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 1kw3_1_B DATA FIRST_RESID 1 DATA SEQUENCE SIERLGYLGF AVKDVPAWDH FLTKSVGLMA AGSAGDAALY RADQRAWRIA DATA SEQUENCE VQPGELDDLA YAGLEVDDAA ALERMADKLR QAGVAFTRGD EALMQQRKVM DATA SEQUENCE GLLCLQDPFG LPLEIYYGPA EIFHEPFLPS APVSGFVTGD QGIGHFVRCV DATA SEQUENCE PDTAKAMAFY TEVLGFVLSD IIDIQMGPET SVPAHFLHCN GRHHTIALAA DATA SEQUENCE FPIPKRIHHF MLQANTIDDV GYAFDRLDAA GRITSLLGRH TNDQTLSFYA DATA SEQUENCE DTPSPMIEVE FGWGPRTVDS SWTVARHSRT AMWGHKSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.470 174.600 -0.217 0.000 1.055 1 S CA 0.000 58.089 58.200 -0.185 0.000 1.107 1 S CB 0.000 63.084 63.200 -0.193 0.000 0.593 2 I N 2.758 123.166 120.570 -0.271 0.000 2.775 2 I HA 0.085 4.255 4.170 -0.000 0.000 0.290 2 I C 1.652 177.569 176.117 -0.334 0.000 1.203 2 I CA 0.599 61.721 61.300 -0.297 0.000 1.433 2 I CB -0.025 37.780 38.000 -0.326 0.000 1.354 2 I HN 0.831 nan 8.210 nan 0.000 0.579 3 E N 5.897 125.949 120.200 -0.247 0.000 2.166 3 E HA 0.062 4.412 4.350 -0.000 0.000 0.192 3 E C 0.393 176.887 176.600 -0.178 0.000 0.967 3 E CA 0.514 56.795 56.400 -0.200 0.000 0.840 3 E CB 0.499 30.108 29.700 -0.153 0.000 0.795 3 E HN 0.678 nan 8.360 nan 0.000 0.470 4 R N -0.544 119.860 120.500 -0.159 0.000 2.765 4 R HA 0.326 4.666 4.340 -0.000 0.000 0.277 4 R C -1.344 174.939 176.300 -0.028 0.000 1.028 4 R CA -0.824 55.226 56.100 -0.083 0.000 0.860 4 R CB 0.381 30.646 30.300 -0.058 0.000 1.270 4 R HN -0.037 nan 8.270 nan 0.000 0.484 5 L N 1.713 122.964 121.223 0.048 0.000 2.313 5 L HA 0.481 4.821 4.340 -0.000 0.000 0.282 5 L C 0.688 177.589 176.870 0.053 0.000 1.092 5 L CA 0.737 55.632 54.840 0.091 0.000 0.831 5 L CB 1.379 43.535 42.059 0.163 0.000 1.159 5 L HN 0.933 nan 8.230 nan 0.000 0.442 6 G N 4.464 113.288 108.800 0.041 0.000 2.709 6 G HA2 0.123 4.083 3.960 -0.000 0.000 0.208 6 G HA3 0.123 4.083 3.960 -0.000 0.000 0.208 6 G C -0.450 174.452 174.900 0.004 0.000 1.129 6 G CA 0.688 45.831 45.100 0.072 0.000 0.793 6 G HN 0.669 nan 8.290 nan 0.000 0.524 7 Y N -1.765 118.493 120.300 -0.070 0.000 2.624 7 Y HA 0.755 5.305 4.550 -0.000 0.000 0.334 7 Y C -1.637 174.212 175.900 -0.086 0.000 1.155 7 Y CA -2.262 55.692 58.100 -0.243 0.000 1.046 7 Y CB 0.877 38.877 38.460 -0.767 0.000 1.316 7 Y HN -0.092 nan 8.280 nan 0.000 0.457 8 L N 1.946 123.259 121.223 0.149 0.000 2.408 8 L HA 0.886 5.226 4.340 -0.000 0.000 0.268 8 L C -0.157 176.576 176.870 -0.228 0.000 0.986 8 L CA -1.127 53.624 54.840 -0.149 0.000 0.820 8 L CB 2.621 44.461 42.059 -0.364 0.000 1.303 8 L HN 1.066 nan 8.230 nan 0.000 0.411 9 G N 1.586 109.893 108.800 -0.822 0.000 2.530 9 G HA2 0.718 4.678 3.960 -0.000 0.000 0.316 9 G HA3 0.718 4.678 3.960 -0.000 0.000 0.316 9 G C -1.450 172.766 174.900 -1.141 0.000 1.298 9 G CA -0.243 44.198 45.100 -1.098 0.000 0.948 9 G HN 0.244 nan 8.290 nan 0.000 0.486 10 F N 1.027 120.646 119.950 -0.551 0.000 2.480 10 F HA 0.675 5.202 4.527 -0.000 0.000 0.329 10 F C 0.553 176.085 175.800 -0.447 0.000 1.091 10 F CA -0.739 56.930 58.000 -0.553 0.000 0.972 10 F CB 2.733 41.220 39.000 -0.855 0.000 1.150 10 F HN 0.585 nan 8.300 nan 0.000 0.467 11 A N 2.806 125.523 122.820 -0.172 0.000 2.291 11 A HA 0.772 5.092 4.320 -0.000 0.000 0.311 11 A C -1.019 176.480 177.584 -0.141 0.000 1.224 11 A CA -0.604 51.354 52.037 -0.132 0.000 0.821 11 A CB 0.693 19.650 19.000 -0.071 0.000 1.172 11 A HN 0.832 nan 8.150 nan 0.000 0.494 12 V N 0.600 120.410 119.914 -0.174 0.000 3.040 12 V HA 0.563 4.683 4.120 -0.000 0.000 0.312 12 V C 0.498 176.570 176.094 -0.036 0.000 1.115 12 V CA -0.805 61.402 62.300 -0.154 0.000 0.998 12 V CB 1.902 33.455 31.823 -0.450 0.000 1.042 12 V HN 0.782 nan 8.190 nan 0.000 0.433 13 K N 0.128 120.546 120.400 0.030 0.000 2.305 13 K HA 0.132 4.452 4.320 -0.000 0.000 0.199 13 K C 0.040 176.681 176.600 0.067 0.000 1.047 13 K CA 1.076 57.390 56.287 0.044 0.000 0.976 13 K CB 0.199 32.729 32.500 0.049 0.000 0.765 13 K HN 0.821 nan 8.250 nan 0.000 0.474 14 D N 0.628 121.102 120.400 0.124 0.000 2.412 14 D HA 0.081 4.721 4.640 -0.000 0.000 0.276 14 D C 0.730 177.158 176.300 0.212 0.000 1.196 14 D CA -0.201 53.884 54.000 0.142 0.000 0.905 14 D CB 1.077 41.952 40.800 0.125 0.000 1.081 14 D HN -0.277 nan 8.370 nan 0.000 0.502 15 V N 3.959 123.959 119.914 0.144 0.000 2.295 15 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 15 V C -0.771 175.451 176.094 0.214 0.000 1.049 15 V CA 1.516 63.915 62.300 0.164 0.000 1.024 15 V CB -1.031 30.850 31.823 0.098 0.000 0.648 15 V HN 0.436 nan 8.190 nan 0.000 0.447 16 P HA -0.141 nan 4.420 nan 0.000 0.216 16 P C 1.677 179.087 177.300 0.184 0.000 1.150 16 P CA 1.952 65.147 63.100 0.159 0.000 0.837 16 P CB -0.140 31.621 31.700 0.102 0.000 0.786 17 A N -1.791 121.125 122.820 0.161 0.000 1.930 17 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 17 A C 2.065 179.744 177.584 0.158 0.000 1.175 17 A CA 1.210 53.319 52.037 0.119 0.000 0.627 17 A CB -1.833 17.189 19.000 0.036 0.000 0.815 17 A HN 0.193 nan 8.150 nan 0.000 0.443 18 W N 0.139 121.476 121.300 0.061 0.000 2.388 18 W HA -0.092 4.568 4.660 -0.000 0.000 0.294 18 W C 1.979 178.546 176.519 0.079 0.000 1.212 18 W CA 1.578 58.964 57.345 0.067 0.000 1.271 18 W CB -0.281 29.175 29.460 -0.007 0.000 1.126 18 W HN 0.579 nan 8.180 nan 0.000 0.535 19 D N -1.671 118.925 120.400 0.326 0.000 2.097 19 D HA -0.294 4.345 4.640 -0.000 0.000 0.195 19 D C 1.942 178.366 176.300 0.206 0.000 0.989 19 D CA 1.957 56.121 54.000 0.273 0.000 0.827 19 D CB -0.241 40.758 40.800 0.331 0.000 0.966 19 D HN 0.207 nan 8.370 nan 0.000 0.456 20 H N -1.383 117.769 119.070 0.136 0.000 2.353 20 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 20 H C 1.789 177.165 175.328 0.080 0.000 1.090 20 H CA 1.875 57.980 56.048 0.096 0.000 1.327 20 H CB -0.501 29.307 29.762 0.076 0.000 1.383 20 H HN 0.260 nan 8.280 nan 0.000 0.508 21 F N 0.721 120.661 119.950 -0.016 0.000 2.069 21 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 21 F C 1.910 177.623 175.800 -0.145 0.000 1.113 21 F CA 1.675 59.594 58.000 -0.134 0.000 1.214 21 F CB -0.537 38.288 39.000 -0.292 0.000 0.978 21 F HN 0.183 nan 8.300 nan 0.000 0.474 22 L N -0.159 120.909 121.223 -0.259 0.000 2.156 22 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 22 L C 2.422 179.178 176.870 -0.191 0.000 1.095 22 L CA 1.564 56.190 54.840 -0.357 0.000 0.770 22 L CB -1.046 40.758 42.059 -0.426 0.000 0.914 22 L HN 0.415 nan 8.230 nan 0.000 0.439 23 T N -3.527 110.960 114.554 -0.113 0.000 2.967 23 T HA -0.015 4.335 4.350 -0.000 0.000 0.238 23 T C 1.873 176.506 174.700 -0.112 0.000 1.024 23 T CA 0.043 62.129 62.100 -0.023 0.000 1.234 23 T CB -0.113 68.794 68.868 0.065 0.000 0.931 23 T HN -0.063 nan 8.240 nan 0.000 0.417 24 K N 1.440 121.682 120.400 -0.263 0.000 2.148 24 K HA 0.181 4.501 4.320 -0.000 0.000 0.204 24 K C 2.606 179.061 176.600 -0.242 0.000 1.050 24 K CA 0.966 57.069 56.287 -0.307 0.000 0.942 24 K CB -0.453 31.689 32.500 -0.598 0.000 0.724 24 K HN 0.382 nan 8.250 nan 0.000 0.446 25 S N 0.305 115.844 115.700 -0.268 0.000 2.384 25 S HA -0.007 4.463 4.470 -0.000 0.000 0.217 25 S C 2.143 176.634 174.600 -0.181 0.000 1.041 25 S CA 0.474 58.557 58.200 -0.195 0.000 0.948 25 S CB 0.010 63.114 63.200 -0.159 0.000 0.872 25 S HN -0.046 nan 8.310 nan 0.000 0.512 26 V N 0.729 120.496 119.914 -0.245 0.000 2.488 26 V HA 0.161 4.281 4.120 -0.000 0.000 0.246 26 V C 1.863 178.103 176.094 0.244 0.000 1.046 26 V CA 1.404 63.685 62.300 -0.031 0.000 1.053 26 V CB -0.814 30.899 31.823 -0.183 0.000 0.679 26 V HN 0.709 nan 8.190 nan 0.000 0.458 27 G N -0.571 108.315 108.800 0.143 0.000 2.184 27 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.206 27 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.206 27 G C 0.095 175.201 174.900 0.342 0.000 0.995 27 G CA -0.031 45.215 45.100 0.243 0.000 0.651 27 G HN 0.375 nan 8.290 nan 0.000 0.511 28 L N 0.636 122.029 121.223 0.284 0.000 2.473 28 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 28 L C 1.274 178.334 176.870 0.317 0.000 1.215 28 L CA -0.077 54.969 54.840 0.344 0.000 0.823 28 L CB 0.699 42.895 42.059 0.230 0.000 1.099 28 L HN 0.360 nan 8.230 nan 0.000 0.483 29 M N 1.967 121.793 119.600 0.376 0.000 2.144 29 M HA 0.399 4.879 4.480 -0.000 0.000 0.356 29 M C -0.094 176.334 176.300 0.213 0.000 1.217 29 M CA -0.483 54.939 55.300 0.202 0.000 1.087 29 M CB 1.257 33.946 32.600 0.149 0.000 1.609 29 M HN 0.695 nan 8.290 nan 0.000 0.467 30 A N 4.252 127.155 122.820 0.138 0.000 2.477 30 A HA 0.549 4.869 4.320 -0.000 0.000 0.246 30 A C 0.257 177.801 177.584 -0.067 0.000 1.078 30 A CA 0.130 52.162 52.037 -0.007 0.000 0.770 30 A CB -0.020 18.988 19.000 0.013 0.000 1.011 30 A HN 1.045 nan 8.150 nan 0.000 0.494 31 A N 2.548 125.265 122.820 -0.172 0.000 2.806 31 A HA 0.604 4.924 4.320 -0.000 0.000 0.266 31 A C 1.044 178.548 177.584 -0.132 0.000 0.926 31 A CA 0.751 52.731 52.037 -0.095 0.000 1.068 31 A CB -0.800 18.189 19.000 -0.018 0.000 1.189 31 A HN 2.860 nan 8.150 nan 0.000 0.481 32 G N 0.435 109.145 108.800 -0.150 0.000 2.539 32 G HA2 0.132 4.092 3.960 -0.000 0.000 0.256 32 G HA3 0.132 4.092 3.960 -0.000 0.000 0.256 32 G C 0.183 174.979 174.900 -0.174 0.000 1.233 32 G CA 0.344 45.366 45.100 -0.130 0.000 0.936 32 G HN 2.223 nan 8.290 nan 0.000 0.571 33 S N -1.371 114.239 115.700 -0.150 0.000 2.607 33 S HA 0.949 5.419 4.470 -0.000 0.000 0.273 33 S C -0.505 173.985 174.600 -0.183 0.000 1.148 33 S CA 0.441 58.539 58.200 -0.169 0.000 0.833 33 S CB 1.858 64.987 63.200 -0.120 0.000 1.130 33 S HN 2.586 nan 8.310 nan 0.000 0.470 34 A N 0.816 123.502 122.820 -0.223 0.000 2.385 34 A HA 0.875 5.195 4.320 -0.000 0.000 0.290 34 A C 0.855 178.324 177.584 -0.191 0.000 1.094 34 A CA 0.005 51.905 52.037 -0.228 0.000 0.729 34 A CB 0.280 19.075 19.000 -0.342 0.000 1.194 34 A HN 2.635 nan 8.150 nan 0.000 0.442 35 G N 2.779 111.497 108.800 -0.138 0.000 2.583 35 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.292 35 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.292 35 G C 0.463 175.307 174.900 -0.094 0.000 1.203 35 G CA 1.117 46.151 45.100 -0.109 0.000 0.987 35 G HN 1.608 nan 8.290 nan 0.000 0.554 36 D N 1.370 121.720 120.400 -0.083 0.000 2.325 36 D HA 0.544 5.184 4.640 -0.000 0.000 0.225 36 D C 0.845 177.106 176.300 -0.065 0.000 1.096 36 D CA 0.974 54.937 54.000 -0.062 0.000 0.844 36 D CB -0.262 40.512 40.800 -0.043 0.000 0.925 36 D HN 1.117 nan 8.370 nan 0.000 0.513 37 A N 0.287 123.045 122.820 -0.103 0.000 2.292 37 A HA 0.701 5.021 4.320 -0.000 0.000 0.319 37 A C 0.146 177.656 177.584 -0.124 0.000 1.206 37 A CA -0.540 51.432 52.037 -0.109 0.000 0.835 37 A CB 1.025 19.923 19.000 -0.170 0.000 1.164 37 A HN 0.301 nan 8.150 nan 0.000 0.505 38 A N 2.831 125.619 122.820 -0.054 0.000 2.363 38 A HA 0.624 4.944 4.320 -0.000 0.000 0.270 38 A C -0.180 177.293 177.584 -0.184 0.000 1.121 38 A CA -0.206 51.771 52.037 -0.099 0.000 0.800 38 A CB -0.014 19.021 19.000 0.059 0.000 1.052 38 A HN 0.827 nan 8.150 nan 0.000 0.493 39 L N 1.841 122.818 121.223 -0.410 0.000 2.331 39 L HA 0.600 4.940 4.340 -0.000 0.000 0.275 39 L C -1.193 175.301 176.870 -0.626 0.000 1.022 39 L CA -0.610 54.040 54.840 -0.317 0.000 0.812 39 L CB 1.394 43.325 42.059 -0.213 0.000 1.257 39 L HN 0.730 nan 8.230 nan 0.000 0.435 40 Y N 0.757 121.168 120.300 0.185 0.000 2.457 40 Y HA 0.555 5.105 4.550 -0.000 0.000 0.343 40 Y C -0.284 175.726 175.900 0.184 0.000 0.994 40 Y CA -0.837 57.367 58.100 0.174 0.000 1.031 40 Y CB 2.023 40.584 38.460 0.169 0.000 1.246 40 Y HN 0.416 nan 8.280 nan 0.000 0.449 41 R N 0.763 121.440 120.500 0.295 0.000 2.732 41 R HA 0.803 5.142 4.340 -0.000 0.000 0.278 41 R C -0.071 176.360 176.300 0.218 0.000 0.976 41 R CA -0.574 55.661 56.100 0.224 0.000 0.963 41 R CB 1.763 32.209 30.300 0.244 0.000 1.150 41 R HN 0.858 nan 8.270 nan 0.000 0.478 42 A N 0.939 123.711 122.820 -0.079 0.000 2.456 42 A HA 0.156 4.476 4.320 -0.000 0.000 0.237 42 A C -0.266 176.810 177.584 -0.847 0.000 1.217 42 A CA 0.317 52.097 52.037 -0.429 0.000 0.962 42 A CB 0.175 18.882 19.000 -0.488 0.000 1.079 42 A HN 0.816 nan 8.150 nan 0.000 0.536 43 D N -2.791 117.281 120.400 -0.546 0.000 3.734 43 D HA -0.021 4.619 4.640 -0.000 0.000 0.350 43 D C 0.822 177.001 176.300 -0.201 0.000 1.511 43 D CA 0.331 54.086 54.000 -0.409 0.000 0.956 43 D CB -0.547 40.100 40.800 -0.255 0.000 1.470 43 D HN -0.131 nan 8.370 nan 0.000 0.598 44 Q N -0.182 119.464 119.800 -0.257 0.000 2.369 44 Q HA 0.007 4.347 4.340 -0.000 0.000 0.206 44 Q C 0.094 175.889 176.000 -0.342 0.000 0.963 44 Q CA 0.611 56.138 55.803 -0.460 0.000 0.894 44 Q CB -0.127 27.973 28.738 -1.063 0.000 0.965 44 Q HN 0.266 nan 8.270 nan 0.000 0.475 45 R N 0.785 121.158 120.500 -0.211 0.000 2.590 45 R HA 0.226 4.566 4.340 -0.000 0.000 0.274 45 R C 1.246 177.502 176.300 -0.074 0.000 1.061 45 R CA 0.698 56.712 56.100 -0.144 0.000 1.081 45 R CB 0.308 30.516 30.300 -0.154 0.000 0.984 45 R HN 0.315 nan 8.270 nan 0.000 0.448 46 A N 4.146 126.958 122.820 -0.013 0.000 1.978 46 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 46 A C 0.381 178.101 177.584 0.227 0.000 1.170 46 A CA 1.498 53.593 52.037 0.097 0.000 0.636 46 A CB -0.207 18.887 19.000 0.157 0.000 0.810 46 A HN 0.779 nan 8.150 nan 0.000 0.448 47 W N -4.117 117.149 121.300 -0.057 0.000 3.275 47 W HA 0.681 5.341 4.660 -0.000 0.000 0.306 47 W C -0.557 175.957 176.519 -0.010 0.000 1.259 47 W CA -0.796 56.524 57.345 -0.041 0.000 1.194 47 W CB 0.526 29.938 29.460 -0.081 0.000 1.375 47 W HN -0.169 nan 8.180 nan 0.000 0.564 48 R N 0.989 121.510 120.500 0.034 0.000 2.350 48 R HA 0.359 4.699 4.340 -0.000 0.000 0.199 48 R C 0.235 176.592 176.300 0.096 0.000 0.876 48 R CA 0.327 56.355 56.100 -0.120 0.000 1.062 48 R CB 0.968 31.232 30.300 -0.060 0.000 1.263 48 R HN 0.388 nan 8.270 nan 0.000 0.641 49 I N 0.965 121.759 120.570 0.373 0.000 2.498 49 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 49 I C -0.563 175.901 176.117 0.578 0.000 1.032 49 I CA -1.042 60.515 61.300 0.428 0.000 1.073 49 I CB 1.817 40.008 38.000 0.318 0.000 1.251 49 I HN -0.093 nan 8.210 nan 0.000 0.426 50 A N 6.137 129.217 122.820 0.434 0.000 2.350 50 A HA 0.826 5.146 4.320 -0.000 0.000 0.324 50 A C -0.901 176.758 177.584 0.126 0.000 1.118 50 A CA -0.521 51.630 52.037 0.191 0.000 0.783 50 A CB 1.694 20.651 19.000 -0.072 0.000 1.236 50 A HN 0.421 nan 8.150 nan 0.000 0.457 51 V N 3.627 123.620 119.914 0.131 0.000 2.443 51 V HA 0.490 4.610 4.120 -0.000 0.000 0.293 51 V C -0.252 175.835 176.094 -0.012 0.000 1.021 51 V CA -0.477 61.833 62.300 0.016 0.000 0.848 51 V CB 1.275 33.145 31.823 0.078 0.000 0.998 51 V HN 1.051 nan 8.190 nan 0.000 0.424 52 Q N 5.902 125.660 119.800 -0.070 0.000 2.399 52 Q HA 0.679 5.019 4.340 -0.000 0.000 0.276 52 Q C -2.960 173.005 176.000 -0.059 0.000 1.098 52 Q CA -2.385 53.390 55.803 -0.046 0.000 0.827 52 Q CB 3.088 31.809 28.738 -0.030 0.000 1.386 52 Q HN 0.403 nan 8.270 nan 0.000 0.443 53 P HA 0.351 nan 4.420 nan 0.000 0.275 53 P C -0.492 176.792 177.300 -0.027 0.000 1.227 53 P CA 0.289 63.374 63.100 -0.026 0.000 0.781 53 P CB 0.972 32.667 31.700 -0.008 0.000 0.906 54 G N 1.639 110.423 108.800 -0.026 0.000 2.442 54 G HA2 0.117 4.077 3.960 -0.000 0.000 0.296 54 G HA3 0.117 4.077 3.960 -0.000 0.000 0.296 54 G C 0.097 174.992 174.900 -0.009 0.000 1.564 54 G CA -0.411 44.678 45.100 -0.017 0.000 0.828 54 G HN 0.265 nan 8.290 nan 0.000 0.571 55 E N 0.584 120.784 120.200 -0.000 0.000 2.347 55 E HA 0.010 4.360 4.350 -0.000 0.000 0.196 55 E C 2.524 179.131 176.600 0.012 0.000 1.008 55 E CA 0.145 56.550 56.400 0.008 0.000 0.852 55 E CB 0.152 29.858 29.700 0.009 0.000 0.783 55 E HN 0.526 nan 8.360 nan 0.000 0.505 56 L N 0.819 122.046 121.223 0.006 0.000 2.043 56 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 56 L C 0.451 177.337 176.870 0.027 0.000 1.075 56 L CA 1.064 55.912 54.840 0.013 0.000 0.752 56 L CB -0.350 41.710 42.059 0.001 0.000 0.891 56 L HN 0.083 nan 8.230 nan 0.000 0.432 57 D N 0.626 121.039 120.400 0.022 0.000 2.697 57 D HA -0.187 4.453 4.640 -0.000 0.000 0.238 57 D C -0.447 175.908 176.300 0.092 0.000 1.152 57 D CA 0.921 54.955 54.000 0.056 0.000 0.666 57 D CB -0.566 40.280 40.800 0.077 0.000 1.037 57 D HN 0.394 nan 8.370 nan 0.000 0.423 58 D N -0.959 119.486 120.400 0.076 0.000 2.665 58 D HA 0.275 4.915 4.640 -0.000 0.000 0.287 58 D C -1.008 175.334 176.300 0.070 0.000 1.266 58 D CA -0.719 53.350 54.000 0.116 0.000 0.830 58 D CB 0.901 41.735 40.800 0.057 0.000 1.356 58 D HN 0.015 nan 8.370 nan 0.000 0.437 59 L N 1.548 122.753 121.223 -0.030 0.000 2.477 59 L HA 0.462 4.801 4.340 -0.000 0.000 0.272 59 L C 0.913 177.576 176.870 -0.346 0.000 1.157 59 L CA 0.560 55.125 54.840 -0.458 0.000 0.889 59 L CB 0.503 42.256 42.059 -0.510 0.000 1.158 59 L HN 0.523 nan 8.230 nan 0.000 0.473 60 A N 5.418 127.970 122.820 -0.446 0.000 2.044 60 A HA 0.239 4.559 4.320 -0.000 0.000 0.213 60 A C -0.220 177.328 177.584 -0.060 0.000 1.169 60 A CA 1.030 52.941 52.037 -0.211 0.000 0.724 60 A CB -0.196 18.714 19.000 -0.151 0.000 0.840 60 A HN 0.839 nan 8.150 nan 0.000 0.463 61 Y N -4.887 115.308 120.300 -0.176 0.000 2.620 61 Y HA 0.665 5.215 4.550 -0.000 0.000 0.331 61 Y C -0.770 175.067 175.900 -0.104 0.000 1.173 61 Y CA -1.416 56.639 58.100 -0.075 0.000 1.076 61 Y CB 0.431 38.913 38.460 0.036 0.000 1.336 61 Y HN 0.252 nan 8.280 nan 0.000 0.459 62 A N 1.091 123.990 122.820 0.132 0.000 2.356 62 A HA 0.823 5.143 4.320 -0.000 0.000 0.310 62 A C -0.293 177.315 177.584 0.040 0.000 1.075 62 A CA -0.502 51.563 52.037 0.047 0.000 0.746 62 A CB 1.031 20.064 19.000 0.055 0.000 1.221 62 A HN 1.574 nan 8.150 nan 0.000 0.443 63 G N 1.428 110.023 108.800 -0.342 0.000 2.319 63 G HA2 0.546 4.505 3.960 -0.000 0.000 0.308 63 G HA3 0.546 4.505 3.960 -0.000 0.000 0.308 63 G C -0.608 174.198 174.900 -0.157 0.000 1.117 63 G CA -0.367 44.275 45.100 -0.764 0.000 0.903 63 G HN 0.642 nan 8.290 nan 0.000 0.436 64 L N 2.315 123.559 121.223 0.035 0.000 2.280 64 L HA 0.429 4.769 4.340 -0.000 0.000 0.287 64 L C 0.312 177.016 176.870 -0.276 0.000 1.023 64 L CA -0.636 54.200 54.840 -0.006 0.000 0.819 64 L CB 1.881 43.996 42.059 0.093 0.000 1.212 64 L HN 0.546 nan 8.230 nan 0.000 0.420 65 E N 3.068 123.005 120.200 -0.438 0.000 2.231 65 E HA 0.548 4.898 4.350 -0.000 0.000 0.277 65 E C -0.923 175.428 176.600 -0.416 0.000 0.999 65 E CA -0.675 55.241 56.400 -0.806 0.000 0.827 65 E CB 1.899 31.248 29.700 -0.586 0.000 1.101 65 E HN 0.422 nan 8.360 nan 0.000 0.393 66 V N 0.842 120.538 119.914 -0.364 0.000 3.113 66 V HA 0.405 4.525 4.120 -0.000 0.000 0.316 66 V C 0.046 176.071 176.094 -0.114 0.000 1.125 66 V CA -0.667 61.517 62.300 -0.194 0.000 1.026 66 V CB 1.856 33.585 31.823 -0.156 0.000 1.080 66 V HN 0.674 nan 8.190 nan 0.000 0.444 67 D N 0.847 121.198 120.400 -0.081 0.000 2.348 67 D HA 0.201 4.841 4.640 -0.000 0.000 0.211 67 D C -0.057 176.247 176.300 0.006 0.000 0.998 67 D CA 1.364 55.346 54.000 -0.030 0.000 0.873 67 D CB 0.224 40.998 40.800 -0.043 0.000 0.925 67 D HN 0.997 nan 8.370 nan 0.000 0.524 68 D N -2.680 117.677 120.400 -0.071 0.000 2.725 68 D HA 0.392 5.032 4.640 -0.000 0.000 0.292 68 D C 0.460 176.364 176.300 -0.660 0.000 1.288 68 D CA -0.636 53.239 54.000 -0.207 0.000 0.784 68 D CB 0.578 41.294 40.800 -0.141 0.000 1.308 68 D HN -0.193 nan 8.370 nan 0.000 0.429 69 A N 0.090 122.299 122.820 -1.019 0.000 1.933 69 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 69 A C 2.168 179.475 177.584 -0.462 0.000 1.175 69 A CA 2.332 53.707 52.037 -1.103 0.000 0.628 69 A CB -1.313 17.275 19.000 -0.688 0.000 0.814 69 A HN 0.759 nan 8.150 nan 0.000 0.444 70 A N -0.163 122.478 122.820 -0.297 0.000 1.930 70 A HA 0.197 4.516 4.320 -0.000 0.000 0.217 70 A C 2.464 179.949 177.584 -0.166 0.000 1.175 70 A CA 1.891 53.821 52.037 -0.178 0.000 0.627 70 A CB -0.907 18.017 19.000 -0.126 0.000 0.815 70 A HN 1.026 nan 8.150 nan 0.000 0.443 71 A N -0.613 122.096 122.820 -0.186 0.000 1.933 71 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 71 A C 2.108 179.601 177.584 -0.152 0.000 1.175 71 A CA 1.641 53.586 52.037 -0.153 0.000 0.628 71 A CB -0.530 18.383 19.000 -0.145 0.000 0.814 71 A HN 0.579 nan 8.150 nan 0.000 0.444 72 L N -0.307 120.810 121.223 -0.177 0.000 2.056 72 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 72 L C 2.231 179.036 176.870 -0.108 0.000 1.078 72 L CA 2.014 56.785 54.840 -0.115 0.000 0.749 72 L CB -0.419 41.612 42.059 -0.047 0.000 0.901 72 L HN 0.316 nan 8.230 nan 0.000 0.433 73 E N -0.141 119.995 120.200 -0.108 0.000 2.110 73 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 73 E C 2.333 178.881 176.600 -0.087 0.000 0.988 73 E CA 0.984 57.340 56.400 -0.074 0.000 0.804 73 E CB -0.267 29.398 29.700 -0.057 0.000 0.745 73 E HN 0.532 nan 8.360 nan 0.000 0.458 74 R N -0.112 120.329 120.500 -0.099 0.000 2.096 74 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 74 R C 2.282 178.508 176.300 -0.123 0.000 1.127 74 R CA 1.099 57.141 56.100 -0.098 0.000 0.968 74 R CB -0.169 30.074 30.300 -0.096 0.000 0.861 74 R HN 0.160 nan 8.270 nan 0.000 0.440 75 M N 0.010 119.520 119.600 -0.149 0.000 2.175 75 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 75 M C 2.433 178.568 176.300 -0.274 0.000 1.063 75 M CA 1.347 56.532 55.300 -0.192 0.000 1.119 75 M CB -1.052 31.436 32.600 -0.186 0.000 1.377 75 M HN 0.148 nan 8.290 nan 0.000 0.415 76 A N 0.536 123.180 122.820 -0.294 0.000 1.908 76 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 76 A C 1.890 179.348 177.584 -0.209 0.000 1.181 76 A CA 2.033 53.807 52.037 -0.438 0.000 0.627 76 A CB -0.742 18.148 19.000 -0.183 0.000 0.818 76 A HN 0.413 nan 8.150 nan 0.000 0.445 77 D N -0.209 120.131 120.400 -0.101 0.000 2.117 77 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 77 D C 1.932 178.198 176.300 -0.056 0.000 0.987 77 D CA 1.410 55.386 54.000 -0.040 0.000 0.829 77 D CB -0.304 40.473 40.800 -0.038 0.000 0.961 77 D HN 0.507 nan 8.370 nan 0.000 0.460 78 K N 0.287 120.625 120.400 -0.103 0.000 2.057 78 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 78 K C 2.340 178.882 176.600 -0.097 0.000 1.049 78 K CA 0.607 56.832 56.287 -0.104 0.000 0.931 78 K CB -0.131 32.287 32.500 -0.136 0.000 0.714 78 K HN 0.152 nan 8.250 nan 0.000 0.440 79 L N 0.547 121.683 121.223 -0.146 0.000 2.017 79 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 79 L C 2.580 179.501 176.870 0.084 0.000 1.073 79 L CA 1.277 56.067 54.840 -0.083 0.000 0.745 79 L CB -0.449 41.438 42.059 -0.287 0.000 0.894 79 L HN 0.171 nan 8.230 nan 0.000 0.432 80 R N -0.042 120.546 120.500 0.146 0.000 2.080 80 R HA -0.213 4.126 4.340 -0.000 0.000 0.236 80 R C 2.306 178.654 176.300 0.080 0.000 1.137 80 R CA 1.697 57.905 56.100 0.181 0.000 0.943 80 R CB -0.433 29.971 30.300 0.173 0.000 0.846 80 R HN 0.495 nan 8.270 nan 0.000 0.431 81 Q N -0.288 119.534 119.800 0.036 0.000 2.170 81 Q HA -0.088 4.251 4.340 -0.000 0.000 0.203 81 Q C 1.819 177.825 176.000 0.010 0.000 0.976 81 Q CA 1.470 57.282 55.803 0.014 0.000 0.858 81 Q CB 0.008 28.741 28.738 -0.007 0.000 0.907 81 Q HN 0.357 nan 8.270 nan 0.000 0.433 82 A N -0.127 122.699 122.820 0.010 0.000 2.251 82 A HA 0.304 4.624 4.320 -0.000 0.000 0.209 82 A C 1.439 179.043 177.584 0.033 0.000 1.187 82 A CA 0.652 52.694 52.037 0.009 0.000 0.823 82 A CB -0.193 18.799 19.000 -0.013 0.000 0.846 82 A HN 0.429 nan 8.150 nan 0.000 0.486 83 G N -1.017 107.812 108.800 0.049 0.000 2.176 83 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.252 83 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.252 83 G C 0.069 175.013 174.900 0.072 0.000 1.024 83 G CA 0.247 45.379 45.100 0.052 0.000 0.755 83 G HN 0.785 nan 8.290 nan 0.000 0.507 84 V N 0.926 120.909 119.914 0.115 0.000 2.406 84 V HA 0.676 4.796 4.120 -0.000 0.000 0.272 84 V C 1.062 177.286 176.094 0.217 0.000 1.043 84 V CA -0.315 62.074 62.300 0.148 0.000 0.915 84 V CB 1.165 33.100 31.823 0.186 0.000 0.988 84 V HN 1.062 nan 8.190 nan 0.000 0.466 85 A N 6.343 129.246 122.820 0.138 0.000 2.462 85 A HA 0.703 5.023 4.320 -0.000 0.000 0.243 85 A C -0.471 177.252 177.584 0.232 0.000 1.076 85 A CA 0.118 52.217 52.037 0.103 0.000 0.773 85 A CB -0.095 18.918 19.000 0.021 0.000 1.010 85 A HN 1.147 nan 8.150 nan 0.000 0.493 86 F N -0.520 119.439 119.950 0.014 0.000 2.693 86 F HA 0.758 5.285 4.527 -0.000 0.000 0.309 86 F C -0.289 175.521 175.800 0.017 0.000 1.129 86 F CA -0.308 57.705 58.000 0.021 0.000 0.948 86 F CB 1.260 40.279 39.000 0.031 0.000 1.315 86 F HN 0.694 nan 8.300 nan 0.000 0.447 87 T N -0.928 113.699 114.554 0.123 0.000 2.916 87 T HA 0.611 4.961 4.350 -0.000 0.000 0.292 87 T C -0.952 173.859 174.700 0.185 0.000 1.055 87 T CA -1.177 60.936 62.100 0.021 0.000 1.009 87 T CB 2.021 70.891 68.868 0.003 0.000 1.118 87 T HN 0.880 nan 8.240 nan 0.000 0.497 88 R N 0.586 121.161 120.500 0.125 0.000 2.221 88 R HA 0.517 4.856 4.340 -0.000 0.000 0.327 88 R C 0.887 177.243 176.300 0.094 0.000 1.033 88 R CA -0.572 55.618 56.100 0.150 0.000 0.887 88 R CB 0.915 31.292 30.300 0.128 0.000 1.057 88 R HN 0.935 nan 8.270 nan 0.000 0.455 89 G N 2.788 111.647 108.800 0.098 0.000 2.305 89 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.243 89 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.243 89 G C -0.058 174.867 174.900 0.042 0.000 1.288 89 G CA -0.462 44.673 45.100 0.059 0.000 0.901 89 G HN 0.685 nan 8.290 nan 0.000 0.516 90 D N 0.812 121.223 120.400 0.019 0.000 2.433 90 D HA 0.102 4.742 4.640 -0.000 0.000 0.255 90 D C 1.283 177.585 176.300 0.003 0.000 1.226 90 D CA -0.664 53.343 54.000 0.011 0.000 1.015 90 D CB 0.620 41.419 40.800 -0.000 0.000 1.091 90 D HN 0.358 nan 8.370 nan 0.000 0.527 91 E N 0.084 120.284 120.200 0.001 0.000 2.085 91 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 91 E C 1.924 178.512 176.600 -0.020 0.000 0.994 91 E CA 2.127 58.524 56.400 -0.005 0.000 0.801 91 E CB -0.738 28.960 29.700 -0.004 0.000 0.743 91 E HN 0.523 nan 8.360 nan 0.000 0.453 92 A N 0.239 123.043 122.820 -0.026 0.000 1.902 92 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 92 A C 2.206 179.756 177.584 -0.057 0.000 1.181 92 A CA 1.577 53.590 52.037 -0.041 0.000 0.623 92 A CB -0.772 18.203 19.000 -0.041 0.000 0.818 92 A HN 0.390 nan 8.150 nan 0.000 0.443 93 L N -0.729 120.464 121.223 -0.050 0.000 2.072 93 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 93 L C 2.515 179.349 176.870 -0.061 0.000 1.079 93 L CA 1.888 56.688 54.840 -0.068 0.000 0.752 93 L CB -0.502 41.526 42.059 -0.052 0.000 0.906 93 L HN 0.428 nan 8.230 nan 0.000 0.436 94 M N -1.187 118.395 119.600 -0.031 0.000 2.108 94 M HA -0.283 4.197 4.480 -0.000 0.000 0.261 94 M C 2.341 178.617 176.300 -0.040 0.000 1.066 94 M CA 2.049 57.336 55.300 -0.022 0.000 1.107 94 M CB -0.453 32.142 32.600 -0.008 0.000 1.356 94 M HN 0.418 nan 8.290 nan 0.000 0.406 95 Q N 0.192 119.963 119.800 -0.048 0.000 2.079 95 Q HA -0.268 4.072 4.340 -0.000 0.000 0.200 95 Q C 2.043 177.987 176.000 -0.093 0.000 0.974 95 Q CA 1.771 57.541 55.803 -0.056 0.000 0.840 95 Q CB -0.012 28.695 28.738 -0.051 0.000 0.898 95 Q HN 0.402 nan 8.270 nan 0.000 0.430 96 Q N 0.311 120.038 119.800 -0.122 0.000 2.061 96 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 96 Q C 1.505 177.343 176.000 -0.269 0.000 0.984 96 Q CA 1.671 57.356 55.803 -0.197 0.000 0.846 96 Q CB 0.071 28.691 28.738 -0.196 0.000 0.902 96 Q HN 0.208 nan 8.270 nan 0.000 0.421 97 R N 0.515 120.906 120.500 -0.183 0.000 2.317 97 R HA 0.130 4.470 4.340 -0.000 0.000 0.208 97 R C -0.102 176.265 176.300 0.113 0.000 0.914 97 R CA 0.433 56.474 56.100 -0.099 0.000 1.060 97 R CB 0.103 30.354 30.300 -0.082 0.000 1.015 97 R HN 0.307 nan 8.270 nan 0.000 0.498 98 K N 0.499 120.912 120.400 0.021 0.000 3.239 98 K HA -0.123 4.197 4.320 -0.000 0.000 0.270 98 K C -0.188 176.430 176.600 0.031 0.000 1.049 98 K CA 0.777 57.097 56.287 0.054 0.000 0.769 98 K CB -2.092 30.491 32.500 0.139 0.000 1.305 98 K HN 0.210 nan 8.250 nan 0.000 0.469 99 V N -3.776 116.132 119.914 -0.010 0.000 3.102 99 V HA 0.488 4.608 4.120 -0.000 0.000 0.312 99 V C 1.130 177.167 176.094 -0.094 0.000 1.135 99 V CA -1.243 61.038 62.300 -0.031 0.000 1.022 99 V CB 2.024 33.855 31.823 0.014 0.000 1.056 99 V HN 0.203 nan 8.190 nan 0.000 0.436 100 M N 1.332 120.778 119.600 -0.258 0.000 2.514 100 M HA 0.458 4.938 4.480 -0.000 0.000 0.258 100 M C 0.834 176.973 176.300 -0.269 0.000 1.119 100 M CA 1.332 56.416 55.300 -0.360 0.000 1.111 100 M CB 0.528 32.726 32.600 -0.671 0.000 1.390 100 M HN 1.027 nan 8.290 nan 0.000 0.475 101 G N 1.009 109.689 108.800 -0.200 0.000 2.655 101 G HA2 0.588 4.548 3.960 -0.000 0.000 0.296 101 G HA3 0.588 4.548 3.960 -0.000 0.000 0.296 101 G C -1.907 173.109 174.900 0.193 0.000 1.485 101 G CA -0.814 44.349 45.100 0.104 0.000 0.869 101 G HN 0.245 nan 8.290 nan 0.000 0.540 102 L N -1.108 120.230 121.223 0.191 0.000 2.582 102 L HA 0.867 5.206 4.340 -0.000 0.000 0.257 102 L C -1.695 175.279 176.870 0.173 0.000 0.974 102 L CA -1.336 53.630 54.840 0.209 0.000 0.851 102 L CB 1.869 44.060 42.059 0.220 0.000 1.424 102 L HN 0.460 nan 8.230 nan 0.000 0.412 103 L N 1.559 122.878 121.223 0.159 0.000 2.322 103 L HA 0.662 5.002 4.340 -0.000 0.000 0.281 103 L C -0.879 176.088 176.870 0.161 0.000 1.014 103 L CA -0.579 54.358 54.840 0.163 0.000 0.815 103 L CB 1.960 44.038 42.059 0.032 0.000 1.247 103 L HN 0.676 nan 8.230 nan 0.000 0.421 104 C N 4.853 124.266 119.300 0.189 0.000 2.303 104 C HA 0.802 5.262 4.460 -0.000 0.000 0.326 104 C C 0.223 175.318 174.990 0.175 0.000 1.285 104 C CA -0.620 58.487 59.018 0.148 0.000 1.675 104 C CB 0.423 28.223 27.740 0.100 0.000 2.289 104 C HN 0.736 nan 8.230 nan 0.000 0.512 105 L N 1.850 123.161 121.223 0.146 0.000 2.669 105 L HA 0.746 5.086 4.340 -0.000 0.000 0.255 105 L C -1.364 175.560 176.870 0.091 0.000 1.123 105 L CA -0.780 54.144 54.840 0.141 0.000 0.941 105 L CB 1.388 43.555 42.059 0.179 0.000 1.552 105 L HN 0.504 nan 8.230 nan 0.000 0.394 106 Q N 0.314 120.138 119.800 0.040 0.000 2.423 106 Q HA 0.362 4.702 4.340 -0.000 0.000 0.278 106 Q C -1.649 174.235 176.000 -0.194 0.000 1.097 106 Q CA -0.944 54.841 55.803 -0.031 0.000 0.809 106 Q CB 2.522 31.229 28.738 -0.052 0.000 1.391 106 Q HN 0.769 nan 8.270 nan 0.000 0.428 107 D N 0.519 120.747 120.400 -0.287 0.000 2.398 107 D HA 0.079 4.719 4.640 -0.000 0.000 0.247 107 D C -1.904 173.966 176.300 -0.716 0.000 1.227 107 D CA -1.672 51.844 54.000 -0.806 0.000 0.980 107 D CB 0.264 40.780 40.800 -0.474 0.000 1.106 107 D HN 0.138 nan 8.370 nan 0.000 0.493 108 P HA 0.000 nan 4.420 nan 0.000 0.223 108 P C 0.063 176.771 177.300 -0.986 0.000 1.144 108 P CA 1.031 63.566 63.100 -0.942 0.000 0.783 108 P CB -0.100 30.924 31.700 -1.126 0.000 0.771 109 F N -2.453 117.399 119.950 -0.164 0.000 2.735 109 F HA 0.456 4.983 4.527 -0.000 0.000 0.304 109 F C 1.502 177.267 175.800 -0.058 0.000 1.119 109 F CA -0.036 57.914 58.000 -0.083 0.000 1.280 109 F CB 0.228 39.197 39.000 -0.052 0.000 0.994 109 F HN -0.075 nan 8.300 nan 0.000 0.520 110 G N 0.945 109.742 108.800 -0.005 0.000 2.175 110 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 110 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 110 G C -0.169 174.746 174.900 0.024 0.000 0.982 110 G CA -0.276 44.829 45.100 0.008 0.000 0.641 110 G HN 0.246 nan 8.290 nan 0.000 0.527 111 L N 2.512 123.759 121.223 0.039 0.000 2.369 111 L HA 0.636 4.976 4.340 -0.000 0.000 0.279 111 L C -2.008 174.896 176.870 0.057 0.000 1.108 111 L CA -2.252 52.620 54.840 0.054 0.000 0.852 111 L CB 0.407 42.524 42.059 0.098 0.000 1.169 111 L HN -0.091 nan 8.230 nan 0.000 0.452 112 P HA 0.188 nan 4.420 nan 0.000 0.267 112 P C -1.106 176.280 177.300 0.143 0.000 1.209 112 P CA 0.263 63.422 63.100 0.099 0.000 0.763 112 P CB 0.533 32.303 31.700 0.117 0.000 0.816 113 L N 3.329 124.640 121.223 0.147 0.000 2.346 113 L HA 0.487 4.827 4.340 -0.000 0.000 0.274 113 L C 0.428 177.396 176.870 0.163 0.000 1.007 113 L CA -0.562 54.384 54.840 0.178 0.000 0.818 113 L CB 2.047 44.230 42.059 0.206 0.000 1.284 113 L HN 0.250 nan 8.230 nan 0.000 0.424 114 E N 3.553 123.855 120.200 0.170 0.000 2.220 114 E HA 0.457 4.807 4.350 -0.000 0.000 0.256 114 E C -1.119 175.601 176.600 0.199 0.000 0.881 114 E CA -0.371 56.139 56.400 0.182 0.000 0.766 114 E CB 2.400 32.236 29.700 0.227 0.000 1.187 114 E HN 0.414 nan 8.360 nan 0.000 0.419 115 I N 4.505 125.169 120.570 0.158 0.000 2.325 115 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 115 I C -0.504 175.721 176.117 0.179 0.000 1.019 115 I CA -0.641 60.717 61.300 0.097 0.000 1.302 115 I CB 0.054 38.054 38.000 0.001 0.000 1.401 115 I HN 0.499 nan 8.210 nan 0.000 0.485 116 Y N 6.375 126.714 120.300 0.064 0.000 2.638 116 Y HA 0.749 5.299 4.550 -0.000 0.000 0.339 116 Y C -1.270 174.734 175.900 0.173 0.000 1.084 116 Y CA -1.536 56.636 58.100 0.121 0.000 1.068 116 Y CB 1.177 39.717 38.460 0.133 0.000 1.294 116 Y HN 0.509 nan 8.280 nan 0.000 0.480 117 Y N -0.903 119.486 120.300 0.148 0.000 2.609 117 Y HA 0.733 5.282 4.550 -0.000 0.000 0.342 117 Y C 0.249 176.282 175.900 0.222 0.000 1.058 117 Y CA -1.578 56.560 58.100 0.063 0.000 1.055 117 Y CB 1.812 40.269 38.460 -0.004 0.000 1.292 117 Y HN 1.410 nan 8.280 nan 0.000 0.476 118 G N 2.274 111.083 108.800 0.015 0.000 2.326 118 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.286 118 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.286 118 G C -2.704 172.200 174.900 0.007 0.000 1.096 118 G CA -0.369 44.675 45.100 -0.094 0.000 1.003 118 G HN 0.671 nan 8.290 nan 0.000 0.503 119 P HA 0.517 nan 4.420 nan 0.000 0.274 119 P C 0.230 177.567 177.300 0.062 0.000 1.237 119 P CA 0.275 63.441 63.100 0.111 0.000 0.793 119 P CB 1.055 32.863 31.700 0.180 0.000 0.977 120 A N 1.932 124.778 122.820 0.044 0.000 2.328 120 A HA 0.337 4.657 4.320 -0.000 0.000 0.284 120 A C 0.142 177.747 177.584 0.035 0.000 1.160 120 A CA -0.345 51.725 52.037 0.055 0.000 0.818 120 A CB -0.035 19.009 19.000 0.072 0.000 1.087 120 A HN 0.532 nan 8.150 nan 0.000 0.504 121 E N 1.084 121.314 120.200 0.050 0.000 2.227 121 E HA 0.549 4.898 4.350 -0.000 0.000 0.268 121 E C -0.797 175.827 176.600 0.040 0.000 0.907 121 E CA -0.571 55.820 56.400 -0.015 0.000 0.786 121 E CB 2.119 31.823 29.700 0.007 0.000 1.191 121 E HN 0.653 nan 8.360 nan 0.000 0.411 122 I N -0.595 119.933 120.570 -0.070 0.000 2.926 122 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 122 I C -0.242 175.841 176.117 -0.057 0.000 1.463 122 I CA -0.500 60.810 61.300 0.018 0.000 0.892 122 I CB -0.038 37.922 38.000 -0.067 0.000 1.874 122 I HN 0.443 nan 8.210 nan 0.000 0.620 123 F N 2.191 122.212 119.950 0.118 0.000 2.408 123 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 123 F C 2.682 178.537 175.800 0.093 0.000 1.090 123 F CA 1.297 59.354 58.000 0.094 0.000 1.427 123 F CB -0.177 38.886 39.000 0.104 0.000 1.070 123 F HN 0.619 nan 8.300 nan 0.000 0.549 124 H N -0.454 118.740 119.070 0.206 0.000 2.555 124 H HA 0.102 4.657 4.556 -0.000 0.000 0.269 124 H C -0.167 175.220 175.328 0.098 0.000 0.988 124 H CA 0.721 56.848 56.048 0.133 0.000 1.178 124 H CB -0.512 29.309 29.762 0.099 0.000 1.373 124 H HN 0.322 nan 8.280 nan 0.000 0.588 125 E N 3.159 123.138 120.200 -0.368 0.000 3.167 125 E HA 0.239 4.589 4.350 -0.000 0.000 0.212 125 E C -2.514 174.042 176.600 -0.073 0.000 1.143 125 E CA -2.133 54.127 56.400 -0.233 0.000 1.002 125 E CB 1.359 30.860 29.700 -0.332 0.000 1.315 125 E HN 0.391 nan 8.360 nan 0.000 0.422 126 P HA -0.105 nan 4.420 nan 0.000 0.267 126 P C -0.101 177.260 177.300 0.101 0.000 1.200 126 P CA -0.165 62.988 63.100 0.089 0.000 0.772 126 P CB 0.476 32.244 31.700 0.112 0.000 0.855 127 F N 3.821 123.777 119.950 0.010 0.000 2.623 127 F HA 0.146 4.673 4.527 -0.000 0.000 0.383 127 F C -0.238 175.590 175.800 0.047 0.000 1.077 127 F CA 0.092 58.109 58.000 0.030 0.000 1.268 127 F CB 0.051 39.082 39.000 0.053 0.000 1.053 127 F HN 0.145 nan 8.300 nan 0.000 0.571 128 L N 9.706 130.486 121.223 -0.737 0.000 2.457 128 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 128 L C -2.523 173.860 176.870 -0.812 0.000 0.979 128 L CA -2.200 52.275 54.840 -0.609 0.000 0.857 128 L CB 1.228 43.133 42.059 -0.256 0.000 1.213 128 L HN 0.406 nan 8.230 nan 0.000 0.418 129 P HA 0.186 nan 4.420 nan 0.000 0.272 129 P C -0.239 176.970 177.300 -0.152 0.000 1.223 129 P CA -0.110 62.758 63.100 -0.386 0.000 0.784 129 P CB 1.056 32.706 31.700 -0.083 0.000 0.923 130 S N -0.186 115.496 115.700 -0.031 0.000 2.548 130 S HA 0.330 4.800 4.470 -0.000 0.000 0.215 130 S C 0.781 175.366 174.600 -0.025 0.000 0.976 130 S CA 0.176 58.364 58.200 -0.020 0.000 0.908 130 S CB 0.006 63.216 63.200 0.017 0.000 0.781 130 S HN 0.771 nan 8.310 nan 0.000 0.519 131 A N 1.580 124.397 122.820 -0.005 0.000 2.566 131 A HA 0.696 5.016 4.320 -0.000 0.000 0.292 131 A C -3.185 174.389 177.584 -0.017 0.000 1.112 131 A CA -1.917 50.106 52.037 -0.024 0.000 0.707 131 A CB 0.493 19.479 19.000 -0.024 0.000 1.302 131 A HN -0.063 nan 8.150 nan 0.000 0.409 132 P HA 0.289 nan 4.420 nan 0.000 0.267 132 P C -0.912 176.382 177.300 -0.011 0.000 1.328 132 P CA 0.445 63.490 63.100 -0.090 0.000 0.990 132 P CB 0.401 31.954 31.700 -0.245 0.000 1.168 133 V N 2.991 122.931 119.914 0.043 0.000 2.668 133 V HA 0.231 4.351 4.120 -0.000 0.000 0.304 133 V C 1.254 177.369 176.094 0.035 0.000 1.071 133 V CA -0.133 62.206 62.300 0.065 0.000 0.894 133 V CB 2.087 33.969 31.823 0.099 0.000 1.008 133 V HN 0.422 nan 8.190 nan 0.000 0.425 134 S N 4.560 120.271 115.700 0.018 0.000 2.474 134 S HA 0.436 4.906 4.470 -0.000 0.000 0.235 134 S C 0.835 175.462 174.600 0.045 0.000 0.997 134 S CA 0.783 59.007 58.200 0.039 0.000 0.949 134 S CB -0.199 63.028 63.200 0.046 0.000 0.766 134 S HN 2.390 nan 8.310 nan 0.000 0.517 135 G N -0.575 108.172 108.800 -0.089 0.000 2.353 135 G HA2 0.365 4.325 3.960 -0.000 0.000 0.308 135 G HA3 0.365 4.325 3.960 -0.000 0.000 0.308 135 G C -1.410 173.210 174.900 -0.467 0.000 1.418 135 G CA -1.115 43.916 45.100 -0.115 0.000 0.966 135 G HN 0.190 nan 8.290 nan 0.000 0.638 136 F N -0.665 119.249 119.950 -0.059 0.000 2.538 136 F HA 0.638 5.165 4.527 -0.000 0.000 0.325 136 F C 0.615 176.366 175.800 -0.082 0.000 1.066 136 F CA -0.984 56.959 58.000 -0.095 0.000 0.946 136 F CB 2.520 41.425 39.000 -0.159 0.000 1.199 136 F HN 0.281 nan 8.300 nan 0.000 0.473 137 V N 2.105 122.081 119.914 0.103 0.000 2.353 137 V HA 0.311 4.430 4.120 -0.000 0.000 0.264 137 V C 0.259 176.369 176.094 0.028 0.000 1.049 137 V CA 0.170 62.493 62.300 0.039 0.000 0.896 137 V CB 0.204 32.028 31.823 0.001 0.000 1.025 137 V HN 1.068 nan 8.190 nan 0.000 0.475 138 T N 1.782 116.345 114.554 0.014 0.000 2.639 138 T HA 0.661 5.010 4.350 -0.000 0.000 0.156 138 T C 1.163 175.860 174.700 -0.005 0.000 0.817 138 T CA 0.731 62.828 62.100 -0.005 0.000 0.914 138 T CB 0.031 68.883 68.868 -0.026 0.000 2.461 138 T HN 1.345 nan 8.240 nan 0.000 0.367 139 G N 1.835 110.635 108.800 -0.000 0.000 2.596 139 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.295 139 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.295 139 G C 0.343 175.244 174.900 0.001 0.000 1.240 139 G CA 0.837 45.943 45.100 0.010 0.000 0.985 139 G HN 0.670 nan 8.290 nan 0.000 0.555 140 D N 0.954 121.353 120.400 -0.002 0.000 2.310 140 D HA 0.006 4.645 4.640 -0.000 0.000 0.212 140 D C 2.472 178.758 176.300 -0.024 0.000 0.965 140 D CA 1.249 55.241 54.000 -0.014 0.000 0.879 140 D CB -0.061 40.730 40.800 -0.016 0.000 0.921 140 D HN 0.601 nan 8.370 nan 0.000 0.510 141 Q N -0.050 119.737 119.800 -0.021 0.000 2.403 141 Q HA 0.267 4.607 4.340 -0.000 0.000 0.203 141 Q C 1.069 177.062 176.000 -0.013 0.000 0.932 141 Q CA 0.237 56.026 55.803 -0.024 0.000 0.945 141 Q CB 0.589 29.310 28.738 -0.029 0.000 1.045 141 Q HN 0.186 nan 8.270 nan 0.000 0.511 142 G N 1.585 110.379 108.800 -0.010 0.000 2.697 142 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.240 142 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.240 142 G C 0.282 175.180 174.900 -0.002 0.000 1.346 142 G CA -0.105 44.995 45.100 -0.001 0.000 0.887 142 G HN 0.281 nan 8.290 nan 0.000 0.569 143 I N 1.307 121.881 120.570 0.007 0.000 2.546 143 I HA 0.436 4.606 4.170 -0.000 0.000 0.255 143 I C 1.722 177.840 176.117 0.001 0.000 1.163 143 I CA 2.934 64.230 61.300 -0.008 0.000 1.457 143 I CB -0.511 37.489 38.000 0.001 0.000 1.092 143 I HN 2.005 nan 8.210 nan 0.000 0.434 144 G N -0.934 107.883 108.800 0.028 0.000 2.491 144 G HA2 0.153 4.113 3.960 -0.000 0.000 0.183 144 G HA3 0.153 4.113 3.960 -0.000 0.000 0.183 144 G C -1.026 173.915 174.900 0.068 0.000 1.221 144 G CA -0.153 44.944 45.100 -0.006 0.000 0.996 144 G HN 0.587 nan 8.290 nan 0.000 0.474 145 H N -1.136 117.986 119.070 0.086 0.000 2.977 145 H HA 0.806 5.362 4.556 -0.000 0.000 0.350 145 H C -1.368 174.091 175.328 0.218 0.000 1.238 145 H CA -0.794 55.278 56.048 0.041 0.000 1.124 145 H CB 2.239 31.915 29.762 -0.144 0.000 1.866 145 H HN 1.188 nan 8.280 nan 0.000 0.550 146 F N -0.832 119.304 119.950 0.309 0.000 2.626 146 F HA 0.596 5.123 4.527 -0.000 0.000 0.311 146 F C -1.921 173.903 175.800 0.039 0.000 1.088 146 F CA -1.251 56.863 58.000 0.191 0.000 0.949 146 F CB 1.333 40.434 39.000 0.168 0.000 1.322 146 F HN 0.276 nan 8.300 nan 0.000 0.461 147 V N 2.766 122.755 119.914 0.124 0.000 2.350 147 V HA 0.487 4.607 4.120 -0.000 0.000 0.276 147 V C -0.211 175.983 176.094 0.167 0.000 1.028 147 V CA -0.496 61.798 62.300 -0.009 0.000 0.860 147 V CB 0.936 32.748 31.823 -0.019 0.000 0.990 147 V HN 0.758 nan 8.190 nan 0.000 0.453 148 R N 4.422 124.945 120.500 0.039 0.000 2.221 148 R HA 0.417 4.757 4.340 -0.000 0.000 0.327 148 R C -0.683 175.593 176.300 -0.040 0.000 1.033 148 R CA -0.067 56.095 56.100 0.103 0.000 0.887 148 R CB 0.275 30.596 30.300 0.034 0.000 1.057 148 R HN 0.715 nan 8.270 nan 0.000 0.455 149 C N 5.510 124.827 119.300 0.028 0.000 2.527 149 C HA 0.621 5.081 4.460 -0.000 0.000 0.396 149 C C -0.027 174.907 174.990 -0.093 0.000 1.289 149 C CA -0.625 58.368 59.018 -0.041 0.000 2.047 149 C CB -0.145 27.643 27.740 0.080 0.000 2.568 149 C HN 0.662 nan 8.230 nan 0.000 0.573 150 V N 1.629 121.419 119.914 -0.208 0.000 3.049 150 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 150 V C -2.630 173.185 176.094 -0.464 0.000 1.148 150 V CA -1.668 60.407 62.300 -0.374 0.000 0.990 150 V CB 1.741 33.381 31.823 -0.305 0.000 1.039 150 V HN 0.523 nan 8.190 nan 0.000 0.430 151 P HA 0.188 nan 4.420 nan 0.000 0.231 151 P C -0.243 176.832 177.300 -0.374 0.000 1.168 151 P CA 1.061 63.868 63.100 -0.488 0.000 0.779 151 P CB 0.230 31.628 31.700 -0.503 0.000 0.844 152 D N -1.594 118.542 120.400 -0.440 0.000 2.323 152 D HA 0.098 4.738 4.640 -0.000 0.000 0.242 152 D C 0.550 176.803 176.300 -0.080 0.000 1.347 152 D CA -0.097 53.816 54.000 -0.146 0.000 0.988 152 D CB 0.594 41.425 40.800 0.051 0.000 1.314 152 D HN -0.308 nan 8.370 nan 0.000 0.564 153 T N 1.186 115.658 114.554 -0.136 0.000 2.788 153 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 153 T C 1.873 176.480 174.700 -0.154 0.000 1.044 153 T CA 1.512 63.498 62.100 -0.190 0.000 1.139 153 T CB 0.144 68.828 68.868 -0.308 0.000 0.867 153 T HN 0.508 nan 8.240 nan 0.000 0.454 154 A N 1.657 124.417 122.820 -0.100 0.000 1.902 154 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 154 A C 2.225 179.822 177.584 0.021 0.000 1.181 154 A CA 1.951 53.957 52.037 -0.052 0.000 0.623 154 A CB -0.521 18.468 19.000 -0.019 0.000 0.818 154 A HN 0.476 nan 8.150 nan 0.000 0.443 155 K N -0.422 120.026 120.400 0.081 0.000 2.057 155 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 155 K C 2.149 178.844 176.600 0.159 0.000 1.050 155 K CA 1.168 57.528 56.287 0.122 0.000 0.935 155 K CB -0.319 32.295 32.500 0.191 0.000 0.715 155 K HN 0.361 nan 8.250 nan 0.000 0.439 156 A N 1.161 124.129 122.820 0.246 0.000 1.902 156 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 156 A C 2.132 179.885 177.584 0.282 0.000 1.181 156 A CA 1.398 53.618 52.037 0.305 0.000 0.623 156 A CB -0.412 18.762 19.000 0.290 0.000 0.818 156 A HN 0.280 nan 8.150 nan 0.000 0.443 157 M N -0.345 119.321 119.600 0.109 0.000 2.108 157 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 157 M C 2.532 178.896 176.300 0.107 0.000 1.066 157 M CA 1.705 57.046 55.300 0.068 0.000 1.107 157 M CB -1.424 31.149 32.600 -0.046 0.000 1.356 157 M HN 0.504 nan 8.290 nan 0.000 0.406 158 A N -0.477 122.398 122.820 0.092 0.000 1.902 158 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 158 A C 2.111 179.743 177.584 0.079 0.000 1.181 158 A CA 1.534 53.613 52.037 0.070 0.000 0.623 158 A CB -1.053 17.980 19.000 0.056 0.000 0.818 158 A HN 0.471 nan 8.150 nan 0.000 0.443 159 F N -0.958 118.963 119.950 -0.047 0.000 2.084 159 F HA -0.149 4.378 4.527 -0.000 0.000 0.296 159 F C 2.147 177.854 175.800 -0.155 0.000 1.111 159 F CA 1.794 59.708 58.000 -0.143 0.000 1.224 159 F CB -0.377 38.470 39.000 -0.254 0.000 0.991 159 F HN 0.261 nan 8.300 nan 0.000 0.471 160 Y N 0.817 121.153 120.300 0.060 0.000 2.274 160 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 160 Y C 2.857 178.753 175.900 -0.007 0.000 1.145 160 Y CA 1.972 60.033 58.100 -0.065 0.000 1.203 160 Y CB -1.029 37.342 38.460 -0.149 0.000 0.984 160 Y HN 0.273 nan 8.280 nan 0.000 0.533 161 T N -2.971 111.649 114.554 0.111 0.000 2.866 161 T HA -0.061 4.289 4.350 -0.000 0.000 0.250 161 T C 1.602 176.290 174.700 -0.018 0.000 1.033 161 T CA 1.209 63.349 62.100 0.067 0.000 1.145 161 T CB -0.376 68.522 68.868 0.050 0.000 0.866 161 T HN 0.300 nan 8.240 nan 0.000 0.434 162 E N 0.784 120.955 120.200 -0.049 0.000 2.107 162 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 162 E C 2.339 178.858 176.600 -0.135 0.000 0.982 162 E CA 0.841 57.197 56.400 -0.073 0.000 0.809 162 E CB -0.066 29.605 29.700 -0.048 0.000 0.756 162 E HN 0.347 nan 8.360 nan 0.000 0.459 163 V N 0.797 120.564 119.914 -0.246 0.000 2.374 163 V HA -0.092 4.028 4.120 -0.000 0.000 0.241 163 V C 2.019 177.913 176.094 -0.333 0.000 1.034 163 V CA 1.044 63.139 62.300 -0.342 0.000 1.037 163 V CB -0.148 31.326 31.823 -0.581 0.000 0.682 163 V HN 0.210 nan 8.190 nan 0.000 0.463 164 L N 0.263 121.272 121.223 -0.357 0.000 2.529 164 L HA 0.347 4.687 4.340 -0.000 0.000 0.223 164 L C 1.729 178.547 176.870 -0.087 0.000 1.113 164 L CA 0.940 55.675 54.840 -0.175 0.000 0.861 164 L CB -0.172 41.868 42.059 -0.030 0.000 1.012 164 L HN 0.603 nan 8.230 nan 0.000 0.461 165 G N -0.068 108.694 108.800 -0.063 0.000 2.141 165 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 165 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 165 G C 0.180 175.000 174.900 -0.133 0.000 0.982 165 G CA -0.407 44.628 45.100 -0.108 0.000 0.662 165 G HN 0.150 nan 8.290 nan 0.000 0.527 166 F N -0.412 119.478 119.950 -0.100 0.000 2.485 166 F HA 0.498 5.025 4.527 -0.000 0.000 0.327 166 F C 1.031 176.717 175.800 -0.191 0.000 1.203 166 F CA 0.001 57.922 58.000 -0.131 0.000 1.295 166 F CB 1.061 40.020 39.000 -0.069 0.000 1.191 166 F HN 0.002 nan 8.300 nan 0.000 0.588 167 V N 2.992 122.799 119.914 -0.178 0.000 2.709 167 V HA 0.239 4.359 4.120 -0.000 0.000 0.308 167 V C -0.718 175.191 176.094 -0.309 0.000 1.062 167 V CA -1.039 61.071 62.300 -0.318 0.000 0.901 167 V CB 1.864 33.356 31.823 -0.551 0.000 1.003 167 V HN 0.498 nan 8.190 nan 0.000 0.425 168 L N 3.883 125.058 121.223 -0.080 0.000 2.462 168 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 168 L C 1.237 178.175 176.870 0.114 0.000 1.166 168 L CA 1.162 56.019 54.840 0.029 0.000 0.880 168 L CB 1.217 43.332 42.059 0.093 0.000 1.142 168 L HN 0.773 nan 8.230 nan 0.000 0.473 169 S N 2.388 118.170 115.700 0.137 0.000 2.355 169 S HA 0.127 4.597 4.470 -0.000 0.000 0.216 169 S C -0.339 174.494 174.600 0.388 0.000 1.037 169 S CA 0.836 59.145 58.200 0.181 0.000 0.955 169 S CB -0.163 62.816 63.200 -0.367 0.000 0.877 169 S HN 0.951 nan 8.310 nan 0.000 0.488 170 D N -1.474 119.105 120.400 0.299 0.000 2.738 170 D HA 0.455 5.095 4.640 -0.000 0.000 0.308 170 D C -1.383 175.073 176.300 0.259 0.000 1.311 170 D CA -0.643 53.545 54.000 0.313 0.000 0.799 170 D CB 0.356 41.441 40.800 0.475 0.000 1.332 170 D HN 0.119 nan 8.370 nan 0.000 0.441 171 I N -0.329 120.358 120.570 0.196 0.000 2.647 171 I HA 0.498 4.668 4.170 -0.000 0.000 0.295 171 I C -0.799 175.448 176.117 0.215 0.000 1.078 171 I CA -0.960 60.402 61.300 0.104 0.000 1.048 171 I CB 2.036 39.932 38.000 -0.174 0.000 1.239 171 I HN 0.292 nan 8.210 nan 0.000 0.421 172 I N 4.125 124.859 120.570 0.273 0.000 2.436 172 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 172 I C -0.933 175.286 176.117 0.169 0.000 1.010 172 I CA -0.737 60.702 61.300 0.231 0.000 1.098 172 I CB 1.775 39.916 38.000 0.235 0.000 1.266 172 I HN 0.408 nan 8.210 nan 0.000 0.434 173 D N 7.837 128.315 120.400 0.129 0.000 2.352 173 D HA 0.318 4.958 4.640 -0.000 0.000 0.245 173 D C -0.058 176.314 176.300 0.120 0.000 1.224 173 D CA 0.155 54.218 54.000 0.106 0.000 0.879 173 D CB 1.399 42.246 40.800 0.078 0.000 1.057 173 D HN 0.311 nan 8.370 nan 0.000 0.491 174 I N 2.541 123.195 120.570 0.141 0.000 2.297 174 I HA 0.017 4.187 4.170 -0.000 0.000 0.291 174 I C 0.606 176.788 176.117 0.108 0.000 1.033 174 I CA -0.639 60.747 61.300 0.144 0.000 1.253 174 I CB 0.934 39.067 38.000 0.221 0.000 1.396 174 I HN 0.051 nan 8.210 nan 0.000 0.476 175 Q N 6.092 125.937 119.800 0.075 0.000 2.297 175 Q HA 0.149 4.489 4.340 -0.000 0.000 0.267 175 Q C 0.358 176.381 176.000 0.037 0.000 1.006 175 Q CA 0.523 56.359 55.803 0.055 0.000 0.896 175 Q CB 0.980 29.745 28.738 0.045 0.000 1.186 175 Q HN 0.559 nan 8.270 nan 0.000 0.392 176 M N 1.746 121.368 119.600 0.037 0.000 2.738 176 M HA 0.332 4.812 4.480 -0.000 0.000 0.256 176 M C 0.892 177.199 176.300 0.011 0.000 1.253 176 M CA 1.106 56.415 55.300 0.016 0.000 1.223 176 M CB -0.595 32.024 32.600 0.032 0.000 1.263 176 M HN 0.631 nan 8.290 nan 0.000 0.521 177 G N -0.060 108.752 108.800 0.020 0.000 3.209 177 G HA2 0.476 4.436 3.960 -0.000 0.000 0.236 177 G HA3 0.476 4.436 3.960 -0.000 0.000 0.236 177 G C -2.286 172.626 174.900 0.020 0.000 1.329 177 G CA -0.547 44.563 45.100 0.017 0.000 1.015 177 G HN 0.020 nan 8.290 nan 0.000 0.571 178 P HA -0.014 nan 4.420 nan 0.000 0.216 178 P C 0.302 177.614 177.300 0.021 0.000 1.153 178 P CA 1.280 64.391 63.100 0.018 0.000 0.848 178 P CB 0.444 32.153 31.700 0.016 0.000 0.787 179 E N -0.733 119.480 120.200 0.021 0.000 3.858 179 E HA 0.260 4.610 4.350 -0.000 0.000 0.208 179 E C -0.807 175.809 176.600 0.026 0.000 1.041 179 E CA -0.094 56.320 56.400 0.023 0.000 1.368 179 E CB 0.775 30.487 29.700 0.020 0.000 1.176 179 E HN -0.004 nan 8.360 nan 0.000 0.448 180 T N 0.852 115.425 114.554 0.030 0.000 3.109 180 T HA 0.331 4.681 4.350 -0.000 0.000 0.311 180 T C -0.655 174.073 174.700 0.047 0.000 1.011 180 T CA -0.756 61.366 62.100 0.036 0.000 1.026 180 T CB 1.520 70.408 68.868 0.034 0.000 1.047 180 T HN 0.182 nan 8.240 nan 0.000 0.448 181 S N 1.485 117.218 115.700 0.055 0.000 2.599 181 S HA 0.875 5.345 4.470 -0.000 0.000 0.287 181 S C -0.934 173.718 174.600 0.086 0.000 1.105 181 S CA -0.819 57.425 58.200 0.073 0.000 0.899 181 S CB 1.714 64.955 63.200 0.069 0.000 1.100 181 S HN 0.436 nan 8.310 nan 0.000 0.482 182 V N 2.837 122.823 119.914 0.120 0.000 2.409 182 V HA 0.541 4.661 4.120 -0.000 0.000 0.291 182 V C -2.443 173.708 176.094 0.095 0.000 1.020 182 V CA -1.958 60.411 62.300 0.115 0.000 0.848 182 V CB 1.755 33.702 31.823 0.206 0.000 0.990 182 V HN 0.848 nan 8.190 nan 0.000 0.430 183 P HA 0.328 nan 4.420 nan 0.000 0.280 183 P C -0.451 176.906 177.300 0.095 0.000 1.386 183 P CA -0.044 63.108 63.100 0.086 0.000 0.899 183 P CB 1.022 32.802 31.700 0.133 0.000 1.098 184 A N 4.396 127.226 122.820 0.016 0.000 2.362 184 A HA 0.319 4.639 4.320 -0.000 0.000 0.276 184 A C -0.369 177.102 177.584 -0.188 0.000 1.153 184 A CA -0.174 51.762 52.037 -0.169 0.000 0.813 184 A CB -0.361 18.493 19.000 -0.243 0.000 1.081 184 A HN 0.526 nan 8.150 nan 0.000 0.507 185 H N 1.171 119.985 119.070 -0.427 0.000 2.488 185 H HA 0.509 5.065 4.556 -0.000 0.000 0.322 185 H C -1.251 173.775 175.328 -0.503 0.000 1.078 185 H CA -0.352 55.535 56.048 -0.270 0.000 1.260 185 H CB 0.730 30.385 29.762 -0.178 0.000 1.425 185 H HN 0.526 nan 8.280 nan 0.000 0.471 186 F N 3.636 123.512 119.950 -0.122 0.000 2.411 186 F HA 0.364 4.891 4.527 -0.000 0.000 0.352 186 F C -0.294 175.414 175.800 -0.154 0.000 1.123 186 F CA -0.622 57.231 58.000 -0.246 0.000 1.044 186 F CB 0.834 39.641 39.000 -0.322 0.000 1.135 186 F HN 0.221 nan 8.300 nan 0.000 0.461 187 L N 4.624 125.829 121.223 -0.031 0.000 2.346 187 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 187 L C -0.156 176.784 176.870 0.117 0.000 1.006 187 L CA -0.920 53.914 54.840 -0.008 0.000 0.817 187 L CB 1.661 43.666 42.059 -0.091 0.000 1.272 187 L HN 0.633 nan 8.230 nan 0.000 0.421 188 H N 1.075 120.178 119.070 0.054 0.000 2.651 188 H HA 0.477 5.033 4.556 -0.000 0.000 0.353 188 H C -0.141 175.188 175.328 0.002 0.000 1.178 188 H CA -0.920 55.134 56.048 0.010 0.000 1.224 188 H CB 2.236 31.899 29.762 -0.164 0.000 1.702 188 H HN 0.839 nan 8.280 nan 0.000 0.550 189 C N 0.903 120.215 119.300 0.020 0.000 3.722 189 C HA 0.395 4.855 4.460 -0.000 0.000 0.279 189 C C -0.433 174.496 174.990 -0.102 0.000 1.819 189 C CA -0.054 58.820 59.018 -0.241 0.000 1.744 189 C CB -1.752 25.529 27.740 -0.766 0.000 3.247 189 C HN 0.973 nan 8.230 nan 0.000 0.549 190 N N -0.788 117.919 118.700 0.012 0.000 3.465 190 N HA 0.387 5.127 4.740 -0.000 0.000 0.332 190 N C 0.816 176.284 175.510 -0.070 0.000 1.492 190 N CA 0.094 53.124 53.050 -0.033 0.000 0.867 190 N CB -0.168 38.284 38.487 -0.057 0.000 1.899 190 N HN -0.014 nan 8.380 nan 0.000 0.502 191 G N -1.078 107.668 108.800 -0.090 0.000 2.471 191 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 191 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 191 G C 0.368 175.176 174.900 -0.153 0.000 1.125 191 G CA 0.265 45.286 45.100 -0.132 0.000 0.775 191 G HN 0.615 nan 8.290 nan 0.000 0.548 192 R N 0.467 120.906 120.500 -0.102 0.000 2.484 192 R HA 0.008 4.348 4.340 -0.000 0.000 0.293 192 R C 1.591 177.821 176.300 -0.117 0.000 1.023 192 R CA -0.310 55.740 56.100 -0.083 0.000 1.037 192 R CB 0.088 30.366 30.300 -0.036 0.000 0.951 192 R HN 0.398 nan 8.270 nan 0.000 0.418 193 H N 4.409 123.342 119.070 -0.229 0.000 2.321 193 H HA -0.171 4.385 4.556 -0.000 0.000 0.295 193 H C -0.292 175.001 175.328 -0.058 0.000 1.102 193 H CA 2.127 57.990 56.048 -0.308 0.000 1.266 193 H CB 0.246 29.829 29.762 -0.297 0.000 1.363 193 H HN 0.731 nan 8.280 nan 0.000 0.492 194 H N -3.140 115.930 119.070 -0.001 0.000 2.930 194 H HA 0.294 4.850 4.556 -0.000 0.000 0.371 194 H C -0.220 175.135 175.328 0.045 0.000 1.169 194 H CA -0.234 55.806 56.048 -0.015 0.000 1.157 194 H CB 1.625 31.408 29.762 0.035 0.000 1.789 194 H HN -0.077 nan 8.280 nan 0.000 0.547 195 T N 1.978 116.596 114.554 0.107 0.000 3.018 195 T HA 0.317 4.667 4.350 -0.000 0.000 0.246 195 T C 0.823 175.436 174.700 -0.145 0.000 1.026 195 T CA 0.480 62.623 62.100 0.072 0.000 1.081 195 T CB 0.247 69.236 68.868 0.202 0.000 0.970 195 T HN 0.478 nan 8.240 nan 0.000 0.475 196 I N 1.081 121.486 120.570 -0.275 0.000 2.569 196 I HA 0.639 4.809 4.170 -0.000 0.000 0.290 196 I C -0.945 174.884 176.117 -0.480 0.000 1.088 196 I CA -1.215 59.685 61.300 -0.666 0.000 1.047 196 I CB 2.120 39.459 38.000 -1.102 0.000 1.237 196 I HN 0.034 nan 8.210 nan 0.000 0.421 197 A N 7.093 129.616 122.820 -0.495 0.000 2.340 197 A HA 0.914 5.234 4.320 -0.000 0.000 0.331 197 A C -1.036 176.206 177.584 -0.571 0.000 1.140 197 A CA -0.527 51.122 52.037 -0.646 0.000 0.801 197 A CB 1.239 19.643 19.000 -0.994 0.000 1.234 197 A HN 0.675 nan 8.150 nan 0.000 0.469 198 L N 1.305 122.203 121.223 -0.542 0.000 2.322 198 L HA 0.778 5.118 4.340 -0.000 0.000 0.281 198 L C 0.151 176.744 176.870 -0.462 0.000 1.014 198 L CA -0.367 54.217 54.840 -0.428 0.000 0.815 198 L CB 1.889 43.745 42.059 -0.338 0.000 1.247 198 L HN 0.856 nan 8.230 nan 0.000 0.421 199 A N 2.291 124.796 122.820 -0.525 0.000 2.547 199 A HA 0.775 5.095 4.320 -0.000 0.000 0.297 199 A C -0.527 176.691 177.584 -0.610 0.000 1.056 199 A CA -0.470 51.137 52.037 -0.717 0.000 0.688 199 A CB 1.727 19.881 19.000 -1.409 0.000 1.282 199 A HN 0.735 nan 8.150 nan 0.000 0.400 200 A N 2.155 124.727 122.820 -0.414 0.000 3.126 200 A HA 0.589 4.909 4.320 -0.000 0.000 0.268 200 A C -0.321 177.231 177.584 -0.053 0.000 1.605 200 A CA -0.175 51.731 52.037 -0.218 0.000 1.305 200 A CB -1.043 17.871 19.000 -0.143 0.000 1.160 200 A HN 0.598 nan 8.150 nan 0.000 0.609 201 F N 1.419 121.344 119.950 -0.041 0.000 2.389 201 F HA 0.309 4.835 4.527 -0.000 0.000 0.337 201 F C -1.066 174.731 175.800 -0.005 0.000 1.112 201 F CA -2.157 55.836 58.000 -0.011 0.000 1.192 201 F CB 1.313 40.324 39.000 0.019 0.000 1.185 201 F HN 0.340 nan 8.300 nan 0.000 0.552 202 P HA 0.130 nan 4.420 nan 0.000 0.220 202 P C -0.616 176.740 177.300 0.094 0.000 1.778 202 P CA 0.528 63.691 63.100 0.104 0.000 0.912 202 P CB 0.074 31.815 31.700 0.068 0.000 1.861 203 I N 1.245 121.894 120.570 0.132 0.000 2.493 203 I HA 0.405 4.575 4.170 -0.000 0.000 0.298 203 I C -1.616 174.557 176.117 0.094 0.000 0.998 203 I CA -3.352 58.018 61.300 0.117 0.000 1.137 203 I CB 3.234 41.341 38.000 0.179 0.000 1.310 203 I HN -0.233 nan 8.210 nan 0.000 0.445 204 P HA 0.039 nan 4.420 nan 0.000 0.245 204 P C -0.499 176.840 177.300 0.066 0.000 1.212 204 P CA 0.597 63.732 63.100 0.058 0.000 0.774 204 P CB 0.064 31.791 31.700 0.046 0.000 0.999 205 K N 0.176 120.630 120.400 0.090 0.000 2.106 205 K HA 0.285 4.605 4.320 -0.000 0.000 0.246 205 K C 1.432 178.094 176.600 0.103 0.000 0.987 205 K CA -0.683 55.663 56.287 0.099 0.000 0.904 205 K CB 1.073 33.646 32.500 0.122 0.000 1.071 205 K HN -0.104 nan 8.250 nan 0.000 0.453 206 R N 0.266 120.819 120.500 0.089 0.000 2.115 206 R HA 0.072 4.412 4.340 -0.000 0.000 0.226 206 R C 0.986 177.355 176.300 0.116 0.000 1.100 206 R CA 0.972 57.120 56.100 0.079 0.000 0.980 206 R CB -0.299 30.021 30.300 0.034 0.000 0.875 206 R HN 0.610 nan 8.270 nan 0.000 0.445 207 I N -4.368 116.294 120.570 0.153 0.000 2.934 207 I HA 0.240 4.410 4.170 -0.000 0.000 0.306 207 I C 0.905 177.207 176.117 0.309 0.000 1.110 207 I CA -0.916 60.527 61.300 0.238 0.000 1.019 207 I CB 1.981 40.114 38.000 0.222 0.000 1.227 207 I HN -0.141 nan 8.210 nan 0.000 0.434 208 H N 2.995 122.242 119.070 0.294 0.000 2.399 208 H HA 0.176 4.732 4.556 -0.000 0.000 0.300 208 H C -0.465 175.125 175.328 0.437 0.000 1.048 208 H CA 1.363 57.623 56.048 0.353 0.000 1.370 208 H CB 0.488 30.529 29.762 0.464 0.000 1.428 208 H HN 0.836 nan 8.280 nan 0.000 0.534 209 H N -2.012 117.342 119.070 0.473 0.000 3.014 209 H HA 0.246 4.802 4.556 -0.000 0.000 0.337 209 H C -1.554 174.116 175.328 0.569 0.000 1.320 209 H CA -0.865 55.439 56.048 0.428 0.000 1.128 209 H CB 0.636 30.671 29.762 0.455 0.000 1.862 209 H HN 0.101 nan 8.280 nan 0.000 0.536 210 F N 1.184 121.397 119.950 0.439 0.000 2.561 210 F HA 0.709 5.236 4.527 -0.000 0.000 0.321 210 F C -0.751 175.214 175.800 0.275 0.000 1.065 210 F CA -1.243 56.966 58.000 0.349 0.000 0.934 210 F CB 2.332 41.549 39.000 0.361 0.000 1.215 210 F HN 0.474 nan 8.300 nan 0.000 0.471 211 M N 4.818 124.431 119.600 0.022 0.000 2.395 211 M HA 0.563 5.043 4.480 -0.000 0.000 0.307 211 M C -2.285 173.877 176.300 -0.229 0.000 1.091 211 M CA -0.620 54.499 55.300 -0.301 0.000 0.919 211 M CB 2.123 34.277 32.600 -0.744 0.000 1.662 211 M HN 0.900 nan 8.290 nan 0.000 0.440 212 L N 3.282 124.346 121.223 -0.266 0.000 2.346 212 L HA 0.521 4.861 4.340 -0.000 0.000 0.274 212 L C -0.338 176.377 176.870 -0.258 0.000 1.007 212 L CA -0.574 54.136 54.840 -0.217 0.000 0.818 212 L CB 2.156 44.061 42.059 -0.257 0.000 1.284 212 L HN 0.684 nan 8.230 nan 0.000 0.424 213 Q N 2.231 121.969 119.800 -0.103 0.000 2.348 213 Q HA 0.644 4.984 4.340 -0.000 0.000 0.265 213 Q C -0.874 175.118 176.000 -0.013 0.000 0.998 213 Q CA -0.558 55.193 55.803 -0.087 0.000 0.831 213 Q CB 1.900 30.602 28.738 -0.060 0.000 1.251 213 Q HN 0.774 nan 8.270 nan 0.000 0.456 214 A N 3.671 126.409 122.820 -0.137 0.000 2.271 214 A HA 0.281 4.601 4.320 -0.000 0.000 0.288 214 A C 0.401 178.028 177.584 0.073 0.000 1.094 214 A CA -0.576 51.353 52.037 -0.180 0.000 0.828 214 A CB 0.554 19.457 19.000 -0.161 0.000 1.091 214 A HN 0.948 nan 8.150 nan 0.000 0.493 215 N N -0.286 118.436 118.700 0.036 0.000 2.216 215 N HA -0.037 4.703 4.740 -0.000 0.000 0.183 215 N C 0.774 176.500 175.510 0.359 0.000 1.017 215 N CA 1.739 54.883 53.050 0.158 0.000 0.861 215 N CB -0.221 38.310 38.487 0.074 0.000 0.986 215 N HN 0.880 nan 8.380 nan 0.000 0.428 216 T N -3.084 111.602 114.554 0.221 0.000 2.916 216 T HA 0.434 4.784 4.350 -0.000 0.000 0.292 216 T C 1.142 175.563 174.700 -0.465 0.000 1.064 216 T CA -0.832 61.238 62.100 -0.049 0.000 1.011 216 T CB 1.653 70.494 68.868 -0.046 0.000 1.152 216 T HN -0.064 nan 8.240 nan 0.000 0.510 217 I N 0.385 120.338 120.570 -1.029 0.000 2.315 217 I HA -0.066 4.104 4.170 -0.000 0.000 0.248 217 I C 1.545 177.450 176.117 -0.354 0.000 1.117 217 I CA 1.617 62.384 61.300 -0.889 0.000 1.404 217 I CB -0.104 37.261 38.000 -1.058 0.000 1.071 217 I HN 0.655 nan 8.210 nan 0.000 0.419 218 D N 0.934 121.163 120.400 -0.285 0.000 2.144 218 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 218 D C 1.724 177.999 176.300 -0.041 0.000 0.984 218 D CA 1.139 54.995 54.000 -0.240 0.000 0.834 218 D CB -0.361 40.321 40.800 -0.197 0.000 0.955 218 D HN 0.411 nan 8.370 nan 0.000 0.465 219 D N 0.277 120.730 120.400 0.089 0.000 2.116 219 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 219 D C 2.288 178.779 176.300 0.318 0.000 0.998 219 D CA 0.578 54.728 54.000 0.249 0.000 0.836 219 D CB -0.218 40.724 40.800 0.236 0.000 0.951 219 D HN 0.098 nan 8.370 nan 0.000 0.449 220 V N 0.866 120.975 119.914 0.324 0.000 2.307 220 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 220 V C 2.578 178.808 176.094 0.227 0.000 1.045 220 V CA 1.989 64.551 62.300 0.437 0.000 1.024 220 V CB -1.023 31.065 31.823 0.441 0.000 0.651 220 V HN 0.234 nan 8.190 nan 0.000 0.449 221 G N -1.540 107.276 108.800 0.028 0.000 2.440 221 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 221 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 221 G C 1.532 176.393 174.900 -0.065 0.000 1.154 221 G CA 0.979 46.016 45.100 -0.105 0.000 0.767 221 G HN 0.541 nan 8.290 nan 0.000 0.552 222 Y N 0.972 121.253 120.300 -0.031 0.000 2.200 222 Y HA -0.018 4.532 4.550 -0.000 0.000 0.290 222 Y C 3.229 179.067 175.900 -0.104 0.000 1.137 222 Y CA 0.549 58.617 58.100 -0.053 0.000 1.163 222 Y CB -0.011 38.425 38.460 -0.041 0.000 0.988 222 Y HN 0.284 nan 8.280 nan 0.000 0.518 223 A N -0.052 122.759 122.820 -0.015 0.000 1.933 223 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 223 A C 1.996 179.430 177.584 -0.249 0.000 1.175 223 A CA 1.397 53.286 52.037 -0.246 0.000 0.628 223 A CB -1.245 17.213 19.000 -0.902 0.000 0.814 223 A HN 0.562 nan 8.150 nan 0.000 0.444 224 F N 1.295 120.899 119.950 -0.577 0.000 2.095 224 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 224 F C 1.747 177.246 175.800 -0.502 0.000 1.104 224 F CA 2.290 59.639 58.000 -1.085 0.000 1.232 224 F CB -0.192 38.264 39.000 -0.906 0.000 0.987 224 F HN 0.243 nan 8.300 nan 0.000 0.475 225 D N -0.148 120.239 120.400 -0.022 0.000 2.144 225 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 225 D C 2.411 178.654 176.300 -0.096 0.000 0.984 225 D CA 1.126 55.122 54.000 -0.006 0.000 0.834 225 D CB -0.284 40.560 40.800 0.072 0.000 0.955 225 D HN 0.332 nan 8.370 nan 0.000 0.465 226 R N -0.036 120.404 120.500 -0.100 0.000 2.081 226 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 226 R C 2.414 178.646 176.300 -0.114 0.000 1.131 226 R CA 0.611 56.658 56.100 -0.088 0.000 0.960 226 R CB -0.338 29.911 30.300 -0.085 0.000 0.856 226 R HN 0.226 nan 8.270 nan 0.000 0.436 227 L N 0.401 121.512 121.223 -0.187 0.000 2.217 227 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 227 L C 1.988 178.721 176.870 -0.228 0.000 1.107 227 L CA 0.847 55.595 54.840 -0.154 0.000 0.783 227 L CB -0.243 41.772 42.059 -0.074 0.000 0.919 227 L HN 0.127 nan 8.230 nan 0.000 0.442 228 D N 0.087 120.272 120.400 -0.358 0.000 2.123 228 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 228 D C 2.195 178.412 176.300 -0.138 0.000 0.976 228 D CA 1.223 55.041 54.000 -0.303 0.000 0.831 228 D CB 0.213 40.809 40.800 -0.341 0.000 0.974 228 D HN 0.206 nan 8.370 nan 0.000 0.469 229 A N 0.354 123.115 122.820 -0.098 0.000 1.972 229 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 229 A C 2.201 179.766 177.584 -0.033 0.000 1.169 229 A CA 1.891 53.900 52.037 -0.046 0.000 0.635 229 A CB -0.681 18.304 19.000 -0.026 0.000 0.810 229 A HN 0.281 nan 8.150 nan 0.000 0.446 230 A N -1.708 121.092 122.820 -0.033 0.000 2.238 230 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 230 A C 1.754 179.318 177.584 -0.032 0.000 1.177 230 A CA 1.135 53.168 52.037 -0.006 0.000 0.804 230 A CB -0.978 18.046 19.000 0.040 0.000 0.823 230 A HN 1.881 nan 8.150 nan 0.000 0.482 231 G N -0.465 108.301 108.800 -0.056 0.000 2.176 231 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 231 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 231 G C 0.753 175.615 174.900 -0.064 0.000 1.024 231 G CA 0.608 45.673 45.100 -0.059 0.000 0.755 231 G HN 0.583 nan 8.290 nan 0.000 0.507 232 R N -0.865 119.592 120.500 -0.072 0.000 2.397 232 R HA 0.261 4.601 4.340 -0.000 0.000 0.241 232 R C 1.045 177.316 176.300 -0.047 0.000 0.914 232 R CA -0.433 55.633 56.100 -0.055 0.000 1.071 232 R CB 0.516 30.805 30.300 -0.019 0.000 1.116 232 R HN 0.374 nan 8.270 nan 0.000 0.524 233 I N 2.314 122.818 120.570 -0.110 0.000 2.683 233 I HA -0.080 4.090 4.170 -0.000 0.000 0.286 233 I C 1.594 177.716 176.117 0.007 0.000 1.175 233 I CA 1.119 62.357 61.300 -0.102 0.000 1.429 233 I CB 1.011 38.820 38.000 -0.319 0.000 1.371 233 I HN 0.205 nan 8.210 nan 0.000 0.569 234 T N 0.546 115.156 114.554 0.094 0.000 2.959 234 T HA 0.208 4.558 4.350 -0.000 0.000 0.254 234 T C 0.671 175.446 174.700 0.126 0.000 1.003 234 T CA -0.143 62.009 62.100 0.088 0.000 0.950 234 T CB 0.414 69.323 68.868 0.068 0.000 1.090 234 T HN 0.418 nan 8.240 nan 0.000 0.503 235 S N 0.648 116.490 115.700 0.237 0.000 2.549 235 S HA 0.677 5.147 4.470 -0.000 0.000 0.280 235 S C -0.522 174.335 174.600 0.429 0.000 1.109 235 S CA -0.895 57.470 58.200 0.276 0.000 0.905 235 S CB 1.720 65.082 63.200 0.270 0.000 1.081 235 S HN 0.320 nan 8.310 nan 0.000 0.477 236 L N 1.946 123.391 121.223 0.371 0.000 2.476 236 L HA 0.343 4.683 4.340 -0.000 0.000 0.255 236 L C 0.127 177.244 176.870 0.411 0.000 1.218 236 L CA -0.677 54.392 54.840 0.383 0.000 0.819 236 L CB 0.078 42.263 42.059 0.211 0.000 1.119 236 L HN 0.510 nan 8.230 nan 0.000 0.485 237 L N 0.725 122.085 121.223 0.227 0.000 2.543 237 L HA 0.180 4.520 4.340 -0.000 0.000 0.285 237 L C 0.668 177.608 176.870 0.117 0.000 1.236 237 L CA 0.467 55.439 54.840 0.219 0.000 0.871 237 L CB -0.012 42.086 42.059 0.064 0.000 1.121 237 L HN 0.788 nan 8.230 nan 0.000 0.501 238 G N 2.559 111.200 108.800 -0.266 0.000 2.548 238 G HA2 0.574 4.533 3.960 -0.000 0.000 0.301 238 G HA3 0.574 4.533 3.960 -0.000 0.000 0.301 238 G C -1.937 172.040 174.900 -1.539 0.000 1.349 238 G CA -0.751 43.696 45.100 -1.087 0.000 0.792 238 G HN 0.507 nan 8.290 nan 0.000 0.481 239 R N -0.191 119.259 120.500 -1.750 0.000 2.621 239 R HA 0.439 4.779 4.340 -0.000 0.000 0.284 239 R C -0.978 174.897 176.300 -0.707 0.000 0.998 239 R CA -0.755 54.658 56.100 -1.145 0.000 0.895 239 R CB 1.181 30.686 30.300 -1.325 0.000 1.195 239 R HN 0.639 nan 8.270 nan 0.000 0.450 240 H N 1.403 120.335 119.070 -0.230 0.000 2.615 240 H HA 0.045 4.600 4.556 -0.000 0.000 0.363 240 H C 0.953 176.159 175.328 -0.204 0.000 1.148 240 H CA 0.802 56.781 56.048 -0.115 0.000 1.401 240 H CB 1.943 31.683 29.762 -0.038 0.000 1.461 240 H HN 0.770 nan 8.280 nan 0.000 0.588 241 T N -0.170 114.346 114.554 -0.064 0.000 2.821 241 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 241 T C 1.473 175.968 174.700 -0.342 0.000 1.046 241 T CA 1.293 63.296 62.100 -0.161 0.000 1.139 241 T CB 0.112 68.892 68.868 -0.147 0.000 0.871 241 T HN 0.614 nan 8.240 nan 0.000 0.454 242 N N 2.681 121.039 118.700 -0.570 0.000 2.245 242 N HA -0.075 4.665 4.740 -0.000 0.000 0.185 242 N C 1.435 176.621 175.510 -0.541 0.000 1.036 242 N CA 1.614 54.281 53.050 -0.638 0.000 0.857 242 N CB -0.780 37.220 38.487 -0.812 0.000 1.015 242 N HN 0.581 nan 8.380 nan 0.000 0.436 243 D N -0.488 119.458 120.400 -0.758 0.000 2.354 243 D HA -0.055 4.585 4.640 -0.000 0.000 0.209 243 D C -0.041 176.112 176.300 -0.244 0.000 1.015 243 D CA 0.203 53.788 54.000 -0.693 0.000 0.867 243 D CB -0.306 40.102 40.800 -0.652 0.000 0.933 243 D HN 0.342 nan 8.370 nan 0.000 0.520 244 Q N -0.444 119.265 119.800 -0.152 0.000 2.481 244 Q HA -0.147 4.193 4.340 -0.000 0.000 0.258 244 Q C -0.511 175.446 176.000 -0.071 0.000 0.961 244 Q CA 1.035 56.786 55.803 -0.087 0.000 1.121 244 Q CB -3.084 25.621 28.738 -0.055 0.000 1.503 244 Q HN 0.296 nan 8.270 nan 0.000 0.544 245 T N 1.476 116.027 114.554 -0.006 0.000 2.867 245 T HA 0.292 4.642 4.350 -0.000 0.000 0.297 245 T C 0.449 175.174 174.700 0.042 0.000 0.989 245 T CA -0.037 62.093 62.100 0.050 0.000 1.159 245 T CB 0.435 69.411 68.868 0.179 0.000 0.928 245 T HN 0.231 nan 8.240 nan 0.000 0.538 246 L N 4.862 126.127 121.223 0.069 0.000 2.255 246 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 246 L C 0.116 177.088 176.870 0.171 0.000 1.046 246 L CA -0.062 54.813 54.840 0.060 0.000 0.816 246 L CB 0.228 42.462 42.059 0.291 0.000 1.197 246 L HN 0.847 nan 8.230 nan 0.000 0.427 247 S N 3.399 119.190 115.700 0.151 0.000 2.656 247 S HA 0.702 5.172 4.470 -0.000 0.000 0.273 247 S C -0.821 174.000 174.600 0.368 0.000 1.168 247 S CA -0.832 57.490 58.200 0.203 0.000 0.817 247 S CB 1.820 65.037 63.200 0.029 0.000 1.146 247 S HN 0.488 nan 8.310 nan 0.000 0.475 248 F N -1.326 118.758 119.950 0.223 0.000 2.631 248 F HA 0.892 5.419 4.527 -0.000 0.000 0.328 248 F C -1.548 174.279 175.800 0.046 0.000 1.067 248 F CA -1.514 56.663 58.000 0.295 0.000 0.969 248 F CB 0.688 39.967 39.000 0.466 0.000 1.332 248 F HN 0.631 nan 8.300 nan 0.000 0.490 249 Y N 0.697 121.106 120.300 0.182 0.000 2.509 249 Y HA 0.803 5.353 4.550 -0.000 0.000 0.341 249 Y C -0.028 175.974 175.900 0.170 0.000 1.038 249 Y CA -0.948 57.157 58.100 0.008 0.000 1.089 249 Y CB 2.219 40.648 38.460 -0.050 0.000 1.241 249 Y HN 1.012 nan 8.280 nan 0.000 0.468 250 A N 1.248 124.190 122.820 0.204 0.000 2.587 250 A HA 0.497 4.817 4.320 -0.000 0.000 0.293 250 A C -1.757 175.861 177.584 0.057 0.000 1.087 250 A CA -0.957 51.175 52.037 0.159 0.000 0.692 250 A CB 1.189 20.325 19.000 0.226 0.000 1.291 250 A HN 0.638 nan 8.150 nan 0.000 0.407 251 D N 2.188 122.577 120.400 -0.018 0.000 2.390 251 D HA 0.395 5.035 4.640 -0.000 0.000 0.249 251 D C 0.971 177.070 176.300 -0.337 0.000 1.144 251 D CA 0.730 54.654 54.000 -0.128 0.000 0.880 251 D CB 1.374 42.096 40.800 -0.129 0.000 1.182 251 D HN 0.705 nan 8.370 nan 0.000 0.451 252 T N -0.303 113.949 114.554 -0.505 0.000 2.754 252 T HA 0.252 4.602 4.350 -0.000 0.000 0.286 252 T C -1.826 172.327 174.700 -0.911 0.000 0.997 252 T CA -1.312 60.053 62.100 -1.224 0.000 0.982 252 T CB 1.080 69.309 68.868 -1.064 0.000 1.027 252 T HN 0.008 nan 8.240 nan 0.000 0.529 253 P HA 0.118 nan 4.420 nan 0.000 0.230 253 P C -0.026 177.183 177.300 -0.152 0.000 1.158 253 P CA 0.387 63.160 63.100 -0.544 0.000 0.769 253 P CB 0.103 31.463 31.700 -0.566 0.000 0.807 254 S N 1.283 116.984 115.700 0.002 0.000 2.430 254 S HA 0.311 4.781 4.470 -0.000 0.000 0.289 254 S C -2.365 172.262 174.600 0.046 0.000 1.143 254 S CA -1.166 57.135 58.200 0.167 0.000 1.067 254 S CB 0.136 63.545 63.200 0.348 0.000 0.964 254 S HN -0.009 nan 8.310 nan 0.000 0.485 255 P HA 0.109 nan 4.420 nan 0.000 0.264 255 P C 0.454 177.767 177.300 0.021 0.000 1.183 255 P CA 0.428 63.530 63.100 0.003 0.000 0.763 255 P CB 0.147 31.852 31.700 0.008 0.000 0.807 256 M N -0.605 118.993 119.600 -0.002 0.000 2.961 256 M HA -0.211 4.269 4.480 -0.000 0.000 0.198 256 M C -0.379 175.923 176.300 0.003 0.000 0.610 256 M CA 1.111 56.411 55.300 0.000 0.000 0.755 256 M CB -1.776 30.841 32.600 0.028 0.000 2.707 256 M HN 0.306 nan 8.290 nan 0.000 0.299 257 I N 0.968 121.555 120.570 0.030 0.000 2.378 257 I HA 0.311 4.480 4.170 -0.000 0.000 0.291 257 I C 0.359 176.492 176.117 0.026 0.000 0.992 257 I CA -0.397 60.954 61.300 0.084 0.000 1.154 257 I CB 1.649 39.780 38.000 0.219 0.000 1.315 257 I HN 0.090 nan 8.210 nan 0.000 0.448 258 E N 4.335 124.554 120.200 0.033 0.000 2.249 258 E HA 0.565 4.915 4.350 -0.000 0.000 0.263 258 E C -1.258 175.383 176.600 0.070 0.000 0.950 258 E CA -0.826 55.593 56.400 0.031 0.000 0.827 258 E CB 3.311 33.027 29.700 0.026 0.000 1.220 258 E HN 0.260 nan 8.360 nan 0.000 0.411 259 V N 0.949 120.828 119.914 -0.058 0.000 2.581 259 V HA 0.288 4.408 4.120 -0.000 0.000 0.303 259 V C -0.979 174.903 176.094 -0.353 0.000 1.041 259 V CA -0.340 61.743 62.300 -0.361 0.000 0.907 259 V CB 1.744 33.364 31.823 -0.339 0.000 0.994 259 V HN 0.706 nan 8.190 nan 0.000 0.442 260 E N 4.860 124.750 120.200 -0.516 0.000 2.187 260 E HA 0.393 4.743 4.350 -0.000 0.000 0.268 260 E C -1.972 174.309 176.600 -0.531 0.000 0.896 260 E CA -0.657 55.280 56.400 -0.771 0.000 0.766 260 E CB 1.653 30.797 29.700 -0.926 0.000 1.142 260 E HN 0.635 nan 8.360 nan 0.000 0.408 261 F N 3.802 123.276 119.950 -0.794 0.000 2.445 261 F HA 0.639 5.166 4.527 -0.000 0.000 0.348 261 F C -0.187 175.415 175.800 -0.330 0.000 1.125 261 F CA -0.232 57.455 58.000 -0.522 0.000 0.983 261 F CB 1.364 39.987 39.000 -0.628 0.000 1.198 261 F HN 0.542 nan 8.300 nan 0.000 0.436 262 G N 3.571 112.299 108.800 -0.121 0.000 2.766 262 G HA2 0.518 4.477 3.960 -0.000 0.000 0.288 262 G HA3 0.518 4.477 3.960 -0.000 0.000 0.288 262 G C -2.666 172.332 174.900 0.163 0.000 1.408 262 G CA -0.784 44.359 45.100 0.072 0.000 0.852 262 G HN 0.721 nan 8.290 nan 0.000 0.487 263 W N -1.194 120.113 121.300 0.012 0.000 3.213 263 W HA 0.499 5.159 4.660 -0.000 0.000 0.318 263 W C 0.585 177.115 176.519 0.020 0.000 1.248 263 W CA 0.159 57.514 57.345 0.017 0.000 1.187 263 W CB 1.497 30.993 29.460 0.060 0.000 1.403 263 W HN 1.818 nan 8.180 nan 0.000 0.556 264 G N 3.397 111.489 108.800 -1.180 0.000 2.221 264 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.265 264 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.265 264 G C -1.979 172.562 174.900 -0.598 0.000 1.041 264 G CA -0.138 44.107 45.100 -1.424 0.000 0.807 264 G HN 0.442 nan 8.290 nan 0.000 0.502 265 P HA 0.303 nan 4.420 nan 0.000 0.274 265 P C 0.347 177.545 177.300 -0.170 0.000 1.256 265 P CA -0.392 62.587 63.100 -0.200 0.000 0.795 265 P CB 0.830 32.448 31.700 -0.137 0.000 1.038 266 R N -0.177 120.261 120.500 -0.104 0.000 2.641 266 R HA 0.378 4.718 4.340 -0.000 0.000 0.269 266 R C 0.686 176.939 176.300 -0.077 0.000 1.074 266 R CA 0.003 56.082 56.100 -0.036 0.000 1.133 266 R CB 0.112 30.470 30.300 0.097 0.000 1.029 266 R HN 0.564 nan 8.270 nan 0.000 0.488 267 T N -2.124 112.394 114.554 -0.059 0.000 2.950 267 T HA 0.599 4.949 4.350 -0.000 0.000 0.288 267 T C 0.203 174.817 174.700 -0.142 0.000 1.035 267 T CA -0.918 61.112 62.100 -0.117 0.000 1.028 267 T CB 1.586 70.402 68.868 -0.085 0.000 1.109 267 T HN 0.416 nan 8.240 nan 0.000 0.514 268 V N -1.105 118.649 119.914 -0.266 0.000 3.158 268 V HA 0.982 5.102 4.120 -0.000 0.000 0.315 268 V C -1.260 174.719 176.094 -0.192 0.000 1.148 268 V CA -0.917 61.196 62.300 -0.311 0.000 1.042 268 V CB 1.562 32.866 31.823 -0.865 0.000 1.101 268 V HN 1.295 nan 8.190 nan 0.000 0.448 269 D N -0.930 119.410 120.400 -0.099 0.000 2.838 269 D HA 0.272 4.912 4.640 -0.000 0.000 0.334 269 D C 0.721 177.041 176.300 0.034 0.000 1.315 269 D CA 0.223 54.196 54.000 -0.045 0.000 0.917 269 D CB 0.658 41.463 40.800 0.009 0.000 1.435 269 D HN 0.833 nan 8.370 nan 0.000 0.517 270 S N -1.125 114.611 115.700 0.059 0.000 2.537 270 S HA -0.112 4.358 4.470 -0.000 0.000 0.240 270 S C 1.296 175.957 174.600 0.103 0.000 0.981 270 S CA 1.176 59.430 58.200 0.090 0.000 0.948 270 S CB -0.897 62.337 63.200 0.057 0.000 0.759 270 S HN 0.691 nan 8.310 nan 0.000 0.531 271 S N -1.026 114.739 115.700 0.108 0.000 2.539 271 S HA 0.183 4.653 4.470 -0.000 0.000 0.221 271 S C 0.102 174.774 174.600 0.120 0.000 0.987 271 S CA -0.857 57.397 58.200 0.090 0.000 0.929 271 S CB -0.513 62.719 63.200 0.054 0.000 0.832 271 S HN 0.648 nan 8.310 nan 0.000 0.492 272 W N 3.966 125.264 121.300 -0.003 0.000 2.469 272 W HA 0.233 4.893 4.660 -0.000 0.000 0.321 272 W C -1.023 175.518 176.519 0.037 0.000 1.415 272 W CA 0.193 57.542 57.345 0.006 0.000 1.308 272 W CB 0.330 29.770 29.460 -0.033 0.000 1.368 272 W HN 0.069 nan 8.180 nan 0.000 0.546 273 T N 5.511 119.898 114.554 -0.279 0.000 2.794 273 T HA 0.089 4.439 4.350 -0.000 0.000 0.296 273 T C 0.253 174.875 174.700 -0.131 0.000 0.949 273 T CA -0.526 61.466 62.100 -0.179 0.000 1.101 273 T CB 1.218 69.941 68.868 -0.242 0.000 0.905 273 T HN 0.167 nan 8.240 nan 0.000 0.516 274 V N 3.345 123.288 119.914 0.049 0.000 2.599 274 V HA 0.443 4.563 4.120 -0.000 0.000 0.300 274 V C 0.605 176.706 176.094 0.012 0.000 1.034 274 V CA 0.146 62.508 62.300 0.104 0.000 1.115 274 V CB -0.036 31.848 31.823 0.101 0.000 0.934 274 V HN 1.110 nan 8.190 nan 0.000 0.485 275 A N 5.836 128.677 122.820 0.036 0.000 2.569 275 A HA 0.906 5.226 4.320 -0.000 0.000 0.290 275 A C -0.582 176.964 177.584 -0.064 0.000 1.136 275 A CA -0.954 51.041 52.037 -0.070 0.000 0.710 275 A CB 1.720 20.621 19.000 -0.166 0.000 1.303 275 A HN 0.721 nan 8.150 nan 0.000 0.413 276 R N 0.500 120.887 120.500 -0.188 0.000 2.599 276 R HA 0.584 4.924 4.340 -0.000 0.000 0.295 276 R C -1.323 174.797 176.300 -0.300 0.000 0.963 276 R CA -0.479 55.546 56.100 -0.125 0.000 0.883 276 R CB 1.061 31.324 30.300 -0.062 0.000 1.171 276 R HN 0.934 nan 8.270 nan 0.000 0.450 277 H N 0.987 120.067 119.070 0.016 0.000 2.622 277 H HA 0.174 4.730 4.556 -0.000 0.000 0.363 277 H C 0.220 175.566 175.328 0.031 0.000 1.151 277 H CA -0.476 55.583 56.048 0.018 0.000 1.184 277 H CB 2.410 32.177 29.762 0.008 0.000 1.643 277 H HN 0.748 nan 8.280 nan 0.000 0.531 278 S N 2.061 117.844 115.700 0.139 0.000 2.535 278 S HA 0.196 4.666 4.470 -0.000 0.000 0.214 278 S C 0.714 175.378 174.600 0.107 0.000 0.980 278 S CA -0.204 58.056 58.200 0.099 0.000 0.907 278 S CB 0.564 63.803 63.200 0.065 0.000 0.790 278 S HN 0.462 nan 8.310 nan 0.000 0.510 279 R N 0.345 120.921 120.500 0.127 0.000 2.740 279 R HA 0.366 4.706 4.340 -0.000 0.000 0.273 279 R C 0.554 176.921 176.300 0.112 0.000 0.998 279 R CA 0.203 56.368 56.100 0.109 0.000 0.900 279 R CB 1.289 31.646 30.300 0.094 0.000 1.223 279 R HN 0.321 nan 8.270 nan 0.000 0.466 280 T N -2.037 112.593 114.554 0.128 0.000 2.942 280 T HA 0.096 4.446 4.350 -0.000 0.000 0.265 280 T C 0.881 175.718 174.700 0.228 0.000 1.062 280 T CA 0.518 62.732 62.100 0.190 0.000 1.139 280 T CB 0.230 69.245 68.868 0.245 0.000 0.883 280 T HN 0.542 nan 8.240 nan 0.000 0.468 281 A N 2.425 125.323 122.820 0.131 0.000 2.258 281 A HA 0.695 5.015 4.320 -0.000 0.000 0.316 281 A C 1.316 178.895 177.584 -0.007 0.000 1.279 281 A CA -0.769 51.290 52.037 0.036 0.000 0.876 281 A CB 0.524 19.556 19.000 0.053 0.000 1.170 281 A HN 0.537 nan 8.150 nan 0.000 0.520 282 M N 3.192 122.741 119.600 -0.085 0.000 2.117 282 M HA 0.072 4.552 4.480 -0.000 0.000 0.262 282 M C 0.394 176.749 176.300 0.092 0.000 1.065 282 M CA 1.216 56.506 55.300 -0.018 0.000 1.114 282 M CB -0.084 32.486 32.600 -0.049 0.000 1.361 282 M HN 0.776 nan 8.290 nan 0.000 0.408 283 W N -1.244 120.018 121.300 -0.063 0.000 3.146 283 W HA 0.536 5.196 4.660 -0.000 0.000 0.319 283 W C -0.039 176.400 176.519 -0.134 0.000 1.258 283 W CA -0.821 56.483 57.345 -0.068 0.000 1.189 283 W CB -0.062 29.366 29.460 -0.054 0.000 1.412 283 W HN 0.567 nan 8.180 nan 0.000 0.567 284 G N 1.153 110.144 108.800 0.319 0.000 2.552 284 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.265 284 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.265 284 G C 0.067 175.021 174.900 0.089 0.000 1.234 284 G CA 1.185 46.408 45.100 0.204 0.000 0.944 284 G HN 1.596 nan 8.290 nan 0.000 0.568 285 H N -0.637 118.475 119.070 0.070 0.000 2.899 285 H HA -0.167 4.389 4.556 -0.000 0.000 0.282 285 H C 1.124 176.488 175.328 0.060 0.000 1.198 285 H CA 0.993 57.072 56.048 0.051 0.000 1.140 285 H CB -0.725 29.005 29.762 -0.053 0.000 1.317 285 H HN 0.719 nan 8.280 nan 0.000 0.375 286 K N 1.829 122.342 120.400 0.190 0.000 2.484 286 K HA 0.116 4.436 4.320 -0.000 0.000 0.280 286 K C 0.339 177.009 176.600 0.116 0.000 1.013 286 K CA 0.376 56.740 56.287 0.127 0.000 1.029 286 K CB 0.668 33.233 32.500 0.107 0.000 0.902 286 K HN 0.160 nan 8.250 nan 0.000 0.481 287 S N 3.194 118.936 115.700 0.070 0.000 2.549 287 S HA 0.266 4.736 4.470 -0.000 0.000 0.279 287 S C -0.189 174.445 174.600 0.057 0.000 1.321 287 S CA -0.641 57.588 58.200 0.049 0.000 1.054 287 S CB 0.269 63.476 63.200 0.012 0.000 0.899 287 S HN 0.436 nan 8.310 nan 0.000 0.497 288 V N 0.000 119.951 119.914 0.061 0.000 2.409 288 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 288 V CA 0.000 62.331 62.300 0.052 0.000 1.235 288 V CB 0.000 31.866 31.823 0.072 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556