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 3lk4_1_A DATA FIRST_RESID 8 DATA SEQUENCE VSDEEKVRIA AKFITHAPPG EFNEVFNDVR LLLNNDNLLR EGAAHAFAQY DATA SEQUENCE NMDQFTPVKI EGYDDQVLIT EHGDLGNGRF LDPRNKISFK FDHLRKEASD DATA SEQUENCE PQPEDTESAL KQWRDACDSA LRAYVKDHYP NGFCTVYGKS IDGQQTIIAC DATA SEQUENCE IESHQFQPKN FWNGRWRSEW KFTITPPTAQ VAAVLKIQVH YYEDGNVQLV DATA SEQUENCE SHKDIQDSVQ VSSDVQTAKE FIKIIENAEN EYQTAISENY QTMSDTTFKA DATA SEQUENCE LRRQLPVTRT KIDWNKILS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.082 176.094 -0.021 0.000 1.182 8 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 8 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 9 S N 1.314 117.000 115.700 -0.023 0.000 2.632 9 S HA 0.373 4.843 4.470 -0.000 0.000 0.267 9 S C 0.622 175.206 174.600 -0.026 0.000 1.276 9 S CA -0.152 58.035 58.200 -0.022 0.000 0.998 9 S CB 1.420 64.607 63.200 -0.022 0.000 0.953 9 S HN 0.701 nan 8.310 nan 0.000 0.547 10 D N 0.946 121.333 120.400 -0.022 0.000 2.149 10 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 10 D C 1.816 178.099 176.300 -0.028 0.000 0.990 10 D CA 1.543 55.529 54.000 -0.024 0.000 0.839 10 D CB -0.234 40.556 40.800 -0.017 0.000 0.948 10 D HN 0.786 nan 8.370 nan 0.000 0.460 11 E N 0.040 120.224 120.200 -0.026 0.000 2.077 11 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 11 E C 1.869 178.445 176.600 -0.040 0.000 0.989 11 E CA 0.928 57.311 56.400 -0.029 0.000 0.800 11 E CB 0.053 29.737 29.700 -0.025 0.000 0.746 11 E HN 0.163 nan 8.360 nan 0.000 0.452 12 E N 1.402 121.576 120.200 -0.043 0.000 2.107 12 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 12 E C 1.632 178.187 176.600 -0.075 0.000 0.982 12 E CA 1.235 57.602 56.400 -0.056 0.000 0.809 12 E CB 0.112 29.783 29.700 -0.049 0.000 0.756 12 E HN 0.061 nan 8.360 nan 0.000 0.459 13 K N -0.240 120.122 120.400 -0.064 0.000 2.026 13 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 13 K C 2.154 178.698 176.600 -0.093 0.000 1.048 13 K CA 1.377 57.619 56.287 -0.076 0.000 0.929 13 K CB -0.390 32.079 32.500 -0.051 0.000 0.713 13 K HN 0.084 nan 8.250 nan 0.000 0.439 14 V N 1.731 121.603 119.914 -0.070 0.000 2.548 14 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 14 V C 2.414 178.459 176.094 -0.082 0.000 1.055 14 V CA 1.360 63.618 62.300 -0.068 0.000 1.065 14 V CB -0.358 31.442 31.823 -0.039 0.000 0.681 14 V HN 0.275 nan 8.190 nan 0.000 0.462 15 R N -0.164 120.289 120.500 -0.079 0.000 2.073 15 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 15 R C 2.202 178.405 176.300 -0.162 0.000 1.134 15 R CA 2.281 58.330 56.100 -0.084 0.000 0.952 15 R CB -0.388 29.867 30.300 -0.075 0.000 0.850 15 R HN 0.538 nan 8.270 nan 0.000 0.433 16 I N 0.829 121.263 120.570 -0.228 0.000 2.226 16 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 16 I C 2.612 178.410 176.117 -0.531 0.000 1.100 16 I CA 1.285 62.323 61.300 -0.437 0.000 1.374 16 I CB -0.376 37.355 38.000 -0.447 0.000 1.057 16 I HN 0.304 nan 8.210 nan 0.000 0.413 17 A N 0.762 123.408 122.820 -0.290 0.000 1.877 17 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 17 A C 2.553 180.053 177.584 -0.139 0.000 1.186 17 A CA 1.966 53.905 52.037 -0.165 0.000 0.620 17 A CB -0.912 18.024 19.000 -0.106 0.000 0.822 17 A HN 0.432 nan 8.150 nan 0.000 0.443 18 A N -0.177 122.548 122.820 -0.158 0.000 1.902 18 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 18 A C 2.144 179.633 177.584 -0.158 0.000 1.181 18 A CA 2.097 54.028 52.037 -0.177 0.000 0.623 18 A CB -0.485 18.439 19.000 -0.128 0.000 0.818 18 A HN 0.600 nan 8.150 nan 0.000 0.443 19 K N -1.447 118.843 120.400 -0.183 0.000 2.026 19 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 19 K C 1.721 178.223 176.600 -0.164 0.000 1.048 19 K CA 1.702 57.846 56.287 -0.238 0.000 0.929 19 K CB -0.371 32.004 32.500 -0.209 0.000 0.713 19 K HN 0.286 nan 8.250 nan 0.000 0.439 20 F N 1.708 121.595 119.950 -0.105 0.000 2.091 20 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 20 F C 2.247 177.990 175.800 -0.095 0.000 1.103 20 F CA 0.928 58.895 58.000 -0.055 0.000 1.228 20 F CB -0.831 38.130 39.000 -0.066 0.000 0.984 20 F HN 0.029 nan 8.300 nan 0.000 0.477 21 I N -0.114 120.495 120.570 0.065 0.000 2.208 21 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 21 I C 2.366 178.492 176.117 0.016 0.000 1.097 21 I CA 2.011 63.282 61.300 -0.048 0.000 1.363 21 I CB -0.778 37.191 38.000 -0.052 0.000 1.051 21 I HN 0.230 nan 8.210 nan 0.000 0.413 22 T N -3.349 111.207 114.554 0.002 0.000 3.085 22 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 22 T C 1.194 176.006 174.700 0.186 0.000 1.127 22 T CA 0.935 63.103 62.100 0.114 0.000 1.103 22 T CB -0.606 68.228 68.868 -0.057 0.000 0.921 22 T HN 0.494 nan 8.240 nan 0.000 0.510 23 H N 0.682 119.877 119.070 0.208 0.000 2.520 23 H HA 0.646 5.202 4.556 -0.000 0.000 0.284 23 H C 1.069 176.479 175.328 0.137 0.000 1.037 23 H CA -0.601 55.550 56.048 0.171 0.000 1.168 23 H CB 0.190 30.033 29.762 0.135 0.000 1.497 23 H HN 0.477 nan 8.280 nan 0.000 0.547 24 A N 2.965 125.931 122.820 0.243 0.000 2.546 24 A HA 0.102 4.422 4.320 -0.000 0.000 0.243 24 A C -1.872 175.868 177.584 0.260 0.000 1.063 24 A CA -1.038 51.077 52.037 0.129 0.000 0.757 24 A CB 0.072 19.029 19.000 -0.071 0.000 0.991 24 A HN 0.169 nan 8.150 nan 0.000 0.503 25 P HA 0.241 nan 4.420 nan 0.000 0.273 25 P C -2.752 174.671 177.300 0.206 0.000 1.250 25 P CA -1.454 61.713 63.100 0.111 0.000 0.793 25 P CB -0.587 31.079 31.700 -0.056 0.000 1.011 26 P HA 0.089 nan 4.420 nan 0.000 0.268 26 P C 1.018 178.243 177.300 -0.125 0.000 1.204 26 P CA 1.061 64.299 63.100 0.230 0.000 0.768 26 P CB -0.154 31.794 31.700 0.415 0.000 0.842 27 G N 2.608 111.047 108.800 -0.602 0.000 2.184 27 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.264 27 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.264 27 G C 0.410 175.048 174.900 -0.437 0.000 0.975 27 G CA 0.099 44.414 45.100 -1.308 0.000 0.642 27 G HN 0.604 nan 8.290 nan 0.000 0.536 28 E N -1.072 119.041 120.200 -0.144 0.000 2.734 28 E HA 0.356 4.706 4.350 -0.000 0.000 0.211 28 E C 1.283 177.857 176.600 -0.044 0.000 0.991 28 E CA -0.679 55.675 56.400 -0.076 0.000 1.065 28 E CB 0.181 29.832 29.700 -0.081 0.000 1.047 28 E HN 0.385 nan 8.360 nan 0.000 0.470 29 F N 2.310 122.171 119.950 -0.148 0.000 2.126 29 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 29 F C 1.607 177.348 175.800 -0.100 0.000 1.096 29 F CA 1.750 59.603 58.000 -0.245 0.000 1.255 29 F CB 0.116 38.892 39.000 -0.374 0.000 0.997 29 F HN 0.023 nan 8.300 nan 0.000 0.479 30 N N 0.575 119.314 118.700 0.065 0.000 2.120 30 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 30 N C 1.645 177.145 175.510 -0.017 0.000 1.024 30 N CA 1.585 54.660 53.050 0.042 0.000 0.852 30 N CB -0.526 38.008 38.487 0.079 0.000 1.003 30 N HN 0.331 nan 8.380 nan 0.000 0.424 31 E N 0.187 120.355 120.200 -0.053 0.000 2.077 31 E HA -0.045 4.304 4.350 -0.000 0.000 0.193 31 E C 2.048 178.577 176.600 -0.118 0.000 0.989 31 E CA 0.474 56.834 56.400 -0.066 0.000 0.800 31 E CB -0.354 29.306 29.700 -0.067 0.000 0.746 31 E HN 0.067 nan 8.360 nan 0.000 0.452 32 V N 0.488 120.292 119.914 -0.183 0.000 2.379 32 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 32 V C 1.936 177.888 176.094 -0.238 0.000 1.044 32 V CA 1.566 63.733 62.300 -0.222 0.000 1.036 32 V CB -0.477 31.198 31.823 -0.247 0.000 0.664 32 V HN 0.233 nan 8.190 nan 0.000 0.453 33 F N 1.861 121.520 119.950 -0.486 0.000 2.095 33 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 33 F C 2.366 178.054 175.800 -0.187 0.000 1.104 33 F CA 2.074 59.831 58.000 -0.405 0.000 1.232 33 F CB -0.413 38.266 39.000 -0.536 0.000 0.987 33 F HN 0.178 nan 8.300 nan 0.000 0.475 34 N N 0.761 119.370 118.700 -0.152 0.000 2.120 34 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 34 N C 1.472 176.850 175.510 -0.221 0.000 1.024 34 N CA 1.628 54.567 53.050 -0.186 0.000 0.852 34 N CB -0.694 37.775 38.487 -0.029 0.000 1.003 34 N HN 0.359 nan 8.380 nan 0.000 0.424 35 D N 0.676 120.969 120.400 -0.179 0.000 2.103 35 D HA -0.108 4.532 4.640 -0.000 0.000 0.190 35 D C 2.143 178.341 176.300 -0.170 0.000 0.997 35 D CA 0.751 54.659 54.000 -0.153 0.000 0.833 35 D CB -0.556 40.156 40.800 -0.147 0.000 0.961 35 D HN 0.002 nan 8.370 nan 0.000 0.447 36 V N 0.962 120.753 119.914 -0.206 0.000 2.407 36 V HA -0.224 3.895 4.120 -0.000 0.000 0.248 36 V C 2.563 178.516 176.094 -0.236 0.000 1.055 36 V CA 1.620 63.824 62.300 -0.159 0.000 1.049 36 V CB -0.467 31.272 31.823 -0.141 0.000 0.662 36 V HN 0.178 nan 8.190 nan 0.000 0.455 37 R N -0.103 120.144 120.500 -0.422 0.000 2.081 37 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 37 R C 2.226 178.406 176.300 -0.201 0.000 1.131 37 R CA 1.609 57.474 56.100 -0.393 0.000 0.960 37 R CB -0.225 29.721 30.300 -0.589 0.000 0.856 37 R HN 0.464 nan 8.270 nan 0.000 0.436 38 L N 0.544 121.667 121.223 -0.167 0.000 2.156 38 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 38 L C 2.373 179.199 176.870 -0.073 0.000 1.095 38 L CA 0.734 55.515 54.840 -0.098 0.000 0.770 38 L CB -0.274 41.736 42.059 -0.081 0.000 0.914 38 L HN 0.237 nan 8.230 nan 0.000 0.439 39 L N -0.735 120.444 121.223 -0.074 0.000 2.056 39 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 39 L C 2.484 179.332 176.870 -0.036 0.000 1.078 39 L CA 0.766 55.582 54.840 -0.040 0.000 0.749 39 L CB -0.384 41.666 42.059 -0.015 0.000 0.901 39 L HN 0.201 nan 8.230 nan 0.000 0.433 40 L N 0.354 121.545 121.223 -0.053 0.000 2.093 40 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 40 L C 1.088 177.933 176.870 -0.042 0.000 1.085 40 L CA 1.183 55.994 54.840 -0.048 0.000 0.755 40 L CB -0.544 41.477 42.059 -0.064 0.000 0.904 40 L HN 0.444 nan 8.230 nan 0.000 0.435 41 N N 1.100 119.770 118.700 -0.050 0.000 2.725 41 N HA -0.274 4.466 4.740 -0.000 0.000 0.251 41 N C -0.702 174.793 175.510 -0.026 0.000 1.031 41 N CA 0.907 53.935 53.050 -0.037 0.000 0.720 41 N CB -1.586 36.885 38.487 -0.028 0.000 0.930 41 N HN 0.603 nan 8.380 nan 0.000 0.543 42 N N 0.239 118.924 118.700 -0.026 0.000 2.976 42 N HA 0.141 4.881 4.740 -0.000 0.000 0.220 42 N C -0.282 175.227 175.510 -0.002 0.000 1.428 42 N CA -0.378 52.664 53.050 -0.012 0.000 0.748 42 N CB 0.554 39.034 38.487 -0.012 0.000 1.484 42 N HN 0.003 nan 8.380 nan 0.000 0.578 43 D N 1.006 121.411 120.400 0.009 0.000 2.149 43 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 43 D C 1.198 177.527 176.300 0.047 0.000 0.990 43 D CA 1.270 55.291 54.000 0.034 0.000 0.839 43 D CB 0.263 41.088 40.800 0.042 0.000 0.948 43 D HN 0.626 nan 8.370 nan 0.000 0.460 44 N N -0.109 118.611 118.700 0.033 0.000 2.084 44 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 44 N C 1.733 177.263 175.510 0.033 0.000 1.030 44 N CA 0.433 53.504 53.050 0.035 0.000 0.849 44 N CB -0.105 38.396 38.487 0.024 0.000 1.012 44 N HN 0.024 nan 8.380 nan 0.000 0.423 45 L N 0.995 122.230 121.223 0.019 0.000 2.042 45 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 45 L C 1.953 178.833 176.870 0.017 0.000 1.076 45 L CA 1.350 56.197 54.840 0.012 0.000 0.749 45 L CB -0.704 41.354 42.059 -0.002 0.000 0.893 45 L HN 0.195 nan 8.230 nan 0.000 0.432 46 L N -0.376 120.861 121.223 0.023 0.000 2.017 46 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 46 L C 2.752 179.669 176.870 0.080 0.000 1.073 46 L CA 1.998 56.860 54.840 0.036 0.000 0.745 46 L CB -0.724 41.364 42.059 0.049 0.000 0.894 46 L HN 0.323 nan 8.230 nan 0.000 0.432 47 R N -0.010 120.557 120.500 0.112 0.000 2.083 47 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 47 R C 2.327 178.685 176.300 0.098 0.000 1.137 47 R CA 1.952 58.137 56.100 0.142 0.000 0.951 47 R CB -0.567 29.806 30.300 0.121 0.000 0.851 47 R HN 0.622 nan 8.270 nan 0.000 0.434 48 E N -1.043 119.196 120.200 0.065 0.000 2.299 48 E HA -0.031 4.318 4.350 -0.000 0.000 0.193 48 E C 1.165 177.794 176.600 0.049 0.000 0.998 48 E CA 1.327 57.759 56.400 0.053 0.000 0.851 48 E CB 0.118 29.841 29.700 0.038 0.000 0.795 48 E HN 0.459 nan 8.360 nan 0.000 0.492 49 G N -0.132 108.690 108.800 0.038 0.000 3.062 49 G HA2 0.347 4.307 3.960 -0.000 0.000 0.228 49 G HA3 0.347 4.307 3.960 -0.000 0.000 0.228 49 G C 0.955 175.885 174.900 0.049 0.000 1.094 49 G CA 0.385 45.511 45.100 0.044 0.000 0.782 49 G HN 0.297 nan 8.290 nan 0.000 0.541 50 A N -0.089 122.698 122.820 -0.054 0.000 2.624 50 A HA 0.741 5.061 4.320 -0.000 0.000 0.287 50 A C 1.894 179.160 177.584 -0.531 0.000 1.087 50 A CA 1.059 52.907 52.037 -0.315 0.000 0.964 50 A CB 0.059 18.896 19.000 -0.272 0.000 1.231 50 A HN 0.433 nan 8.150 nan 0.000 0.551 51 A N 0.887 123.588 122.820 -0.198 0.000 1.908 51 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 51 A C 1.995 179.462 177.584 -0.195 0.000 1.181 51 A CA 1.814 53.796 52.037 -0.092 0.000 0.627 51 A CB -1.028 18.027 19.000 0.092 0.000 0.818 51 A HN 0.864 nan 8.150 nan 0.000 0.445 52 H N -1.141 117.850 119.070 -0.133 0.000 2.456 52 H HA 0.091 4.647 4.556 -0.000 0.000 0.296 52 H C 1.987 177.217 175.328 -0.163 0.000 1.079 52 H CA 1.332 57.313 56.048 -0.112 0.000 1.322 52 H CB -0.749 28.962 29.762 -0.084 0.000 1.388 52 H HN 0.404 nan 8.280 nan 0.000 0.538 53 A N 1.109 123.373 122.820 -0.927 0.000 2.019 53 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 53 A C 1.922 179.363 177.584 -0.237 0.000 1.164 53 A CA 1.115 52.777 52.037 -0.625 0.000 0.644 53 A CB -0.879 17.697 19.000 -0.707 0.000 0.805 53 A HN 0.290 nan 8.150 nan 0.000 0.449 54 F N 0.093 120.030 119.950 -0.022 0.000 2.128 54 F HA 0.065 4.592 4.527 -0.000 0.000 0.295 54 F C 2.785 178.510 175.800 -0.124 0.000 1.100 54 F CA 0.527 58.518 58.000 -0.015 0.000 1.260 54 F CB -1.112 37.873 39.000 -0.025 0.000 1.009 54 F HN 0.223 nan 8.300 nan 0.000 0.476 55 A N -0.220 122.467 122.820 -0.221 0.000 1.877 55 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 55 A C 2.241 179.789 177.584 -0.059 0.000 1.186 55 A CA 1.822 53.510 52.037 -0.583 0.000 0.620 55 A CB -1.102 17.544 19.000 -0.590 0.000 0.822 55 A HN 0.459 nan 8.150 nan 0.000 0.443 56 Q N -1.821 117.985 119.800 0.010 0.000 2.077 56 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 56 Q C 1.973 178.041 176.000 0.113 0.000 0.989 56 Q CA 2.331 58.178 55.803 0.074 0.000 0.853 56 Q CB -0.370 28.427 28.738 0.098 0.000 0.907 56 Q HN 0.777 nan 8.270 nan 0.000 0.418 57 Y N 1.342 121.667 120.300 0.042 0.000 2.097 57 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 57 Y C 1.963 177.899 175.900 0.059 0.000 1.152 57 Y CA 2.145 60.291 58.100 0.077 0.000 1.136 57 Y CB -0.332 38.221 38.460 0.155 0.000 0.975 57 Y HN 0.249 nan 8.280 nan 0.000 0.498 58 N N 0.152 118.954 118.700 0.170 0.000 2.069 58 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 58 N C 1.874 177.394 175.510 0.017 0.000 1.031 58 N CA 2.200 55.311 53.050 0.102 0.000 0.852 58 N CB -0.522 38.147 38.487 0.303 0.000 1.018 58 N HN 0.485 nan 8.380 nan 0.000 0.423 59 M N 0.226 119.863 119.600 0.062 0.000 2.254 59 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 59 M C 1.501 177.878 176.300 0.129 0.000 1.066 59 M CA 0.984 56.343 55.300 0.099 0.000 1.123 59 M CB -0.126 32.550 32.600 0.127 0.000 1.388 59 M HN 0.029 nan 8.290 nan 0.000 0.425 60 D N 0.044 120.439 120.400 -0.010 0.000 2.183 60 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 60 D C 1.708 177.854 176.300 -0.257 0.000 0.969 60 D CA 1.038 54.969 54.000 -0.114 0.000 0.842 60 D CB 0.242 40.968 40.800 -0.122 0.000 0.957 60 D HN 0.322 nan 8.370 nan 0.000 0.484 61 Q N -0.434 119.221 119.800 -0.242 0.000 2.319 61 Q HA 0.060 4.399 4.340 -0.000 0.000 0.202 61 Q C 0.310 176.320 176.000 0.016 0.000 0.896 61 Q CA -0.248 55.408 55.803 -0.243 0.000 0.942 61 Q CB 0.283 28.782 28.738 -0.399 0.000 1.083 61 Q HN 0.443 nan 8.270 nan 0.000 0.510 62 F N 1.324 121.247 119.950 -0.045 0.000 3.027 62 F HA -0.235 4.292 4.527 -0.000 0.000 0.276 62 F C -0.121 175.683 175.800 0.007 0.000 0.967 62 F CA -0.100 57.906 58.000 0.009 0.000 0.929 62 F CB -1.893 37.155 39.000 0.081 0.000 0.873 62 F HN -0.115 nan 8.300 nan 0.000 0.787 63 T N 2.997 117.622 114.554 0.118 0.000 2.792 63 T HA 0.072 4.422 4.350 -0.000 0.000 0.286 63 T C -1.704 172.992 174.700 -0.007 0.000 0.970 63 T CA -0.472 61.665 62.100 0.062 0.000 1.187 63 T CB 0.593 69.478 68.868 0.028 0.000 0.915 63 T HN 0.110 nan 8.240 nan 0.000 0.529 64 P HA 0.411 nan 4.420 nan 0.000 0.284 64 P C -0.779 176.418 177.300 -0.173 0.000 1.253 64 P CA -0.457 62.557 63.100 -0.144 0.000 0.800 64 P CB 1.286 32.840 31.700 -0.245 0.000 0.961 65 V N 2.878 122.644 119.914 -0.246 0.000 2.789 65 V HA 0.467 4.587 4.120 -0.000 0.000 0.311 65 V C -0.568 175.376 176.094 -0.251 0.000 1.073 65 V CA -1.052 61.148 62.300 -0.167 0.000 0.921 65 V CB 2.329 34.119 31.823 -0.056 0.000 1.009 65 V HN 0.425 nan 8.190 nan 0.000 0.426 66 K N 6.018 126.318 120.400 -0.167 0.000 2.227 66 K HA 0.573 4.893 4.320 -0.000 0.000 0.280 66 K C -0.953 175.560 176.600 -0.146 0.000 1.041 66 K CA -0.115 56.079 56.287 -0.154 0.000 0.905 66 K CB 0.809 33.262 32.500 -0.078 0.000 1.068 66 K HN 0.635 nan 8.250 nan 0.000 0.470 67 I N 3.673 124.146 120.570 -0.161 0.000 2.377 67 I HA 0.181 4.351 4.170 -0.000 0.000 0.293 67 I C 0.253 176.399 176.117 0.048 0.000 0.987 67 I CA -1.000 60.230 61.300 -0.116 0.000 1.185 67 I CB 1.656 39.496 38.000 -0.266 0.000 1.341 67 I HN 0.717 nan 8.210 nan 0.000 0.455 68 E N 5.106 125.340 120.200 0.057 0.000 2.417 68 E HA 0.196 4.546 4.350 -0.000 0.000 0.261 68 E C 1.005 177.656 176.600 0.085 0.000 1.000 68 E CA 0.875 57.309 56.400 0.057 0.000 0.919 68 E CB 0.368 30.090 29.700 0.037 0.000 0.955 68 E HN 0.895 nan 8.360 nan 0.000 0.455 69 G N 3.546 112.339 108.800 -0.013 0.000 2.194 69 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 69 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 69 G C -0.675 173.976 174.900 -0.416 0.000 0.987 69 G CA 0.203 45.179 45.100 -0.205 0.000 0.635 69 G HN 0.514 nan 8.290 nan 0.000 0.520 70 Y N 1.473 121.749 120.300 -0.040 0.000 2.338 70 Y HA 0.577 5.127 4.550 -0.000 0.000 0.333 70 Y C 0.029 175.906 175.900 -0.038 0.000 0.968 70 Y CA -1.309 56.767 58.100 -0.040 0.000 1.123 70 Y CB 1.417 39.842 38.460 -0.058 0.000 1.165 70 Y HN -0.010 nan 8.280 nan 0.000 0.452 71 D N 2.399 122.856 120.400 0.096 0.000 2.360 71 D HA 0.108 4.748 4.640 -0.000 0.000 0.242 71 D C -0.104 176.248 176.300 0.085 0.000 1.184 71 D CA 0.682 54.724 54.000 0.070 0.000 0.930 71 D CB 0.371 41.200 40.800 0.048 0.000 1.161 71 D HN 0.520 nan 8.370 nan 0.000 0.447 72 D N -0.370 120.089 120.400 0.099 0.000 11.016 72 D HA -0.182 4.458 4.640 -0.000 0.000 0.364 72 D C -0.543 175.777 176.300 0.034 0.000 3.104 72 D CA 0.744 54.832 54.000 0.148 0.000 2.596 72 D CB 0.273 41.161 40.800 0.147 0.000 1.138 72 D HN 0.381 nan 8.370 nan 0.000 0.943 73 Q N -1.114 118.650 119.800 -0.061 0.000 2.576 73 Q HA 0.787 5.127 4.340 -0.000 0.000 0.249 73 Q C -0.541 175.310 176.000 -0.249 0.000 1.041 73 Q CA -0.971 54.633 55.803 -0.331 0.000 0.928 73 Q CB 2.243 30.499 28.738 -0.804 0.000 1.302 73 Q HN 0.325 nan 8.270 nan 0.000 0.504 74 V N 0.792 120.531 119.914 -0.291 0.000 2.876 74 V HA 0.485 4.604 4.120 -0.000 0.000 0.312 74 V C -1.546 174.454 176.094 -0.157 0.000 1.085 74 V CA -0.814 61.379 62.300 -0.177 0.000 0.945 74 V CB 1.778 33.510 31.823 -0.153 0.000 1.017 74 V HN 0.557 nan 8.190 nan 0.000 0.428 75 L N 5.702 126.877 121.223 -0.080 0.000 2.292 75 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 75 L C -0.492 176.324 176.870 -0.091 0.000 1.065 75 L CA -0.644 54.152 54.840 -0.074 0.000 0.806 75 L CB 1.394 43.410 42.059 -0.072 0.000 1.175 75 L HN 0.487 nan 8.230 nan 0.000 0.431 76 I N 3.131 123.563 120.570 -0.230 0.000 2.421 76 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 76 I C 0.704 176.719 176.117 -0.171 0.000 1.089 76 I CA 0.593 61.618 61.300 -0.459 0.000 1.354 76 I CB 0.663 38.130 38.000 -0.888 0.000 1.413 76 I HN 0.682 nan 8.210 nan 0.000 0.513 77 T N 1.267 115.803 114.554 -0.031 0.000 2.841 77 T HA 0.421 4.771 4.350 -0.000 0.000 0.296 77 T C 0.823 175.553 174.700 0.050 0.000 1.166 77 T CA -0.585 61.530 62.100 0.025 0.000 1.007 77 T CB 1.217 70.024 68.868 -0.101 0.000 1.253 77 T HN 0.600 nan 8.240 nan 0.000 0.511 78 E N -0.040 120.074 120.200 -0.144 0.000 2.204 78 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 78 E C 1.262 177.661 176.600 -0.335 0.000 0.990 78 E CA 1.170 57.439 56.400 -0.217 0.000 0.821 78 E CB -0.498 29.004 29.700 -0.330 0.000 0.750 78 E HN 0.707 nan 8.360 nan 0.000 0.477 79 H N 0.188 119.076 119.070 -0.304 0.000 2.546 79 H HA 0.093 4.648 4.556 -0.000 0.000 0.277 79 H C 1.872 176.838 175.328 -0.604 0.000 1.004 79 H CA 1.191 56.864 56.048 -0.625 0.000 1.231 79 H CB 0.287 29.334 29.762 -1.190 0.000 1.382 79 H HN 0.431 nan 8.280 nan 0.000 0.580 80 G N 0.053 108.759 108.800 -0.156 0.000 3.159 80 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.232 80 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.232 80 G C 0.139 175.051 174.900 0.020 0.000 1.116 80 G CA -0.215 44.997 45.100 0.187 0.000 0.767 80 G HN 0.121 nan 8.290 nan 0.000 0.547 81 D N 1.037 121.332 120.400 -0.174 0.000 2.363 81 D HA 0.103 4.743 4.640 -0.000 0.000 0.263 81 D C 1.141 177.159 176.300 -0.470 0.000 1.258 81 D CA -0.078 53.511 54.000 -0.684 0.000 0.907 81 D CB 0.720 41.292 40.800 -0.381 0.000 1.107 81 D HN 0.069 nan 8.370 nan 0.000 0.495 82 L N 3.222 124.113 121.223 -0.554 0.000 2.628 82 L HA 0.269 4.609 4.340 -0.000 0.000 0.229 82 L C 1.388 178.107 176.870 -0.251 0.000 1.137 82 L CA 0.072 54.732 54.840 -0.300 0.000 0.909 82 L CB -0.493 41.425 42.059 -0.234 0.000 1.137 82 L HN 0.657 nan 8.230 nan 0.000 0.470 83 G N 0.786 109.401 108.800 -0.309 0.000 2.888 83 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.441 83 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.441 83 G C 0.349 175.163 174.900 -0.142 0.000 1.461 83 G CA 0.039 45.027 45.100 -0.187 0.000 0.897 83 G HN 0.510 nan 8.290 nan 0.000 0.547 84 N N -1.244 117.414 118.700 -0.070 0.000 2.713 84 N HA 0.055 4.795 4.740 -0.000 0.000 0.251 84 N C 1.839 177.340 175.510 -0.015 0.000 1.117 84 N CA 3.119 56.149 53.050 -0.033 0.000 0.770 84 N CB -1.061 37.403 38.487 -0.038 0.000 1.137 84 N HN 2.739 nan 8.380 nan 0.000 0.566 85 G N -1.519 107.276 108.800 -0.007 0.000 2.148 85 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 85 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 85 G C 0.065 174.993 174.900 0.046 0.000 0.981 85 G CA 0.604 45.754 45.100 0.082 0.000 0.670 85 G HN 0.636 nan 8.290 nan 0.000 0.528 86 R N -1.194 119.232 120.500 -0.123 0.000 2.732 86 R HA 0.780 5.120 4.340 -0.000 0.000 0.278 86 R C -0.840 175.188 176.300 -0.452 0.000 0.976 86 R CA -0.615 55.374 56.100 -0.185 0.000 0.963 86 R CB 1.090 31.304 30.300 -0.143 0.000 1.150 86 R HN 0.084 nan 8.270 nan 0.000 0.478 87 F N 0.946 120.523 119.950 -0.622 0.000 2.588 87 F HA 0.380 4.907 4.527 -0.000 0.000 0.314 87 F C -0.303 175.150 175.800 -0.579 0.000 1.069 87 F CA -1.013 56.608 58.000 -0.632 0.000 0.931 87 F CB 1.670 40.211 39.000 -0.766 0.000 1.260 87 F HN 0.079 nan 8.300 nan 0.000 0.465 88 L N 2.622 123.850 121.223 0.008 0.000 2.289 88 L HA 0.392 4.732 4.340 -0.000 0.000 0.285 88 L C -1.091 175.943 176.870 0.274 0.000 1.049 88 L CA -0.177 54.737 54.840 0.124 0.000 0.804 88 L CB 1.223 43.370 42.059 0.146 0.000 1.195 88 L HN 0.610 nan 8.230 nan 0.000 0.428 89 D N 7.206 127.758 120.400 0.253 0.000 2.473 89 D HA 0.328 4.967 4.640 -0.000 0.000 0.226 89 D C -1.808 174.512 176.300 0.033 0.000 1.089 89 D CA -2.084 52.002 54.000 0.143 0.000 0.883 89 D CB 1.638 42.477 40.800 0.064 0.000 1.029 89 D HN 0.326 nan 8.370 nan 0.000 0.517 90 P HA -0.079 nan 4.420 nan 0.000 0.225 90 P C 1.342 178.623 177.300 -0.032 0.000 1.156 90 P CA 0.412 63.498 63.100 -0.024 0.000 0.787 90 P CB 0.590 32.235 31.700 -0.092 0.000 0.802 91 R N 0.238 120.706 120.500 -0.054 0.000 2.075 91 R HA 0.020 4.360 4.340 -0.000 0.000 0.226 91 R C 1.567 177.864 176.300 -0.005 0.000 1.114 91 R CA 1.124 57.206 56.100 -0.029 0.000 0.972 91 R CB -0.287 29.994 30.300 -0.033 0.000 0.869 91 R HN 0.017 nan 8.270 nan 0.000 0.437 92 N N 0.813 119.495 118.700 -0.029 0.000 2.336 92 N HA 0.004 4.744 4.740 -0.000 0.000 0.189 92 N C -0.505 175.001 175.510 -0.007 0.000 1.113 92 N CA 0.292 53.332 53.050 -0.017 0.000 0.858 92 N CB 0.549 38.936 38.487 -0.166 0.000 0.970 92 N HN 0.091 nan 8.380 nan 0.000 0.471 93 K N 0.095 120.494 120.400 -0.002 0.000 3.244 93 K HA -0.171 4.149 4.320 -0.000 0.000 0.270 93 K C -1.162 175.451 176.600 0.021 0.000 1.016 93 K CA 0.351 56.652 56.287 0.023 0.000 0.754 93 K CB -1.194 31.330 32.500 0.041 0.000 1.326 93 K HN 0.161 nan 8.250 nan 0.000 0.465 94 I N -0.408 120.165 120.570 0.005 0.000 2.894 94 I HA 0.334 4.504 4.170 -0.000 0.000 0.302 94 I C -0.295 175.876 176.117 0.091 0.000 1.188 94 I CA -0.294 61.014 61.300 0.012 0.000 1.014 94 I CB 2.181 40.098 38.000 -0.140 0.000 1.242 94 I HN 0.208 nan 8.210 nan 0.000 0.430 95 S N 4.163 119.924 115.700 0.103 0.000 2.621 95 S HA 0.916 5.385 4.470 -0.000 0.000 0.302 95 S C -0.828 173.902 174.600 0.217 0.000 1.093 95 S CA -0.463 57.799 58.200 0.103 0.000 1.017 95 S CB 1.587 64.793 63.200 0.010 0.000 1.077 95 S HN 0.483 nan 8.310 nan 0.000 0.517 96 F N -1.323 118.657 119.950 0.051 0.000 2.645 96 F HA 0.713 5.240 4.527 -0.000 0.000 0.310 96 F C -0.666 175.210 175.800 0.126 0.000 1.102 96 F CA -1.311 56.730 58.000 0.067 0.000 0.952 96 F CB 1.138 40.164 39.000 0.044 0.000 1.326 96 F HN 0.458 nan 8.300 nan 0.000 0.456 97 K N 2.027 122.564 120.400 0.229 0.000 2.249 97 K HA 0.393 4.713 4.320 -0.000 0.000 0.280 97 K C -1.929 174.857 176.600 0.310 0.000 1.033 97 K CA -0.341 56.045 56.287 0.165 0.000 0.946 97 K CB 1.057 33.625 32.500 0.114 0.000 1.005 97 K HN 0.789 nan 8.250 nan 0.000 0.469 98 F N 2.976 122.961 119.950 0.057 0.000 2.536 98 F HA 0.184 4.711 4.527 -0.000 0.000 0.322 98 F C -0.481 175.236 175.800 -0.139 0.000 1.144 98 F CA -1.035 56.963 58.000 -0.004 0.000 0.924 98 F CB 1.358 40.309 39.000 -0.083 0.000 1.181 98 F HN 0.406 nan 8.300 nan 0.000 0.438 99 D N 4.467 124.373 120.400 -0.822 0.000 2.347 99 D HA 0.151 4.791 4.640 -0.000 0.000 0.235 99 D C 0.760 176.409 176.300 -1.085 0.000 1.149 99 D CA 0.169 53.758 54.000 -0.686 0.000 0.850 99 D CB 0.639 41.194 40.800 -0.408 0.000 1.061 99 D HN 0.706 nan 8.370 nan 0.000 0.487 100 H N 2.326 121.075 119.070 -0.535 0.000 2.423 100 H HA -0.066 4.490 4.556 -0.000 0.000 0.297 100 H C 1.448 176.531 175.328 -0.408 0.000 1.075 100 H CA 0.754 56.610 56.048 -0.320 0.000 1.342 100 H CB 0.456 30.262 29.762 0.073 0.000 1.395 100 H HN 0.305 nan 8.280 nan 0.000 0.530 101 L N 0.016 121.011 121.223 -0.380 0.000 2.049 101 L HA -0.007 4.333 4.340 -0.000 0.000 0.203 101 L C 2.202 178.859 176.870 -0.356 0.000 1.074 101 L CA 1.587 56.128 54.840 -0.497 0.000 0.749 101 L CB -0.537 41.174 42.059 -0.580 0.000 0.907 101 L HN 0.117 nan 8.230 nan 0.000 0.439 102 R N -0.175 120.128 120.500 -0.328 0.000 2.299 102 R HA -0.058 4.281 4.340 -0.000 0.000 0.197 102 R C -0.038 176.119 176.300 -0.239 0.000 0.971 102 R CA -0.005 55.951 56.100 -0.240 0.000 1.030 102 R CB 0.158 30.335 30.300 -0.205 0.000 0.932 102 R HN 0.034 nan 8.270 nan 0.000 0.477 103 K N 1.435 121.612 120.400 -0.371 0.000 3.451 103 K HA -0.196 4.124 4.320 -0.000 0.000 0.273 103 K C -1.327 175.170 176.600 -0.171 0.000 0.944 103 K CA 0.928 57.044 56.287 -0.285 0.000 0.734 103 K CB -1.029 31.470 32.500 -0.001 0.000 1.437 103 K HN 0.383 nan 8.250 nan 0.000 0.454 104 E N -0.524 119.464 120.200 -0.353 0.000 2.272 104 E HA 0.620 4.970 4.350 -0.000 0.000 0.269 104 E C -0.704 175.883 176.600 -0.021 0.000 0.877 104 E CA -0.695 55.638 56.400 -0.112 0.000 0.755 104 E CB 1.762 31.399 29.700 -0.106 0.000 1.192 104 E HN 0.319 nan 8.360 nan 0.000 0.422 105 A N 1.953 124.859 122.820 0.143 0.000 2.302 105 A HA 0.736 5.056 4.320 -0.000 0.000 0.285 105 A C -0.312 177.354 177.584 0.136 0.000 1.105 105 A CA -0.226 51.962 52.037 0.252 0.000 0.816 105 A CB 0.824 19.864 19.000 0.067 0.000 1.067 105 A HN 0.574 nan 8.150 nan 0.000 0.489 106 S N -0.043 115.774 115.700 0.195 0.000 2.567 106 S HA 0.508 4.978 4.470 -0.000 0.000 0.270 106 S C -0.790 173.904 174.600 0.157 0.000 1.152 106 S CA 0.162 58.437 58.200 0.125 0.000 0.835 106 S CB 1.363 64.606 63.200 0.072 0.000 1.115 106 S HN 1.670 nan 8.310 nan 0.000 0.459 107 D N 0.250 120.721 120.400 0.118 0.000 2.718 107 D HA -0.068 4.572 4.640 -0.000 0.000 0.242 107 D C -2.659 173.727 176.300 0.144 0.000 1.123 107 D CA 0.302 54.369 54.000 0.113 0.000 0.690 107 D CB -1.013 39.842 40.800 0.092 0.000 1.059 107 D HN 0.477 nan 8.370 nan 0.000 0.429 108 P HA 0.183 nan 4.420 nan 0.000 0.268 108 P C -0.572 176.811 177.300 0.138 0.000 1.204 108 P CA 0.453 63.650 63.100 0.161 0.000 0.768 108 P CB 0.629 32.443 31.700 0.190 0.000 0.842 109 Q N 3.542 123.411 119.800 0.116 0.000 2.331 109 Q HA 0.369 4.709 4.340 -0.000 0.000 0.272 109 Q C -2.583 173.466 176.000 0.081 0.000 1.062 109 Q CA -2.407 53.452 55.803 0.094 0.000 0.806 109 Q CB 1.931 30.712 28.738 0.072 0.000 1.312 109 Q HN 0.263 nan 8.270 nan 0.000 0.431 110 P HA -0.121 nan 4.420 nan 0.000 0.261 110 P C -0.881 176.451 177.300 0.053 0.000 1.173 110 P CA 0.636 63.779 63.100 0.070 0.000 0.760 110 P CB 0.532 32.273 31.700 0.067 0.000 0.783 111 E N 2.138 122.366 120.200 0.047 0.000 2.234 111 E HA 0.117 4.467 4.350 -0.000 0.000 0.266 111 E C -0.782 175.840 176.600 0.037 0.000 0.877 111 E CA -0.628 55.795 56.400 0.039 0.000 0.758 111 E CB 1.608 31.330 29.700 0.038 0.000 1.170 111 E HN 0.386 nan 8.360 nan 0.000 0.415 112 D N 2.230 122.649 120.400 0.032 0.000 2.363 112 D HA 0.013 4.653 4.640 -0.000 0.000 0.263 112 D C 0.178 176.498 176.300 0.034 0.000 1.258 112 D CA 0.621 54.640 54.000 0.031 0.000 0.907 112 D CB 0.815 41.630 40.800 0.026 0.000 1.107 112 D HN 0.249 nan 8.370 nan 0.000 0.495 113 T N 2.997 117.574 114.554 0.038 0.000 3.054 113 T HA -0.007 4.343 4.350 -0.000 0.000 0.255 113 T C 0.250 174.977 174.700 0.045 0.000 1.035 113 T CA -0.317 61.810 62.100 0.045 0.000 0.941 113 T CB 0.357 69.253 68.868 0.047 0.000 1.026 113 T HN 0.328 nan 8.240 nan 0.000 0.533 114 E N 2.195 122.419 120.200 0.039 0.000 2.565 114 E HA 0.210 4.560 4.350 -0.000 0.000 0.268 114 E C -0.050 176.574 176.600 0.040 0.000 1.000 114 E CA 0.542 56.965 56.400 0.038 0.000 0.964 114 E CB 0.636 30.355 29.700 0.032 0.000 0.955 114 E HN 0.287 nan 8.360 nan 0.000 0.459 115 S N -0.279 115.447 115.700 0.043 0.000 2.633 115 S HA 0.432 4.902 4.470 -0.000 0.000 0.271 115 S C -0.358 174.270 174.600 0.046 0.000 1.112 115 S CA -0.001 58.224 58.200 0.043 0.000 0.828 115 S CB 0.544 63.774 63.200 0.051 0.000 1.086 115 S HN 0.389 nan 8.310 nan 0.000 0.461 116 A N 1.448 124.289 122.820 0.035 0.000 2.238 116 A HA 0.279 4.599 4.320 -0.000 0.000 0.208 116 A C 1.288 178.897 177.584 0.041 0.000 1.177 116 A CA 0.530 52.587 52.037 0.033 0.000 0.804 116 A CB -0.339 18.665 19.000 0.008 0.000 0.823 116 A HN 0.612 nan 8.150 nan 0.000 0.482 117 L N -1.175 120.080 121.223 0.053 0.000 2.513 117 L HA 0.148 4.488 4.340 -0.000 0.000 0.222 117 L C 2.002 178.967 176.870 0.159 0.000 1.096 117 L CA 0.883 55.771 54.840 0.080 0.000 0.857 117 L CB -0.543 41.556 42.059 0.065 0.000 1.026 117 L HN 0.195 nan 8.230 nan 0.000 0.469 118 K N 0.335 120.807 120.400 0.120 0.000 2.049 118 K HA -0.267 4.053 4.320 -0.000 0.000 0.219 118 K C 1.814 178.488 176.600 0.123 0.000 1.056 118 K CA 1.974 58.325 56.287 0.107 0.000 0.946 118 K CB -0.141 32.406 32.500 0.078 0.000 0.723 118 K HN 0.481 nan 8.250 nan 0.000 0.453 119 Q N -1.922 117.971 119.800 0.154 0.000 2.230 119 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 119 Q C 2.098 178.134 176.000 0.060 0.000 0.963 119 Q CA 1.213 57.073 55.803 0.094 0.000 0.866 119 Q CB -0.103 28.684 28.738 0.081 0.000 0.931 119 Q HN 0.395 nan 8.270 nan 0.000 0.452 120 W N 0.797 122.083 121.300 -0.023 0.000 2.441 120 W HA 0.012 4.671 4.660 -0.000 0.000 0.302 120 W C 2.359 178.861 176.519 -0.028 0.000 1.191 120 W CA 0.386 57.706 57.345 -0.041 0.000 1.327 120 W CB -0.273 29.172 29.460 -0.025 0.000 1.128 120 W HN 0.036 nan 8.180 nan 0.000 0.522 121 R N 0.692 121.331 120.500 0.231 0.000 2.103 121 R HA -0.195 4.144 4.340 -0.000 0.000 0.242 121 R C 1.366 177.702 176.300 0.060 0.000 1.142 121 R CA 2.216 58.398 56.100 0.137 0.000 0.960 121 R CB -0.626 29.743 30.300 0.115 0.000 0.858 121 R HN 0.116 nan 8.270 nan 0.000 0.439 122 D N -0.230 120.192 120.400 0.036 0.000 2.123 122 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 122 D C 1.713 177.985 176.300 -0.048 0.000 0.976 122 D CA 1.404 55.401 54.000 -0.005 0.000 0.831 122 D CB -0.233 40.563 40.800 -0.006 0.000 0.974 122 D HN 0.329 nan 8.370 nan 0.000 0.469 123 A N 0.286 123.046 122.820 -0.101 0.000 1.898 123 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 123 A C 2.515 180.013 177.584 -0.144 0.000 1.181 123 A CA 1.216 53.151 52.037 -0.171 0.000 0.620 123 A CB -0.926 17.880 19.000 -0.323 0.000 0.819 123 A HN 0.337 nan 8.150 nan 0.000 0.442 124 C N -0.763 118.473 119.300 -0.106 0.000 2.429 124 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 124 C C 2.494 177.473 174.990 -0.019 0.000 1.262 124 C CA 1.292 60.273 59.018 -0.061 0.000 1.733 124 C CB -1.150 26.610 27.740 0.034 0.000 2.010 124 C HN 0.755 nan 8.230 nan 0.000 0.483 125 D N 1.190 121.588 120.400 -0.004 0.000 2.097 125 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 125 D C 2.298 178.601 176.300 0.004 0.000 0.989 125 D CA 2.064 56.068 54.000 0.005 0.000 0.827 125 D CB -0.091 40.706 40.800 -0.004 0.000 0.966 125 D HN 0.560 nan 8.370 nan 0.000 0.456 126 S N -0.175 115.516 115.700 -0.015 0.000 2.368 126 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 126 S C 2.250 176.848 174.600 -0.004 0.000 1.029 126 S CA 1.229 59.423 58.200 -0.011 0.000 0.988 126 S CB -0.629 62.554 63.200 -0.028 0.000 0.838 126 S HN 0.299 nan 8.310 nan 0.000 0.462 127 A N 1.818 124.623 122.820 -0.024 0.000 1.877 127 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 127 A C 2.254 179.863 177.584 0.042 0.000 1.186 127 A CA 1.569 53.597 52.037 -0.014 0.000 0.620 127 A CB -0.950 18.009 19.000 -0.068 0.000 0.822 127 A HN 0.513 nan 8.150 nan 0.000 0.443 128 L N -0.198 121.051 121.223 0.044 0.000 2.093 128 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 128 L C 2.449 179.417 176.870 0.163 0.000 1.085 128 L CA 2.126 57.032 54.840 0.111 0.000 0.755 128 L CB -0.579 41.534 42.059 0.090 0.000 0.904 128 L HN 0.462 nan 8.230 nan 0.000 0.435 129 R N -0.706 119.853 120.500 0.098 0.000 2.081 129 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 129 R C 2.115 178.466 176.300 0.086 0.000 1.131 129 R CA 1.403 57.554 56.100 0.084 0.000 0.960 129 R CB -0.314 30.018 30.300 0.053 0.000 0.856 129 R HN 0.487 nan 8.270 nan 0.000 0.436 130 A N 0.083 122.954 122.820 0.086 0.000 1.898 130 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 130 A C 2.000 179.668 177.584 0.140 0.000 1.181 130 A CA 1.315 53.402 52.037 0.083 0.000 0.620 130 A CB -0.897 18.141 19.000 0.063 0.000 0.819 130 A HN 0.621 nan 8.150 nan 0.000 0.442 131 Y N 0.706 121.049 120.300 0.071 0.000 2.165 131 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 131 Y C 2.194 178.226 175.900 0.220 0.000 1.155 131 Y CA 2.049 60.222 58.100 0.122 0.000 1.164 131 Y CB -0.311 38.142 38.460 -0.012 0.000 0.978 131 Y HN 0.062 nan 8.280 nan 0.000 0.513 132 V N 0.719 120.702 119.914 0.115 0.000 2.453 132 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 132 V C 2.351 178.464 176.094 0.032 0.000 1.048 132 V CA 1.861 64.209 62.300 0.081 0.000 1.049 132 V CB -0.517 31.359 31.823 0.087 0.000 0.672 132 V HN 0.258 nan 8.190 nan 0.000 0.457 133 K N 0.133 120.533 120.400 0.001 0.000 2.147 133 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 133 K C 1.773 178.329 176.600 -0.073 0.000 1.049 133 K CA 1.448 57.710 56.287 -0.042 0.000 0.936 133 K CB -0.470 32.012 32.500 -0.031 0.000 0.722 133 K HN 0.461 nan 8.250 nan 0.000 0.446 134 D N -0.491 119.864 120.400 -0.075 0.000 2.162 134 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 134 D C 1.706 177.790 176.300 -0.360 0.000 0.967 134 D CA 1.101 54.991 54.000 -0.184 0.000 0.840 134 D CB -0.077 40.628 40.800 -0.159 0.000 0.972 134 D HN 0.333 nan 8.370 nan 0.000 0.482 135 H N -2.031 116.792 119.070 -0.412 0.000 2.595 135 H HA 0.194 4.750 4.556 -0.000 0.000 0.265 135 H C -0.328 174.535 175.328 -0.776 0.000 0.953 135 H CA 0.316 55.984 56.048 -0.633 0.000 1.197 135 H CB 0.293 29.453 29.762 -1.004 0.000 1.438 135 H HN 0.080 nan 8.280 nan 0.000 0.531 136 Y N -0.645 119.517 120.300 -0.231 0.000 2.425 136 Y HA 0.269 4.819 4.550 -0.000 0.000 0.344 136 Y C -1.647 174.131 175.900 -0.204 0.000 0.969 136 Y CA -2.697 55.271 58.100 -0.221 0.000 1.052 136 Y CB 1.798 40.127 38.460 -0.219 0.000 1.215 136 Y HN -0.079 nan 8.280 nan 0.000 0.451 137 P HA -0.041 nan 4.420 nan 0.000 0.216 137 P C -0.373 176.850 177.300 -0.129 0.000 1.153 137 P CA 1.446 64.494 63.100 -0.087 0.000 0.844 137 P CB 0.355 32.015 31.700 -0.067 0.000 0.787 138 N N -1.139 117.470 118.700 -0.152 0.000 2.497 138 N HA 0.272 5.012 4.740 -0.000 0.000 0.284 138 N C 0.262 175.487 175.510 -0.475 0.000 1.459 138 N CA -0.272 52.592 53.050 -0.311 0.000 0.899 138 N CB 0.681 38.995 38.487 -0.289 0.000 1.316 138 N HN -0.006 nan 8.380 nan 0.000 0.500 139 G N 0.074 108.642 108.800 -0.387 0.000 2.539 139 G HA2 0.500 4.460 3.960 -0.000 0.000 0.258 139 G HA3 0.500 4.460 3.960 -0.000 0.000 0.258 139 G C -0.816 173.682 174.900 -0.671 0.000 1.202 139 G CA 0.141 45.005 45.100 -0.393 0.000 0.851 139 G HN 0.111 nan 8.290 nan 0.000 0.556 140 F N -0.624 119.303 119.950 -0.038 0.000 2.601 140 F HA 0.542 5.069 4.527 -0.000 0.000 0.309 140 F C 0.361 176.166 175.800 0.008 0.000 1.089 140 F CA -0.959 57.038 58.000 -0.005 0.000 0.940 140 F CB 2.025 41.032 39.000 0.011 0.000 1.273 140 F HN 0.773 nan 8.300 nan 0.000 0.450 141 C N -0.443 118.981 119.300 0.206 0.000 2.994 141 C HA 0.971 5.431 4.460 -0.000 0.000 0.305 141 C C -0.925 174.093 174.990 0.048 0.000 1.251 141 C CA -0.590 58.503 59.018 0.124 0.000 1.478 141 C CB 1.415 29.228 27.740 0.121 0.000 1.922 141 C HN 0.870 nan 8.230 nan 0.000 0.472 142 T N 2.023 116.562 114.554 -0.025 0.000 2.928 142 T HA 0.616 4.966 4.350 -0.000 0.000 0.296 142 T C -0.872 173.671 174.700 -0.263 0.000 1.000 142 T CA -0.329 61.658 62.100 -0.189 0.000 0.989 142 T CB 1.595 70.303 68.868 -0.266 0.000 1.005 142 T HN 0.802 nan 8.240 nan 0.000 0.442 143 V N 4.090 123.823 119.914 -0.300 0.000 2.448 143 V HA 0.517 4.637 4.120 -0.000 0.000 0.295 143 V C -1.216 174.714 176.094 -0.273 0.000 1.025 143 V CA -0.918 61.282 62.300 -0.168 0.000 0.859 143 V CB 0.929 32.747 31.823 -0.009 0.000 0.988 143 V HN 0.819 nan 8.190 nan 0.000 0.431 144 Y N 1.762 122.087 120.300 0.042 0.000 2.420 144 Y HA 0.748 5.298 4.550 -0.000 0.000 0.334 144 Y C 0.785 176.717 175.900 0.054 0.000 1.094 144 Y CA -0.698 57.425 58.100 0.038 0.000 1.126 144 Y CB 2.161 40.626 38.460 0.009 0.000 1.217 144 Y HN 0.684 nan 8.280 nan 0.000 0.462 145 G N 3.126 112.052 108.800 0.210 0.000 2.728 145 G HA2 0.604 4.564 3.960 -0.000 0.000 0.296 145 G HA3 0.604 4.564 3.960 -0.000 0.000 0.296 145 G C -1.379 173.595 174.900 0.125 0.000 1.401 145 G CA -0.822 44.371 45.100 0.155 0.000 1.007 145 G HN 0.589 nan 8.290 nan 0.000 0.527 146 K N 0.002 120.461 120.400 0.099 0.000 2.533 146 K HA 0.697 5.017 4.320 -0.000 0.000 0.272 146 K C -0.984 175.641 176.600 0.041 0.000 0.985 146 K CA -0.950 55.377 56.287 0.067 0.000 0.876 146 K CB 1.784 34.323 32.500 0.065 0.000 1.452 146 K HN 0.192 nan 8.250 nan 0.000 0.439 147 S N 1.189 116.905 115.700 0.026 0.000 2.420 147 S HA 0.388 4.858 4.470 -0.000 0.000 0.313 147 S C -0.668 173.939 174.600 0.011 0.000 1.079 147 S CA -0.702 57.506 58.200 0.013 0.000 1.104 147 S CB 0.085 63.288 63.200 0.005 0.000 0.969 147 S HN 0.453 nan 8.310 nan 0.000 0.471 148 I N 3.155 123.731 120.570 0.010 0.000 2.406 148 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 148 I C -0.560 175.558 176.117 0.001 0.000 0.999 148 I CA -0.160 61.144 61.300 0.007 0.000 1.124 148 I CB 1.002 39.008 38.000 0.011 0.000 1.289 148 I HN 0.577 nan 8.210 nan 0.000 0.441 149 D N 5.378 125.777 120.400 -0.001 0.000 2.837 149 D HA -0.203 4.437 4.640 -0.000 0.000 0.230 149 D C 1.201 177.498 176.300 -0.005 0.000 1.152 149 D CA 1.438 55.435 54.000 -0.004 0.000 0.736 149 D CB -1.420 39.377 40.800 -0.005 0.000 1.084 149 D HN 1.131 nan 8.370 nan 0.000 0.429 150 G N -1.240 107.558 108.800 -0.005 0.000 2.328 150 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.256 150 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.256 150 G C 0.221 175.114 174.900 -0.011 0.000 1.014 150 G CA 0.488 45.584 45.100 -0.007 0.000 0.620 150 G HN 0.435 nan 8.290 nan 0.000 0.530 151 Q N 1.223 121.018 119.800 -0.008 0.000 2.313 151 Q HA 0.278 4.618 4.340 -0.000 0.000 0.266 151 Q C 0.235 176.230 176.000 -0.009 0.000 0.989 151 Q CA 0.135 55.932 55.803 -0.010 0.000 0.890 151 Q CB 0.788 29.524 28.738 -0.004 0.000 1.200 151 Q HN 0.488 nan 8.270 nan 0.000 0.396 152 Q N 2.053 121.839 119.800 -0.024 0.000 2.296 152 Q HA 0.225 4.565 4.340 -0.000 0.000 0.263 152 Q C -0.489 175.515 176.000 0.007 0.000 1.026 152 Q CA 0.309 56.096 55.803 -0.027 0.000 0.912 152 Q CB 0.617 29.302 28.738 -0.088 0.000 1.198 152 Q HN 0.414 nan 8.270 nan 0.000 0.407 153 T N 3.166 117.744 114.554 0.040 0.000 2.861 153 T HA 0.515 4.865 4.350 -0.000 0.000 0.287 153 T C 0.003 174.783 174.700 0.132 0.000 1.003 153 T CA -0.607 61.542 62.100 0.082 0.000 0.977 153 T CB 1.215 70.113 68.868 0.050 0.000 0.996 153 T HN 0.294 nan 8.240 nan 0.000 0.448 154 I N 3.538 124.243 120.570 0.224 0.000 2.336 154 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 154 I C -0.223 176.061 176.117 0.278 0.000 0.991 154 I CA -0.850 60.619 61.300 0.282 0.000 1.227 154 I CB 1.185 39.427 38.000 0.403 0.000 1.366 154 I HN 0.626 nan 8.210 nan 0.000 0.466 155 I N 5.655 126.346 120.570 0.203 0.000 2.382 155 I HA 0.435 4.605 4.170 -0.000 0.000 0.285 155 I C 0.213 176.462 176.117 0.219 0.000 1.007 155 I CA -0.430 60.946 61.300 0.126 0.000 1.142 155 I CB 1.697 39.601 38.000 -0.160 0.000 1.289 155 I HN 0.611 nan 8.210 nan 0.000 0.453 156 A N 6.030 129.023 122.820 0.288 0.000 2.276 156 A HA 0.671 4.990 4.320 -0.000 0.000 0.316 156 A C -0.724 177.040 177.584 0.301 0.000 1.229 156 A CA -0.324 51.889 52.037 0.293 0.000 0.851 156 A CB 0.590 19.812 19.000 0.370 0.000 1.165 156 A HN 0.765 nan 8.150 nan 0.000 0.513 157 C N 3.028 122.451 119.300 0.205 0.000 2.408 157 C HA 0.691 5.150 4.460 -0.000 0.000 0.321 157 C C -0.089 175.028 174.990 0.212 0.000 1.245 157 C CA -0.426 58.687 59.018 0.159 0.000 1.523 157 C CB -0.108 27.506 27.740 -0.211 0.000 2.178 157 C HN 0.732 nan 8.230 nan 0.000 0.488 158 I N 3.014 123.815 120.570 0.386 0.000 2.498 158 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 158 I C -0.313 176.071 176.117 0.445 0.000 1.032 158 I CA -0.176 61.328 61.300 0.339 0.000 1.073 158 I CB 1.622 39.826 38.000 0.339 0.000 1.251 158 I HN 0.572 nan 8.210 nan 0.000 0.426 159 E N 4.371 124.771 120.200 0.333 0.000 2.266 159 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 159 E C -1.818 174.925 176.600 0.240 0.000 0.879 159 E CA -0.342 56.294 56.400 0.392 0.000 0.762 159 E CB 2.535 32.501 29.700 0.444 0.000 1.199 159 E HN 0.521 nan 8.360 nan 0.000 0.422 160 S N 3.216 119.094 115.700 0.297 0.000 2.566 160 S HA 0.465 4.935 4.470 -0.000 0.000 0.273 160 S C -1.356 173.400 174.600 0.261 0.000 1.157 160 S CA -0.683 57.618 58.200 0.167 0.000 0.938 160 S CB 0.587 63.854 63.200 0.110 0.000 1.087 160 S HN 0.617 nan 8.310 nan 0.000 0.474 161 H N 1.981 121.097 119.070 0.077 0.000 2.977 161 H HA 0.713 5.269 4.556 -0.000 0.000 0.350 161 H C -1.518 173.745 175.328 -0.107 0.000 1.238 161 H CA -0.880 55.160 56.048 -0.014 0.000 1.124 161 H CB 1.767 31.382 29.762 -0.245 0.000 1.866 161 H HN 0.476 nan 8.280 nan 0.000 0.550 162 Q N 1.511 121.383 119.800 0.120 0.000 2.295 162 Q HA 0.350 4.690 4.340 -0.000 0.000 0.259 162 Q C -2.218 173.939 176.000 0.261 0.000 0.966 162 Q CA -0.427 55.450 55.803 0.124 0.000 0.763 162 Q CB 0.963 29.899 28.738 0.329 0.000 1.283 162 Q HN 0.406 nan 8.270 nan 0.000 0.445 163 F N 2.521 122.566 119.950 0.158 0.000 2.404 163 F HA 0.469 4.996 4.527 -0.000 0.000 0.354 163 F C 0.194 175.830 175.800 -0.273 0.000 1.122 163 F CA -0.602 57.397 58.000 -0.002 0.000 1.080 163 F CB 1.696 40.750 39.000 0.089 0.000 1.131 163 F HN 0.498 nan 8.300 nan 0.000 0.471 164 Q N 5.029 124.597 119.800 -0.388 0.000 3.230 164 Q HA 0.180 4.520 4.340 -0.000 0.000 0.303 164 Q C -2.010 173.669 176.000 -0.535 0.000 0.884 164 Q CA -1.514 53.926 55.803 -0.606 0.000 0.859 164 Q CB 1.785 29.848 28.738 -1.126 0.000 1.432 164 Q HN 0.293 nan 8.270 nan 0.000 0.403 165 P HA -0.191 nan 4.420 nan 0.000 0.217 165 P C 0.838 177.843 177.300 -0.491 0.000 1.148 165 P CA 1.203 64.168 63.100 -0.225 0.000 0.828 165 P CB 0.495 32.143 31.700 -0.086 0.000 0.783 166 K N -0.137 119.992 120.400 -0.452 0.000 2.280 166 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 166 K C 1.232 177.397 176.600 -0.725 0.000 1.047 166 K CA 1.143 57.104 56.287 -0.543 0.000 0.942 166 K CB -0.669 31.650 32.500 -0.302 0.000 0.739 166 K HN 0.234 nan 8.250 nan 0.000 0.457 167 N N -0.553 117.792 118.700 -0.592 0.000 2.235 167 N HA 0.180 4.920 4.740 -0.000 0.000 0.209 167 N C -0.970 174.377 175.510 -0.272 0.000 1.122 167 N CA -0.160 52.689 53.050 -0.335 0.000 0.845 167 N CB 0.150 38.617 38.487 -0.033 0.000 1.004 167 N HN -0.014 nan 8.380 nan 0.000 0.499 168 F N 0.070 119.716 119.950 -0.507 0.000 3.039 168 F HA -0.234 4.293 4.527 -0.000 0.000 0.287 168 F C -0.392 174.832 175.800 -0.959 0.000 0.956 168 F CA 0.263 57.586 58.000 -1.129 0.000 0.971 168 F CB -1.745 36.576 39.000 -1.132 0.000 0.943 168 F HN 0.265 nan 8.300 nan 0.000 0.766 169 W N -0.570 120.534 121.300 -0.327 0.000 3.248 169 W HA 0.706 5.366 4.660 -0.000 0.000 0.311 169 W C -1.473 175.189 176.519 0.238 0.000 1.258 169 W CA -0.886 56.477 57.345 0.030 0.000 1.191 169 W CB 1.239 30.789 29.460 0.149 0.000 1.389 169 W HN -0.110 nan 8.180 nan 0.000 0.561 170 N N 0.344 119.448 118.700 0.674 0.000 2.329 170 N HA 0.651 5.391 4.740 -0.000 0.000 0.282 170 N C -1.054 174.894 175.510 0.730 0.000 1.198 170 N CA -0.467 52.966 53.050 0.638 0.000 0.790 170 N CB 2.461 41.222 38.487 0.456 0.000 1.579 170 N HN 0.797 nan 8.380 nan 0.000 0.475 171 G N -0.019 109.214 108.800 0.723 0.000 2.696 171 G HA2 0.683 4.643 3.960 -0.000 0.000 0.295 171 G HA3 0.683 4.643 3.960 -0.000 0.000 0.295 171 G C -1.407 173.816 174.900 0.538 0.000 1.398 171 G CA -0.527 44.918 45.100 0.575 0.000 0.920 171 G HN 0.543 nan 8.290 nan 0.000 0.492 172 R N 0.284 121.058 120.500 0.456 0.000 2.566 172 R HA 0.430 4.770 4.340 -0.000 0.000 0.271 172 R C -1.887 174.665 176.300 0.421 0.000 1.071 172 R CA -0.928 55.434 56.100 0.436 0.000 0.915 172 R CB 2.060 32.597 30.300 0.396 0.000 1.228 172 R HN 0.602 nan 8.270 nan 0.000 0.449 173 W N 5.803 127.252 121.300 0.249 0.000 2.551 173 W HA 0.574 5.233 4.660 -0.000 0.000 0.330 173 W C -1.409 175.226 176.519 0.193 0.000 1.063 173 W CA -0.783 56.708 57.345 0.243 0.000 1.222 173 W CB 1.503 31.151 29.460 0.314 0.000 1.349 173 W HN 0.617 nan 8.180 nan 0.000 0.536 174 R N 3.244 123.565 120.500 -0.299 0.000 2.621 174 R HA 0.441 4.781 4.340 -0.000 0.000 0.284 174 R C -0.822 175.223 176.300 -0.426 0.000 0.998 174 R CA -0.556 55.432 56.100 -0.187 0.000 0.895 174 R CB 2.373 32.459 30.300 -0.357 0.000 1.195 174 R HN 0.467 nan 8.270 nan 0.000 0.450 175 S N 0.685 116.449 115.700 0.107 0.000 2.541 175 S HA 0.459 4.929 4.470 -0.000 0.000 0.280 175 S C -0.950 173.886 174.600 0.394 0.000 1.112 175 S CA -0.963 57.351 58.200 0.191 0.000 0.925 175 S CB 2.395 65.959 63.200 0.607 0.000 1.067 175 S HN 0.658 nan 8.310 nan 0.000 0.479 176 E N 1.745 122.042 120.200 0.163 0.000 2.241 176 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 176 E C -2.013 174.548 176.600 -0.065 0.000 0.882 176 E CA -0.567 55.968 56.400 0.225 0.000 0.769 176 E CB 1.064 30.943 29.700 0.299 0.000 1.185 176 E HN 0.736 nan 8.360 nan 0.000 0.415 177 W N 3.803 125.125 121.300 0.038 0.000 2.587 177 W HA 0.427 5.087 4.660 -0.000 0.000 0.324 177 W C -0.341 176.033 176.519 -0.241 0.000 1.040 177 W CA -0.685 56.567 57.345 -0.155 0.000 1.222 177 W CB 1.672 31.081 29.460 -0.085 0.000 1.381 177 W HN 0.236 nan 8.180 nan 0.000 0.483 178 K N 3.622 123.871 120.400 -0.251 0.000 2.394 178 K HA 0.471 4.791 4.320 -0.000 0.000 0.260 178 K C -1.380 174.964 176.600 -0.427 0.000 0.967 178 K CA -0.804 55.356 56.287 -0.211 0.000 0.855 178 K CB 1.363 33.781 32.500 -0.136 0.000 1.101 178 K HN 0.226 nan 8.250 nan 0.000 0.433 179 F N 1.285 121.194 119.950 -0.069 0.000 2.361 179 F HA 0.221 4.748 4.527 -0.000 0.000 0.364 179 F C 0.438 176.219 175.800 -0.032 0.000 1.117 179 F CA -0.736 57.166 58.000 -0.164 0.000 1.071 179 F CB 1.747 40.443 39.000 -0.507 0.000 1.188 179 F HN 0.261 nan 8.300 nan 0.000 0.464 180 T N 5.369 119.979 114.554 0.093 0.000 2.762 180 T HA 0.406 4.756 4.350 -0.000 0.000 0.303 180 T C 0.056 174.807 174.700 0.086 0.000 0.977 180 T CA -0.339 61.802 62.100 0.069 0.000 0.961 180 T CB -0.022 68.859 68.868 0.021 0.000 0.944 180 T HN 0.175 nan 8.240 nan 0.000 0.481 181 I N 4.519 125.132 120.570 0.073 0.000 2.452 181 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 181 I C 0.960 177.072 176.117 -0.009 0.000 1.079 181 I CA 0.342 61.663 61.300 0.036 0.000 1.387 181 I CB 0.637 38.582 38.000 -0.092 0.000 1.404 181 I HN 0.647 nan 8.210 nan 0.000 0.522 182 T N 4.136 118.699 114.554 0.015 0.000 3.298 182 T HA 0.412 4.762 4.350 -0.000 0.000 0.318 182 T C -2.546 172.163 174.700 0.015 0.000 1.165 182 T CA -1.888 60.214 62.100 0.003 0.000 1.557 182 T CB 0.463 69.339 68.868 0.014 0.000 0.898 182 T HN 0.094 nan 8.240 nan 0.000 0.585 183 P HA 0.102 nan 4.420 nan 0.000 0.263 183 P C -1.763 175.552 177.300 0.025 0.000 1.168 183 P CA -0.624 62.487 63.100 0.018 0.000 0.759 183 P CB 0.193 31.893 31.700 0.000 0.000 0.782 184 P HA 0.119 nan 4.420 nan 0.000 0.256 184 P C -0.634 176.711 177.300 0.075 0.000 1.384 184 P CA 0.444 63.576 63.100 0.054 0.000 0.879 184 P CB 0.275 32.003 31.700 0.048 0.000 1.403 185 T N 0.282 114.882 114.554 0.075 0.000 2.886 185 T HA 0.663 5.013 4.350 -0.000 0.000 0.292 185 T C -0.679 174.092 174.700 0.119 0.000 1.012 185 T CA -0.465 61.695 62.100 0.099 0.000 0.982 185 T CB 2.105 71.019 68.868 0.076 0.000 1.018 185 T HN -0.044 nan 8.240 nan 0.000 0.451 186 A N 3.060 125.989 122.820 0.182 0.000 2.305 186 A HA 0.667 4.987 4.320 -0.000 0.000 0.322 186 A C -0.149 177.522 177.584 0.145 0.000 1.187 186 A CA -0.798 51.362 52.037 0.205 0.000 0.825 186 A CB 0.646 19.878 19.000 0.387 0.000 1.164 186 A HN 0.620 nan 8.150 nan 0.000 0.498 187 Q N 1.179 121.030 119.800 0.086 0.000 2.288 187 Q HA 0.391 4.730 4.340 -0.000 0.000 0.258 187 Q C -0.725 175.254 176.000 -0.035 0.000 0.957 187 Q CA -0.106 55.714 55.803 0.028 0.000 0.919 187 Q CB 1.547 30.289 28.738 0.006 0.000 1.185 187 Q HN 0.419 nan 8.270 nan 0.000 0.408 188 V N 1.634 121.506 119.914 -0.070 0.000 2.384 188 V HA 0.725 4.845 4.120 -0.000 0.000 0.287 188 V C -0.314 175.661 176.094 -0.197 0.000 1.020 188 V CA -0.775 61.398 62.300 -0.213 0.000 0.850 188 V CB 1.421 33.182 31.823 -0.103 0.000 0.987 188 V HN 0.814 nan 8.190 nan 0.000 0.436 189 A N 4.050 126.699 122.820 -0.286 0.000 2.386 189 A HA 1.035 5.355 4.320 -0.000 0.000 0.311 189 A C -0.330 176.991 177.584 -0.437 0.000 1.068 189 A CA -0.202 51.666 52.037 -0.281 0.000 0.743 189 A CB 1.872 20.753 19.000 -0.198 0.000 1.258 189 A HN 1.516 nan 8.150 nan 0.000 0.429 190 A N 0.840 123.322 122.820 -0.564 0.000 2.594 190 A HA 0.733 5.052 4.320 -0.000 0.000 0.295 190 A C -1.505 175.713 177.584 -0.610 0.000 1.071 190 A CA -0.454 51.066 52.037 -0.861 0.000 0.685 190 A CB 1.440 19.195 19.000 -2.074 0.000 1.285 190 A HN 1.448 nan 8.150 nan 0.000 0.405 191 V N 1.982 121.580 119.914 -0.525 0.000 2.483 191 V HA 0.478 4.598 4.120 -0.000 0.000 0.297 191 V C -0.608 175.248 176.094 -0.396 0.000 1.027 191 V CA -0.282 61.797 62.300 -0.369 0.000 0.855 191 V CB 1.289 32.962 31.823 -0.250 0.000 0.995 191 V HN 0.731 nan 8.190 nan 0.000 0.424 192 L N 4.698 125.665 121.223 -0.428 0.000 2.317 192 L HA 0.696 5.036 4.340 -0.000 0.000 0.281 192 L C -0.228 176.372 176.870 -0.451 0.000 1.024 192 L CA -0.622 53.913 54.840 -0.508 0.000 0.810 192 L CB 1.588 43.301 42.059 -0.575 0.000 1.240 192 L HN 0.530 nan 8.230 nan 0.000 0.427 193 K N 4.135 124.216 120.400 -0.532 0.000 2.468 193 K HA 0.733 5.053 4.320 -0.000 0.000 0.252 193 K C -1.359 175.101 176.600 -0.234 0.000 0.932 193 K CA -0.541 55.586 56.287 -0.267 0.000 0.794 193 K CB 3.055 35.406 32.500 -0.247 0.000 1.241 193 K HN 0.440 nan 8.250 nan 0.000 0.428 194 I N 1.738 122.332 120.570 0.041 0.000 2.647 194 I HA 0.307 4.477 4.170 -0.000 0.000 0.295 194 I C -1.015 175.204 176.117 0.171 0.000 1.078 194 I CA -0.740 60.660 61.300 0.167 0.000 1.048 194 I CB 2.450 40.614 38.000 0.274 0.000 1.239 194 I HN 0.520 nan 8.210 nan 0.000 0.421 195 Q N 4.768 124.695 119.800 0.211 0.000 2.289 195 Q HA 0.691 5.031 4.340 -0.000 0.000 0.270 195 Q C -2.164 174.007 176.000 0.285 0.000 1.038 195 Q CA -0.558 55.372 55.803 0.212 0.000 0.812 195 Q CB 2.953 31.793 28.738 0.171 0.000 1.300 195 Q HN 0.514 nan 8.270 nan 0.000 0.427 196 V N 3.262 123.351 119.914 0.290 0.000 2.709 196 V HA 0.455 4.575 4.120 -0.000 0.000 0.308 196 V C -1.055 175.292 176.094 0.421 0.000 1.062 196 V CA -0.685 61.830 62.300 0.360 0.000 0.901 196 V CB 1.987 33.989 31.823 0.298 0.000 1.003 196 V HN 0.823 nan 8.190 nan 0.000 0.425 197 H N 3.696 122.995 119.070 0.381 0.000 2.658 197 H HA 0.507 5.063 4.556 -0.000 0.000 0.337 197 H C -2.165 173.507 175.328 0.572 0.000 1.009 197 H CA -0.525 55.763 56.048 0.400 0.000 1.231 197 H CB 1.716 31.673 29.762 0.325 0.000 1.508 197 H HN 0.726 nan 8.280 nan 0.000 0.517 198 Y N 6.317 126.780 120.300 0.271 0.000 2.350 198 Y HA 0.220 4.770 4.550 -0.000 0.000 0.338 198 Y C -1.286 174.679 175.900 0.109 0.000 0.961 198 Y CA -0.725 57.474 58.100 0.165 0.000 1.100 198 Y CB 0.780 39.317 38.460 0.128 0.000 1.179 198 Y HN 0.677 nan 8.280 nan 0.000 0.454 199 Y N 2.487 122.396 120.300 -0.652 0.000 2.750 199 Y HA 0.392 4.942 4.550 -0.000 0.000 0.247 199 Y C -0.439 175.147 175.900 -0.524 0.000 1.098 199 Y CA -0.923 56.920 58.100 -0.428 0.000 1.120 199 Y CB -0.280 37.975 38.460 -0.340 0.000 1.210 199 Y HN 0.541 nan 8.280 nan 0.000 0.601 200 E N 2.726 122.364 120.200 -0.938 0.000 2.220 200 E HA 0.023 4.373 4.350 -0.000 0.000 0.272 200 E C -0.303 176.087 176.600 -0.350 0.000 1.099 200 E CA 0.131 56.036 56.400 -0.825 0.000 0.907 200 E CB 0.105 29.481 29.700 -0.540 0.000 1.022 200 E HN 0.417 nan 8.360 nan 0.000 0.428 201 D N 3.032 123.228 120.400 -0.340 0.000 2.701 201 D HA -0.197 4.443 4.640 -0.000 0.000 0.235 201 D C -0.098 176.187 176.300 -0.026 0.000 1.155 201 D CA 1.473 55.390 54.000 -0.138 0.000 0.649 201 D CB -1.112 39.631 40.800 -0.094 0.000 1.050 201 D HN 0.718 nan 8.370 nan 0.000 0.425 202 G N -0.279 108.521 108.800 0.000 0.000 2.325 202 G HA2 0.404 4.364 3.960 -0.000 0.000 0.295 202 G HA3 0.404 4.364 3.960 -0.000 0.000 0.295 202 G C -1.699 173.291 174.900 0.150 0.000 1.274 202 G CA -0.417 44.735 45.100 0.087 0.000 0.857 202 G HN 0.205 nan 8.290 nan 0.000 0.499 203 N N -0.627 118.191 118.700 0.196 0.000 2.629 203 N HA 0.521 5.261 4.740 -0.000 0.000 0.277 203 N C -1.601 174.077 175.510 0.280 0.000 1.188 203 N CA -0.301 52.925 53.050 0.293 0.000 0.835 203 N CB 1.818 40.440 38.487 0.226 0.000 1.420 203 N HN 0.550 nan 8.380 nan 0.000 0.542 204 V N 3.350 123.487 119.914 0.372 0.000 2.588 204 V HA 0.558 4.678 4.120 -0.000 0.000 0.304 204 V C -0.554 175.753 176.094 0.355 0.000 1.042 204 V CA -0.551 61.924 62.300 0.292 0.000 0.877 204 V CB 1.797 33.770 31.823 0.252 0.000 0.996 204 V HN 0.574 nan 8.190 nan 0.000 0.425 205 Q N 3.266 123.208 119.800 0.237 0.000 2.331 205 Q HA 0.558 4.898 4.340 -0.000 0.000 0.272 205 Q C -1.448 174.645 176.000 0.155 0.000 1.062 205 Q CA -0.938 55.001 55.803 0.227 0.000 0.806 205 Q CB 3.223 32.051 28.738 0.150 0.000 1.312 205 Q HN 0.602 nan 8.270 nan 0.000 0.431 206 L N 2.685 124.014 121.223 0.177 0.000 2.276 206 L HA 0.483 4.823 4.340 -0.000 0.000 0.286 206 L C -1.356 175.595 176.870 0.136 0.000 1.061 206 L CA -0.248 54.675 54.840 0.139 0.000 0.807 206 L CB 1.342 43.513 42.059 0.186 0.000 1.177 206 L HN 0.419 nan 8.230 nan 0.000 0.429 207 V N 4.770 124.743 119.914 0.099 0.000 2.483 207 V HA 0.708 4.828 4.120 -0.000 0.000 0.297 207 V C -0.333 175.825 176.094 0.107 0.000 1.027 207 V CA -0.302 62.058 62.300 0.100 0.000 0.855 207 V CB 1.510 33.375 31.823 0.070 0.000 0.995 207 V HN 0.876 nan 8.190 nan 0.000 0.424 208 S N 3.578 119.364 115.700 0.144 0.000 2.556 208 S HA 0.887 5.357 4.470 -0.000 0.000 0.271 208 S C -1.343 173.395 174.600 0.230 0.000 1.135 208 S CA -0.508 57.793 58.200 0.169 0.000 0.858 208 S CB 1.671 64.989 63.200 0.197 0.000 1.114 208 S HN 1.226 nan 8.310 nan 0.000 0.468 209 H N 0.420 119.529 119.070 0.066 0.000 3.042 209 H HA 0.724 5.280 4.556 -0.000 0.000 0.346 209 H C -1.395 173.828 175.328 -0.174 0.000 1.294 209 H CA -0.881 55.119 56.048 -0.081 0.000 1.141 209 H CB 1.258 30.942 29.762 -0.131 0.000 1.872 209 H HN 0.606 nan 8.280 nan 0.000 0.541 210 K N 1.666 121.833 120.400 -0.389 0.000 2.468 210 K HA 0.288 4.608 4.320 -0.000 0.000 0.252 210 K C -1.606 174.817 176.600 -0.295 0.000 0.932 210 K CA -0.845 55.182 56.287 -0.433 0.000 0.794 210 K CB 1.714 33.822 32.500 -0.654 0.000 1.241 210 K HN 0.716 nan 8.250 nan 0.000 0.428 211 D N 4.028 124.310 120.400 -0.197 0.000 2.177 211 D HA 0.318 4.958 4.640 -0.000 0.000 0.247 211 D C -0.052 176.118 176.300 -0.217 0.000 1.063 211 D CA -0.205 53.683 54.000 -0.186 0.000 0.867 211 D CB 1.142 41.879 40.800 -0.105 0.000 1.168 211 D HN 0.335 nan 8.370 nan 0.000 0.445 212 I N 1.469 121.862 120.570 -0.295 0.000 2.441 212 I HA 0.286 4.456 4.170 -0.000 0.000 0.295 212 I C 0.001 175.994 176.117 -0.206 0.000 0.994 212 I CA -0.581 60.569 61.300 -0.250 0.000 1.144 212 I CB 1.670 39.443 38.000 -0.378 0.000 1.314 212 I HN 0.267 nan 8.210 nan 0.000 0.445 213 Q N 4.386 124.123 119.800 -0.105 0.000 2.304 213 Q HA 0.507 4.847 4.340 -0.000 0.000 0.270 213 Q C -1.845 174.144 176.000 -0.018 0.000 1.035 213 Q CA -0.365 55.393 55.803 -0.075 0.000 0.781 213 Q CB 2.491 31.192 28.738 -0.061 0.000 1.261 213 Q HN 0.689 nan 8.270 nan 0.000 0.444 214 D N 0.487 120.885 120.400 -0.004 0.000 2.851 214 D HA 0.530 5.170 4.640 -0.000 0.000 0.339 214 D C -1.749 174.579 176.300 0.047 0.000 1.347 214 D CA 0.012 54.039 54.000 0.044 0.000 0.888 214 D CB 1.996 42.857 40.800 0.102 0.000 1.431 214 D HN 0.544 nan 8.370 nan 0.000 0.509 215 S N -0.757 114.992 115.700 0.082 0.000 2.537 215 S HA 0.759 5.229 4.470 -0.000 0.000 0.270 215 S C -1.065 173.620 174.600 0.143 0.000 1.142 215 S CA -0.650 57.611 58.200 0.101 0.000 0.870 215 S CB 1.148 64.394 63.200 0.077 0.000 1.112 215 S HN 0.796 nan 8.310 nan 0.000 0.466 216 V N -0.884 119.145 119.914 0.193 0.000 3.007 216 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 216 V C -0.736 175.485 176.094 0.212 0.000 1.120 216 V CA -1.110 61.326 62.300 0.226 0.000 0.980 216 V CB 1.695 33.728 31.823 0.349 0.000 1.033 216 V HN 0.925 nan 8.190 nan 0.000 0.429 217 Q N 1.224 121.122 119.800 0.163 0.000 2.337 217 Q HA 0.419 4.759 4.340 -0.000 0.000 0.270 217 Q C -0.392 175.703 176.000 0.159 0.000 1.002 217 Q CA 0.174 56.056 55.803 0.132 0.000 0.888 217 Q CB 2.012 30.803 28.738 0.089 0.000 1.222 217 Q HN 0.774 nan 8.270 nan 0.000 0.400 218 V N 2.115 122.121 119.914 0.154 0.000 2.547 218 V HA 0.538 4.658 4.120 -0.000 0.000 0.299 218 V C -0.158 176.026 176.094 0.149 0.000 1.040 218 V CA 0.180 62.587 62.300 0.179 0.000 0.913 218 V CB 1.925 33.865 31.823 0.194 0.000 0.992 218 V HN 0.922 nan 8.190 nan 0.000 0.449 219 S N 2.838 118.638 115.700 0.165 0.000 4.019 219 S HA 0.348 4.818 4.470 -0.000 0.000 0.199 219 S C 0.094 174.779 174.600 0.141 0.000 1.177 219 S CA 0.293 58.560 58.200 0.112 0.000 1.478 219 S CB 0.732 63.946 63.200 0.024 0.000 1.580 219 S HN 0.916 nan 8.310 nan 0.000 0.766 220 S N 2.019 117.703 115.700 -0.026 0.000 2.603 220 S HA 0.123 4.593 4.470 -0.000 0.000 0.268 220 S C 0.943 175.223 174.600 -0.534 0.000 1.317 220 S CA 0.129 58.241 58.200 -0.146 0.000 1.012 220 S CB 0.271 63.378 63.200 -0.155 0.000 0.926 220 S HN 0.605 nan 8.310 nan 0.000 0.539 221 D N 3.199 123.096 120.400 -0.838 0.000 2.106 221 D HA -0.164 4.476 4.640 -0.000 0.000 0.191 221 D C 1.936 177.644 176.300 -0.987 0.000 0.997 221 D CA 1.744 54.756 54.000 -1.647 0.000 0.834 221 D CB -1.063 38.974 40.800 -1.272 0.000 0.956 221 D HN 0.343 nan 8.370 nan 0.000 0.448 222 V N 0.613 120.184 119.914 -0.572 0.000 2.343 222 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 222 V C 2.770 178.655 176.094 -0.348 0.000 1.051 222 V CA 2.016 64.083 62.300 -0.388 0.000 1.036 222 V CB -0.832 30.840 31.823 -0.253 0.000 0.654 222 V HN 0.185 nan 8.190 nan 0.000 0.451 223 Q N 0.196 119.807 119.800 -0.314 0.000 2.167 223 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 223 Q C 2.146 177.975 176.000 -0.284 0.000 0.970 223 Q CA 2.286 57.950 55.803 -0.233 0.000 0.855 223 Q CB -0.576 28.067 28.738 -0.157 0.000 0.911 223 Q HN 0.667 nan 8.270 nan 0.000 0.438 224 T N 0.137 114.440 114.554 -0.418 0.000 2.737 224 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 224 T C 1.772 176.008 174.700 -0.773 0.000 1.038 224 T CA 1.258 63.034 62.100 -0.541 0.000 1.144 224 T CB -0.671 67.887 68.868 -0.517 0.000 0.866 224 T HN 0.439 nan 8.240 nan 0.000 0.434 225 A N 2.151 124.555 122.820 -0.693 0.000 1.903 225 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 225 A C 2.253 179.648 177.584 -0.315 0.000 1.191 225 A CA 2.039 53.771 52.037 -0.508 0.000 0.638 225 A CB -0.594 18.187 19.000 -0.364 0.000 0.823 225 A HN 0.503 nan 8.150 nan 0.000 0.451 226 K N -0.713 119.533 120.400 -0.255 0.000 2.057 226 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 226 K C 2.035 178.564 176.600 -0.117 0.000 1.049 226 K CA 1.392 57.586 56.287 -0.154 0.000 0.931 226 K CB -0.170 32.255 32.500 -0.124 0.000 0.714 226 K HN 0.448 nan 8.250 nan 0.000 0.440 227 E N 0.525 120.650 120.200 -0.126 0.000 2.058 227 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 227 E C 2.009 178.670 176.600 0.102 0.000 0.997 227 E CA 1.299 57.692 56.400 -0.011 0.000 0.801 227 E CB -0.332 29.376 29.700 0.014 0.000 0.746 227 E HN 0.376 nan 8.360 nan 0.000 0.450 228 F N 0.261 120.065 119.950 -0.242 0.000 2.075 228 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 228 F C 2.445 178.039 175.800 -0.343 0.000 1.113 228 F CA 0.115 57.876 58.000 -0.398 0.000 1.218 228 F CB -0.199 38.277 39.000 -0.874 0.000 0.984 228 F HN 0.018 nan 8.300 nan 0.000 0.472 229 I N 0.717 121.205 120.570 -0.136 0.000 2.361 229 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 229 I C 2.205 178.127 176.117 -0.325 0.000 1.133 229 I CA 1.448 62.560 61.300 -0.314 0.000 1.413 229 I CB -0.610 37.254 38.000 -0.226 0.000 1.073 229 I HN -0.051 nan 8.210 nan 0.000 0.424 230 K N 0.570 120.876 120.400 -0.157 0.000 2.057 230 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 230 K C 2.003 178.540 176.600 -0.106 0.000 1.050 230 K CA 1.289 57.517 56.287 -0.099 0.000 0.935 230 K CB -0.047 32.436 32.500 -0.029 0.000 0.715 230 K HN 0.095 nan 8.250 nan 0.000 0.439 231 I N 1.262 121.776 120.570 -0.093 0.000 2.179 231 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 231 I C 2.244 178.188 176.117 -0.289 0.000 1.088 231 I CA 1.464 62.714 61.300 -0.083 0.000 1.357 231 I CB -0.886 37.127 38.000 0.022 0.000 1.051 231 I HN 0.233 nan 8.210 nan 0.000 0.409 232 I N 0.635 120.825 120.570 -0.634 0.000 2.208 232 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 232 I C 2.630 178.498 176.117 -0.415 0.000 1.097 232 I CA 1.543 62.253 61.300 -0.983 0.000 1.363 232 I CB -0.377 36.915 38.000 -1.180 0.000 1.051 232 I HN 0.336 nan 8.210 nan 0.000 0.413 233 E N 1.209 121.157 120.200 -0.419 0.000 2.051 233 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 233 E C 1.937 178.573 176.600 0.059 0.000 0.991 233 E CA 1.430 57.749 56.400 -0.134 0.000 0.799 233 E CB 0.065 29.725 29.700 -0.068 0.000 0.748 233 E HN 0.417 nan 8.360 nan 0.000 0.449 234 N N 0.577 119.300 118.700 0.040 0.000 2.120 234 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 234 N C 1.604 177.216 175.510 0.170 0.000 1.024 234 N CA 1.405 54.516 53.050 0.102 0.000 0.852 234 N CB -0.503 38.033 38.487 0.082 0.000 1.003 234 N HN 0.278 nan 8.380 nan 0.000 0.424 235 A N 1.389 124.340 122.820 0.219 0.000 1.873 235 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 235 A C 2.065 179.903 177.584 0.423 0.000 1.186 235 A CA 1.297 53.543 52.037 0.349 0.000 0.616 235 A CB -0.479 18.872 19.000 0.584 0.000 0.823 235 A HN 0.318 nan 8.150 nan 0.000 0.442 236 E N -0.074 120.410 120.200 0.472 0.000 2.106 236 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 236 E C 1.698 178.532 176.600 0.392 0.000 0.984 236 E CA 1.056 57.802 56.400 0.577 0.000 0.806 236 E CB -0.228 29.838 29.700 0.609 0.000 0.750 236 E HN 0.510 nan 8.360 nan 0.000 0.458 237 N N 1.147 120.004 118.700 0.262 0.000 2.142 237 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 237 N C 1.697 177.319 175.510 0.187 0.000 1.023 237 N CA 0.907 54.063 53.050 0.178 0.000 0.852 237 N CB -0.220 38.352 38.487 0.142 0.000 0.998 237 N HN 0.282 nan 8.380 nan 0.000 0.424 238 E N -0.396 119.935 120.200 0.220 0.000 2.085 238 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 238 E C 1.786 178.546 176.600 0.266 0.000 0.994 238 E CA 0.926 57.450 56.400 0.207 0.000 0.801 238 E CB -0.155 29.666 29.700 0.200 0.000 0.743 238 E HN 0.361 nan 8.360 nan 0.000 0.453 239 Y N 1.478 121.896 120.300 0.198 0.000 2.133 239 Y HA -0.193 4.357 4.550 -0.000 0.000 0.287 239 Y C 2.105 178.136 175.900 0.218 0.000 1.134 239 Y CA 2.100 60.329 58.100 0.215 0.000 1.133 239 Y CB -0.535 38.107 38.460 0.305 0.000 0.987 239 Y HN 0.093 nan 8.280 nan 0.000 0.502 240 Q N -0.875 119.005 119.800 0.133 0.000 2.096 240 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 240 Q C 2.160 178.162 176.000 0.003 0.000 0.982 240 Q CA 2.445 58.241 55.803 -0.013 0.000 0.850 240 Q CB -0.375 28.368 28.738 0.009 0.000 0.901 240 Q HN 0.411 nan 8.270 nan 0.000 0.422 241 T N 0.672 115.260 114.554 0.058 0.000 2.746 241 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 241 T C 1.886 176.622 174.700 0.059 0.000 1.039 241 T CA 1.259 63.391 62.100 0.053 0.000 1.142 241 T CB -0.328 68.580 68.868 0.067 0.000 0.866 241 T HN 0.427 nan 8.240 nan 0.000 0.444 242 A N 0.848 123.719 122.820 0.086 0.000 1.933 242 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 242 A C 2.266 179.889 177.584 0.065 0.000 1.175 242 A CA 1.109 53.200 52.037 0.090 0.000 0.628 242 A CB -0.727 18.359 19.000 0.142 0.000 0.814 242 A HN 0.529 nan 8.150 nan 0.000 0.444 243 I N -0.457 120.125 120.570 0.019 0.000 2.179 243 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 243 I C 2.693 178.914 176.117 0.172 0.000 1.088 243 I CA 1.429 62.757 61.300 0.046 0.000 1.357 243 I CB -0.271 37.695 38.000 -0.057 0.000 1.051 243 I HN 0.227 nan 8.210 nan 0.000 0.409 244 S N 0.284 116.044 115.700 0.101 0.000 2.370 244 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 244 S C 1.839 176.507 174.600 0.113 0.000 1.033 244 S CA 1.429 59.683 58.200 0.090 0.000 1.011 244 S CB -0.319 62.888 63.200 0.012 0.000 0.852 244 S HN 0.469 nan 8.310 nan 0.000 0.457 245 E N 1.013 121.263 120.200 0.082 0.000 2.153 245 E HA -0.101 4.248 4.350 -0.000 0.000 0.194 245 E C 1.747 178.389 176.600 0.070 0.000 0.988 245 E CA 0.800 57.241 56.400 0.068 0.000 0.811 245 E CB -0.156 29.576 29.700 0.054 0.000 0.746 245 E HN 0.365 nan 8.360 nan 0.000 0.466 246 N N 0.219 118.961 118.700 0.070 0.000 2.171 246 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 246 N C 1.556 177.062 175.510 -0.006 0.000 1.021 246 N CA 0.958 54.016 53.050 0.014 0.000 0.854 246 N CB -0.402 38.066 38.487 -0.031 0.000 0.994 246 N HN 0.236 nan 8.380 nan 0.000 0.426 247 Y N 1.334 121.626 120.300 -0.013 0.000 2.165 247 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 247 Y C 2.733 178.623 175.900 -0.017 0.000 1.155 247 Y CA 1.637 59.723 58.100 -0.024 0.000 1.164 247 Y CB -0.178 38.259 38.460 -0.038 0.000 0.978 247 Y HN 0.097 nan 8.280 nan 0.000 0.513 248 Q N -0.359 119.530 119.800 0.150 0.000 2.079 248 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 248 Q C 2.112 178.151 176.000 0.064 0.000 0.974 248 Q CA 2.350 58.206 55.803 0.088 0.000 0.840 248 Q CB -0.434 28.342 28.738 0.063 0.000 0.898 248 Q HN 0.336 nan 8.270 nan 0.000 0.430 249 T N 0.288 114.872 114.554 0.051 0.000 2.777 249 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 249 T C 1.693 176.415 174.700 0.037 0.000 1.040 249 T CA 1.530 63.652 62.100 0.037 0.000 1.141 249 T CB -0.177 68.707 68.868 0.026 0.000 0.868 249 T HN 0.293 nan 8.240 nan 0.000 0.444 250 M N 1.016 120.627 119.600 0.018 0.000 2.159 250 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 250 M C 2.548 178.895 176.300 0.078 0.000 1.063 250 M CA 1.234 56.544 55.300 0.017 0.000 1.110 250 M CB -0.337 32.223 32.600 -0.067 0.000 1.374 250 M HN 0.161 nan 8.290 nan 0.000 0.411 251 S N 0.113 115.858 115.700 0.075 0.000 2.362 251 S HA -0.090 4.380 4.470 -0.000 0.000 0.221 251 S C 1.303 175.991 174.600 0.147 0.000 1.032 251 S CA 1.077 59.344 58.200 0.111 0.000 0.973 251 S CB -0.221 63.023 63.200 0.073 0.000 0.849 251 S HN 0.425 nan 8.310 nan 0.000 0.465 252 D N 0.331 120.788 120.400 0.095 0.000 2.333 252 D HA 0.131 4.770 4.640 -0.000 0.000 0.208 252 D C 1.403 177.740 176.300 0.062 0.000 0.984 252 D CA 0.812 54.856 54.000 0.074 0.000 0.873 252 D CB 0.160 40.991 40.800 0.051 0.000 0.935 252 D HN 0.330 nan 8.370 nan 0.000 0.521 253 T N -1.130 113.463 114.554 0.065 0.000 3.330 253 T HA 0.022 4.372 4.350 -0.000 0.000 0.240 253 T C 1.895 176.623 174.700 0.047 0.000 0.988 253 T CA 0.456 62.582 62.100 0.043 0.000 1.253 253 T CB -0.252 68.635 68.868 0.032 0.000 1.163 253 T HN -0.089 nan 8.240 nan 0.000 0.382 254 T N 2.601 117.194 114.554 0.064 0.000 2.701 254 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 254 T C 1.629 176.389 174.700 0.101 0.000 1.040 254 T CA 1.183 63.322 62.100 0.066 0.000 1.147 254 T CB -0.504 68.401 68.868 0.062 0.000 0.865 254 T HN 0.226 nan 8.240 nan 0.000 0.426 255 F N 2.281 122.227 119.950 -0.006 0.000 2.102 255 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 255 F C 2.183 177.983 175.800 0.000 0.000 1.105 255 F CA 1.199 59.197 58.000 -0.003 0.000 1.239 255 F CB -0.297 38.702 39.000 -0.001 0.000 0.991 255 F HN -0.040 nan 8.300 nan 0.000 0.474 256 K N 0.023 120.377 120.400 -0.077 0.000 2.063 256 K HA -0.163 4.156 4.320 -0.000 0.000 0.208 256 K C 2.201 178.701 176.600 -0.166 0.000 1.048 256 K CA 1.337 57.523 56.287 -0.168 0.000 0.928 256 K CB -0.562 31.919 32.500 -0.032 0.000 0.713 256 K HN 0.362 nan 8.250 nan 0.000 0.442 257 A N 0.978 123.742 122.820 -0.092 0.000 2.066 257 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 257 A C 2.000 179.531 177.584 -0.090 0.000 1.157 257 A CA 0.821 52.816 52.037 -0.071 0.000 0.670 257 A CB -0.342 18.639 19.000 -0.032 0.000 0.804 257 A HN 0.139 nan 8.150 nan 0.000 0.453 258 L N -1.609 119.540 121.223 -0.123 0.000 2.072 258 L HA 0.024 4.364 4.340 -0.000 0.000 0.205 258 L C 1.497 178.287 176.870 -0.133 0.000 1.079 258 L CA 0.934 55.710 54.840 -0.106 0.000 0.752 258 L CB -0.044 41.964 42.059 -0.084 0.000 0.906 258 L HN 0.388 nan 8.230 nan 0.000 0.436 259 R N -0.476 119.891 120.500 -0.220 0.000 2.566 259 R HA 0.333 4.673 4.340 -0.000 0.000 0.271 259 R C -0.825 175.358 176.300 -0.196 0.000 1.071 259 R CA -0.698 55.295 56.100 -0.179 0.000 0.915 259 R CB 1.573 31.775 30.300 -0.163 0.000 1.228 259 R HN -0.009 nan 8.270 nan 0.000 0.449 260 R N 2.067 122.494 120.500 -0.122 0.000 2.694 260 R HA 0.012 4.352 4.340 -0.000 0.000 0.268 260 R C 0.936 177.182 176.300 -0.090 0.000 1.061 260 R CA 0.089 56.129 56.100 -0.099 0.000 1.133 260 R CB 0.671 30.931 30.300 -0.067 0.000 1.020 260 R HN 0.664 nan 8.270 nan 0.000 0.475 261 Q N 0.617 120.376 119.800 -0.069 0.000 2.079 261 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 261 Q C 0.278 176.265 176.000 -0.021 0.000 0.974 261 Q CA 1.071 56.852 55.803 -0.037 0.000 0.840 261 Q CB 0.165 28.893 28.738 -0.018 0.000 0.898 261 Q HN 0.418 nan 8.270 nan 0.000 0.430 262 L N -0.317 120.891 121.223 -0.026 0.000 2.415 262 L HA 0.442 4.782 4.340 -0.000 0.000 0.256 262 L C -2.449 174.401 176.870 -0.034 0.000 1.010 262 L CA -2.518 52.309 54.840 -0.022 0.000 0.826 262 L CB 2.108 44.159 42.059 -0.014 0.000 1.405 262 L HN -0.139 nan 8.230 nan 0.000 0.410 263 P HA -0.007 nan 4.420 nan 0.000 0.272 263 P C 0.916 178.191 177.300 -0.042 0.000 1.254 263 P CA -0.459 62.611 63.100 -0.051 0.000 0.795 263 P CB 0.429 32.087 31.700 -0.069 0.000 1.022 264 V N -1.870 118.018 119.914 -0.042 0.000 2.568 264 V HA -0.227 3.893 4.120 -0.000 0.000 0.253 264 V C 1.787 177.862 176.094 -0.031 0.000 1.072 264 V CA 2.399 64.679 62.300 -0.034 0.000 1.084 264 V CB -2.557 29.246 31.823 -0.034 0.000 0.676 264 V HN 0.691 nan 8.190 nan 0.000 0.469 265 T N -2.466 112.066 114.554 -0.037 0.000 3.051 265 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 265 T C 1.296 175.981 174.700 -0.025 0.000 1.127 265 T CA 0.890 62.970 62.100 -0.033 0.000 1.107 265 T CB -0.630 68.214 68.868 -0.041 0.000 0.898 265 T HN 0.620 nan 8.240 nan 0.000 0.517 266 R N 0.127 120.612 120.500 -0.024 0.000 3.863 266 R HA -0.134 4.206 4.340 -0.000 0.000 0.313 266 R C -0.048 176.245 176.300 -0.012 0.000 1.202 266 R CA 1.040 57.130 56.100 -0.016 0.000 0.852 266 R CB -2.630 27.663 30.300 -0.012 0.000 1.292 266 R HN 0.573 nan 8.270 nan 0.000 0.519 267 T N -0.570 113.973 114.554 -0.017 0.000 2.906 267 T HA 0.401 4.750 4.350 -0.000 0.000 0.295 267 T C -0.375 174.316 174.700 -0.015 0.000 1.075 267 T CA -0.889 61.205 62.100 -0.010 0.000 1.005 267 T CB 1.445 70.307 68.868 -0.011 0.000 1.136 267 T HN 0.088 nan 8.240 nan 0.000 0.498 268 K N 1.979 122.382 120.400 0.005 0.000 2.344 268 K HA 0.242 4.562 4.320 -0.000 0.000 0.260 268 K C 0.325 176.906 176.600 -0.031 0.000 0.988 268 K CA -0.148 56.147 56.287 0.013 0.000 0.909 268 K CB 0.345 32.885 32.500 0.066 0.000 0.968 268 K HN 0.514 nan 8.250 nan 0.000 0.505 269 I N 1.652 122.166 120.570 -0.094 0.000 2.648 269 I HA -0.127 4.042 4.170 -0.000 0.000 0.284 269 I C 0.653 176.637 176.117 -0.223 0.000 1.153 269 I CA 0.142 61.264 61.300 -0.297 0.000 1.426 269 I CB 0.252 37.829 38.000 -0.706 0.000 1.381 269 I HN 0.509 nan 8.210 nan 0.000 0.571 270 D N 6.046 126.333 120.400 -0.189 0.000 2.422 270 D HA 0.039 4.679 4.640 -0.000 0.000 0.227 270 D C 0.484 176.733 176.300 -0.085 0.000 1.190 270 D CA -0.170 53.792 54.000 -0.063 0.000 0.905 270 D CB 0.369 41.147 40.800 -0.037 0.000 1.034 270 D HN 0.329 nan 8.370 nan 0.000 0.507 271 W N 2.744 124.044 121.300 -0.001 0.000 2.402 271 W HA -0.097 4.563 4.660 -0.000 0.000 0.286 271 W C 1.797 178.316 176.519 -0.000 0.000 1.221 271 W CA 0.112 57.456 57.345 -0.000 0.000 1.257 271 W CB -0.156 29.304 29.460 0.000 0.000 1.120 271 W HN 0.390 nan 8.180 nan 0.000 0.551 272 N N 0.548 119.363 118.700 0.192 0.000 2.166 272 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 272 N C 1.541 177.088 175.510 0.062 0.000 1.019 272 N CA 1.483 54.600 53.050 0.112 0.000 0.856 272 N CB -0.785 37.750 38.487 0.079 0.000 0.993 272 N HN 0.226 nan 8.380 nan 0.000 0.426 273 K N 0.551 120.967 120.400 0.026 0.000 2.026 273 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 273 K C 1.896 178.481 176.600 -0.025 0.000 1.048 273 K CA 0.827 57.108 56.287 -0.011 0.000 0.929 273 K CB -0.230 32.246 32.500 -0.040 0.000 0.713 273 K HN -0.019 nan 8.250 nan 0.000 0.439 274 I N 1.243 121.780 120.570 -0.055 0.000 2.454 274 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 274 I C 1.581 177.701 176.117 0.004 0.000 1.156 274 I CA 1.203 62.455 61.300 -0.079 0.000 1.433 274 I CB 0.087 37.961 38.000 -0.210 0.000 1.082 274 I HN 0.201 nan 8.210 nan 0.000 0.432 275 L N -0.943 120.311 121.223 0.052 0.000 2.509 275 L HA 0.051 4.391 4.340 -0.000 0.000 0.222 275 L C 1.433 178.326 176.870 0.037 0.000 1.123 275 L CA -0.181 54.698 54.840 0.066 0.000 0.856 275 L CB -0.496 41.620 42.059 0.096 0.000 0.985 275 L HN 0.038 nan 8.230 nan 0.000 0.456 276 S N 0.000 115.713 115.700 0.022 0.000 2.498 276 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 276 S CA 0.000 58.208 58.200 0.013 0.000 1.107 276 S CB 0.000 63.202 63.200 0.004 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517