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 1lyk_1_A DATA FIRST_RESID 8 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TVEALRAVGI DATA SEQUENCE NHGVSFGDLI QFATAVGMSN cPGSPRLEFL TGRSNSSQPS PPSLIPGPGN DATA SEQUENCE TVTAILDRMG DAGFSPDEVV DLLAAHSLAS QEGLNSAIFR SPLDSTPQVF DATA SEQUENCE DTQFYIETLL KGTTQPGPSL GFAEELSPFP GEFRMRSDAL LARDSRTAcR DATA SEQUENCE WQSMTSSNEV MGQRYRAAMA KMSVLGFDRN ALTDcSDVIP SAVSNNAAPV DATA SEQUENCE IPGGLTVDDI EVScPSEPFP EIATASGPLP SLAPAP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.624 174.600 0.040 0.000 1.055 8 S CA 0.000 58.225 58.200 0.041 0.000 1.107 8 S CB 0.000 63.225 63.200 0.042 0.000 0.593 9 V N -1.382 118.564 119.914 0.053 0.000 3.102 9 V HA 0.957 5.086 4.120 0.014 0.000 0.312 9 V C -0.828 175.294 176.094 0.046 0.000 1.135 9 V CA -0.584 61.744 62.300 0.046 0.000 1.022 9 V CB 1.834 33.688 31.823 0.052 0.000 1.056 9 V HN 1.071 nan 8.190 nan 0.000 0.436 10 T N 2.699 117.269 114.554 0.026 0.000 2.772 10 T HA 0.451 4.809 4.350 0.014 0.000 0.288 10 T C -0.032 174.667 174.700 -0.002 0.000 0.994 10 T CA -0.152 61.950 62.100 0.003 0.000 0.951 10 T CB 0.420 69.282 68.868 -0.011 0.000 0.933 10 T HN 1.026 nan 8.240 nan 0.000 0.447 11 c N 4.995 123.585 118.600 -0.016 0.000 2.705 11 c HA 0.158 4.736 4.570 0.014 0.000 0.382 11 c C -0.291 173.776 174.090 -0.039 0.000 1.322 11 c CA -1.183 55.141 56.329 -0.007 0.000 2.290 11 c CB 0.181 42.694 42.510 0.004 0.000 2.650 11 c HN 0.685 nan 8.230 nan 0.000 0.695 12 P HA -0.105 nan 4.420 nan 0.000 0.216 12 P C 1.472 178.747 177.300 -0.041 0.000 1.157 12 P CA 2.094 65.181 63.100 -0.022 0.000 0.880 12 P CB -0.072 31.624 31.700 -0.007 0.000 0.791 13 G N -2.311 106.452 108.800 -0.063 0.000 2.625 13 G HA2 0.132 4.100 3.960 0.014 0.000 0.214 13 G HA3 0.132 4.100 3.960 0.014 0.000 0.214 13 G C 1.157 175.991 174.900 -0.110 0.000 1.132 13 G CA 0.725 45.777 45.100 -0.080 0.000 0.782 13 G HN 0.487 nan 8.290 nan 0.000 0.538 14 G N -1.317 107.410 108.800 -0.121 0.000 2.213 14 G HA2 -0.229 3.740 3.960 0.014 0.000 0.226 14 G HA3 -0.229 3.740 3.960 0.014 0.000 0.226 14 G C 0.274 175.077 174.900 -0.162 0.000 0.992 14 G CA 0.071 45.104 45.100 -0.112 0.000 0.632 14 G HN 0.620 nan 8.290 nan 0.000 0.511 15 Q N 1.589 121.205 119.800 -0.306 0.000 2.314 15 Q HA 0.640 4.988 4.340 0.014 0.000 0.258 15 Q C 0.327 176.180 176.000 -0.245 0.000 0.954 15 Q CA 0.267 55.813 55.803 -0.428 0.000 0.890 15 Q CB 1.341 29.368 28.738 -1.184 0.000 1.210 15 Q HN 0.287 nan 8.270 nan 0.000 0.410 16 S N 1.167 116.817 115.700 -0.084 0.000 2.610 16 S HA 0.675 5.154 4.470 0.014 0.000 0.273 16 S C -0.095 174.595 174.600 0.149 0.000 1.274 16 S CA -0.677 57.540 58.200 0.027 0.000 1.023 16 S CB 1.438 64.657 63.200 0.032 0.000 0.962 16 S HN 0.648 nan 8.310 nan 0.000 0.523 17 T N -0.435 114.218 114.554 0.165 0.000 2.802 17 T HA 0.344 4.703 4.350 0.014 0.000 0.311 17 T C 0.771 175.550 174.700 0.132 0.000 1.405 17 T CA -0.239 61.991 62.100 0.215 0.000 1.016 17 T CB 0.898 69.974 68.868 0.346 0.000 1.352 17 T HN 0.514 nan 8.240 nan 0.000 0.498 18 S N 1.893 117.659 115.700 0.111 0.000 2.496 18 S HA 0.256 4.735 4.470 0.014 0.000 0.224 18 S C 0.582 175.221 174.600 0.065 0.000 0.996 18 S CA 0.022 58.265 58.200 0.072 0.000 0.927 18 S CB -0.162 63.070 63.200 0.053 0.000 0.774 18 S HN 0.611 nan 8.310 nan 0.000 0.524 19 N N 0.750 119.500 118.700 0.083 0.000 2.264 19 N HA 0.239 4.987 4.740 0.014 0.000 0.288 19 N C 0.288 175.855 175.510 0.095 0.000 1.094 19 N CA 0.300 53.393 53.050 0.070 0.000 0.817 19 N CB 2.266 40.783 38.487 0.050 0.000 1.604 19 N HN 0.241 nan 8.380 nan 0.000 0.473 20 S N 0.782 116.527 115.700 0.075 0.000 2.419 20 S HA -0.211 4.268 4.470 0.014 0.000 0.233 20 S C 1.386 176.038 174.600 0.088 0.000 1.016 20 S CA 0.931 59.178 58.200 0.079 0.000 0.974 20 S CB -0.172 63.058 63.200 0.050 0.000 0.786 20 S HN 0.659 nan 8.310 nan 0.000 0.492 21 Q N 0.306 120.157 119.800 0.084 0.000 2.488 21 Q HA 0.050 4.398 4.340 0.014 0.000 0.211 21 Q C 1.804 177.925 176.000 0.202 0.000 0.967 21 Q CA 0.949 56.814 55.803 0.103 0.000 0.926 21 Q CB -1.207 27.581 28.738 0.083 0.000 0.992 21 Q HN 0.691 nan 8.270 nan 0.000 0.506 22 c N -0.033 118.697 118.600 0.217 0.000 2.533 22 c HA 0.073 4.651 4.570 0.014 0.000 0.272 22 c C 2.826 177.088 174.090 0.287 0.000 1.371 22 c CA -0.360 56.163 56.329 0.323 0.000 1.758 22 c CB -1.002 41.630 42.510 0.203 0.000 1.972 22 c HN 0.648 nan 8.230 nan 0.000 0.522 23 c N 0.270 119.019 118.600 0.249 0.000 2.391 23 c HA -0.157 4.422 4.570 0.014 0.000 0.276 23 c C 2.792 176.985 174.090 0.171 0.000 1.217 23 c CA 1.660 58.169 56.329 0.300 0.000 1.766 23 c CB -1.494 41.125 42.510 0.182 0.000 2.046 23 c HN 0.547 nan 8.230 nan 0.000 0.475 24 V N -0.430 119.448 119.914 -0.060 0.000 2.469 24 V HA -0.239 3.889 4.120 0.014 0.000 0.251 24 V C 1.899 177.720 176.094 -0.455 0.000 1.064 24 V CA 2.072 64.199 62.300 -0.288 0.000 1.066 24 V CB -0.438 31.091 31.823 -0.490 0.000 0.667 24 V HN 0.793 nan 8.190 nan 0.000 0.461 25 W N -1.029 120.136 121.300 -0.225 0.000 2.425 25 W HA -0.020 4.647 4.660 0.012 0.000 0.277 25 W C 2.145 178.464 176.519 -0.334 0.000 1.231 25 W CA 0.734 57.761 57.345 -0.531 0.000 1.248 25 W CB -0.606 28.431 29.460 -0.705 0.000 1.117 25 W HN 0.249 nan 8.180 nan 0.000 0.568 26 F N 0.661 120.673 119.950 0.104 0.000 2.234 26 F HA -0.215 4.320 4.527 0.013 0.000 0.299 26 F C 2.040 177.880 175.800 0.065 0.000 1.087 26 F CA 1.269 59.341 58.000 0.120 0.000 1.340 26 F CB -0.398 38.657 39.000 0.093 0.000 1.031 26 F HN -0.166 nan 8.300 nan 0.000 0.500 27 D N -0.155 120.343 120.400 0.164 0.000 2.123 27 D HA -0.109 4.539 4.640 0.014 0.000 0.200 27 D C 2.510 178.780 176.300 -0.051 0.000 0.976 27 D CA 1.115 55.173 54.000 0.096 0.000 0.831 27 D CB -0.548 40.325 40.800 0.121 0.000 0.974 27 D HN 0.097 nan 8.370 nan 0.000 0.469 28 V N 1.546 121.290 119.914 -0.283 0.000 2.343 28 V HA -0.216 3.913 4.120 0.014 0.000 0.247 28 V C 2.530 178.669 176.094 0.074 0.000 1.051 28 V CA 1.024 63.073 62.300 -0.419 0.000 1.036 28 V CB -0.507 31.005 31.823 -0.518 0.000 0.654 28 V HN 0.118 nan 8.190 nan 0.000 0.451 29 L N 0.871 122.273 121.223 0.297 0.000 2.012 29 L HA -0.240 4.109 4.340 0.014 0.000 0.210 29 L C 2.324 179.323 176.870 0.216 0.000 1.073 29 L CA 2.592 57.654 54.840 0.370 0.000 0.748 29 L CB -1.016 41.260 42.059 0.361 0.000 0.891 29 L HN 0.513 nan 8.230 nan 0.000 0.431 30 D N -1.180 119.328 120.400 0.180 0.000 2.123 30 D HA -0.281 4.367 4.640 0.014 0.000 0.196 30 D C 1.682 178.060 176.300 0.131 0.000 0.992 30 D CA 1.667 55.754 54.000 0.146 0.000 0.833 30 D CB -0.043 40.839 40.800 0.136 0.000 0.954 30 D HN 0.538 nan 8.370 nan 0.000 0.455 31 D N 0.381 120.849 120.400 0.114 0.000 2.078 31 D HA -0.121 4.527 4.640 0.014 0.000 0.193 31 D C 2.619 178.992 176.300 0.121 0.000 0.990 31 D CA 0.749 54.818 54.000 0.115 0.000 0.827 31 D CB -0.473 40.393 40.800 0.110 0.000 0.975 31 D HN 0.284 nan 8.370 nan 0.000 0.451 32 L N 0.290 121.590 121.223 0.127 0.000 2.042 32 L HA -0.205 4.143 4.340 0.014 0.000 0.210 32 L C 2.750 179.769 176.870 0.248 0.000 1.076 32 L CA 1.092 56.024 54.840 0.153 0.000 0.749 32 L CB -0.475 41.694 42.059 0.183 0.000 0.893 32 L HN 0.119 nan 8.230 nan 0.000 0.432 33 Q N -0.570 119.393 119.800 0.272 0.000 2.084 33 Q HA -0.159 4.189 4.340 0.014 0.000 0.202 33 Q C 2.248 178.361 176.000 0.188 0.000 0.978 33 Q CA 2.117 58.082 55.803 0.269 0.000 0.844 33 Q CB -0.641 28.200 28.738 0.173 0.000 0.898 33 Q HN 0.510 nan 8.270 nan 0.000 0.426 34 T N 1.941 116.579 114.554 0.140 0.000 2.701 34 T HA -0.070 4.289 4.350 0.014 0.000 0.263 34 T C 1.598 176.352 174.700 0.091 0.000 1.040 34 T CA 1.401 63.563 62.100 0.103 0.000 1.147 34 T CB -0.049 68.873 68.868 0.090 0.000 0.865 34 T HN 0.286 nan 8.240 nan 0.000 0.426 35 N N 0.054 118.812 118.700 0.097 0.000 2.418 35 N HA 0.128 4.877 4.740 0.014 0.000 0.199 35 N C 1.730 177.279 175.510 0.065 0.000 1.044 35 N CA 0.443 53.541 53.050 0.080 0.000 0.943 35 N CB -0.736 37.803 38.487 0.088 0.000 1.154 35 N HN 0.243 nan 8.380 nan 0.000 0.467 36 F N 1.438 121.314 119.950 -0.123 0.000 2.087 36 F HA -0.228 4.318 4.527 0.031 0.000 0.299 36 F C 1.591 177.190 175.800 -0.335 0.000 1.100 36 F CA 1.635 59.464 58.000 -0.286 0.000 1.226 36 F CB -0.160 38.555 39.000 -0.475 0.000 0.983 36 F HN 0.094 nan 8.300 nan 0.000 0.479 37 Y N 0.277 120.592 120.300 0.025 0.000 2.466 37 Y HA 0.085 4.638 4.550 0.006 0.000 0.272 37 Y C 0.621 176.483 175.900 -0.063 0.000 1.169 37 Y CA -0.163 57.889 58.100 -0.081 0.000 1.285 37 Y CB -0.305 38.158 38.460 0.006 0.000 1.078 37 Y HN 0.108 nan 8.280 nan 0.000 0.523 38 Q N 0.169 120.004 119.800 0.058 0.000 2.434 38 Q HA -0.255 4.093 4.340 0.014 0.000 0.299 38 Q C 0.894 176.927 176.000 0.055 0.000 1.286 38 Q CA 0.897 56.723 55.803 0.039 0.000 0.872 38 Q CB -2.028 26.710 28.738 -0.001 0.000 1.193 38 Q HN 0.821 nan 8.270 nan 0.000 0.466 39 G N -1.003 107.846 108.800 0.082 0.000 2.237 39 G HA2 -0.148 3.820 3.960 0.014 0.000 0.153 39 G HA3 -0.148 3.820 3.960 0.014 0.000 0.153 39 G C 0.128 175.063 174.900 0.059 0.000 1.039 39 G CA -0.154 44.984 45.100 0.063 0.000 0.719 39 G HN 0.745 nan 8.290 nan 0.000 0.491 40 S N -1.468 114.288 115.700 0.093 0.000 3.682 40 S HA -0.183 4.295 4.470 0.014 0.000 0.354 40 S C 0.668 175.254 174.600 -0.023 0.000 1.034 40 S CA 1.911 60.130 58.200 0.033 0.000 1.084 40 S CB -0.840 62.365 63.200 0.008 0.000 0.903 40 S HN 1.045 nan 8.310 nan 0.000 0.470 41 K N -0.014 120.389 120.400 0.005 0.000 2.095 41 K HA 0.558 4.887 4.320 0.014 0.000 0.252 41 K C 0.266 176.818 176.600 -0.080 0.000 0.977 41 K CA -0.589 55.682 56.287 -0.026 0.000 0.900 41 K CB 1.319 33.821 32.500 0.003 0.000 1.060 41 K HN 0.313 nan 8.250 nan 0.000 0.449 42 c N 3.308 121.861 118.600 -0.077 0.000 2.503 42 c HA 0.304 4.883 4.570 0.014 0.000 0.356 42 c C -0.355 173.701 174.090 -0.055 0.000 1.168 42 c CA -0.173 56.100 56.329 -0.094 0.000 1.655 42 c CB -1.809 40.648 42.510 -0.089 0.000 1.660 42 c HN 0.736 nan 8.230 nan 0.000 0.484 43 E N 0.428 120.605 120.200 -0.039 0.000 2.573 43 E HA 0.261 4.619 4.350 0.014 0.000 0.218 43 E C 0.954 177.529 176.600 -0.041 0.000 0.777 43 E CA -0.474 55.903 56.400 -0.037 0.000 0.970 43 E CB 0.547 30.228 29.700 -0.031 0.000 1.666 43 E HN 0.215 nan 8.360 nan 0.000 0.384 44 S N 0.507 116.174 115.700 -0.054 0.000 2.390 44 S HA -0.152 4.327 4.470 0.014 0.000 0.234 44 S C -0.988 173.577 174.600 -0.060 0.000 1.063 44 S CA 2.323 60.485 58.200 -0.063 0.000 1.108 44 S CB -1.150 62.013 63.200 -0.061 0.000 0.975 44 S HN 0.240 nan 8.310 nan 0.000 0.442 45 P HA -0.085 nan 4.420 nan 0.000 0.217 45 P C 1.518 178.851 177.300 0.055 0.000 1.151 45 P CA 1.125 64.095 63.100 -0.217 0.000 0.849 45 P CB -0.113 31.281 31.700 -0.509 0.000 0.787 46 V N -0.333 119.666 119.914 0.141 0.000 2.379 46 V HA -0.196 3.933 4.120 0.014 0.000 0.245 46 V C 2.423 178.568 176.094 0.085 0.000 1.044 46 V CA 1.685 64.083 62.300 0.163 0.000 1.036 46 V CB -0.960 30.849 31.823 -0.022 0.000 0.664 46 V HN 0.085 nan 8.190 nan 0.000 0.453 47 R N 0.210 120.724 120.500 0.023 0.000 2.096 47 R HA -0.112 4.236 4.340 0.014 0.000 0.235 47 R C 2.383 178.690 176.300 0.012 0.000 1.127 47 R CA 1.019 57.117 56.100 -0.003 0.000 0.968 47 R CB -0.367 29.904 30.300 -0.048 0.000 0.861 47 R HN 0.419 nan 8.270 nan 0.000 0.440 48 K N 0.823 121.238 120.400 0.024 0.000 2.025 48 K HA -0.075 4.253 4.320 0.014 0.000 0.207 48 K C 2.092 178.738 176.600 0.077 0.000 1.049 48 K CA 0.728 57.036 56.287 0.035 0.000 0.933 48 K CB -0.339 32.187 32.500 0.044 0.000 0.714 48 K HN 0.141 nan 8.250 nan 0.000 0.438 49 I N 1.653 122.318 120.570 0.158 0.000 2.264 49 I HA -0.228 3.950 4.170 0.014 0.000 0.248 49 I C 2.195 178.382 176.117 0.118 0.000 1.111 49 I CA 1.055 62.467 61.300 0.186 0.000 1.382 49 I CB -0.509 37.687 38.000 0.327 0.000 1.060 49 I HN 0.130 nan 8.210 nan 0.000 0.418 50 L N -0.293 120.989 121.223 0.099 0.000 2.131 50 L HA -0.211 4.138 4.340 0.014 0.000 0.210 50 L C 2.685 179.608 176.870 0.088 0.000 1.092 50 L CA 1.035 55.929 54.840 0.090 0.000 0.759 50 L CB -0.390 41.711 42.059 0.071 0.000 0.903 50 L HN 0.185 nan 8.230 nan 0.000 0.435 51 R N -0.191 120.322 120.500 0.021 0.000 2.073 51 R HA -0.072 4.277 4.340 0.014 0.000 0.229 51 R C 2.270 178.457 176.300 -0.187 0.000 1.120 51 R CA 1.141 57.177 56.100 -0.106 0.000 0.967 51 R CB -0.140 30.047 30.300 -0.189 0.000 0.862 51 R HN 0.301 nan 8.270 nan 0.000 0.436 52 I N -0.121 120.414 120.570 -0.059 0.000 2.179 52 I HA -0.272 3.907 4.170 0.014 0.000 0.242 52 I C 2.424 178.592 176.117 0.085 0.000 1.088 52 I CA 1.061 62.364 61.300 0.005 0.000 1.357 52 I CB -0.339 37.681 38.000 0.035 0.000 1.051 52 I HN 0.067 nan 8.210 nan 0.000 0.409 53 V N 0.851 120.834 119.914 0.115 0.000 2.407 53 V HA -0.327 3.801 4.120 0.014 0.000 0.248 53 V C 2.229 178.460 176.094 0.228 0.000 1.055 53 V CA 1.963 64.353 62.300 0.150 0.000 1.049 53 V CB -0.332 31.568 31.823 0.127 0.000 0.662 53 V HN 0.439 nan 8.190 nan 0.000 0.455 54 F N 0.275 120.284 119.950 0.099 0.000 2.128 54 F HA -0.171 4.364 4.527 0.012 0.000 0.295 54 F C 2.345 178.314 175.800 0.281 0.000 1.100 54 F CA 2.070 60.165 58.000 0.159 0.000 1.260 54 F CB -0.324 38.773 39.000 0.161 0.000 1.009 54 F HN 0.317 nan 8.300 nan 0.000 0.476 55 H N -1.318 117.667 119.070 -0.140 0.000 2.457 55 H HA -0.163 4.403 4.556 0.017 0.000 0.294 55 H C 1.439 176.727 175.328 -0.068 0.000 1.064 55 H CA 0.927 56.846 56.048 -0.215 0.000 1.330 55 H CB -0.067 29.658 29.762 -0.062 0.000 1.395 55 H HN 0.375 nan 8.280 nan 0.000 0.541 56 D N 0.717 121.201 120.400 0.140 0.000 2.103 56 D HA -0.068 4.580 4.640 0.014 0.000 0.199 56 D C 2.339 178.722 176.300 0.139 0.000 0.978 56 D CA 1.157 55.238 54.000 0.134 0.000 0.829 56 D CB -0.073 40.809 40.800 0.137 0.000 0.981 56 D HN 0.268 nan 8.370 nan 0.000 0.464 57 A N 0.090 122.999 122.820 0.148 0.000 1.897 57 A HA -0.036 4.292 4.320 0.014 0.000 0.215 57 A C 2.166 179.854 177.584 0.173 0.000 1.181 57 A CA 0.848 52.987 52.037 0.170 0.000 0.620 57 A CB -0.758 18.364 19.000 0.203 0.000 0.821 57 A HN 0.351 nan 8.150 nan 0.000 0.443 58 I N 0.578 121.217 120.570 0.115 0.000 3.241 58 I HA -0.024 4.155 4.170 0.014 0.000 0.280 58 I C 1.490 177.671 176.117 0.107 0.000 1.320 58 I CA 0.402 61.773 61.300 0.118 0.000 1.413 58 I CB -0.409 37.542 38.000 -0.082 0.000 1.060 58 I HN 0.180 nan 8.210 nan 0.000 0.500 59 G N 0.647 109.512 108.800 0.108 0.000 3.213 59 G HA2 0.242 4.210 3.960 0.014 0.000 0.263 59 G HA3 0.242 4.210 3.960 0.014 0.000 0.263 59 G C -0.743 174.241 174.900 0.141 0.000 0.829 59 G CA -0.109 45.048 45.100 0.096 0.000 1.983 59 G HN 0.171 nan 8.290 nan 0.000 0.616 60 F N 1.186 121.101 119.950 -0.057 0.000 2.604 60 F HA 0.627 5.163 4.527 0.014 0.000 0.316 60 F C -0.757 174.991 175.800 -0.086 0.000 1.136 60 F CA -1.254 56.688 58.000 -0.097 0.000 0.989 60 F CB 2.404 41.379 39.000 -0.040 0.000 1.258 60 F HN 0.072 nan 8.300 nan 0.000 0.451 61 S N 7.534 122.823 115.700 -0.685 0.000 2.511 61 S HA 0.401 4.879 4.470 0.014 0.000 0.233 61 S C -2.528 171.751 174.600 -0.535 0.000 1.104 61 S CA -0.967 56.943 58.200 -0.484 0.000 1.129 61 S CB 1.260 64.306 63.200 -0.256 0.000 1.159 61 S HN 0.419 nan 8.310 nan 0.000 0.451 62 P HA -0.065 nan 4.420 nan 0.000 0.217 62 P C 1.486 178.659 177.300 -0.213 0.000 1.148 62 P CA 1.509 64.392 63.100 -0.362 0.000 0.828 62 P CB 0.172 31.730 31.700 -0.236 0.000 0.783 63 A N -0.943 121.776 122.820 -0.169 0.000 1.930 63 A HA -0.151 4.177 4.320 0.014 0.000 0.217 63 A C 2.212 179.730 177.584 -0.109 0.000 1.175 63 A CA 1.194 53.165 52.037 -0.109 0.000 0.627 63 A CB -1.546 17.408 19.000 -0.078 0.000 0.815 63 A HN 0.132 nan 8.150 nan 0.000 0.443 64 L N -0.705 120.433 121.223 -0.143 0.000 2.056 64 L HA -0.148 4.201 4.340 0.014 0.000 0.207 64 L C 2.739 179.544 176.870 -0.109 0.000 1.078 64 L CA 1.857 56.624 54.840 -0.122 0.000 0.749 64 L CB -0.595 41.372 42.059 -0.152 0.000 0.901 64 L HN 0.385 nan 8.230 nan 0.000 0.433 65 T N -0.182 114.282 114.554 -0.150 0.000 2.720 65 T HA -0.204 4.155 4.350 0.014 0.000 0.268 65 T C 1.867 176.525 174.700 -0.070 0.000 1.037 65 T CA 1.326 63.359 62.100 -0.111 0.000 1.144 65 T CB -0.231 68.546 68.868 -0.151 0.000 0.864 65 T HN 0.482 nan 8.240 nan 0.000 0.444 66 A N 1.280 124.054 122.820 -0.076 0.000 1.972 66 A HA 0.251 4.580 4.320 0.014 0.000 0.219 66 A C 2.354 179.916 177.584 -0.037 0.000 1.169 66 A CA 1.474 53.480 52.037 -0.051 0.000 0.635 66 A CB -0.735 18.234 19.000 -0.051 0.000 0.810 66 A HN 0.502 nan 8.150 nan 0.000 0.446 67 A N -1.373 121.422 122.820 -0.041 0.000 2.276 67 A HA 0.419 4.748 4.320 0.014 0.000 0.212 67 A C 1.611 179.183 177.584 -0.019 0.000 1.230 67 A CA 1.025 53.045 52.037 -0.029 0.000 0.844 67 A CB -1.239 17.742 19.000 -0.032 0.000 0.860 67 A HN 1.882 nan 8.150 nan 0.000 0.486 68 G N -1.277 107.512 108.800 -0.017 0.000 2.147 68 G HA2 -0.200 3.768 3.960 0.014 0.000 0.244 68 G HA3 -0.200 3.768 3.960 0.014 0.000 0.244 68 G C -0.067 174.838 174.900 0.009 0.000 1.005 68 G CA 0.413 45.510 45.100 -0.004 0.000 0.713 68 G HN 0.544 nan 8.290 nan 0.000 0.515 69 Q N -1.360 118.445 119.800 0.007 0.000 2.445 69 Q HA 0.633 4.981 4.340 0.014 0.000 0.281 69 Q C -0.396 175.652 176.000 0.079 0.000 1.101 69 Q CA -1.173 54.654 55.803 0.039 0.000 0.833 69 Q CB 1.270 30.017 28.738 0.015 0.000 1.416 69 Q HN 0.337 nan 8.270 nan 0.000 0.451 70 F N 0.760 120.685 119.950 -0.042 0.000 2.472 70 F HA 0.358 4.894 4.527 0.014 0.000 0.364 70 F C 1.044 176.809 175.800 -0.058 0.000 1.090 70 F CA -0.137 57.837 58.000 -0.044 0.000 1.188 70 F CB 0.716 39.699 39.000 -0.028 0.000 1.105 70 F HN 0.622 nan 8.300 nan 0.000 0.536 71 G N 3.275 111.733 108.800 -0.570 0.000 3.042 71 G HA2 0.413 4.381 3.960 0.014 0.000 0.212 71 G HA3 0.413 4.381 3.960 0.014 0.000 0.212 71 G C 0.513 174.956 174.900 -0.762 0.000 1.166 71 G CA 0.239 44.990 45.100 -0.582 0.000 0.767 71 G HN 1.418 nan 8.290 nan 0.000 0.546 72 G N -1.867 106.045 108.800 -1.480 0.000 2.697 72 G HA2 0.329 4.297 3.960 0.014 0.000 0.686 72 G HA3 0.329 4.297 3.960 0.014 0.000 0.686 72 G C 0.523 175.207 174.900 -0.360 0.000 1.179 72 G CA -0.236 44.333 45.100 -0.885 0.000 0.765 72 G HN 0.916 nan 8.290 nan 0.000 0.649 73 G N 0.150 108.957 108.800 0.013 0.000 3.371 73 G HA2 0.637 4.605 3.960 0.014 0.000 0.248 73 G HA3 0.637 4.605 3.960 0.014 0.000 0.248 73 G C 1.600 176.550 174.900 0.082 0.000 1.161 73 G CA 1.572 46.746 45.100 0.123 0.000 0.796 73 G HN 2.586 nan 8.290 nan 0.000 0.539 74 G N 0.299 109.206 108.800 0.178 0.000 2.550 74 G HA2 0.046 4.015 3.960 0.014 0.000 0.277 74 G HA3 0.046 4.015 3.960 0.014 0.000 0.277 74 G C 1.056 176.072 174.900 0.193 0.000 1.190 74 G CA 0.291 45.460 45.100 0.115 0.000 0.971 74 G HN 1.338 nan 8.290 nan 0.000 0.559 75 A N 1.050 124.027 122.820 0.261 0.000 2.810 75 A HA 0.441 4.769 4.320 0.014 0.000 0.247 75 A C 1.413 179.255 177.584 0.430 0.000 1.576 75 A CA 1.456 53.676 52.037 0.306 0.000 1.294 75 A CB -0.761 18.373 19.000 0.224 0.000 0.976 75 A HN 1.000 nan 8.150 nan 0.000 0.631 76 D N -1.371 119.287 120.400 0.429 0.000 2.328 76 D HA 0.197 4.846 4.640 0.014 0.000 0.226 76 D C 1.127 177.630 176.300 0.337 0.000 1.066 76 D CA 0.525 54.801 54.000 0.461 0.000 0.861 76 D CB -0.501 40.528 40.800 0.382 0.000 0.912 76 D HN 0.680 nan 8.370 nan 0.000 0.521 77 G N 0.634 109.603 108.800 0.281 0.000 2.153 77 G HA2 -0.377 3.591 3.960 0.014 0.000 0.252 77 G HA3 -0.377 3.591 3.960 0.014 0.000 0.252 77 G C 1.179 176.230 174.900 0.252 0.000 0.994 77 G CA 0.949 46.214 45.100 0.276 0.000 0.698 77 G HN 0.630 nan 8.290 nan 0.000 0.521 78 S N -0.538 115.314 115.700 0.253 0.000 2.419 78 S HA 0.016 4.495 4.470 0.014 0.000 0.233 78 S C 2.215 176.914 174.600 0.165 0.000 1.016 78 S CA 1.261 59.630 58.200 0.281 0.000 0.974 78 S CB -0.132 63.263 63.200 0.325 0.000 0.786 78 S HN 0.892 nan 8.310 nan 0.000 0.492 79 I N 0.611 121.236 120.570 0.092 0.000 2.454 79 I HA -0.084 4.094 4.170 0.014 0.000 0.254 79 I C 1.900 177.977 176.117 -0.067 0.000 1.156 79 I CA 1.241 62.547 61.300 0.010 0.000 1.433 79 I CB -0.033 37.984 38.000 0.029 0.000 1.082 79 I HN 0.343 nan 8.210 nan 0.000 0.432 80 I N -0.014 120.479 120.570 -0.129 0.000 2.512 80 I HA -0.063 4.115 4.170 0.014 0.000 0.247 80 I C 2.687 178.615 176.117 -0.314 0.000 1.094 80 I CA 0.884 61.977 61.300 -0.346 0.000 1.427 80 I CB -0.633 36.908 38.000 -0.766 0.000 1.149 80 I HN 0.123 nan 8.210 nan 0.000 0.438 81 A N 0.374 123.097 122.820 -0.162 0.000 1.917 81 A HA -0.207 4.121 4.320 0.014 0.000 0.219 81 A C 1.536 178.877 177.584 -0.405 0.000 1.182 81 A CA 1.630 53.594 52.037 -0.121 0.000 0.633 81 A CB -0.708 18.273 19.000 -0.031 0.000 0.819 81 A HN 0.505 nan 8.150 nan 0.000 0.448 82 H N -0.481 118.606 119.070 0.028 0.000 2.502 82 H HA 0.203 4.767 4.556 0.014 0.000 0.268 82 H C 1.625 176.910 175.328 -0.071 0.000 1.177 82 H CA 0.528 56.573 56.048 -0.005 0.000 0.961 82 H CB -0.026 29.744 29.762 0.015 0.000 1.737 82 H HN 0.665 nan 8.280 nan 0.000 0.569 83 S N 0.852 116.526 115.700 -0.042 0.000 2.419 83 S HA -0.267 4.212 4.470 0.014 0.000 0.235 83 S C 1.802 176.362 174.600 -0.068 0.000 1.019 83 S CA 1.575 59.728 58.200 -0.078 0.000 0.982 83 S CB -0.355 62.789 63.200 -0.093 0.000 0.789 83 S HN 0.657 nan 8.310 nan 0.000 0.490 84 N N 1.887 120.570 118.700 -0.028 0.000 2.149 84 N HA -0.062 4.686 4.740 0.014 0.000 0.188 84 N C 1.632 177.127 175.510 -0.024 0.000 1.019 84 N CA 1.750 54.794 53.050 -0.012 0.000 0.857 84 N CB -0.520 37.978 38.487 0.019 0.000 0.997 84 N HN 0.525 nan 8.380 nan 0.000 0.426 85 I N 0.094 120.639 120.570 -0.042 0.000 2.512 85 I HA -0.034 4.145 4.170 0.014 0.000 0.247 85 I C 2.160 178.041 176.117 -0.393 0.000 1.094 85 I CA 0.571 61.820 61.300 -0.084 0.000 1.427 85 I CB -0.161 37.834 38.000 -0.009 0.000 1.149 85 I HN 0.116 nan 8.210 nan 0.000 0.438 86 E N 0.763 120.613 120.200 -0.585 0.000 2.110 86 E HA -0.203 4.156 4.350 0.014 0.000 0.193 86 E C 1.861 178.027 176.600 -0.724 0.000 0.988 86 E CA 1.069 56.767 56.400 -1.171 0.000 0.804 86 E CB -0.040 29.296 29.700 -0.608 0.000 0.745 86 E HN 0.231 nan 8.360 nan 0.000 0.458 87 L N 0.277 121.321 121.223 -0.299 0.000 2.622 87 L HA -0.041 4.307 4.340 0.014 0.000 0.233 87 L C 1.888 178.736 176.870 -0.037 0.000 1.156 87 L CA 0.778 55.551 54.840 -0.112 0.000 0.866 87 L CB -0.379 41.644 42.059 -0.059 0.000 0.980 87 L HN 0.043 nan 8.230 nan 0.000 0.448 88 A N -1.773 121.015 122.820 -0.053 0.000 2.178 88 A HA 0.080 4.408 4.320 0.014 0.000 0.211 88 A C 0.651 178.398 177.584 0.273 0.000 1.157 88 A CA -0.145 51.949 52.037 0.095 0.000 0.780 88 A CB -0.345 18.718 19.000 0.105 0.000 0.828 88 A HN 0.110 nan 8.150 nan 0.000 0.476 89 F N 0.207 120.176 119.950 0.031 0.000 2.529 89 F HA 0.250 4.785 4.527 0.013 0.000 0.365 89 F C -1.276 174.539 175.800 0.026 0.000 1.102 89 F CA -2.280 55.732 58.000 0.020 0.000 1.271 89 F CB -0.018 38.987 39.000 0.009 0.000 1.120 89 F HN 0.018 nan 8.300 nan 0.000 0.579 90 P HA -0.224 nan 4.420 nan 0.000 0.216 90 P C 1.287 178.666 177.300 0.132 0.000 1.154 90 P CA 2.556 65.722 63.100 0.110 0.000 0.865 90 P CB 0.173 31.902 31.700 0.049 0.000 0.789 91 A N -1.130 121.769 122.820 0.131 0.000 2.172 91 A HA -0.100 4.228 4.320 0.014 0.000 0.216 91 A C 1.528 179.262 177.584 0.250 0.000 1.154 91 A CA 1.164 53.283 52.037 0.136 0.000 0.701 91 A CB -0.909 18.065 19.000 -0.044 0.000 0.789 91 A HN 0.151 nan 8.150 nan 0.000 0.465 92 N N 0.672 119.516 118.700 0.239 0.000 2.327 92 N HA 0.140 4.888 4.740 0.014 0.000 0.231 92 N C 0.583 176.184 175.510 0.150 0.000 1.130 92 N CA 0.482 53.675 53.050 0.238 0.000 0.845 92 N CB 0.341 38.934 38.487 0.176 0.000 1.073 92 N HN 0.387 nan 8.380 nan 0.000 0.496 93 G N -1.099 107.786 108.800 0.141 0.000 2.569 93 G HA2 0.385 4.354 3.960 0.014 0.000 0.249 93 G HA3 0.385 4.354 3.960 0.014 0.000 0.249 93 G C 1.013 175.965 174.900 0.086 0.000 1.216 93 G CA 0.170 45.330 45.100 0.101 0.000 0.845 93 G HN 0.232 nan 8.290 nan 0.000 0.568 94 G N -0.454 108.388 108.800 0.070 0.000 2.168 94 G HA2 -0.261 3.707 3.960 0.014 0.000 0.257 94 G HA3 -0.261 3.707 3.960 0.014 0.000 0.257 94 G C 0.834 175.765 174.900 0.052 0.000 0.997 94 G CA 0.739 45.878 45.100 0.064 0.000 0.708 94 G HN 0.731 nan 8.290 nan 0.000 0.520 95 L N -0.187 121.065 121.223 0.047 0.000 2.766 95 L HA 0.142 4.490 4.340 0.014 0.000 0.242 95 L C 2.615 179.502 176.870 0.028 0.000 1.136 95 L CA 0.718 55.581 54.840 0.038 0.000 0.933 95 L CB -0.131 41.949 42.059 0.036 0.000 1.241 95 L HN 0.208 nan 8.230 nan 0.000 0.522 96 T N -0.115 114.453 114.554 0.024 0.000 2.607 96 T HA -0.215 4.143 4.350 0.014 0.000 0.267 96 T C 1.331 176.040 174.700 0.014 0.000 1.049 96 T CA 1.918 64.024 62.100 0.011 0.000 1.162 96 T CB -0.188 68.687 68.868 0.011 0.000 0.863 96 T HN 0.305 nan 8.240 nan 0.000 0.424 97 D N 0.802 121.218 120.400 0.027 0.000 2.182 97 D HA -0.068 4.581 4.640 0.014 0.000 0.201 97 D C 2.245 178.583 176.300 0.063 0.000 0.986 97 D CA 1.217 55.238 54.000 0.035 0.000 0.847 97 D CB -0.502 40.317 40.800 0.033 0.000 0.942 97 D HN 0.398 nan 8.370 nan 0.000 0.467 98 T N 0.348 114.949 114.554 0.079 0.000 2.851 98 T HA -0.037 4.322 4.350 0.014 0.000 0.262 98 T C 2.322 177.067 174.700 0.075 0.000 1.043 98 T CA 0.344 62.537 62.100 0.154 0.000 1.140 98 T CB -0.173 68.791 68.868 0.161 0.000 0.872 98 T HN -0.026 nan 8.240 nan 0.000 0.446 99 V N 1.830 121.748 119.914 0.007 0.000 2.343 99 V HA -0.126 4.002 4.120 0.014 0.000 0.247 99 V C 2.708 178.744 176.094 -0.096 0.000 1.051 99 V CA 1.518 63.776 62.300 -0.070 0.000 1.036 99 V CB -0.483 31.293 31.823 -0.079 0.000 0.654 99 V HN 0.375 nan 8.190 nan 0.000 0.451 100 E N 0.414 120.585 120.200 -0.047 0.000 2.077 100 E HA -0.174 4.185 4.350 0.014 0.000 0.193 100 E C 2.353 178.937 176.600 -0.028 0.000 0.989 100 E CA 1.545 57.919 56.400 -0.042 0.000 0.800 100 E CB -0.637 29.055 29.700 -0.014 0.000 0.746 100 E HN 0.571 nan 8.360 nan 0.000 0.452 101 A N 0.973 123.802 122.820 0.015 0.000 1.933 101 A HA -0.121 4.208 4.320 0.014 0.000 0.218 101 A C 2.386 179.929 177.584 -0.068 0.000 1.175 101 A CA 1.075 53.136 52.037 0.040 0.000 0.628 101 A CB -0.634 18.488 19.000 0.203 0.000 0.814 101 A HN 0.189 nan 8.150 nan 0.000 0.444 102 L N -1.289 119.836 121.223 -0.163 0.000 2.109 102 L HA -0.105 4.243 4.340 0.014 0.000 0.207 102 L C 2.736 179.525 176.870 -0.134 0.000 1.086 102 L CA 1.314 56.009 54.840 -0.243 0.000 0.760 102 L CB -0.448 41.438 42.059 -0.288 0.000 0.910 102 L HN 0.441 nan 8.230 nan 0.000 0.437 103 R N 0.601 120.998 120.500 -0.171 0.000 2.083 103 R HA -0.217 4.131 4.340 0.014 0.000 0.237 103 R C 2.284 178.624 176.300 0.066 0.000 1.137 103 R CA 1.699 57.708 56.100 -0.153 0.000 0.951 103 R CB -0.248 29.944 30.300 -0.180 0.000 0.851 103 R HN 0.349 nan 8.270 nan 0.000 0.434 104 A N 0.067 122.903 122.820 0.026 0.000 1.969 104 A HA -0.074 4.254 4.320 0.014 0.000 0.218 104 A C 2.234 179.863 177.584 0.075 0.000 1.169 104 A CA 1.387 53.453 52.037 0.049 0.000 0.635 104 A CB -0.305 18.711 19.000 0.028 0.000 0.810 104 A HN 0.240 nan 8.150 nan 0.000 0.445 105 V N -0.248 119.710 119.914 0.072 0.000 2.358 105 V HA -0.136 3.992 4.120 0.014 0.000 0.246 105 V C 2.811 179.021 176.094 0.193 0.000 1.047 105 V CA 1.877 64.258 62.300 0.135 0.000 1.035 105 V CB -1.343 30.497 31.823 0.027 0.000 0.658 105 V HN 0.588 nan 8.190 nan 0.000 0.452 106 G N -0.194 108.722 108.800 0.193 0.000 2.422 106 G HA2 -0.197 3.772 3.960 0.014 0.000 0.218 106 G HA3 -0.197 3.772 3.960 0.014 0.000 0.218 106 G C 1.583 176.553 174.900 0.117 0.000 1.146 106 G CA 0.949 46.180 45.100 0.219 0.000 0.769 106 G HN 0.470 nan 8.290 nan 0.000 0.547 107 I N 1.180 121.838 120.570 0.147 0.000 2.163 107 I HA -0.162 4.017 4.170 0.014 0.000 0.240 107 I C 2.233 178.337 176.117 -0.022 0.000 1.081 107 I CA 0.959 62.288 61.300 0.047 0.000 1.353 107 I CB -0.237 37.810 38.000 0.077 0.000 1.054 107 I HN 0.067 nan 8.210 nan 0.000 0.407 108 N N -0.086 118.595 118.700 -0.031 0.000 2.443 108 N HA -0.159 4.590 4.740 0.014 0.000 0.184 108 N C 1.429 176.729 175.510 -0.350 0.000 1.037 108 N CA 1.141 54.089 53.050 -0.169 0.000 0.896 108 N CB -0.336 38.038 38.487 -0.188 0.000 0.959 108 N HN 0.524 nan 8.380 nan 0.000 0.442 109 H N -1.283 117.725 119.070 -0.103 0.000 2.827 109 H HA 0.218 4.782 4.556 0.014 0.000 0.269 109 H C 0.882 176.085 175.328 -0.209 0.000 1.031 109 H CA 0.562 56.507 56.048 -0.171 0.000 1.202 109 H CB 0.794 30.415 29.762 -0.236 0.000 1.511 109 H HN 0.199 nan 8.280 nan 0.000 0.517 110 G N 2.051 110.797 108.800 -0.090 0.000 2.221 110 G HA2 -0.272 3.696 3.960 0.014 0.000 0.265 110 G HA3 -0.272 3.696 3.960 0.014 0.000 0.265 110 G C 0.422 175.227 174.900 -0.158 0.000 1.041 110 G CA 0.577 45.602 45.100 -0.125 0.000 0.807 110 G HN 0.377 nan 8.290 nan 0.000 0.502 111 V N -1.849 117.965 119.914 -0.166 0.000 2.732 111 V HA 0.927 5.056 4.120 0.014 0.000 0.310 111 V C 0.784 176.835 176.094 -0.071 0.000 1.053 111 V CA -0.306 61.897 62.300 -0.163 0.000 0.957 111 V CB 1.612 33.211 31.823 -0.373 0.000 1.018 111 V HN 1.374 nan 8.190 nan 0.000 0.452 112 S N 2.331 118.032 115.700 0.002 0.000 2.579 112 S HA 0.311 4.790 4.470 0.014 0.000 0.275 112 S C 0.603 175.267 174.600 0.107 0.000 1.345 112 S CA -0.188 57.981 58.200 -0.051 0.000 1.031 112 S CB 0.269 63.472 63.200 0.005 0.000 0.892 112 S HN 0.592 nan 8.310 nan 0.000 0.529 113 F N 1.867 121.865 119.950 0.081 0.000 2.134 113 F HA 0.125 4.662 4.527 0.016 0.000 0.299 113 F C 2.671 178.529 175.800 0.097 0.000 1.097 113 F CA 0.847 58.893 58.000 0.077 0.000 1.264 113 F CB -1.603 37.428 39.000 0.051 0.000 1.001 113 F HN 0.807 nan 8.300 nan 0.000 0.479 114 G N -0.145 108.822 108.800 0.278 0.000 2.459 114 G HA2 -0.257 3.711 3.960 0.014 0.000 0.217 114 G HA3 -0.257 3.711 3.960 0.014 0.000 0.217 114 G C 1.437 176.412 174.900 0.125 0.000 1.183 114 G CA 1.211 46.416 45.100 0.174 0.000 0.776 114 G HN 0.228 nan 8.290 nan 0.000 0.552 115 D N -0.045 120.436 120.400 0.136 0.000 2.117 115 D HA -0.074 4.575 4.640 0.014 0.000 0.197 115 D C 2.399 178.878 176.300 0.298 0.000 0.987 115 D CA 0.446 54.552 54.000 0.176 0.000 0.829 115 D CB -0.385 40.594 40.800 0.299 0.000 0.961 115 D HN 0.202 nan 8.370 nan 0.000 0.460 116 L N 0.829 122.283 121.223 0.386 0.000 2.012 116 L HA -0.127 4.221 4.340 0.014 0.000 0.210 116 L C 2.166 179.175 176.870 0.233 0.000 1.073 116 L CA 1.369 56.436 54.840 0.378 0.000 0.748 116 L CB -0.519 41.737 42.059 0.329 0.000 0.891 116 L HN 0.013 nan 8.230 nan 0.000 0.431 117 I N -0.846 119.829 120.570 0.174 0.000 2.163 117 I HA -0.330 3.849 4.170 0.014 0.000 0.243 117 I C 2.495 178.677 176.117 0.107 0.000 1.085 117 I CA 1.088 62.454 61.300 0.110 0.000 1.347 117 I CB -0.412 37.651 38.000 0.106 0.000 1.044 117 I HN 0.393 nan 8.210 nan 0.000 0.408 118 Q N -0.094 119.786 119.800 0.133 0.000 2.084 118 Q HA -0.216 4.132 4.340 0.014 0.000 0.202 118 Q C 2.179 178.224 176.000 0.075 0.000 0.978 118 Q CA 1.792 57.670 55.803 0.126 0.000 0.844 118 Q CB -0.669 28.165 28.738 0.161 0.000 0.898 118 Q HN 0.513 nan 8.270 nan 0.000 0.426 119 F N 1.304 121.145 119.950 -0.183 0.000 2.102 119 F HA -0.176 4.361 4.527 0.016 0.000 0.298 119 F C 2.242 177.871 175.800 -0.285 0.000 1.105 119 F CA 1.433 59.047 58.000 -0.644 0.000 1.239 119 F CB -0.162 38.290 39.000 -0.913 0.000 0.991 119 F HN 0.071 nan 8.300 nan 0.000 0.474 120 A N -0.479 122.324 122.820 -0.027 0.000 1.978 120 A HA -0.194 4.135 4.320 0.014 0.000 0.220 120 A C 2.117 179.722 177.584 0.036 0.000 1.170 120 A CA 2.295 54.343 52.037 0.019 0.000 0.636 120 A CB -1.394 17.622 19.000 0.027 0.000 0.810 120 A HN 0.471 nan 8.150 nan 0.000 0.448 121 T N 0.157 114.704 114.554 -0.012 0.000 2.737 121 T HA 0.016 4.375 4.350 0.014 0.000 0.265 121 T C 2.280 176.906 174.700 -0.123 0.000 1.038 121 T CA 1.585 63.677 62.100 -0.014 0.000 1.144 121 T CB -0.477 68.396 68.868 0.008 0.000 0.866 121 T HN 0.603 nan 8.240 nan 0.000 0.434 122 A N 0.975 123.668 122.820 -0.212 0.000 1.902 122 A HA -0.049 4.280 4.320 0.014 0.000 0.217 122 A C 2.589 179.965 177.584 -0.346 0.000 1.181 122 A CA 1.406 53.280 52.037 -0.272 0.000 0.623 122 A CB -1.025 17.788 19.000 -0.312 0.000 0.818 122 A HN 0.348 nan 8.150 nan 0.000 0.443 123 V N -0.116 119.514 119.914 -0.473 0.000 2.358 123 V HA -0.147 3.982 4.120 0.014 0.000 0.246 123 V C 2.829 178.687 176.094 -0.394 0.000 1.047 123 V CA 1.867 63.905 62.300 -0.437 0.000 1.035 123 V CB -1.482 30.042 31.823 -0.499 0.000 0.658 123 V HN 0.607 nan 8.190 nan 0.000 0.452 124 G N -0.550 108.023 108.800 -0.379 0.000 2.446 124 G HA2 -0.281 3.687 3.960 0.014 0.000 0.217 124 G HA3 -0.281 3.687 3.960 0.014 0.000 0.217 124 G C 1.617 176.253 174.900 -0.441 0.000 1.168 124 G CA 1.117 45.805 45.100 -0.687 0.000 0.771 124 G HN 0.414 nan 8.290 nan 0.000 0.551 125 M N 1.681 121.111 119.600 -0.284 0.000 2.279 125 M HA -0.090 4.399 4.480 0.014 0.000 0.264 125 M C 2.916 179.071 176.300 -0.242 0.000 1.062 125 M CA 1.528 56.675 55.300 -0.255 0.000 1.099 125 M CB -0.268 32.180 32.600 -0.255 0.000 1.394 125 M HN 0.447 nan 8.290 nan 0.000 0.426 126 S N 0.270 115.824 115.700 -0.242 0.000 2.442 126 S HA -0.129 4.349 4.470 0.014 0.000 0.236 126 S C 1.141 175.640 174.600 -0.170 0.000 1.007 126 S CA 1.431 59.518 58.200 -0.188 0.000 0.965 126 S CB -0.913 62.179 63.200 -0.180 0.000 0.773 126 S HN 0.594 nan 8.310 nan 0.000 0.504 127 N N 0.015 118.582 118.700 -0.223 0.000 2.467 127 N HA 0.150 4.898 4.740 0.014 0.000 0.184 127 N C -0.612 174.816 175.510 -0.136 0.000 1.106 127 N CA 0.244 53.182 53.050 -0.187 0.000 0.892 127 N CB 0.023 38.350 38.487 -0.266 0.000 0.969 127 N HN 0.353 nan 8.380 nan 0.000 0.454 128 c N 2.046 120.567 118.600 -0.132 0.000 2.264 128 c HA 0.376 4.954 4.570 0.014 0.000 0.324 128 c C -2.223 171.843 174.090 -0.039 0.000 1.267 128 c CA -2.020 54.263 56.329 -0.077 0.000 1.618 128 c CB 0.880 43.346 42.510 -0.073 0.000 2.278 128 c HN 0.140 nan 8.230 nan 0.000 0.499 129 P HA 0.192 nan 4.420 nan 0.000 0.263 129 P C 1.023 178.352 177.300 0.049 0.000 1.175 129 P CA 1.985 65.088 63.100 0.006 0.000 0.761 129 P CB 0.335 32.038 31.700 0.004 0.000 0.794 130 G N 1.646 110.478 108.800 0.053 0.000 2.241 130 G HA2 -0.244 3.725 3.960 0.014 0.000 0.244 130 G HA3 -0.244 3.725 3.960 0.014 0.000 0.244 130 G C 0.429 175.439 174.900 0.182 0.000 0.998 130 G CA -0.005 45.162 45.100 0.112 0.000 0.621 130 G HN 0.581 nan 8.290 nan 0.000 0.519 131 S N 3.354 119.094 115.700 0.067 0.000 2.562 131 S HA 0.489 4.967 4.470 0.014 0.000 0.281 131 S C -1.159 173.390 174.600 -0.085 0.000 1.333 131 S CA -0.098 58.019 58.200 -0.139 0.000 1.052 131 S CB 1.490 64.512 63.200 -0.296 0.000 0.884 131 S HN 0.558 nan 8.310 nan 0.000 0.506 132 P HA 0.270 nan 4.420 nan 0.000 0.277 132 P C -0.889 176.371 177.300 -0.067 0.000 1.271 132 P CA -0.690 62.396 63.100 -0.024 0.000 0.795 132 P CB 0.684 32.409 31.700 0.042 0.000 1.101 133 R N 0.661 121.135 120.500 -0.043 0.000 2.235 133 R HA 0.349 4.697 4.340 0.014 0.000 0.338 133 R C 0.034 176.302 176.300 -0.055 0.000 1.087 133 R CA -0.484 55.581 56.100 -0.058 0.000 0.948 133 R CB -0.424 29.855 30.300 -0.036 0.000 1.099 133 R HN 0.447 nan 8.270 nan 0.000 0.483 134 L N 2.266 123.441 121.223 -0.079 0.000 2.461 134 L HA 0.090 4.439 4.340 0.014 0.000 0.272 134 L C 1.000 177.845 176.870 -0.041 0.000 1.197 134 L CA 0.202 54.998 54.840 -0.072 0.000 0.836 134 L CB 0.463 42.464 42.059 -0.098 0.000 1.105 134 L HN 0.545 nan 8.230 nan 0.000 0.477 135 E N 1.969 122.150 120.200 -0.031 0.000 2.383 135 E HA 0.079 4.438 4.350 0.014 0.000 0.264 135 E C -1.486 175.143 176.600 0.048 0.000 1.050 135 E CA -0.379 56.016 56.400 -0.009 0.000 0.896 135 E CB 0.796 30.474 29.700 -0.036 0.000 0.982 135 E HN 0.347 nan 8.360 nan 0.000 0.424 136 F N 5.752 125.623 119.950 -0.132 0.000 2.553 136 F HA 0.373 4.910 4.527 0.016 0.000 0.335 136 F C -1.730 173.957 175.800 -0.188 0.000 1.148 136 F CA -0.785 57.112 58.000 -0.172 0.000 0.963 136 F CB 0.614 39.503 39.000 -0.185 0.000 1.217 136 F HN 0.338 nan 8.300 nan 0.000 0.441 137 L N 4.687 125.433 121.223 -0.795 0.000 2.331 137 L HA 0.689 5.037 4.340 0.014 0.000 0.275 137 L C 0.076 176.301 176.870 -1.075 0.000 1.022 137 L CA -0.796 53.602 54.840 -0.737 0.000 0.812 137 L CB 2.123 43.946 42.059 -0.394 0.000 1.257 137 L HN 0.605 nan 8.230 nan 0.000 0.435 138 T N -0.056 114.039 114.554 -0.765 0.000 2.906 138 T HA 0.684 5.042 4.350 0.014 0.000 0.295 138 T C 0.258 174.807 174.700 -0.252 0.000 1.061 138 T CA 0.335 62.110 62.100 -0.541 0.000 1.000 138 T CB 1.713 70.347 68.868 -0.391 0.000 1.103 138 T HN 0.890 nan 8.240 nan 0.000 0.486 139 G N 2.497 111.211 108.800 -0.143 0.000 2.234 139 G HA2 -0.099 3.869 3.960 0.014 0.000 0.153 139 G HA3 -0.099 3.869 3.960 0.014 0.000 0.153 139 G C -0.045 174.780 174.900 -0.125 0.000 1.013 139 G CA -0.591 44.450 45.100 -0.098 0.000 0.712 139 G HN 0.813 nan 8.290 nan 0.000 0.491 140 R N 1.236 121.600 120.500 -0.226 0.000 2.438 140 R HA 0.511 4.859 4.340 0.014 0.000 0.287 140 R C 0.993 177.275 176.300 -0.030 0.000 1.077 140 R CA 0.480 56.388 56.100 -0.319 0.000 1.034 140 R CB 1.083 30.993 30.300 -0.650 0.000 0.993 140 R HN 0.236 nan 8.270 nan 0.000 0.459 141 S N 1.040 116.820 115.700 0.133 0.000 2.566 141 S HA -0.086 4.393 4.470 0.014 0.000 0.280 141 S C 1.005 175.667 174.600 0.104 0.000 1.343 141 S CA -0.235 58.041 58.200 0.126 0.000 1.036 141 S CB 0.539 63.843 63.200 0.173 0.000 0.866 141 S HN 0.689 nan 8.310 nan 0.000 0.526 142 N N 1.294 120.013 118.700 0.032 0.000 2.412 142 N HA 0.064 4.813 4.740 0.014 0.000 0.184 142 N C 0.050 175.569 175.510 0.015 0.000 1.101 142 N CA 0.390 53.420 53.050 -0.033 0.000 0.881 142 N CB 0.065 38.456 38.487 -0.160 0.000 0.969 142 N HN 0.581 nan 8.380 nan 0.000 0.459 143 S N -0.606 115.135 115.700 0.068 0.000 2.610 143 S HA 0.690 5.169 4.470 0.014 0.000 0.273 143 S C -0.114 174.587 174.600 0.169 0.000 1.274 143 S CA -0.454 57.803 58.200 0.096 0.000 1.023 143 S CB 1.547 64.791 63.200 0.073 0.000 0.962 143 S HN 0.275 nan 8.310 nan 0.000 0.523 144 S N 0.951 116.783 115.700 0.221 0.000 2.595 144 S HA 0.465 4.943 4.470 0.014 0.000 0.270 144 S C -1.699 173.097 174.600 0.328 0.000 1.145 144 S CA -1.098 57.273 58.200 0.284 0.000 0.825 144 S CB 0.912 64.319 63.200 0.344 0.000 1.107 144 S HN 0.810 nan 8.310 nan 0.000 0.461 145 Q N 1.007 120.901 119.800 0.157 0.000 2.306 145 Q HA 0.568 4.916 4.340 0.014 0.000 0.265 145 Q C -2.612 173.312 176.000 -0.126 0.000 1.022 145 Q CA -2.551 53.158 55.803 -0.157 0.000 0.853 145 Q CB 1.865 30.339 28.738 -0.440 0.000 1.327 145 Q HN 0.509 nan 8.270 nan 0.000 0.449 146 P HA -0.067 nan 4.420 nan 0.000 0.269 146 P C -0.437 176.986 177.300 0.205 0.000 1.209 146 P CA 0.059 63.070 63.100 -0.149 0.000 0.776 146 P CB 0.948 32.523 31.700 -0.208 0.000 0.876 147 S N 3.113 118.952 115.700 0.233 0.000 2.572 147 S HA 0.264 4.742 4.470 0.014 0.000 0.279 147 S C -2.119 172.677 174.600 0.325 0.000 1.341 147 S CA -1.026 57.330 58.200 0.259 0.000 1.043 147 S CB -0.697 62.656 63.200 0.254 0.000 0.887 147 S HN 0.257 nan 8.310 nan 0.000 0.516 148 P HA 0.295 nan 4.420 nan 0.000 0.272 148 P C -2.351 174.942 177.300 -0.011 0.000 1.230 148 P CA -1.159 62.004 63.100 0.105 0.000 0.788 148 P CB 0.125 31.820 31.700 -0.007 0.000 0.949 149 P HA 0.045 nan 4.420 nan 0.000 0.278 149 P C -0.445 176.585 177.300 -0.451 0.000 1.266 149 P CA -0.122 62.474 63.100 -0.840 0.000 0.807 149 P CB 0.408 31.610 31.700 -0.829 0.000 1.094 150 S N -1.332 114.088 115.700 -0.467 0.000 3.561 150 S HA -0.118 4.360 4.470 0.014 0.000 0.318 150 S C 0.800 175.310 174.600 -0.150 0.000 1.181 150 S CA 0.581 58.637 58.200 -0.240 0.000 0.916 150 S CB -2.073 61.022 63.200 -0.175 0.000 0.966 150 S HN 0.494 nan 8.310 nan 0.000 0.550 151 L N -0.460 120.678 121.223 -0.142 0.000 2.616 151 L HA 0.357 4.705 4.340 0.014 0.000 0.229 151 L C 0.565 177.386 176.870 -0.081 0.000 1.110 151 L CA 0.428 55.220 54.840 -0.080 0.000 0.884 151 L CB 0.111 42.138 42.059 -0.054 0.000 1.115 151 L HN 0.356 nan 8.230 nan 0.000 0.481 152 I N 1.218 121.706 120.570 -0.135 0.000 2.315 152 I HA 0.243 4.421 4.170 0.014 0.000 0.291 152 I C -2.015 174.057 176.117 -0.075 0.000 1.006 152 I CA -1.851 59.322 61.300 -0.212 0.000 1.265 152 I CB 0.951 38.702 38.000 -0.416 0.000 1.387 152 I HN -0.215 nan 8.210 nan 0.000 0.475 153 P HA 0.132 nan 4.420 nan 0.000 0.268 153 P C 0.005 177.392 177.300 0.144 0.000 1.205 153 P CA -0.107 63.070 63.100 0.129 0.000 0.771 153 P CB 0.673 32.510 31.700 0.228 0.000 0.858 154 G N 2.771 111.652 108.800 0.134 0.000 2.489 154 G HA2 0.409 4.378 3.960 0.014 0.000 0.327 154 G HA3 0.409 4.378 3.960 0.014 0.000 0.327 154 G C -1.832 173.166 174.900 0.163 0.000 1.189 154 G CA -1.367 43.831 45.100 0.164 0.000 0.962 154 G HN 0.257 nan 8.290 nan 0.000 0.486 155 P HA -0.040 nan 4.420 nan 0.000 0.222 155 P C 1.346 178.634 177.300 -0.021 0.000 1.147 155 P CA 1.315 64.470 63.100 0.092 0.000 0.790 155 P CB 0.305 32.060 31.700 0.092 0.000 0.780 156 G N -1.087 107.703 108.800 -0.017 0.000 3.088 156 G HA2 0.013 3.981 3.960 0.014 0.000 0.217 156 G HA3 0.013 3.981 3.960 0.014 0.000 0.217 156 G C 0.542 175.466 174.900 0.039 0.000 1.159 156 G CA -0.326 44.736 45.100 -0.063 0.000 0.760 156 G HN 0.305 nan 8.290 nan 0.000 0.550 157 N N 1.091 119.832 118.700 0.069 0.000 2.453 157 N HA 0.247 4.995 4.740 0.014 0.000 0.253 157 N C 0.587 176.122 175.510 0.042 0.000 1.252 157 N CA 0.308 53.398 53.050 0.067 0.000 0.917 157 N CB 0.625 39.160 38.487 0.079 0.000 1.117 157 N HN 0.200 nan 8.380 nan 0.000 0.442 158 T N -1.902 112.674 114.554 0.037 0.000 2.904 158 T HA 0.110 4.469 4.350 0.014 0.000 0.290 158 T C 1.502 176.219 174.700 0.029 0.000 1.018 158 T CA -0.949 61.164 62.100 0.023 0.000 1.075 158 T CB 1.041 69.921 68.868 0.019 0.000 0.986 158 T HN 0.139 nan 8.240 nan 0.000 0.523 159 V N 2.611 122.535 119.914 0.017 0.000 2.324 159 V HA -0.208 3.921 4.120 0.014 0.000 0.250 159 V C 2.984 179.101 176.094 0.037 0.000 1.060 159 V CA 2.598 64.913 62.300 0.024 0.000 1.042 159 V CB -1.434 30.392 31.823 0.005 0.000 0.650 159 V HN 1.110 nan 8.190 nan 0.000 0.450 160 T N 0.341 114.913 114.554 0.029 0.000 2.684 160 T HA -0.196 4.162 4.350 0.014 0.000 0.267 160 T C 2.061 176.786 174.700 0.042 0.000 1.036 160 T CA 1.698 63.818 62.100 0.033 0.000 1.148 160 T CB -0.468 68.414 68.868 0.024 0.000 0.863 160 T HN 0.599 nan 8.240 nan 0.000 0.436 161 A N 1.035 123.879 122.820 0.041 0.000 1.902 161 A HA -0.014 4.314 4.320 0.014 0.000 0.217 161 A C 2.315 179.937 177.584 0.064 0.000 1.181 161 A CA 1.198 53.262 52.037 0.046 0.000 0.623 161 A CB -0.774 18.252 19.000 0.043 0.000 0.818 161 A HN 0.518 nan 8.150 nan 0.000 0.443 162 I N -0.330 120.284 120.570 0.073 0.000 2.179 162 I HA -0.256 3.923 4.170 0.014 0.000 0.242 162 I C 2.300 178.481 176.117 0.108 0.000 1.088 162 I CA 1.227 62.586 61.300 0.098 0.000 1.357 162 I CB -0.331 37.728 38.000 0.099 0.000 1.051 162 I HN 0.282 nan 8.210 nan 0.000 0.409 163 L N -0.138 121.140 121.223 0.093 0.000 2.201 163 L HA -0.208 4.141 4.340 0.014 0.000 0.212 163 L C 2.192 179.121 176.870 0.097 0.000 1.105 163 L CA 1.040 55.940 54.840 0.100 0.000 0.775 163 L CB -0.623 41.485 42.059 0.083 0.000 0.913 163 L HN 0.344 nan 8.230 nan 0.000 0.440 164 D N 0.181 120.628 120.400 0.078 0.000 2.084 164 D HA -0.192 4.456 4.640 0.014 0.000 0.196 164 D C 2.246 178.592 176.300 0.077 0.000 0.985 164 D CA 1.035 55.074 54.000 0.065 0.000 0.826 164 D CB 0.294 41.122 40.800 0.046 0.000 0.978 164 D HN 0.067 nan 8.370 nan 0.000 0.456 165 R N 0.400 120.952 120.500 0.086 0.000 2.073 165 R HA -0.080 4.269 4.340 0.014 0.000 0.234 165 R C 2.291 178.684 176.300 0.155 0.000 1.134 165 R CA 1.254 57.412 56.100 0.097 0.000 0.952 165 R CB -0.469 29.887 30.300 0.094 0.000 0.850 165 R HN 0.128 nan 8.270 nan 0.000 0.433 166 M N -0.670 119.049 119.600 0.197 0.000 2.175 166 M HA 0.060 4.549 4.480 0.014 0.000 0.264 166 M C 2.205 178.685 176.300 0.300 0.000 1.063 166 M CA 1.742 57.225 55.300 0.305 0.000 1.119 166 M CB -1.389 31.373 32.600 0.270 0.000 1.377 166 M HN 0.401 nan 8.290 nan 0.000 0.415 167 G N 0.232 109.147 108.800 0.190 0.000 2.418 167 G HA2 -0.272 3.696 3.960 0.014 0.000 0.217 167 G HA3 -0.272 3.696 3.960 0.014 0.000 0.217 167 G C 1.235 176.192 174.900 0.095 0.000 1.158 167 G CA 1.358 46.540 45.100 0.136 0.000 0.771 167 G HN 0.463 nan 8.290 nan 0.000 0.545 168 D N 1.060 121.510 120.400 0.083 0.000 2.123 168 D HA -0.030 4.618 4.640 0.014 0.000 0.196 168 D C 2.586 178.919 176.300 0.056 0.000 0.992 168 D CA 1.493 55.518 54.000 0.040 0.000 0.833 168 D CB -0.405 40.405 40.800 0.017 0.000 0.954 168 D HN 0.246 nan 8.370 nan 0.000 0.455 169 A N -1.174 121.728 122.820 0.137 0.000 2.119 169 A HA 0.361 4.690 4.320 0.014 0.000 0.217 169 A C 1.895 179.498 177.584 0.032 0.000 1.153 169 A CA 1.436 53.604 52.037 0.218 0.000 0.692 169 A CB -0.353 18.865 19.000 0.363 0.000 0.799 169 A HN 0.604 nan 8.150 nan 0.000 0.458 170 G N -2.946 105.819 108.800 -0.058 0.000 2.183 170 G HA2 -0.110 3.859 3.960 0.014 0.000 0.168 170 G HA3 -0.110 3.859 3.960 0.014 0.000 0.168 170 G C -0.185 174.490 174.900 -0.374 0.000 1.008 170 G CA -0.229 44.729 45.100 -0.237 0.000 0.677 170 G HN 0.269 nan 8.290 nan 0.000 0.498 171 F N 2.498 122.501 119.950 0.088 0.000 2.443 171 F HA 0.684 5.221 4.527 0.016 0.000 0.335 171 F C 1.068 176.909 175.800 0.068 0.000 1.104 171 F CA -0.369 57.676 58.000 0.075 0.000 1.013 171 F CB 1.831 40.883 39.000 0.087 0.000 1.136 171 F HN 0.214 nan 8.300 nan 0.000 0.470 172 S N 2.370 118.214 115.700 0.239 0.000 2.645 172 S HA 0.389 4.867 4.470 0.014 0.000 0.266 172 S C -2.102 172.596 174.600 0.163 0.000 1.258 172 S CA -1.144 57.150 58.200 0.157 0.000 0.990 172 S CB 1.472 64.739 63.200 0.112 0.000 0.967 172 S HN 0.357 nan 8.310 nan 0.000 0.556 173 P HA -0.086 nan 4.420 nan 0.000 0.215 173 P C 0.669 178.044 177.300 0.125 0.000 1.153 173 P CA 1.278 64.451 63.100 0.122 0.000 0.853 173 P CB -0.076 31.684 31.700 0.100 0.000 0.788 174 D N -0.516 119.950 120.400 0.109 0.000 2.123 174 D HA -0.171 4.477 4.640 0.014 0.000 0.196 174 D C 1.841 178.199 176.300 0.097 0.000 0.992 174 D CA 1.170 55.228 54.000 0.095 0.000 0.833 174 D CB -0.538 40.306 40.800 0.073 0.000 0.954 174 D HN 0.334 nan 8.370 nan 0.000 0.455 175 E N -0.067 120.205 120.200 0.120 0.000 2.150 175 E HA -0.091 4.267 4.350 0.014 0.000 0.193 175 E C 2.207 178.827 176.600 0.034 0.000 0.985 175 E CA 0.349 56.821 56.400 0.119 0.000 0.814 175 E CB 0.214 30.074 29.700 0.268 0.000 0.752 175 E HN 0.112 nan 8.360 nan 0.000 0.466 176 V N 0.761 120.712 119.914 0.063 0.000 2.358 176 V HA -0.222 3.906 4.120 0.014 0.000 0.246 176 V C 2.292 178.417 176.094 0.052 0.000 1.047 176 V CA 1.250 63.559 62.300 0.014 0.000 1.035 176 V CB -0.340 31.536 31.823 0.088 0.000 0.658 176 V HN 0.137 nan 8.190 nan 0.000 0.452 177 V N 0.330 120.324 119.914 0.133 0.000 2.358 177 V HA -0.235 3.894 4.120 0.014 0.000 0.246 177 V C 2.305 178.459 176.094 0.100 0.000 1.047 177 V CA 2.112 64.523 62.300 0.185 0.000 1.035 177 V CB -0.725 31.239 31.823 0.235 0.000 0.658 177 V HN 0.551 nan 8.190 nan 0.000 0.452 178 D N 0.152 120.590 120.400 0.063 0.000 2.104 178 D HA -0.143 4.505 4.640 0.014 0.000 0.194 178 D C 2.077 178.469 176.300 0.154 0.000 0.994 178 D CA 1.008 55.059 54.000 0.085 0.000 0.830 178 D CB -0.312 40.528 40.800 0.067 0.000 0.959 178 D HN 0.193 nan 8.370 nan 0.000 0.452 179 L N 0.528 121.763 121.223 0.020 0.000 2.079 179 L HA -0.085 4.263 4.340 0.014 0.000 0.210 179 L C 2.277 179.124 176.870 -0.038 0.000 1.081 179 L CA 0.974 55.791 54.840 -0.037 0.000 0.752 179 L CB -1.091 40.773 42.059 -0.326 0.000 0.896 179 L HN 0.121 nan 8.230 nan 0.000 0.433 180 L N -0.702 120.440 121.223 -0.135 0.000 2.633 180 L HA -0.104 4.245 4.340 0.014 0.000 0.235 180 L C 2.370 178.974 176.870 -0.444 0.000 1.163 180 L CA 0.366 54.996 54.840 -0.350 0.000 0.859 180 L CB -0.505 41.418 42.059 -0.227 0.000 0.973 180 L HN 0.207 nan 8.230 nan 0.000 0.451 181 A N 0.093 122.824 122.820 -0.149 0.000 2.070 181 A HA -0.144 4.184 4.320 0.014 0.000 0.220 181 A C 2.533 179.879 177.584 -0.396 0.000 1.159 181 A CA 1.370 53.261 52.037 -0.245 0.000 0.656 181 A CB -0.389 18.534 19.000 -0.129 0.000 0.800 181 A HN 0.413 nan 8.150 nan 0.000 0.453 182 A N -0.925 121.723 122.820 -0.286 0.000 2.076 182 A HA -0.212 4.117 4.320 0.014 0.000 0.220 182 A C 1.734 179.222 177.584 -0.160 0.000 1.160 182 A CA 1.435 53.392 52.037 -0.133 0.000 0.653 182 A CB -1.057 17.951 19.000 0.014 0.000 0.801 182 A HN 0.781 nan 8.150 nan 0.000 0.455 183 H N -1.290 117.388 119.070 -0.653 0.000 2.563 183 H HA 0.008 4.575 4.556 0.017 0.000 0.272 183 H C 1.998 176.892 175.328 -0.723 0.000 1.005 183 H CA 0.484 56.020 56.048 -0.853 0.000 1.171 183 H CB 0.251 29.113 29.762 -1.500 0.000 1.351 183 H HN 0.568 nan 8.280 nan 0.000 0.602 184 S N 0.474 115.916 115.700 -0.429 0.000 2.561 184 S HA 0.049 4.528 4.470 0.014 0.000 0.225 184 S C 0.759 175.307 174.600 -0.088 0.000 0.977 184 S CA 0.145 58.217 58.200 -0.213 0.000 0.926 184 S CB 0.147 63.155 63.200 -0.320 0.000 0.769 184 S HN 0.298 nan 8.310 nan 0.000 0.533 185 L N 1.753 122.934 121.223 -0.069 0.000 2.678 185 L HA 0.643 4.991 4.340 0.014 0.000 0.250 185 L C -0.393 176.433 176.870 -0.074 0.000 1.455 185 L CA -0.460 54.363 54.840 -0.029 0.000 0.823 185 L CB 0.860 42.931 42.059 0.021 0.000 1.107 185 L HN 0.196 nan 8.230 nan 0.000 0.514 186 A N 0.377 123.131 122.820 -0.110 0.000 2.587 186 A HA 0.928 5.256 4.320 0.014 0.000 0.293 186 A C -0.552 176.935 177.584 -0.162 0.000 1.087 186 A CA -0.263 51.675 52.037 -0.165 0.000 0.692 186 A CB 2.163 20.990 19.000 -0.288 0.000 1.291 186 A HN 0.270 nan 8.150 nan 0.000 0.407 187 S N -0.192 115.386 115.700 -0.203 0.000 2.705 187 S HA 0.780 5.258 4.470 0.014 0.000 0.280 187 S C -1.144 173.273 174.600 -0.304 0.000 1.174 187 S CA -0.465 57.601 58.200 -0.223 0.000 0.823 187 S CB 1.609 64.671 63.200 -0.230 0.000 1.162 187 S HN 1.725 nan 8.310 nan 0.000 0.487 188 Q N -0.399 119.167 119.800 -0.389 0.000 2.394 188 Q HA 0.716 5.064 4.340 0.014 0.000 0.273 188 Q C -0.543 175.231 176.000 -0.377 0.000 1.089 188 Q CA -0.620 54.916 55.803 -0.445 0.000 0.812 188 Q CB 1.686 29.937 28.738 -0.811 0.000 1.353 188 Q HN 0.754 nan 8.270 nan 0.000 0.438 189 E N 1.412 121.466 120.200 -0.243 0.000 2.467 189 E HA 0.191 4.550 4.350 0.014 0.000 0.213 189 E C 0.770 177.406 176.600 0.061 0.000 0.823 189 E CA 0.469 56.809 56.400 -0.101 0.000 1.233 189 E CB 0.890 30.565 29.700 -0.042 0.000 1.233 189 E HN 0.853 nan 8.360 nan 0.000 0.585 190 G N 0.579 109.382 108.800 0.005 0.000 3.159 190 G HA2 0.105 4.073 3.960 0.014 0.000 0.232 190 G HA3 0.105 4.073 3.960 0.014 0.000 0.232 190 G C 1.356 176.295 174.900 0.066 0.000 1.116 190 G CA -0.148 44.986 45.100 0.057 0.000 0.767 190 G HN -0.029 nan 8.290 nan 0.000 0.547 191 L N -0.353 120.873 121.223 0.004 0.000 2.249 191 L HA 0.236 4.584 4.340 0.014 0.000 0.207 191 L C 0.629 177.599 176.870 0.166 0.000 1.090 191 L CA 0.480 55.386 54.840 0.109 0.000 0.802 191 L CB 0.217 42.325 42.059 0.082 0.000 0.947 191 L HN 0.124 nan 8.230 nan 0.000 0.453 192 N N -0.657 118.104 118.700 0.101 0.000 2.653 192 N HA 0.030 4.778 4.740 0.014 0.000 0.261 192 N C 0.666 176.248 175.510 0.120 0.000 1.216 192 N CA 0.163 53.310 53.050 0.161 0.000 0.784 192 N CB 1.093 39.747 38.487 0.278 0.000 1.327 192 N HN -0.025 nan 8.380 nan 0.000 0.539 193 S N 0.959 116.731 115.700 0.120 0.000 2.442 193 S HA -0.127 4.351 4.470 0.014 0.000 0.236 193 S C 1.880 176.561 174.600 0.136 0.000 1.007 193 S CA 0.940 59.224 58.200 0.139 0.000 0.965 193 S CB -0.100 63.158 63.200 0.096 0.000 0.773 193 S HN 0.475 nan 8.310 nan 0.000 0.504 194 A N 2.249 125.137 122.820 0.113 0.000 2.019 194 A HA 0.176 4.505 4.320 0.014 0.000 0.219 194 A C 1.701 179.357 177.584 0.120 0.000 1.164 194 A CA 1.147 53.243 52.037 0.099 0.000 0.644 194 A CB -0.758 18.293 19.000 0.085 0.000 0.805 194 A HN 0.926 nan 8.150 nan 0.000 0.449 195 I N -4.672 115.982 120.570 0.141 0.000 2.997 195 I HA 0.440 4.618 4.170 0.014 0.000 0.329 195 I C -0.118 176.079 176.117 0.134 0.000 1.367 195 I CA -0.986 60.397 61.300 0.138 0.000 0.902 195 I CB -0.169 37.914 38.000 0.138 0.000 2.104 195 I HN 0.090 nan 8.210 nan 0.000 0.581 196 F N 4.216 124.169 119.950 0.005 0.000 2.604 196 F HA 0.073 4.595 4.527 -0.008 0.000 0.393 196 F C 1.433 177.219 175.800 -0.024 0.000 1.043 196 F CA 0.591 58.580 58.000 -0.019 0.000 1.227 196 F CB 0.225 39.219 39.000 -0.010 0.000 1.016 196 F HN 0.508 nan 8.300 nan 0.000 0.556 197 R N 2.023 122.123 120.500 -0.667 0.000 3.651 197 R HA -0.188 4.161 4.340 0.014 0.000 0.292 197 R C -0.219 175.940 176.300 -0.235 0.000 1.161 197 R CA 0.613 56.382 56.100 -0.551 0.000 0.787 197 R CB -2.322 27.573 30.300 -0.675 0.000 1.249 197 R HN 0.708 nan 8.270 nan 0.000 0.476 198 S N 0.263 115.876 115.700 -0.146 0.000 2.510 198 S HA 0.384 4.862 4.470 0.014 0.000 0.279 198 S C -1.966 172.614 174.600 -0.034 0.000 1.284 198 S CA -1.236 56.950 58.200 -0.022 0.000 1.059 198 S CB 1.314 64.565 63.200 0.084 0.000 0.901 198 S HN -0.064 nan 8.310 nan 0.000 0.491 199 P HA 0.197 nan 4.420 nan 0.000 0.272 199 P C 0.345 177.689 177.300 0.073 0.000 1.230 199 P CA -0.585 62.523 63.100 0.012 0.000 0.788 199 P CB 0.427 32.151 31.700 0.039 0.000 0.949 200 L N 0.419 121.676 121.223 0.056 0.000 2.477 200 L HA 0.193 4.541 4.340 0.014 0.000 0.220 200 L C 0.699 177.692 176.870 0.205 0.000 1.106 200 L CA 1.486 56.411 54.840 0.140 0.000 0.851 200 L CB -0.801 41.294 42.059 0.060 0.000 0.994 200 L HN 0.472 nan 8.230 nan 0.000 0.462 201 D N -3.967 116.528 120.400 0.159 0.000 2.596 201 D HA 0.107 4.755 4.640 0.014 0.000 0.262 201 D C 0.680 177.080 176.300 0.167 0.000 1.210 201 D CA 0.172 54.280 54.000 0.180 0.000 0.873 201 D CB 0.617 41.539 40.800 0.203 0.000 1.408 201 D HN -0.141 nan 8.370 nan 0.000 0.441 202 S N -1.052 114.771 115.700 0.204 0.000 2.507 202 S HA 0.010 4.488 4.470 0.014 0.000 0.235 202 S C 0.870 175.517 174.600 0.079 0.000 0.988 202 S CA 0.934 59.233 58.200 0.165 0.000 0.944 202 S CB -0.985 62.300 63.200 0.141 0.000 0.762 202 S HN 0.781 nan 8.310 nan 0.000 0.526 203 T N -0.969 113.623 114.554 0.064 0.000 3.327 203 T HA 0.441 4.799 4.350 0.014 0.000 0.373 203 T C -2.099 172.613 174.700 0.019 0.000 1.589 203 T CA -1.619 60.500 62.100 0.031 0.000 1.497 203 T CB 1.534 70.415 68.868 0.021 0.000 1.032 203 T HN 0.024 nan 8.240 nan 0.000 0.640 204 P HA -0.054 nan 4.420 nan 0.000 0.234 204 P C 0.617 177.908 177.300 -0.014 0.000 1.167 204 P CA 0.772 63.866 63.100 -0.010 0.000 0.763 204 P CB 0.259 31.947 31.700 -0.021 0.000 0.835 205 Q N -0.588 119.208 119.800 -0.006 0.000 2.179 205 Q HA 0.237 4.585 4.340 0.014 0.000 0.213 205 Q C -0.409 175.594 176.000 0.006 0.000 0.833 205 Q CA -0.029 55.768 55.803 -0.009 0.000 0.990 205 Q CB 1.371 30.099 28.738 -0.015 0.000 1.132 205 Q HN 0.064 nan 8.270 nan 0.000 0.493 206 V N 1.148 121.074 119.914 0.020 0.000 2.525 206 V HA 0.255 4.383 4.120 0.014 0.000 0.299 206 V C -0.945 175.184 176.094 0.059 0.000 1.034 206 V CA -0.821 61.501 62.300 0.036 0.000 0.863 206 V CB 1.386 33.218 31.823 0.016 0.000 0.999 206 V HN 0.168 nan 8.190 nan 0.000 0.423 207 F N 6.830 126.737 119.950 -0.071 0.000 2.464 207 F HA 0.505 5.037 4.527 0.009 0.000 0.353 207 F C 0.226 175.989 175.800 -0.063 0.000 1.191 207 F CA -0.363 57.579 58.000 -0.098 0.000 1.147 207 F CB -0.240 38.684 39.000 -0.128 0.000 1.294 207 F HN 0.771 nan 8.300 nan 0.000 0.583 208 D N 0.701 120.899 120.400 -0.336 0.000 2.744 208 D HA 0.203 4.851 4.640 0.014 0.000 0.304 208 D C 0.521 176.683 176.300 -0.230 0.000 1.179 208 D CA -0.224 53.635 54.000 -0.235 0.000 1.024 208 D CB 0.514 41.264 40.800 -0.083 0.000 1.453 208 D HN 0.124 nan 8.370 nan 0.000 0.529 209 T N -3.030 111.464 114.554 -0.100 0.000 3.148 209 T HA -0.061 4.297 4.350 0.014 0.000 0.253 209 T C 1.176 175.929 174.700 0.088 0.000 1.134 209 T CA 0.308 62.417 62.100 0.014 0.000 1.051 209 T CB -0.124 68.725 68.868 -0.032 0.000 0.959 209 T HN 0.181 nan 8.240 nan 0.000 0.525 210 Q N 0.742 120.573 119.800 0.052 0.000 2.173 210 Q HA -0.122 4.227 4.340 0.014 0.000 0.208 210 Q C 1.717 177.783 176.000 0.108 0.000 0.989 210 Q CA 1.396 57.252 55.803 0.088 0.000 0.872 210 Q CB -0.821 27.967 28.738 0.083 0.000 0.909 210 Q HN 0.716 nan 8.270 nan 0.000 0.420 211 F N 0.389 120.296 119.950 -0.073 0.000 2.095 211 F HA -0.276 4.259 4.527 0.014 0.000 0.298 211 F C 1.825 177.553 175.800 -0.120 0.000 1.104 211 F CA 1.404 59.313 58.000 -0.151 0.000 1.232 211 F CB -0.549 38.241 39.000 -0.351 0.000 0.987 211 F HN 0.018 nan 8.300 nan 0.000 0.475 212 Y N 0.195 120.334 120.300 -0.269 0.000 2.242 212 Y HA -0.139 4.421 4.550 0.016 0.000 0.291 212 Y C 2.413 178.317 175.900 0.007 0.000 1.137 212 Y CA 1.648 59.541 58.100 -0.345 0.000 1.181 212 Y CB -0.625 37.566 38.460 -0.447 0.000 0.989 212 Y HN 0.085 nan 8.280 nan 0.000 0.527 213 I N -0.044 120.632 120.570 0.176 0.000 2.163 213 I HA -0.248 3.930 4.170 0.014 0.000 0.240 213 I C 2.023 178.212 176.117 0.120 0.000 1.081 213 I CA 1.534 62.958 61.300 0.207 0.000 1.353 213 I CB -0.392 37.721 38.000 0.188 0.000 1.054 213 I HN 0.201 nan 8.210 nan 0.000 0.407 214 E N 0.409 120.645 120.200 0.061 0.000 2.153 214 E HA -0.190 4.169 4.350 0.014 0.000 0.194 214 E C 2.048 178.589 176.600 -0.097 0.000 0.988 214 E CA 1.850 58.250 56.400 -0.001 0.000 0.811 214 E CB -0.186 29.537 29.700 0.038 0.000 0.746 214 E HN 0.605 nan 8.360 nan 0.000 0.466 215 T N -0.686 113.793 114.554 -0.125 0.000 3.035 215 T HA -0.023 4.336 4.350 0.014 0.000 0.268 215 T C 1.785 176.410 174.700 -0.124 0.000 1.109 215 T CA 0.482 62.488 62.100 -0.158 0.000 1.119 215 T CB -0.047 68.683 68.868 -0.230 0.000 0.900 215 T HN 0.071 nan 8.240 nan 0.000 0.503 216 L N -0.167 121.034 121.223 -0.036 0.000 2.509 216 L HA 0.375 4.724 4.340 0.014 0.000 0.222 216 L C 0.803 177.612 176.870 -0.102 0.000 1.123 216 L CA -0.054 54.752 54.840 -0.057 0.000 0.856 216 L CB -0.109 41.987 42.059 0.063 0.000 0.985 216 L HN 0.250 nan 8.230 nan 0.000 0.456 217 L N 0.495 121.661 121.223 -0.094 0.000 2.452 217 L HA 0.064 4.413 4.340 0.014 0.000 0.267 217 L C 0.592 177.390 176.870 -0.120 0.000 1.188 217 L CA -0.115 54.664 54.840 -0.102 0.000 0.821 217 L CB 0.375 42.392 42.059 -0.070 0.000 1.102 217 L HN 0.015 nan 8.230 nan 0.000 0.470 218 K N 1.303 121.640 120.400 -0.106 0.000 2.489 218 K HA 0.090 4.418 4.320 0.014 0.000 0.278 218 K C 0.304 176.837 176.600 -0.112 0.000 1.000 218 K CA -0.106 56.119 56.287 -0.103 0.000 1.012 218 K CB 0.315 32.766 32.500 -0.081 0.000 0.903 218 K HN 0.758 nan 8.250 nan 0.000 0.485 219 G N 1.272 109.999 108.800 -0.121 0.000 2.358 219 G HA2 0.165 4.133 3.960 0.014 0.000 0.273 219 G HA3 0.165 4.133 3.960 0.014 0.000 0.273 219 G C 0.712 175.550 174.900 -0.102 0.000 1.215 219 G CA -0.369 44.651 45.100 -0.133 0.000 0.910 219 G HN 0.733 nan 8.290 nan 0.000 0.467 220 T N -1.393 113.105 114.554 -0.094 0.000 2.993 220 T HA 0.220 4.578 4.350 0.014 0.000 0.260 220 T C 0.796 175.464 174.700 -0.053 0.000 0.939 220 T CA 0.185 62.248 62.100 -0.062 0.000 0.886 220 T CB 0.563 69.408 68.868 -0.039 0.000 1.209 220 T HN 0.385 nan 8.240 nan 0.000 0.518 221 T N 2.149 116.662 114.554 -0.069 0.000 2.888 221 T HA 0.575 4.934 4.350 0.014 0.000 0.284 221 T C -1.147 173.512 174.700 -0.068 0.000 1.017 221 T CA -0.629 61.442 62.100 -0.050 0.000 1.022 221 T CB 2.408 71.261 68.868 -0.025 0.000 1.013 221 T HN 0.267 nan 8.240 nan 0.000 0.465 222 Q N 2.935 122.710 119.800 -0.042 0.000 2.425 222 Q HA 0.272 4.620 4.340 0.014 0.000 0.254 222 Q C -1.671 174.321 176.000 -0.013 0.000 1.032 222 Q CA -2.283 53.495 55.803 -0.043 0.000 0.798 222 Q CB 1.217 29.939 28.738 -0.027 0.000 1.210 222 Q HN 0.336 nan 8.270 nan 0.000 0.491 223 P HA 0.014 nan 4.420 nan 0.000 0.225 223 P C 0.300 177.634 177.300 0.057 0.000 1.156 223 P CA 0.479 63.600 63.100 0.035 0.000 0.787 223 P CB 0.468 32.200 31.700 0.053 0.000 0.802 224 G N 0.215 109.049 108.800 0.056 0.000 2.597 224 G HA2 0.417 4.386 3.960 0.014 0.000 0.317 224 G HA3 0.417 4.386 3.960 0.014 0.000 0.317 224 G C -2.076 172.854 174.900 0.050 0.000 1.230 224 G CA -1.400 43.742 45.100 0.070 0.000 0.996 224 G HN -0.212 nan 8.290 nan 0.000 0.490 225 P HA 0.011 nan 4.420 nan 0.000 0.221 225 P C 0.546 177.868 177.300 0.036 0.000 1.145 225 P CA 1.327 64.451 63.100 0.040 0.000 0.795 225 P CB 0.231 31.956 31.700 0.043 0.000 0.775 226 S N -2.731 112.996 115.700 0.045 0.000 2.625 226 S HA 0.492 4.970 4.470 0.014 0.000 0.271 226 S C -1.344 173.282 174.600 0.043 0.000 1.161 226 S CA -1.003 57.221 58.200 0.040 0.000 0.820 226 S CB 0.762 63.990 63.200 0.046 0.000 1.137 226 S HN -0.181 nan 8.310 nan 0.000 0.470 227 L N 2.538 123.778 121.223 0.028 0.000 2.261 227 L HA 0.653 5.001 4.340 0.014 0.000 0.289 227 L C 0.945 177.849 176.870 0.057 0.000 1.059 227 L CA 0.439 55.286 54.840 0.012 0.000 0.816 227 L CB 0.343 42.387 42.059 -0.024 0.000 1.191 227 L HN 1.080 nan 8.230 nan 0.000 0.431 228 G N 3.207 112.070 108.800 0.106 0.000 2.570 228 G HA2 0.016 3.984 3.960 0.014 0.000 0.276 228 G HA3 0.016 3.984 3.960 0.014 0.000 0.276 228 G C -0.463 174.549 174.900 0.186 0.000 1.346 228 G CA -0.565 44.640 45.100 0.174 0.000 1.034 228 G HN 0.497 nan 8.290 nan 0.000 0.512 229 F N 0.766 120.780 119.950 0.107 0.000 2.538 229 F HA 0.376 4.910 4.527 0.012 0.000 0.371 229 F C 1.059 176.932 175.800 0.122 0.000 1.087 229 F CA 0.122 58.177 58.000 0.092 0.000 1.250 229 F CB 0.423 39.472 39.000 0.082 0.000 1.110 229 F HN 1.174 nan 8.300 nan 0.000 0.570 230 A N 3.446 125.823 122.820 -0.739 0.000 2.872 230 A HA -0.293 4.035 4.320 0.014 0.000 0.273 230 A C 0.397 177.851 177.584 -0.217 0.000 1.442 230 A CA 1.201 52.875 52.037 -0.605 0.000 0.801 230 A CB -2.404 16.098 19.000 -0.831 0.000 1.031 230 A HN 0.876 nan 8.150 nan 0.000 0.582 231 E N -0.075 120.023 120.200 -0.169 0.000 2.191 231 E HA 0.548 4.906 4.350 0.014 0.000 0.274 231 E C -0.169 176.266 176.600 -0.275 0.000 0.948 231 E CA -0.710 55.516 56.400 -0.290 0.000 0.802 231 E CB 0.771 30.308 29.700 -0.272 0.000 1.137 231 E HN 0.418 nan 8.360 nan 0.000 0.397 232 E N 2.042 122.035 120.200 -0.345 0.000 2.355 232 E HA 0.302 4.661 4.350 0.014 0.000 0.261 232 E C -0.723 175.716 176.600 -0.267 0.000 0.943 232 E CA -0.986 55.266 56.400 -0.246 0.000 0.806 232 E CB 1.031 30.606 29.700 -0.208 0.000 1.286 232 E HN 0.368 nan 8.360 nan 0.000 0.424 233 L N 1.155 122.261 121.223 -0.195 0.000 2.456 233 L HA 0.117 4.466 4.340 0.014 0.000 0.272 233 L C 0.894 177.639 176.870 -0.209 0.000 1.189 233 L CA 0.465 55.198 54.840 -0.178 0.000 0.846 233 L CB 0.244 42.225 42.059 -0.129 0.000 1.111 233 L HN 0.546 nan 8.230 nan 0.000 0.475 234 S N 3.604 119.175 115.700 -0.215 0.000 2.747 234 S HA 0.636 5.114 4.470 0.014 0.000 0.300 234 S C -2.019 172.411 174.600 -0.282 0.000 1.121 234 S CA -1.073 56.967 58.200 -0.267 0.000 0.995 234 S CB 1.696 64.730 63.200 -0.277 0.000 1.113 234 S HN 0.550 nan 8.310 nan 0.000 0.547 235 P HA 0.218 nan 4.420 nan 0.000 0.235 235 P C -0.352 176.795 177.300 -0.254 0.000 1.177 235 P CA 0.455 63.318 63.100 -0.395 0.000 0.785 235 P CB -0.349 31.066 31.700 -0.475 0.000 0.885 236 F N -3.843 116.097 119.950 -0.016 0.000 2.693 236 F HA 0.654 5.187 4.527 0.009 0.000 0.309 236 F C -3.186 172.614 175.800 0.001 0.000 1.129 236 F CA -3.406 54.590 58.000 -0.007 0.000 0.948 236 F CB -0.278 38.721 39.000 -0.002 0.000 1.315 236 F HN -0.450 nan 8.300 nan 0.000 0.447 237 P HA 0.224 nan 4.420 nan 0.000 0.264 237 P C 0.777 178.186 177.300 0.181 0.000 1.183 237 P CA 2.158 65.348 63.100 0.149 0.000 0.763 237 P CB 0.701 32.467 31.700 0.111 0.000 0.807 238 G N 1.515 110.393 108.800 0.129 0.000 2.253 238 G HA2 -0.270 3.698 3.960 0.014 0.000 0.251 238 G HA3 -0.270 3.698 3.960 0.014 0.000 0.251 238 G C 0.188 175.174 174.900 0.143 0.000 0.998 238 G CA 0.174 45.352 45.100 0.131 0.000 0.621 238 G HN 0.642 nan 8.290 nan 0.000 0.524 239 E N -0.177 120.105 120.200 0.137 0.000 2.216 239 E HA 0.628 4.986 4.350 0.014 0.000 0.279 239 E C -0.948 175.689 176.600 0.063 0.000 0.997 239 E CA -1.104 55.347 56.400 0.085 0.000 0.817 239 E CB 0.571 30.240 29.700 -0.052 0.000 1.096 239 E HN 0.211 nan 8.360 nan 0.000 0.393 240 F N 4.002 123.930 119.950 -0.038 0.000 2.436 240 F HA 0.416 4.953 4.527 0.017 0.000 0.340 240 F C -0.532 175.244 175.800 -0.041 0.000 1.113 240 F CA -0.827 57.150 58.000 -0.039 0.000 1.022 240 F CB 1.105 40.087 39.000 -0.030 0.000 1.128 240 F HN 0.400 nan 8.300 nan 0.000 0.466 241 R N 7.868 128.056 120.500 -0.518 0.000 2.360 241 R HA 0.401 4.750 4.340 0.014 0.000 0.318 241 R C -0.945 175.126 176.300 -0.380 0.000 0.950 241 R CA -0.723 55.207 56.100 -0.283 0.000 0.837 241 R CB 1.152 31.298 30.300 -0.257 0.000 1.165 241 R HN 0.930 nan 8.270 nan 0.000 0.458 242 M N 4.183 123.809 119.600 0.044 0.000 2.233 242 M HA 0.118 4.607 4.480 0.014 0.000 0.350 242 M C 1.424 177.732 176.300 0.013 0.000 1.176 242 M CA 0.211 55.608 55.300 0.162 0.000 1.150 242 M CB 1.021 33.815 32.600 0.322 0.000 1.530 242 M HN 0.728 nan 8.290 nan 0.000 0.459 243 R N 1.243 121.715 120.500 -0.047 0.000 2.091 243 R HA -0.158 4.191 4.340 0.014 0.000 0.238 243 R C 1.872 178.143 176.300 -0.047 0.000 1.136 243 R CA 2.490 58.538 56.100 -0.087 0.000 0.959 243 R CB -0.153 30.066 30.300 -0.136 0.000 0.856 243 R HN 0.946 nan 8.270 nan 0.000 0.437 244 S N 0.347 116.054 115.700 0.012 0.000 2.382 244 S HA -0.129 4.349 4.470 0.014 0.000 0.228 244 S C 1.407 176.030 174.600 0.039 0.000 1.027 244 S CA 1.341 59.564 58.200 0.038 0.000 0.991 244 S CB -0.259 63.001 63.200 0.100 0.000 0.823 244 S HN 0.324 nan 8.310 nan 0.000 0.469 245 D N 2.450 122.920 120.400 0.117 0.000 2.117 245 D HA 0.082 4.730 4.640 0.014 0.000 0.198 245 D C 2.321 178.506 176.300 -0.191 0.000 0.982 245 D CA 1.408 55.497 54.000 0.148 0.000 0.828 245 D CB -0.720 40.333 40.800 0.421 0.000 0.967 245 D HN 0.520 nan 8.370 nan 0.000 0.464 246 A N 0.726 123.456 122.820 -0.150 0.000 1.883 246 A HA -0.140 4.188 4.320 0.014 0.000 0.217 246 A C 2.401 179.813 177.584 -0.286 0.000 1.186 246 A CA 1.048 52.945 52.037 -0.232 0.000 0.624 246 A CB -0.795 18.103 19.000 -0.170 0.000 0.822 246 A HN 0.208 nan 8.150 nan 0.000 0.444 247 L N -0.870 120.225 121.223 -0.213 0.000 2.072 247 L HA -0.108 4.240 4.340 0.014 0.000 0.205 247 L C 2.539 179.259 176.870 -0.251 0.000 1.079 247 L CA 0.771 55.497 54.840 -0.190 0.000 0.752 247 L CB -0.460 41.532 42.059 -0.111 0.000 0.906 247 L HN 0.354 nan 8.230 nan 0.000 0.436 248 L N -0.315 120.727 121.223 -0.302 0.000 2.083 248 L HA -0.192 4.157 4.340 0.014 0.000 0.209 248 L C 2.854 179.311 176.870 -0.689 0.000 1.083 248 L CA 1.116 55.754 54.840 -0.336 0.000 0.752 248 L CB -0.678 41.288 42.059 -0.155 0.000 0.899 248 L HN 0.245 nan 8.230 nan 0.000 0.433 249 A N 0.160 122.215 122.820 -1.274 0.000 1.972 249 A HA -0.187 4.141 4.320 0.014 0.000 0.219 249 A C 2.289 179.493 177.584 -0.633 0.000 1.169 249 A CA 1.595 52.684 52.037 -1.580 0.000 0.635 249 A CB -0.342 17.783 19.000 -1.457 0.000 0.810 249 A HN 0.409 nan 8.150 nan 0.000 0.446 250 R N -0.854 119.399 120.500 -0.411 0.000 2.335 250 R HA 0.118 4.466 4.340 0.014 0.000 0.210 250 R C 0.046 176.262 176.300 -0.141 0.000 0.892 250 R CA -0.040 55.927 56.100 -0.222 0.000 1.048 250 R CB 0.213 30.399 30.300 -0.191 0.000 1.067 250 R HN 0.450 nan 8.270 nan 0.000 0.524 251 D N 0.920 121.237 120.400 -0.139 0.000 2.424 251 D HA -0.046 4.602 4.640 0.014 0.000 0.244 251 D C 0.976 177.255 176.300 -0.034 0.000 1.134 251 D CA 0.215 54.171 54.000 -0.073 0.000 0.881 251 D CB 1.282 42.047 40.800 -0.058 0.000 1.191 251 D HN 0.112 nan 8.370 nan 0.000 0.445 252 S N 4.145 119.834 115.700 -0.018 0.000 2.419 252 S HA -0.212 4.267 4.470 0.014 0.000 0.235 252 S C 1.613 176.224 174.600 0.018 0.000 1.019 252 S CA 0.840 59.041 58.200 0.001 0.000 0.982 252 S CB -0.078 63.123 63.200 0.001 0.000 0.789 252 S HN 0.559 nan 8.310 nan 0.000 0.490 253 R N 0.935 121.448 120.500 0.021 0.000 2.236 253 R HA 0.056 4.405 4.340 0.014 0.000 0.208 253 R C 1.745 178.082 176.300 0.062 0.000 1.036 253 R CA 1.479 57.602 56.100 0.039 0.000 1.001 253 R CB -0.229 30.094 30.300 0.038 0.000 0.896 253 R HN 0.798 nan 8.270 nan 0.000 0.464 254 T N -4.639 109.955 114.554 0.066 0.000 3.009 254 T HA 0.325 4.684 4.350 0.014 0.000 0.267 254 T C 1.748 176.541 174.700 0.156 0.000 0.942 254 T CA 0.190 62.364 62.100 0.124 0.000 0.883 254 T CB 0.556 69.517 68.868 0.155 0.000 1.192 254 T HN 0.077 nan 8.240 nan 0.000 0.524 255 A N 1.331 124.201 122.820 0.082 0.000 1.892 255 A HA -0.123 4.205 4.320 0.014 0.000 0.218 255 A C 2.492 180.169 177.584 0.154 0.000 1.188 255 A CA 1.946 54.035 52.037 0.086 0.000 0.631 255 A CB -1.534 17.480 19.000 0.023 0.000 0.822 255 A HN 0.692 nan 8.150 nan 0.000 0.447 256 c N -1.660 117.006 118.600 0.110 0.000 2.425 256 c HA -0.014 4.564 4.570 0.014 0.000 0.277 256 c C 2.781 176.925 174.090 0.090 0.000 1.280 256 c CA 1.276 57.660 56.329 0.090 0.000 1.744 256 c CB -1.235 41.308 42.510 0.056 0.000 1.989 256 c HN 0.714 nan 8.230 nan 0.000 0.491 257 R N 0.240 120.806 120.500 0.109 0.000 2.075 257 R HA -0.103 4.246 4.340 0.014 0.000 0.232 257 R C 2.182 178.517 176.300 0.057 0.000 1.126 257 R CA 1.415 57.556 56.100 0.067 0.000 0.963 257 R CB -0.824 29.530 30.300 0.091 0.000 0.858 257 R HN 0.733 nan 8.270 nan 0.000 0.435 258 W N 1.388 122.684 121.300 -0.008 0.000 2.335 258 W HA -0.232 4.436 4.660 0.013 0.000 0.311 258 W C 1.821 178.316 176.519 -0.041 0.000 1.213 258 W CA 2.088 59.450 57.345 0.027 0.000 1.274 258 W CB -0.469 29.060 29.460 0.114 0.000 1.148 258 W HN 0.360 nan 8.180 nan 0.000 0.498 259 Q N 0.354 120.313 119.800 0.266 0.000 2.084 259 Q HA -0.193 4.156 4.340 0.014 0.000 0.202 259 Q C 2.289 178.243 176.000 -0.076 0.000 0.978 259 Q CA 2.623 58.512 55.803 0.143 0.000 0.844 259 Q CB -0.365 28.470 28.738 0.162 0.000 0.898 259 Q HN 0.198 nan 8.270 nan 0.000 0.426 260 S N -0.567 115.079 115.700 -0.091 0.000 2.507 260 S HA -0.047 4.431 4.470 0.014 0.000 0.235 260 S C 1.639 176.096 174.600 -0.238 0.000 0.988 260 S CA 0.556 58.666 58.200 -0.149 0.000 0.944 260 S CB 0.011 63.151 63.200 -0.101 0.000 0.762 260 S HN 0.327 nan 8.310 nan 0.000 0.526 261 M N 2.457 121.838 119.600 -0.366 0.000 2.561 261 M HA 0.088 4.576 4.480 0.014 0.000 0.238 261 M C 2.028 178.057 176.300 -0.450 0.000 1.131 261 M CA 1.098 56.039 55.300 -0.597 0.000 1.046 261 M CB -1.082 30.687 32.600 -1.385 0.000 1.532 261 M HN 0.712 nan 8.290 nan 0.000 0.497 262 T N -2.361 112.027 114.554 -0.277 0.000 2.937 262 T HA -0.020 4.338 4.350 0.014 0.000 0.260 262 T C 1.824 176.434 174.700 -0.151 0.000 1.051 262 T CA 1.381 63.388 62.100 -0.155 0.000 1.141 262 T CB -0.332 68.459 68.868 -0.129 0.000 0.879 262 T HN 0.377 nan 8.240 nan 0.000 0.459 263 S N 0.234 115.817 115.700 -0.194 0.000 2.503 263 S HA 0.290 4.768 4.470 0.014 0.000 0.217 263 S C 0.888 175.423 174.600 -0.109 0.000 0.999 263 S CA -0.194 57.917 58.200 -0.149 0.000 0.914 263 S CB -0.052 63.044 63.200 -0.174 0.000 0.782 263 S HN 0.423 nan 8.310 nan 0.000 0.520 264 S N 0.782 116.411 115.700 -0.119 0.000 2.707 264 S HA 0.451 4.929 4.470 0.014 0.000 0.303 264 S C 0.270 174.816 174.600 -0.091 0.000 1.132 264 S CA -0.806 57.340 58.200 -0.090 0.000 1.046 264 S CB 0.865 64.017 63.200 -0.081 0.000 1.004 264 S HN 0.216 nan 8.310 nan 0.000 0.483 265 N N 3.030 121.690 118.700 -0.067 0.000 2.244 265 N HA -0.100 4.648 4.740 0.014 0.000 0.183 265 N C 1.515 177.010 175.510 -0.024 0.000 1.016 265 N CA 1.048 54.062 53.050 -0.061 0.000 0.866 265 N CB -0.130 38.335 38.487 -0.037 0.000 0.980 265 N HN 0.780 nan 8.380 nan 0.000 0.430 266 E N 1.026 121.217 120.200 -0.016 0.000 2.051 266 E HA -0.070 4.288 4.350 0.014 0.000 0.192 266 E C 1.877 178.479 176.600 0.003 0.000 0.991 266 E CA 0.879 57.282 56.400 0.004 0.000 0.799 266 E CB -0.241 29.457 29.700 -0.004 0.000 0.748 266 E HN 0.016 nan 8.360 nan 0.000 0.449 267 V N 1.111 121.008 119.914 -0.028 0.000 2.343 267 V HA -0.264 3.864 4.120 0.014 0.000 0.247 267 V C 2.553 178.625 176.094 -0.037 0.000 1.051 267 V CA 2.102 64.380 62.300 -0.038 0.000 1.036 267 V CB -0.598 31.183 31.823 -0.069 0.000 0.654 267 V HN 0.437 nan 8.190 nan 0.000 0.451 268 M N 0.533 120.090 119.600 -0.071 0.000 2.086 268 M HA -0.120 4.368 4.480 0.014 0.000 0.261 268 M C 2.097 178.449 176.300 0.087 0.000 1.067 268 M CA 2.436 57.688 55.300 -0.081 0.000 1.116 268 M CB -0.659 31.831 32.600 -0.185 0.000 1.348 268 M HN 0.392 nan 8.290 nan 0.000 0.407 269 G N -0.121 108.765 108.800 0.144 0.000 2.459 269 G HA2 -0.268 3.701 3.960 0.014 0.000 0.217 269 G HA3 -0.268 3.701 3.960 0.014 0.000 0.217 269 G C 1.270 176.298 174.900 0.213 0.000 1.183 269 G CA 0.954 46.230 45.100 0.292 0.000 0.776 269 G HN 0.626 nan 8.290 nan 0.000 0.552 270 Q N -0.105 119.763 119.800 0.113 0.000 2.061 270 Q HA -0.106 4.242 4.340 0.014 0.000 0.204 270 Q C 2.845 178.892 176.000 0.078 0.000 0.984 270 Q CA 1.349 57.197 55.803 0.074 0.000 0.846 270 Q CB -0.191 28.569 28.738 0.037 0.000 0.902 270 Q HN 0.413 nan 8.270 nan 0.000 0.421 271 R N -0.326 120.222 120.500 0.079 0.000 2.070 271 R HA -0.190 4.158 4.340 0.014 0.000 0.233 271 R C 2.225 178.596 176.300 0.119 0.000 1.137 271 R CA 1.743 57.886 56.100 0.071 0.000 0.945 271 R CB -0.555 29.767 30.300 0.036 0.000 0.845 271 R HN 0.331 nan 8.270 nan 0.000 0.430 272 Y N 1.617 121.946 120.300 0.050 0.000 2.128 272 Y HA -0.315 4.245 4.550 0.016 0.000 0.284 272 Y C 2.644 178.564 175.900 0.032 0.000 1.154 272 Y CA 1.821 59.961 58.100 0.068 0.000 1.149 272 Y CB -0.115 38.465 38.460 0.199 0.000 0.976 272 Y HN -0.062 nan 8.280 nan 0.000 0.505 273 R N 0.468 120.997 120.500 0.049 0.000 2.103 273 R HA -0.236 4.112 4.340 0.014 0.000 0.242 273 R C 2.299 178.539 176.300 -0.101 0.000 1.142 273 R CA 1.550 57.603 56.100 -0.079 0.000 0.960 273 R CB -0.657 29.652 30.300 0.014 0.000 0.858 273 R HN 0.498 nan 8.270 nan 0.000 0.439 274 A N 0.592 123.392 122.820 -0.034 0.000 1.898 274 A HA -0.067 4.261 4.320 0.014 0.000 0.216 274 A C 2.370 179.947 177.584 -0.011 0.000 1.181 274 A CA 1.612 53.640 52.037 -0.015 0.000 0.620 274 A CB -0.747 18.261 19.000 0.014 0.000 0.819 274 A HN 0.554 nan 8.150 nan 0.000 0.442 275 A N -0.825 121.980 122.820 -0.025 0.000 1.902 275 A HA -0.125 4.203 4.320 0.014 0.000 0.217 275 A C 2.181 179.742 177.584 -0.039 0.000 1.181 275 A CA 1.973 54.017 52.037 0.012 0.000 0.623 275 A CB -0.493 18.479 19.000 -0.047 0.000 0.818 275 A HN 0.421 nan 8.150 nan 0.000 0.443 276 M N -0.386 119.068 119.600 -0.243 0.000 2.159 276 M HA -0.118 4.370 4.480 0.014 0.000 0.263 276 M C 2.475 178.719 176.300 -0.093 0.000 1.063 276 M CA 1.548 56.694 55.300 -0.257 0.000 1.110 276 M CB -1.465 30.834 32.600 -0.501 0.000 1.374 276 M HN 0.501 nan 8.290 nan 0.000 0.411 277 A N 0.009 122.784 122.820 -0.075 0.000 1.972 277 A HA -0.200 4.128 4.320 0.014 0.000 0.219 277 A C 2.302 179.887 177.584 0.002 0.000 1.169 277 A CA 1.959 53.973 52.037 -0.039 0.000 0.635 277 A CB -0.583 18.393 19.000 -0.040 0.000 0.810 277 A HN 0.512 nan 8.150 nan 0.000 0.446 278 K N -0.896 119.534 120.400 0.050 0.000 2.103 278 K HA -0.008 4.321 4.320 0.014 0.000 0.204 278 K C 2.031 178.706 176.600 0.125 0.000 1.052 278 K CA 1.480 57.811 56.287 0.073 0.000 0.945 278 K CB -0.220 32.357 32.500 0.128 0.000 0.722 278 K HN 0.469 nan 8.250 nan 0.000 0.443 279 M N 0.759 120.516 119.600 0.263 0.000 2.319 279 M HA -0.107 4.382 4.480 0.014 0.000 0.265 279 M C 1.672 178.064 176.300 0.153 0.000 1.068 279 M CA 1.594 57.097 55.300 0.338 0.000 1.118 279 M CB 0.033 32.822 32.600 0.315 0.000 1.395 279 M HN 0.252 nan 8.290 nan 0.000 0.435 280 S N -0.254 115.491 115.700 0.074 0.000 2.447 280 S HA -0.060 4.418 4.470 0.014 0.000 0.233 280 S C 1.229 175.839 174.600 0.017 0.000 1.006 280 S CA 0.911 59.130 58.200 0.032 0.000 0.957 280 S CB -0.929 62.262 63.200 -0.014 0.000 0.773 280 S HN 0.547 nan 8.310 nan 0.000 0.507 281 V N -1.422 118.506 119.914 0.023 0.000 3.319 281 V HA 0.484 4.612 4.120 0.014 0.000 0.317 281 V C 0.256 176.380 176.094 0.049 0.000 1.411 281 V CA -0.676 61.656 62.300 0.053 0.000 1.112 281 V CB -0.836 30.989 31.823 0.005 0.000 1.031 281 V HN 0.361 nan 8.190 nan 0.000 0.448 282 L N 2.821 124.012 121.223 -0.054 0.000 2.534 282 L HA 0.496 4.844 4.340 0.014 0.000 0.271 282 L C 1.498 178.087 176.870 -0.468 0.000 1.178 282 L CA 1.346 55.938 54.840 -0.414 0.000 0.907 282 L CB 0.197 42.042 42.059 -0.356 0.000 1.164 282 L HN 0.595 nan 8.230 nan 0.000 0.482 283 G N 2.501 110.781 108.800 -0.866 0.000 2.176 283 G HA2 -0.258 3.710 3.960 0.014 0.000 0.232 283 G HA3 -0.258 3.710 3.960 0.014 0.000 0.232 283 G C -0.184 174.218 174.900 -0.830 0.000 0.986 283 G CA -0.396 44.276 45.100 -0.713 0.000 0.643 283 G HN 0.457 nan 8.290 nan 0.000 0.522 284 F N -0.240 119.619 119.950 -0.152 0.000 2.675 284 F HA 0.681 5.216 4.527 0.014 0.000 0.324 284 F C -0.395 175.361 175.800 -0.072 0.000 1.106 284 F CA -0.965 56.990 58.000 -0.075 0.000 0.970 284 F CB 1.535 40.496 39.000 -0.065 0.000 1.385 284 F HN -0.062 nan 8.300 nan 0.000 0.489 285 D N 0.176 120.679 120.400 0.173 0.000 2.440 285 D HA 0.263 4.912 4.640 0.014 0.000 0.239 285 D C 0.807 177.140 176.300 0.054 0.000 1.084 285 D CA -0.675 53.369 54.000 0.073 0.000 0.843 285 D CB 1.042 41.875 40.800 0.055 0.000 1.097 285 D HN 0.587 nan 8.370 nan 0.000 0.531 286 R N 2.977 123.487 120.500 0.017 0.000 2.159 286 R HA -0.127 4.221 4.340 0.014 0.000 0.237 286 R C 0.528 176.811 176.300 -0.028 0.000 1.131 286 R CA 0.799 56.886 56.100 -0.022 0.000 0.982 286 R CB -0.343 29.936 30.300 -0.036 0.000 0.868 286 R HN 0.196 nan 8.270 nan 0.000 0.453 287 N N 1.142 119.835 118.700 -0.011 0.000 2.520 287 N HA -0.045 4.703 4.740 0.014 0.000 0.185 287 N C 1.271 176.774 175.510 -0.011 0.000 1.068 287 N CA 1.314 54.357 53.050 -0.012 0.000 0.911 287 N CB 0.141 38.626 38.487 -0.004 0.000 0.961 287 N HN 0.473 nan 8.380 nan 0.000 0.446 288 A N -0.191 122.628 122.820 -0.003 0.000 2.147 288 A HA 0.226 4.554 4.320 0.014 0.000 0.211 288 A C 0.859 178.427 177.584 -0.027 0.000 1.160 288 A CA -0.027 52.011 52.037 0.001 0.000 0.781 288 A CB 0.123 19.143 19.000 0.033 0.000 0.842 288 A HN 0.099 nan 8.150 nan 0.000 0.475 289 L N -0.163 121.025 121.223 -0.058 0.000 2.439 289 L HA 0.364 4.712 4.340 0.014 0.000 0.259 289 L C -0.048 176.756 176.870 -0.110 0.000 1.129 289 L CA -0.455 54.318 54.840 -0.112 0.000 0.803 289 L CB 1.245 43.198 42.059 -0.176 0.000 1.161 289 L HN -0.047 nan 8.230 nan 0.000 0.462 290 T N -0.174 114.296 114.554 -0.140 0.000 2.794 290 T HA 0.134 4.492 4.350 0.014 0.000 0.280 290 T C -0.554 174.037 174.700 -0.182 0.000 0.987 290 T CA -0.417 61.611 62.100 -0.119 0.000 0.993 290 T CB 1.179 70.001 68.868 -0.076 0.000 0.939 290 T HN 0.397 nan 8.240 nan 0.000 0.449 291 D N 1.844 122.165 120.400 -0.132 0.000 2.338 291 D HA 0.138 4.786 4.640 0.014 0.000 0.255 291 D C -0.202 176.035 176.300 -0.106 0.000 1.237 291 D CA -0.511 53.404 54.000 -0.142 0.000 0.883 291 D CB 0.317 41.069 40.800 -0.081 0.000 1.087 291 D HN 0.494 nan 8.370 nan 0.000 0.485 292 c N 3.198 121.702 118.600 -0.160 0.000 2.557 292 c HA 0.180 4.759 4.570 0.014 0.000 0.281 292 c C 1.997 176.164 174.090 0.129 0.000 1.490 292 c CA -0.432 55.894 56.329 -0.005 0.000 1.771 292 c CB -1.199 41.313 42.510 0.003 0.000 2.887 292 c HN 0.580 nan 8.230 nan 0.000 0.527 293 S N 1.931 117.666 115.700 0.058 0.000 2.419 293 S HA -0.176 4.303 4.470 0.014 0.000 0.233 293 S C 1.572 176.206 174.600 0.058 0.000 1.016 293 S CA 2.015 60.260 58.200 0.074 0.000 0.974 293 S CB -0.258 62.956 63.200 0.024 0.000 0.786 293 S HN 0.934 nan 8.310 nan 0.000 0.492 294 D N 1.074 121.510 120.400 0.061 0.000 2.351 294 D HA -0.066 4.582 4.640 0.014 0.000 0.216 294 D C 1.360 177.708 176.300 0.080 0.000 0.968 294 D CA 0.402 54.446 54.000 0.073 0.000 0.899 294 D CB -0.306 40.551 40.800 0.095 0.000 0.907 294 D HN 0.277 nan 8.370 nan 0.000 0.514 295 V N 0.610 120.538 119.914 0.023 0.000 2.719 295 V HA -0.031 4.098 4.120 0.014 0.000 0.252 295 V C 1.099 177.164 176.094 -0.048 0.000 1.065 295 V CA 0.349 62.587 62.300 -0.104 0.000 1.086 295 V CB -0.480 31.179 31.823 -0.273 0.000 0.700 295 V HN 0.271 nan 8.190 nan 0.000 0.467 296 I N 3.430 123.963 120.570 -0.062 0.000 2.598 296 I HA 0.165 4.344 4.170 0.014 0.000 0.284 296 I C -1.705 174.370 176.117 -0.070 0.000 1.140 296 I CA -2.193 59.026 61.300 -0.135 0.000 1.420 296 I CB -0.227 37.679 38.000 -0.156 0.000 1.387 296 I HN 0.194 nan 8.210 nan 0.000 0.553 297 P HA 0.205 nan 4.420 nan 0.000 0.276 297 P C -0.319 176.947 177.300 -0.057 0.000 1.252 297 P CA -0.462 62.615 63.100 -0.037 0.000 0.802 297 P CB 0.974 32.654 31.700 -0.033 0.000 1.035 298 S N -0.352 115.328 115.700 -0.034 0.000 2.610 298 S HA 0.533 5.012 4.470 0.014 0.000 0.273 298 S C 0.207 174.778 174.600 -0.048 0.000 1.274 298 S CA -0.428 57.750 58.200 -0.038 0.000 1.023 298 S CB 0.488 63.677 63.200 -0.018 0.000 0.962 298 S HN 0.648 nan 8.310 nan 0.000 0.523 299 A N 1.899 124.686 122.820 -0.054 0.000 2.293 299 A HA 0.623 4.952 4.320 0.014 0.000 0.302 299 A C 0.324 177.889 177.584 -0.031 0.000 1.119 299 A CA -0.765 51.238 52.037 -0.056 0.000 0.823 299 A CB 0.179 19.137 19.000 -0.070 0.000 1.097 299 A HN 0.933 nan 8.150 nan 0.000 0.491 300 V N 0.582 120.480 119.914 -0.027 0.000 2.963 300 V HA 0.419 4.548 4.120 0.014 0.000 0.306 300 V C 0.747 176.837 176.094 -0.006 0.000 1.077 300 V CA -0.026 62.265 62.300 -0.015 0.000 1.124 300 V CB 0.721 32.535 31.823 -0.014 0.000 0.987 300 V HN 0.930 nan 8.190 nan 0.000 0.487 301 S N 2.429 118.129 115.700 -0.001 0.000 2.576 301 S HA 0.170 4.649 4.470 0.014 0.000 0.276 301 S C 0.090 174.694 174.600 0.007 0.000 1.339 301 S CA -0.411 57.792 58.200 0.005 0.000 1.039 301 S CB -0.151 63.051 63.200 0.004 0.000 0.902 301 S HN 1.120 nan 8.310 nan 0.000 0.516 302 N N 3.462 122.170 118.700 0.013 0.000 2.479 302 N HA 0.243 4.991 4.740 0.014 0.000 0.261 302 N C -0.424 175.090 175.510 0.006 0.000 0.979 302 N CA -0.575 52.482 53.050 0.011 0.000 0.930 302 N CB 0.387 38.886 38.487 0.020 0.000 1.172 302 N HN 0.570 nan 8.380 nan 0.000 0.499 303 N N 1.850 120.551 118.700 0.002 0.000 2.236 303 N HA 0.063 4.811 4.740 0.014 0.000 0.196 303 N C 0.013 175.521 175.510 -0.003 0.000 1.114 303 N CA -0.094 52.956 53.050 -0.001 0.000 0.859 303 N CB 0.806 39.293 38.487 -0.001 0.000 0.982 303 N HN 0.521 nan 8.380 nan 0.000 0.493 304 A N 0.836 123.654 122.820 -0.003 0.000 2.462 304 A HA 0.571 4.899 4.320 0.014 0.000 0.243 304 A C 0.474 178.055 177.584 -0.005 0.000 1.076 304 A CA -0.326 51.709 52.037 -0.004 0.000 0.773 304 A CB 0.281 19.279 19.000 -0.003 0.000 1.010 304 A HN 0.224 nan 8.150 nan 0.000 0.493 305 A N 3.340 126.157 122.820 -0.005 0.000 2.316 305 A HA 0.650 4.979 4.320 0.014 0.000 0.284 305 A C -2.376 175.207 177.584 -0.002 0.000 1.115 305 A CA -1.521 50.513 52.037 -0.006 0.000 0.812 305 A CB -0.358 18.639 19.000 -0.005 0.000 1.064 305 A HN 0.651 nan 8.150 nan 0.000 0.489 306 P HA 0.293 nan 4.420 nan 0.000 0.268 306 P C -0.645 176.668 177.300 0.023 0.000 1.204 306 P CA 0.175 63.278 63.100 0.005 0.000 0.768 306 P CB 0.692 32.386 31.700 -0.010 0.000 0.842 307 V N 0.990 120.927 119.914 0.040 0.000 3.007 307 V HA 0.541 4.669 4.120 0.014 0.000 0.311 307 V C -0.592 175.548 176.094 0.076 0.000 1.120 307 V CA -1.020 61.309 62.300 0.049 0.000 0.980 307 V CB 2.161 34.000 31.823 0.026 0.000 1.033 307 V HN 0.262 nan 8.190 nan 0.000 0.429 308 I N 5.261 125.880 120.570 0.083 0.000 2.312 308 I HA 0.404 4.583 4.170 0.014 0.000 0.291 308 I C -1.982 174.171 176.117 0.060 0.000 1.031 308 I CA -1.630 59.727 61.300 0.095 0.000 1.293 308 I CB 1.938 39.991 38.000 0.090 0.000 1.403 308 I HN 0.590 nan 8.210 nan 0.000 0.484 309 P HA 0.140 nan 4.420 nan 0.000 0.279 309 P C 0.437 177.706 177.300 -0.053 0.000 1.276 309 P CA -0.074 63.011 63.100 -0.026 0.000 0.801 309 P CB 0.818 32.455 31.700 -0.106 0.000 1.127 310 G N -0.370 108.360 108.800 -0.118 0.000 2.390 310 G HA2 -0.124 3.844 3.960 0.014 0.000 0.299 310 G HA3 -0.124 3.844 3.960 0.014 0.000 0.299 310 G C 0.926 175.803 174.900 -0.037 0.000 1.002 310 G CA 0.928 45.965 45.100 -0.105 0.000 0.979 310 G HN 1.054 nan 8.290 nan 0.000 0.513 311 G N -2.105 106.682 108.800 -0.021 0.000 2.168 311 G HA2 -0.263 3.706 3.960 0.014 0.000 0.263 311 G HA3 -0.263 3.706 3.960 0.014 0.000 0.263 311 G C 0.540 175.444 174.900 0.006 0.000 0.977 311 G CA 0.671 45.767 45.100 -0.006 0.000 0.659 311 G HN 1.292 nan 8.290 nan 0.000 0.533 312 L N 0.915 122.150 121.223 0.019 0.000 2.439 312 L HA 0.658 5.006 4.340 0.014 0.000 0.261 312 L C 1.303 178.182 176.870 0.015 0.000 1.153 312 L CA 0.117 54.972 54.840 0.025 0.000 0.808 312 L CB 1.136 43.228 42.059 0.056 0.000 1.126 312 L HN 0.430 nan 8.230 nan 0.000 0.460 313 T N -2.448 112.105 114.554 -0.001 0.000 2.807 313 T HA 0.204 4.563 4.350 0.014 0.000 0.277 313 T C 0.641 175.318 174.700 -0.038 0.000 1.006 313 T CA -0.563 61.534 62.100 -0.005 0.000 1.006 313 T CB 1.378 70.242 68.868 -0.007 0.000 1.274 313 T HN 0.234 nan 8.240 nan 0.000 0.569 314 V N 0.744 120.634 119.914 -0.039 0.000 2.913 314 V HA -0.064 4.065 4.120 0.014 0.000 0.260 314 V C 1.566 177.571 176.094 -0.148 0.000 1.098 314 V CA 1.966 64.195 62.300 -0.118 0.000 1.121 314 V CB -1.098 30.706 31.823 -0.033 0.000 0.714 314 V HN 0.815 nan 8.190 nan 0.000 0.487 315 D N 0.014 120.363 120.400 -0.084 0.000 2.312 315 D HA -0.091 4.557 4.640 0.014 0.000 0.211 315 D C 1.459 177.705 176.300 -0.090 0.000 0.964 315 D CA 1.103 55.057 54.000 -0.076 0.000 0.877 315 D CB -0.056 40.717 40.800 -0.045 0.000 0.924 315 D HN 0.568 nan 8.370 nan 0.000 0.515 316 D N 0.075 120.418 120.400 -0.096 0.000 2.350 316 D HA 0.012 4.660 4.640 0.014 0.000 0.213 316 D C 0.780 176.999 176.300 -0.136 0.000 1.031 316 D CA -0.011 53.935 54.000 -0.090 0.000 0.861 316 D CB 1.184 41.953 40.800 -0.052 0.000 0.926 316 D HN 0.155 nan 8.370 nan 0.000 0.520 317 I N 1.910 122.349 120.570 -0.218 0.000 2.441 317 I HA 0.038 4.216 4.170 0.014 0.000 0.287 317 I C 0.747 176.715 176.117 -0.247 0.000 1.049 317 I CA -0.041 61.069 61.300 -0.316 0.000 1.381 317 I CB 0.689 38.265 38.000 -0.706 0.000 1.409 317 I HN -0.238 nan 8.210 nan 0.000 0.523 318 E N 5.641 125.729 120.200 -0.186 0.000 1.964 318 E HA 0.184 4.542 4.350 0.014 0.000 0.264 318 E C -0.443 176.087 176.600 -0.117 0.000 1.120 318 E CA -0.402 55.916 56.400 -0.136 0.000 1.061 318 E CB 0.623 30.251 29.700 -0.119 0.000 1.190 318 E HN 0.308 nan 8.360 nan 0.000 0.459 319 V N 2.217 122.061 119.914 -0.117 0.000 2.584 319 V HA -0.125 4.004 4.120 0.014 0.000 0.303 319 V C 0.964 177.049 176.094 -0.015 0.000 1.035 319 V CA 0.924 63.200 62.300 -0.039 0.000 1.172 319 V CB 0.892 32.708 31.823 -0.012 0.000 0.896 319 V HN 0.596 nan 8.190 nan 0.000 0.486 320 S N 1.937 117.645 115.700 0.013 0.000 2.733 320 S HA 0.108 4.587 4.470 0.014 0.000 0.247 320 S C 0.172 174.784 174.600 0.021 0.000 1.043 320 S CA -0.213 57.984 58.200 -0.004 0.000 1.066 320 S CB 0.658 63.832 63.200 -0.043 0.000 1.045 320 S HN 0.808 nan 8.310 nan 0.000 0.586 321 c N 5.515 124.147 118.600 0.053 0.000 2.255 321 c HA 0.539 5.117 4.570 0.014 0.000 0.326 321 c C -1.137 172.979 174.090 0.043 0.000 1.258 321 c CA -1.901 54.461 56.329 0.054 0.000 1.676 321 c CB 0.736 43.292 42.510 0.077 0.000 2.314 321 c HN 0.309 nan 8.230 nan 0.000 0.509 322 P HA -0.043 nan 4.420 nan 0.000 0.227 322 P C 1.069 178.383 177.300 0.023 0.000 1.161 322 P CA 1.153 64.267 63.100 0.023 0.000 0.788 322 P CB 0.127 31.836 31.700 0.015 0.000 0.822 323 S N -0.660 115.054 115.700 0.024 0.000 2.528 323 S HA 0.043 4.521 4.470 0.014 0.000 0.219 323 S C 0.679 175.290 174.600 0.018 0.000 0.985 323 S CA -0.276 57.935 58.200 0.019 0.000 0.914 323 S CB -0.477 62.733 63.200 0.017 0.000 0.776 323 S HN 0.386 nan 8.310 nan 0.000 0.526 324 E N 0.596 120.811 120.200 0.025 0.000 2.343 324 E HA 0.522 4.881 4.350 0.014 0.000 0.278 324 E C -3.517 173.106 176.600 0.039 0.000 0.910 324 E CA -2.573 53.839 56.400 0.021 0.000 0.757 324 E CB 0.922 30.626 29.700 0.006 0.000 1.218 324 E HN -0.030 nan 8.360 nan 0.000 0.435 325 P HA 0.090 nan 4.420 nan 0.000 0.272 325 P C -0.899 176.457 177.300 0.092 0.000 1.230 325 P CA -0.391 62.751 63.100 0.070 0.000 0.788 325 P CB 0.284 32.014 31.700 0.049 0.000 0.949 326 F N 3.933 123.886 119.950 0.005 0.000 2.543 326 F HA 0.201 4.736 4.527 0.013 0.000 0.375 326 F C -1.577 174.225 175.800 0.004 0.000 1.075 326 F CA -1.779 56.226 58.000 0.008 0.000 1.225 326 F CB -0.144 38.862 39.000 0.010 0.000 1.099 326 F HN 0.250 nan 8.300 nan 0.000 0.561 327 P HA -0.012 nan 4.420 nan 0.000 0.270 327 P C -1.043 176.154 177.300 -0.172 0.000 1.223 327 P CA -0.139 62.789 63.100 -0.286 0.000 0.785 327 P CB 0.598 32.091 31.700 -0.345 0.000 0.923 328 E N 1.848 122.008 120.200 -0.066 0.000 2.217 328 E HA 0.233 4.591 4.350 0.014 0.000 0.279 328 E C 0.361 176.951 176.600 -0.016 0.000 1.068 328 E CA -0.017 56.383 56.400 -0.001 0.000 0.882 328 E CB 0.269 29.970 29.700 0.002 0.000 1.039 328 E HN 0.413 nan 8.360 nan 0.000 0.418 329 I N -1.591 118.998 120.570 0.031 0.000 3.145 329 I HA 0.725 4.904 4.170 0.014 0.000 0.313 329 I C -0.126 176.020 176.117 0.049 0.000 1.122 329 I CA -1.457 59.859 61.300 0.026 0.000 0.987 329 I CB 1.740 39.755 38.000 0.025 0.000 1.236 329 I HN 0.266 nan 8.210 nan 0.000 0.453 330 A N 1.632 124.472 122.820 0.034 0.000 2.406 330 A HA 0.591 4.919 4.320 0.014 0.000 0.243 330 A C 0.025 177.634 177.584 0.042 0.000 1.082 330 A CA 0.097 52.152 52.037 0.030 0.000 0.786 330 A CB 0.007 19.017 19.000 0.017 0.000 1.029 330 A HN 0.761 nan 8.150 nan 0.000 0.495 331 T N 1.238 115.810 114.554 0.031 0.000 2.812 331 T HA 0.598 4.957 4.350 0.014 0.000 0.282 331 T C 0.027 174.735 174.700 0.013 0.000 0.990 331 T CA 0.266 62.383 62.100 0.028 0.000 0.960 331 T CB 1.412 70.296 68.868 0.026 0.000 0.948 331 T HN 1.087 nan 8.240 nan 0.000 0.438 332 A N 2.878 125.701 122.820 0.006 0.000 2.302 332 A HA 0.740 5.068 4.320 0.014 0.000 0.285 332 A C 0.766 178.341 177.584 -0.014 0.000 1.105 332 A CA -0.716 51.316 52.037 -0.009 0.000 0.816 332 A CB 0.294 19.280 19.000 -0.022 0.000 1.067 332 A HN 0.904 nan 8.150 nan 0.000 0.489 333 S N 1.213 116.902 115.700 -0.018 0.000 2.600 333 S HA 0.539 5.017 4.470 0.014 0.000 0.265 333 S C 0.749 175.332 174.600 -0.029 0.000 1.325 333 S CA -0.135 58.054 58.200 -0.019 0.000 1.002 333 S CB 0.655 63.845 63.200 -0.016 0.000 0.921 333 S HN 1.414 nan 8.310 nan 0.000 0.554 334 G N 0.989 109.773 108.800 -0.025 0.000 2.611 334 G HA2 0.495 4.464 3.960 0.014 0.000 0.273 334 G HA3 0.495 4.464 3.960 0.014 0.000 0.273 334 G C -1.936 172.942 174.900 -0.037 0.000 1.305 334 G CA -1.097 43.983 45.100 -0.032 0.000 1.010 334 G HN 0.727 nan 8.290 nan 0.000 0.509 335 P HA 0.349 nan 4.420 nan 0.000 0.306 335 P C -0.595 176.667 177.300 -0.064 0.000 1.309 335 P CA -0.845 62.233 63.100 -0.037 0.000 0.759 335 P CB 0.688 32.372 31.700 -0.027 0.000 1.314 336 L N 1.803 122.996 121.223 -0.050 0.000 2.490 336 L HA 0.195 4.543 4.340 0.014 0.000 0.274 336 L C -1.612 175.174 176.870 -0.139 0.000 1.201 336 L CA -0.859 53.934 54.840 -0.080 0.000 0.869 336 L CB -1.014 41.052 42.059 0.012 0.000 1.123 336 L HN 0.356 nan 8.230 nan 0.000 0.484 337 P HA 0.188 nan 4.420 nan 0.000 0.278 337 P C -1.244 175.971 177.300 -0.142 0.000 1.266 337 P CA -0.641 62.294 63.100 -0.276 0.000 0.807 337 P CB 1.256 32.682 31.700 -0.457 0.000 1.094 338 S N 0.366 116.031 115.700 -0.058 0.000 2.756 338 S HA 0.413 4.891 4.470 0.014 0.000 0.303 338 S C -0.255 174.367 174.600 0.036 0.000 1.135 338 S CA -0.711 57.508 58.200 0.032 0.000 1.066 338 S CB -0.327 62.891 63.200 0.029 0.000 1.008 338 S HN 0.238 nan 8.310 nan 0.000 0.482 339 L N 3.817 125.097 121.223 0.094 0.000 2.416 339 L HA 0.466 4.815 4.340 0.014 0.000 0.272 339 L C 0.875 177.782 176.870 0.062 0.000 1.161 339 L CA -0.500 54.390 54.840 0.083 0.000 0.845 339 L CB 0.535 42.679 42.059 0.143 0.000 1.119 339 L HN 0.658 nan 8.230 nan 0.000 0.464 340 A N 5.733 128.577 122.820 0.039 0.000 2.286 340 A HA 0.642 4.970 4.320 0.014 0.000 0.286 340 A C -2.170 175.430 177.584 0.027 0.000 1.097 340 A CA -1.383 50.673 52.037 0.032 0.000 0.821 340 A CB -0.056 18.957 19.000 0.021 0.000 1.076 340 A HN 0.545 nan 8.150 nan 0.000 0.490 341 P HA 0.273 nan 4.420 nan 0.000 0.269 341 P C -0.117 177.168 177.300 -0.025 0.000 1.209 341 P CA 0.172 63.270 63.100 -0.004 0.000 0.776 341 P CB 0.637 32.347 31.700 0.017 0.000 0.876 342 A N 5.297 128.079 122.820 -0.064 0.000 2.483 342 A HA 0.381 4.710 4.320 0.014 0.000 0.238 342 A C -1.613 175.931 177.584 -0.066 0.000 1.070 342 A CA -0.803 51.193 52.037 -0.067 0.000 0.770 342 A CB -1.169 17.772 19.000 -0.099 0.000 1.008 342 A HN 0.489 nan 8.150 nan 0.000 0.497 343 P HA 0.000 nan 4.420 nan 0.000 0.216 343 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 343 P CB 0.000 31.689 31.700 -0.017 0.000 0.726