052 110.493 114.554 -0.014 0.000 3.129 153 T HA 0.147 4.500 4.350 0.006 0.000 0.251 153 T C 0.705 175.372 174.700 -0.055 0.000 1.117 153 T CA -0.313 61.771 62.100 -0.027 0.000 1.034 153 T CB -0.421 68.430 68.868 -0.028 0.000 0.968 153 T HN -0.038 nan 8.240 nan 0.000 0.526 154 V N 3.630 123.513 119.914 -0.052 0.000 2.599 154 V HA 0.071 4.194 4.120 0.006 0.000 0.300 154 V C 0.283 176.328 176.094 -0.082 0.000 1.034 154 V CA -0.512 61.739 62.300 -0.081 0.000 1.115 154 V CB 0.026 31.816 31.823 -0.053 0.000 0.934 154 V HN 0.542 nan 8.190 nan 0.000 0.485 155 N N 6.156 124.764 118.700 -0.153 0.000 2.402 155 N HA 0.232 4.975 4.740 0.006 0.000 0.252 155 N C -0.116 175.396 175.510 0.003 0.000 1.118 155 N CA -0.056 52.941 53.050 -0.088 0.000 0.945 155 N CB 0.641 39.035 38.487 -0.155 0.000 1.147 155 N HN 0.562 nan 8.380 nan 0.000 0.495 156 R N 1.599 122.114 120.500 0.025 0.000 2.428 156 R HA 0.497 4.841 4.340 0.006 0.000 0.294 156 R C -0.321 176.009 176.300 0.049 0.000 1.000 156 R CA -0.558 55.570 56.100 0.046 0.000 0.960 156 R CB 1.745 32.080 30.300 0.059 0.000 1.076 156 R HN 0.351 nan 8.270 nan 0.000 0.475 157 L N 3.827 125.079 121.223 0.048 0.000 2.406 157 L HA 0.412 4.755 4.340 0.006 0.000 0.272 157 L C -1.310 175.554 176.870 -0.010 0.000 0.980 157 L CA -1.021 53.831 54.840 0.020 0.000 0.831 157 L CB 1.999 44.071 42.059 0.022 0.000 1.253 157 L HN 0.592 nan 8.230 nan 0.000 0.406 158 M N 5.889 125.436 119.600 -0.087 0.000 2.238 158 M HA 0.479 4.963 4.480 0.006 0.000 0.350 158 M C -1.085 175.026 176.300 -0.315 0.000 1.138 158 M CA -0.126 55.014 55.300 -0.266 0.000 1.040 158 M CB 0.974 33.317 32.600 -0.428 0.000 1.639 158 M HN 0.279 nan 8.290 nan 0.000 0.451 159 I N 6.845 127.205 120.570 -0.350 0.000 2.502 159 I HA 0.196 4.370 4.170 0.006 0.000 0.276 159 I C -1.235 174.739 176.117 -0.238 0.000 1.057 159 I CA -0.551 60.611 61.300 -0.231 0.000 1.163 159 I CB -0.243 37.680 38.000 -0.127 0.000 1.288 159 I HN 0.573 nan 8.210 nan 0.000 0.479 160 Y N 3.660 123.914 120.300 -0.077 0.000 2.319 160 Y HA 0.224 4.779 4.550 0.007 0.000 0.328 160 Y C 1.610 177.502 175.900 -0.013 0.000 1.133 160 Y CA -0.175 57.892 58.100 -0.054 0.000 1.265 160 Y CB 0.996 39.456 38.460 0.000 0.000 1.218 160 Y HN 0.660 nan 8.280 nan 0.000 0.508 161 S N 0.376 116.178 115.700 0.170 0.000 3.361 161 S HA -0.171 4.302 4.470 0.006 0.000 0.288 161 S C -0.157 174.459 174.600 0.026 0.000 1.269 161 S CA 0.233 58.506 58.200 0.122 0.000 0.976 161 S CB -1.220 62.181 63.200 0.336 0.000 1.162 161 S HN 0.630 nan 8.310 nan 0.000 0.643 162 Q N 0.565 120.341 119.800 -0.040 0.000 2.299 162 Q HA 0.754 5.098 4.340 0.006 0.000 0.246 162 Q C 0.851 176.731 176.000 -0.201 0.000 0.935 162 Q CA 0.549 56.288 55.803 -0.107 0.000 0.887 162 Q CB 0.821 29.438 28.738 -0.203 0.000 1.223 162 Q HN 0.474 nan 8.270 nan 0.000 0.439 163 A N 1.075 123.796 122.820 -0.165 0.000 3.037 163 A HA 0.064 4.388 4.320 0.006 0.000 0.192 163 A C 1.344 178.760 177.584 -0.280 0.000 2.048 163 A CA 0.192 52.098 52.037 -0.218 0.000 0.928 163 A CB -0.631 18.280 19.000 -0.148 0.000 1.895 163 A HN 0.892 nan 8.150 nan 0.000 0.777 164 C N 0.129 119.281 119.300 -0.246 0.000 2.432 164 C HA -0.036 4.427 4.460 0.006 0.000 0.282 164 C C 2.228 176.932 174.990 -0.476 0.000 1.388 164 C CA 1.026 59.799 59.018 -0.408 0.000 1.777 164 C CB -1.924 25.494 27.740 -0.535 0.000 1.882 164 C HN 0.845 nan 8.230 nan 0.000 0.520 165 H N -0.550 118.316 119.070 -0.340 0.000 2.547 165 H HA 0.060 4.619 4.556 0.005 0.000 0.272 165 H C 1.877 177.097 175.328 -0.179 0.000 0.989 165 H CA 0.714 56.596 56.048 -0.278 0.000 1.214 165 H CB -0.536 29.138 29.762 -0.146 0.000 1.389 165 H HN 0.347 nan 8.280 nan 0.000 0.577 166 M N 2.196 121.461 119.600 -0.559 0.000 2.279 166 M HA 0.049 4.532 4.480 0.006 0.000 0.264 166 M C 2.320 178.535 176.300 -0.142 0.000 1.062 166 M CA 1.131 56.206 55.300 -0.375 0.000 1.099 166 M CB -0.723 31.674 32.600 -0.339 0.000 1.394 166 M HN 0.381 nan 8.290 nan 0.000 0.426 167 G N -0.819 107.919 108.800 -0.104 0.000 2.453 167 G HA2 -0.134 3.830 3.960 0.006 0.000 0.215 167 G HA3 -0.134 3.830 3.960 0.006 0.000 0.215 167 G C 1.562 176.455 174.900 -0.012 0.000 1.201 167 G CA 1.014 46.156 45.100 0.070 0.000 0.784 167 G HN 0.611 nan 8.290 nan 0.000 0.545 168 A N 1.228 123.968 122.820 -0.133 0.000 1.908 168 A HA 0.206 4.530 4.320 0.006 0.000 0.218 168 A C 2.824 180.384 177.584 -0.040 0.000 1.181 168 A CA 2.456 54.425 52.037 -0.114 0.000 0.627 168 A CB -0.911 18.019 19.000 -0.116 0.000 0.818 168 A HN 0.926 nan 8.150 nan 0.000 0.445 169 A N -0.699 122.103 122.820 -0.031 0.000 1.978 169 A HA -0.157 4.167 4.320 0.006 0.000 0.220 169 A C 2.214 179.798 177.584 -0.000 0.000 1.170 169 A CA 1.815 53.849 52.037 -0.005 0.000 0.636 169 A CB -0.577 18.417 19.000 -0.009 0.000 0.810 169 A HN 0.563 nan 8.150 nan 0.000 0.448 170 M N -0.746 118.863 119.600 0.016 0.000 2.159 170 M HA -0.098 4.385 4.480 0.006 0.000 0.263 170 M C 2.003 178.326 176.300 0.040 0.000 1.063 170 M CA 1.215 56.537 55.300 0.037 0.000 1.110 170 M CB -0.495 32.152 32.600 0.079 0.000 1.374 170 M HN 0.405 nan 8.290 nan 0.000 0.411 171 L N -0.531 120.723 121.223 0.052 0.000 2.083 171 L HA -0.234 4.110 4.340 0.006 0.000 0.209 171 L C 2.660 179.533 176.870 0.005 0.000 1.083 171 L CA 1.307 56.166 54.840 0.031 0.000 0.752 171 L CB -0.703 41.365 42.059 0.015 0.000 0.899 171 L HN 0.344 nan 8.230 nan 0.000 0.433 172 R N 0.928 121.429 120.500 0.000 0.000 2.073 172 R HA -0.171 4.172 4.340 0.006 0.000 0.234 172 R C 2.288 178.581 176.300 -0.011 0.000 1.134 172 R CA 1.599 57.696 56.100 -0.004 0.000 0.952 172 R CB -0.274 30.027 30.300 0.002 0.000 0.850 172 R HN 0.245 nan 8.270 nan 0.000 0.433 173 I N 0.831 121.394 120.570 -0.011 0.000 2.226 173 I HA -0.227 3.947 4.170 0.006 0.000 0.245 173 I C 2.514 178.603 176.117 -0.046 0.000 1.100 173 I CA 1.430 62.716 61.300 -0.024 0.000 1.374 173 I CB -0.308 37.680 38.000 -0.019 0.000 1.057 173 I HN 0.334 nan 8.210 nan 0.000 0.413 174 A N 0.347 123.141 122.820 -0.043 0.000 2.014 174 A HA -0.188 4.135 4.320 0.006 0.000 0.218 174 A C 2.352 179.892 177.584 -0.075 0.000 1.163 174 A CA 1.312 53.306 52.037 -0.072 0.000 0.652 174 A CB -0.431 18.538 19.000 -0.051 0.000 0.808 174 A HN 0.351 nan 8.150 nan 0.000 0.449 175 K N -0.090 120.284 120.400 -0.043 0.000 2.032 175 K HA -0.236 4.087 4.320 0.006 0.000 0.209 175 K C 1.197 177.770 176.600 -0.045 0.000 1.048 175 K CA 1.958 58.226 56.287 -0.032 0.000 0.927 175 K CB -0.217 32.274 32.500 -0.014 0.000 0.712 175 K HN 0.343 nan 8.250 nan 0.000 0.441 176 D N 0.635 121.005 120.400 -0.051 0.000 2.149 176 D HA -0.099 4.544 4.640 0.006 0.000 0.201 176 D C 2.030 178.276 176.300 -0.089 0.000 0.972 176 D CA 0.905 54.873 54.000 -0.053 0.000 0.835 176 D CB -0.034 40.742 40.800 -0.040 0.000 0.966 176 D HN 0.262 nan 8.370 nan 0.000 0.476 177 L N 0.607 121.740 121.223 -0.150 0.000 2.027 177 L HA -0.100 4.244 4.340 0.006 0.000 0.206 177 L C 2.603 179.327 176.870 -0.244 0.000 1.074 177 L CA 1.219 55.887 54.840 -0.288 0.000 0.745 177 L CB -0.619 41.127 42.059 -0.521 0.000 0.898 177 L HN -0.045 nan 8.230 nan 0.000 0.433 178 A N 0.068 122.783 122.820 -0.174 0.000 1.902 178 A HA -0.202 4.122 4.320 0.006 0.000 0.217 178 A C 2.179 179.732 177.584 -0.051 0.000 1.181 178 A CA 1.671 53.647 52.037 -0.101 0.000 0.623 178 A CB -0.425 18.530 19.000 -0.075 0.000 0.818 178 A HN 0.457 nan 8.150 nan 0.000 0.443 179 E N -1.024 119.149 120.200 -0.045 0.000 2.216 179 E HA -0.104 4.250 4.350 0.006 0.000 0.192 179 E C 1.248 177.839 176.600 -0.015 0.000 0.988 179 E CA 0.796 57.185 56.400 -0.019 0.000 0.834 179 E CB -0.064 29.628 29.700 -0.012 0.000 0.772 179 E HN 0.595 nan 8.360 nan 0.000 0.479 180 N N 0.547 119.231 118.700 -0.026 0.000 2.336 180 N HA 0.005 4.748 4.740 0.006 0.000 0.189 180 N C -0.901 174.609 175.510 0.001 0.000 1.113 180 N CA 0.163 53.204 53.050 -0.015 0.000 0.858 180 N CB 0.487 38.962 38.487 -0.021 0.000 0.970 180 N HN -0.046 nan 8.380 nan 0.000 0.471 181 N N 0.740 119.444 118.700 0.008 0.000 2.581 181 N HA 0.062 4.806 4.740 0.006 0.000 0.279 181 N C -1.347 174.191 175.510 0.046 0.000 1.124 181 N CA -0.441 52.633 53.050 0.041 0.000 0.833 181 N CB 1.736 40.275 38.487 0.087 0.000 1.338 181 N HN 0.156 nan 8.380 nan 0.000 0.533 182 R N 0.709 121.233 120.500 0.040 0.000 2.504 182 R HA 0.084 4.428 4.340 0.006 0.000 0.291 182 R C 1.069 177.401 176.300 0.053 0.000 0.974 182 R CA 1.722 57.846 56.100 0.040 0.000 1.077 182 R CB -0.084 30.235 30.300 0.033 0.000 0.926 182 R HN 0.827 nan 8.270 nan 0.000 0.407 183 G N 2.226 111.061 108.800 0.058 0.000 2.184 183 G HA2 -0.349 3.615 3.960 0.006 0.000 0.264 183 G HA3 -0.349 3.615 3.960 0.006 0.000 0.264 183 G C 0.165 175.122 174.900 0.095 0.000 0.975 183 G CA 0.189 45.334 45.100 0.074 0.000 0.642 183 G HN 0.958 nan 8.290 nan 0.000 0.536 184 A N 0.414 123.293 122.820 0.098 0.000 2.524 184 A HA 0.588 4.911 4.320 0.006 0.000 0.250 184 A C 0.686 178.324 177.584 0.089 0.000 1.078 184 A CA 0.415 52.538 52.037 0.144 0.000 0.761 184 A CB 0.237 19.316 19.000 0.132 0.000 1.012 184 A HN 0.356 nan 8.150 nan 0.000 0.500 185 R N 2.227 122.787 120.500 0.101 0.000 2.409 185 R HA 0.458 4.801 4.340 0.006 0.000 0.313 185 R C -1.448 174.816 176.300 -0.060 0.000 0.953 185 R CA -0.584 55.495 56.100 -0.034 0.000 0.849 185 R CB 1.457 31.740 30.300 -0.028 0.000 1.171 185 R HN 0.425 nan 8.270 nan 0.000 0.458 186 V N 4.665 124.496 119.914 -0.139 0.000 2.357 186 V HA 0.261 4.384 4.120 0.006 0.000 0.284 186 V C -0.091 175.894 176.094 -0.182 0.000 1.018 186 V CA -0.975 61.266 62.300 -0.099 0.000 0.841 186 V CB 1.640 33.396 31.823 -0.112 0.000 0.991 186 V HN 0.461 nan 8.190 nan 0.000 0.437 187 L N 7.591 128.723 121.223 -0.153 0.000 2.325 187 L HA 0.471 4.814 4.340 0.006 0.000 0.284 187 L C -0.233 176.551 176.870 -0.143 0.000 1.089 187 L CA 0.507 55.238 54.840 -0.182 0.000 0.836 187 L CB 1.007 42.967 42.059 -0.163 0.000 1.184 187 L HN 0.449 nan 8.230 nan 0.000 0.444 188 V N 6.237 126.053 119.914 -0.163 0.000 2.398 188 V HA 0.623 4.746 4.120 0.006 0.000 0.286 188 V C -0.333 175.624 176.094 -0.228 0.000 1.026 188 V CA -0.561 61.656 62.300 -0.138 0.000 0.868 188 V CB 1.720 33.489 31.823 -0.090 0.000 0.982 188 V HN 0.525 nan 8.190 nan 0.000 0.443 189 V N 3.467 123.276 119.914 -0.175 0.000 2.760 189 V HA 0.886 5.009 4.120 0.006 0.000 0.309 189 V C -0.119 175.982 176.094 0.012 0.000 1.077 189 V CA -0.568 61.602 62.300 -0.217 0.000 0.910 189 V CB 1.996 33.593 31.823 -0.376 0.000 1.008 189 V HN 0.991 nan 8.190 nan 0.000 0.424 190 A N 2.701 125.488 122.820 -0.054 0.000 2.371 190 A HA 0.871 5.195 4.320 0.006 0.000 0.311 190 A C -0.875 176.802 177.584 0.155 0.000 1.068 190 A CA -0.521 51.580 52.037 0.108 0.000 0.744 190 A CB 1.708 20.765 19.000 0.094 0.000 1.239 190 A HN 1.258 nan 8.150 nan 0.000 0.435 191 C N 2.638 122.065 119.300 0.211 0.000 2.642 191 C HA 0.788 5.252 4.460 0.006 0.000 0.344 191 C C -1.582 173.463 174.990 0.091 0.000 1.110 191 C CA -0.416 58.712 59.018 0.184 0.000 1.298 191 C CB 1.003 28.927 27.740 0.308 0.000 1.827 191 C HN 0.875 nan 8.230 nan 0.000 0.467 192 E N 5.066 125.300 120.200 0.057 0.000 2.272 192 E HA 0.627 4.980 4.350 0.006 0.000 0.269 192 E C -1.157 175.464 176.600 0.035 0.000 0.877 192 E CA -0.392 56.010 56.400 0.004 0.000 0.755 192 E CB 2.368 32.020 29.700 -0.080 0.000 1.192 192 E HN 0.726 nan 8.360 nan 0.000 0.422 193 I N 1.304 121.903 120.570 0.048 0.000 2.534 193 I HA 0.112 4.286 4.170 0.006 0.000 0.288 193 I C 0.754 176.942 176.117 0.118 0.000 1.077 193 I CA -0.559 60.793 61.300 0.087 0.000 1.051 193 I CB 2.279 40.323 38.000 0.074 0.000 1.234 193 I HN 0.466 nan 8.210 nan 0.000 0.425 194 T N 1.496 116.145 114.554 0.159 0.000 3.324 194 T HA 0.065 4.418 4.350 0.006 0.000 0.250 194 T C 1.320 176.203 174.700 0.305 0.000 1.059 194 T CA -0.146 62.094 62.100 0.235 0.000 0.951 194 T CB -0.202 68.840 68.868 0.290 0.000 1.030 194 T HN 0.373 nan 8.240 nan 0.000 0.576 195 V N 0.973 121.037 119.914 0.249 0.000 2.515 195 V HA -0.028 4.095 4.120 0.006 0.000 0.250 195 V C 2.329 178.606 176.094 0.306 0.000 1.058 195 V CA 1.356 63.809 62.300 0.255 0.000 1.064 195 V CB -0.520 31.416 31.823 0.190 0.000 0.675 195 V HN 0.544 nan 8.190 nan 0.000 0.461 196 L N 0.395 121.812 121.223 0.323 0.000 2.552 196 L HA -0.016 4.327 4.340 0.006 0.000 0.227 196 L C 2.097 179.212 176.870 0.408 0.000 1.146 196 L CA 1.195 56.264 54.840 0.382 0.000 0.858 196 L CB -0.123 42.241 42.059 0.508 0.000 0.969 196 L HN 0.514 nan 8.230 nan 0.000 0.451 197 S N -2.009 113.942 115.700 0.419 0.000 2.559 197 S HA 0.090 4.564 4.470 0.006 0.000 0.226 197 S C 0.415 175.239 174.600 0.373 0.000 1.030 197 S CA -0.518 57.916 58.200 0.391 0.000 0.956 197 S CB -0.222 63.320 63.200 0.571 0.000 0.900 197 S HN 0.128 nan 8.310 nan 0.000 0.510 198 F N 5.272 125.387 119.950 0.275 0.000 2.578 198 F HA 0.436 4.967 4.527 0.005 0.000 0.376 198 F C 0.477 176.408 175.800 0.218 0.000 1.085 198 F CA -0.130 58.028 58.000 0.263 0.000 1.260 198 F CB 0.487 39.638 39.000 0.250 0.000 1.095 198 F HN 0.319 nan 8.300 nan 0.000 0.573 199 R N 3.969 124.198 120.500 -0.452 0.000 2.733 199 R HA 0.655 4.998 4.340 0.006 0.000 0.272 199 R C -0.821 175.248 176.300 -0.386 0.000 1.029 199 R CA -0.942 54.998 56.100 -0.267 0.000 0.888 199 R CB 0.505 30.770 30.300 -0.058 0.000 1.251 199 R HN 0.765 nan 8.270 nan 0.000 0.464 200 G N 0.599 109.247 108.800 -0.252 0.000 2.580 200 G HA2 0.573 4.537 3.960 0.006 0.000 0.278 200 G HA3 0.573 4.537 3.960 0.006 0.000 0.278 200 G C -2.456 172.306 174.900 -0.230 0.000 1.212 200 G CA -1.357 43.508 45.100 -0.391 0.000 0.939 200 G HN 0.458 nan 8.290 nan 0.000 0.513 201 P HA 0.298 nan 4.420 nan 0.000 0.284 201 P C -1.069 175.987 177.300 -0.406 0.000 1.258 201 P CA -0.835 62.065 63.100 -0.334 0.000 0.824 201 P CB 1.593 33.015 31.700 -0.463 0.000 1.038 202 N N 0.368 118.778 118.700 -0.483 0.000 2.296 202 N HA 0.163 4.906 4.740 0.006 0.000 0.294 202 N C 0.581 175.950 175.510 -0.235 0.000 1.033 202 N CA -0.440 52.258 53.050 -0.586 0.000 0.839 202 N CB 1.184 38.871 38.487 -1.334 0.000 1.395 202 N HN 0.082 nan 8.380 nan 0.000 0.479 203 E N 1.419 121.540 120.200 -0.130 0.000 2.160 203 E HA -0.060 4.293 4.350 0.006 0.000 0.195 203 E C 1.605 178.210 176.600 0.009 0.000 0.991 203 E CA 1.514 57.906 56.400 -0.013 0.000 0.810 203 E CB -0.092 29.598 29.700 -0.018 0.000 0.742 203 E HN 0.761 nan 8.360 nan 0.000 0.466 204 G N -0.044 108.728 108.800 -0.046 0.000 2.598 204 G HA2 -0.163 3.800 3.960 0.006 0.000 0.215 204 G HA3 -0.163 3.800 3.960 0.006 0.000 0.215 204 G C 0.528 175.448 174.900 0.033 0.000 1.131 204 G CA 0.516 45.614 45.100 -0.003 0.000 0.785 204 G HN 0.108 nan 8.290 nan 0.000 0.539 205 D N -1.184 119.224 120.400 0.014 0.000 2.957 205 D HA 0.161 4.804 4.640 0.006 0.000 0.352 205 D C 1.029 177.383 176.300 0.090 0.000 1.352 205 D CA -1.034 53.002 54.000 0.060 0.000 0.831 205 D CB -0.391 40.454 40.800 0.075 0.000 1.147 205 D HN 0.079 nan 8.370 nan 0.000 0.467 206 F N 0.933 120.898 119.950 0.025 0.000 2.154 206 F HA -0.178 4.352 4.527 0.006 0.000 0.301 206 F C 1.828 177.693 175.800 0.109 0.000 1.087 206 F CA 1.572 59.610 58.000 0.064 0.000 1.274 206 F CB 0.443 39.485 39.000 0.070 0.000 1.009 206 F HN 0.042 nan 8.300 nan 0.000 0.485 207 E N 0.434 120.543 120.200 -0.152 0.000 2.106 207 E HA -0.097 4.257 4.350 0.006 0.000 0.192 207 E C 2.221 178.775 176.600 -0.077 0.000 0.984 207 E CA 1.059 57.354 56.400 -0.175 0.000 0.806 207 E CB -0.443 29.242 29.700 -0.025 0.000 0.750 207 E HN 0.447 nan 8.360 nan 0.000 0.458 208 A N 0.304 123.141 122.820 0.028 0.000 2.084 208 A HA -0.185 4.139 4.320 0.006 0.000 0.221 208 A C 1.827 179.524 177.584 0.188 0.000 1.161 208 A CA 0.952 53.125 52.037 0.227 0.000 0.653 208 A CB -0.522 18.609 19.000 0.217 0.000 0.802 208 A HN 0.254 nan 8.150 nan 0.000 0.457 209 L N -0.716 120.492 121.223 -0.025 0.000 2.349 209 L HA -0.138 4.206 4.340 0.006 0.000 0.220 209 L C 2.782 179.659 176.870 0.012 0.000 1.130 209 L CA 1.394 56.208 54.840 -0.043 0.000 0.791 209 L CB -1.213 40.771 42.059 -0.125 0.000 0.918 209 L HN 0.445 nan 8.230 nan 0.000 0.444 210 A N -1.378 121.369 122.820 -0.123 0.000 2.024 210 A HA -0.199 4.124 4.320 0.006 0.000 0.220 210 A C 1.915 179.200 177.584 -0.499 0.000 1.164 210 A CA 1.357 53.214 52.037 -0.301 0.000 0.643 210 A CB -0.811 17.955 19.000 -0.390 0.000 0.806 210 A HN 0.377 nan 8.150 nan 0.000 0.451 211 F N -0.423 119.480 119.950 -0.079 0.000 2.748 211 F HA 0.000 4.531 4.527 0.006 0.000 0.299 211 F C 2.314 178.074 175.800 -0.066 0.000 1.154 211 F CA 0.805 58.684 58.000 -0.201 0.000 1.446 211 F CB 0.121 39.147 39.000 0.043 0.000 1.112 211 F HN 0.212 nan 8.300 nan 0.000 0.584 212 Q N -0.555 119.289 119.800 0.073 0.000 2.391 212 Q HA 0.269 4.612 4.340 0.006 0.000 0.211 212 Q C 2.156 178.213 176.000 0.094 0.000 0.908 212 Q CA 0.910 56.747 55.803 0.057 0.000 0.920 212 Q CB -0.150 28.443 28.738 -0.242 0.000 1.056 212 Q HN 0.364 nan 8.270 nan 0.000 0.523 213 A N -0.067 122.794 122.820 0.068 0.000 2.169 213 A HA 0.307 4.630 4.320 0.006 0.000 0.210 213 A C 1.832 179.285 177.584 -0.218 0.000 1.168 213 A CA 1.034 53.035 52.037 -0.060 0.000 0.813 213 A CB 0.055 18.999 19.000 -0.095 0.000 0.861 213 A HN 0.344 nan 8.150 nan 0.000 0.481 214 G N -1.518 107.163 108.800 -0.198 0.000 2.747 214 G HA2 0.361 4.324 3.960 0.006 0.000 0.202 214 G HA3 0.361 4.324 3.960 0.006 0.000 0.202 214 G C 0.040 174.937 174.900 -0.005 0.000 1.090 214 G CA -0.111 44.879 45.100 -0.183 0.000 0.779 214 G HN 0.183 nan 8.290 nan 0.000 0.535 215 F N 1.594 121.544 119.950 0.001 0.000 2.396 215 F HA 0.689 5.220 4.527 0.006 0.000 0.343 215 F C 0.833 176.617 175.800 -0.028 0.000 1.104 215 F CA -1.513 56.505 58.000 0.029 0.000 1.161 215 F CB 1.424 40.494 39.000 0.118 0.000 1.146 215 F HN 0.075 nan 8.300 nan 0.000 0.522 216 G N 1.643 110.544 108.800 0.168 0.000 2.685 216 G HA2 0.526 4.489 3.960 0.006 0.000 0.298 216 G HA3 0.526 4.489 3.960 0.006 0.000 0.298 216 G C -1.464 173.472 174.900 0.061 0.000 1.277 216 G CA -0.742 44.400 45.100 0.069 0.000 0.986 216 G HN 0.381 nan 8.290 nan 0.000 0.487 217 D N -0.993 119.463 120.400 0.093 0.000 2.268 217 D HA 0.715 5.358 4.640 0.006 0.000 0.249 217 D C 0.469 176.815 176.300 0.076 0.000 1.008 217 D CA 0.394 54.449 54.000 0.092 0.000 0.939 217 D CB 1.777 42.664 40.800 0.146 0.000 1.170 217 D HN 0.837 nan 8.370 nan 0.000 0.468 218 G N -1.309 107.533 108.800 0.071 0.000 2.340 218 G HA2 0.595 4.558 3.960 0.006 0.000 0.298 218 G HA3 0.595 4.558 3.960 0.006 0.000 0.298 218 G C -1.996 173.016 174.900 0.188 0.000 1.498 218 G CA -0.275 44.894 45.100 0.114 0.000 0.847 218 G HN 0.583 nan 8.290 nan 0.000 0.594 219 A N -0.840 122.174 122.820 0.324 0.000 2.486 219 A HA 1.014 5.337 4.320 0.006 0.000 0.300 219 A C 0.008 177.683 177.584 0.152 0.000 1.048 219 A CA 0.069 52.226 52.037 0.200 0.000 0.696 219 A CB 1.964 21.015 19.000 0.084 0.000 1.278 219 A HN 2.254 nan 8.150 nan 0.000 0.405 220 G N -0.346 108.462 108.800 0.013 0.000 2.571 220 G HA2 0.852 4.816 3.960 0.006 0.000 0.304 220 G HA3 0.852 4.816 3.960 0.006 0.000 0.304 220 G C -0.744 173.887 174.900 -0.448 0.000 1.314 220 G CA 0.041 45.019 45.100 -0.204 0.000 0.975 220 G HN 1.853 nan 8.290 nan 0.000 0.485 221 A N 0.085 122.646 122.820 -0.431 0.000 2.515 221 A HA 0.913 5.236 4.320 0.006 0.000 0.298 221 A C -0.530 176.874 177.584 -0.299 0.000 1.059 221 A CA -0.300 51.495 52.037 -0.404 0.000 0.698 221 A CB 1.784 20.621 19.000 -0.273 0.000 1.289 221 A HN 2.174 nan 8.150 nan 0.000 0.404 222 V N -1.239 118.520 119.914 -0.258 0.000 3.130 222 V HA 0.915 5.039 4.120 0.006 0.000 0.310 222 V C -0.823 175.162 176.094 -0.182 0.000 1.158 222 V CA -0.874 61.348 62.300 -0.130 0.000 1.029 222 V CB 1.485 33.313 31.823 0.008 0.000 1.057 222 V HN 0.849 nan 8.190 nan 0.000 0.436 223 V N 1.673 121.457 119.914 -0.216 0.000 2.459 223 V HA 0.688 4.811 4.120 0.006 0.000 0.295 223 V C -0.333 175.588 176.094 -0.289 0.000 1.029 223 V CA -0.406 61.664 62.300 -0.383 0.000 0.874 223 V CB 1.670 33.047 31.823 -0.743 0.000 0.985 223 V HN 0.789 nan 8.190 nan 0.000 0.438 224 V N 3.291 123.052 119.914 -0.255 0.000 2.604 224 V HA 0.977 5.100 4.120 0.006 0.000 0.305 224 V C 0.341 176.347 176.094 -0.147 0.000 1.043 224 V CA -0.144 62.067 62.300 -0.148 0.000 0.888 224 V CB 1.867 33.640 31.823 -0.083 0.000 0.995 224 V HN 1.055 nan 8.190 nan 0.000 0.429 225 G N 2.352 111.103 108.800 -0.083 0.000 2.755 225 G HA2 0.732 4.696 3.960 0.006 0.000 0.297 225 G HA3 0.732 4.696 3.960 0.006 0.000 0.297 225 G C -0.950 173.951 174.900 0.002 0.000 1.441 225 G CA 0.029 45.106 45.100 -0.039 0.000 0.964 225 G HN 1.032 nan 8.290 nan 0.000 0.540 226 A N 0.950 123.777 122.820 0.012 0.000 2.252 226 A HA 0.740 5.063 4.320 0.006 0.000 0.305 226 A C 0.198 177.806 177.584 0.039 0.000 1.097 226 A CA -0.027 52.025 52.037 0.024 0.000 0.849 226 A CB 0.279 19.289 19.000 0.017 0.000 1.142 226 A HN 1.111 nan 8.150 nan 0.000 0.499 227 D N -0.254 120.169 120.400 0.039 0.000 2.812 227 D HA -0.098 4.545 4.640 0.006 0.000 0.237 227 D C -2.237 174.095 176.300 0.053 0.000 1.162 227 D CA 1.008 55.033 54.000 0.041 0.000 0.740 227 D CB -1.621 39.202 40.800 0.038 0.000 1.000 227 D HN 0.443 nan 8.370 nan 0.000 0.416 228 P HA 0.085 nan 4.420 nan 0.000 0.271 228 P C 0.647 177.981 177.300 0.057 0.000 1.216 228 P CA -0.433 62.712 63.100 0.074 0.000 0.776 228 P CB 0.773 32.514 31.700 0.069 0.000 0.881 229 L N 1.734 122.994 121.223 0.061 0.000 2.477 229 L HA 0.078 4.422 4.340 0.006 0.000 0.272 229 L C 1.202 178.081 176.870 0.016 0.000 1.157 229 L CA -0.196 54.663 54.840 0.031 0.000 0.889 229 L CB -0.489 41.581 42.059 0.018 0.000 1.158 229 L HN 0.434 nan 8.230 nan 0.000 0.473 230 E N 3.143 123.348 120.200 0.008 0.000 2.868 230 E HA 0.054 4.407 4.350 0.006 0.000 0.246 230 E C 1.084 177.676 176.600 -0.012 0.000 0.962 230 E CA 1.174 57.573 56.400 -0.002 0.000 0.955 230 E CB 0.053 29.750 29.700 -0.004 0.000 0.903 230 E HN 0.734 nan 8.360 nan 0.000 0.524 231 G N 3.990 112.781 108.800 -0.016 0.000 2.221 231 G HA2 -0.252 3.711 3.960 0.006 0.000 0.265 231 G HA3 -0.252 3.711 3.960 0.006 0.000 0.265 231 G C 0.539 175.419 174.900 -0.033 0.000 1.041 231 G CA 0.566 45.650 45.100 -0.027 0.000 0.807 231 G HN 0.586 nan 8.290 nan 0.000 0.502 232 I N -1.869 118.684 120.570 -0.028 0.000 4.420 232 I HA 0.211 4.384 4.170 0.006 0.000 0.292 232 I C 0.736 176.831 176.117 -0.035 0.000 1.153 232 I CA -0.085 61.185 61.300 -0.049 0.000 1.315 232 I CB 0.474 38.434 38.000 -0.066 0.000 1.616 232 I HN 0.088 nan 8.210 nan 0.000 0.450 233 E N 3.841 124.050 120.200 0.015 0.000 2.113 233 E HA 0.298 4.651 4.350 0.006 0.000 0.273 233 E C -0.852 175.788 176.600 0.067 0.000 0.924 233 E CA -0.410 56.041 56.400 0.085 0.000 0.764 233 E CB 1.228 31.029 29.700 0.167 0.000 1.104 233 E HN 0.006 nan 8.360 nan 0.000 0.406 234 K N 4.314 124.753 120.400 0.064 0.000 2.414 234 K HA 0.328 4.651 4.320 0.006 0.000 0.251 234 K C -2.606 174.009 176.600 0.025 0.000 1.037 234 K CA -2.062 54.242 56.287 0.030 0.000 0.980 234 K CB 1.075 33.580 32.500 0.008 0.000 1.280 234 K HN 0.248 nan 8.250 nan 0.000 0.451 235 P HA 0.119 nan 4.420 nan 0.000 0.264 235 P C 0.604 177.862 177.300 -0.069 0.000 1.193 235 P CA -0.000 63.100 63.100 0.001 0.000 0.763 235 P CB 0.605 32.312 31.700 0.012 0.000 0.810 236 I N 1.531 122.036 120.570 -0.107 0.000 2.494 236 I HA -0.032 4.142 4.170 0.006 0.000 0.250 236 I C 0.197 175.977 176.117 -0.561 0.000 1.112 236 I CA 1.111 62.215 61.300 -0.327 0.000 1.438 236 I CB -0.087 37.747 38.000 -0.277 0.000 1.111 236 I HN 0.310 nan 8.210 nan 0.000 0.431 237 Y N -0.346 119.957 120.300 0.004 0.000 2.597 237 Y HA 0.436 4.989 4.550 0.005 0.000 0.340 237 Y C -0.519 175.396 175.900 0.026 0.000 1.097 237 Y CA -1.274 56.840 58.100 0.023 0.000 1.037 237 Y CB 1.152 39.654 38.460 0.070 0.000 1.305 237 Y HN -0.139 nan 8.280 nan 0.000 0.463 238 E N 1.972 122.297 120.200 0.208 0.000 2.202 238 E HA 0.553 4.907 4.350 0.006 0.000 0.272 238 E C -1.149 175.538 176.600 0.145 0.000 0.951 238 E CA -0.774 55.705 56.400 0.131 0.000 0.813 238 E CB 2.266 32.016 29.700 0.084 0.000 1.151 238 E HN 0.418 nan 8.360 nan 0.000 0.398 239 I N 2.370 123.004 120.570 0.107 0.000 2.306 239 I HA 0.165 4.338 4.170 0.006 0.000 0.288 239 I C 0.794 176.968 176.117 0.095 0.000 1.036 239 I CA -0.131 61.221 61.300 0.086 0.000 1.221 239 I CB 1.244 39.274 38.000 0.050 0.000 1.385 239 I HN 0.666 nan 8.210 nan 0.000 0.472 240 A N 5.394 128.292 122.820 0.130 0.000 1.984 240 A HA 0.611 4.934 4.320 0.006 0.000 0.214 240 A C 0.990 178.603 177.584 0.048 0.000 1.173 240 A CA 0.865 52.985 52.037 0.137 0.000 0.673 240 A CB 0.200 19.356 19.000 0.259 0.000 0.830 240 A HN 0.767 nan 8.150 nan 0.000 0.453 241 A N -2.239 120.594 122.820 0.021 0.000 2.597 241 A HA 0.721 5.044 4.320 0.006 0.000 0.292 241 A C -0.916 176.661 177.584 -0.013 0.000 1.057 241 A CA 0.087 52.119 52.037 -0.008 0.000 0.674 241 A CB 0.328 19.306 19.000 -0.036 0.000 1.278 241 A HN 1.747 nan 8.150 nan 0.000 0.416 242 A N 1.335 124.148 122.820 -0.013 0.000 2.517 242 A HA 0.857 5.180 4.320 0.006 0.000 0.297 242 A C -0.708 176.871 177.584 -0.007 0.000 1.050 242 A CA 0.133 52.163 52.037 -0.012 0.000 0.694 242 A CB 1.034 20.029 19.000 -0.009 0.000 1.277 242 A HN 2.313 nan 8.150 nan 0.000 0.400 243 M N 0.832 120.431 119.600 -0.003 0.000 2.603 243 M HA 0.620 5.103 4.480 0.006 0.000 0.275 243 M C -1.567 174.740 176.300 0.012 0.000 1.226 243 M CA -0.528 54.774 55.300 0.003 0.000 0.870 243 M CB 1.900 34.500 32.600 -0.001 0.000 1.716 243 M HN 0.727 nan 8.290 nan 0.000 0.482 244 Q N 1.104 120.913 119.800 0.015 0.000 2.345 244 Q HA 0.619 4.963 4.340 0.006 0.000 0.268 244 Q C -1.810 174.195 176.000 0.008 0.000 1.054 244 Q CA -0.307 55.507 55.803 0.018 0.000 0.835 244 Q CB 2.920 31.675 28.738 0.030 0.000 1.339 244 Q HN 0.857 nan 8.270 nan 0.000 0.447 245 E N 0.567 120.767 120.200 0.001 0.000 2.343 245 E HA 0.475 4.829 4.350 0.006 0.000 0.270 245 E C -1.677 174.912 176.600 -0.018 0.000 0.895 245 E CA -0.514 55.884 56.400 -0.004 0.000 0.767 245 E CB 2.457 32.157 29.700 0.000 0.000 1.248 245 E HN 0.495 nan 8.360 nan 0.000 0.440 246 T N 1.620 116.165 114.554 -0.015 0.000 2.812 246 T HA 0.331 4.685 4.350 0.006 0.000 0.282 246 T C -0.835 173.857 174.700 -0.014 0.000 0.990 246 T CA -0.572 61.516 62.100 -0.021 0.000 0.960 246 T CB 1.064 69.925 68.868 -0.012 0.000 0.948 246 T HN 0.212 nan 8.240 nan 0.000 0.438 247 V N 3.301 123.205 119.914 -0.018 0.000 2.555 247 V HA 0.429 4.552 4.120 0.006 0.000 0.286 247 V C 0.985 177.078 176.094 -0.001 0.000 1.044 247 V CA -0.845 61.447 62.300 -0.013 0.000 1.026 247 V CB 0.583 32.393 31.823 -0.022 0.000 0.981 247 V HN 1.094 nan 8.190 nan 0.000 0.480 248 A N 5.285 128.106 122.820 0.001 0.000 2.540 248 A HA 0.269 4.592 4.320 0.006 0.000 0.239 248 A C 0.886 178.477 177.584 0.013 0.000 1.061 248 A CA -0.212 51.830 52.037 0.008 0.000 0.758 248 A CB -0.220 18.783 19.000 0.006 0.000 0.991 248 A HN 1.078 nan 8.150 nan 0.000 0.502 249 E N 1.246 121.457 120.200 0.020 0.000 2.246 249 E HA -0.212 4.141 4.350 0.006 0.000 0.173 249 E C 0.221 176.840 176.600 0.033 0.000 1.532 249 E CA 1.078 57.493 56.400 0.026 0.000 0.672 249 E CB -2.430 27.283 29.700 0.021 0.000 1.078 249 E HN 1.291 nan 8.360 nan 0.000 0.338 250 S N -1.565 114.161 115.700 0.043 0.000 3.067 250 S HA -0.008 4.465 4.470 0.006 0.000 0.253 250 S C 1.358 176.013 174.600 0.091 0.000 0.942 250 S CA -0.085 58.149 58.200 0.057 0.000 1.197 250 S CB 0.499 63.720 63.200 0.036 0.000 1.143 250 S HN 0.279 nan 8.310 nan 0.000 0.638 251 Q N 2.167 122.025 119.800 0.098 0.000 2.135 251 Q HA -0.057 4.287 4.340 0.006 0.000 0.204 251 Q C 1.641 177.784 176.000 0.238 0.000 0.981 251 Q CA 2.259 58.149 55.803 0.145 0.000 0.856 251 Q CB -1.447 27.365 28.738 0.123 0.000 0.902 251 Q HN 0.582 nan 8.270 nan 0.000 0.425 252 G N 0.279 109.186 108.800 0.178 0.000 2.848 252 G HA2 0.190 4.154 3.960 0.006 0.000 0.208 252 G HA3 0.190 4.154 3.960 0.006 0.000 0.208 252 G C 1.411 176.499 174.900 0.312 0.000 1.152 252 G CA 0.507 45.713 45.100 0.177 0.000 0.789 252 G HN 0.543 nan 8.290 nan 0.000 0.531 253 A N -0.746 122.243 122.820 0.281 0.000 1.929 253 A HA 0.476 4.800 4.320 0.006 0.000 0.216 253 A C 0.818 178.595 177.584 0.322 0.000 1.176 253 A CA 1.317 53.501 52.037 0.245 0.000 0.628 253 A CB 0.150 19.232 19.000 0.138 0.000 0.816 253 A HN 0.842 nan 8.150 nan 0.000 0.444 254 V N -2.951 117.138 119.914 0.291 0.000 3.108 254 V HA 0.616 4.739 4.120 0.006 0.000 0.287 254 V C -0.286 175.665 176.094 -0.237 0.000 1.436 254 V CA 0.245 62.597 62.300 0.086 0.000 1.001 254 V CB 1.600 33.499 31.823 0.128 0.000 1.141 254 V HN 1.337 nan 8.190 nan 0.000 0.443 255 G N 2.748 111.074 108.800 -0.789 0.000 2.356 255 G HA2 0.799 4.762 3.960 0.006 0.000 0.281 255 G HA3 0.799 4.762 3.960 0.006 0.000 0.281 255 G C -0.229 174.240 174.900 -0.717 0.000 1.246 255 G CA 0.134 44.805 45.100 -0.715 0.000 0.889 255 G HN 2.115 nan 8.290 nan 0.000 0.486 256 G N -1.684 106.883 108.800 -0.388 0.000 2.328 256 G HA2 0.600 4.564 3.960 0.006 0.000 0.295 256 G HA3 0.600 4.564 3.960 0.006 0.000 0.295 256 G C -2.053 172.754 174.900 -0.155 0.000 1.413 256 G CA -0.676 44.315 45.100 -0.182 0.000 0.817 256 G HN 0.987 nan 8.290 nan 0.000 0.546 257 H N -0.615 118.666 119.070 0.353 0.000 2.717 257 H HA 0.566 5.125 4.556 0.006 0.000 0.366 257 H C -1.122 173.989 175.328 -0.362 0.000 1.132 257 H CA -0.691 55.411 56.048 0.091 0.000 1.180 257 H CB 2.452 32.238 29.762 0.041 0.000 1.678 257 H HN 0.459 nan 8.280 nan 0.000 0.537 258 L N 3.976 124.731 121.223 -0.779 0.000 2.262 258 L HA 0.352 4.696 4.340 0.006 0.000 0.288 258 L C -0.316 176.066 176.870 -0.813 0.000 1.035 258 L CA -0.202 53.868 54.840 -1.283 0.000 0.820 258 L CB -0.061 41.073 42.059 -1.541 0.000 1.204 258 L HN 0.505 nan 8.230 nan 0.000 0.424 259 R N 3.478 123.470 120.500 -0.846 0.000 3.018 259 R HA 0.593 4.937 4.340 0.006 0.000 0.243 259 R C 0.668 176.406 176.300 -0.936 0.000 1.315 259 R CA -0.240 55.292 56.100 -0.946 0.000 1.039 259 R CB 0.554 30.039 30.300 -1.359 0.000 1.315 259 R HN 0.533 nan 8.270 nan 0.000 0.492 260 A N 0.723 123.073 122.820 -0.782 0.000 2.125 260 A HA -0.128 4.195 4.320 0.006 0.000 0.219 260 A C 1.152 178.620 177.584 -0.193 0.000 1.156 260 A CA 1.471 53.240 52.037 -0.447 0.000 0.671 260 A CB -0.707 18.120 19.000 -0.288 0.000 0.794 260 A HN 0.517 nan 8.150 nan 0.000 0.459 261 F N -2.095 117.763 119.950 -0.154 0.000 2.660 261 F HA 0.526 5.056 4.527 0.006 0.000 0.302 261 F C 0.829 176.595 175.800 -0.056 0.000 1.103 261 F CA -1.065 56.881 58.000 -0.090 0.000 1.340 261 F CB -1.181 37.730 39.000 -0.148 0.000 1.048 261 F HN 0.442 nan 8.300 nan 0.000 0.551 262 G N -0.083 108.823 108.800 0.176 0.000 2.512 262 G HA2 -0.257 3.706 3.960 0.006 0.000 0.210 262 G HA3 -0.257 3.706 3.960 0.006 0.000 0.210 262 G C -1.113 173.797 174.900 0.017 0.000 1.295 262 G CA -0.783 44.421 45.100 0.173 0.000 0.934 262 G HN 0.340 nan 8.290 nan 0.000 0.554 263 W N 0.515 121.841 121.300 0.044 0.000 2.272 263 W HA 0.588 5.251 4.660 0.005 0.000 0.318 263 W C 0.774 177.084 176.519 -0.349 0.000 1.255 263 W CA 0.702 57.908 57.345 -0.231 0.000 1.200 263 W CB 1.765 30.960 29.460 -0.442 0.000 1.170 263 W HN 0.604 nan 8.180 nan 0.000 0.549 264 T N 4.017 118.521 114.554 -0.083 0.000 2.863 264 T HA 0.632 4.985 4.350 0.006 0.000 0.285 264 T C -1.241 173.217 174.700 -0.404 0.000 1.009 264 T CA -0.592 61.384 62.100 -0.207 0.000 0.989 264 T CB 0.335 69.238 68.868 0.058 0.000 1.004 264 T HN 0.096 nan 8.240 nan 0.000 0.455 265 F N 3.963 123.806 119.950 -0.179 0.000 2.538 265 F HA 0.689 5.219 4.527 0.005 0.000 0.325 265 F C -0.240 175.422 175.800 -0.229 0.000 1.066 265 F CA -0.955 56.761 58.000 -0.473 0.000 0.946 265 F CB 1.379 39.645 39.000 -1.224 0.000 1.199 265 F HN 0.632 nan 8.300 nan 0.000 0.473 266 Y N 0.539 120.939 120.300 0.165 0.000 2.634 266 Y HA 0.878 5.432 4.550 0.006 0.000 0.340 266 Y C -1.412 174.705 175.900 0.361 0.000 1.058 266 Y CA -2.598 55.608 58.100 0.176 0.000 1.081 266 Y CB 1.672 40.184 38.460 0.088 0.000 1.295 266 Y HN 0.518 nan 8.280 nan 0.000 0.487 267 F N -0.865 119.397 119.950 0.520 0.000 2.713 267 F HA 0.761 5.291 4.527 0.005 0.000 0.311 267 F C -2.408 173.557 175.800 0.274 0.000 1.141 267 F CA -1.838 56.379 58.000 0.361 0.000 0.939 267 F CB 1.105 40.258 39.000 0.255 0.000 1.325 267 F HN 0.585 nan 8.300 nan 0.000 0.453 268 L N 2.208 123.715 121.223 0.474 0.000 2.331 268 L HA 0.445 4.789 4.340 0.006 0.000 0.275 268 L C 0.704 177.792 176.870 0.363 0.000 1.022 268 L CA -0.997 54.032 54.840 0.315 0.000 0.812 268 L CB 1.497 43.672 42.059 0.194 0.000 1.257 268 L HN 0.676 nan 8.230 nan 0.000 0.435 269 N N 1.016 119.880 118.700 0.273 0.000 2.272 269 N HA -0.179 4.564 4.740 0.006 0.000 0.185 269 N C 1.305 176.876 175.510 0.102 0.000 1.014 269 N CA 0.980 54.151 53.050 0.201 0.000 0.870 269 N CB 0.020 38.597 38.487 0.150 0.000 0.975 269 N HN 0.596 nan 8.380 nan 0.000 0.433 270 Q N 0.143 119.994 119.800 0.086 0.000 2.365 270 Q HA 0.061 4.405 4.340 0.006 0.000 0.203 270 Q C 1.708 177.713 176.000 0.008 0.000 0.929 270 Q CA -0.053 55.770 55.803 0.034 0.000 0.948 270 Q CB -0.331 28.426 28.738 0.031 0.000 1.043 270 Q HN 0.233 nan 8.270 nan 0.000 0.505 271 L N 2.290 123.529 121.223 0.026 0.000 2.013 271 L HA -0.081 4.263 4.340 0.006 0.000 0.212 271 L C -0.880 175.925 176.870 -0.107 0.000 1.073 271 L CA 2.051 56.881 54.840 -0.016 0.000 0.753 271 L CB -1.397 40.675 42.059 0.021 0.000 0.890 271 L HN 0.059 nan 8.230 nan 0.000 0.432 272 P HA -0.182 nan 4.420 nan 0.000 0.216 272 P C 1.558 178.751 177.300 -0.179 0.000 1.153 272 P CA 2.200 65.191 63.100 -0.183 0.000 0.858 272 P CB -0.259 31.349 31.700 -0.153 0.000 0.789 273 A N -0.657 122.089 122.820 -0.122 0.000 1.873 273 A HA -0.158 4.165 4.320 0.006 0.000 0.215 273 A C 2.229 179.744 177.584 -0.114 0.000 1.186 273 A CA 1.433 53.404 52.037 -0.109 0.000 0.616 273 A CB -1.613 17.346 19.000 -0.068 0.000 0.823 273 A HN 0.109 nan 8.150 nan 0.000 0.442 274 I N -0.408 120.104 120.570 -0.096 0.000 2.264 274 I HA -0.276 3.898 4.170 0.006 0.000 0.248 274 I C 2.293 178.321 176.117 -0.149 0.000 1.111 274 I CA 1.294 62.538 61.300 -0.093 0.000 1.382 274 I CB -0.359 37.607 38.000 -0.057 0.000 1.060 274 I HN 0.315 nan 8.210 nan 0.000 0.418 275 I N 0.711 121.145 120.570 -0.227 0.000 2.133 275 I HA -0.262 3.912 4.170 0.006 0.000 0.238 275 I C 2.841 178.777 176.117 -0.303 0.000 1.074 275 I CA 1.440 62.531 61.300 -0.349 0.000 1.342 275 I CB -0.509 37.101 38.000 -0.651 0.000 1.053 275 I HN 0.151 nan 8.210 nan 0.000 0.404 276 A N 0.471 123.116 122.820 -0.291 0.000 1.908 276 A HA -0.259 4.065 4.320 0.006 0.000 0.218 276 A C 1.892 179.342 177.584 -0.223 0.000 1.181 276 A CA 2.250 54.124 52.037 -0.272 0.000 0.627 276 A CB -0.683 18.168 19.000 -0.250 0.000 0.818 276 A HN 0.409 nan 8.150 nan 0.000 0.445 277 D N -0.126 120.173 120.400 -0.168 0.000 2.269 277 D HA -0.061 4.582 4.640 0.006 0.000 0.208 277 D C 1.002 177.239 176.300 -0.104 0.000 0.963 277 D CA 0.715 54.641 54.000 -0.123 0.000 0.864 277 D CB -0.318 40.430 40.800 -0.086 0.000 0.936 277 D HN 0.501 nan 8.370 nan 0.000 0.505 278 N N 0.115 118.748 118.700 -0.112 0.000 2.230 278 N HA 0.111 4.855 4.740 0.006 0.000 0.202 278 N C 1.447 176.912 175.510 -0.075 0.000 1.119 278 N CA -0.021 52.983 53.050 -0.077 0.000 0.851 278 N CB 0.954 39.401 38.487 -0.065 0.000 0.990 278 N HN 0.214 nan 8.380 nan 0.000 0.497 279 L N -0.202 120.947 121.223 -0.123 0.000 2.307 279 L HA 0.139 4.482 4.340 0.006 0.000 0.211 279 L C 2.475 179.264 176.870 -0.136 0.000 1.099 279 L CA 0.425 55.191 54.840 -0.124 0.000 0.816 279 L CB -0.608 41.335 42.059 -0.194 0.000 0.952 279 L HN 0.063 nan 8.230 nan 0.000 0.455 280 G N 0.627 109.337 108.800 -0.150 0.000 2.777 280 G HA2 -0.312 3.651 3.960 0.006 0.000 0.217 280 G HA3 -0.312 3.651 3.960 0.006 0.000 0.217 280 G C 1.733 176.736 174.900 0.171 0.000 1.295 280 G CA 0.864 45.953 45.100 -0.018 0.000 0.800 280 G HN 0.209 nan 8.290 nan 0.000 0.637 281 R N -0.163 120.401 120.500 0.106 0.000 2.093 281 R HA 0.023 4.367 4.340 0.006 0.000 0.224 281 R C 2.985 179.340 176.300 0.090 0.000 1.101 281 R CA 0.991 57.157 56.100 0.109 0.000 0.979 281 R CB -0.534 29.804 30.300 0.064 0.000 0.877 281 R HN 0.436 nan 8.270 nan 0.000 0.441 282 S N 0.945 116.679 115.700 0.056 0.000 2.399 282 S HA -0.196 4.278 4.470 0.006 0.000 0.235 282 S C 1.795 176.439 174.600 0.073 0.000 1.063 282 S CA 1.446 59.672 58.200 0.045 0.000 1.070 282 S CB -0.076 63.137 63.200 0.022 0.000 0.904 282 S HN 0.290 nan 8.310 nan 0.000 0.456 283 L N 0.207 121.512 121.223 0.136 0.000 2.253 283 L HA 0.201 4.545 4.340 0.006 0.000 0.205 283 L C 2.611 179.619 176.870 0.231 0.000 1.078 283 L CA 0.960 55.920 54.840 0.200 0.000 0.805 283 L CB -0.464 41.777 42.059 0.303 0.000 0.963 283 L HN 0.380 nan 8.230 nan 0.000 0.459 284 E N 0.631 121.012 120.200 0.301 0.000 2.114 284 E HA -0.321 4.033 4.350 0.006 0.000 0.199 284 E C 2.273 178.882 176.600 0.015 0.000 1.008 284 E CA 1.575 58.057 56.400 0.136 0.000 0.810 284 E CB 0.111 29.880 29.700 0.115 0.000 0.739 284 E HN 0.233 nan 8.360 nan 0.000 0.456 285 R N -0.416 120.098 120.500 0.023 0.000 2.075 285 R HA -0.076 4.268 4.340 0.006 0.000 0.232 285 R C 2.282 178.550 176.300 -0.052 0.000 1.126 285 R CA 1.227 57.316 56.100 -0.019 0.000 0.963 285 R CB -0.243 30.052 30.300 -0.008 0.000 0.858 285 R HN 0.221 nan 8.270 nan 0.000 0.435 286 A N 0.527 123.319 122.820 -0.046 0.000 1.902 286 A HA -0.137 4.186 4.320 0.006 0.000 0.217 286 A C 2.048 179.537 177.584 -0.158 0.000 1.181 286 A CA 1.271 53.254 52.037 -0.089 0.000 0.623 286 A CB -0.441 18.518 19.000 -0.069 0.000 0.818 286 A HN 0.308 nan 8.150 nan 0.000 0.443 287 L N -1.292 119.846 121.223 -0.142 0.000 2.270 287 L HA 0.014 4.357 4.340 0.006 0.000 0.210 287 L C 2.989 179.716 176.870 -0.239 0.000 1.104 287 L CA 0.562 55.269 54.840 -0.221 0.000 0.804 287 L CB -0.527 41.435 42.059 -0.161 0.000 0.937 287 L HN 0.402 nan 8.230 nan 0.000 0.450 288 A N 1.542 124.256 122.820 -0.177 0.000 1.884 288 A HA -0.165 4.159 4.320 0.006 0.000 0.219 288 A C -0.014 177.468 177.584 -0.170 0.000 1.197 288 A CA 1.956 53.897 52.037 -0.161 0.000 0.637 288 A CB -1.997 16.933 19.000 -0.116 0.000 0.827 288 A HN 0.312 nan 8.150 nan 0.000 0.450 289 P HA -0.076 nan 4.420 nan 0.000 0.229 289 P C 0.887 178.051 177.300 -0.226 0.000 1.150 289 P CA 0.805 63.802 63.100 -0.171 0.000 0.765 289 P CB -0.156 31.449 31.700 -0.158 0.000 0.783 290 L N -2.290 118.732 121.223 -0.335 0.000 2.585 290 L HA 0.318 4.662 4.340 0.006 0.000 0.226 290 L C 1.688 178.418 176.870 -0.233 0.000 1.113 290 L CA 0.702 55.264 54.840 -0.463 0.000 0.876 290 L CB -0.533 40.886 42.059 -1.067 0.000 1.072 290 L HN 0.091 nan 8.230 nan 0.000 0.468 291 G N -0.135 108.567 108.800 -0.164 0.000 2.184 291 G HA2 -0.226 3.737 3.960 0.006 0.000 0.206 291 G HA3 -0.226 3.737 3.960 0.006 0.000 0.206 291 G C 0.244 175.090 174.900 -0.090 0.000 0.995 291 G CA -0.178 44.873 45.100 -0.082 0.000 0.651 291 G HN 0.028 nan 8.290 nan 0.000 0.511 292 V N 2.227 122.054 119.914 -0.145 0.000 2.529 292 V HA 0.345 4.469 4.120 0.006 0.000 0.292 292 V C 1.487 177.471 176.094 -0.183 0.000 1.028 292 V CA 0.334 62.546 62.300 -0.148 0.000 1.074 292 V CB 1.206 32.918 31.823 -0.185 0.000 0.958 292 V HN 0.362 nan 8.190 nan 0.000 0.481 293 R N 2.234 122.632 120.500 -0.169 0.000 2.287 293 R HA 0.323 4.666 4.340 0.006 0.000 0.197 293 R C 0.103 176.234 176.300 -0.281 0.000 0.900 293 R CA 0.159 56.144 56.100 -0.192 0.000 1.052 293 R CB 0.569 30.800 30.300 -0.115 0.000 1.117 293 R HN 0.645 nan 8.270 nan 0.000 0.568 294 E N -0.562 119.482 120.200 -0.260 0.000 2.314 294 E HA 0.117 4.470 4.350 0.006 0.000 0.272 294 E C 0.104 176.592 176.600 -0.186 0.000 0.884 294 E CA -0.552 55.685 56.400 -0.272 0.000 0.753 294 E CB 0.954 30.605 29.700 -0.082 0.000 1.213 294 E HN -0.058 nan 8.360 nan 0.000 0.432 295 W N 1.489 122.873 121.300 0.141 0.000 2.308 295 W HA -0.155 4.508 4.660 0.005 0.000 0.301 295 W C 1.540 178.270 176.519 0.351 0.000 1.220 295 W CA 0.482 57.996 57.345 0.281 0.000 1.240 295 W CB -0.129 29.458 29.460 0.213 0.000 1.142 295 W HN 0.396 nan 8.180 nan 0.000 0.521 296 N N 0.402 119.333 118.700 0.386 0.000 2.571 296 N HA -0.102 4.641 4.740 0.006 0.000 0.189 296 N C 0.445 176.104 175.510 0.249 0.000 1.154 296 N CA 0.984 54.224 53.050 0.318 0.000 0.907 296 N CB -0.313 38.293 38.487 0.198 0.000 0.977 296 N HN 0.279 nan 8.380 nan 0.000 0.449 297 D N 0.444 120.958 120.400 0.189 0.000 2.355 297 D HA -0.011 4.633 4.640 0.006 0.000 0.218 297 D C 0.891 177.273 176.300 0.137 0.000 1.004 297 D CA 0.320 54.397 54.000 0.128 0.000 0.880 297 D CB 0.569 41.407 40.800 0.063 0.000 0.911 297 D HN 0.123 nan 8.370 nan 0.000 0.528 298 V N -1.519 118.478 119.914 0.138 0.000 3.001 298 V HA 0.630 4.753 4.120 0.006 0.000 0.314 298 V C -0.173 175.885 176.094 -0.059 0.000 1.099 298 V CA -1.374 60.902 62.300 -0.039 0.000 0.989 298 V CB 1.467 33.117 31.823 -0.290 0.000 1.040 298 V HN -0.053 nan 8.190 nan 0.000 0.434 299 F N 0.628 120.508 119.950 -0.117 0.000 2.378 299 F HA 0.862 5.392 4.527 0.005 0.000 0.319 299 F C -0.839 174.754 175.800 -0.345 0.000 1.155 299 F CA -1.204 56.761 58.000 -0.059 0.000 1.157 299 F CB 0.580 39.602 39.000 0.037 0.000 1.252 299 F HN 0.562 nan 8.300 nan 0.000 0.550 300 W N 1.033 122.488 121.300 0.259 0.000 2.781 300 W HA 0.618 5.282 4.660 0.006 0.000 0.333 300 W C -1.741 174.859 176.519 0.135 0.000 1.047 300 W CA -1.034 56.379 57.345 0.114 0.000 1.236 300 W CB 2.093 31.592 29.460 0.064 0.000 1.394 300 W HN 0.352 nan 8.180 nan 0.000 0.466 301 V N 3.826 123.893 119.914 0.255 0.000 2.276 301 V HA 0.606 4.729 4.120 0.006 0.000 0.268 301 V C 0.081 176.247 176.094 0.120 0.000 1.032 301 V CA -0.858 61.534 62.300 0.154 0.000 0.810 301 V CB 0.223 32.074 31.823 0.047 0.000 1.060 301 V HN 0.602 nan 8.190 nan 0.000 0.446 302 A N 2.277 125.182 122.820 0.143 0.000 2.276 302 A HA 0.610 4.933 4.320 0.006 0.000 0.316 302 A C -0.119 177.469 177.584 0.007 0.000 1.229 302 A CA -0.509 51.593 52.037 0.109 0.000 0.851 302 A CB 0.104 19.185 19.000 0.135 0.000 1.165 302 A HN 0.944 nan 8.150 nan 0.000 0.513 303 H N 4.462 123.411 119.070 -0.201 0.000 3.125 303 H HA 0.128 4.688 4.556 0.006 0.000 0.310 303 H C -1.591 173.606 175.328 -0.218 0.000 0.980 303 H CA -0.324 55.529 56.048 -0.325 0.000 1.422 303 H CB 0.888 30.245 29.762 -0.675 0.000 1.432 303 H HN 0.377 nan 8.280 nan 0.000 0.577 304 P HA 0.050 nan 4.420 nan 0.000 0.216 304 P C 1.063 178.070 177.300 -0.489 0.000 1.156 304 P CA 1.857 64.673 63.100 -0.474 0.000 0.855 304 P CB 0.247 31.752 31.700 -0.326 0.000 0.786 305 G N 1.302 109.713 108.800 -0.649 0.000 5.353 305 G HA2 -0.228 3.735 3.960 0.006 0.000 0.283 305 G HA3 -0.228 3.735 3.960 0.006 0.000 0.283 305 G C 0.135 174.935 174.900 -0.168 0.000 1.457 305 G CA 0.472 45.517 45.100 -0.091 0.000 0.951 305 G HN 0.776 nan 8.290 nan 0.000 0.731 306 N N -2.018 116.435 118.700 -0.411 0.000 3.179 306 N HA 0.104 4.847 4.740 0.006 0.000 0.250 306 N C 0.683 175.792 175.510 -0.668 0.000 1.507 306 N CA -0.139 52.518 53.050 -0.655 0.000 0.883 306 N CB 0.417 38.758 38.487 -0.243 0.000 1.435 306 N HN 0.387 nan 8.380 nan 0.000 0.532 307 W N 0.796 121.696 121.300 -0.667 0.000 2.335 307 W HA -0.156 4.507 4.660 0.006 0.000 0.311 307 W C 1.993 178.362 176.519 -0.250 0.000 1.213 307 W CA 2.757 59.884 57.345 -0.363 0.000 1.274 307 W CB -0.416 28.989 29.460 -0.093 0.000 1.148 307 W HN 0.773 nan 8.180 nan 0.000 0.498 308 A N 0.497 123.302 122.820 -0.024 0.000 1.940 308 A HA -0.225 4.098 4.320 0.006 0.000 0.219 308 A C 1.961 179.428 177.584 -0.194 0.000 1.176 308 A CA 2.037 54.021 52.037 -0.089 0.000 0.631 308 A CB -1.037 17.919 19.000 -0.073 0.000 0.814 308 A HN 0.348 nan 8.150 nan 0.000 0.446 309 I N -0.376 120.052 120.570 -0.237 0.000 2.202 309 I HA -0.235 3.938 4.170 0.006 0.000 0.242 309 I C 2.266 178.212 176.117 -0.285 0.000 1.091 309 I CA 1.199 62.345 61.300 -0.257 0.000 1.368 309 I CB -0.302 37.568 38.000 -0.216 0.000 1.058 309 I HN 0.310 nan 8.210 nan 0.000 0.410 310 I N 0.654 121.017 120.570 -0.345 0.000 2.151 310 I HA -0.349 3.825 4.170 0.006 0.000 0.243 310 I C 2.088 177.969 176.117 -0.394 0.000 1.080 310 I CA 1.473 62.537 61.300 -0.393 0.000 1.339 310 I CB -0.632 37.040 38.000 -0.547 0.000 1.039 310 I HN 0.251 nan 8.210 nan 0.000 0.409 311 D N 1.095 121.248 120.400 -0.411 0.000 2.104 311 D HA -0.169 4.474 4.640 0.006 0.000 0.194 311 D C 2.282 178.437 176.300 -0.242 0.000 0.994 311 D CA 1.722 55.535 54.000 -0.312 0.000 0.830 311 D CB -0.290 40.373 40.800 -0.229 0.000 0.959 311 D HN 0.378 nan 8.370 nan 0.000 0.452 312 A N 0.563 123.245 122.820 -0.229 0.000 1.908 312 A HA -0.160 4.164 4.320 0.006 0.000 0.218 312 A C 2.401 179.835 177.584 -0.250 0.000 1.181 312 A CA 1.070 52.980 52.037 -0.210 0.000 0.627 312 A CB -0.738 18.140 19.000 -0.203 0.000 0.818 312 A HN 0.219 nan 8.150 nan 0.000 0.445 313 I N -0.798 119.596 120.570 -0.294 0.000 2.252 313 I HA -0.239 3.935 4.170 0.006 0.000 0.245 313 I C 2.570 178.459 176.117 -0.379 0.000 1.102 313 I CA 1.731 62.821 61.300 -0.351 0.000 1.385 313 I CB -0.311 37.477 38.000 -0.354 0.000 1.064 313 I HN 0.559 nan 8.210 nan 0.000 0.414 314 E N 1.409 121.406 120.200 -0.339 0.000 2.051 314 E HA -0.260 4.093 4.350 0.006 0.000 0.192 314 E C 2.264 178.730 176.600 -0.223 0.000 0.991 314 E CA 1.481 57.700 56.400 -0.301 0.000 0.799 314 E CB -0.059 29.480 29.700 -0.268 0.000 0.748 314 E HN 0.457 nan 8.360 nan 0.000 0.449 315 A N 1.261 123.967 122.820 -0.190 0.000 1.851 315 A HA -0.238 4.085 4.320 0.006 0.000 0.216 315 A C 2.156 179.660 177.584 -0.133 0.000 1.195 315 A CA 2.105 54.060 52.037 -0.136 0.000 0.622 315 A CB -0.622 18.308 19.000 -0.116 0.000 0.831 315 A HN 0.195 nan 8.150 nan 0.000 0.444 316 K N 0.062 120.359 120.400 -0.171 0.000 2.009 316 K HA -0.031 4.293 4.320 0.006 0.000 0.210 316 K C 1.560 178.049 176.600 -0.185 0.000 1.049 316 K CA 1.721 57.907 56.287 -0.168 0.000 0.929 316 K CB -0.540 31.836 32.500 -0.207 0.000 0.714 316 K HN 0.451 nan 8.250 nan 0.000 0.440 317 L N 0.577 121.618 121.223 -0.305 0.000 2.599 317 L HA 0.093 4.436 4.340 0.006 0.000 0.230 317 L C 0.076 176.908 176.870 -0.063 0.000 1.141 317 L CA 0.250 54.860 54.840 -0.383 0.000 0.877 317 L CB -0.381 41.217 42.059 -0.768 0.000 1.009 317 L HN 0.347 nan 8.230 nan 0.000 0.447 318 Q N 0.489 120.245 119.800 -0.074 0.000 2.468 318 Q HA -0.181 4.162 4.340 0.006 0.000 0.289 318 Q C -0.389 175.609 176.000 -0.003 0.000 1.299 318 Q CA 0.305 56.102 55.803 -0.011 0.000 0.838 318 Q CB -1.851 26.923 28.738 0.061 0.000 1.195 318 Q HN 0.482 nan 8.270 nan 0.000 0.456 319 L N 1.101 122.265 121.223 -0.098 0.000 2.416 319 L HA 0.192 4.535 4.340 0.006 0.000 0.272 319 L C 1.218 178.051 176.870 -0.062 0.000 1.161 319 L CA -0.043 54.735 54.840 -0.102 0.000 0.845 319 L CB 0.640 42.521 42.059 -0.296 0.000 1.119 319 L HN 0.252 nan 8.230 nan 0.000 0.464 320 S N 2.383 118.080 115.700 -0.005 0.000 2.579 320 S HA 0.170 4.644 4.470 0.006 0.000 0.275 320 S C -1.877 172.712 174.600 -0.017 0.000 1.345 320 S CA -1.090 57.111 58.200 0.003 0.000 1.031 320 S CB 0.809 64.031 63.200 0.037 0.000 0.892 320 S HN 0.441 nan 8.310 nan 0.000 0.529 321 P HA -0.053 nan 4.420 nan 0.000 0.226 321 P C 0.809 178.105 177.300 -0.006 0.000 1.153 321 P CA 0.968 64.052 63.100 -0.027 0.000 0.777 321 P CB -0.113 31.581 31.700 -0.010 0.000 0.794 322 D N -0.860 119.556 120.400 0.026 0.000 2.269 322 D HA -0.138 4.505 4.640 0.006 0.000 0.208 322 D C 1.464 177.810 176.300 0.078 0.000 0.963 322 D CA 1.046 55.077 54.000 0.052 0.000 0.864 322 D CB -0.511 40.328 40.800 0.064 0.000 0.936 322 D HN 0.002 nan 8.370 nan 0.000 0.505 323 K N 0.472 120.919 120.400 0.077 0.000 2.026 323 K HA 0.035 4.359 4.320 0.006 0.000 0.208 323 K C 2.078 178.746 176.600 0.114 0.000 1.048 323 K CA 0.705 57.078 56.287 0.143 0.000 0.929 323 K CB -0.328 32.211 32.500 0.066 0.000 0.713 323 K HN 0.338 nan 8.250 nan 0.000 0.439 324 L N 1.289 122.505 121.223 -0.012 0.000 2.640 324 L HA 0.096 4.440 4.340 0.006 0.000 0.230 324 L C 1.997 178.859 176.870 -0.014 0.000 1.123 324 L CA 0.059 54.880 54.840 -0.031 0.000 0.900 324 L CB -0.113 41.850 42.059 -0.159 0.000 1.146 324 L HN 0.085 nan 8.230 nan 0.000 0.484 325 S N -0.274 115.437 115.700 0.019 0.000 2.402 325 S HA -0.227 4.246 4.470 0.006 0.000 0.233 325 S C 2.090 176.764 174.600 0.125 0.000 1.030 325 S CA 1.907 60.140 58.200 0.056 0.000 1.003 325 S CB -0.740 62.496 63.200 0.060 0.000 0.813 325 S HN 0.586 nan 8.310 nan 0.000 0.477 326 T N -0.423 114.210 114.554 0.132 0.000 2.867 326 T HA 0.241 4.595 4.350 0.006 0.000 0.268 326 T C 1.982 176.808 174.700 0.209 0.000 1.057 326 T CA 0.981 63.191 62.100 0.183 0.000 1.136 326 T CB -0.798 68.168 68.868 0.163 0.000 0.874 326 T HN 0.586 nan 8.240 nan 0.000 0.466 327 A N 2.060 124.962 122.820 0.136 0.000 1.898 327 A HA 0.037 4.361 4.320 0.006 0.000 0.216 327 A C 2.616 180.286 177.584 0.144 0.000 1.181 327 A CA 1.015 53.112 52.037 0.101 0.000 0.620 327 A CB -0.545 18.457 19.000 0.003 0.000 0.819 327 A HN 0.490 nan 8.150 nan 0.000 0.442 328 R N -1.347 119.220 120.500 0.111 0.000 2.073 328 R HA -0.143 4.201 4.340 0.006 0.000 0.234 328 R C 2.316 178.843 176.300 0.378 0.000 1.134 328 R CA 1.410 57.634 56.100 0.206 0.000 0.952 328 R CB -0.740 29.601 30.300 0.069 0.000 0.850 328 R HN 0.803 nan 8.270 nan 0.000 0.433 329 H N 0.724 119.929 119.070 0.226 0.000 2.265 329 H HA -0.143 4.417 4.556 0.006 0.000 0.295 329 H C 1.988 177.469 175.328 0.254 0.000 1.084 329 H CA 2.217 58.396 56.048 0.218 0.000 1.261 329 H CB 0.068 29.940 29.762 0.183 0.000 1.360 329 H HN -0.013 nan 8.280 nan 0.000 0.487 330 V N 0.962 121.023 119.914 0.245 0.000 2.343 330 V HA -0.249 3.874 4.120 0.006 0.000 0.247 330 V C 2.501 178.761 176.094 0.277 0.000 1.051 330 V CA 1.933 64.423 62.300 0.316 0.000 1.036 330 V CB -0.981 31.043 31.823 0.335 0.000 0.654 330 V HN 0.342 nan 8.190 nan 0.000 0.451 331 F N 1.311 121.330 119.950 0.115 0.000 2.095 331 F HA -0.218 4.313 4.527 0.005 0.000 0.298 331 F C 2.464 178.307 175.800 0.071 0.000 1.104 331 F CA 2.346 60.400 58.000 0.089 0.000 1.232 331 F CB -0.688 38.375 39.000 0.105 0.000 0.987 331 F HN 0.081 nan 8.300 nan 0.000 0.475 332 T N -0.082 114.493 114.554 0.035 0.000 2.867 332 T HA -0.124 4.230 4.350 0.006 0.000 0.268 332 T C 1.614 176.163 174.700 -0.252 0.000 1.057 332 T CA 1.501 63.523 62.100 -0.130 0.000 1.136 332 T CB -0.136 68.765 68.868 0.055 0.000 0.874 332 T HN 0.257 nan 8.240 nan 0.000 0.466 333 E N -0.635 119.393 120.200 -0.286 0.000 2.452 333 E HA 0.118 4.472 4.350 0.006 0.000 0.197 333 E C 0.488 176.721 176.600 -0.611 0.000 1.022 333 E CA 0.563 56.675 56.400 -0.480 0.000 0.890 333 E CB 0.386 29.672 29.700 -0.690 0.000 0.918 333 E HN 0.628 nan 8.360 nan 0.000 0.496 334 Y N -0.956 119.270 120.300 -0.123 0.000 2.459 334 Y HA 0.315 4.869 4.550 0.007 0.000 0.271 334 Y C 1.191 176.978 175.900 -0.188 0.000 1.063 334 Y CA 0.218 58.270 58.100 -0.080 0.000 1.216 334 Y CB 0.938 39.314 38.460 -0.139 0.000 1.335 334 Y HN 0.050 nan 8.280 nan 0.000 0.550 335 G N 1.623 110.304 108.800 -0.199 0.000 2.681 335 G HA2 -0.296 3.667 3.960 0.006 0.000 0.220 335 G HA3 -0.296 3.667 3.960 0.006 0.000 0.220 335 G C -0.680 174.205 174.900 -0.026 0.000 1.353 335 G CA -0.343 44.548 45.100 -0.348 0.000 0.872 335 G HN 0.261 nan 8.290 nan 0.000 0.557 336 N N 0.496 119.303 118.700 0.177 0.000 2.415 336 N HA 0.430 5.173 4.740 0.006 0.000 0.246 336 N C 0.955 176.557 175.510 0.154 0.000 1.078 336 N CA -0.206 53.045 53.050 0.335 0.000 0.942 336 N CB 0.362 39.207 38.487 0.597 0.000 1.140 336 N HN 0.478 nan 8.380 nan 0.000 0.501 337 M N 2.535 122.136 119.600 0.003 0.000 2.637 337 M HA 0.059 4.542 4.480 0.006 0.000 0.286 337 M C 0.279 176.506 176.300 -0.122 0.000 1.246 337 M CA -0.244 54.990 55.300 -0.110 0.000 0.978 337 M CB -0.063 32.389 32.600 -0.246 0.000 1.417 337 M HN 0.516 nan 8.290 nan 0.000 0.487 338 Q N -0.626 119.097 119.800 -0.128 0.000 1.640 338 Q HA -0.328 4.016 4.340 0.006 0.000 0.401 338 Q C 1.527 177.467 176.000 -0.099 0.000 0.902 338 Q CA 2.341 58.041 55.803 -0.172 0.000 0.738 338 Q CB -1.539 26.968 28.738 -0.385 0.000 4.166 338 Q HN 0.587 nan 8.270 nan 0.000 0.686 339 S N -0.353 115.256 115.700 -0.151 0.000 2.392 339 S HA -0.238 4.236 4.470 0.006 0.000 0.232 339 S C 1.845 176.496 174.600 0.086 0.000 1.041 339 S CA 1.988 60.133 58.200 -0.092 0.000 1.026 339 S CB -0.757 62.391 63.200 -0.087 0.000 0.845 339 S HN 0.817 nan 8.310 nan 0.000 0.465 340 A N 1.586 124.476 122.820 0.116 0.000 2.019 340 A HA 0.005 4.328 4.320 0.006 0.000 0.219 340 A C 2.374 180.160 177.584 0.337 0.000 1.164 340 A CA 1.830 54.033 52.037 0.277 0.000 0.644 340 A CB -1.502 17.621 19.000 0.206 0.000 0.805 340 A HN 0.650 nan 8.150 nan 0.000 0.449 341 T N -0.720 113.923 114.554 0.148 0.000 2.788 341 T HA -0.138 4.216 4.350 0.006 0.000 0.268 341 T C 1.755 176.558 174.700 0.172 0.000 1.044 341 T CA 1.350 63.503 62.100 0.088 0.000 1.139 341 T CB -0.556 68.362 68.868 0.082 0.000 0.867 341 T HN 0.212 nan 8.240 nan 0.000 0.454 342 V N 0.400 120.371 119.914 0.096 0.000 2.720 342 V HA -0.145 3.979 4.120 0.006 0.000 0.256 342 V C 1.787 177.803 176.094 -0.130 0.000 1.082 342 V CA 1.383 63.642 62.300 -0.070 0.000 1.101 342 V CB -0.709 30.984 31.823 -0.216 0.000 0.693 342 V HN 0.553 nan 8.190 nan 0.000 0.479 343 Y N -1.266 119.132 120.300 0.163 0.000 2.286 343 Y HA -0.012 4.541 4.550 0.005 0.000 0.293 343 Y C 2.087 178.047 175.900 0.100 0.000 1.124 343 Y CA 1.748 59.913 58.100 0.109 0.000 1.178 343 Y CB -0.597 37.897 38.460 0.057 0.000 1.010 343 Y HN 0.293 nan 8.280 nan 0.000 0.536 344 F N -0.826 119.177 119.950 0.089 0.000 2.134 344 F HA -0.215 4.315 4.527 0.005 0.000 0.299 344 F C 2.319 178.157 175.800 0.063 0.000 1.097 344 F CA 1.113 59.115 58.000 0.003 0.000 1.264 344 F CB -1.186 37.719 39.000 -0.158 0.000 1.001 344 F HN -0.199 nan 8.300 nan 0.000 0.479 345 V N 0.011 120.081 119.914 0.261 0.000 2.295 345 V HA -0.367 3.756 4.120 0.006 0.000 0.246 345 V C 2.463 178.648 176.094 0.151 0.000 1.049 345 V CA 2.072 64.486 62.300 0.190 0.000 1.024 345 V CB -0.653 31.247 31.823 0.129 0.000 0.648 345 V HN 0.381 nan 8.190 nan 0.000 0.447 346 M N 0.224 119.888 119.600 0.107 0.000 2.080 346 M HA -0.246 4.237 4.480 0.006 0.000 0.260 346 M C 2.051 178.447 176.300 0.159 0.000 1.068 346 M CA 2.645 58.009 55.300 0.106 0.000 1.109 346 M CB -0.402 32.231 32.600 0.056 0.000 1.342 346 M HN 0.446 nan 8.290 nan 0.000 0.405 347 D N -0.057 120.421 120.400 0.130 0.000 2.104 347 D HA -0.250 4.393 4.640 0.006 0.000 0.194 347 D C 1.789 178.148 176.300 0.098 0.000 0.994 347 D CA 1.803 55.857 54.000 0.090 0.000 0.830 347 D CB -0.125 40.681 40.800 0.010 0.000 0.959 347 D HN 0.430 nan 8.370 nan 0.000 0.452 348 E N -0.503 119.779 120.200 0.137 0.000 2.118 348 E HA -0.152 4.201 4.350 0.006 0.000 0.195 348 E C 1.972 178.634 176.600 0.103 0.000 0.992 348 E CA 0.741 57.230 56.400 0.147 0.000 0.804 348 E CB -0.522 29.319 29.700 0.235 0.000 0.741 348 E HN 0.362 nan 8.360 nan 0.000 0.458 349 L N 0.929 122.221 121.223 0.115 0.000 2.027 349 L HA -0.089 4.254 4.340 0.006 0.000 0.206 349 L C 2.210 179.108 176.870 0.047 0.000 1.074 349 L CA 2.300 57.194 54.840 0.090 0.000 0.745 349 L CB -0.650 41.479 42.059 0.117 0.000 0.898 349 L HN 0.159 nan 8.230 nan 0.000 0.433 350 R N -0.623 119.914 120.500 0.062 0.000 2.189 350 R HA -0.079 4.264 4.340 0.006 0.000 0.223 350 R C 1.990 178.274 176.300 -0.027 0.000 1.092 350 R CA 1.383 57.465 56.100 -0.030 0.000 0.989 350 R CB -0.775 29.469 30.300 -0.092 0.000 0.876 350 R HN 0.279 nan 8.270 nan 0.000 0.457 351 K N 0.491 120.897 120.400 0.010 0.000 2.031 351 K HA 0.062 4.386 4.320 0.006 0.000 0.205 351 K C 2.260 178.867 176.600 0.012 0.000 1.049 351 K CA 1.291 57.585 56.287 0.012 0.000 0.939 351 K CB -0.048 32.470 32.500 0.030 0.000 0.717 351 K HN 0.115 nan 8.250 nan 0.000 0.438 352 R N 0.345 120.853 120.500 0.013 0.000 2.073 352 R HA -0.066 4.278 4.340 0.006 0.000 0.234 352 R C 2.415 178.721 176.300 0.011 0.000 1.134 352 R CA 1.593 57.697 56.100 0.007 0.000 0.952 352 R CB -0.214 30.089 30.300 0.005 0.000 0.850 352 R HN 0.084 nan 8.270 nan 0.000 0.433 353 S N 0.743 116.443 115.700 -0.000 0.000 2.374 353 S HA -0.237 4.237 4.470 0.006 0.000 0.227 353 S C 2.045 176.676 174.600 0.052 0.000 1.037 353 S CA 1.518 59.716 58.200 -0.003 0.000 1.024 353 S CB -0.269 62.895 63.200 -0.059 0.000 0.861 353 S HN 0.511 nan 8.310 nan 0.000 0.456 354 A N 0.811 123.657 122.820 0.043 0.000 1.898 354 A HA 0.007 4.331 4.320 0.006 0.000 0.216 354 A C 2.362 180.040 177.584 0.157 0.000 1.181 354 A CA 1.357 53.458 52.037 0.107 0.000 0.620 354 A CB -0.764 18.239 19.000 0.006 0.000 0.819 354 A HN 0.349 nan 8.150 nan 0.000 0.442 355 V N 0.205 120.161 119.914 0.069 0.000 2.379 355 V HA -0.189 3.935 4.120 0.006 0.000 0.245 355 V C 2.029 178.137 176.094 0.023 0.000 1.044 355 V CA 2.022 64.349 62.300 0.045 0.000 1.036 355 V CB -0.691 31.145 31.823 0.022 0.000 0.664 355 V HN 0.626 nan 8.190 nan 0.000 0.453 356 E N -0.062 120.146 120.200 0.013 0.000 2.502 356 E HA 0.183 4.536 4.350 0.006 0.000 0.194 356 E C 1.425 177.988 176.600 -0.063 0.000 1.062 356 E CA 0.490 56.880 56.400 -0.016 0.000 0.867 356 E CB -0.011 29.684 29.700 -0.007 0.000 0.888 356 E HN 0.639 nan 8.360 nan 0.000 0.510 357 G N 2.446 111.186 108.800 -0.099 0.000 2.221 357 G HA2 -0.281 3.683 3.960 0.006 0.000 0.265 357 G HA3 -0.281 3.683 3.960 0.006 0.000 0.265 357 G C 0.052 174.788 174.900 -0.273 0.000 1.041 357 G CA -0.108 44.758 45.100 -0.391 0.000 0.807 357 G HN 0.032 nan 8.290 nan 0.000 0.502 358 R N 0.118 120.608 120.500 -0.017 0.000 2.615 358 R HA 0.448 4.792 4.340 0.006 0.000 0.270 358 R C 1.809 178.176 176.300 0.113 0.000 1.081 358 R CA 0.271 56.387 56.100 0.027 0.000 1.154 358 R CB 0.807 31.116 30.300 0.015 0.000 1.063 358 R HN 0.558 nan 8.270 nan 0.000 0.519 359 S N -1.101 114.617 115.700 0.030 0.000 2.527 359 S HA -0.050 4.423 4.470 0.006 0.000 0.222 359 S C 0.930 175.492 174.600 -0.063 0.000 0.985 359 S CA 0.463 58.667 58.200 0.006 0.000 0.921 359 S CB -0.121 63.065 63.200 -0.023 0.000 0.772 359 S HN 0.767 nan 8.310 nan 0.000 0.529 360 T N -1.841 112.668 114.554 -0.076 0.000 2.864 360 T HA 0.482 4.835 4.350 0.006 0.000 0.299 360 T C 0.621 175.209 174.700 -0.187 0.000 1.166 360 T CA -0.058 61.955 62.100 -0.145 0.000 1.007 360 T CB 1.255 70.039 68.868 -0.140 0.000 1.219 360 T HN 0.097 nan 8.240 nan 0.000 0.506 361 T N -1.929 112.458 114.554 -0.278 0.000 3.163 361 T HA 0.243 4.597 4.350 0.006 0.000 0.260 361 T C 1.316 175.780 174.700 -0.394 0.000 1.156 361 T CA 0.452 62.336 62.100 -0.360 0.000 1.072 361 T CB -0.528 67.966 68.868 -0.622 0.000 0.937 361 T HN 1.054 nan 8.240 nan 0.000 0.528 362 G N 0.842 109.346 108.800 -0.494 0.000 4.547 362 G HA2 0.408 4.372 3.960 0.006 0.000 0.301 362 G HA3 0.408 4.372 3.960 0.006 0.000 0.301 362 G C -0.133 174.500 174.900 -0.446 0.000 1.240 362 G CA -0.371 44.083 45.100 -1.076 0.000 0.970 362 G HN 0.296 nan 8.290 nan 0.000 0.574 363 D N -0.671 119.605 120.400 -0.206 0.000 2.870 363 D HA -0.149 4.495 4.640 0.006 0.000 0.228 363 D C 1.676 177.974 176.300 -0.004 0.000 1.147 363 D CA 2.108 56.080 54.000 -0.048 0.000 0.757 363 D CB -1.170 39.646 40.800 0.028 0.000 1.091 363 D HN 1.297 nan 8.370 nan 0.000 0.429 364 G N -2.093 106.689 108.800 -0.031 0.000 2.217 364 G HA2 -0.280 3.684 3.960 0.006 0.000 0.246 364 G HA3 -0.280 3.684 3.960 0.006 0.000 0.246 364 G C 0.380 175.297 174.900 0.030 0.000 0.990 364 G CA 0.273 45.373 45.100 -0.000 0.000 0.627 364 G HN 0.550 nan 8.290 nan 0.000 0.522 365 L N 0.335 121.607 121.223 0.083 0.000 2.375 365 L HA 0.537 4.881 4.340 0.006 0.000 0.268 365 L C 1.654 178.627 176.870 0.171 0.000 1.058 365 L CA -0.114 54.828 54.840 0.171 0.000 0.803 365 L CB 1.500 43.741 42.059 0.303 0.000 1.212 365 L HN 0.290 nan 8.230 nan 0.000 0.451 366 Q N 1.292 121.139 119.800 0.078 0.000 2.134 366 Q HA -0.001 4.342 4.340 0.006 0.000 0.195 366 Q C -0.397 175.467 176.000 -0.226 0.000 0.958 366 Q CA 0.782 56.489 55.803 -0.160 0.000 0.840 366 Q CB 0.187 28.709 28.738 -0.360 0.000 0.918 366 Q HN 0.570 nan 8.270 nan 0.000 0.467 367 W N -0.484 120.858 121.300 0.069 0.000 2.578 367 W HA 0.682 5.345 4.660 0.005 0.000 0.346 367 W C 0.062 176.147 176.519 -0.724 0.000 1.075 367 W CA -0.312 56.925 57.345 -0.180 0.000 1.233 367 W CB 1.685 31.038 29.460 -0.178 0.000 1.358 367 W HN 0.192 nan 8.180 nan 0.000 0.574 368 G N -0.168 108.054 108.800 -0.963 0.000 2.684 368 G HA2 0.531 4.495 3.960 0.006 0.000 0.290 368 G HA3 0.531 4.495 3.960 0.006 0.000 0.290 368 G C -2.159 172.175 174.900 -0.943 0.000 1.425 368 G CA -0.881 43.154 45.100 -1.775 0.000 0.822 368 G HN 0.786 nan 8.290 nan 0.000 0.482 369 V N 0.581 119.971 119.914 -0.873 0.000 2.483 369 V HA 0.807 4.930 4.120 0.006 0.000 0.297 369 V C -0.794 175.134 176.094 -0.275 0.000 1.027 369 V CA -0.920 61.073 62.300 -0.512 0.000 0.855 369 V CB 1.073 32.590 31.823 -0.509 0.000 0.995 369 V HN 0.878 nan 8.190 nan 0.000 0.424 370 L N 6.271 127.389 121.223 -0.176 0.000 2.312 370 L HA 0.684 5.027 4.340 0.006 0.000 0.281 370 L C -1.241 175.604 176.870 -0.043 0.000 1.070 370 L CA -0.638 54.145 54.840 -0.095 0.000 0.805 370 L CB 1.478 43.453 42.059 -0.140 0.000 1.174 370 L HN 0.746 nan 8.230 nan 0.000 0.434 371 L N 4.748 125.972 121.223 0.002 0.000 2.441 371 L HA 0.706 5.050 4.340 0.006 0.000 0.270 371 L C -0.120 176.713 176.870 -0.062 0.000 0.973 371 L CA -0.049 54.827 54.840 0.059 0.000 0.842 371 L CB 1.505 43.690 42.059 0.210 0.000 1.239 371 L HN 0.620 nan 8.230 nan 0.000 0.406 372 G N 3.103 111.846 108.800 -0.094 0.000 2.473 372 G HA2 0.781 4.745 3.960 0.006 0.000 0.321 372 G HA3 0.781 4.745 3.960 0.006 0.000 0.321 372 G C -1.516 173.288 174.900 -0.160 0.000 1.200 372 G CA -0.463 44.460 45.100 -0.295 0.000 0.963 372 G HN 0.447 nan 8.290 nan 0.000 0.483 373 F N -1.084 118.845 119.950 -0.035 0.000 2.665 373 F HA 0.839 5.370 4.527 0.006 0.000 0.308 373 F C 0.095 175.869 175.800 -0.043 0.000 1.112 373 F CA -0.844 57.135 58.000 -0.035 0.000 0.972 373 F CB 1.521 40.511 39.000 -0.018 0.000 1.295 373 F HN 0.959 nan 8.300 nan 0.000 0.440 374 G N 0.205 109.085 108.800 0.134 0.000 2.619 374 G HA2 0.651 4.614 3.960 0.006 0.000 0.305 374 G HA3 0.651 4.614 3.960 0.006 0.000 0.305 374 G C -3.498 171.390 174.900 -0.020 0.000 1.330 374 G CA -1.902 43.270 45.100 0.119 0.000 0.789 374 G HN 0.394 nan 8.290 nan 0.000 0.487 375 P HA 0.242 nan 4.420 nan 0.000 0.261 375 P C 0.775 178.053 177.300 -0.037 0.000 1.165 375 P CA 1.913 65.019 63.100 0.010 0.000 0.759 375 P CB 0.958 32.681 31.700 0.038 0.000 0.772 376 G N 2.577 111.375 108.800 -0.004 0.000 4.444 376 G HA2 -0.100 3.863 3.960 0.006 0.000 0.158 376 G HA3 -0.100 3.863 3.960 0.006 0.000 0.158 376 G C -0.561 174.348 174.900 0.015 0.000 1.789 376 G CA -0.430 44.661 45.100 -0.016 0.000 0.886 376 G HN 0.557 nan 8.290 nan 0.000 0.284 377 L N 3.421 124.647 121.223 0.004 0.000 2.462 377 L HA 0.640 4.983 4.340 0.006 0.000 0.272 377 L C -0.034 176.787 176.870 -0.081 0.000 1.166 377 L CA 0.219 55.041 54.840 -0.029 0.000 0.880 377 L CB 1.112 43.159 42.059 -0.019 0.000 1.142 377 L HN 0.234 nan 8.230 nan 0.000 0.473 378 S N 6.350 121.940 115.700 -0.183 0.000 2.462 378 S HA 0.605 5.078 4.470 0.006 0.000 0.294 378 S C -0.299 174.193 174.600 -0.180 0.000 1.144 378 S CA -0.460 57.578 58.200 -0.271 0.000 1.088 378 S CB 0.968 63.784 63.200 -0.639 0.000 1.009 378 S HN 0.470 nan 8.310 nan 0.000 0.484 379 I N 2.939 123.468 120.570 -0.068 0.000 2.382 379 I HA 0.309 4.483 4.170 0.006 0.000 0.286 379 I C -0.210 175.931 176.117 0.041 0.000 1.002 379 I CA -0.536 60.784 61.300 0.034 0.000 1.135 379 I CB 1.272 39.296 38.000 0.040 0.000 1.288 379 I HN 0.420 nan 8.210 nan 0.000 0.448 380 E N 4.793 125.035 120.200 0.071 0.000 2.197 380 E HA 0.433 4.786 4.350 0.006 0.000 0.281 380 E C -0.714 175.909 176.600 0.038 0.000 0.995 380 E CA -0.317 56.114 56.400 0.052 0.000 0.808 380 E CB 2.247 31.979 29.700 0.054 0.000 1.093 380 E HN 0.402 nan 8.360 nan 0.000 0.394 381 T N 1.831 116.396 114.554 0.018 0.000 2.840 381 T HA 0.368 4.721 4.350 0.006 0.000 0.287 381 T C -0.606 174.080 174.700 -0.024 0.000 0.991 381 T CA -0.484 61.619 62.100 0.004 0.000 0.964 381 T CB 1.212 70.087 68.868 0.011 0.000 0.954 381 T HN 0.077 nan 8.240 nan 0.000 0.438 382 V N 4.279 124.164 119.914 -0.049 0.000 2.444 382 V HA 0.408 4.532 4.120 0.006 0.000 0.294 382 V C -0.094 175.945 176.094 -0.091 0.000 1.022 382 V CA -0.802 61.462 62.300 -0.059 0.000 0.850 382 V CB 1.904 33.689 31.823 -0.065 0.000 0.992 382 V HN 0.704 nan 8.190 nan 0.000 0.426 383 V N 7.029 126.901 119.914 -0.071 0.000 2.432 383 V HA 0.402 4.525 4.120 0.006 0.000 0.271 383 V C 0.109 176.198 176.094 -0.008 0.000 1.046 383 V CA -0.150 62.100 62.300 -0.083 0.000 0.945 383 V CB 1.115 32.894 31.823 -0.073 0.000 0.992 383 V HN 0.598 nan 8.190 nan 0.000 0.471 384 L N 5.002 126.192 121.223 -0.054 0.000 2.334 384 L HA 0.716 5.060 4.340 0.006 0.000 0.270 384 L C 0.023 177.006 176.870 0.190 0.000 1.018 384 L CA -0.823 54.050 54.840 0.055 0.000 0.811 384 L CB 1.855 43.898 42.059 -0.028 0.000 1.271 384 L HN 0.591 nan 8.230 nan 0.000 0.443 385 R N 0.496 121.122 120.500 0.209 0.000 2.599 385 R HA 0.483 4.827 4.340 0.006 0.000 0.295 385 R C -0.320 176.122 176.300 0.237 0.000 0.963 385 R CA -0.405 55.708 56.100 0.021 0.000 0.883 385 R CB 1.822 31.872 30.300 -0.417 0.000 1.171 385 R HN 0.798 nan 8.270 nan 0.000 0.450 386 S N 3.834 119.679 115.700 0.240 0.000 2.641 386 S HA 0.487 4.961 4.470 0.006 0.000 0.261 386 S C 0.074 174.620 174.600 -0.089 0.000 1.257 386 S CA -0.681 57.587 58.200 0.112 0.000 0.983 386 S CB 0.776 63.953 63.200 -0.038 0.000 0.990 386 S HN 0.503 nan 8.310 nan 0.000 0.572 387 M N 0.992 120.481 119.600 -0.184 0.000 2.518 387 M HA 0.516 4.999 4.480 0.006 0.000 0.300 387 M C -2.946 173.237 176.300 -0.194 0.000 1.175 387 M CA -2.438 52.759 55.300 -0.172 0.000 0.890 387 M CB 1.318 33.810 32.600 -0.180 0.000 1.710 387 M HN 0.404 nan 8.290 nan 0.000 0.453 388 P HA 0.286 nan 4.420 nan 0.000 0.271 388 P C -0.882 176.219 177.300 -0.332 0.000 1.216 388 P CA -0.126 62.806 63.100 -0.281 0.000 0.776 388 P CB 0.379 31.862 31.700 -0.362 0.000 0.881 389 L N 4.337 125.363 121.223 -0.328 0.000 2.272 389 L HA 0.305 4.648 4.340 0.006 0.000 0.289 389 L C 0.592 177.241 176.870 -0.370 0.000 1.032 389 L CA -0.494 54.147 54.840 -0.332 0.000 0.810 389 L CB 0.546 42.419 42.059 -0.309 0.000 1.205 389 L HN 0.399 nan 8.230 nan 0.000 0.422 390 H N 3.872 122.848 119.070 -0.157 0.000 2.724 390 H HA 0.176 4.735 4.556 0.005 0.000 0.278 390 H C 0.367 175.636 175.328 -0.097 0.000 1.159 390 H CA -0.366 55.653 56.048 -0.049 0.000 1.254 390 H CB 0.846 30.590 29.762 -0.030 0.000 1.412 390 H HN 0.605 nan 8.280 nan 0.000 0.488 391 H N 1.623 120.743 119.070 0.083 0.000 2.502 391 H HA -0.054 4.505 4.556 0.006 0.000 0.283 391 H C 0.411 175.561 175.328 -0.298 0.000 1.015 391 H CA 0.528 56.531 56.048 -0.075 0.000 1.298 391 H CB 0.486 30.168 29.762 -0.133 0.000 1.411 391 H HN 0.661 nan 8.280 nan 0.000 0.556 392 H N 1.459 120.474 119.070 -0.091 0.000 3.663 392 H HA 0.014 4.573 4.556 0.006 0.000 0.250 392 H C 0.106 175.351 175.328 -0.139 0.000 1.363 392 H CA -0.004 55.913 56.048 -0.219 0.000 1.259 392 H CB -1.121 28.599 29.762 -0.069 0.000 1.435 392 H HN 0.273 nan 8.280 nan 0.000 0.692 393 H N 0.000 119.122 119.070 0.087 0.000 2.539 393 H HA 0.000 4.559 4.556 0.006 0.000 0.296 393 H CA 0.000 56.070 56.048 0.036 0.000 1.023 393 H CB 0.000 29.773 29.762 0.019 0.000 1.292 393 H HN 0.000 nan 8.280 nan 0.000 0.496