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 1ary_1_A DATA FIRST_RESID 9 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TIEALRAVGI 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.621 174.600 0.035 0.000 1.055 9 S CA 0.000 58.221 58.200 0.034 0.000 1.107 9 S CB 0.000 63.219 63.200 0.032 0.000 0.593 10 V N 3.666 123.605 119.914 0.042 0.000 3.239 10 V HA 0.140 4.262 4.120 0.003 0.000 0.297 10 V C 0.169 176.285 176.094 0.037 0.000 1.206 10 V CA 0.799 63.124 62.300 0.041 0.000 1.325 10 V CB 0.306 32.162 31.823 0.055 0.000 0.981 10 V HN 0.721 nan 8.190 nan 0.000 0.513 11 T N 2.993 117.560 114.554 0.022 0.000 2.792 11 T HA 0.374 4.726 4.350 0.003 0.000 0.280 11 T C -0.266 174.434 174.700 0.002 0.000 0.990 11 T CA -0.368 61.731 62.100 -0.002 0.000 0.960 11 T CB 0.960 69.820 68.868 -0.015 0.000 0.939 11 T HN 0.789 nan 8.240 nan 0.000 0.439 12 c N 4.687 123.275 118.600 -0.021 0.000 2.459 12 c HA 0.271 4.843 4.570 0.003 0.000 0.374 12 c C -0.530 173.538 174.090 -0.037 0.000 1.241 12 c CA -1.327 55.001 56.329 -0.001 0.000 2.352 12 c CB 0.770 43.291 42.510 0.020 0.000 2.490 12 c HN 0.710 nan 8.230 nan 0.000 0.583 13 P HA -0.153 nan 4.420 nan 0.000 0.219 13 P C 1.345 178.624 177.300 -0.035 0.000 1.153 13 P CA 2.036 65.128 63.100 -0.014 0.000 0.865 13 P CB 0.031 31.734 31.700 0.005 0.000 0.788 14 G N -2.765 105.996 108.800 -0.063 0.000 3.026 14 G HA2 0.240 4.202 3.960 0.003 0.000 0.208 14 G HA3 0.240 4.202 3.960 0.003 0.000 0.208 14 G C 1.132 175.963 174.900 -0.115 0.000 1.169 14 G CA 0.528 45.579 45.100 -0.081 0.000 0.788 14 G HN 0.454 nan 8.290 nan 0.000 0.533 15 G N -0.928 107.801 108.800 -0.119 0.000 2.217 15 G HA2 -0.259 3.703 3.960 0.003 0.000 0.246 15 G HA3 -0.259 3.703 3.960 0.003 0.000 0.246 15 G C 0.407 175.216 174.900 -0.151 0.000 0.990 15 G CA 0.236 45.272 45.100 -0.107 0.000 0.627 15 G HN 0.660 nan 8.290 nan 0.000 0.522 16 Q N 1.095 120.727 119.800 -0.280 0.000 2.394 16 Q HA 0.685 5.027 4.340 0.003 0.000 0.248 16 Q C 0.169 176.035 176.000 -0.224 0.000 0.992 16 Q CA 0.267 55.857 55.803 -0.355 0.000 0.888 16 Q CB 1.191 29.401 28.738 -0.881 0.000 1.257 16 Q HN 0.225 nan 8.270 nan 0.000 0.462 17 S N 0.418 116.059 115.700 -0.099 0.000 2.509 17 S HA 0.727 5.199 4.470 0.003 0.000 0.297 17 S C -0.494 174.160 174.600 0.091 0.000 1.118 17 S CA -0.688 57.510 58.200 -0.004 0.000 1.074 17 S CB 1.673 64.876 63.200 0.005 0.000 1.038 17 S HN 0.607 nan 8.310 nan 0.000 0.498 18 T N 0.491 115.123 114.554 0.130 0.000 2.838 18 T HA 0.409 4.761 4.350 0.003 0.000 0.292 18 T C 1.087 175.857 174.700 0.117 0.000 1.113 18 T CA -0.534 61.677 62.100 0.185 0.000 1.008 18 T CB 1.103 70.164 68.868 0.322 0.000 1.259 18 T HN 0.431 nan 8.240 nan 0.000 0.520 19 S N 1.628 117.392 115.700 0.106 0.000 2.338 19 S HA 0.042 4.514 4.470 0.003 0.000 0.218 19 S C 0.900 175.537 174.600 0.063 0.000 1.032 19 S CA 0.678 58.919 58.200 0.068 0.000 0.999 19 S CB -0.274 62.957 63.200 0.052 0.000 0.905 19 S HN 0.705 nan 8.310 nan 0.000 0.439 20 N N 0.136 118.880 118.700 0.073 0.000 2.328 20 N HA 0.243 4.985 4.740 0.003 0.000 0.299 20 N C 0.697 176.258 175.510 0.084 0.000 1.179 20 N CA 0.231 53.318 53.050 0.062 0.000 0.793 20 N CB 2.045 40.557 38.487 0.042 0.000 1.366 20 N HN 0.157 nan 8.380 nan 0.000 0.493 21 S N 1.482 117.222 115.700 0.067 0.000 2.423 21 S HA -0.135 4.337 4.470 0.003 0.000 0.231 21 S C 1.290 175.939 174.600 0.082 0.000 1.014 21 S CA 0.908 59.151 58.200 0.072 0.000 0.965 21 S CB -0.256 62.972 63.200 0.046 0.000 0.785 21 S HN 0.686 nan 8.310 nan 0.000 0.495 22 Q N -0.060 119.787 119.800 0.078 0.000 2.439 22 Q HA -0.019 4.323 4.340 0.003 0.000 0.211 22 Q C 1.746 177.858 176.000 0.185 0.000 0.978 22 Q CA 1.229 57.090 55.803 0.098 0.000 0.897 22 Q CB -0.565 28.220 28.738 0.079 0.000 0.956 22 Q HN 0.710 nan 8.270 nan 0.000 0.483 23 c N -1.313 117.405 118.600 0.198 0.000 2.533 23 c HA 0.017 4.589 4.570 0.003 0.000 0.272 23 c C 2.610 176.849 174.090 0.248 0.000 1.371 23 c CA -0.586 55.913 56.329 0.283 0.000 1.758 23 c CB -0.761 41.862 42.510 0.188 0.000 1.972 23 c HN 0.634 nan 8.230 nan 0.000 0.522 24 c N 0.197 118.939 118.600 0.237 0.000 2.413 24 c HA -0.131 4.441 4.570 0.003 0.000 0.276 24 c C 2.795 176.978 174.090 0.156 0.000 1.248 24 c CA 1.480 57.990 56.329 0.302 0.000 1.742 24 c CB -1.446 41.177 42.510 0.189 0.000 2.017 24 c HN 0.542 nan 8.230 nan 0.000 0.481 25 V N -0.548 119.325 119.914 -0.070 0.000 2.594 25 V HA -0.218 3.904 4.120 0.003 0.000 0.253 25 V C 1.872 177.693 176.094 -0.455 0.000 1.069 25 V CA 1.874 64.011 62.300 -0.271 0.000 1.082 25 V CB -0.438 31.127 31.823 -0.429 0.000 0.680 25 V HN 0.793 nan 8.190 nan 0.000 0.469 26 W N -1.086 120.046 121.300 -0.280 0.000 2.465 26 W HA -0.040 4.622 4.660 0.003 0.000 0.268 26 W C 2.045 178.310 176.519 -0.423 0.000 1.242 26 W CA 0.589 57.586 57.345 -0.580 0.000 1.248 26 W CB -0.512 28.537 29.460 -0.685 0.000 1.118 26 W HN 0.270 nan 8.180 nan 0.000 0.587 27 F N 0.543 120.537 119.950 0.075 0.000 2.293 27 F HA -0.186 4.342 4.527 0.003 0.000 0.300 27 F C 1.944 177.761 175.800 0.028 0.000 1.086 27 F CA 1.283 59.338 58.000 0.092 0.000 1.375 27 F CB -0.714 38.331 39.000 0.075 0.000 1.045 27 F HN -0.152 nan 8.300 nan 0.000 0.516 28 D N -0.313 120.126 120.400 0.066 0.000 2.162 28 D HA -0.085 4.557 4.640 0.003 0.000 0.203 28 D C 2.555 178.738 176.300 -0.195 0.000 0.967 28 D CA 1.021 55.021 54.000 0.000 0.000 0.840 28 D CB -0.584 40.232 40.800 0.026 0.000 0.972 28 D HN 0.097 nan 8.370 nan 0.000 0.482 29 V N 1.507 121.142 119.914 -0.464 0.000 2.295 29 V HA -0.213 3.909 4.120 0.003 0.000 0.246 29 V C 2.528 178.628 176.094 0.010 0.000 1.049 29 V CA 1.021 62.999 62.300 -0.536 0.000 1.024 29 V CB -0.538 30.952 31.823 -0.555 0.000 0.648 29 V HN 0.117 nan 8.190 nan 0.000 0.447 30 L N 0.733 122.092 121.223 0.228 0.000 1.990 30 L HA -0.241 4.101 4.340 0.003 0.000 0.213 30 L C 2.162 179.148 176.870 0.193 0.000 1.072 30 L CA 2.298 57.332 54.840 0.322 0.000 0.755 30 L CB -1.019 41.231 42.059 0.318 0.000 0.889 30 L HN 0.323 nan 8.230 nan 0.000 0.432 31 D N -0.541 119.952 120.400 0.155 0.000 2.104 31 D HA -0.217 4.424 4.640 0.003 0.000 0.194 31 D C 1.873 178.251 176.300 0.131 0.000 0.994 31 D CA 1.548 55.630 54.000 0.136 0.000 0.830 31 D CB -0.363 40.512 40.800 0.124 0.000 0.959 31 D HN 0.507 nan 8.370 nan 0.000 0.452 32 D N 0.584 121.059 120.400 0.125 0.000 2.097 32 D HA -0.112 4.530 4.640 0.003 0.000 0.195 32 D C 2.365 178.746 176.300 0.135 0.000 0.989 32 D CA 0.610 54.694 54.000 0.140 0.000 0.827 32 D CB -0.282 40.640 40.800 0.204 0.000 0.966 32 D HN 0.166 nan 8.370 nan 0.000 0.456 33 L N 0.046 121.353 121.223 0.141 0.000 2.046 33 L HA -0.174 4.168 4.340 0.003 0.000 0.208 33 L C 2.712 179.739 176.870 0.261 0.000 1.077 33 L CA 0.981 55.917 54.840 0.161 0.000 0.747 33 L CB -0.468 41.705 42.059 0.190 0.000 0.896 33 L HN 0.112 nan 8.230 nan 0.000 0.432 34 Q N -0.571 119.390 119.800 0.268 0.000 2.079 34 Q HA -0.133 4.209 4.340 0.003 0.000 0.200 34 Q C 2.238 178.350 176.000 0.186 0.000 0.974 34 Q CA 1.930 57.891 55.803 0.263 0.000 0.840 34 Q CB -0.551 28.287 28.738 0.167 0.000 0.898 34 Q HN 0.471 nan 8.270 nan 0.000 0.430 35 T N 1.245 115.883 114.554 0.140 0.000 2.737 35 T HA -0.075 4.277 4.350 0.003 0.000 0.265 35 T C 1.441 176.198 174.700 0.095 0.000 1.038 35 T CA 1.677 63.839 62.100 0.103 0.000 1.144 35 T CB -0.097 68.826 68.868 0.090 0.000 0.866 35 T HN 0.350 nan 8.240 nan 0.000 0.434 36 N N -0.068 118.695 118.700 0.105 0.000 2.426 36 N HA 0.203 4.945 4.740 0.003 0.000 0.205 36 N C 1.444 177.001 175.510 0.079 0.000 1.040 36 N CA 0.137 53.239 53.050 0.087 0.000 0.990 36 N CB -0.344 38.198 38.487 0.091 0.000 1.215 36 N HN 0.089 nan 8.380 nan 0.000 0.491 37 F N 0.958 120.840 119.950 -0.113 0.000 2.087 37 F HA -0.195 4.334 4.527 0.003 0.000 0.299 37 F C 1.014 176.632 175.800 -0.303 0.000 1.100 37 F CA 1.557 59.394 58.000 -0.271 0.000 1.226 37 F CB -0.222 38.494 39.000 -0.473 0.000 0.983 37 F HN 0.160 nan 8.300 nan 0.000 0.479 38 Y N 0.498 120.808 120.300 0.018 0.000 2.461 38 Y HA 0.219 4.771 4.550 0.003 0.000 0.277 38 Y C 0.619 176.482 175.900 -0.062 0.000 1.182 38 Y CA -0.234 57.812 58.100 -0.090 0.000 1.276 38 Y CB -1.134 37.325 38.460 -0.002 0.000 1.087 38 Y HN 0.163 nan 8.280 nan 0.000 0.519 39 Q N 0.249 120.090 119.800 0.069 0.000 2.443 39 Q HA -0.213 4.129 4.340 0.003 0.000 0.337 39 Q C 0.939 176.974 176.000 0.059 0.000 1.401 39 Q CA 0.816 56.645 55.803 0.044 0.000 0.943 39 Q CB -1.723 27.020 28.738 0.008 0.000 1.177 39 Q HN 0.744 nan 8.270 nan 0.000 0.394 40 G N -0.518 108.330 108.800 0.080 0.000 2.255 40 G HA2 -0.232 3.730 3.960 0.003 0.000 0.239 40 G HA3 -0.232 3.730 3.960 0.003 0.000 0.239 40 G C 0.180 175.114 174.900 0.057 0.000 1.083 40 G CA -0.009 45.128 45.100 0.062 0.000 0.826 40 G HN 0.940 nan 8.290 nan 0.000 0.493 41 S N -1.280 114.473 115.700 0.088 0.000 3.682 41 S HA -0.190 4.282 4.470 0.003 0.000 0.354 41 S C 1.017 175.603 174.600 -0.024 0.000 1.034 41 S CA 1.657 59.877 58.200 0.032 0.000 1.084 41 S CB -0.587 62.618 63.200 0.008 0.000 0.903 41 S HN 0.933 nan 8.310 nan 0.000 0.470 42 K N 0.419 120.821 120.400 0.002 0.000 2.098 42 K HA 0.436 4.758 4.320 0.003 0.000 0.257 42 K C 0.478 177.027 176.600 -0.085 0.000 0.999 42 K CA -0.638 55.632 56.287 -0.028 0.000 0.924 42 K CB 1.039 33.538 32.500 -0.001 0.000 1.028 42 K HN 0.356 nan 8.250 nan 0.000 0.466 43 c N 3.068 121.619 118.600 -0.082 0.000 2.376 43 c HA 0.343 4.915 4.570 0.003 0.000 0.341 43 c C -0.130 173.922 174.090 -0.062 0.000 1.106 43 c CA -0.139 56.129 56.329 -0.103 0.000 1.631 43 c CB -1.606 40.848 42.510 -0.092 0.000 1.649 43 c HN 0.708 nan 8.230 nan 0.000 0.456 44 E N 0.646 120.818 120.200 -0.047 0.000 2.524 44 E HA 0.256 4.608 4.350 0.003 0.000 0.219 44 E C 0.892 177.464 176.600 -0.046 0.000 0.776 44 E CA -0.449 55.926 56.400 -0.042 0.000 0.944 44 E CB 0.720 30.400 29.700 -0.034 0.000 1.719 44 E HN 0.247 nan 8.360 nan 0.000 0.384 45 S N 0.431 116.095 115.700 -0.058 0.000 2.389 45 S HA -0.125 4.347 4.470 0.003 0.000 0.231 45 S C -1.024 173.534 174.600 -0.069 0.000 1.052 45 S CA 2.172 60.331 58.200 -0.069 0.000 1.053 45 S CB -1.052 62.106 63.200 -0.069 0.000 0.886 45 S HN 0.211 nan 8.310 nan 0.000 0.456 46 P HA -0.070 nan 4.420 nan 0.000 0.216 46 P C 1.601 178.928 177.300 0.044 0.000 1.153 46 P CA 1.053 63.999 63.100 -0.256 0.000 0.858 46 P CB -0.147 31.134 31.700 -0.698 0.000 0.789 47 V N -0.071 119.934 119.914 0.152 0.000 2.307 47 V HA -0.237 3.885 4.120 0.003 0.000 0.245 47 V C 2.455 178.595 176.094 0.077 0.000 1.045 47 V CA 1.814 64.208 62.300 0.157 0.000 1.024 47 V CB -1.031 30.770 31.823 -0.037 0.000 0.651 47 V HN 0.078 nan 8.190 nan 0.000 0.449 48 R N 0.097 120.607 120.500 0.015 0.000 2.096 48 R HA -0.126 4.216 4.340 0.003 0.000 0.235 48 R C 2.410 178.716 176.300 0.010 0.000 1.127 48 R CA 1.075 57.169 56.100 -0.009 0.000 0.968 48 R CB -0.347 29.920 30.300 -0.055 0.000 0.861 48 R HN 0.410 nan 8.270 nan 0.000 0.440 49 K N 0.767 121.182 120.400 0.024 0.000 2.057 49 K HA -0.063 4.259 4.320 0.003 0.000 0.206 49 K C 2.051 178.706 176.600 0.092 0.000 1.050 49 K CA 0.708 57.022 56.287 0.044 0.000 0.935 49 K CB -0.377 32.154 32.500 0.052 0.000 0.715 49 K HN 0.145 nan 8.250 nan 0.000 0.439 50 I N 1.533 122.202 120.570 0.165 0.000 2.361 50 I HA -0.215 3.957 4.170 0.003 0.000 0.251 50 I C 2.124 178.313 176.117 0.120 0.000 1.133 50 I CA 1.003 62.415 61.300 0.187 0.000 1.413 50 I CB -0.489 37.704 38.000 0.323 0.000 1.073 50 I HN 0.102 nan 8.210 nan 0.000 0.424 51 L N -0.215 121.064 121.223 0.094 0.000 2.141 51 L HA -0.205 4.137 4.340 0.003 0.000 0.209 51 L C 2.689 179.602 176.870 0.072 0.000 1.094 51 L CA 1.055 55.942 54.840 0.078 0.000 0.763 51 L CB -0.433 41.661 42.059 0.059 0.000 0.908 51 L HN 0.178 nan 8.230 nan 0.000 0.437 52 R N -0.085 120.431 120.500 0.027 0.000 2.075 52 R HA -0.108 4.234 4.340 0.003 0.000 0.232 52 R C 2.271 178.518 176.300 -0.088 0.000 1.126 52 R CA 1.285 57.342 56.100 -0.072 0.000 0.963 52 R CB -0.309 29.916 30.300 -0.124 0.000 0.858 52 R HN 0.305 nan 8.270 nan 0.000 0.435 53 I N 0.039 120.618 120.570 0.015 0.000 2.226 53 I HA -0.268 3.904 4.170 0.003 0.000 0.245 53 I C 2.460 178.648 176.117 0.118 0.000 1.100 53 I CA 1.007 62.350 61.300 0.071 0.000 1.374 53 I CB -0.283 37.763 38.000 0.075 0.000 1.057 53 I HN 0.054 nan 8.210 nan 0.000 0.413 54 V N 0.632 120.622 119.914 0.128 0.000 2.343 54 V HA -0.307 3.815 4.120 0.003 0.000 0.247 54 V C 2.291 178.517 176.094 0.220 0.000 1.051 54 V CA 1.898 64.287 62.300 0.148 0.000 1.036 54 V CB -0.387 31.506 31.823 0.116 0.000 0.654 54 V HN 0.401 nan 8.190 nan 0.000 0.451 55 F N 1.248 121.241 119.950 0.071 0.000 2.075 55 F HA -0.151 4.377 4.527 0.003 0.000 0.297 55 F C 2.361 178.324 175.800 0.271 0.000 1.113 55 F CA 2.266 60.338 58.000 0.119 0.000 1.218 55 F CB -1.075 37.968 39.000 0.071 0.000 0.984 55 F HN 0.387 nan 8.300 nan 0.000 0.472 56 H N -1.589 117.432 119.070 -0.081 0.000 2.457 56 H HA -0.140 4.417 4.556 0.003 0.000 0.294 56 H C 1.667 176.981 175.328 -0.024 0.000 1.064 56 H CA 0.883 56.835 56.048 -0.160 0.000 1.330 56 H CB 0.008 29.756 29.762 -0.023 0.000 1.395 56 H HN 0.319 nan 8.280 nan 0.000 0.541 57 D N 0.566 121.071 120.400 0.174 0.000 2.103 57 D HA -0.066 4.576 4.640 0.003 0.000 0.199 57 D C 2.302 178.697 176.300 0.158 0.000 0.978 57 D CA 1.135 55.232 54.000 0.161 0.000 0.829 57 D CB -0.076 40.818 40.800 0.157 0.000 0.981 57 D HN 0.287 nan 8.370 nan 0.000 0.464 58 A N 0.011 122.927 122.820 0.160 0.000 1.929 58 A HA -0.024 4.298 4.320 0.003 0.000 0.216 58 A C 2.141 179.831 177.584 0.178 0.000 1.176 58 A CA 0.721 52.863 52.037 0.174 0.000 0.628 58 A CB -0.646 18.476 19.000 0.203 0.000 0.816 58 A HN 0.332 nan 8.150 nan 0.000 0.444 59 I N 0.436 121.069 120.570 0.104 0.000 3.083 59 I HA -0.007 4.165 4.170 0.003 0.000 0.273 59 I C 1.518 177.692 176.117 0.095 0.000 1.297 59 I CA 0.238 61.592 61.300 0.089 0.000 1.452 59 I CB -0.451 37.418 38.000 -0.218 0.000 1.078 59 I HN 0.177 nan 8.210 nan 0.000 0.484 60 G N 0.673 109.535 108.800 0.105 0.000 3.101 60 G HA2 0.259 4.221 3.960 0.003 0.000 0.272 60 G HA3 0.259 4.221 3.960 0.003 0.000 0.272 60 G C -0.814 174.180 174.900 0.157 0.000 0.801 60 G CA -0.085 45.073 45.100 0.096 0.000 1.978 60 G HN 0.158 nan 8.290 nan 0.000 0.591 61 F N 1.454 121.375 119.950 -0.048 0.000 2.651 61 F HA 0.592 5.121 4.527 0.003 0.000 0.329 61 F C -0.865 174.890 175.800 -0.074 0.000 1.186 61 F CA -1.142 56.810 58.000 -0.079 0.000 1.046 61 F CB 2.158 41.147 39.000 -0.018 0.000 1.296 61 F HN 0.111 nan 8.300 nan 0.000 0.497 62 S N 7.714 123.011 115.700 -0.672 0.000 2.673 62 S HA 0.442 4.913 4.470 0.003 0.000 0.256 62 S C -2.462 171.808 174.600 -0.551 0.000 1.141 62 S CA -1.143 56.767 58.200 -0.483 0.000 1.109 62 S CB 1.506 64.550 63.200 -0.261 0.000 1.101 62 S HN 0.434 nan 8.310 nan 0.000 0.471 63 P HA -0.035 nan 4.420 nan 0.000 0.216 63 P C 1.511 178.684 177.300 -0.211 0.000 1.150 63 P CA 1.398 64.287 63.100 -0.351 0.000 0.837 63 P CB 0.154 31.717 31.700 -0.228 0.000 0.786 64 A N -0.874 121.848 122.820 -0.164 0.000 1.908 64 A HA -0.202 4.120 4.320 0.003 0.000 0.218 64 A C 2.078 179.593 177.584 -0.114 0.000 1.181 64 A CA 1.579 53.550 52.037 -0.110 0.000 0.627 64 A CB -1.629 17.321 19.000 -0.083 0.000 0.818 64 A HN 0.089 nan 8.150 nan 0.000 0.445 65 L N -0.453 120.681 121.223 -0.148 0.000 2.056 65 L HA -0.103 4.239 4.340 0.003 0.000 0.207 65 L C 2.740 179.534 176.870 -0.126 0.000 1.078 65 L CA 2.433 57.194 54.840 -0.132 0.000 0.749 65 L CB -1.129 40.831 42.059 -0.165 0.000 0.901 65 L HN 0.387 nan 8.230 nan 0.000 0.433 66 T N -0.595 113.854 114.554 -0.175 0.000 2.720 66 T HA -0.215 4.137 4.350 0.003 0.000 0.268 66 T C 1.919 176.570 174.700 -0.082 0.000 1.037 66 T CA 1.364 63.385 62.100 -0.133 0.000 1.144 66 T CB -0.403 68.355 68.868 -0.182 0.000 0.864 66 T HN 0.436 nan 8.240 nan 0.000 0.444 67 A N 1.371 124.140 122.820 -0.086 0.000 1.933 67 A HA 0.184 4.506 4.320 0.003 0.000 0.218 67 A C 2.392 179.950 177.584 -0.043 0.000 1.175 67 A CA 1.615 53.618 52.037 -0.057 0.000 0.628 67 A CB -0.836 18.130 19.000 -0.057 0.000 0.814 67 A HN 0.510 nan 8.150 nan 0.000 0.444 68 A N -1.626 121.166 122.820 -0.047 0.000 2.252 68 A HA 0.407 4.729 4.320 0.003 0.000 0.207 68 A C 1.718 179.288 177.584 -0.023 0.000 1.194 68 A CA 1.150 53.168 52.037 -0.033 0.000 0.809 68 A CB -1.186 17.793 19.000 -0.036 0.000 0.814 68 A HN 1.912 nan 8.150 nan 0.000 0.482 69 G N -1.626 107.161 108.800 -0.021 0.000 2.159 69 G HA2 -0.234 3.728 3.960 0.003 0.000 0.256 69 G HA3 -0.234 3.728 3.960 0.003 0.000 0.256 69 G C 0.113 175.017 174.900 0.007 0.000 0.977 69 G CA 0.433 45.530 45.100 -0.006 0.000 0.652 69 G HN 0.605 nan 8.290 nan 0.000 0.531 70 Q N -1.220 118.579 119.800 -0.000 0.000 2.195 70 Q HA 0.633 4.974 4.340 0.003 0.000 0.250 70 Q C -0.401 175.634 176.000 0.059 0.000 0.988 70 Q CA -1.060 54.760 55.803 0.027 0.000 0.911 70 Q CB 1.359 30.098 28.738 0.002 0.000 1.258 70 Q HN 0.266 nan 8.270 nan 0.000 0.475 71 F N 0.296 120.221 119.950 -0.041 0.000 2.467 71 F HA 0.303 4.832 4.527 0.003 0.000 0.362 71 F C 0.866 176.631 175.800 -0.058 0.000 1.090 71 F CA -0.159 57.816 58.000 -0.042 0.000 1.202 71 F CB 0.797 39.781 39.000 -0.028 0.000 1.113 71 F HN 0.602 nan 8.300 nan 0.000 0.541 72 G N 3.087 111.480 108.800 -0.679 0.000 3.088 72 G HA2 0.429 4.391 3.960 0.003 0.000 0.217 72 G HA3 0.429 4.391 3.960 0.003 0.000 0.217 72 G C 0.469 174.898 174.900 -0.785 0.000 1.159 72 G CA 0.207 44.935 45.100 -0.619 0.000 0.760 72 G HN 1.413 nan 8.290 nan 0.000 0.550 73 G N -1.792 106.132 108.800 -1.459 0.000 2.650 73 G HA2 0.330 4.292 3.960 0.003 0.000 0.686 73 G HA3 0.330 4.292 3.960 0.003 0.000 0.686 73 G C 0.557 175.271 174.900 -0.309 0.000 1.205 73 G CA -0.244 44.409 45.100 -0.745 0.000 0.781 73 G HN 0.920 nan 8.290 nan 0.000 0.648 74 G N -0.012 108.837 108.800 0.082 0.000 3.284 74 G HA2 0.633 4.595 3.960 0.003 0.000 0.236 74 G HA3 0.633 4.595 3.960 0.003 0.000 0.236 74 G C 1.618 176.615 174.900 0.161 0.000 1.158 74 G CA 1.601 46.802 45.100 0.168 0.000 0.774 74 G HN 2.607 nan 8.290 nan 0.000 0.545 75 G N 0.347 109.289 108.800 0.237 0.000 2.556 75 G HA2 0.065 4.027 3.960 0.003 0.000 0.283 75 G HA3 0.065 4.027 3.960 0.003 0.000 0.283 75 G C 0.919 175.946 174.900 0.212 0.000 1.177 75 G CA 0.267 45.453 45.100 0.144 0.000 0.978 75 G HN 1.365 nan 8.290 nan 0.000 0.554 76 A N 1.238 124.210 122.820 0.253 0.000 3.051 76 A HA 0.488 4.810 4.320 0.003 0.000 0.257 76 A C 1.163 178.970 177.584 0.371 0.000 1.785 76 A CA 1.332 53.529 52.037 0.267 0.000 1.420 76 A CB -0.665 18.444 19.000 0.180 0.000 1.063 76 A HN 1.018 nan 8.150 nan 0.000 0.630 77 D N -0.848 119.782 120.400 0.383 0.000 2.395 77 D HA 0.220 4.862 4.640 0.003 0.000 0.213 77 D C 1.059 177.546 176.300 0.312 0.000 1.110 77 D CA 0.432 54.682 54.000 0.416 0.000 0.835 77 D CB -0.374 40.675 40.800 0.416 0.000 0.965 77 D HN 0.739 nan 8.370 nan 0.000 0.505 78 G N 0.919 109.877 108.800 0.263 0.000 2.153 78 G HA2 -0.382 3.580 3.960 0.003 0.000 0.252 78 G HA3 -0.382 3.580 3.960 0.003 0.000 0.252 78 G C 1.191 176.235 174.900 0.240 0.000 0.994 78 G CA 1.006 46.262 45.100 0.261 0.000 0.698 78 G HN 0.653 nan 8.290 nan 0.000 0.521 79 S N -0.425 115.432 115.700 0.260 0.000 2.399 79 S HA 0.037 4.509 4.470 0.003 0.000 0.231 79 S C 2.228 176.940 174.600 0.188 0.000 1.022 79 S CA 1.239 59.624 58.200 0.307 0.000 0.983 79 S CB -0.167 63.249 63.200 0.360 0.000 0.803 79 S HN 0.865 nan 8.310 nan 0.000 0.480 80 I N 0.591 121.235 120.570 0.123 0.000 2.530 80 I HA -0.119 4.053 4.170 0.003 0.000 0.257 80 I C 1.819 177.912 176.117 -0.040 0.000 1.179 80 I CA 1.276 62.604 61.300 0.045 0.000 1.440 80 I CB -0.046 37.995 38.000 0.069 0.000 1.087 80 I HN 0.375 nan 8.210 nan 0.000 0.440 81 I N -0.161 120.345 120.570 -0.106 0.000 2.499 81 I HA -0.044 4.128 4.170 0.003 0.000 0.243 81 I C 2.643 178.582 176.117 -0.297 0.000 1.085 81 I CA 0.861 61.974 61.300 -0.311 0.000 1.422 81 I CB -0.579 37.010 38.000 -0.686 0.000 1.165 81 I HN 0.088 nan 8.210 nan 0.000 0.440 82 A N 0.170 122.884 122.820 -0.176 0.000 1.940 82 A HA -0.190 4.132 4.320 0.003 0.000 0.219 82 A C 1.431 178.691 177.584 -0.541 0.000 1.176 82 A CA 1.587 53.510 52.037 -0.189 0.000 0.631 82 A CB -0.613 18.329 19.000 -0.095 0.000 0.814 82 A HN 0.501 nan 8.150 nan 0.000 0.446 83 H N -0.637 118.454 119.070 0.034 0.000 2.528 83 H HA 0.204 4.762 4.556 0.003 0.000 0.256 83 H C 1.473 176.767 175.328 -0.056 0.000 1.204 83 H CA 0.486 56.536 56.048 0.002 0.000 0.955 83 H CB 0.027 29.802 29.762 0.022 0.000 1.817 83 H HN 0.632 nan 8.280 nan 0.000 0.579 84 S N 0.595 116.265 115.700 -0.051 0.000 2.383 84 S HA -0.267 4.205 4.470 0.003 0.000 0.229 84 S C 1.836 176.391 174.600 -0.074 0.000 1.030 84 S CA 1.533 59.687 58.200 -0.076 0.000 1.002 84 S CB -0.414 62.730 63.200 -0.093 0.000 0.829 84 S HN 0.704 nan 8.310 nan 0.000 0.467 85 N N 1.784 120.459 118.700 -0.041 0.000 2.149 85 N HA -0.127 4.615 4.740 0.003 0.000 0.188 85 N C 1.595 177.073 175.510 -0.054 0.000 1.019 85 N CA 1.558 54.589 53.050 -0.032 0.000 0.857 85 N CB -0.385 38.101 38.487 -0.001 0.000 0.997 85 N HN 0.346 nan 8.380 nan 0.000 0.426 86 I N 0.938 121.472 120.570 -0.059 0.000 2.339 86 I HA -0.049 4.123 4.170 0.003 0.000 0.245 86 I C 2.222 178.090 176.117 -0.415 0.000 1.096 86 I CA 1.005 62.232 61.300 -0.122 0.000 1.408 86 I CB -1.229 36.745 38.000 -0.044 0.000 1.092 86 I HN 0.277 nan 8.210 nan 0.000 0.423 87 E N 0.788 120.702 120.200 -0.476 0.000 2.152 87 E HA -0.055 4.297 4.350 0.003 0.000 0.192 87 E C 2.115 178.312 176.600 -0.672 0.000 0.983 87 E CA 0.650 56.491 56.400 -0.932 0.000 0.818 87 E CB 0.017 29.457 29.700 -0.434 0.000 0.758 87 E HN 0.415 nan 8.360 nan 0.000 0.467 88 L N 0.384 121.428 121.223 -0.298 0.000 2.610 88 L HA 0.046 4.388 4.340 0.003 0.000 0.232 88 L C 2.091 178.909 176.870 -0.087 0.000 1.149 88 L CA -0.013 54.746 54.840 -0.135 0.000 0.872 88 L CB -0.190 41.829 42.059 -0.068 0.000 0.992 88 L HN 0.086 nan 8.230 nan 0.000 0.447 89 A N -0.482 122.255 122.820 -0.138 0.000 2.178 89 A HA 0.072 4.394 4.320 0.003 0.000 0.211 89 A C 0.672 178.336 177.584 0.135 0.000 1.157 89 A CA -0.057 51.976 52.037 -0.006 0.000 0.780 89 A CB -0.135 18.868 19.000 0.006 0.000 0.828 89 A HN 0.135 nan 8.150 nan 0.000 0.476 90 F N 0.695 120.654 119.950 0.015 0.000 2.563 90 F HA 0.206 4.734 4.527 0.003 0.000 0.363 90 F C -0.875 174.929 175.800 0.007 0.000 1.123 90 F CA -2.230 55.771 58.000 0.001 0.000 1.307 90 F CB -0.056 38.933 39.000 -0.019 0.000 1.115 90 F HN 0.084 nan 8.300 nan 0.000 0.592 91 P HA -0.156 nan 4.420 nan 0.000 0.218 91 P C 0.876 178.249 177.300 0.123 0.000 1.148 91 P CA 1.756 64.917 63.100 0.102 0.000 0.822 91 P CB 0.039 31.764 31.700 0.042 0.000 0.784 92 A N -0.839 122.062 122.820 0.136 0.000 2.238 92 A HA 0.038 4.360 4.320 0.003 0.000 0.208 92 A C 1.476 179.219 177.584 0.265 0.000 1.177 92 A CA 0.357 52.505 52.037 0.185 0.000 0.804 92 A CB -0.847 18.217 19.000 0.107 0.000 0.823 92 A HN 0.076 nan 8.150 nan 0.000 0.482 93 N N 0.515 119.350 118.700 0.224 0.000 2.273 93 N HA 0.143 4.885 4.740 0.003 0.000 0.231 93 N C 0.611 176.206 175.510 0.141 0.000 1.134 93 N CA 0.383 53.570 53.050 0.228 0.000 0.856 93 N CB 0.617 39.205 38.487 0.167 0.000 1.068 93 N HN 0.396 nan 8.380 nan 0.000 0.510 94 G N -1.304 107.572 108.800 0.127 0.000 2.539 94 G HA2 0.414 4.376 3.960 0.003 0.000 0.258 94 G HA3 0.414 4.376 3.960 0.003 0.000 0.258 94 G C 0.944 175.892 174.900 0.081 0.000 1.202 94 G CA 0.158 45.310 45.100 0.087 0.000 0.851 94 G HN 0.204 nan 8.290 nan 0.000 0.556 95 G N -0.688 108.151 108.800 0.065 0.000 2.160 95 G HA2 -0.247 3.715 3.960 0.003 0.000 0.251 95 G HA3 -0.247 3.715 3.960 0.003 0.000 0.251 95 G C 0.818 175.750 174.900 0.054 0.000 1.008 95 G CA 0.709 45.846 45.100 0.061 0.000 0.724 95 G HN 0.691 nan 8.290 nan 0.000 0.514 96 L N -0.595 120.660 121.223 0.053 0.000 2.642 96 L HA 0.105 4.447 4.340 0.003 0.000 0.233 96 L C 2.749 179.641 176.870 0.037 0.000 1.077 96 L CA 0.917 55.787 54.840 0.050 0.000 0.879 96 L CB -0.439 41.656 42.059 0.059 0.000 1.151 96 L HN 0.218 nan 8.230 nan 0.000 0.495 97 T N -0.218 114.351 114.554 0.026 0.000 2.653 97 T HA -0.240 4.112 4.350 0.003 0.000 0.268 97 T C 1.288 175.997 174.700 0.016 0.000 1.035 97 T CA 1.995 64.102 62.100 0.011 0.000 1.154 97 T CB -0.288 68.585 68.868 0.008 0.000 0.862 97 T HN 0.264 nan 8.240 nan 0.000 0.441 98 D N 0.793 121.210 120.400 0.029 0.000 2.144 98 D HA -0.046 4.596 4.640 0.003 0.000 0.199 98 D C 2.386 178.722 176.300 0.060 0.000 0.984 98 D CA 1.255 55.276 54.000 0.035 0.000 0.834 98 D CB -0.639 40.183 40.800 0.036 0.000 0.955 98 D HN 0.389 nan 8.370 nan 0.000 0.465 99 T N 1.319 115.921 114.554 0.081 0.000 2.812 99 T HA -0.044 4.308 4.350 0.003 0.000 0.264 99 T C 2.006 176.758 174.700 0.088 0.000 1.042 99 T CA 0.214 62.407 62.100 0.156 0.000 1.140 99 T CB 0.092 69.058 68.868 0.164 0.000 0.870 99 T HN 0.070 nan 8.240 nan 0.000 0.445 100 I N 1.690 122.272 120.570 0.020 0.000 2.208 100 I HA -0.108 4.063 4.170 0.003 0.000 0.245 100 I C 2.494 178.559 176.117 -0.087 0.000 1.097 100 I CA 1.408 62.676 61.300 -0.053 0.000 1.363 100 I CB -0.952 37.013 38.000 -0.058 0.000 1.051 100 I HN 0.240 nan 8.210 nan 0.000 0.413 101 E N 0.749 120.922 120.200 -0.044 0.000 2.106 101 E HA -0.092 4.260 4.350 0.003 0.000 0.192 101 E C 2.325 178.906 176.600 -0.031 0.000 0.984 101 E CA 1.263 57.636 56.400 -0.045 0.000 0.806 101 E CB -0.195 29.494 29.700 -0.018 0.000 0.750 101 E HN 0.444 nan 8.360 nan 0.000 0.458 102 A N 1.088 123.915 122.820 0.011 0.000 1.902 102 A HA -0.120 4.202 4.320 0.003 0.000 0.217 102 A C 2.362 179.900 177.584 -0.077 0.000 1.181 102 A CA 1.016 53.074 52.037 0.035 0.000 0.623 102 A CB -0.632 18.485 19.000 0.195 0.000 0.818 102 A HN 0.176 nan 8.150 nan 0.000 0.443 103 L N -1.255 119.870 121.223 -0.162 0.000 2.109 103 L HA -0.113 4.229 4.340 0.003 0.000 0.207 103 L C 2.746 179.530 176.870 -0.143 0.000 1.086 103 L CA 1.353 56.046 54.840 -0.245 0.000 0.760 103 L CB -0.437 41.462 42.059 -0.267 0.000 0.910 103 L HN 0.440 nan 8.230 nan 0.000 0.437 104 R N 0.511 120.908 120.500 -0.172 0.000 2.083 104 R HA -0.219 4.123 4.340 0.003 0.000 0.237 104 R C 2.314 178.630 176.300 0.026 0.000 1.137 104 R CA 1.669 57.669 56.100 -0.167 0.000 0.951 104 R CB -0.264 29.917 30.300 -0.199 0.000 0.851 104 R HN 0.349 nan 8.270 nan 0.000 0.434 105 A N 0.209 123.029 122.820 0.000 0.000 1.902 105 A HA -0.114 4.208 4.320 0.003 0.000 0.217 105 A C 2.281 179.890 177.584 0.042 0.000 1.181 105 A CA 1.683 53.733 52.037 0.022 0.000 0.623 105 A CB -0.538 18.466 19.000 0.008 0.000 0.818 105 A HN 0.244 nan 8.150 nan 0.000 0.443 106 V N -0.076 119.863 119.914 0.041 0.000 2.343 106 V HA -0.168 3.954 4.120 0.003 0.000 0.247 106 V C 2.800 178.994 176.094 0.167 0.000 1.051 106 V CA 1.875 64.243 62.300 0.112 0.000 1.036 106 V CB -1.506 30.345 31.823 0.047 0.000 0.654 106 V HN 0.611 nan 8.190 nan 0.000 0.451 107 G N -0.050 108.857 108.800 0.178 0.000 2.433 107 G HA2 -0.224 3.738 3.960 0.003 0.000 0.216 107 G HA3 -0.224 3.738 3.960 0.003 0.000 0.216 107 G C 1.604 176.584 174.900 0.133 0.000 1.186 107 G CA 1.085 46.330 45.100 0.243 0.000 0.779 107 G HN 0.471 nan 8.290 nan 0.000 0.543 108 I N 0.966 121.633 120.570 0.161 0.000 2.226 108 I HA -0.158 4.014 4.170 0.003 0.000 0.245 108 I C 2.445 178.547 176.117 -0.025 0.000 1.100 108 I CA 0.846 62.178 61.300 0.054 0.000 1.374 108 I CB -0.168 37.881 38.000 0.083 0.000 1.057 108 I HN 0.073 nan 8.210 nan 0.000 0.413 109 N N 0.047 118.719 118.700 -0.048 0.000 2.244 109 N HA -0.170 4.572 4.740 0.003 0.000 0.183 109 N C 1.646 176.962 175.510 -0.323 0.000 1.016 109 N CA 1.402 54.343 53.050 -0.182 0.000 0.866 109 N CB -0.395 37.953 38.487 -0.231 0.000 0.980 109 N HN 0.496 nan 8.380 nan 0.000 0.430 110 H N -1.130 117.884 119.070 -0.093 0.000 2.563 110 H HA 0.279 4.837 4.556 0.003 0.000 0.264 110 H C 0.939 176.154 175.328 -0.189 0.000 0.957 110 H CA 0.478 56.433 56.048 -0.155 0.000 1.173 110 H CB 0.268 29.899 29.762 -0.218 0.000 1.420 110 H HN 0.235 nan 8.280 nan 0.000 0.551 111 G N 1.142 109.902 108.800 -0.067 0.000 2.225 111 G HA2 -0.256 3.706 3.960 0.003 0.000 0.264 111 G HA3 -0.256 3.706 3.960 0.003 0.000 0.264 111 G C 0.172 174.985 174.900 -0.145 0.000 1.060 111 G CA 0.406 45.441 45.100 -0.108 0.000 0.833 111 G HN 0.448 nan 8.290 nan 0.000 0.498 112 V N -2.023 117.800 119.914 -0.151 0.000 2.850 112 V HA 0.940 5.062 4.120 0.003 0.000 0.315 112 V C 0.774 176.825 176.094 -0.071 0.000 1.064 112 V CA -0.299 61.905 62.300 -0.160 0.000 0.979 112 V CB 1.673 33.282 31.823 -0.356 0.000 1.039 112 V HN 1.403 nan 8.190 nan 0.000 0.452 113 S N 1.843 117.546 115.700 0.006 0.000 2.585 113 S HA 0.362 4.834 4.470 0.003 0.000 0.273 113 S C 0.578 175.235 174.600 0.094 0.000 1.339 113 S CA -0.262 57.905 58.200 -0.055 0.000 1.028 113 S CB 0.408 63.609 63.200 0.003 0.000 0.906 113 S HN 0.579 nan 8.310 nan 0.000 0.528 114 F N 1.986 121.980 119.950 0.075 0.000 2.171 114 F HA 0.112 4.641 4.527 0.004 0.000 0.300 114 F C 2.621 178.475 175.800 0.091 0.000 1.090 114 F CA 0.931 58.974 58.000 0.072 0.000 1.293 114 F CB -1.525 37.503 39.000 0.046 0.000 1.013 114 F HN 0.808 nan 8.300 nan 0.000 0.486 115 G N -0.382 108.573 108.800 0.259 0.000 2.418 115 G HA2 -0.217 3.745 3.960 0.003 0.000 0.217 115 G HA3 -0.217 3.745 3.960 0.003 0.000 0.217 115 G C 1.409 176.378 174.900 0.114 0.000 1.158 115 G CA 0.993 46.187 45.100 0.158 0.000 0.771 115 G HN 0.222 nan 8.290 nan 0.000 0.545 116 D N 0.050 120.530 120.400 0.134 0.000 2.117 116 D HA -0.074 4.568 4.640 0.003 0.000 0.198 116 D C 2.387 178.865 176.300 0.297 0.000 0.982 116 D CA 0.435 54.543 54.000 0.180 0.000 0.828 116 D CB -0.344 40.630 40.800 0.290 0.000 0.967 116 D HN 0.231 nan 8.370 nan 0.000 0.464 117 L N 0.804 122.255 121.223 0.380 0.000 2.042 117 L HA -0.112 4.230 4.340 0.003 0.000 0.210 117 L C 2.054 179.060 176.870 0.227 0.000 1.076 117 L CA 1.389 56.449 54.840 0.366 0.000 0.749 117 L CB -0.403 41.844 42.059 0.314 0.000 0.893 117 L HN -0.000 nan 8.230 nan 0.000 0.432 118 I N -0.967 119.707 120.570 0.173 0.000 2.315 118 I HA -0.248 3.924 4.170 0.003 0.000 0.248 118 I C 2.405 178.586 176.117 0.107 0.000 1.117 118 I CA 0.705 62.072 61.300 0.112 0.000 1.404 118 I CB -0.382 37.683 38.000 0.108 0.000 1.071 118 I HN 0.365 nan 8.210 nan 0.000 0.419 119 Q N 0.019 119.898 119.800 0.132 0.000 2.079 119 Q HA -0.184 4.158 4.340 0.003 0.000 0.200 119 Q C 2.143 178.183 176.000 0.066 0.000 0.974 119 Q CA 1.643 57.521 55.803 0.124 0.000 0.840 119 Q CB -0.584 28.250 28.738 0.161 0.000 0.898 119 Q HN 0.433 nan 8.270 nan 0.000 0.430 120 F N 1.275 121.102 119.950 -0.206 0.000 2.075 120 F HA -0.159 4.370 4.527 0.003 0.000 0.297 120 F C 2.184 177.818 175.800 -0.276 0.000 1.113 120 F CA 1.509 59.116 58.000 -0.655 0.000 1.218 120 F CB -0.436 38.018 39.000 -0.910 0.000 0.984 120 F HN 0.059 nan 8.300 nan 0.000 0.472 121 A N -0.881 121.927 122.820 -0.020 0.000 1.972 121 A HA -0.155 4.167 4.320 0.003 0.000 0.219 121 A C 2.152 179.758 177.584 0.036 0.000 1.169 121 A CA 2.142 54.188 52.037 0.015 0.000 0.635 121 A CB -1.353 17.663 19.000 0.026 0.000 0.810 121 A HN 0.457 nan 8.150 nan 0.000 0.446 122 T N 0.183 114.733 114.554 -0.006 0.000 2.737 122 T HA 0.010 4.362 4.350 0.003 0.000 0.265 122 T C 2.281 176.913 174.700 -0.114 0.000 1.038 122 T CA 1.543 63.637 62.100 -0.010 0.000 1.144 122 T CB -0.439 68.434 68.868 0.009 0.000 0.866 122 T HN 0.594 nan 8.240 nan 0.000 0.434 123 A N 1.075 123.771 122.820 -0.206 0.000 1.858 123 A HA -0.055 4.266 4.320 0.003 0.000 0.216 123 A C 2.596 179.979 177.584 -0.336 0.000 1.190 123 A CA 1.483 53.363 52.037 -0.263 0.000 0.617 123 A CB -1.104 17.715 19.000 -0.303 0.000 0.827 123 A HN 0.336 nan 8.150 nan 0.000 0.443 124 V N 0.056 119.681 119.914 -0.482 0.000 2.343 124 V HA -0.197 3.925 4.120 0.003 0.000 0.247 124 V C 2.827 178.701 176.094 -0.367 0.000 1.051 124 V CA 2.005 64.054 62.300 -0.419 0.000 1.036 124 V CB -1.566 29.983 31.823 -0.457 0.000 0.654 124 V HN 0.624 nan 8.190 nan 0.000 0.451 125 G N -0.811 107.776 108.800 -0.356 0.000 2.446 125 G HA2 -0.279 3.683 3.960 0.003 0.000 0.217 125 G HA3 -0.279 3.683 3.960 0.003 0.000 0.217 125 G C 1.618 176.278 174.900 -0.400 0.000 1.168 125 G CA 1.078 45.800 45.100 -0.629 0.000 0.771 125 G HN 0.408 nan 8.290 nan 0.000 0.551 126 M N 1.616 121.060 119.600 -0.261 0.000 2.279 126 M HA -0.092 4.390 4.480 0.003 0.000 0.264 126 M C 2.884 179.045 176.300 -0.230 0.000 1.062 126 M CA 1.520 56.677 55.300 -0.238 0.000 1.099 126 M CB -0.223 32.240 32.600 -0.229 0.000 1.394 126 M HN 0.456 nan 8.290 nan 0.000 0.426 127 S N -0.001 115.560 115.700 -0.231 0.000 2.474 127 S HA -0.104 4.368 4.470 0.003 0.000 0.235 127 S C 1.078 175.577 174.600 -0.169 0.000 0.997 127 S CA 1.237 59.328 58.200 -0.182 0.000 0.949 127 S CB -0.788 62.308 63.200 -0.173 0.000 0.766 127 S HN 0.587 nan 8.310 nan 0.000 0.517 128 N N -0.181 118.386 118.700 -0.221 0.000 2.412 128 N HA 0.179 4.921 4.740 0.003 0.000 0.184 128 N C -0.645 174.783 175.510 -0.137 0.000 1.101 128 N CA 0.091 53.030 53.050 -0.185 0.000 0.881 128 N CB 0.149 38.479 38.487 -0.262 0.000 0.969 128 N HN 0.334 nan 8.380 nan 0.000 0.459 129 c N 2.935 121.456 118.600 -0.132 0.000 2.264 129 c HA 0.372 4.943 4.570 0.003 0.000 0.324 129 c C -2.111 171.952 174.090 -0.044 0.000 1.267 129 c CA -1.976 54.303 56.329 -0.082 0.000 1.618 129 c CB 0.866 43.326 42.510 -0.084 0.000 2.278 129 c HN 0.218 nan 8.230 nan 0.000 0.499 130 P HA 0.209 nan 4.420 nan 0.000 0.265 130 P C 0.859 178.188 177.300 0.048 0.000 1.193 130 P CA 1.437 64.540 63.100 0.004 0.000 0.765 130 P CB 0.520 32.221 31.700 0.001 0.000 0.823 131 G N 1.744 110.577 108.800 0.055 0.000 2.217 131 G HA2 -0.218 3.744 3.960 0.003 0.000 0.246 131 G HA3 -0.218 3.744 3.960 0.003 0.000 0.246 131 G C 0.271 175.282 174.900 0.184 0.000 0.990 131 G CA 0.005 45.172 45.100 0.113 0.000 0.627 131 G HN 0.601 nan 8.290 nan 0.000 0.522 132 S N 3.062 118.797 115.700 0.058 0.000 2.580 132 S HA 0.552 5.024 4.470 0.003 0.000 0.274 132 S C -1.264 173.296 174.600 -0.067 0.000 1.329 132 S CA -0.334 57.794 58.200 -0.120 0.000 1.036 132 S CB 1.686 64.720 63.200 -0.277 0.000 0.919 132 S HN 0.523 nan 8.310 nan 0.000 0.515 133 P HA 0.274 nan 4.420 nan 0.000 0.276 133 P C -0.975 176.293 177.300 -0.054 0.000 1.261 133 P CA -0.692 62.398 63.100 -0.016 0.000 0.800 133 P CB 0.670 32.399 31.700 0.048 0.000 1.066 134 R N 0.738 121.218 120.500 -0.033 0.000 2.220 134 R HA 0.313 4.655 4.340 0.003 0.000 0.340 134 R C -0.149 176.126 176.300 -0.042 0.000 1.076 134 R CA -0.846 55.226 56.100 -0.046 0.000 0.920 134 R CB -0.122 30.163 30.300 -0.026 0.000 1.062 134 R HN 0.351 nan 8.270 nan 0.000 0.469 135 L N 2.332 123.516 121.223 -0.065 0.000 2.461 135 L HA 0.043 4.385 4.340 0.003 0.000 0.272 135 L C 0.909 177.760 176.870 -0.031 0.000 1.197 135 L CA 0.531 55.334 54.840 -0.061 0.000 0.836 135 L CB 0.521 42.528 42.059 -0.088 0.000 1.105 135 L HN 0.518 nan 8.230 nan 0.000 0.477 136 E N 1.843 122.030 120.200 -0.023 0.000 2.390 136 E HA 0.111 4.463 4.350 0.003 0.000 0.261 136 E C -1.519 175.112 176.600 0.051 0.000 1.076 136 E CA -0.271 56.126 56.400 -0.004 0.000 0.905 136 E CB 0.589 30.270 29.700 -0.032 0.000 0.984 136 E HN 0.357 nan 8.360 nan 0.000 0.427 137 F N 5.212 125.089 119.950 -0.122 0.000 2.562 137 F HA 0.381 4.910 4.527 0.003 0.000 0.319 137 F C -2.031 173.659 175.800 -0.184 0.000 1.154 137 F CA -1.037 56.867 58.000 -0.161 0.000 0.931 137 F CB 0.849 39.755 39.000 -0.157 0.000 1.198 137 F HN 0.294 nan 8.300 nan 0.000 0.444 138 L N 4.420 125.102 121.223 -0.901 0.000 2.346 138 L HA 0.691 5.033 4.340 0.003 0.000 0.274 138 L C -0.006 176.187 176.870 -1.128 0.000 1.007 138 L CA -0.553 53.798 54.840 -0.816 0.000 0.818 138 L CB 1.878 43.689 42.059 -0.413 0.000 1.284 138 L HN 0.711 nan 8.230 nan 0.000 0.424 139 T N -0.001 114.065 114.554 -0.813 0.000 2.916 139 T HA 0.682 5.034 4.350 0.003 0.000 0.292 139 T C 0.375 174.927 174.700 -0.246 0.000 1.055 139 T CA 0.326 62.102 62.100 -0.539 0.000 1.009 139 T CB 1.578 70.206 68.868 -0.401 0.000 1.118 139 T HN 0.903 nan 8.240 nan 0.000 0.497 140 G N 2.169 110.894 108.800 -0.125 0.000 2.260 140 G HA2 -0.127 3.835 3.960 0.003 0.000 0.179 140 G HA3 -0.127 3.835 3.960 0.003 0.000 0.179 140 G C 0.057 174.890 174.900 -0.112 0.000 1.002 140 G CA -0.490 44.561 45.100 -0.082 0.000 0.677 140 G HN 0.822 nan 8.290 nan 0.000 0.486 141 R N 1.448 121.800 120.500 -0.246 0.000 2.522 141 R HA 0.403 4.745 4.340 0.003 0.000 0.284 141 R C 0.975 177.239 176.300 -0.060 0.000 1.032 141 R CA 0.688 56.550 56.100 -0.396 0.000 1.049 141 R CB 0.759 30.616 30.300 -0.740 0.000 0.956 141 R HN 0.255 nan 8.270 nan 0.000 0.422 142 S N 1.373 117.159 115.700 0.144 0.000 2.558 142 S HA -0.078 4.394 4.470 0.003 0.000 0.288 142 S C 1.145 175.825 174.600 0.133 0.000 1.318 142 S CA -0.354 57.938 58.200 0.153 0.000 1.056 142 S CB 0.547 63.874 63.200 0.212 0.000 0.853 142 S HN 0.646 nan 8.310 nan 0.000 0.505 143 N N 2.178 120.913 118.700 0.057 0.000 2.457 143 N HA -0.010 4.732 4.740 0.003 0.000 0.180 143 N C 0.033 175.578 175.510 0.060 0.000 1.050 143 N CA 0.593 53.647 53.050 0.007 0.000 0.906 143 N CB -0.078 38.341 38.487 -0.113 0.000 0.968 143 N HN 0.599 nan 8.380 nan 0.000 0.445 144 S N -0.317 115.439 115.700 0.094 0.000 2.528 144 S HA 0.538 5.010 4.470 0.003 0.000 0.277 144 S C -0.007 174.704 174.600 0.186 0.000 1.297 144 S CA -0.726 57.545 58.200 0.118 0.000 1.052 144 S CB 1.226 64.479 63.200 0.088 0.000 0.917 144 S HN 0.276 nan 8.310 nan 0.000 0.492 145 S N 2.052 117.899 115.700 0.244 0.000 2.618 145 S HA 0.621 5.093 4.470 0.003 0.000 0.277 145 S C -1.295 173.491 174.600 0.310 0.000 1.138 145 S CA -1.068 57.315 58.200 0.305 0.000 0.844 145 S CB 1.225 64.650 63.200 0.374 0.000 1.127 145 S HN 0.774 nan 8.310 nan 0.000 0.474 146 Q N 0.320 120.201 119.800 0.134 0.000 2.351 146 Q HA 0.573 4.915 4.340 0.003 0.000 0.273 146 Q C -2.807 173.087 176.000 -0.178 0.000 1.077 146 Q CA -2.484 53.184 55.803 -0.226 0.000 0.843 146 Q CB 1.612 30.044 28.738 -0.510 0.000 1.367 146 Q HN 0.414 nan 8.270 nan 0.000 0.449 147 P HA -0.064 nan 4.420 nan 0.000 0.266 147 P C -0.764 176.675 177.300 0.231 0.000 1.195 147 P CA 0.088 63.128 63.100 -0.099 0.000 0.768 147 P CB 0.703 32.326 31.700 -0.130 0.000 0.838 148 S N 3.905 119.771 115.700 0.276 0.000 2.562 148 S HA 0.252 4.724 4.470 0.003 0.000 0.281 148 S C -2.154 172.635 174.600 0.314 0.000 1.333 148 S CA -1.088 57.288 58.200 0.293 0.000 1.052 148 S CB -0.562 62.820 63.200 0.303 0.000 0.884 148 S HN 0.192 nan 8.310 nan 0.000 0.506 149 P HA 0.261 nan 4.420 nan 0.000 0.270 149 P C -2.415 174.848 177.300 -0.061 0.000 1.223 149 P CA -0.965 62.188 63.100 0.088 0.000 0.785 149 P CB -0.229 31.467 31.700 -0.006 0.000 0.923 150 P HA 0.076 nan 4.420 nan 0.000 0.275 150 P C -0.140 176.891 177.300 -0.449 0.000 1.266 150 P CA 0.028 62.723 63.100 -0.675 0.000 0.793 150 P CB 0.142 31.604 31.700 -0.397 0.000 1.074 151 S N -2.123 113.291 115.700 -0.476 0.000 3.445 151 S HA -0.160 4.312 4.470 0.003 0.000 0.319 151 S C 0.617 175.096 174.600 -0.202 0.000 1.209 151 S CA 0.755 58.794 58.200 -0.268 0.000 0.934 151 S CB -2.384 60.715 63.200 -0.168 0.000 0.999 151 S HN 0.435 nan 8.310 nan 0.000 0.582 152 L N -0.140 120.944 121.223 -0.232 0.000 2.769 152 L HA 0.420 4.762 4.340 0.003 0.000 0.240 152 L C 0.277 177.061 176.870 -0.143 0.000 1.163 152 L CA 0.243 54.998 54.840 -0.142 0.000 0.962 152 L CB 0.154 42.143 42.059 -0.116 0.000 1.258 152 L HN 0.354 nan 8.230 nan 0.000 0.513 153 I N 1.076 121.531 120.570 -0.192 0.000 2.362 153 I HA 0.303 4.475 4.170 0.003 0.000 0.289 153 I C -2.043 174.035 176.117 -0.065 0.000 0.994 153 I CA -1.946 59.223 61.300 -0.218 0.000 1.158 153 I CB 1.480 39.239 38.000 -0.401 0.000 1.315 153 I HN -0.157 nan 8.210 nan 0.000 0.451 154 P HA 0.135 nan 4.420 nan 0.000 0.265 154 P C 0.009 177.414 177.300 0.175 0.000 1.193 154 P CA -0.075 63.111 63.100 0.144 0.000 0.765 154 P CB 0.618 32.463 31.700 0.242 0.000 0.823 155 G N 3.015 111.912 108.800 0.161 0.000 2.489 155 G HA2 0.442 4.404 3.960 0.003 0.000 0.327 155 G HA3 0.442 4.404 3.960 0.003 0.000 0.327 155 G C -1.847 173.169 174.900 0.193 0.000 1.189 155 G CA -1.363 43.858 45.100 0.202 0.000 0.962 155 G HN 0.246 nan 8.290 nan 0.000 0.486 156 P HA -0.017 nan 4.420 nan 0.000 0.223 156 P C 1.360 178.649 177.300 -0.018 0.000 1.151 156 P CA 1.203 64.366 63.100 0.105 0.000 0.787 156 P CB 0.308 32.071 31.700 0.105 0.000 0.788 157 G N -0.861 107.934 108.800 -0.009 0.000 3.042 157 G HA2 -0.009 3.953 3.960 0.003 0.000 0.212 157 G HA3 -0.009 3.953 3.960 0.003 0.000 0.212 157 G C 0.503 175.427 174.900 0.040 0.000 1.166 157 G CA -0.190 44.881 45.100 -0.047 0.000 0.767 157 G HN 0.230 nan 8.290 nan 0.000 0.546 158 N N 1.507 120.249 118.700 0.071 0.000 2.482 158 N HA 0.259 5.001 4.740 0.003 0.000 0.260 158 N C 0.885 176.421 175.510 0.043 0.000 1.236 158 N CA 0.096 53.186 53.050 0.066 0.000 0.938 158 N CB 0.893 39.429 38.487 0.082 0.000 1.128 158 N HN 0.212 nan 8.380 nan 0.000 0.448 159 T N -2.624 111.952 114.554 0.036 0.000 2.788 159 T HA 0.171 4.523 4.350 0.003 0.000 0.287 159 T C 1.542 176.260 174.700 0.031 0.000 1.007 159 T CA -0.798 61.316 62.100 0.022 0.000 1.005 159 T CB 0.351 69.230 68.868 0.018 0.000 1.012 159 T HN 0.086 nan 8.240 nan 0.000 0.530 160 V N 1.391 121.317 119.914 0.020 0.000 2.343 160 V HA -0.173 3.949 4.120 0.003 0.000 0.247 160 V C 3.026 179.144 176.094 0.041 0.000 1.051 160 V CA 2.450 64.767 62.300 0.030 0.000 1.036 160 V CB -1.451 30.378 31.823 0.011 0.000 0.654 160 V HN 1.107 nan 8.190 nan 0.000 0.451 161 T N 0.586 115.159 114.554 0.031 0.000 2.665 161 T HA -0.242 4.110 4.350 0.003 0.000 0.268 161 T C 2.062 176.788 174.700 0.043 0.000 1.035 161 T CA 1.797 63.917 62.100 0.034 0.000 1.151 161 T CB -0.497 68.386 68.868 0.024 0.000 0.862 161 T HN 0.587 nan 8.240 nan 0.000 0.438 162 A N 0.997 123.842 122.820 0.042 0.000 1.877 162 A HA -0.036 4.286 4.320 0.003 0.000 0.216 162 A C 2.325 179.948 177.584 0.065 0.000 1.186 162 A CA 1.306 53.371 52.037 0.048 0.000 0.620 162 A CB -0.787 18.240 19.000 0.046 0.000 0.822 162 A HN 0.523 nan 8.150 nan 0.000 0.443 163 I N -0.319 120.298 120.570 0.078 0.000 2.142 163 I HA -0.259 3.912 4.170 0.003 0.000 0.240 163 I C 2.407 178.591 176.117 0.111 0.000 1.078 163 I CA 1.210 62.572 61.300 0.104 0.000 1.343 163 I CB -0.392 37.674 38.000 0.110 0.000 1.046 163 I HN 0.291 nan 8.210 nan 0.000 0.405 164 L N 0.301 121.582 121.223 0.097 0.000 2.079 164 L HA -0.269 4.073 4.340 0.003 0.000 0.210 164 L C 2.112 179.042 176.870 0.100 0.000 1.081 164 L CA 1.368 56.269 54.840 0.102 0.000 0.752 164 L CB -0.775 41.334 42.059 0.083 0.000 0.896 164 L HN 0.296 nan 8.230 nan 0.000 0.433 165 D N -0.477 119.970 120.400 0.078 0.000 2.097 165 D HA -0.179 4.463 4.640 0.003 0.000 0.197 165 D C 2.247 178.592 176.300 0.075 0.000 0.984 165 D CA 0.935 54.974 54.000 0.065 0.000 0.826 165 D CB -0.055 40.772 40.800 0.044 0.000 0.973 165 D HN 0.048 nan 8.370 nan 0.000 0.460 166 R N 0.157 120.707 120.500 0.084 0.000 2.075 166 R HA 0.004 4.346 4.340 0.003 0.000 0.232 166 R C 1.981 178.370 176.300 0.148 0.000 1.126 166 R CA 1.131 57.284 56.100 0.089 0.000 0.963 166 R CB -0.376 29.973 30.300 0.082 0.000 0.858 166 R HN 0.062 nan 8.270 nan 0.000 0.435 167 M N -0.561 119.154 119.600 0.192 0.000 2.175 167 M HA 0.065 4.547 4.480 0.003 0.000 0.264 167 M C 2.168 178.647 176.300 0.299 0.000 1.063 167 M CA 1.740 57.216 55.300 0.294 0.000 1.119 167 M CB -1.326 31.430 32.600 0.259 0.000 1.377 167 M HN 0.403 nan 8.290 nan 0.000 0.415 168 G N 0.048 108.962 108.800 0.190 0.000 2.408 168 G HA2 -0.258 3.704 3.960 0.003 0.000 0.217 168 G HA3 -0.258 3.704 3.960 0.003 0.000 0.217 168 G C 1.250 176.206 174.900 0.095 0.000 1.150 168 G CA 1.261 46.441 45.100 0.135 0.000 0.776 168 G HN 0.448 nan 8.290 nan 0.000 0.542 169 D N 1.191 121.642 120.400 0.086 0.000 2.104 169 D HA -0.041 4.601 4.640 0.003 0.000 0.194 169 D C 2.694 179.033 176.300 0.064 0.000 0.994 169 D CA 1.572 55.598 54.000 0.043 0.000 0.830 169 D CB -0.503 40.307 40.800 0.016 0.000 0.959 169 D HN 0.219 nan 8.370 nan 0.000 0.452 170 A N -0.971 121.940 122.820 0.152 0.000 1.978 170 A HA 0.212 4.534 4.320 0.003 0.000 0.220 170 A C 1.990 179.656 177.584 0.138 0.000 1.170 170 A CA 2.096 54.295 52.037 0.270 0.000 0.636 170 A CB -0.503 18.744 19.000 0.412 0.000 0.810 170 A HN 0.669 nan 8.150 nan 0.000 0.448 171 G N -3.641 105.154 108.800 -0.009 0.000 2.321 171 G HA2 -0.018 3.944 3.960 0.003 0.000 0.174 171 G HA3 -0.018 3.944 3.960 0.003 0.000 0.174 171 G C -0.153 174.511 174.900 -0.392 0.000 1.008 171 G CA -0.277 44.694 45.100 -0.215 0.000 0.739 171 G HN 0.252 nan 8.290 nan 0.000 0.502 172 F N 2.717 122.721 119.950 0.090 0.000 2.421 172 F HA 0.662 5.191 4.527 0.004 0.000 0.337 172 F C 1.149 176.989 175.800 0.067 0.000 1.105 172 F CA -0.289 57.756 58.000 0.076 0.000 1.049 172 F CB 1.783 40.836 39.000 0.088 0.000 1.139 172 F HN 0.181 nan 8.300 nan 0.000 0.479 173 S N 2.400 118.232 115.700 0.219 0.000 2.632 173 S HA 0.333 4.805 4.470 0.003 0.000 0.267 173 S C -2.068 172.630 174.600 0.164 0.000 1.276 173 S CA -1.096 57.192 58.200 0.146 0.000 0.998 173 S CB 1.382 64.645 63.200 0.105 0.000 0.953 173 S HN 0.373 nan 8.310 nan 0.000 0.547 174 P HA -0.087 nan 4.420 nan 0.000 0.216 174 P C 0.642 178.017 177.300 0.126 0.000 1.150 174 P CA 1.247 64.420 63.100 0.122 0.000 0.843 174 P CB -0.030 31.728 31.700 0.097 0.000 0.787 175 D N -0.666 119.801 120.400 0.110 0.000 2.117 175 D HA -0.136 4.506 4.640 0.003 0.000 0.198 175 D C 1.823 178.186 176.300 0.104 0.000 0.982 175 D CA 1.081 55.139 54.000 0.098 0.000 0.828 175 D CB -0.479 40.365 40.800 0.073 0.000 0.967 175 D HN 0.316 nan 8.370 nan 0.000 0.464 176 E N 0.006 120.288 120.200 0.137 0.000 2.204 176 E HA -0.076 4.276 4.350 0.003 0.000 0.194 176 E C 2.156 178.798 176.600 0.070 0.000 0.989 176 E CA 0.177 56.669 56.400 0.154 0.000 0.824 176 E CB 0.293 30.188 29.700 0.324 0.000 0.756 176 E HN 0.075 nan 8.360 nan 0.000 0.477 177 V N 0.640 120.604 119.914 0.083 0.000 2.307 177 V HA -0.237 3.885 4.120 0.003 0.000 0.245 177 V C 2.284 178.406 176.094 0.047 0.000 1.045 177 V CA 1.323 63.636 62.300 0.021 0.000 1.024 177 V CB -0.330 31.550 31.823 0.095 0.000 0.651 177 V HN 0.145 nan 8.190 nan 0.000 0.449 178 V N 0.377 120.368 119.914 0.129 0.000 2.332 178 V HA -0.274 3.848 4.120 0.003 0.000 0.248 178 V C 2.294 178.442 176.094 0.091 0.000 1.055 178 V CA 2.242 64.645 62.300 0.172 0.000 1.038 178 V CB -0.782 31.170 31.823 0.214 0.000 0.651 178 V HN 0.563 nan 8.190 nan 0.000 0.450 179 D N -0.076 120.362 120.400 0.064 0.000 2.123 179 D HA -0.140 4.502 4.640 0.003 0.000 0.196 179 D C 1.986 178.379 176.300 0.155 0.000 0.992 179 D CA 0.965 55.018 54.000 0.089 0.000 0.833 179 D CB -0.297 40.549 40.800 0.076 0.000 0.954 179 D HN 0.221 nan 8.370 nan 0.000 0.455 180 L N 0.431 121.667 121.223 0.022 0.000 2.131 180 L HA -0.053 4.288 4.340 0.003 0.000 0.210 180 L C 2.106 178.949 176.870 -0.045 0.000 1.092 180 L CA 1.016 55.826 54.840 -0.050 0.000 0.759 180 L CB -0.814 41.053 42.059 -0.322 0.000 0.903 180 L HN 0.088 nan 8.230 nan 0.000 0.435 181 L N -0.895 120.252 121.223 -0.126 0.000 2.622 181 L HA -0.061 4.281 4.340 0.003 0.000 0.233 181 L C 2.285 178.945 176.870 -0.351 0.000 1.156 181 L CA 0.371 55.016 54.840 -0.325 0.000 0.866 181 L CB -0.593 41.327 42.059 -0.232 0.000 0.980 181 L HN 0.208 nan 8.230 nan 0.000 0.448 182 A N 0.161 122.934 122.820 -0.079 0.000 2.067 182 A HA -0.086 4.236 4.320 0.003 0.000 0.219 182 A C 2.494 179.907 177.584 -0.287 0.000 1.158 182 A CA 1.292 53.226 52.037 -0.173 0.000 0.661 182 A CB -0.330 18.630 19.000 -0.067 0.000 0.801 182 A HN 0.400 nan 8.150 nan 0.000 0.452 183 A N -1.105 121.609 122.820 -0.177 0.000 2.125 183 A HA -0.161 4.161 4.320 0.003 0.000 0.219 183 A C 1.654 179.162 177.584 -0.127 0.000 1.156 183 A CA 1.230 53.220 52.037 -0.078 0.000 0.671 183 A CB -0.997 18.036 19.000 0.055 0.000 0.794 183 A HN 0.775 nan 8.150 nan 0.000 0.459 184 H N -1.422 117.294 119.070 -0.590 0.000 2.556 184 H HA 0.052 4.610 4.556 0.004 0.000 0.268 184 H C 1.941 176.809 175.328 -0.767 0.000 0.996 184 H CA 0.426 55.979 56.048 -0.824 0.000 1.157 184 H CB 0.308 29.187 29.762 -1.472 0.000 1.355 184 H HN 0.553 nan 8.280 nan 0.000 0.597 185 S N 0.536 115.981 115.700 -0.425 0.000 2.522 185 S HA -0.015 4.457 4.470 0.003 0.000 0.227 185 S C 0.547 175.091 174.600 -0.093 0.000 0.986 185 S CA 0.218 58.288 58.200 -0.217 0.000 0.929 185 S CB 0.131 63.151 63.200 -0.301 0.000 0.769 185 S HN 0.131 nan 8.310 nan 0.000 0.529 186 L N 1.924 123.103 121.223 -0.074 0.000 2.637 186 L HA 0.676 5.018 4.340 0.003 0.000 0.241 186 L C -0.235 176.586 176.870 -0.081 0.000 1.398 186 L CA -0.191 54.627 54.840 -0.037 0.000 0.895 186 L CB 0.129 42.193 42.059 0.008 0.000 1.183 186 L HN 0.204 nan 8.230 nan 0.000 0.497 187 A N 0.242 122.992 122.820 -0.117 0.000 2.606 187 A HA 0.945 5.267 4.320 0.003 0.000 0.293 187 A C -0.533 176.953 177.584 -0.163 0.000 1.082 187 A CA 0.038 51.976 52.037 -0.166 0.000 0.685 187 A CB 1.911 20.741 19.000 -0.282 0.000 1.284 187 A HN 0.338 nan 8.150 nan 0.000 0.408 188 S N -0.213 115.369 115.700 -0.197 0.000 2.705 188 S HA 0.783 5.255 4.470 0.003 0.000 0.280 188 S C -1.074 173.357 174.600 -0.282 0.000 1.174 188 S CA -0.457 57.617 58.200 -0.210 0.000 0.823 188 S CB 1.461 64.531 63.200 -0.216 0.000 1.162 188 S HN 1.692 nan 8.310 nan 0.000 0.487 189 Q N -0.427 119.153 119.800 -0.367 0.000 2.387 189 Q HA 0.735 5.077 4.340 0.003 0.000 0.273 189 Q C -0.416 175.351 176.000 -0.388 0.000 1.089 189 Q CA -0.675 54.875 55.803 -0.422 0.000 0.824 189 Q CB 1.774 30.055 28.738 -0.761 0.000 1.367 189 Q HN 0.742 nan 8.270 nan 0.000 0.443 190 E N 1.170 121.206 120.200 -0.273 0.000 2.414 190 E HA 0.174 4.526 4.350 0.003 0.000 0.208 190 E C 0.866 177.479 176.600 0.021 0.000 0.820 190 E CA 0.483 56.781 56.400 -0.169 0.000 1.143 190 E CB 0.773 30.387 29.700 -0.142 0.000 1.150 190 E HN 0.861 nan 8.360 nan 0.000 0.540 191 G N 0.342 109.136 108.800 -0.010 0.000 3.020 191 G HA2 0.031 3.993 3.960 0.003 0.000 0.217 191 G HA3 0.031 3.993 3.960 0.003 0.000 0.217 191 G C 1.204 176.141 174.900 0.062 0.000 1.144 191 G CA -0.055 45.074 45.100 0.047 0.000 0.760 191 G HN -0.043 nan 8.290 nan 0.000 0.548 192 L N -0.006 121.224 121.223 0.011 0.000 2.202 192 L HA 0.309 4.651 4.340 0.003 0.000 0.205 192 L C 0.832 177.789 176.870 0.145 0.000 1.083 192 L CA 0.806 55.719 54.840 0.123 0.000 0.790 192 L CB -0.110 41.993 42.059 0.073 0.000 0.942 192 L HN 0.259 nan 8.230 nan 0.000 0.452 193 N N -1.486 117.241 118.700 0.045 0.000 2.685 193 N HA 0.034 4.776 4.740 0.003 0.000 0.252 193 N C 0.711 176.267 175.510 0.076 0.000 1.261 193 N CA 0.308 53.425 53.050 0.112 0.000 0.768 193 N CB 0.688 39.311 38.487 0.226 0.000 1.304 193 N HN -0.018 nan 8.380 nan 0.000 0.536 194 S N 0.398 116.156 115.700 0.097 0.000 2.500 194 S HA -0.111 4.361 4.470 0.003 0.000 0.239 194 S C 1.856 176.529 174.600 0.122 0.000 0.989 194 S CA 0.703 58.982 58.200 0.132 0.000 0.951 194 S CB 0.033 63.293 63.200 0.101 0.000 0.759 194 S HN 0.546 nan 8.310 nan 0.000 0.523 195 A N 2.080 124.960 122.820 0.099 0.000 2.067 195 A HA 0.261 4.583 4.320 0.003 0.000 0.219 195 A C 1.538 179.185 177.584 0.106 0.000 1.158 195 A CA 0.880 52.969 52.037 0.087 0.000 0.661 195 A CB -0.662 18.385 19.000 0.079 0.000 0.801 195 A HN 0.877 nan 8.150 nan 0.000 0.452 196 I N -4.611 116.033 120.570 0.122 0.000 2.976 196 I HA 0.443 4.615 4.170 0.003 0.000 0.328 196 I C -0.214 175.972 176.117 0.114 0.000 1.396 196 I CA -1.006 60.366 61.300 0.121 0.000 0.869 196 I CB -0.014 38.061 38.000 0.125 0.000 2.156 196 I HN 0.033 nan 8.210 nan 0.000 0.595 197 F N 3.983 123.923 119.950 -0.015 0.000 2.623 197 F HA 0.174 4.703 4.527 0.003 0.000 0.383 197 F C 1.509 177.287 175.800 -0.037 0.000 1.077 197 F CA 0.612 58.589 58.000 -0.037 0.000 1.268 197 F CB 0.253 39.239 39.000 -0.023 0.000 1.053 197 F HN 0.498 nan 8.300 nan 0.000 0.571 198 R N 1.838 122.014 120.500 -0.539 0.000 3.770 198 R HA -0.186 4.156 4.340 0.003 0.000 0.305 198 R C -0.251 175.930 176.300 -0.199 0.000 1.184 198 R CA 0.650 56.465 56.100 -0.474 0.000 0.823 198 R CB -2.295 27.689 30.300 -0.526 0.000 1.285 198 R HN 0.730 nan 8.270 nan 0.000 0.499 199 S N 1.111 116.732 115.700 -0.131 0.000 2.525 199 S HA 0.290 4.761 4.470 0.003 0.000 0.285 199 S C -1.588 172.997 174.600 -0.024 0.000 1.283 199 S CA -1.116 57.073 58.200 -0.018 0.000 1.072 199 S CB 0.961 64.203 63.200 0.070 0.000 0.867 199 S HN 0.053 nan 8.310 nan 0.000 0.492 200 P HA 0.212 nan 4.420 nan 0.000 0.274 200 P C 0.221 177.576 177.300 0.093 0.000 1.231 200 P CA -0.659 62.454 63.100 0.022 0.000 0.790 200 P CB 0.674 32.392 31.700 0.030 0.000 0.951 201 L N 0.662 121.926 121.223 0.068 0.000 2.375 201 L HA 0.133 4.475 4.340 0.003 0.000 0.215 201 L C 1.015 178.026 176.870 0.235 0.000 1.108 201 L CA 1.671 56.605 54.840 0.157 0.000 0.830 201 L CB -0.910 41.173 42.059 0.039 0.000 0.959 201 L HN 0.518 nan 8.230 nan 0.000 0.457 202 D N -3.855 116.651 120.400 0.177 0.000 2.592 202 D HA 0.125 4.767 4.640 0.003 0.000 0.263 202 D C 0.745 177.143 176.300 0.162 0.000 1.132 202 D CA 0.140 54.260 54.000 0.201 0.000 0.996 202 D CB 0.617 41.544 40.800 0.212 0.000 1.442 202 D HN -0.129 nan 8.370 nan 0.000 0.486 203 S N -1.394 114.413 115.700 0.179 0.000 2.555 203 S HA 0.016 4.488 4.470 0.003 0.000 0.230 203 S C 0.818 175.449 174.600 0.052 0.000 0.978 203 S CA 0.778 59.047 58.200 0.115 0.000 0.934 203 S CB -1.030 62.216 63.200 0.076 0.000 0.766 203 S HN 0.727 nan 8.310 nan 0.000 0.533 204 T N -1.068 113.515 114.554 0.048 0.000 3.466 204 T HA 0.428 4.780 4.350 0.003 0.000 0.297 204 T C -2.047 172.659 174.700 0.011 0.000 1.640 204 T CA -1.558 60.554 62.100 0.020 0.000 1.631 204 T CB 1.309 70.184 68.868 0.013 0.000 0.928 204 T HN 0.023 nan 8.240 nan 0.000 0.688 205 P HA -0.106 nan 4.420 nan 0.000 0.223 205 P C 0.782 178.071 177.300 -0.018 0.000 1.144 205 P CA 0.976 64.068 63.100 -0.014 0.000 0.783 205 P CB 0.240 31.926 31.700 -0.024 0.000 0.771 206 Q N -0.742 119.051 119.800 -0.011 0.000 2.198 206 Q HA 0.219 4.561 4.340 0.003 0.000 0.209 206 Q C -0.363 175.637 176.000 0.001 0.000 0.848 206 Q CA -0.047 55.749 55.803 -0.013 0.000 0.974 206 Q CB 1.115 29.842 28.738 -0.018 0.000 1.115 206 Q HN 0.068 nan 8.270 nan 0.000 0.494 207 V N 1.188 121.111 119.914 0.015 0.000 2.483 207 V HA 0.235 4.357 4.120 0.003 0.000 0.297 207 V C -0.914 175.215 176.094 0.058 0.000 1.027 207 V CA -0.835 61.484 62.300 0.031 0.000 0.855 207 V CB 1.367 33.196 31.823 0.011 0.000 0.995 207 V HN 0.163 nan 8.190 nan 0.000 0.424 208 F N 6.969 126.872 119.950 -0.078 0.000 2.464 208 F HA 0.497 5.026 4.527 0.003 0.000 0.353 208 F C 0.215 175.971 175.800 -0.073 0.000 1.191 208 F CA -0.367 57.569 58.000 -0.108 0.000 1.147 208 F CB -0.206 38.710 39.000 -0.140 0.000 1.294 208 F HN 0.756 nan 8.300 nan 0.000 0.583 209 D N 1.497 121.681 120.400 -0.360 0.000 2.744 209 D HA 0.196 4.838 4.640 0.003 0.000 0.304 209 D C 0.396 176.539 176.300 -0.262 0.000 1.179 209 D CA -0.694 53.143 54.000 -0.272 0.000 1.024 209 D CB 0.909 41.651 40.800 -0.097 0.000 1.453 209 D HN 0.070 nan 8.370 nan 0.000 0.529 210 T N -0.455 114.027 114.554 -0.121 0.000 3.072 210 T HA -0.075 4.277 4.350 0.003 0.000 0.266 210 T C 1.376 176.121 174.700 0.074 0.000 1.127 210 T CA 0.799 62.901 62.100 0.003 0.000 1.107 210 T CB -0.138 68.706 68.868 -0.040 0.000 0.910 210 T HN 0.247 nan 8.240 nan 0.000 0.513 211 Q N 0.397 120.222 119.800 0.041 0.000 2.152 211 Q HA -0.127 4.215 4.340 0.003 0.000 0.206 211 Q C 1.881 177.936 176.000 0.092 0.000 0.985 211 Q CA 1.256 57.105 55.803 0.077 0.000 0.863 211 Q CB -0.710 28.074 28.738 0.076 0.000 0.904 211 Q HN 0.623 nan 8.270 nan 0.000 0.422 212 F N 0.397 120.291 119.950 -0.092 0.000 2.126 212 F HA -0.270 4.259 4.527 0.003 0.000 0.299 212 F C 1.745 177.460 175.800 -0.141 0.000 1.096 212 F CA 1.326 59.225 58.000 -0.167 0.000 1.255 212 F CB -0.447 38.335 39.000 -0.364 0.000 0.997 212 F HN 0.015 nan 8.300 nan 0.000 0.479 213 Y N 0.014 120.154 120.300 -0.267 0.000 2.314 213 Y HA -0.114 4.438 4.550 0.004 0.000 0.293 213 Y C 2.392 178.303 175.900 0.018 0.000 1.129 213 Y CA 1.545 59.456 58.100 -0.314 0.000 1.201 213 Y CB -0.639 37.587 38.460 -0.391 0.000 0.999 213 Y HN 0.075 nan 8.280 nan 0.000 0.541 214 I N -0.177 120.493 120.570 0.167 0.000 2.193 214 I HA -0.234 3.938 4.170 0.003 0.000 0.240 214 I C 1.975 178.153 176.117 0.103 0.000 1.084 214 I CA 1.483 62.901 61.300 0.197 0.000 1.365 214 I CB -0.314 37.792 38.000 0.177 0.000 1.064 214 I HN 0.186 nan 8.210 nan 0.000 0.410 215 E N 0.250 120.472 120.200 0.038 0.000 2.208 215 E HA -0.158 4.194 4.350 0.003 0.000 0.193 215 E C 2.000 178.528 176.600 -0.119 0.000 0.988 215 E CA 1.687 58.072 56.400 -0.025 0.000 0.828 215 E CB -0.086 29.632 29.700 0.030 0.000 0.763 215 E HN 0.589 nan 8.360 nan 0.000 0.478 216 T N -0.505 113.961 114.554 -0.147 0.000 3.055 216 T HA -0.035 4.317 4.350 0.003 0.000 0.265 216 T C 1.621 176.240 174.700 -0.135 0.000 1.111 216 T CA 0.255 62.256 62.100 -0.165 0.000 1.118 216 T CB 0.072 68.815 68.868 -0.210 0.000 0.909 216 T HN -0.023 nan 8.240 nan 0.000 0.501 217 L N -0.114 121.075 121.223 -0.056 0.000 2.509 217 L HA 0.443 4.785 4.340 0.003 0.000 0.222 217 L C 0.546 177.338 176.870 -0.131 0.000 1.123 217 L CA 0.110 54.902 54.840 -0.081 0.000 0.856 217 L CB -0.981 41.100 42.059 0.036 0.000 0.985 217 L HN 0.268 nan 8.230 nan 0.000 0.456 218 L N 0.287 121.432 121.223 -0.130 0.000 2.439 218 L HA 0.080 4.422 4.340 0.003 0.000 0.269 218 L C 0.658 177.434 176.870 -0.157 0.000 1.179 218 L CA 0.222 54.975 54.840 -0.144 0.000 0.828 218 L CB 0.173 42.145 42.059 -0.144 0.000 1.106 218 L HN 0.087 nan 8.230 nan 0.000 0.467 219 K N 1.959 122.277 120.400 -0.138 0.000 2.451 219 K HA 0.191 4.513 4.320 0.003 0.000 0.280 219 K C 0.364 176.880 176.600 -0.140 0.000 1.020 219 K CA 0.117 56.328 56.287 -0.127 0.000 1.008 219 K CB 0.116 32.555 32.500 -0.101 0.000 0.917 219 K HN 0.845 nan 8.250 nan 0.000 0.478 220 G N 1.636 110.351 108.800 -0.140 0.000 2.356 220 G HA2 0.080 4.042 3.960 0.003 0.000 0.273 220 G HA3 0.080 4.042 3.960 0.003 0.000 0.273 220 G C 0.788 175.620 174.900 -0.114 0.000 1.213 220 G CA -0.343 44.669 45.100 -0.147 0.000 0.955 220 G HN 0.745 nan 8.290 nan 0.000 0.454 221 T N -1.220 113.269 114.554 -0.108 0.000 2.958 221 T HA 0.216 4.568 4.350 0.003 0.000 0.256 221 T C 0.817 175.484 174.700 -0.055 0.000 0.983 221 T CA 0.160 62.218 62.100 -0.070 0.000 0.924 221 T CB 0.596 69.433 68.868 -0.052 0.000 1.136 221 T HN 0.328 nan 8.240 nan 0.000 0.506 222 T N 2.437 116.951 114.554 -0.067 0.000 2.807 222 T HA 0.492 4.844 4.350 0.003 0.000 0.279 222 T C -1.078 173.593 174.700 -0.048 0.000 0.993 222 T CA -0.581 61.495 62.100 -0.041 0.000 0.970 222 T CB 2.283 71.140 68.868 -0.019 0.000 0.950 222 T HN 0.291 nan 8.240 nan 0.000 0.441 223 Q N 4.226 124.010 119.800 -0.026 0.000 2.349 223 Q HA 0.245 4.587 4.340 0.003 0.000 0.254 223 Q C -1.467 174.536 176.000 0.006 0.000 0.980 223 Q CA -2.137 53.652 55.803 -0.023 0.000 0.924 223 Q CB 1.031 29.762 28.738 -0.013 0.000 1.209 223 Q HN 0.344 nan 8.270 nan 0.000 0.445 224 P HA 0.061 nan 4.420 nan 0.000 0.227 224 P C 0.202 177.546 177.300 0.073 0.000 1.161 224 P CA 0.425 63.559 63.100 0.057 0.000 0.788 224 P CB 0.504 32.253 31.700 0.082 0.000 0.822 225 G N 0.265 109.111 108.800 0.076 0.000 2.932 225 G HA2 0.447 4.409 3.960 0.003 0.000 0.283 225 G HA3 0.447 4.409 3.960 0.003 0.000 0.283 225 G C -2.070 172.866 174.900 0.059 0.000 1.336 225 G CA -1.244 43.904 45.100 0.080 0.000 1.056 225 G HN -0.218 nan 8.290 nan 0.000 0.522 226 P HA 0.019 nan 4.420 nan 0.000 0.217 226 P C 0.783 178.109 177.300 0.042 0.000 1.150 226 P CA 1.322 64.449 63.100 0.044 0.000 0.832 226 P CB 0.190 31.915 31.700 0.042 0.000 0.787 227 S N -2.176 113.556 115.700 0.053 0.000 2.732 227 S HA 0.549 5.021 4.470 0.003 0.000 0.293 227 S C -1.014 173.623 174.600 0.063 0.000 1.159 227 S CA -0.963 57.267 58.200 0.050 0.000 0.847 227 S CB 0.751 63.982 63.200 0.053 0.000 1.169 227 S HN -0.260 nan 8.310 nan 0.000 0.501 228 L N 1.887 123.144 121.223 0.056 0.000 2.289 228 L HA 0.594 4.936 4.340 0.003 0.000 0.285 228 L C 1.158 178.091 176.870 0.105 0.000 1.049 228 L CA 0.063 54.939 54.840 0.059 0.000 0.804 228 L CB 0.572 42.640 42.059 0.014 0.000 1.195 228 L HN 1.123 nan 8.230 nan 0.000 0.428 229 G N 2.081 110.981 108.800 0.167 0.000 2.553 229 G HA2 0.169 4.131 3.960 0.003 0.000 0.278 229 G HA3 0.169 4.131 3.960 0.003 0.000 0.278 229 G C -0.586 174.452 174.900 0.230 0.000 1.349 229 G CA -0.435 44.800 45.100 0.226 0.000 1.037 229 G HN 0.411 nan 8.290 nan 0.000 0.508 230 F N 0.933 120.965 119.950 0.136 0.000 2.543 230 F HA 0.381 4.909 4.527 0.002 0.000 0.375 230 F C 1.032 176.921 175.800 0.148 0.000 1.075 230 F CA 0.019 58.087 58.000 0.114 0.000 1.225 230 F CB 0.358 39.417 39.000 0.099 0.000 1.099 230 F HN 1.158 nan 8.300 nan 0.000 0.561 231 A N 3.642 126.072 122.820 -0.650 0.000 2.822 231 A HA -0.295 4.027 4.320 0.003 0.000 0.287 231 A C 0.404 177.852 177.584 -0.227 0.000 1.479 231 A CA 1.148 52.867 52.037 -0.530 0.000 0.779 231 A CB -2.414 16.131 19.000 -0.758 0.000 1.022 231 A HN 0.876 nan 8.150 nan 0.000 0.532 232 E N 0.123 120.225 120.200 -0.163 0.000 2.191 232 E HA 0.496 4.848 4.350 0.003 0.000 0.278 232 E C -0.085 176.363 176.600 -0.253 0.000 0.972 232 E CA -0.672 55.563 56.400 -0.275 0.000 0.804 232 E CB 0.633 30.224 29.700 -0.182 0.000 1.110 232 E HN 0.446 nan 8.360 nan 0.000 0.394 233 E N 2.466 122.465 120.200 -0.335 0.000 2.281 233 E HA 0.255 4.607 4.350 0.003 0.000 0.262 233 E C -0.673 175.774 176.600 -0.255 0.000 0.933 233 E CA -1.034 55.219 56.400 -0.245 0.000 0.809 233 E CB 1.390 30.959 29.700 -0.219 0.000 1.242 233 E HN 0.403 nan 8.360 nan 0.000 0.418 234 L N 1.556 122.670 121.223 -0.182 0.000 2.453 234 L HA 0.040 4.382 4.340 0.003 0.000 0.272 234 L C 0.730 177.487 176.870 -0.188 0.000 1.182 234 L CA 0.637 55.382 54.840 -0.158 0.000 0.858 234 L CB 0.377 42.365 42.059 -0.118 0.000 1.120 234 L HN 0.549 nan 8.230 nan 0.000 0.474 235 S N 5.280 120.866 115.700 -0.190 0.000 2.747 235 S HA 0.637 5.109 4.470 0.003 0.000 0.300 235 S C -1.979 172.458 174.600 -0.271 0.000 1.121 235 S CA -1.016 57.044 58.200 -0.233 0.000 0.995 235 S CB 1.612 64.686 63.200 -0.210 0.000 1.113 235 S HN 0.556 nan 8.310 nan 0.000 0.547 236 P HA 0.229 nan 4.420 nan 0.000 0.240 236 P C -0.473 176.554 177.300 -0.456 0.000 1.190 236 P CA 0.470 63.254 63.100 -0.527 0.000 0.781 236 P CB -0.379 30.894 31.700 -0.711 0.000 0.931 237 F N -3.790 116.153 119.950 -0.012 0.000 2.719 237 F HA 0.594 5.123 4.527 0.002 0.000 0.309 237 F C -3.182 172.621 175.800 0.006 0.000 1.138 237 F CA -3.631 54.366 58.000 -0.004 0.000 0.943 237 F CB -0.625 38.375 39.000 0.000 0.000 1.304 237 F HN -0.441 nan 8.300 nan 0.000 0.445 238 P HA 0.288 nan 4.420 nan 0.000 0.265 238 P C 0.806 178.213 177.300 0.178 0.000 1.187 238 P CA 1.991 65.183 63.100 0.153 0.000 0.766 238 P CB 0.691 32.455 31.700 0.107 0.000 0.820 239 G N 1.403 110.286 108.800 0.137 0.000 2.299 239 G HA2 -0.268 3.694 3.960 0.003 0.000 0.237 239 G HA3 -0.268 3.694 3.960 0.003 0.000 0.237 239 G C 0.222 175.217 174.900 0.158 0.000 1.027 239 G CA 0.121 45.302 45.100 0.134 0.000 0.619 239 G HN 0.647 nan 8.290 nan 0.000 0.513 240 E N -0.007 120.304 120.200 0.184 0.000 2.301 240 E HA 0.600 4.952 4.350 0.003 0.000 0.275 240 E C -0.745 175.939 176.600 0.141 0.000 1.030 240 E CA -1.006 55.492 56.400 0.163 0.000 0.852 240 E CB 0.444 30.219 29.700 0.126 0.000 1.060 240 E HN 0.240 nan 8.360 nan 0.000 0.401 241 F N 3.727 123.683 119.950 0.009 0.000 2.422 241 F HA 0.438 4.967 4.527 0.002 0.000 0.333 241 F C -0.449 175.345 175.800 -0.009 0.000 1.095 241 F CA -0.750 57.246 58.000 -0.006 0.000 1.038 241 F CB 1.123 40.117 39.000 -0.010 0.000 1.156 241 F HN 0.374 nan 8.300 nan 0.000 0.483 242 R N 8.090 128.255 120.500 -0.557 0.000 2.451 242 R HA 0.450 4.792 4.340 0.003 0.000 0.307 242 R C -1.033 174.965 176.300 -0.504 0.000 0.965 242 R CA -0.848 55.057 56.100 -0.325 0.000 0.865 242 R CB 1.261 31.402 30.300 -0.264 0.000 1.174 242 R HN 0.915 nan 8.270 nan 0.000 0.455 243 M N 2.597 122.128 119.600 -0.115 0.000 2.342 243 M HA 0.367 4.848 4.480 0.003 0.000 0.332 243 M C 0.861 177.133 176.300 -0.047 0.000 1.166 243 M CA -0.460 54.819 55.300 -0.035 0.000 1.086 243 M CB 1.858 34.609 32.600 0.250 0.000 1.541 243 M HN 0.627 nan 8.290 nan 0.000 0.462 244 R N 1.302 121.749 120.500 -0.088 0.000 2.096 244 R HA -0.149 4.193 4.340 0.003 0.000 0.240 244 R C 2.160 178.436 176.300 -0.040 0.000 1.139 244 R CA 2.808 58.854 56.100 -0.091 0.000 0.952 244 R CB -0.332 29.895 30.300 -0.122 0.000 0.854 244 R HN 1.040 nan 8.270 nan 0.000 0.436 245 S N 0.401 116.112 115.700 0.018 0.000 2.370 245 S HA -0.171 4.301 4.470 0.003 0.000 0.226 245 S C 1.474 176.114 174.600 0.068 0.000 1.033 245 S CA 1.548 59.782 58.200 0.056 0.000 1.011 245 S CB -0.414 62.857 63.200 0.119 0.000 0.852 245 S HN 0.338 nan 8.310 nan 0.000 0.457 246 D N 2.418 122.906 120.400 0.146 0.000 2.097 246 D HA 0.082 4.724 4.640 0.003 0.000 0.197 246 D C 2.361 178.591 176.300 -0.117 0.000 0.984 246 D CA 1.482 55.603 54.000 0.201 0.000 0.826 246 D CB -0.803 40.269 40.800 0.453 0.000 0.973 246 D HN 0.527 nan 8.370 nan 0.000 0.460 247 A N 0.529 123.276 122.820 -0.121 0.000 1.908 247 A HA -0.159 4.162 4.320 0.003 0.000 0.218 247 A C 2.123 179.546 177.584 -0.269 0.000 1.181 247 A CA 1.062 52.970 52.037 -0.215 0.000 0.627 247 A CB -0.601 18.300 19.000 -0.165 0.000 0.818 247 A HN 0.150 nan 8.150 nan 0.000 0.445 248 L N -0.618 120.487 121.223 -0.197 0.000 2.072 248 L HA -0.020 4.322 4.340 0.003 0.000 0.205 248 L C 2.457 179.186 176.870 -0.235 0.000 1.079 248 L CA 1.340 56.075 54.840 -0.176 0.000 0.752 248 L CB -0.856 41.142 42.059 -0.101 0.000 0.906 248 L HN 0.365 nan 8.230 nan 0.000 0.436 249 L N -1.090 119.973 121.223 -0.268 0.000 2.131 249 L HA -0.198 4.144 4.340 0.003 0.000 0.210 249 L C 2.551 179.042 176.870 -0.632 0.000 1.092 249 L CA 1.099 55.766 54.840 -0.288 0.000 0.759 249 L CB -0.667 41.339 42.059 -0.089 0.000 0.903 249 L HN 0.271 nan 8.230 nan 0.000 0.435 250 A N -0.056 122.035 122.820 -1.214 0.000 1.972 250 A HA -0.168 4.154 4.320 0.003 0.000 0.219 250 A C 2.319 179.540 177.584 -0.604 0.000 1.169 250 A CA 1.461 52.595 52.037 -1.504 0.000 0.635 250 A CB -0.301 17.824 19.000 -1.458 0.000 0.810 250 A HN 0.371 nan 8.150 nan 0.000 0.446 251 R N -0.810 119.449 120.500 -0.402 0.000 2.282 251 R HA 0.100 4.442 4.340 0.003 0.000 0.195 251 R C 0.046 176.261 176.300 -0.142 0.000 0.909 251 R CA -0.015 55.950 56.100 -0.224 0.000 1.039 251 R CB 0.249 30.430 30.300 -0.198 0.000 1.015 251 R HN 0.477 nan 8.270 nan 0.000 0.513 252 D N 0.606 120.926 120.400 -0.133 0.000 2.389 252 D HA -0.039 4.603 4.640 0.003 0.000 0.247 252 D C 0.869 177.147 176.300 -0.038 0.000 1.128 252 D CA 0.159 54.117 54.000 -0.071 0.000 0.884 252 D CB 1.333 42.099 40.800 -0.056 0.000 1.194 252 D HN 0.108 nan 8.370 nan 0.000 0.441 253 S N 4.005 119.693 115.700 -0.020 0.000 2.419 253 S HA -0.210 4.262 4.470 0.003 0.000 0.235 253 S C 1.655 176.263 174.600 0.015 0.000 1.019 253 S CA 0.768 58.967 58.200 -0.002 0.000 0.982 253 S CB -0.020 63.179 63.200 -0.001 0.000 0.789 253 S HN 0.503 nan 8.310 nan 0.000 0.490 254 R N 1.217 121.728 120.500 0.019 0.000 2.193 254 R HA 0.082 4.424 4.340 0.003 0.000 0.213 254 R C 2.120 178.454 176.300 0.058 0.000 1.055 254 R CA 1.522 57.644 56.100 0.036 0.000 0.995 254 R CB -0.315 30.009 30.300 0.039 0.000 0.893 254 R HN 0.787 nan 8.270 nan 0.000 0.459 255 T N -4.662 109.929 114.554 0.062 0.000 2.975 255 T HA 0.349 4.701 4.350 0.003 0.000 0.261 255 T C 1.797 176.582 174.700 0.141 0.000 0.984 255 T CA 0.173 62.343 62.100 0.117 0.000 0.911 255 T CB 0.482 69.439 68.868 0.148 0.000 1.127 255 T HN 0.074 nan 8.240 nan 0.000 0.514 256 A N 1.021 123.883 122.820 0.069 0.000 1.940 256 A HA -0.057 4.265 4.320 0.003 0.000 0.219 256 A C 2.457 180.116 177.584 0.125 0.000 1.176 256 A CA 1.616 53.693 52.037 0.067 0.000 0.631 256 A CB -1.428 17.576 19.000 0.007 0.000 0.814 256 A HN 0.678 nan 8.150 nan 0.000 0.446 257 c N -1.718 116.939 118.600 0.094 0.000 2.450 257 c HA 0.057 4.629 4.570 0.003 0.000 0.279 257 c C 2.735 176.873 174.090 0.081 0.000 1.335 257 c CA 1.117 57.492 56.329 0.078 0.000 1.749 257 c CB -1.083 41.456 42.510 0.048 0.000 1.963 257 c HN 0.704 nan 8.230 nan 0.000 0.501 258 R N 0.316 120.875 120.500 0.099 0.000 2.092 258 R HA -0.087 4.255 4.340 0.003 0.000 0.231 258 R C 2.160 178.493 176.300 0.055 0.000 1.119 258 R CA 1.350 57.486 56.100 0.060 0.000 0.970 258 R CB -0.811 29.536 30.300 0.079 0.000 0.864 258 R HN 0.719 nan 8.270 nan 0.000 0.440 259 W N 1.365 122.649 121.300 -0.026 0.000 2.355 259 W HA -0.228 4.434 4.660 0.003 0.000 0.309 259 W C 1.791 178.274 176.519 -0.059 0.000 1.206 259 W CA 2.057 59.400 57.345 -0.003 0.000 1.284 259 W CB -0.412 29.107 29.460 0.098 0.000 1.145 259 W HN 0.355 nan 8.180 nan 0.000 0.502 260 Q N 0.367 120.322 119.800 0.259 0.000 2.084 260 Q HA -0.205 4.137 4.340 0.003 0.000 0.202 260 Q C 2.371 178.331 176.000 -0.066 0.000 0.978 260 Q CA 2.813 58.697 55.803 0.135 0.000 0.844 260 Q CB -0.344 28.473 28.738 0.133 0.000 0.898 260 Q HN 0.190 nan 8.270 nan 0.000 0.426 261 S N -0.652 114.994 115.700 -0.090 0.000 2.474 261 S HA -0.056 4.416 4.470 0.003 0.000 0.235 261 S C 1.720 176.184 174.600 -0.227 0.000 0.997 261 S CA 0.609 58.723 58.200 -0.144 0.000 0.949 261 S CB -0.028 63.111 63.200 -0.102 0.000 0.766 261 S HN 0.327 nan 8.310 nan 0.000 0.517 262 M N 2.626 122.010 119.600 -0.360 0.000 2.595 262 M HA 0.057 4.539 4.480 0.003 0.000 0.248 262 M C 2.089 178.127 176.300 -0.437 0.000 1.119 262 M CA 1.291 56.236 55.300 -0.592 0.000 1.079 262 M CB -1.419 30.343 32.600 -1.396 0.000 1.472 262 M HN 0.721 nan 8.290 nan 0.000 0.501 263 T N -2.662 111.738 114.554 -0.255 0.000 3.067 263 T HA 0.017 4.368 4.350 0.003 0.000 0.261 263 T C 1.554 176.180 174.700 -0.124 0.000 1.110 263 T CA 1.189 63.217 62.100 -0.120 0.000 1.113 263 T CB -0.224 68.611 68.868 -0.054 0.000 0.917 263 T HN 0.381 nan 8.240 nan 0.000 0.499 264 S N -0.315 115.289 115.700 -0.159 0.000 2.559 264 S HA 0.408 4.880 4.470 0.003 0.000 0.226 264 S C 0.541 175.085 174.600 -0.093 0.000 1.000 264 S CA -0.438 57.688 58.200 -0.122 0.000 0.948 264 S CB 0.325 63.434 63.200 -0.152 0.000 0.870 264 S HN 0.366 nan 8.310 nan 0.000 0.497 265 S N 1.079 116.717 115.700 -0.103 0.000 2.733 265 S HA 0.440 4.911 4.470 0.003 0.000 0.294 265 S C 0.221 174.771 174.600 -0.084 0.000 1.149 265 S CA -0.716 57.436 58.200 -0.080 0.000 1.034 265 S CB 0.818 63.975 63.200 -0.072 0.000 1.015 265 S HN 0.199 nan 8.310 nan 0.000 0.486 266 N N 3.413 122.075 118.700 -0.064 0.000 2.188 266 N HA -0.100 4.642 4.740 0.003 0.000 0.184 266 N C 1.498 176.993 175.510 -0.025 0.000 1.018 266 N CA 1.004 54.015 53.050 -0.064 0.000 0.858 266 N CB -0.109 38.353 38.487 -0.042 0.000 0.989 266 N HN 0.851 nan 8.380 nan 0.000 0.426 267 E N 0.844 121.036 120.200 -0.013 0.000 2.077 267 E HA -0.103 4.249 4.350 0.003 0.000 0.193 267 E C 1.814 178.418 176.600 0.006 0.000 0.989 267 E CA 0.734 57.139 56.400 0.008 0.000 0.800 267 E CB 0.235 29.936 29.700 0.001 0.000 0.746 267 E HN -0.006 nan 8.360 nan 0.000 0.452 268 V N 1.389 121.288 119.914 -0.024 0.000 2.307 268 V HA -0.285 3.837 4.120 0.003 0.000 0.245 268 V C 2.483 178.559 176.094 -0.030 0.000 1.045 268 V CA 2.024 64.304 62.300 -0.033 0.000 1.024 268 V CB -0.475 31.309 31.823 -0.066 0.000 0.651 268 V HN 0.461 nan 8.190 nan 0.000 0.449 269 M N 0.429 119.989 119.600 -0.067 0.000 2.108 269 M HA -0.138 4.344 4.480 0.003 0.000 0.261 269 M C 2.031 178.380 176.300 0.082 0.000 1.066 269 M CA 2.470 57.725 55.300 -0.074 0.000 1.107 269 M CB -0.645 31.850 32.600 -0.175 0.000 1.356 269 M HN 0.401 nan 8.290 nan 0.000 0.406 270 G N -0.502 108.385 108.800 0.146 0.000 2.422 270 G HA2 -0.279 3.683 3.960 0.003 0.000 0.218 270 G HA3 -0.279 3.683 3.960 0.003 0.000 0.218 270 G C 1.265 176.308 174.900 0.238 0.000 1.146 270 G CA 0.999 46.292 45.100 0.321 0.000 0.769 270 G HN 0.516 nan 8.290 nan 0.000 0.547 271 Q N 0.176 120.054 119.800 0.131 0.000 2.123 271 Q HA 0.078 4.420 4.340 0.003 0.000 0.199 271 Q C 2.703 178.757 176.000 0.091 0.000 0.966 271 Q CA 0.986 56.844 55.803 0.091 0.000 0.845 271 Q CB -0.120 28.648 28.738 0.050 0.000 0.907 271 Q HN 0.431 nan 8.270 nan 0.000 0.439 272 R N -1.140 119.416 120.500 0.092 0.000 2.075 272 R HA -0.161 4.181 4.340 0.003 0.000 0.232 272 R C 2.146 178.525 176.300 0.132 0.000 1.126 272 R CA 1.444 57.592 56.100 0.081 0.000 0.963 272 R CB -0.593 29.732 30.300 0.042 0.000 0.858 272 R HN 0.355 nan 8.270 nan 0.000 0.435 273 Y N 1.926 122.265 120.300 0.065 0.000 2.128 273 Y HA -0.237 4.315 4.550 0.003 0.000 0.284 273 Y C 2.591 178.516 175.900 0.041 0.000 1.154 273 Y CA 1.557 59.706 58.100 0.082 0.000 1.149 273 Y CB -0.233 38.357 38.460 0.217 0.000 0.976 273 Y HN -0.123 nan 8.280 nan 0.000 0.505 274 R N 0.169 120.709 120.500 0.067 0.000 2.091 274 R HA -0.220 4.122 4.340 0.003 0.000 0.238 274 R C 2.333 178.587 176.300 -0.076 0.000 1.136 274 R CA 1.486 57.555 56.100 -0.052 0.000 0.959 274 R CB -0.617 29.700 30.300 0.028 0.000 0.856 274 R HN 0.484 nan 8.270 nan 0.000 0.437 275 A N 0.507 123.315 122.820 -0.018 0.000 1.877 275 A HA -0.093 4.229 4.320 0.003 0.000 0.216 275 A C 2.331 179.912 177.584 -0.004 0.000 1.186 275 A CA 1.687 53.721 52.037 -0.005 0.000 0.620 275 A CB -0.717 18.295 19.000 0.020 0.000 0.822 275 A HN 0.532 nan 8.150 nan 0.000 0.443 276 A N -0.963 121.850 122.820 -0.012 0.000 1.898 276 A HA -0.085 4.237 4.320 0.003 0.000 0.216 276 A C 2.174 179.741 177.584 -0.028 0.000 1.181 276 A CA 1.877 53.935 52.037 0.035 0.000 0.620 276 A CB -0.465 18.530 19.000 -0.007 0.000 0.819 276 A HN 0.422 nan 8.150 nan 0.000 0.442 277 M N -0.339 119.121 119.600 -0.233 0.000 2.159 277 M HA -0.100 4.382 4.480 0.003 0.000 0.263 277 M C 2.491 178.737 176.300 -0.090 0.000 1.063 277 M CA 1.517 56.672 55.300 -0.242 0.000 1.110 277 M CB -1.483 30.844 32.600 -0.456 0.000 1.374 277 M HN 0.490 nan 8.290 nan 0.000 0.411 278 A N 0.216 122.994 122.820 -0.071 0.000 1.933 278 A HA -0.210 4.112 4.320 0.003 0.000 0.218 278 A C 2.330 179.915 177.584 0.002 0.000 1.175 278 A CA 2.026 54.042 52.037 -0.035 0.000 0.628 278 A CB -0.630 18.349 19.000 -0.035 0.000 0.814 278 A HN 0.527 nan 8.150 nan 0.000 0.444 279 K N -0.944 119.483 120.400 0.045 0.000 2.031 279 K HA -0.049 4.272 4.320 0.003 0.000 0.205 279 K C 2.111 178.780 176.600 0.114 0.000 1.049 279 K CA 1.464 57.785 56.287 0.056 0.000 0.939 279 K CB -0.252 32.295 32.500 0.078 0.000 0.717 279 K HN 0.452 nan 8.250 nan 0.000 0.438 280 M N 1.212 120.972 119.600 0.267 0.000 2.213 280 M HA -0.165 4.317 4.480 0.003 0.000 0.263 280 M C 1.859 178.244 176.300 0.142 0.000 1.062 280 M CA 2.038 57.531 55.300 0.322 0.000 1.105 280 M CB -0.096 32.663 32.600 0.265 0.000 1.385 280 M HN 0.281 nan 8.290 nan 0.000 0.417 281 S N -0.478 115.264 115.700 0.069 0.000 2.447 281 S HA -0.065 4.407 4.470 0.003 0.000 0.233 281 S C 1.224 175.836 174.600 0.020 0.000 1.006 281 S CA 0.941 59.161 58.200 0.033 0.000 0.957 281 S CB -0.958 62.238 63.200 -0.007 0.000 0.773 281 S HN 0.561 nan 8.310 nan 0.000 0.507 282 V N -1.859 118.069 119.914 0.024 0.000 3.214 282 V HA 0.519 4.641 4.120 0.003 0.000 0.330 282 V C 0.137 176.254 176.094 0.038 0.000 1.403 282 V CA -0.817 61.521 62.300 0.063 0.000 1.143 282 V CB -0.713 31.121 31.823 0.020 0.000 1.098 282 V HN 0.240 nan 8.190 nan 0.000 0.463 283 L N 3.410 124.587 121.223 -0.076 0.000 2.534 283 L HA 0.613 4.955 4.340 0.003 0.000 0.271 283 L C 1.422 177.982 176.870 -0.516 0.000 1.178 283 L CA 1.992 56.563 54.840 -0.449 0.000 0.907 283 L CB 0.225 42.059 42.059 -0.375 0.000 1.164 283 L HN 0.637 nan 8.230 nan 0.000 0.482 284 G N 2.292 110.618 108.800 -0.792 0.000 2.176 284 G HA2 -0.254 3.708 3.960 0.003 0.000 0.232 284 G HA3 -0.254 3.708 3.960 0.003 0.000 0.232 284 G C 0.053 174.507 174.900 -0.743 0.000 0.986 284 G CA -0.070 44.676 45.100 -0.590 0.000 0.643 284 G HN 0.411 nan 8.290 nan 0.000 0.522 285 F N 0.062 119.940 119.950 -0.120 0.000 2.640 285 F HA 0.658 5.187 4.527 0.003 0.000 0.324 285 F C -0.371 175.393 175.800 -0.060 0.000 1.077 285 F CA -1.023 56.942 58.000 -0.058 0.000 0.965 285 F CB 1.583 40.551 39.000 -0.053 0.000 1.351 285 F HN -0.055 nan 8.300 nan 0.000 0.487 286 D N 0.482 120.977 120.400 0.157 0.000 2.392 286 D HA 0.237 4.879 4.640 0.003 0.000 0.228 286 D C 0.897 177.236 176.300 0.065 0.000 1.074 286 D CA -0.636 53.407 54.000 0.071 0.000 0.838 286 D CB 0.995 41.825 40.800 0.049 0.000 1.067 286 D HN 0.612 nan 8.370 nan 0.000 0.511 287 R N 2.907 123.423 120.500 0.026 0.000 2.241 287 R HA -0.076 4.266 4.340 0.003 0.000 0.224 287 R C 0.464 176.751 176.300 -0.022 0.000 1.101 287 R CA 1.115 57.208 56.100 -0.012 0.000 0.995 287 R CB -0.520 29.762 30.300 -0.030 0.000 0.870 287 R HN 0.339 nan 8.270 nan 0.000 0.463 288 N N 0.662 119.358 118.700 -0.007 0.000 2.515 288 N HA 0.014 4.756 4.740 0.003 0.000 0.185 288 N C 1.089 176.596 175.510 -0.005 0.000 1.109 288 N CA 0.516 53.560 53.050 -0.010 0.000 0.903 288 N CB 0.323 38.807 38.487 -0.004 0.000 0.969 288 N HN 0.369 nan 8.380 nan 0.000 0.450 289 A N 0.213 123.037 122.820 0.006 0.000 2.308 289 A HA 0.242 4.564 4.320 0.003 0.000 0.217 289 A C 0.497 178.073 177.584 -0.013 0.000 1.216 289 A CA -0.104 51.940 52.037 0.011 0.000 0.864 289 A CB 0.217 19.244 19.000 0.045 0.000 0.902 289 A HN 0.083 nan 8.150 nan 0.000 0.499 290 L N -0.223 120.973 121.223 -0.045 0.000 2.375 290 L HA 0.407 4.749 4.340 0.003 0.000 0.268 290 L C -0.107 176.697 176.870 -0.110 0.000 1.058 290 L CA -0.566 54.213 54.840 -0.101 0.000 0.803 290 L CB 1.692 43.658 42.059 -0.155 0.000 1.212 290 L HN -0.055 nan 8.230 nan 0.000 0.451 291 T N 0.033 114.502 114.554 -0.142 0.000 2.795 291 T HA 0.142 4.494 4.350 0.003 0.000 0.282 291 T C -0.538 174.041 174.700 -0.201 0.000 0.980 291 T CA -0.395 61.630 62.100 -0.126 0.000 1.012 291 T CB 1.144 69.964 68.868 -0.079 0.000 0.936 291 T HN 0.404 nan 8.240 nan 0.000 0.457 292 D N 1.555 121.865 120.400 -0.150 0.000 2.317 292 D HA 0.180 4.822 4.640 0.003 0.000 0.252 292 D C -0.301 175.918 176.300 -0.134 0.000 1.174 292 D CA -0.608 53.291 54.000 -0.167 0.000 0.866 292 D CB 0.498 41.240 40.800 -0.096 0.000 1.127 292 D HN 0.499 nan 8.370 nan 0.000 0.467 293 c N 3.098 121.586 118.600 -0.186 0.000 2.913 293 c HA 0.189 4.761 4.570 0.003 0.000 0.246 293 c C 1.890 176.037 174.090 0.096 0.000 1.857 293 c CA -0.436 55.870 56.329 -0.038 0.000 1.690 293 c CB -1.056 41.422 42.510 -0.053 0.000 3.235 293 c HN 0.603 nan 8.230 nan 0.000 0.475 294 S N 1.903 117.632 115.700 0.048 0.000 2.419 294 S HA -0.188 4.284 4.470 0.003 0.000 0.233 294 S C 1.553 176.199 174.600 0.077 0.000 1.016 294 S CA 2.137 60.386 58.200 0.082 0.000 0.974 294 S CB -0.265 62.953 63.200 0.030 0.000 0.786 294 S HN 0.941 nan 8.310 nan 0.000 0.492 295 D N 1.077 121.525 120.400 0.080 0.000 2.309 295 D HA -0.083 4.559 4.640 0.003 0.000 0.212 295 D C 1.355 177.733 176.300 0.130 0.000 0.968 295 D CA 0.507 54.568 54.000 0.102 0.000 0.882 295 D CB -0.330 40.543 40.800 0.122 0.000 0.918 295 D HN 0.266 nan 8.370 nan 0.000 0.503 296 V N 0.605 120.567 119.914 0.081 0.000 2.970 296 V HA -0.045 4.077 4.120 0.003 0.000 0.260 296 V C 0.949 177.058 176.094 0.026 0.000 1.100 296 V CA 0.465 62.748 62.300 -0.029 0.000 1.122 296 V CB -0.573 31.102 31.823 -0.246 0.000 0.721 296 V HN 0.300 nan 8.190 nan 0.000 0.483 297 I N 3.438 124.011 120.570 0.005 0.000 2.396 297 I HA 0.243 4.415 4.170 0.003 0.000 0.289 297 I C -1.776 174.322 176.117 -0.031 0.000 1.056 297 I CA -2.744 58.511 61.300 -0.076 0.000 1.365 297 I CB 0.321 38.262 38.000 -0.099 0.000 1.407 297 I HN 0.158 nan 8.210 nan 0.000 0.509 298 P HA 0.216 nan 4.420 nan 0.000 0.276 298 P C -0.412 176.867 177.300 -0.035 0.000 1.252 298 P CA -0.423 62.669 63.100 -0.013 0.000 0.802 298 P CB 0.882 32.579 31.700 -0.006 0.000 1.035 299 S N -0.219 115.470 115.700 -0.018 0.000 2.592 299 S HA 0.503 4.975 4.470 0.003 0.000 0.271 299 S C 0.422 175.000 174.600 -0.037 0.000 1.326 299 S CA -0.467 57.718 58.200 -0.024 0.000 1.024 299 S CB 0.578 63.773 63.200 -0.008 0.000 0.921 299 S HN 0.695 nan 8.310 nan 0.000 0.527 300 A N 1.387 124.182 122.820 -0.042 0.000 2.264 300 A HA 0.668 4.990 4.320 0.003 0.000 0.304 300 A C 0.291 177.860 177.584 -0.025 0.000 1.100 300 A CA -0.756 51.253 52.037 -0.046 0.000 0.839 300 A CB 0.359 19.325 19.000 -0.057 0.000 1.121 300 A HN 0.967 nan 8.150 nan 0.000 0.496 301 V N 0.810 120.711 119.914 -0.022 0.000 2.811 301 V HA 0.472 4.594 4.120 0.003 0.000 0.302 301 V C 0.410 176.502 176.094 -0.003 0.000 1.063 301 V CA -0.111 62.183 62.300 -0.011 0.000 1.088 301 V CB 0.885 32.702 31.823 -0.011 0.000 0.982 301 V HN 0.820 nan 8.190 nan 0.000 0.485 302 S N 3.637 119.338 115.700 0.002 0.000 2.580 302 S HA 0.255 4.727 4.470 0.003 0.000 0.274 302 S C 0.058 174.664 174.600 0.010 0.000 1.329 302 S CA -0.233 57.973 58.200 0.009 0.000 1.036 302 S CB 0.516 63.721 63.200 0.008 0.000 0.919 302 S HN 1.030 nan 8.310 nan 0.000 0.515 303 N N 1.274 119.984 118.700 0.017 0.000 2.439 303 N HA 0.199 4.940 4.740 0.003 0.000 0.249 303 N C -0.288 175.226 175.510 0.007 0.000 1.003 303 N CA -0.304 52.754 53.050 0.013 0.000 0.942 303 N CB 0.049 38.547 38.487 0.019 0.000 1.115 303 N HN 0.542 nan 8.380 nan 0.000 0.505 304 N N 1.484 120.185 118.700 0.003 0.000 2.280 304 N HA 0.183 4.925 4.740 0.003 0.000 0.192 304 N C -0.361 175.147 175.510 -0.002 0.000 1.109 304 N CA -0.334 52.717 53.050 0.000 0.000 0.855 304 N CB 0.590 39.077 38.487 -0.000 0.000 0.974 304 N HN 0.520 nan 8.380 nan 0.000 0.482 305 A N 0.821 123.640 122.820 -0.002 0.000 2.354 305 A HA 0.704 5.026 4.320 0.003 0.000 0.269 305 A C 0.278 177.859 177.584 -0.005 0.000 1.109 305 A CA -0.551 51.483 52.037 -0.004 0.000 0.800 305 A CB 0.431 19.429 19.000 -0.004 0.000 1.045 305 A HN 0.219 nan 8.150 nan 0.000 0.489 306 A N 3.393 126.211 122.820 -0.005 0.000 2.340 306 A HA 0.663 4.984 4.320 0.003 0.000 0.268 306 A C -2.148 175.435 177.584 -0.002 0.000 1.100 306 A CA -1.496 50.538 52.037 -0.006 0.000 0.803 306 A CB -0.424 18.574 19.000 -0.004 0.000 1.043 306 A HN 0.698 nan 8.150 nan 0.000 0.488 307 P HA 0.256 nan 4.420 nan 0.000 0.264 307 P C -0.497 176.818 177.300 0.024 0.000 1.183 307 P CA 0.311 63.416 63.100 0.008 0.000 0.763 307 P CB 0.395 32.092 31.700 -0.004 0.000 0.807 308 V N 0.558 120.496 119.914 0.041 0.000 3.007 308 V HA 0.538 4.660 4.120 0.003 0.000 0.311 308 V C -0.280 175.861 176.094 0.079 0.000 1.120 308 V CA -1.166 61.164 62.300 0.050 0.000 0.980 308 V CB 2.170 34.011 31.823 0.029 0.000 1.033 308 V HN 0.281 nan 8.190 nan 0.000 0.429 309 I N 3.727 124.349 120.570 0.086 0.000 2.304 309 I HA 0.442 4.614 4.170 0.003 0.000 0.291 309 I C -2.231 173.934 176.117 0.080 0.000 1.018 309 I CA -1.729 59.633 61.300 0.105 0.000 1.260 309 I CB 1.762 39.820 38.000 0.097 0.000 1.390 309 I HN 0.518 nan 8.210 nan 0.000 0.475 310 P HA 0.143 nan 4.420 nan 0.000 0.274 310 P C 0.636 177.932 177.300 -0.006 0.000 1.256 310 P CA -0.104 62.998 63.100 0.004 0.000 0.795 310 P CB 0.580 32.228 31.700 -0.087 0.000 1.038 311 G N 0.008 108.754 108.800 -0.089 0.000 2.416 311 G HA2 -0.096 3.866 3.960 0.003 0.000 0.301 311 G HA3 -0.096 3.866 3.960 0.003 0.000 0.301 311 G C 0.963 175.856 174.900 -0.011 0.000 0.985 311 G CA 1.052 46.107 45.100 -0.075 0.000 0.934 311 G HN 1.053 nan 8.290 nan 0.000 0.513 312 G N -1.987 106.813 108.800 0.001 0.000 2.225 312 G HA2 -0.261 3.701 3.960 0.003 0.000 0.254 312 G HA3 -0.261 3.701 3.960 0.003 0.000 0.254 312 G C 0.660 175.574 174.900 0.024 0.000 0.988 312 G CA 0.494 45.601 45.100 0.011 0.000 0.625 312 G HN 1.224 nan 8.290 nan 0.000 0.527 313 L N 1.343 122.592 121.223 0.043 0.000 2.476 313 L HA 0.531 4.873 4.340 0.003 0.000 0.264 313 L C 1.486 178.373 176.870 0.027 0.000 1.224 313 L CA 0.761 55.627 54.840 0.042 0.000 0.821 313 L CB 0.626 42.731 42.059 0.076 0.000 1.101 313 L HN 0.541 nan 8.230 nan 0.000 0.488 314 T N -2.678 111.880 114.554 0.008 0.000 2.676 314 T HA 0.192 4.544 4.350 0.003 0.000 0.269 314 T C 0.617 175.301 174.700 -0.027 0.000 0.952 314 T CA -0.464 61.639 62.100 0.004 0.000 1.040 314 T CB 1.166 70.035 68.868 0.002 0.000 1.352 314 T HN 0.223 nan 8.240 nan 0.000 0.554 315 V N 1.091 120.988 119.914 -0.028 0.000 2.759 315 V HA -0.076 4.046 4.120 0.003 0.000 0.256 315 V C 1.677 177.691 176.094 -0.133 0.000 1.080 315 V CA 2.176 64.417 62.300 -0.099 0.000 1.101 315 V CB -1.162 30.654 31.823 -0.011 0.000 0.698 315 V HN 0.811 nan 8.190 nan 0.000 0.477 316 D N -0.001 120.354 120.400 -0.075 0.000 2.263 316 D HA -0.133 4.509 4.640 0.003 0.000 0.208 316 D C 1.437 177.685 176.300 -0.088 0.000 0.971 316 D CA 1.308 55.266 54.000 -0.071 0.000 0.867 316 D CB -0.174 40.600 40.800 -0.042 0.000 0.929 316 D HN 0.562 nan 8.370 nan 0.000 0.492 317 D N 0.194 120.537 120.400 -0.095 0.000 2.339 317 D HA 0.053 4.695 4.640 0.003 0.000 0.217 317 D C 0.813 177.027 176.300 -0.143 0.000 1.050 317 D CA -0.230 53.713 54.000 -0.095 0.000 0.856 317 D CB 0.893 41.658 40.800 -0.059 0.000 0.922 317 D HN 0.234 nan 8.370 nan 0.000 0.518 318 I N 1.506 121.945 120.570 -0.219 0.000 2.395 318 I HA 0.007 4.179 4.170 0.003 0.000 0.289 318 I C 0.116 176.080 176.117 -0.255 0.000 1.023 318 I CA -0.324 60.787 61.300 -0.316 0.000 1.350 318 I CB 0.765 38.363 38.000 -0.670 0.000 1.409 318 I HN -0.237 nan 8.210 nan 0.000 0.507 319 E N 6.933 127.012 120.200 -0.202 0.000 1.964 319 E HA 0.153 4.505 4.350 0.003 0.000 0.264 319 E C -0.668 175.848 176.600 -0.140 0.000 1.120 319 E CA -0.438 55.871 56.400 -0.151 0.000 1.061 319 E CB 0.408 30.029 29.700 -0.133 0.000 1.190 319 E HN 0.448 nan 8.360 nan 0.000 0.459 320 V N 2.412 122.239 119.914 -0.145 0.000 2.475 320 V HA -0.108 4.014 4.120 0.003 0.000 0.292 320 V C 1.026 177.106 176.094 -0.023 0.000 1.003 320 V CA 0.793 63.054 62.300 -0.064 0.000 1.120 320 V CB 0.720 32.523 31.823 -0.033 0.000 0.937 320 V HN 0.561 nan 8.190 nan 0.000 0.476 321 S N 2.321 118.021 115.700 0.001 0.000 2.559 321 S HA 0.071 4.543 4.470 0.003 0.000 0.226 321 S C 0.470 175.082 174.600 0.019 0.000 1.000 321 S CA -0.178 58.015 58.200 -0.012 0.000 0.948 321 S CB 0.438 63.605 63.200 -0.057 0.000 0.870 321 S HN 0.828 nan 8.310 nan 0.000 0.497 322 c N 4.823 123.458 118.600 0.057 0.000 2.225 322 c HA 0.481 5.053 4.570 0.003 0.000 0.328 322 c C -1.509 172.607 174.090 0.044 0.000 1.187 322 c CA -2.173 54.188 56.329 0.054 0.000 1.665 322 c CB 0.143 42.698 42.510 0.075 0.000 2.253 322 c HN 0.288 nan 8.230 nan 0.000 0.497 323 P HA -0.080 nan 4.420 nan 0.000 0.223 323 P C 1.336 178.649 177.300 0.022 0.000 1.151 323 P CA 1.485 64.597 63.100 0.020 0.000 0.787 323 P CB 0.055 31.762 31.700 0.011 0.000 0.788 324 S N -2.236 113.478 115.700 0.023 0.000 2.486 324 S HA 0.054 4.525 4.470 0.003 0.000 0.220 324 S C 0.790 175.402 174.600 0.019 0.000 1.011 324 S CA -0.228 57.983 58.200 0.019 0.000 0.921 324 S CB -0.294 62.916 63.200 0.015 0.000 0.785 324 S HN 0.131 nan 8.310 nan 0.000 0.517 325 E N 2.229 122.444 120.200 0.026 0.000 2.187 325 E HA 0.451 4.803 4.350 0.003 0.000 0.268 325 E C -3.058 173.563 176.600 0.036 0.000 0.896 325 E CA -2.748 53.663 56.400 0.018 0.000 0.766 325 E CB 1.520 31.224 29.700 0.007 0.000 1.142 325 E HN 0.080 nan 8.360 nan 0.000 0.408 326 P HA 0.028 nan 4.420 nan 0.000 0.269 326 P C -0.709 176.635 177.300 0.074 0.000 1.209 326 P CA -0.136 63.000 63.100 0.060 0.000 0.776 326 P CB 0.210 31.934 31.700 0.039 0.000 0.876 327 F N 4.133 124.085 119.950 0.003 0.000 2.572 327 F HA 0.198 4.727 4.527 0.004 0.000 0.370 327 F C -1.711 174.091 175.800 0.003 0.000 1.103 327 F CA -1.728 56.276 58.000 0.006 0.000 1.286 327 F CB -0.422 38.582 39.000 0.007 0.000 1.105 327 F HN 0.303 nan 8.300 nan 0.000 0.583 328 P HA -0.034 nan 4.420 nan 0.000 0.267 328 P C -0.922 176.276 177.300 -0.169 0.000 1.200 328 P CA 0.042 62.919 63.100 -0.372 0.000 0.772 328 P CB 0.417 31.848 31.700 -0.450 0.000 0.855 329 E N 2.703 122.867 120.200 -0.060 0.000 2.029 329 E HA 0.184 4.536 4.350 0.003 0.000 0.276 329 E C -0.028 176.576 176.600 0.006 0.000 1.163 329 E CA 0.126 56.534 56.400 0.014 0.000 0.909 329 E CB -0.262 29.442 29.700 0.007 0.000 1.046 329 E HN 0.353 nan 8.360 nan 0.000 0.406 330 I N 1.666 122.271 120.570 0.057 0.000 2.607 330 I HA 0.353 4.525 4.170 0.003 0.000 0.305 330 I C 0.544 176.699 176.117 0.063 0.000 0.995 330 I CA -0.971 60.361 61.300 0.053 0.000 1.148 330 I CB 1.737 39.798 38.000 0.102 0.000 1.323 330 I HN 0.352 nan 8.210 nan 0.000 0.461 331 A N 3.513 126.359 122.820 0.043 0.000 2.366 331 A HA 0.531 4.853 4.320 0.003 0.000 0.249 331 A C 0.041 177.652 177.584 0.046 0.000 1.084 331 A CA 0.084 52.143 52.037 0.036 0.000 0.794 331 A CB 0.271 19.284 19.000 0.022 0.000 1.034 331 A HN 0.710 nan 8.150 nan 0.000 0.491 332 T N 0.036 114.612 114.554 0.035 0.000 2.949 332 T HA 0.693 5.045 4.350 0.003 0.000 0.287 332 T C -0.059 174.652 174.700 0.018 0.000 1.034 332 T CA 0.402 62.521 62.100 0.032 0.000 1.018 332 T CB 1.582 70.468 68.868 0.029 0.000 1.135 332 T HN 1.232 nan 8.240 nan 0.000 0.532 333 A N 0.786 123.613 122.820 0.011 0.000 2.401 333 A HA 0.670 4.992 4.320 0.003 0.000 0.310 333 A C -0.310 177.270 177.584 -0.005 0.000 1.075 333 A CA -0.762 51.274 52.037 -0.002 0.000 0.746 333 A CB 1.240 20.232 19.000 -0.015 0.000 1.277 333 A HN 0.662 nan 8.150 nan 0.000 0.425 334 S N 1.081 116.776 115.700 -0.008 0.000 2.835 334 S HA 0.610 5.082 4.470 0.003 0.000 0.286 334 S C 0.306 174.897 174.600 -0.015 0.000 1.194 334 S CA 0.045 58.240 58.200 -0.008 0.000 1.031 334 S CB 0.219 63.415 63.200 -0.006 0.000 1.216 334 S HN 1.366 nan 8.310 nan 0.000 0.502 335 G N 2.543 111.331 108.800 -0.019 0.000 2.649 335 G HA2 0.708 4.670 3.960 0.003 0.000 0.290 335 G HA3 0.708 4.670 3.960 0.003 0.000 0.290 335 G C -3.278 171.606 174.900 -0.026 0.000 1.426 335 G CA -1.171 43.913 45.100 -0.027 0.000 0.794 335 G HN 0.337 nan 8.290 nan 0.000 0.483 336 P HA 0.375 nan 4.420 nan 0.000 0.277 336 P C -0.002 177.271 177.300 -0.046 0.000 1.271 336 P CA -0.536 62.549 63.100 -0.025 0.000 0.795 336 P CB 1.146 32.834 31.700 -0.020 0.000 1.101 337 L N 1.702 122.908 121.223 -0.028 0.000 2.490 337 L HA 0.149 4.491 4.340 0.003 0.000 0.274 337 L C -1.324 175.468 176.870 -0.129 0.000 1.201 337 L CA -1.407 53.401 54.840 -0.054 0.000 0.869 337 L CB -0.237 41.858 42.059 0.059 0.000 1.123 337 L HN 0.361 nan 8.230 nan 0.000 0.484 338 P HA 0.077 nan 4.420 nan 0.000 0.274 338 P C -0.960 176.256 177.300 -0.140 0.000 1.256 338 P CA -0.472 62.462 63.100 -0.276 0.000 0.795 338 P CB 1.304 32.734 31.700 -0.449 0.000 1.038 339 S N 0.452 116.115 115.700 -0.062 0.000 2.605 339 S HA 0.476 4.948 4.470 0.003 0.000 0.308 339 S C -0.582 174.027 174.600 0.015 0.000 1.113 339 S CA -0.826 57.386 58.200 0.020 0.000 1.049 339 S CB -0.108 63.105 63.200 0.021 0.000 1.001 339 S HN 0.257 nan 8.310 nan 0.000 0.480 340 L N 4.259 125.520 121.223 0.064 0.000 2.292 340 L HA 0.606 4.948 4.340 0.003 0.000 0.284 340 L C 0.863 177.762 176.870 0.048 0.000 1.065 340 L CA -0.757 54.115 54.840 0.054 0.000 0.806 340 L CB 1.094 43.215 42.059 0.103 0.000 1.175 340 L HN 0.768 nan 8.230 nan 0.000 0.431 341 A N 5.145 127.982 122.820 0.028 0.000 2.366 341 A HA 0.553 4.875 4.320 0.003 0.000 0.249 341 A C -2.220 175.379 177.584 0.026 0.000 1.084 341 A CA -1.150 50.903 52.037 0.027 0.000 0.794 341 A CB -0.349 18.661 19.000 0.017 0.000 1.034 341 A HN 0.500 nan 8.150 nan 0.000 0.491 342 P HA 0.251 nan 4.420 nan 0.000 0.268 342 P C -0.214 177.077 177.300 -0.015 0.000 1.208 342 P CA 0.372 63.475 63.100 0.006 0.000 0.777 342 P CB 0.416 32.135 31.700 0.030 0.000 0.875 343 A N 4.054 126.843 122.820 -0.052 0.000 2.407 343 A HA 0.428 4.750 4.320 0.003 0.000 0.248 343 A C -1.962 175.591 177.584 -0.053 0.000 1.082 343 A CA -0.873 51.130 52.037 -0.056 0.000 0.785 343 A CB -1.196 17.751 19.000 -0.087 0.000 1.020 343 A HN 0.416 nan 8.150 nan 0.000 0.489 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 344 P CB 0.000 31.689 31.700 -0.018 0.000 0.726