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_7 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 0.000 176.080 176.094 -0.023 0.000 1.182 8 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 8 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 9 S N 1.285 116.969 115.700 -0.025 0.000 2.632 9 S HA 0.368 4.839 4.470 0.002 0.000 0.267 9 S C 0.620 175.203 174.600 -0.028 0.000 1.276 9 S CA -0.151 58.035 58.200 -0.024 0.000 0.998 9 S CB 1.393 64.579 63.200 -0.023 0.000 0.953 9 S HN 0.704 nan 8.310 nan 0.000 0.547 10 D N 0.926 121.311 120.400 -0.024 0.000 2.149 10 D HA -0.081 4.560 4.640 0.002 0.000 0.198 10 D C 1.811 178.092 176.300 -0.031 0.000 0.990 10 D CA 1.523 55.507 54.000 -0.026 0.000 0.839 10 D CB -0.232 40.557 40.800 -0.019 0.000 0.948 10 D HN 0.785 nan 8.370 nan 0.000 0.460 11 E N 0.034 120.217 120.200 -0.029 0.000 2.077 11 E HA -0.196 4.155 4.350 0.002 0.000 0.193 11 E C 1.859 178.434 176.600 -0.043 0.000 0.989 11 E CA 0.918 57.299 56.400 -0.031 0.000 0.800 11 E CB 0.061 29.745 29.700 -0.027 0.000 0.746 11 E HN 0.160 nan 8.360 nan 0.000 0.452 12 E N 1.419 121.591 120.200 -0.046 0.000 2.107 12 E HA -0.135 4.217 4.350 0.002 0.000 0.191 12 E C 1.620 178.172 176.600 -0.080 0.000 0.982 12 E CA 1.213 57.578 56.400 -0.059 0.000 0.809 12 E CB 0.112 29.782 29.700 -0.051 0.000 0.756 12 E HN 0.059 nan 8.360 nan 0.000 0.459 13 K N -0.209 120.149 120.400 -0.070 0.000 2.026 13 K HA -0.096 4.225 4.320 0.002 0.000 0.208 13 K C 2.143 178.683 176.600 -0.101 0.000 1.048 13 K CA 1.392 57.629 56.287 -0.083 0.000 0.929 13 K CB -0.399 32.067 32.500 -0.057 0.000 0.713 13 K HN 0.085 nan 8.250 nan 0.000 0.439 14 V N 1.743 121.612 119.914 -0.076 0.000 2.667 14 V HA -0.183 3.938 4.120 0.002 0.000 0.252 14 V C 2.392 178.434 176.094 -0.086 0.000 1.065 14 V CA 1.323 63.578 62.300 -0.075 0.000 1.083 14 V CB -0.374 31.423 31.823 -0.043 0.000 0.692 14 V HN 0.270 nan 8.190 nan 0.000 0.468 15 R N -0.176 120.274 120.500 -0.084 0.000 2.081 15 R HA -0.131 4.210 4.340 0.002 0.000 0.235 15 R C 2.187 178.389 176.300 -0.164 0.000 1.131 15 R CA 2.209 58.257 56.100 -0.087 0.000 0.960 15 R CB -0.349 29.904 30.300 -0.078 0.000 0.856 15 R HN 0.536 nan 8.270 nan 0.000 0.436 16 I N 0.733 121.161 120.570 -0.236 0.000 2.252 16 I HA -0.218 3.953 4.170 0.002 0.000 0.245 16 I C 2.581 178.362 176.117 -0.561 0.000 1.102 16 I CA 1.158 62.186 61.300 -0.453 0.000 1.385 16 I CB -0.339 37.380 38.000 -0.470 0.000 1.064 16 I HN 0.293 nan 8.210 nan 0.000 0.414 17 A N 0.818 123.451 122.820 -0.312 0.000 1.877 17 A HA -0.197 4.124 4.320 0.002 0.000 0.216 17 A C 2.558 180.052 177.584 -0.150 0.000 1.186 17 A CA 1.953 53.880 52.037 -0.183 0.000 0.620 17 A CB -0.909 18.019 19.000 -0.120 0.000 0.822 17 A HN 0.423 nan 8.150 nan 0.000 0.443 18 A N -0.170 122.551 122.820 -0.166 0.000 1.883 18 A HA -0.208 4.113 4.320 0.002 0.000 0.217 18 A C 2.142 179.630 177.584 -0.159 0.000 1.186 18 A CA 2.173 54.101 52.037 -0.181 0.000 0.624 18 A CB -0.556 18.368 19.000 -0.126 0.000 0.822 18 A HN 0.585 nan 8.150 nan 0.000 0.444 19 K N -1.432 118.861 120.400 -0.179 0.000 2.020 19 K HA -0.203 4.119 4.320 0.002 0.000 0.212 19 K C 1.750 178.262 176.600 -0.147 0.000 1.050 19 K CA 1.975 58.124 56.287 -0.230 0.000 0.929 19 K CB -0.390 31.993 32.500 -0.195 0.000 0.714 19 K HN 0.314 nan 8.250 nan 0.000 0.443 20 F N 1.402 121.286 119.950 -0.110 0.000 2.069 20 F HA -0.183 4.346 4.527 0.002 0.000 0.298 20 F C 2.282 178.022 175.800 -0.101 0.000 1.113 20 F CA 0.966 58.929 58.000 -0.061 0.000 1.214 20 F CB -0.855 38.102 39.000 -0.071 0.000 0.978 20 F HN 0.045 nan 8.300 nan 0.000 0.474 21 I N -0.087 120.521 120.570 0.063 0.000 2.264 21 I HA -0.319 3.852 4.170 0.002 0.000 0.248 21 I C 2.355 178.477 176.117 0.009 0.000 1.111 21 I CA 1.965 63.232 61.300 -0.056 0.000 1.382 21 I CB -0.725 37.237 38.000 -0.063 0.000 1.060 21 I HN 0.228 nan 8.210 nan 0.000 0.418 22 T N -3.407 111.148 114.554 0.000 0.000 3.072 22 T HA -0.124 4.227 4.350 0.002 0.000 0.266 22 T C 1.168 175.983 174.700 0.192 0.000 1.127 22 T CA 0.971 63.138 62.100 0.112 0.000 1.107 22 T CB -0.581 68.249 68.868 -0.063 0.000 0.910 22 T HN 0.495 nan 8.240 nan 0.000 0.513 23 H N 0.590 119.784 119.070 0.207 0.000 2.505 23 H HA 0.649 5.206 4.556 0.002 0.000 0.286 23 H C 0.976 176.381 175.328 0.128 0.000 1.072 23 H CA -0.654 55.495 56.048 0.169 0.000 1.141 23 H CB 0.252 30.093 29.762 0.132 0.000 1.550 23 H HN 0.469 nan 8.280 nan 0.000 0.547 24 A N 2.973 125.932 122.820 0.231 0.000 2.546 24 A HA 0.113 4.434 4.320 0.002 0.000 0.243 24 A C -1.888 175.849 177.584 0.254 0.000 1.063 24 A CA -1.031 51.075 52.037 0.115 0.000 0.757 24 A CB 0.068 19.019 19.000 -0.081 0.000 0.991 24 A HN 0.174 nan 8.150 nan 0.000 0.503 25 P HA 0.238 nan 4.420 nan 0.000 0.273 25 P C -2.756 174.668 177.300 0.205 0.000 1.250 25 P CA -1.457 61.712 63.100 0.114 0.000 0.793 25 P CB -0.583 31.088 31.700 -0.048 0.000 1.011 26 P HA 0.087 nan 4.420 nan 0.000 0.268 26 P C 1.017 178.234 177.300 -0.140 0.000 1.204 26 P CA 1.108 64.339 63.100 0.219 0.000 0.768 26 P CB -0.172 31.770 31.700 0.403 0.000 0.842 27 G N 2.580 111.008 108.800 -0.619 0.000 2.184 27 G HA2 -0.289 3.672 3.960 0.002 0.000 0.264 27 G HA3 -0.289 3.672 3.960 0.002 0.000 0.264 27 G C 0.421 175.057 174.900 -0.439 0.000 0.975 27 G CA 0.075 44.376 45.100 -1.331 0.000 0.642 27 G HN 0.601 nan 8.290 nan 0.000 0.536 28 E N -1.116 118.996 120.200 -0.147 0.000 2.693 28 E HA 0.347 4.698 4.350 0.002 0.000 0.214 28 E C 1.286 177.860 176.600 -0.043 0.000 0.990 28 E CA -0.680 55.673 56.400 -0.078 0.000 1.047 28 E CB 0.193 29.844 29.700 -0.081 0.000 1.039 28 E HN 0.362 nan 8.360 nan 0.000 0.475 29 F N 2.391 122.251 119.950 -0.150 0.000 2.091 29 F HA -0.296 4.232 4.527 0.002 0.000 0.299 29 F C 1.623 177.364 175.800 -0.098 0.000 1.103 29 F CA 1.858 59.709 58.000 -0.247 0.000 1.228 29 F CB 0.089 38.870 39.000 -0.363 0.000 0.984 29 F HN 0.034 nan 8.300 nan 0.000 0.477 30 N N 0.482 119.212 118.700 0.050 0.000 2.120 30 N HA -0.148 4.593 4.740 0.002 0.000 0.188 30 N C 1.657 177.159 175.510 -0.015 0.000 1.024 30 N CA 1.585 54.657 53.050 0.037 0.000 0.852 30 N CB -0.521 38.012 38.487 0.077 0.000 1.003 30 N HN 0.332 nan 8.380 nan 0.000 0.424 31 E N 0.214 120.383 120.200 -0.051 0.000 2.077 31 E HA -0.045 4.307 4.350 0.002 0.000 0.193 31 E C 2.065 178.596 176.600 -0.115 0.000 0.989 31 E CA 0.472 56.834 56.400 -0.063 0.000 0.800 31 E CB -0.399 29.261 29.700 -0.066 0.000 0.746 31 E HN 0.059 nan 8.360 nan 0.000 0.452 32 V N 0.601 120.409 119.914 -0.177 0.000 2.358 32 V HA -0.207 3.914 4.120 0.002 0.000 0.246 32 V C 1.963 177.917 176.094 -0.233 0.000 1.047 32 V CA 1.656 63.826 62.300 -0.217 0.000 1.035 32 V CB -0.492 31.186 31.823 -0.243 0.000 0.658 32 V HN 0.235 nan 8.190 nan 0.000 0.452 33 F N 1.819 121.488 119.950 -0.468 0.000 2.095 33 F HA -0.210 4.318 4.527 0.002 0.000 0.298 33 F C 2.358 178.047 175.800 -0.184 0.000 1.104 33 F CA 2.046 59.806 58.000 -0.398 0.000 1.232 33 F CB -0.399 38.285 39.000 -0.527 0.000 0.987 33 F HN 0.177 nan 8.300 nan 0.000 0.475 34 N N 0.720 119.331 118.700 -0.150 0.000 2.120 34 N HA -0.173 4.568 4.740 0.002 0.000 0.188 34 N C 1.463 176.847 175.510 -0.210 0.000 1.024 34 N CA 1.569 54.514 53.050 -0.174 0.000 0.852 34 N CB -0.665 37.809 38.487 -0.022 0.000 1.003 34 N HN 0.353 nan 8.380 nan 0.000 0.424 35 D N 0.699 120.996 120.400 -0.172 0.000 2.106 35 D HA -0.108 4.533 4.640 0.002 0.000 0.191 35 D C 2.143 178.346 176.300 -0.161 0.000 0.997 35 D CA 0.730 54.642 54.000 -0.147 0.000 0.834 35 D CB -0.511 40.204 40.800 -0.142 0.000 0.956 35 D HN -0.000 nan 8.370 nan 0.000 0.448 36 V N 0.935 120.729 119.914 -0.200 0.000 2.343 36 V HA -0.228 3.893 4.120 0.002 0.000 0.247 36 V C 2.577 178.528 176.094 -0.238 0.000 1.051 36 V CA 1.689 63.893 62.300 -0.160 0.000 1.036 36 V CB -0.469 31.269 31.823 -0.142 0.000 0.654 36 V HN 0.174 nan 8.190 nan 0.000 0.451 37 R N -0.165 120.079 120.500 -0.426 0.000 2.081 37 R HA -0.134 4.208 4.340 0.002 0.000 0.235 37 R C 2.232 178.413 176.300 -0.199 0.000 1.131 37 R CA 1.623 57.488 56.100 -0.391 0.000 0.960 37 R CB -0.228 29.724 30.300 -0.579 0.000 0.856 37 R HN 0.467 nan 8.270 nan 0.000 0.436 38 L N 0.491 121.615 121.223 -0.165 0.000 2.109 38 L HA -0.126 4.215 4.340 0.002 0.000 0.207 38 L C 2.409 179.236 176.870 -0.072 0.000 1.086 38 L CA 0.761 55.543 54.840 -0.097 0.000 0.760 38 L CB -0.309 41.703 42.059 -0.079 0.000 0.910 38 L HN 0.234 nan 8.230 nan 0.000 0.437 39 L N -0.656 120.525 121.223 -0.071 0.000 2.056 39 L HA -0.227 4.114 4.340 0.002 0.000 0.207 39 L C 2.521 179.369 176.870 -0.037 0.000 1.078 39 L CA 0.845 55.662 54.840 -0.039 0.000 0.749 39 L CB -0.428 41.624 42.059 -0.012 0.000 0.901 39 L HN 0.213 nan 8.230 nan 0.000 0.433 40 L N 0.394 121.584 121.223 -0.055 0.000 2.093 40 L HA -0.142 4.199 4.340 0.002 0.000 0.208 40 L C 1.109 177.953 176.870 -0.044 0.000 1.085 40 L CA 1.225 56.034 54.840 -0.051 0.000 0.755 40 L CB -0.604 41.414 42.059 -0.069 0.000 0.904 40 L HN 0.449 nan 8.230 nan 0.000 0.435 41 N N 1.158 119.828 118.700 -0.051 0.000 2.725 41 N HA -0.274 4.467 4.740 0.002 0.000 0.251 41 N C -0.740 174.754 175.510 -0.026 0.000 1.031 41 N CA 0.910 53.937 53.050 -0.037 0.000 0.720 41 N CB -1.558 36.912 38.487 -0.028 0.000 0.930 41 N HN 0.609 nan 8.380 nan 0.000 0.543 42 N N 0.255 118.939 118.700 -0.027 0.000 2.969 42 N HA 0.135 4.877 4.740 0.002 0.000 0.230 42 N C -0.314 175.194 175.510 -0.003 0.000 1.397 42 N CA -0.387 52.655 53.050 -0.013 0.000 0.762 42 N CB 0.595 39.074 38.487 -0.014 0.000 1.495 42 N HN 0.001 nan 8.380 nan 0.000 0.583 43 D N 1.170 121.575 120.400 0.008 0.000 2.144 43 D HA -0.078 4.563 4.640 0.002 0.000 0.199 43 D C 1.199 177.527 176.300 0.046 0.000 0.984 43 D CA 1.246 55.265 54.000 0.033 0.000 0.834 43 D CB 0.263 41.088 40.800 0.041 0.000 0.955 43 D HN 0.628 nan 8.370 nan 0.000 0.465 44 N N 0.025 118.744 118.700 0.032 0.000 2.043 44 N HA -0.148 4.594 4.740 0.002 0.000 0.193 44 N C 1.739 177.268 175.510 0.032 0.000 1.037 44 N CA 0.499 53.569 53.050 0.033 0.000 0.851 44 N CB -0.137 38.364 38.487 0.023 0.000 1.027 44 N HN 0.021 nan 8.380 nan 0.000 0.422 45 L N 0.991 122.225 121.223 0.018 0.000 2.042 45 L HA -0.101 4.240 4.340 0.002 0.000 0.210 45 L C 1.958 178.837 176.870 0.015 0.000 1.076 45 L CA 1.368 56.214 54.840 0.010 0.000 0.749 45 L CB -0.706 41.350 42.059 -0.004 0.000 0.893 45 L HN 0.208 nan 8.230 nan 0.000 0.432 46 L N -0.476 120.759 121.223 0.021 0.000 2.046 46 L HA -0.187 4.155 4.340 0.002 0.000 0.208 46 L C 2.733 179.650 176.870 0.077 0.000 1.077 46 L CA 1.934 56.793 54.840 0.032 0.000 0.747 46 L CB -0.695 41.389 42.059 0.042 0.000 0.896 46 L HN 0.316 nan 8.230 nan 0.000 0.432 47 R N 0.021 120.586 120.500 0.109 0.000 2.083 47 R HA -0.196 4.145 4.340 0.002 0.000 0.237 47 R C 2.334 178.692 176.300 0.098 0.000 1.137 47 R CA 1.928 58.112 56.100 0.140 0.000 0.951 47 R CB -0.584 29.788 30.300 0.119 0.000 0.851 47 R HN 0.605 nan 8.270 nan 0.000 0.434 48 E N -0.956 119.283 120.200 0.065 0.000 2.299 48 E HA -0.039 4.312 4.350 0.002 0.000 0.193 48 E C 1.177 177.807 176.600 0.049 0.000 0.998 48 E CA 1.366 57.797 56.400 0.053 0.000 0.851 48 E CB 0.097 29.820 29.700 0.037 0.000 0.795 48 E HN 0.467 nan 8.360 nan 0.000 0.492 49 G N -0.148 108.675 108.800 0.038 0.000 2.944 49 G HA2 0.333 4.294 3.960 0.002 0.000 0.220 49 G HA3 0.333 4.294 3.960 0.002 0.000 0.220 49 G C 0.997 175.927 174.900 0.049 0.000 1.100 49 G CA 0.386 45.512 45.100 0.043 0.000 0.780 49 G HN 0.299 nan 8.290 nan 0.000 0.539 50 A N -0.001 122.786 122.820 -0.055 0.000 2.609 50 A HA 0.744 5.065 4.320 0.002 0.000 0.286 50 A C 1.940 179.211 177.584 -0.521 0.000 1.138 50 A CA 1.063 52.913 52.037 -0.312 0.000 0.960 50 A CB 0.067 18.901 19.000 -0.276 0.000 1.208 50 A HN 0.436 nan 8.150 nan 0.000 0.541 51 A N 0.929 123.637 122.820 -0.186 0.000 1.908 51 A HA -0.220 4.101 4.320 0.002 0.000 0.218 51 A C 2.001 179.475 177.584 -0.182 0.000 1.181 51 A CA 1.834 53.826 52.037 -0.075 0.000 0.627 51 A CB -1.037 18.021 19.000 0.098 0.000 0.818 51 A HN 0.866 nan 8.150 nan 0.000 0.445 52 H N -1.177 117.817 119.070 -0.127 0.000 2.456 52 H HA 0.105 4.662 4.556 0.002 0.000 0.296 52 H C 1.991 177.224 175.328 -0.157 0.000 1.079 52 H CA 1.324 57.307 56.048 -0.107 0.000 1.322 52 H CB -0.734 28.979 29.762 -0.082 0.000 1.388 52 H HN 0.408 nan 8.280 nan 0.000 0.538 53 A N 1.146 123.417 122.820 -0.916 0.000 1.972 53 A HA -0.067 4.254 4.320 0.002 0.000 0.219 53 A C 1.940 179.380 177.584 -0.240 0.000 1.169 53 A CA 1.093 52.756 52.037 -0.622 0.000 0.635 53 A CB -0.886 17.688 19.000 -0.711 0.000 0.810 53 A HN 0.285 nan 8.150 nan 0.000 0.446 54 F N 0.165 120.107 119.950 -0.014 0.000 2.128 54 F HA 0.035 4.563 4.527 0.002 0.000 0.295 54 F C 2.788 178.525 175.800 -0.105 0.000 1.100 54 F CA 0.588 58.590 58.000 0.004 0.000 1.260 54 F CB -1.091 37.905 39.000 -0.008 0.000 1.009 54 F HN 0.228 nan 8.300 nan 0.000 0.476 55 A N -0.270 122.429 122.820 -0.202 0.000 1.877 55 A HA -0.252 4.069 4.320 0.002 0.000 0.216 55 A C 2.243 179.796 177.584 -0.052 0.000 1.186 55 A CA 1.775 53.465 52.037 -0.578 0.000 0.620 55 A CB -1.072 17.573 19.000 -0.592 0.000 0.822 55 A HN 0.459 nan 8.150 nan 0.000 0.443 56 Q N -1.797 118.012 119.800 0.014 0.000 2.061 56 Q HA -0.267 4.074 4.340 0.002 0.000 0.204 56 Q C 1.976 178.043 176.000 0.113 0.000 0.984 56 Q CA 2.281 58.130 55.803 0.076 0.000 0.846 56 Q CB -0.375 28.422 28.738 0.099 0.000 0.902 56 Q HN 0.767 nan 8.270 nan 0.000 0.421 57 Y N 1.401 121.728 120.300 0.045 0.000 2.097 57 Y HA -0.289 4.263 4.550 0.002 0.000 0.282 57 Y C 1.961 177.898 175.900 0.062 0.000 1.152 57 Y CA 2.179 60.326 58.100 0.079 0.000 1.136 57 Y CB -0.334 38.219 38.460 0.155 0.000 0.975 57 Y HN 0.254 nan 8.280 nan 0.000 0.498 58 N N 0.123 118.917 118.700 0.157 0.000 2.069 58 N HA -0.219 4.523 4.740 0.002 0.000 0.191 58 N C 1.876 177.395 175.510 0.015 0.000 1.031 58 N CA 2.192 55.301 53.050 0.098 0.000 0.852 58 N CB -0.518 38.162 38.487 0.321 0.000 1.018 58 N HN 0.484 nan 8.380 nan 0.000 0.423 59 M N 0.239 119.877 119.600 0.063 0.000 2.229 59 M HA -0.088 4.393 4.480 0.002 0.000 0.264 59 M C 1.512 177.890 176.300 0.130 0.000 1.063 59 M CA 0.985 56.343 55.300 0.096 0.000 1.114 59 M CB -0.151 32.525 32.600 0.126 0.000 1.387 59 M HN 0.036 nan 8.290 nan 0.000 0.420 60 D N 0.132 120.530 120.400 -0.004 0.000 2.178 60 D HA -0.130 4.511 4.640 0.002 0.000 0.202 60 D C 1.708 177.865 176.300 -0.239 0.000 0.974 60 D CA 1.065 55.004 54.000 -0.102 0.000 0.841 60 D CB 0.222 40.953 40.800 -0.115 0.000 0.953 60 D HN 0.334 nan 8.370 nan 0.000 0.478 61 Q N -0.438 119.225 119.800 -0.228 0.000 2.319 61 Q HA 0.055 4.396 4.340 0.002 0.000 0.202 61 Q C 0.327 176.336 176.000 0.014 0.000 0.896 61 Q CA -0.254 55.407 55.803 -0.237 0.000 0.942 61 Q CB 0.267 28.770 28.738 -0.390 0.000 1.083 61 Q HN 0.451 nan 8.270 nan 0.000 0.510 62 F N 1.350 121.274 119.950 -0.044 0.000 3.027 62 F HA -0.239 4.289 4.527 0.002 0.000 0.276 62 F C -0.082 175.722 175.800 0.007 0.000 0.967 62 F CA -0.068 57.938 58.000 0.010 0.000 0.929 62 F CB -1.923 37.127 39.000 0.082 0.000 0.873 62 F HN -0.105 nan 8.300 nan 0.000 0.787 63 T N 2.893 117.518 114.554 0.119 0.000 2.778 63 T HA 0.042 4.394 4.350 0.002 0.000 0.282 63 T C -1.703 172.993 174.700 -0.008 0.000 0.983 63 T CA -0.463 61.672 62.100 0.059 0.000 1.193 63 T CB 0.454 69.335 68.868 0.023 0.000 0.938 63 T HN 0.114 nan 8.240 nan 0.000 0.523 64 P HA 0.396 nan 4.420 nan 0.000 0.280 64 P C -0.726 176.472 177.300 -0.170 0.000 1.244 64 P CA -0.433 62.582 63.100 -0.141 0.000 0.784 64 P CB 1.209 32.772 31.700 -0.229 0.000 0.913 65 V N 3.031 122.798 119.914 -0.246 0.000 2.789 65 V HA 0.466 4.587 4.120 0.002 0.000 0.311 65 V C -0.536 175.405 176.094 -0.256 0.000 1.073 65 V CA -1.061 61.137 62.300 -0.170 0.000 0.921 65 V CB 2.304 34.087 31.823 -0.067 0.000 1.009 65 V HN 0.424 nan 8.190 nan 0.000 0.426 66 K N 6.078 126.375 120.400 -0.171 0.000 2.227 66 K HA 0.571 4.892 4.320 0.002 0.000 0.280 66 K C -0.953 175.557 176.600 -0.151 0.000 1.041 66 K CA -0.098 56.094 56.287 -0.158 0.000 0.905 66 K CB 0.784 33.235 32.500 -0.082 0.000 1.068 66 K HN 0.633 nan 8.250 nan 0.000 0.470 67 I N 3.658 124.128 120.570 -0.166 0.000 2.377 67 I HA 0.184 4.355 4.170 0.002 0.000 0.293 67 I C 0.231 176.376 176.117 0.047 0.000 0.987 67 I CA -1.014 60.212 61.300 -0.122 0.000 1.185 67 I CB 1.672 39.505 38.000 -0.278 0.000 1.341 67 I HN 0.715 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 0.198 4.549 4.350 0.002 0.000 0.261 68 E C 1.006 177.659 176.600 0.089 0.000 1.000 68 E CA 0.884 57.319 56.400 0.058 0.000 0.919 68 E CB 0.357 30.079 29.700 0.038 0.000 0.955 68 E HN 0.896 nan 8.360 nan 0.000 0.455 69 G N 3.570 112.364 108.800 -0.009 0.000 2.194 69 G HA2 -0.266 3.695 3.960 0.002 0.000 0.236 69 G HA3 -0.266 3.695 3.960 0.002 0.000 0.236 69 G C -0.683 173.975 174.900 -0.403 0.000 0.987 69 G CA 0.189 45.169 45.100 -0.200 0.000 0.635 69 G HN 0.512 nan 8.290 nan 0.000 0.520 70 Y N 1.500 121.775 120.300 -0.041 0.000 2.338 70 Y HA 0.577 5.128 4.550 0.002 0.000 0.333 70 Y C 0.013 175.889 175.900 -0.039 0.000 0.968 70 Y CA -1.333 56.742 58.100 -0.041 0.000 1.123 70 Y CB 1.407 39.832 38.460 -0.059 0.000 1.165 70 Y HN -0.011 nan 8.280 nan 0.000 0.452 71 D N 2.453 122.909 120.400 0.094 0.000 2.360 71 D HA 0.112 4.753 4.640 0.002 0.000 0.242 71 D C -0.090 176.260 176.300 0.083 0.000 1.184 71 D CA 0.701 54.742 54.000 0.068 0.000 0.930 71 D CB 0.375 41.203 40.800 0.046 0.000 1.161 71 D HN 0.521 nan 8.370 nan 0.000 0.447 72 D N -0.353 120.104 120.400 0.096 0.000 11.016 72 D HA -0.180 4.461 4.640 0.002 0.000 0.364 72 D C -0.569 175.748 176.300 0.028 0.000 3.104 72 D CA 0.725 54.811 54.000 0.143 0.000 2.596 72 D CB 0.262 41.148 40.800 0.144 0.000 1.138 72 D HN 0.385 nan 8.370 nan 0.000 0.943 73 Q N -1.120 118.640 119.800 -0.067 0.000 2.385 73 Q HA 0.787 5.128 4.340 0.002 0.000 0.262 73 Q C -0.575 175.276 176.000 -0.248 0.000 1.050 73 Q CA -0.976 54.630 55.803 -0.329 0.000 0.903 73 Q CB 2.308 30.570 28.738 -0.793 0.000 1.325 73 Q HN 0.322 nan 8.270 nan 0.000 0.485 74 V N 0.862 120.602 119.914 -0.289 0.000 2.876 74 V HA 0.483 4.604 4.120 0.002 0.000 0.312 74 V C -1.490 174.511 176.094 -0.154 0.000 1.085 74 V CA -0.814 61.382 62.300 -0.174 0.000 0.945 74 V CB 1.755 33.489 31.823 -0.149 0.000 1.017 74 V HN 0.558 nan 8.190 nan 0.000 0.428 75 L N 5.725 126.902 121.223 -0.076 0.000 2.305 75 L HA 0.452 4.793 4.340 0.002 0.000 0.281 75 L C -0.483 176.333 176.870 -0.090 0.000 1.085 75 L CA -0.623 54.175 54.840 -0.070 0.000 0.813 75 L CB 1.379 43.398 42.059 -0.067 0.000 1.157 75 L HN 0.490 nan 8.230 nan 0.000 0.436 76 I N 3.133 123.566 120.570 -0.228 0.000 2.406 76 I HA 0.141 4.313 4.170 0.002 0.000 0.293 76 I C 0.689 176.696 176.117 -0.183 0.000 1.101 76 I CA 0.575 61.597 61.300 -0.463 0.000 1.334 76 I CB 0.632 38.104 38.000 -0.881 0.000 1.421 76 I HN 0.660 nan 8.210 nan 0.000 0.513 77 T N 1.261 115.787 114.554 -0.047 0.000 2.865 77 T HA 0.417 4.768 4.350 0.002 0.000 0.294 77 T C 0.868 175.597 174.700 0.047 0.000 1.119 77 T CA -0.602 61.507 62.100 0.016 0.000 1.007 77 T CB 1.281 70.090 68.868 -0.098 0.000 1.225 77 T HN 0.611 nan 8.240 nan 0.000 0.515 78 E N 0.110 120.230 120.200 -0.133 0.000 2.204 78 E HA -0.234 4.117 4.350 0.002 0.000 0.195 78 E C 1.237 177.630 176.600 -0.346 0.000 0.990 78 E CA 1.311 57.582 56.400 -0.215 0.000 0.821 78 E CB -0.531 28.969 29.700 -0.332 0.000 0.750 78 E HN 0.724 nan 8.360 nan 0.000 0.477 79 H N 0.155 119.042 119.070 -0.305 0.000 2.546 79 H HA 0.085 4.643 4.556 0.002 0.000 0.277 79 H C 1.831 176.792 175.328 -0.611 0.000 1.004 79 H CA 1.194 56.866 56.048 -0.627 0.000 1.231 79 H CB 0.279 29.328 29.762 -1.187 0.000 1.382 79 H HN 0.436 nan 8.280 nan 0.000 0.580 80 G N 0.093 108.795 108.800 -0.163 0.000 3.192 80 G HA2 -0.088 3.873 3.960 0.002 0.000 0.239 80 G HA3 -0.088 3.873 3.960 0.002 0.000 0.239 80 G C 0.059 174.974 174.900 0.024 0.000 1.084 80 G CA -0.229 44.975 45.100 0.173 0.000 0.784 80 G HN 0.112 nan 8.290 nan 0.000 0.540 81 D N 1.045 121.347 120.400 -0.164 0.000 2.363 81 D HA 0.104 4.745 4.640 0.002 0.000 0.263 81 D C 1.149 177.168 176.300 -0.468 0.000 1.258 81 D CA -0.086 53.512 54.000 -0.670 0.000 0.907 81 D CB 0.739 41.317 40.800 -0.369 0.000 1.107 81 D HN 0.070 nan 8.370 nan 0.000 0.495 82 L N 3.213 124.100 121.223 -0.560 0.000 2.667 82 L HA 0.273 4.615 4.340 0.002 0.000 0.232 82 L C 1.376 178.092 176.870 -0.257 0.000 1.138 82 L CA 0.072 54.728 54.840 -0.306 0.000 0.921 82 L CB -0.493 41.422 42.059 -0.241 0.000 1.180 82 L HN 0.660 nan 8.230 nan 0.000 0.487 83 G N 0.785 109.396 108.800 -0.315 0.000 2.888 83 G HA2 -0.359 3.602 3.960 0.002 0.000 0.441 83 G HA3 -0.359 3.602 3.960 0.002 0.000 0.441 83 G C 0.347 175.160 174.900 -0.146 0.000 1.461 83 G CA 0.033 45.019 45.100 -0.190 0.000 0.897 83 G HN 0.504 nan 8.290 nan 0.000 0.547 84 N N -1.251 117.405 118.700 -0.073 0.000 2.713 84 N HA 0.054 4.795 4.740 0.002 0.000 0.251 84 N C 1.836 177.336 175.510 -0.017 0.000 1.117 84 N CA 3.157 56.186 53.050 -0.035 0.000 0.770 84 N CB -1.058 37.406 38.487 -0.040 0.000 1.137 84 N HN 2.745 nan 8.380 nan 0.000 0.566 85 G N -1.513 107.280 108.800 -0.012 0.000 2.143 85 G HA2 -0.336 3.626 3.960 0.002 0.000 0.249 85 G HA3 -0.336 3.626 3.960 0.002 0.000 0.249 85 G C 0.023 174.949 174.900 0.043 0.000 0.981 85 G CA 0.546 45.694 45.100 0.080 0.000 0.665 85 G HN 0.627 nan 8.290 nan 0.000 0.528 86 R N -1.140 119.280 120.500 -0.133 0.000 2.664 86 R HA 0.767 5.108 4.340 0.002 0.000 0.286 86 R C -0.859 175.156 176.300 -0.474 0.000 0.967 86 R CA -0.631 55.352 56.100 -0.196 0.000 0.933 86 R CB 1.133 31.344 30.300 -0.148 0.000 1.146 86 R HN 0.080 nan 8.270 nan 0.000 0.468 87 F N 1.090 120.661 119.950 -0.632 0.000 2.593 87 F HA 0.390 4.918 4.527 0.002 0.000 0.320 87 F C -0.218 175.231 175.800 -0.585 0.000 1.060 87 F CA -1.017 56.599 58.000 -0.639 0.000 0.940 87 F CB 1.629 40.165 39.000 -0.773 0.000 1.268 87 F HN 0.078 nan 8.300 nan 0.000 0.475 88 L N 2.612 123.836 121.223 0.002 0.000 2.289 88 L HA 0.377 4.718 4.340 0.002 0.000 0.285 88 L C -1.070 175.962 176.870 0.271 0.000 1.049 88 L CA -0.199 54.713 54.840 0.120 0.000 0.804 88 L CB 1.183 43.330 42.059 0.146 0.000 1.195 88 L HN 0.605 nan 8.230 nan 0.000 0.428 89 D N 7.308 127.860 120.400 0.254 0.000 2.473 89 D HA 0.317 4.958 4.640 0.002 0.000 0.226 89 D C -1.770 174.551 176.300 0.036 0.000 1.089 89 D CA -2.101 51.987 54.000 0.147 0.000 0.883 89 D CB 1.593 42.435 40.800 0.071 0.000 1.029 89 D HN 0.327 nan 8.370 nan 0.000 0.517 90 P HA -0.090 nan 4.420 nan 0.000 0.223 90 P C 1.351 178.632 177.300 -0.031 0.000 1.151 90 P CA 0.438 63.525 63.100 -0.023 0.000 0.787 90 P CB 0.571 32.216 31.700 -0.092 0.000 0.788 91 R N 0.235 120.704 120.500 -0.053 0.000 2.075 91 R HA 0.017 4.358 4.340 0.002 0.000 0.226 91 R C 1.560 177.858 176.300 -0.003 0.000 1.114 91 R CA 1.138 57.221 56.100 -0.028 0.000 0.972 91 R CB -0.300 29.981 30.300 -0.032 0.000 0.869 91 R HN 0.018 nan 8.270 nan 0.000 0.437 92 N N 0.850 119.535 118.700 -0.025 0.000 2.336 92 N HA 0.005 4.746 4.740 0.002 0.000 0.189 92 N C -0.523 174.986 175.510 -0.002 0.000 1.113 92 N CA 0.278 53.321 53.050 -0.011 0.000 0.858 92 N CB 0.544 38.939 38.487 -0.154 0.000 0.970 92 N HN 0.091 nan 8.380 nan 0.000 0.471 93 K N 0.132 120.533 120.400 0.002 0.000 3.244 93 K HA -0.176 4.145 4.320 0.002 0.000 0.270 93 K C -1.131 175.482 176.600 0.022 0.000 1.016 93 K CA 0.369 56.671 56.287 0.025 0.000 0.754 93 K CB -1.182 31.344 32.500 0.042 0.000 1.326 93 K HN 0.171 nan 8.250 nan 0.000 0.465 94 I N -0.390 120.184 120.570 0.006 0.000 2.894 94 I HA 0.322 4.493 4.170 0.002 0.000 0.302 94 I C -0.288 175.883 176.117 0.091 0.000 1.188 94 I CA -0.299 61.008 61.300 0.012 0.000 1.014 94 I CB 2.188 40.104 38.000 -0.140 0.000 1.242 94 I HN 0.212 nan 8.210 nan 0.000 0.430 95 S N 4.172 119.933 115.700 0.102 0.000 2.621 95 S HA 0.915 5.387 4.470 0.002 0.000 0.302 95 S C -0.810 173.918 174.600 0.214 0.000 1.093 95 S CA -0.470 57.789 58.200 0.099 0.000 1.017 95 S CB 1.580 64.784 63.200 0.007 0.000 1.077 95 S HN 0.483 nan 8.310 nan 0.000 0.517 96 F N -1.402 118.578 119.950 0.049 0.000 2.645 96 F HA 0.713 5.241 4.527 0.002 0.000 0.310 96 F C -0.685 175.190 175.800 0.125 0.000 1.102 96 F CA -1.310 56.729 58.000 0.065 0.000 0.952 96 F CB 1.137 40.161 39.000 0.040 0.000 1.326 96 F HN 0.457 nan 8.300 nan 0.000 0.456 97 K N 2.020 122.563 120.400 0.238 0.000 2.218 97 K HA 0.402 4.723 4.320 0.002 0.000 0.276 97 K C -1.935 174.859 176.600 0.323 0.000 1.022 97 K CA -0.345 56.045 56.287 0.172 0.000 0.946 97 K CB 1.077 33.648 32.500 0.119 0.000 1.000 97 K HN 0.794 nan 8.250 nan 0.000 0.468 98 F N 2.919 122.908 119.950 0.065 0.000 2.536 98 F HA 0.181 4.709 4.527 0.002 0.000 0.322 98 F C -0.526 175.194 175.800 -0.133 0.000 1.144 98 F CA -1.034 56.967 58.000 0.003 0.000 0.924 98 F CB 1.375 40.330 39.000 -0.075 0.000 1.181 98 F HN 0.408 nan 8.300 nan 0.000 0.438 99 D N 4.430 124.348 120.400 -0.803 0.000 2.347 99 D HA 0.158 4.799 4.640 0.002 0.000 0.235 99 D C 0.725 176.384 176.300 -1.069 0.000 1.149 99 D CA 0.141 53.745 54.000 -0.660 0.000 0.850 99 D CB 0.676 41.242 40.800 -0.390 0.000 1.061 99 D HN 0.703 nan 8.370 nan 0.000 0.487 100 H N 2.424 121.172 119.070 -0.536 0.000 2.423 100 H HA 0.005 4.562 4.556 0.002 0.000 0.297 100 H C 1.698 176.781 175.328 -0.408 0.000 1.075 100 H CA 1.093 56.940 56.048 -0.334 0.000 1.342 100 H CB 0.470 30.272 29.762 0.067 0.000 1.395 100 H HN 0.376 nan 8.280 nan 0.000 0.530 101 L N -0.346 120.651 121.223 -0.376 0.000 2.049 101 L HA -0.055 4.286 4.340 0.002 0.000 0.203 101 L C 2.386 179.047 176.870 -0.349 0.000 1.074 101 L CA 1.028 55.577 54.840 -0.486 0.000 0.749 101 L CB -0.180 41.531 42.059 -0.580 0.000 0.907 101 L HN 0.132 nan 8.230 nan 0.000 0.439 102 R N 0.515 120.821 120.500 -0.324 0.000 2.299 102 R HA -0.065 4.276 4.340 0.002 0.000 0.197 102 R C -0.016 176.141 176.300 -0.238 0.000 0.971 102 R CA 0.063 56.020 56.100 -0.238 0.000 1.030 102 R CB 0.265 30.444 30.300 -0.202 0.000 0.932 102 R HN 0.013 nan 8.270 nan 0.000 0.477 103 K N 1.378 121.555 120.400 -0.372 0.000 3.278 103 K HA -0.196 4.125 4.320 0.002 0.000 0.270 103 K C -1.317 175.183 176.600 -0.167 0.000 0.955 103 K CA 0.927 57.040 56.287 -0.290 0.000 0.723 103 K CB -1.038 31.456 32.500 -0.010 0.000 1.382 103 K HN 0.385 nan 8.250 nan 0.000 0.461 104 E N -0.522 119.476 120.200 -0.337 0.000 2.272 104 E HA 0.626 4.977 4.350 0.002 0.000 0.269 104 E C -0.683 175.916 176.600 -0.002 0.000 0.877 104 E CA -0.701 55.638 56.400 -0.101 0.000 0.755 104 E CB 1.752 31.393 29.700 -0.098 0.000 1.192 104 E HN 0.315 nan 8.360 nan 0.000 0.422 105 A N 1.941 124.851 122.820 0.150 0.000 2.302 105 A HA 0.720 5.041 4.320 0.002 0.000 0.285 105 A C -0.296 177.371 177.584 0.138 0.000 1.105 105 A CA -0.232 51.956 52.037 0.252 0.000 0.816 105 A CB 0.796 19.827 19.000 0.052 0.000 1.067 105 A HN 0.576 nan 8.150 nan 0.000 0.489 106 S N 0.029 115.847 115.700 0.196 0.000 2.588 106 S HA 0.523 4.994 4.470 0.002 0.000 0.269 106 S C -0.746 173.950 174.600 0.159 0.000 1.157 106 S CA 0.144 58.421 58.200 0.127 0.000 0.824 106 S CB 1.341 64.587 63.200 0.075 0.000 1.126 106 S HN 1.608 nan 8.310 nan 0.000 0.464 107 D N 0.292 120.763 120.400 0.119 0.000 2.718 107 D HA -0.070 4.571 4.640 0.002 0.000 0.242 107 D C -2.654 173.732 176.300 0.145 0.000 1.123 107 D CA 0.286 54.354 54.000 0.113 0.000 0.690 107 D CB -1.025 39.831 40.800 0.093 0.000 1.059 107 D HN 0.464 nan 8.370 nan 0.000 0.429 108 P HA 0.172 nan 4.420 nan 0.000 0.268 108 P C -0.566 176.816 177.300 0.136 0.000 1.204 108 P CA 0.459 63.654 63.100 0.159 0.000 0.768 108 P CB 0.628 32.438 31.700 0.184 0.000 0.842 109 Q N 3.728 123.597 119.800 0.115 0.000 2.331 109 Q HA 0.379 4.720 4.340 0.002 0.000 0.272 109 Q C -2.571 173.478 176.000 0.081 0.000 1.062 109 Q CA -2.446 53.413 55.803 0.093 0.000 0.806 109 Q CB 1.880 30.661 28.738 0.071 0.000 1.312 109 Q HN 0.264 nan 8.270 nan 0.000 0.431 110 P HA -0.122 nan 4.420 nan 0.000 0.261 110 P C -0.884 176.447 177.300 0.053 0.000 1.173 110 P CA 0.629 63.772 63.100 0.071 0.000 0.760 110 P CB 0.527 32.267 31.700 0.067 0.000 0.783 111 E N 2.168 122.397 120.200 0.047 0.000 2.234 111 E HA 0.115 4.466 4.350 0.002 0.000 0.266 111 E C -0.776 175.846 176.600 0.037 0.000 0.877 111 E CA -0.622 55.801 56.400 0.038 0.000 0.758 111 E CB 1.588 31.310 29.700 0.037 0.000 1.170 111 E HN 0.383 nan 8.360 nan 0.000 0.415 112 D N 2.280 122.699 120.400 0.032 0.000 2.363 112 D HA 0.010 4.651 4.640 0.002 0.000 0.263 112 D C 0.196 176.516 176.300 0.034 0.000 1.258 112 D CA 0.622 54.641 54.000 0.031 0.000 0.907 112 D CB 0.790 41.605 40.800 0.026 0.000 1.107 112 D HN 0.247 nan 8.370 nan 0.000 0.495 113 T N 3.008 117.585 114.554 0.038 0.000 3.054 113 T HA -0.008 4.343 4.350 0.002 0.000 0.255 113 T C 0.256 174.983 174.700 0.045 0.000 1.035 113 T CA -0.315 61.811 62.100 0.045 0.000 0.941 113 T CB 0.344 69.241 68.868 0.047 0.000 1.026 113 T HN 0.326 nan 8.240 nan 0.000 0.533 114 E N 2.187 122.411 120.200 0.039 0.000 2.565 114 E HA 0.203 4.554 4.350 0.002 0.000 0.268 114 E C -0.050 176.574 176.600 0.040 0.000 1.000 114 E CA 0.544 56.967 56.400 0.038 0.000 0.964 114 E CB 0.624 30.343 29.700 0.032 0.000 0.955 114 E HN 0.288 nan 8.360 nan 0.000 0.459 115 S N -0.269 115.457 115.700 0.043 0.000 2.633 115 S HA 0.438 4.909 4.470 0.002 0.000 0.271 115 S C -0.353 174.274 174.600 0.046 0.000 1.112 115 S CA -0.001 58.225 58.200 0.043 0.000 0.828 115 S CB 0.558 63.789 63.200 0.052 0.000 1.086 115 S HN 0.388 nan 8.310 nan 0.000 0.461 116 A N 1.405 124.246 122.820 0.035 0.000 2.238 116 A HA 0.279 4.600 4.320 0.002 0.000 0.208 116 A C 1.290 178.899 177.584 0.041 0.000 1.177 116 A CA 0.529 52.586 52.037 0.033 0.000 0.804 116 A CB -0.341 18.663 19.000 0.008 0.000 0.823 116 A HN 0.609 nan 8.150 nan 0.000 0.482 117 L N -1.175 120.080 121.223 0.054 0.000 2.513 117 L HA 0.145 4.486 4.340 0.002 0.000 0.222 117 L C 2.007 178.972 176.870 0.159 0.000 1.096 117 L CA 0.887 55.775 54.840 0.080 0.000 0.857 117 L CB -0.549 41.550 42.059 0.066 0.000 1.026 117 L HN 0.195 nan 8.230 nan 0.000 0.469 118 K N 0.357 120.829 120.400 0.120 0.000 2.049 118 K HA -0.269 4.052 4.320 0.002 0.000 0.219 118 K C 1.827 178.501 176.600 0.123 0.000 1.056 118 K CA 2.011 58.362 56.287 0.107 0.000 0.946 118 K CB -0.195 32.352 32.500 0.078 0.000 0.723 118 K HN 0.475 nan 8.250 nan 0.000 0.453 119 Q N -1.781 118.109 119.800 0.150 0.000 2.224 119 Q HA -0.168 4.173 4.340 0.002 0.000 0.203 119 Q C 2.152 178.189 176.000 0.063 0.000 0.970 119 Q CA 1.392 57.251 55.803 0.094 0.000 0.865 119 Q CB -0.153 28.634 28.738 0.081 0.000 0.922 119 Q HN 0.401 nan 8.270 nan 0.000 0.445 120 W N 0.897 122.184 121.300 -0.022 0.000 2.407 120 W HA -0.026 4.635 4.660 0.001 0.000 0.305 120 W C 2.384 178.888 176.519 -0.025 0.000 1.196 120 W CA 0.483 57.805 57.345 -0.039 0.000 1.311 120 W CB -0.349 29.097 29.460 -0.023 0.000 1.135 120 W HN 0.055 nan 8.180 nan 0.000 0.514 121 R N 0.681 121.320 120.500 0.231 0.000 2.103 121 R HA -0.199 4.142 4.340 0.002 0.000 0.242 121 R C 1.434 177.770 176.300 0.060 0.000 1.142 121 R CA 2.257 58.439 56.100 0.137 0.000 0.960 121 R CB -0.672 29.697 30.300 0.114 0.000 0.858 121 R HN 0.117 nan 8.270 nan 0.000 0.439 122 D N -0.184 120.238 120.400 0.037 0.000 2.117 122 D HA -0.084 4.557 4.640 0.002 0.000 0.198 122 D C 1.717 177.989 176.300 -0.046 0.000 0.982 122 D CA 1.456 55.453 54.000 -0.005 0.000 0.828 122 D CB -0.254 40.543 40.800 -0.006 0.000 0.967 122 D HN 0.342 nan 8.370 nan 0.000 0.464 123 A N 0.256 123.017 122.820 -0.098 0.000 1.898 123 A HA -0.161 4.160 4.320 0.002 0.000 0.216 123 A C 2.520 180.021 177.584 -0.139 0.000 1.181 123 A CA 1.199 53.137 52.037 -0.166 0.000 0.620 123 A CB -0.922 17.887 19.000 -0.319 0.000 0.819 123 A HN 0.337 nan 8.150 nan 0.000 0.442 124 C N -0.774 118.465 119.300 -0.101 0.000 2.429 124 C HA -0.089 4.372 4.460 0.002 0.000 0.277 124 C C 2.497 177.476 174.990 -0.018 0.000 1.262 124 C CA 1.292 60.275 59.018 -0.058 0.000 1.733 124 C CB -1.146 26.618 27.740 0.040 0.000 2.010 124 C HN 0.748 nan 8.230 nan 0.000 0.483 125 D N 1.185 121.583 120.400 -0.003 0.000 2.104 125 D HA -0.127 4.514 4.640 0.002 0.000 0.194 125 D C 2.310 178.612 176.300 0.004 0.000 0.994 125 D CA 2.159 56.162 54.000 0.004 0.000 0.830 125 D CB -0.108 40.689 40.800 -0.005 0.000 0.959 125 D HN 0.565 nan 8.370 nan 0.000 0.452 126 S N -0.073 115.618 115.700 -0.015 0.000 2.368 126 S HA -0.083 4.388 4.470 0.002 0.000 0.224 126 S C 2.281 176.878 174.600 -0.004 0.000 1.029 126 S CA 1.387 59.580 58.200 -0.011 0.000 0.988 126 S CB -0.743 62.441 63.200 -0.028 0.000 0.838 126 S HN 0.304 nan 8.310 nan 0.000 0.462 127 A N 1.923 124.727 122.820 -0.026 0.000 1.883 127 A HA 0.017 4.338 4.320 0.002 0.000 0.217 127 A C 2.284 179.891 177.584 0.038 0.000 1.186 127 A CA 1.742 53.769 52.037 -0.016 0.000 0.624 127 A CB -1.020 17.938 19.000 -0.070 0.000 0.822 127 A HN 0.531 nan 8.150 nan 0.000 0.444 128 L N -0.266 120.980 121.223 0.038 0.000 2.093 128 L HA -0.096 4.245 4.340 0.002 0.000 0.208 128 L C 2.473 179.439 176.870 0.160 0.000 1.085 128 L CA 2.208 57.108 54.840 0.101 0.000 0.755 128 L CB -0.599 41.508 42.059 0.081 0.000 0.904 128 L HN 0.472 nan 8.230 nan 0.000 0.435 129 R N -0.641 119.918 120.500 0.097 0.000 2.091 129 R HA -0.188 4.153 4.340 0.002 0.000 0.238 129 R C 2.112 178.465 176.300 0.088 0.000 1.136 129 R CA 1.515 57.666 56.100 0.085 0.000 0.959 129 R CB -0.361 29.971 30.300 0.054 0.000 0.856 129 R HN 0.491 nan 8.270 nan 0.000 0.437 130 A N 0.055 122.927 122.820 0.087 0.000 1.902 130 A HA -0.222 4.099 4.320 0.002 0.000 0.217 130 A C 2.007 179.677 177.584 0.145 0.000 1.181 130 A CA 1.341 53.429 52.037 0.085 0.000 0.623 130 A CB -0.887 18.151 19.000 0.064 0.000 0.818 130 A HN 0.639 nan 8.150 nan 0.000 0.443 131 Y N 0.672 121.013 120.300 0.068 0.000 2.165 131 Y HA -0.196 4.355 4.550 0.002 0.000 0.286 131 Y C 2.177 178.208 175.900 0.218 0.000 1.155 131 Y CA 2.080 60.249 58.100 0.116 0.000 1.164 131 Y CB -0.282 38.166 38.460 -0.020 0.000 0.978 131 Y HN 0.063 nan 8.280 nan 0.000 0.513 132 V N 0.748 120.739 119.914 0.129 0.000 2.453 132 V HA -0.217 3.904 4.120 0.002 0.000 0.247 132 V C 2.346 178.463 176.094 0.037 0.000 1.048 132 V CA 1.806 64.160 62.300 0.091 0.000 1.049 132 V CB -0.519 31.362 31.823 0.097 0.000 0.672 132 V HN 0.256 nan 8.190 nan 0.000 0.457 133 K N 0.227 120.630 120.400 0.005 0.000 2.103 133 K HA -0.183 4.139 4.320 0.002 0.000 0.207 133 K C 1.797 178.355 176.600 -0.071 0.000 1.048 133 K CA 1.575 57.838 56.287 -0.040 0.000 0.930 133 K CB -0.533 31.949 32.500 -0.029 0.000 0.716 133 K HN 0.457 nan 8.250 nan 0.000 0.444 134 D N -0.379 119.978 120.400 -0.071 0.000 2.162 134 D HA -0.069 4.572 4.640 0.002 0.000 0.203 134 D C 1.736 177.818 176.300 -0.363 0.000 0.967 134 D CA 1.151 55.041 54.000 -0.185 0.000 0.840 134 D CB -0.107 40.598 40.800 -0.159 0.000 0.972 134 D HN 0.353 nan 8.370 nan 0.000 0.482 135 H N -2.121 116.700 119.070 -0.415 0.000 2.595 135 H HA 0.198 4.755 4.556 0.002 0.000 0.265 135 H C -0.339 174.512 175.328 -0.795 0.000 0.953 135 H CA 0.282 55.942 56.048 -0.645 0.000 1.197 135 H CB 0.305 29.453 29.762 -1.024 0.000 1.438 135 H HN 0.078 nan 8.280 nan 0.000 0.531 136 Y N -0.656 119.504 120.300 -0.233 0.000 2.425 136 Y HA 0.270 4.821 4.550 0.002 0.000 0.344 136 Y C -1.656 174.122 175.900 -0.203 0.000 0.969 136 Y CA -2.715 55.253 58.100 -0.221 0.000 1.052 136 Y CB 1.794 40.123 38.460 -0.218 0.000 1.215 136 Y HN -0.081 nan 8.280 nan 0.000 0.451 137 P HA -0.048 nan 4.420 nan 0.000 0.216 137 P C -0.373 176.851 177.300 -0.127 0.000 1.153 137 P CA 1.477 64.526 63.100 -0.086 0.000 0.844 137 P CB 0.349 32.010 31.700 -0.065 0.000 0.787 138 N N -1.204 117.406 118.700 -0.150 0.000 2.497 138 N HA 0.271 5.012 4.740 0.002 0.000 0.284 138 N C 0.236 175.459 175.510 -0.478 0.000 1.459 138 N CA -0.267 52.596 53.050 -0.311 0.000 0.899 138 N CB 0.678 38.993 38.487 -0.287 0.000 1.316 138 N HN -0.008 nan 8.380 nan 0.000 0.500 139 G N 0.095 108.662 108.800 -0.387 0.000 2.503 139 G HA2 0.488 4.449 3.960 0.002 0.000 0.257 139 G HA3 0.488 4.449 3.960 0.002 0.000 0.257 139 G C -0.810 173.684 174.900 -0.678 0.000 1.214 139 G CA 0.141 45.005 45.100 -0.394 0.000 0.839 139 G HN 0.112 nan 8.290 nan 0.000 0.559 140 F N -0.496 119.433 119.950 -0.035 0.000 2.601 140 F HA 0.551 5.079 4.527 0.002 0.000 0.309 140 F C 0.385 176.191 175.800 0.010 0.000 1.089 140 F CA -0.960 57.038 58.000 -0.003 0.000 0.940 140 F CB 2.062 41.069 39.000 0.012 0.000 1.273 140 F HN 0.766 nan 8.300 nan 0.000 0.450 141 C N -0.474 118.951 119.300 0.207 0.000 2.797 141 C HA 0.965 5.426 4.460 0.002 0.000 0.306 141 C C -0.914 174.104 174.990 0.047 0.000 1.207 141 C CA -0.583 58.509 59.018 0.124 0.000 1.507 141 C CB 1.359 29.171 27.740 0.119 0.000 2.028 141 C HN 0.869 nan 8.230 nan 0.000 0.475 142 T N 2.119 116.658 114.554 -0.025 0.000 2.928 142 T HA 0.615 4.967 4.350 0.002 0.000 0.296 142 T C -0.814 173.725 174.700 -0.267 0.000 1.000 142 T CA -0.333 61.653 62.100 -0.189 0.000 0.989 142 T CB 1.587 70.299 68.868 -0.260 0.000 1.005 142 T HN 0.793 nan 8.240 nan 0.000 0.442 143 V N 4.124 123.854 119.914 -0.306 0.000 2.448 143 V HA 0.506 4.627 4.120 0.002 0.000 0.295 143 V C -1.185 174.738 176.094 -0.285 0.000 1.025 143 V CA -0.922 61.273 62.300 -0.176 0.000 0.859 143 V CB 0.840 32.655 31.823 -0.014 0.000 0.988 143 V HN 0.814 nan 8.190 nan 0.000 0.431 144 Y N 1.794 122.118 120.300 0.040 0.000 2.420 144 Y HA 0.745 5.297 4.550 0.002 0.000 0.334 144 Y C 0.798 176.731 175.900 0.055 0.000 1.094 144 Y CA -0.698 57.425 58.100 0.038 0.000 1.126 144 Y CB 2.108 40.575 38.460 0.011 0.000 1.217 144 Y HN 0.681 nan 8.280 nan 0.000 0.462 145 G N 3.081 112.008 108.800 0.211 0.000 2.728 145 G HA2 0.603 4.564 3.960 0.002 0.000 0.296 145 G HA3 0.603 4.564 3.960 0.002 0.000 0.296 145 G C -1.378 173.597 174.900 0.126 0.000 1.401 145 G CA -0.830 44.363 45.100 0.156 0.000 1.007 145 G HN 0.592 nan 8.290 nan 0.000 0.527 146 K N -0.012 120.448 120.400 0.101 0.000 2.533 146 K HA 0.699 5.021 4.320 0.002 0.000 0.272 146 K C -0.978 175.647 176.600 0.043 0.000 0.985 146 K CA -0.951 55.377 56.287 0.069 0.000 0.876 146 K CB 1.784 34.325 32.500 0.069 0.000 1.452 146 K HN 0.191 nan 8.250 nan 0.000 0.439 147 S N 1.190 116.907 115.700 0.028 0.000 2.420 147 S HA 0.388 4.859 4.470 0.002 0.000 0.313 147 S C -0.669 173.939 174.600 0.012 0.000 1.079 147 S CA -0.702 57.507 58.200 0.014 0.000 1.104 147 S CB 0.085 63.289 63.200 0.006 0.000 0.969 147 S HN 0.454 nan 8.310 nan 0.000 0.471 148 I N 3.167 123.744 120.570 0.011 0.000 2.389 148 I HA 0.330 4.501 4.170 0.002 0.000 0.288 148 I C -0.571 175.548 176.117 0.002 0.000 0.999 148 I CA -0.151 61.154 61.300 0.008 0.000 1.129 148 I CB 0.987 38.995 38.000 0.013 0.000 1.288 148 I HN 0.577 nan 8.210 nan 0.000 0.444 149 D N 5.376 125.776 120.400 -0.001 0.000 2.837 149 D HA -0.201 4.440 4.640 0.002 0.000 0.230 149 D C 1.203 177.501 176.300 -0.004 0.000 1.152 149 D CA 1.434 55.432 54.000 -0.004 0.000 0.736 149 D CB -1.420 39.377 40.800 -0.004 0.000 1.084 149 D HN 1.129 nan 8.370 nan 0.000 0.429 150 G N -1.222 107.576 108.800 -0.004 0.000 2.328 150 G HA2 -0.378 3.583 3.960 0.002 0.000 0.256 150 G HA3 -0.378 3.583 3.960 0.002 0.000 0.256 150 G C 0.225 175.119 174.900 -0.010 0.000 1.014 150 G CA 0.504 45.600 45.100 -0.007 0.000 0.620 150 G HN 0.437 nan 8.290 nan 0.000 0.530 151 Q N 1.226 121.022 119.800 -0.007 0.000 2.313 151 Q HA 0.276 4.617 4.340 0.002 0.000 0.266 151 Q C 0.238 176.233 176.000 -0.008 0.000 0.989 151 Q CA 0.140 55.938 55.803 -0.009 0.000 0.890 151 Q CB 0.779 29.515 28.738 -0.003 0.000 1.200 151 Q HN 0.487 nan 8.270 nan 0.000 0.396 152 Q N 2.040 121.826 119.800 -0.023 0.000 2.293 152 Q HA 0.224 4.565 4.340 0.002 0.000 0.263 152 Q C -0.492 175.512 176.000 0.008 0.000 1.002 152 Q CA 0.316 56.103 55.803 -0.027 0.000 0.910 152 Q CB 0.622 29.307 28.738 -0.088 0.000 1.185 152 Q HN 0.412 nan 8.270 nan 0.000 0.401 153 T N 3.195 117.774 114.554 0.041 0.000 2.848 153 T HA 0.500 4.851 4.350 0.002 0.000 0.285 153 T C 0.034 174.814 174.700 0.133 0.000 0.995 153 T CA -0.615 61.534 62.100 0.083 0.000 0.970 153 T CB 1.206 70.105 68.868 0.052 0.000 0.976 153 T HN 0.294 nan 8.240 nan 0.000 0.441 154 I N 3.544 124.247 120.570 0.223 0.000 2.331 154 I HA 0.435 4.606 4.170 0.002 0.000 0.292 154 I C -0.149 176.129 176.117 0.269 0.000 0.998 154 I CA -0.863 60.604 61.300 0.278 0.000 1.267 154 I CB 1.137 39.377 38.000 0.400 0.000 1.386 154 I HN 0.630 nan 8.210 nan 0.000 0.476 155 I N 5.607 126.297 120.570 0.200 0.000 2.382 155 I HA 0.417 4.588 4.170 0.002 0.000 0.285 155 I C 0.184 176.427 176.117 0.210 0.000 1.007 155 I CA -0.468 60.905 61.300 0.120 0.000 1.142 155 I CB 1.703 39.610 38.000 -0.155 0.000 1.289 155 I HN 0.607 nan 8.210 nan 0.000 0.453 156 A N 6.034 129.020 122.820 0.277 0.000 2.260 156 A HA 0.643 4.964 4.320 0.002 0.000 0.314 156 A C -0.653 177.106 177.584 0.291 0.000 1.257 156 A CA -0.307 51.900 52.037 0.283 0.000 0.871 156 A CB 0.470 19.688 19.000 0.363 0.000 1.166 156 A HN 0.767 nan 8.150 nan 0.000 0.522 157 C N 3.125 122.543 119.300 0.196 0.000 2.379 157 C HA 0.690 5.151 4.460 0.002 0.000 0.323 157 C C -0.037 175.079 174.990 0.210 0.000 1.262 157 C CA -0.426 58.685 59.018 0.155 0.000 1.581 157 C CB -0.160 27.453 27.740 -0.211 0.000 2.221 157 C HN 0.729 nan 8.230 nan 0.000 0.497 158 I N 3.064 123.865 120.570 0.385 0.000 2.498 158 I HA 0.482 4.653 4.170 0.002 0.000 0.290 158 I C -0.319 176.066 176.117 0.448 0.000 1.032 158 I CA -0.166 61.337 61.300 0.340 0.000 1.073 158 I CB 1.617 39.819 38.000 0.338 0.000 1.251 158 I HN 0.573 nan 8.210 nan 0.000 0.426 159 E N 4.432 124.833 120.200 0.335 0.000 2.293 159 E HA 0.613 4.964 4.350 0.002 0.000 0.270 159 E C -1.840 174.903 176.600 0.239 0.000 0.879 159 E CA -0.341 56.294 56.400 0.392 0.000 0.756 159 E CB 2.567 32.535 29.700 0.446 0.000 1.208 159 E HN 0.524 nan 8.360 nan 0.000 0.428 160 S N 3.106 118.983 115.700 0.295 0.000 2.543 160 S HA 0.498 4.969 4.470 0.002 0.000 0.271 160 S C -1.412 173.351 174.600 0.272 0.000 1.148 160 S CA -0.671 57.631 58.200 0.170 0.000 0.914 160 S CB 0.638 63.908 63.200 0.117 0.000 1.096 160 S HN 0.620 nan 8.310 nan 0.000 0.471 161 H N 1.873 120.993 119.070 0.084 0.000 2.985 161 H HA 0.688 5.245 4.556 0.002 0.000 0.360 161 H C -1.589 173.679 175.328 -0.101 0.000 1.221 161 H CA -0.853 55.196 56.048 0.001 0.000 1.121 161 H CB 1.747 31.381 29.762 -0.213 0.000 1.854 161 H HN 0.479 nan 8.280 nan 0.000 0.551 162 Q N 1.611 121.492 119.800 0.133 0.000 2.294 162 Q HA 0.360 4.702 4.340 0.002 0.000 0.264 162 Q C -2.180 173.977 176.000 0.262 0.000 0.992 162 Q CA -0.459 55.420 55.803 0.127 0.000 0.747 162 Q CB 0.994 29.932 28.738 0.333 0.000 1.262 162 Q HN 0.403 nan 8.270 nan 0.000 0.452 163 F N 2.538 122.585 119.950 0.162 0.000 2.404 163 F HA 0.460 4.989 4.527 0.002 0.000 0.354 163 F C 0.191 175.827 175.800 -0.272 0.000 1.122 163 F CA -0.619 57.379 58.000 -0.004 0.000 1.080 163 F CB 1.672 40.725 39.000 0.089 0.000 1.131 163 F HN 0.498 nan 8.300 nan 0.000 0.471 164 Q N 5.064 124.626 119.800 -0.396 0.000 3.230 164 Q HA 0.179 4.520 4.340 0.002 0.000 0.303 164 Q C -1.993 173.682 176.000 -0.542 0.000 0.884 164 Q CA -1.515 53.923 55.803 -0.609 0.000 0.859 164 Q CB 1.785 29.838 28.738 -1.141 0.000 1.432 164 Q HN 0.299 nan 8.270 nan 0.000 0.403 165 P HA -0.194 nan 4.420 nan 0.000 0.217 165 P C 0.838 177.840 177.300 -0.498 0.000 1.148 165 P CA 1.200 64.160 63.100 -0.233 0.000 0.828 165 P CB 0.502 32.146 31.700 -0.092 0.000 0.783 166 K N -0.073 120.054 120.400 -0.454 0.000 2.209 166 K HA -0.089 4.232 4.320 0.002 0.000 0.204 166 K C 1.253 177.417 176.600 -0.728 0.000 1.048 166 K CA 1.187 57.148 56.287 -0.544 0.000 0.940 166 K CB -0.675 31.643 32.500 -0.302 0.000 0.729 166 K HN 0.236 nan 8.250 nan 0.000 0.451 167 N N -0.518 117.827 118.700 -0.593 0.000 2.251 167 N HA 0.176 4.917 4.740 0.002 0.000 0.217 167 N C -0.963 174.378 175.510 -0.281 0.000 1.124 167 N CA -0.156 52.691 53.050 -0.339 0.000 0.843 167 N CB 0.136 38.599 38.487 -0.040 0.000 1.024 167 N HN -0.009 nan 8.380 nan 0.000 0.501 168 F N -0.035 119.606 119.950 -0.515 0.000 3.074 168 F HA -0.239 4.289 4.527 0.002 0.000 0.287 168 F C -0.299 174.927 175.800 -0.956 0.000 0.932 168 F CA 0.270 57.587 58.000 -1.137 0.000 0.995 168 F CB -1.781 36.544 39.000 -1.125 0.000 0.966 168 F HN 0.272 nan 8.300 nan 0.000 0.721 169 W N -0.682 120.411 121.300 -0.345 0.000 3.137 169 W HA 0.727 5.388 4.660 0.002 0.000 0.324 169 W C -1.397 175.257 176.519 0.225 0.000 1.253 169 W CA -0.888 56.461 57.345 0.007 0.000 1.183 169 W CB 1.348 30.892 29.460 0.139 0.000 1.424 169 W HN -0.118 nan 8.180 nan 0.000 0.566 170 N N 0.163 119.274 118.700 0.685 0.000 2.405 170 N HA 0.607 5.348 4.740 0.002 0.000 0.274 170 N C -1.137 174.811 175.510 0.730 0.000 1.170 170 N CA -0.453 52.980 53.050 0.639 0.000 0.848 170 N CB 2.372 41.132 38.487 0.454 0.000 1.629 170 N HN 0.810 nan 8.380 nan 0.000 0.481 171 G N 0.034 109.269 108.800 0.724 0.000 2.696 171 G HA2 0.693 4.654 3.960 0.002 0.000 0.295 171 G HA3 0.693 4.654 3.960 0.002 0.000 0.295 171 G C -1.395 173.831 174.900 0.543 0.000 1.398 171 G CA -0.517 44.929 45.100 0.577 0.000 0.920 171 G HN 0.524 nan 8.290 nan 0.000 0.492 172 R N 0.289 121.064 120.500 0.458 0.000 2.584 172 R HA 0.433 4.775 4.340 0.002 0.000 0.276 172 R C -1.804 174.747 176.300 0.419 0.000 1.046 172 R CA -0.928 55.433 56.100 0.436 0.000 0.906 172 R CB 2.096 32.631 30.300 0.392 0.000 1.215 172 R HN 0.594 nan 8.270 nan 0.000 0.449 173 W N 5.724 127.175 121.300 0.252 0.000 2.551 173 W HA 0.564 5.225 4.660 0.002 0.000 0.330 173 W C -1.386 175.247 176.519 0.191 0.000 1.063 173 W CA -0.757 56.734 57.345 0.244 0.000 1.222 173 W CB 1.455 31.107 29.460 0.319 0.000 1.349 173 W HN 0.611 nan 8.180 nan 0.000 0.536 174 R N 3.286 123.596 120.500 -0.317 0.000 2.621 174 R HA 0.426 4.767 4.340 0.002 0.000 0.284 174 R C -0.851 175.198 176.300 -0.419 0.000 0.998 174 R CA -0.554 55.428 56.100 -0.195 0.000 0.895 174 R CB 2.336 32.415 30.300 -0.369 0.000 1.195 174 R HN 0.464 nan 8.270 nan 0.000 0.450 175 S N 0.715 116.483 115.700 0.113 0.000 2.541 175 S HA 0.464 4.935 4.470 0.002 0.000 0.280 175 S C -0.941 173.893 174.600 0.390 0.000 1.112 175 S CA -0.960 57.354 58.200 0.190 0.000 0.925 175 S CB 2.416 65.977 63.200 0.602 0.000 1.067 175 S HN 0.658 nan 8.310 nan 0.000 0.479 176 E N 1.760 122.057 120.200 0.161 0.000 2.244 176 E HA 0.398 4.749 4.350 0.002 0.000 0.260 176 E C -2.007 174.553 176.600 -0.068 0.000 0.884 176 E CA -0.544 55.987 56.400 0.220 0.000 0.777 176 E CB 1.026 30.901 29.700 0.291 0.000 1.197 176 E HN 0.735 nan 8.360 nan 0.000 0.416 177 W N 3.809 125.126 121.300 0.028 0.000 2.529 177 W HA 0.426 5.087 4.660 0.002 0.000 0.321 177 W C -0.288 176.079 176.519 -0.254 0.000 1.047 177 W CA -0.686 56.558 57.345 -0.168 0.000 1.216 177 W CB 1.628 31.020 29.460 -0.112 0.000 1.357 177 W HN 0.228 nan 8.180 nan 0.000 0.489 178 K N 3.666 123.914 120.400 -0.253 0.000 2.394 178 K HA 0.446 4.767 4.320 0.002 0.000 0.260 178 K C -1.376 174.975 176.600 -0.415 0.000 0.967 178 K CA -0.800 55.359 56.287 -0.212 0.000 0.855 178 K CB 1.287 33.705 32.500 -0.136 0.000 1.101 178 K HN 0.227 nan 8.250 nan 0.000 0.433 179 F N 1.352 121.259 119.950 -0.072 0.000 2.361 179 F HA 0.213 4.741 4.527 0.002 0.000 0.364 179 F C 0.496 176.277 175.800 -0.032 0.000 1.117 179 F CA -0.694 57.207 58.000 -0.165 0.000 1.071 179 F CB 1.652 40.345 39.000 -0.513 0.000 1.188 179 F HN 0.255 nan 8.300 nan 0.000 0.464 180 T N 5.398 120.008 114.554 0.094 0.000 2.762 180 T HA 0.405 4.756 4.350 0.002 0.000 0.303 180 T C 0.053 174.805 174.700 0.087 0.000 0.977 180 T CA -0.336 61.806 62.100 0.070 0.000 0.961 180 T CB 0.023 68.905 68.868 0.022 0.000 0.944 180 T HN 0.171 nan 8.240 nan 0.000 0.481 181 I N 4.567 125.181 120.570 0.072 0.000 2.379 181 I HA 0.217 4.388 4.170 0.002 0.000 0.290 181 I C 0.952 177.064 176.117 -0.009 0.000 1.063 181 I CA 0.309 61.630 61.300 0.034 0.000 1.351 181 I CB 0.655 38.599 38.000 -0.092 0.000 1.410 181 I HN 0.649 nan 8.210 nan 0.000 0.505 182 T N 4.145 118.708 114.554 0.015 0.000 3.298 182 T HA 0.415 4.766 4.350 0.002 0.000 0.318 182 T C -2.546 172.163 174.700 0.014 0.000 1.165 182 T CA -1.902 60.200 62.100 0.003 0.000 1.557 182 T CB 0.459 69.336 68.868 0.015 0.000 0.898 182 T HN 0.092 nan 8.240 nan 0.000 0.585 183 P HA 0.098 nan 4.420 nan 0.000 0.263 183 P C -1.731 175.583 177.300 0.024 0.000 1.168 183 P CA -0.619 62.491 63.100 0.017 0.000 0.759 183 P CB 0.193 31.892 31.700 -0.001 0.000 0.782 184 P HA 0.113 nan 4.420 nan 0.000 0.257 184 P C -0.606 176.738 177.300 0.073 0.000 1.325 184 P CA 0.472 63.603 63.100 0.052 0.000 0.850 184 P CB 0.283 32.011 31.700 0.047 0.000 1.324 185 T N 0.323 114.921 114.554 0.074 0.000 2.861 185 T HA 0.661 5.012 4.350 0.002 0.000 0.287 185 T C -0.646 174.125 174.700 0.119 0.000 1.003 185 T CA -0.464 61.695 62.100 0.099 0.000 0.977 185 T CB 2.091 71.005 68.868 0.076 0.000 0.996 185 T HN -0.045 nan 8.240 nan 0.000 0.448 186 A N 3.115 126.044 122.820 0.183 0.000 2.305 186 A HA 0.654 4.975 4.320 0.002 0.000 0.322 186 A C -0.109 177.565 177.584 0.151 0.000 1.187 186 A CA -0.792 51.371 52.037 0.210 0.000 0.825 186 A CB 0.615 19.853 19.000 0.397 0.000 1.164 186 A HN 0.622 nan 8.150 nan 0.000 0.498 187 Q N 1.194 121.049 119.800 0.092 0.000 2.286 187 Q HA 0.384 4.725 4.340 0.002 0.000 0.257 187 Q C -0.706 175.279 176.000 -0.025 0.000 0.941 187 Q CA -0.087 55.736 55.803 0.035 0.000 0.912 187 Q CB 1.547 30.291 28.738 0.010 0.000 1.192 187 Q HN 0.421 nan 8.270 nan 0.000 0.410 188 V N 1.647 121.526 119.914 -0.058 0.000 2.384 188 V HA 0.717 4.838 4.120 0.002 0.000 0.287 188 V C -0.332 175.649 176.094 -0.189 0.000 1.020 188 V CA -0.779 61.401 62.300 -0.200 0.000 0.850 188 V CB 1.455 33.222 31.823 -0.093 0.000 0.987 188 V HN 0.812 nan 8.190 nan 0.000 0.436 189 A N 4.078 126.732 122.820 -0.277 0.000 2.371 189 A HA 1.025 5.347 4.320 0.002 0.000 0.311 189 A C -0.316 177.015 177.584 -0.423 0.000 1.068 189 A CA -0.199 51.675 52.037 -0.273 0.000 0.744 189 A CB 1.808 20.693 19.000 -0.192 0.000 1.239 189 A HN 1.477 nan 8.150 nan 0.000 0.435 190 A N 0.975 123.466 122.820 -0.548 0.000 2.572 190 A HA 0.750 5.071 4.320 0.002 0.000 0.295 190 A C -1.471 175.752 177.584 -0.602 0.000 1.072 190 A CA -0.475 51.057 52.037 -0.841 0.000 0.691 190 A CB 1.503 19.304 19.000 -1.998 0.000 1.291 190 A HN 1.425 nan 8.150 nan 0.000 0.404 191 V N 1.970 121.572 119.914 -0.519 0.000 2.483 191 V HA 0.463 4.584 4.120 0.002 0.000 0.297 191 V C -0.624 175.235 176.094 -0.393 0.000 1.027 191 V CA -0.261 61.818 62.300 -0.368 0.000 0.855 191 V CB 1.255 32.927 31.823 -0.251 0.000 0.995 191 V HN 0.730 nan 8.190 nan 0.000 0.424 192 L N 4.721 125.686 121.223 -0.429 0.000 2.317 192 L HA 0.698 5.039 4.340 0.002 0.000 0.281 192 L C -0.223 176.372 176.870 -0.459 0.000 1.024 192 L CA -0.619 53.915 54.840 -0.510 0.000 0.810 192 L CB 1.579 43.288 42.059 -0.584 0.000 1.240 192 L HN 0.528 nan 8.230 nan 0.000 0.427 193 K N 4.162 124.238 120.400 -0.540 0.000 2.468 193 K HA 0.721 5.042 4.320 0.002 0.000 0.252 193 K C -1.367 175.084 176.600 -0.248 0.000 0.932 193 K CA -0.521 55.601 56.287 -0.274 0.000 0.794 193 K CB 3.022 35.371 32.500 -0.252 0.000 1.241 193 K HN 0.437 nan 8.250 nan 0.000 0.428 194 I N 1.736 122.324 120.570 0.029 0.000 2.647 194 I HA 0.317 4.488 4.170 0.002 0.000 0.295 194 I C -0.983 175.232 176.117 0.163 0.000 1.078 194 I CA -0.758 60.634 61.300 0.153 0.000 1.048 194 I CB 2.431 40.589 38.000 0.264 0.000 1.239 194 I HN 0.519 nan 8.210 nan 0.000 0.421 195 Q N 4.743 124.666 119.800 0.205 0.000 2.271 195 Q HA 0.658 4.999 4.340 0.002 0.000 0.268 195 Q C -2.167 174.003 176.000 0.282 0.000 1.021 195 Q CA -0.537 55.391 55.803 0.208 0.000 0.802 195 Q CB 2.809 31.649 28.738 0.170 0.000 1.282 195 Q HN 0.514 nan 8.270 nan 0.000 0.431 196 V N 3.407 123.495 119.914 0.288 0.000 2.656 196 V HA 0.455 4.576 4.120 0.002 0.000 0.307 196 V C -0.983 175.363 176.094 0.420 0.000 1.051 196 V CA -0.672 61.843 62.300 0.358 0.000 0.893 196 V CB 1.937 33.938 31.823 0.297 0.000 0.999 196 V HN 0.815 nan 8.190 nan 0.000 0.426 197 H N 3.794 123.091 119.070 0.378 0.000 2.658 197 H HA 0.497 5.055 4.556 0.002 0.000 0.337 197 H C -2.128 173.543 175.328 0.571 0.000 1.009 197 H CA -0.538 55.749 56.048 0.398 0.000 1.231 197 H CB 1.649 31.606 29.762 0.325 0.000 1.508 197 H HN 0.726 nan 8.280 nan 0.000 0.517 198 Y N 6.286 126.752 120.300 0.276 0.000 2.364 198 Y HA 0.222 4.773 4.550 0.002 0.000 0.340 198 Y C -1.251 174.714 175.900 0.109 0.000 0.975 198 Y CA -0.715 57.483 58.100 0.163 0.000 1.089 198 Y CB 0.789 39.326 38.460 0.128 0.000 1.192 198 Y HN 0.686 nan 8.280 nan 0.000 0.454 199 Y N 2.368 122.274 120.300 -0.656 0.000 2.777 199 Y HA 0.385 4.936 4.550 0.002 0.000 0.248 199 Y C -0.450 175.147 175.900 -0.505 0.000 1.127 199 Y CA -0.913 56.940 58.100 -0.412 0.000 1.149 199 Y CB -0.354 37.905 38.460 -0.334 0.000 1.230 199 Y HN 0.541 nan 8.280 nan 0.000 0.586 200 E N 2.803 122.452 120.200 -0.918 0.000 2.159 200 E HA 0.021 4.372 4.350 0.002 0.000 0.272 200 E C -0.320 176.071 176.600 -0.348 0.000 1.138 200 E CA 0.220 56.123 56.400 -0.828 0.000 0.915 200 E CB 0.052 29.425 29.700 -0.545 0.000 1.028 200 E HN 0.415 nan 8.360 nan 0.000 0.423 201 D N 2.959 123.158 120.400 -0.336 0.000 2.708 201 D HA -0.189 4.452 4.640 0.002 0.000 0.236 201 D C -0.096 176.190 176.300 -0.023 0.000 1.146 201 D CA 1.454 55.372 54.000 -0.136 0.000 0.662 201 D CB -1.142 39.600 40.800 -0.096 0.000 1.059 201 D HN 0.729 nan 8.370 nan 0.000 0.428 202 G N -0.302 108.502 108.800 0.006 0.000 2.325 202 G HA2 0.398 4.359 3.960 0.002 0.000 0.295 202 G HA3 0.398 4.359 3.960 0.002 0.000 0.295 202 G C -1.686 173.308 174.900 0.157 0.000 1.274 202 G CA -0.355 44.799 45.100 0.089 0.000 0.857 202 G HN 0.206 nan 8.290 nan 0.000 0.499 203 N N -0.573 118.247 118.700 0.201 0.000 2.629 203 N HA 0.511 5.252 4.740 0.002 0.000 0.277 203 N C -1.609 174.070 175.510 0.281 0.000 1.188 203 N CA -0.264 52.963 53.050 0.295 0.000 0.835 203 N CB 1.742 40.361 38.487 0.220 0.000 1.420 203 N HN 0.551 nan 8.380 nan 0.000 0.542 204 V N 3.374 123.513 119.914 0.375 0.000 2.540 204 V HA 0.561 4.683 4.120 0.002 0.000 0.302 204 V C -0.533 175.770 176.094 0.348 0.000 1.035 204 V CA -0.531 61.943 62.300 0.291 0.000 0.873 204 V CB 1.796 33.766 31.823 0.246 0.000 0.992 204 V HN 0.555 nan 8.190 nan 0.000 0.428 205 Q N 3.337 123.275 119.800 0.230 0.000 2.331 205 Q HA 0.559 4.900 4.340 0.002 0.000 0.272 205 Q C -1.451 174.639 176.000 0.149 0.000 1.062 205 Q CA -0.927 55.009 55.803 0.221 0.000 0.806 205 Q CB 3.224 32.051 28.738 0.148 0.000 1.312 205 Q HN 0.608 nan 8.270 nan 0.000 0.431 206 L N 2.656 123.981 121.223 0.171 0.000 2.276 206 L HA 0.507 4.848 4.340 0.002 0.000 0.286 206 L C -1.397 175.551 176.870 0.130 0.000 1.061 206 L CA -0.263 54.656 54.840 0.133 0.000 0.807 206 L CB 1.341 43.508 42.059 0.180 0.000 1.177 206 L HN 0.420 nan 8.230 nan 0.000 0.429 207 V N 4.704 124.675 119.914 0.094 0.000 2.483 207 V HA 0.729 4.851 4.120 0.002 0.000 0.297 207 V C -0.316 175.839 176.094 0.102 0.000 1.027 207 V CA -0.312 62.045 62.300 0.096 0.000 0.855 207 V CB 1.554 33.417 31.823 0.067 0.000 0.995 207 V HN 0.878 nan 8.190 nan 0.000 0.424 208 S N 3.412 119.195 115.700 0.138 0.000 2.556 208 S HA 0.881 5.352 4.470 0.002 0.000 0.271 208 S C -1.372 173.363 174.600 0.225 0.000 1.135 208 S CA -0.511 57.785 58.200 0.161 0.000 0.858 208 S CB 1.641 64.953 63.200 0.187 0.000 1.114 208 S HN 1.241 nan 8.310 nan 0.000 0.468 209 H N 0.425 119.533 119.070 0.065 0.000 3.037 209 H HA 0.712 5.269 4.556 0.002 0.000 0.336 209 H C -1.431 173.797 175.328 -0.167 0.000 1.323 209 H CA -0.888 55.112 56.048 -0.079 0.000 1.159 209 H CB 1.225 30.908 29.762 -0.132 0.000 1.882 209 H HN 0.589 nan 8.280 nan 0.000 0.535 210 K N 1.657 121.835 120.400 -0.369 0.000 2.482 210 K HA 0.284 4.605 4.320 0.002 0.000 0.251 210 K C -1.570 174.863 176.600 -0.280 0.000 0.936 210 K CA -0.851 55.186 56.287 -0.417 0.000 0.791 210 K CB 1.675 33.792 32.500 -0.638 0.000 1.213 210 K HN 0.716 nan 8.250 nan 0.000 0.428 211 D N 3.948 124.238 120.400 -0.184 0.000 2.210 211 D HA 0.314 4.955 4.640 0.002 0.000 0.249 211 D C -0.033 176.140 176.300 -0.212 0.000 1.078 211 D CA -0.191 53.702 54.000 -0.179 0.000 0.875 211 D CB 1.138 41.878 40.800 -0.100 0.000 1.175 211 D HN 0.335 nan 8.370 nan 0.000 0.440 212 I N 1.487 121.883 120.570 -0.289 0.000 2.474 212 I HA 0.279 4.450 4.170 0.002 0.000 0.294 212 I C -0.006 175.992 176.117 -0.199 0.000 1.005 212 I CA -0.573 60.579 61.300 -0.246 0.000 1.113 212 I CB 1.680 39.457 38.000 -0.372 0.000 1.289 212 I HN 0.263 nan 8.210 nan 0.000 0.436 213 Q N 4.489 124.229 119.800 -0.100 0.000 2.304 213 Q HA 0.505 4.846 4.340 0.002 0.000 0.270 213 Q C -1.843 174.148 176.000 -0.015 0.000 1.035 213 Q CA -0.370 55.390 55.803 -0.072 0.000 0.781 213 Q CB 2.523 31.226 28.738 -0.058 0.000 1.261 213 Q HN 0.686 nan 8.270 nan 0.000 0.444 214 D N 0.486 120.886 120.400 -0.000 0.000 2.851 214 D HA 0.525 5.166 4.640 0.002 0.000 0.339 214 D C -1.750 174.581 176.300 0.052 0.000 1.347 214 D CA 0.003 54.032 54.000 0.048 0.000 0.888 214 D CB 2.013 42.876 40.800 0.105 0.000 1.431 214 D HN 0.548 nan 8.370 nan 0.000 0.509 215 S N -0.720 115.032 115.700 0.086 0.000 2.537 215 S HA 0.752 5.223 4.470 0.002 0.000 0.270 215 S C -1.002 173.686 174.600 0.147 0.000 1.142 215 S CA -0.658 57.605 58.200 0.106 0.000 0.870 215 S CB 1.134 64.382 63.200 0.080 0.000 1.112 215 S HN 0.772 nan 8.310 nan 0.000 0.466 216 V N -0.845 119.188 119.914 0.198 0.000 2.962 216 V HA 0.649 4.770 4.120 0.002 0.000 0.313 216 V C -0.705 175.515 176.094 0.210 0.000 1.099 216 V CA -1.115 61.321 62.300 0.227 0.000 0.971 216 V CB 1.688 33.720 31.823 0.350 0.000 1.028 216 V HN 0.922 nan 8.190 nan 0.000 0.430 217 Q N 1.192 121.088 119.800 0.161 0.000 2.337 217 Q HA 0.417 4.758 4.340 0.002 0.000 0.270 217 Q C -0.395 175.697 176.000 0.153 0.000 1.002 217 Q CA 0.165 56.045 55.803 0.129 0.000 0.888 217 Q CB 1.999 30.789 28.738 0.086 0.000 1.222 217 Q HN 0.773 nan 8.270 nan 0.000 0.400 218 V N 2.122 122.125 119.914 0.149 0.000 2.547 218 V HA 0.533 4.654 4.120 0.002 0.000 0.299 218 V C -0.157 176.024 176.094 0.146 0.000 1.040 218 V CA 0.185 62.588 62.300 0.172 0.000 0.913 218 V CB 1.906 33.840 31.823 0.186 0.000 0.992 218 V HN 0.921 nan 8.190 nan 0.000 0.449 219 S N 2.857 118.655 115.700 0.163 0.000 4.019 219 S HA 0.349 4.820 4.470 0.002 0.000 0.199 219 S C 0.103 174.787 174.600 0.140 0.000 1.177 219 S CA 0.282 58.548 58.200 0.110 0.000 1.478 219 S CB 0.730 63.942 63.200 0.021 0.000 1.580 219 S HN 0.916 nan 8.310 nan 0.000 0.766 220 S N 2.048 117.732 115.700 -0.027 0.000 2.593 220 S HA 0.109 4.580 4.470 0.002 0.000 0.269 220 S C 0.962 175.240 174.600 -0.538 0.000 1.334 220 S CA 0.141 58.253 58.200 -0.147 0.000 1.015 220 S CB 0.245 63.352 63.200 -0.156 0.000 0.912 220 S HN 0.607 nan 8.310 nan 0.000 0.541 221 D N 3.292 123.184 120.400 -0.846 0.000 2.106 221 D HA -0.166 4.475 4.640 0.002 0.000 0.191 221 D C 1.930 177.640 176.300 -0.983 0.000 0.997 221 D CA 1.774 54.783 54.000 -1.651 0.000 0.834 221 D CB -1.054 38.977 40.800 -1.280 0.000 0.956 221 D HN 0.343 nan 8.370 nan 0.000 0.448 222 V N 0.611 120.183 119.914 -0.571 0.000 2.307 222 V HA -0.238 3.883 4.120 0.002 0.000 0.245 222 V C 2.777 178.662 176.094 -0.348 0.000 1.045 222 V CA 2.028 64.096 62.300 -0.387 0.000 1.024 222 V CB -0.841 30.830 31.823 -0.253 0.000 0.651 222 V HN 0.187 nan 8.190 nan 0.000 0.449 223 Q N 0.175 119.788 119.800 -0.312 0.000 2.167 223 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 223 Q C 2.132 177.961 176.000 -0.285 0.000 0.970 223 Q CA 2.291 57.953 55.803 -0.234 0.000 0.855 223 Q CB -0.576 28.067 28.738 -0.159 0.000 0.911 223 Q HN 0.671 nan 8.270 nan 0.000 0.438 224 T N 0.096 114.398 114.554 -0.420 0.000 2.737 224 T HA -0.062 4.289 4.350 0.002 0.000 0.265 224 T C 1.767 176.003 174.700 -0.773 0.000 1.038 224 T CA 1.250 63.022 62.100 -0.547 0.000 1.144 224 T CB -0.673 67.884 68.868 -0.519 0.000 0.866 224 T HN 0.442 nan 8.240 nan 0.000 0.434 225 A N 2.166 124.574 122.820 -0.686 0.000 1.903 225 A HA -0.263 4.058 4.320 0.002 0.000 0.219 225 A C 2.251 179.648 177.584 -0.311 0.000 1.191 225 A CA 2.085 53.823 52.037 -0.498 0.000 0.638 225 A CB -0.615 18.170 19.000 -0.359 0.000 0.823 225 A HN 0.500 nan 8.150 nan 0.000 0.451 226 K N -0.733 119.515 120.400 -0.252 0.000 2.063 226 K HA -0.155 4.166 4.320 0.002 0.000 0.208 226 K C 2.046 178.575 176.600 -0.119 0.000 1.048 226 K CA 1.423 57.618 56.287 -0.154 0.000 0.928 226 K CB -0.166 32.259 32.500 -0.125 0.000 0.713 226 K HN 0.459 nan 8.250 nan 0.000 0.442 227 E N 0.489 120.611 120.200 -0.131 0.000 2.051 227 E HA -0.158 4.193 4.350 0.002 0.000 0.192 227 E C 2.011 178.666 176.600 0.091 0.000 0.991 227 E CA 1.282 57.671 56.400 -0.018 0.000 0.799 227 E CB -0.333 29.369 29.700 0.004 0.000 0.748 227 E HN 0.378 nan 8.360 nan 0.000 0.449 228 F N 0.261 120.062 119.950 -0.249 0.000 2.095 228 F HA -0.215 4.313 4.527 0.002 0.000 0.298 228 F C 2.430 178.020 175.800 -0.349 0.000 1.104 228 F CA 0.117 57.870 58.000 -0.412 0.000 1.232 228 F CB -0.178 38.290 39.000 -0.886 0.000 0.987 228 F HN 0.023 nan 8.300 nan 0.000 0.475 229 I N 0.672 121.159 120.570 -0.137 0.000 2.286 229 I HA -0.266 3.905 4.170 0.002 0.000 0.248 229 I C 2.211 178.142 176.117 -0.311 0.000 1.115 229 I CA 1.424 62.541 61.300 -0.306 0.000 1.392 229 I CB -0.625 37.242 38.000 -0.222 0.000 1.065 229 I HN -0.063 nan 8.210 nan 0.000 0.418 230 K N 0.630 120.940 120.400 -0.150 0.000 2.057 230 K HA -0.143 4.178 4.320 0.002 0.000 0.207 230 K C 1.998 178.540 176.600 -0.098 0.000 1.049 230 K CA 1.371 57.604 56.287 -0.091 0.000 0.931 230 K CB -0.070 32.415 32.500 -0.026 0.000 0.714 230 K HN 0.103 nan 8.250 nan 0.000 0.440 231 I N 1.190 121.708 120.570 -0.088 0.000 2.179 231 I HA -0.256 3.915 4.170 0.002 0.000 0.242 231 I C 2.239 178.188 176.117 -0.281 0.000 1.088 231 I CA 1.436 62.690 61.300 -0.076 0.000 1.357 231 I CB -0.872 37.146 38.000 0.029 0.000 1.051 231 I HN 0.239 nan 8.210 nan 0.000 0.409 232 I N 0.630 120.830 120.570 -0.617 0.000 2.179 232 I HA -0.313 3.858 4.170 0.002 0.000 0.242 232 I C 2.641 178.522 176.117 -0.393 0.000 1.088 232 I CA 1.538 62.260 61.300 -0.963 0.000 1.357 232 I CB -0.383 36.908 38.000 -1.182 0.000 1.051 232 I HN 0.324 nan 8.210 nan 0.000 0.409 233 E N 1.260 121.219 120.200 -0.403 0.000 2.051 233 E HA -0.248 4.103 4.350 0.002 0.000 0.192 233 E C 1.942 178.584 176.600 0.069 0.000 0.991 233 E CA 1.488 57.820 56.400 -0.112 0.000 0.799 233 E CB 0.047 29.722 29.700 -0.042 0.000 0.748 233 E HN 0.413 nan 8.360 nan 0.000 0.449 234 N N 0.660 119.388 118.700 0.047 0.000 2.120 234 N HA -0.159 4.582 4.740 0.002 0.000 0.188 234 N C 1.629 177.244 175.510 0.175 0.000 1.024 234 N CA 1.491 54.606 53.050 0.107 0.000 0.852 234 N CB -0.560 37.978 38.487 0.086 0.000 1.003 234 N HN 0.291 nan 8.380 nan 0.000 0.424 235 A N 1.372 124.327 122.820 0.225 0.000 1.873 235 A HA -0.116 4.205 4.320 0.002 0.000 0.215 235 A C 2.086 179.923 177.584 0.422 0.000 1.186 235 A CA 1.318 53.565 52.037 0.350 0.000 0.616 235 A CB -0.490 18.856 19.000 0.576 0.000 0.823 235 A HN 0.324 nan 8.150 nan 0.000 0.442 236 E N -0.043 120.445 120.200 0.479 0.000 2.077 236 E HA -0.184 4.167 4.350 0.002 0.000 0.193 236 E C 1.765 178.603 176.600 0.396 0.000 0.989 236 E CA 1.145 57.891 56.400 0.577 0.000 0.800 236 E CB -0.263 29.797 29.700 0.600 0.000 0.746 236 E HN 0.511 nan 8.360 nan 0.000 0.452 237 N N 1.118 119.978 118.700 0.266 0.000 2.120 237 N HA -0.191 4.550 4.740 0.002 0.000 0.188 237 N C 1.699 177.321 175.510 0.188 0.000 1.024 237 N CA 0.982 54.140 53.050 0.181 0.000 0.852 237 N CB -0.245 38.329 38.487 0.145 0.000 1.003 237 N HN 0.298 nan 8.380 nan 0.000 0.424 238 E N -0.549 119.784 120.200 0.222 0.000 2.110 238 E HA -0.230 4.121 4.350 0.002 0.000 0.193 238 E C 1.765 178.524 176.600 0.264 0.000 0.988 238 E CA 0.834 57.358 56.400 0.206 0.000 0.804 238 E CB -0.131 29.688 29.700 0.198 0.000 0.745 238 E HN 0.387 nan 8.360 nan 0.000 0.458 239 Y N 1.422 121.841 120.300 0.199 0.000 2.184 239 Y HA -0.140 4.411 4.550 0.002 0.000 0.290 239 Y C 2.062 178.092 175.900 0.217 0.000 1.129 239 Y CA 1.981 60.209 58.100 0.214 0.000 1.144 239 Y CB -0.467 38.175 38.460 0.302 0.000 0.995 239 Y HN 0.064 nan 8.280 nan 0.000 0.513 240 Q N -0.783 119.097 119.800 0.133 0.000 2.096 240 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 240 Q C 2.143 178.146 176.000 0.004 0.000 0.982 240 Q CA 2.391 58.189 55.803 -0.009 0.000 0.850 240 Q CB -0.348 28.399 28.738 0.015 0.000 0.901 240 Q HN 0.405 nan 8.270 nan 0.000 0.422 241 T N 0.651 115.240 114.554 0.057 0.000 2.746 241 T HA -0.165 4.187 4.350 0.002 0.000 0.267 241 T C 1.883 176.618 174.700 0.057 0.000 1.039 241 T CA 1.241 63.372 62.100 0.051 0.000 1.142 241 T CB -0.303 68.605 68.868 0.066 0.000 0.866 241 T HN 0.422 nan 8.240 nan 0.000 0.444 242 A N 0.870 123.738 122.820 0.081 0.000 1.930 242 A HA 0.013 4.334 4.320 0.002 0.000 0.217 242 A C 2.263 179.883 177.584 0.060 0.000 1.175 242 A CA 1.064 53.151 52.037 0.084 0.000 0.627 242 A CB -0.721 18.359 19.000 0.133 0.000 0.815 242 A HN 0.520 nan 8.150 nan 0.000 0.443 243 I N -0.381 120.197 120.570 0.012 0.000 2.179 243 I HA -0.236 3.935 4.170 0.002 0.000 0.242 243 I C 2.691 178.910 176.117 0.170 0.000 1.088 243 I CA 1.486 62.811 61.300 0.042 0.000 1.357 243 I CB -0.243 37.723 38.000 -0.057 0.000 1.051 243 I HN 0.227 nan 8.210 nan 0.000 0.409 244 S N 0.190 115.949 115.700 0.099 0.000 2.382 244 S HA -0.209 4.262 4.470 0.002 0.000 0.228 244 S C 1.836 176.504 174.600 0.113 0.000 1.027 244 S CA 1.353 59.607 58.200 0.090 0.000 0.991 244 S CB -0.292 62.915 63.200 0.011 0.000 0.823 244 S HN 0.469 nan 8.310 nan 0.000 0.469 245 E N 1.089 121.338 120.200 0.082 0.000 2.110 245 E HA -0.103 4.248 4.350 0.002 0.000 0.193 245 E C 1.758 178.400 176.600 0.070 0.000 0.988 245 E CA 0.825 57.266 56.400 0.067 0.000 0.804 245 E CB -0.155 29.577 29.700 0.053 0.000 0.745 245 E HN 0.365 nan 8.360 nan 0.000 0.458 246 N N 0.307 119.048 118.700 0.068 0.000 2.142 246 N HA -0.140 4.601 4.740 0.002 0.000 0.186 246 N C 1.585 177.091 175.510 -0.006 0.000 1.023 246 N CA 1.006 54.064 53.050 0.013 0.000 0.852 246 N CB -0.481 37.986 38.487 -0.033 0.000 0.998 246 N HN 0.235 nan 8.380 nan 0.000 0.424 247 Y N 1.346 121.638 120.300 -0.014 0.000 2.114 247 Y HA -0.254 4.297 4.550 0.002 0.000 0.282 247 Y C 2.748 178.638 175.900 -0.017 0.000 1.165 247 Y CA 1.726 59.811 58.100 -0.024 0.000 1.148 247 Y CB -0.229 38.208 38.460 -0.038 0.000 0.972 247 Y HN 0.107 nan 8.280 nan 0.000 0.504 248 Q N -0.363 119.530 119.800 0.155 0.000 2.079 248 Q HA -0.136 4.205 4.340 0.002 0.000 0.200 248 Q C 2.107 178.147 176.000 0.066 0.000 0.974 248 Q CA 2.358 58.215 55.803 0.091 0.000 0.840 248 Q CB -0.427 28.350 28.738 0.064 0.000 0.898 248 Q HN 0.350 nan 8.270 nan 0.000 0.430 249 T N 0.238 114.822 114.554 0.051 0.000 2.777 249 T HA -0.096 4.256 4.350 0.002 0.000 0.266 249 T C 1.704 176.426 174.700 0.037 0.000 1.040 249 T CA 1.507 63.630 62.100 0.037 0.000 1.141 249 T CB -0.178 68.705 68.868 0.026 0.000 0.868 249 T HN 0.291 nan 8.240 nan 0.000 0.444 250 M N 1.087 120.698 119.600 0.018 0.000 2.149 250 M HA -0.101 4.381 4.480 0.002 0.000 0.261 250 M C 2.550 178.898 176.300 0.079 0.000 1.064 250 M CA 1.303 56.613 55.300 0.017 0.000 1.102 250 M CB -0.373 32.186 32.600 -0.069 0.000 1.369 250 M HN 0.165 nan 8.290 nan 0.000 0.408 251 S N 0.068 115.814 115.700 0.077 0.000 2.362 251 S HA -0.089 4.382 4.470 0.002 0.000 0.221 251 S C 1.303 175.992 174.600 0.148 0.000 1.032 251 S CA 1.081 59.350 58.200 0.115 0.000 0.973 251 S CB -0.228 63.020 63.200 0.079 0.000 0.849 251 S HN 0.426 nan 8.310 nan 0.000 0.465 252 D N 0.335 120.793 120.400 0.095 0.000 2.333 252 D HA 0.138 4.779 4.640 0.002 0.000 0.208 252 D C 1.381 177.718 176.300 0.060 0.000 0.984 252 D CA 0.779 54.824 54.000 0.074 0.000 0.873 252 D CB 0.177 41.008 40.800 0.051 0.000 0.935 252 D HN 0.327 nan 8.370 nan 0.000 0.521 253 T N -1.092 113.501 114.554 0.064 0.000 3.330 253 T HA 0.020 4.371 4.350 0.002 0.000 0.240 253 T C 1.900 176.628 174.700 0.047 0.000 0.988 253 T CA 0.467 62.593 62.100 0.043 0.000 1.253 253 T CB -0.269 68.618 68.868 0.032 0.000 1.163 253 T HN -0.091 nan 8.240 nan 0.000 0.382 254 T N 2.652 117.244 114.554 0.063 0.000 2.674 254 T HA -0.027 4.324 4.350 0.002 0.000 0.265 254 T C 1.632 176.392 174.700 0.101 0.000 1.039 254 T CA 1.268 63.408 62.100 0.066 0.000 1.150 254 T CB -0.519 68.386 68.868 0.062 0.000 0.864 254 T HN 0.228 nan 8.240 nan 0.000 0.427 255 F N 2.279 122.225 119.950 -0.006 0.000 2.102 255 F HA -0.023 4.505 4.527 0.002 0.000 0.298 255 F C 2.186 177.986 175.800 -0.000 0.000 1.105 255 F CA 1.199 59.197 58.000 -0.003 0.000 1.239 255 F CB -0.314 38.685 39.000 -0.002 0.000 0.991 255 F HN -0.033 nan 8.300 nan 0.000 0.474 256 K N 0.063 120.410 120.400 -0.089 0.000 2.063 256 K HA -0.171 4.150 4.320 0.002 0.000 0.208 256 K C 2.225 178.723 176.600 -0.169 0.000 1.048 256 K CA 1.389 57.570 56.287 -0.176 0.000 0.928 256 K CB -0.608 31.869 32.500 -0.040 0.000 0.713 256 K HN 0.359 nan 8.250 nan 0.000 0.442 257 A N 1.080 123.846 122.820 -0.092 0.000 2.067 257 A HA -0.062 4.259 4.320 0.002 0.000 0.219 257 A C 2.024 179.555 177.584 -0.087 0.000 1.158 257 A CA 0.924 52.919 52.037 -0.070 0.000 0.661 257 A CB -0.398 18.583 19.000 -0.031 0.000 0.801 257 A HN 0.148 nan 8.150 nan 0.000 0.452 258 L N -1.680 119.472 121.223 -0.119 0.000 2.056 258 L HA 0.010 4.351 4.340 0.002 0.000 0.207 258 L C 1.510 178.304 176.870 -0.127 0.000 1.078 258 L CA 0.974 55.754 54.840 -0.101 0.000 0.749 258 L CB -0.053 41.961 42.059 -0.074 0.000 0.901 258 L HN 0.398 nan 8.230 nan 0.000 0.433 259 R N -0.469 119.903 120.500 -0.213 0.000 2.535 259 R HA 0.326 4.667 4.340 0.002 0.000 0.274 259 R C -0.832 175.352 176.300 -0.193 0.000 1.090 259 R CA -0.688 55.308 56.100 -0.174 0.000 0.930 259 R CB 1.544 31.752 30.300 -0.154 0.000 1.223 259 R HN -0.003 nan 8.270 nan 0.000 0.441 260 R N 2.080 122.507 120.500 -0.121 0.000 2.694 260 R HA 0.014 4.355 4.340 0.002 0.000 0.268 260 R C 0.939 177.185 176.300 -0.090 0.000 1.061 260 R CA 0.082 56.123 56.100 -0.099 0.000 1.133 260 R CB 0.670 30.930 30.300 -0.067 0.000 1.020 260 R HN 0.662 nan 8.270 nan 0.000 0.475 261 Q N 0.585 120.342 119.800 -0.070 0.000 2.083 261 Q HA -0.001 4.340 4.340 0.002 0.000 0.198 261 Q C 0.269 176.256 176.000 -0.022 0.000 0.969 261 Q CA 1.063 56.843 55.803 -0.039 0.000 0.838 261 Q CB 0.167 28.893 28.738 -0.020 0.000 0.900 261 Q HN 0.416 nan 8.270 nan 0.000 0.436 262 L N -0.285 120.922 121.223 -0.026 0.000 2.415 262 L HA 0.448 4.789 4.340 0.002 0.000 0.256 262 L C -2.463 174.387 176.870 -0.033 0.000 1.010 262 L CA -2.520 52.307 54.840 -0.022 0.000 0.826 262 L CB 2.089 44.140 42.059 -0.014 0.000 1.405 262 L HN -0.142 nan 8.230 nan 0.000 0.410 263 P HA 0.004 nan 4.420 nan 0.000 0.271 263 P C 0.919 178.194 177.300 -0.042 0.000 1.244 263 P CA -0.488 62.582 63.100 -0.050 0.000 0.793 263 P CB 0.460 32.119 31.700 -0.068 0.000 0.984 264 V N -1.617 118.272 119.914 -0.042 0.000 2.568 264 V HA -0.240 3.882 4.120 0.002 0.000 0.253 264 V C 1.801 177.876 176.094 -0.031 0.000 1.072 264 V CA 2.437 64.717 62.300 -0.034 0.000 1.084 264 V CB -2.577 29.226 31.823 -0.034 0.000 0.676 264 V HN 0.698 nan 8.190 nan 0.000 0.469 265 T N -2.507 112.025 114.554 -0.037 0.000 3.025 265 T HA -0.112 4.239 4.350 0.002 0.000 0.270 265 T C 1.298 175.982 174.700 -0.025 0.000 1.126 265 T CA 0.936 63.016 62.100 -0.033 0.000 1.105 265 T CB -0.636 68.207 68.868 -0.041 0.000 0.884 265 T HN 0.627 nan 8.240 nan 0.000 0.522 266 R N 0.140 120.626 120.500 -0.024 0.000 3.770 266 R HA -0.131 4.210 4.340 0.002 0.000 0.305 266 R C -0.083 176.209 176.300 -0.012 0.000 1.184 266 R CA 1.022 57.112 56.100 -0.016 0.000 0.823 266 R CB -2.613 27.680 30.300 -0.012 0.000 1.285 266 R HN 0.579 nan 8.270 nan 0.000 0.499 267 T N -0.595 113.948 114.554 -0.017 0.000 2.896 267 T HA 0.398 4.749 4.350 0.002 0.000 0.297 267 T C -0.406 174.286 174.700 -0.014 0.000 1.108 267 T CA -0.893 61.201 62.100 -0.010 0.000 1.004 267 T CB 1.440 70.302 68.868 -0.011 0.000 1.159 267 T HN 0.095 nan 8.240 nan 0.000 0.499 268 K N 1.991 122.394 120.400 0.005 0.000 2.344 268 K HA 0.245 4.566 4.320 0.002 0.000 0.260 268 K C 0.346 176.928 176.600 -0.030 0.000 0.988 268 K CA -0.159 56.137 56.287 0.015 0.000 0.909 268 K CB 0.338 32.880 32.500 0.069 0.000 0.968 268 K HN 0.513 nan 8.250 nan 0.000 0.505 269 I N 1.597 122.114 120.570 -0.090 0.000 2.648 269 I HA -0.127 4.044 4.170 0.002 0.000 0.284 269 I C 0.632 176.608 176.117 -0.234 0.000 1.153 269 I CA 0.148 61.270 61.300 -0.297 0.000 1.426 269 I CB 0.236 37.814 38.000 -0.702 0.000 1.381 269 I HN 0.514 nan 8.210 nan 0.000 0.571 270 D N 5.910 126.187 120.400 -0.205 0.000 2.411 270 D HA 0.059 4.700 4.640 0.002 0.000 0.225 270 D C 0.447 176.689 176.300 -0.097 0.000 1.156 270 D CA -0.230 53.728 54.000 -0.070 0.000 0.874 270 D CB 0.422 41.198 40.800 -0.040 0.000 1.034 270 D HN 0.332 nan 8.370 nan 0.000 0.502 271 W N 2.760 124.059 121.300 -0.001 0.000 2.402 271 W HA -0.090 4.571 4.660 0.002 0.000 0.286 271 W C 1.777 178.296 176.519 -0.000 0.000 1.221 271 W CA 0.110 57.455 57.345 -0.001 0.000 1.257 271 W CB -0.149 29.311 29.460 0.000 0.000 1.120 271 W HN 0.394 nan 8.180 nan 0.000 0.551 272 N N 0.554 119.368 118.700 0.189 0.000 2.166 272 N HA -0.181 4.560 4.740 0.002 0.000 0.186 272 N C 1.539 177.084 175.510 0.059 0.000 1.019 272 N CA 1.474 54.590 53.050 0.110 0.000 0.856 272 N CB -0.785 37.749 38.487 0.078 0.000 0.993 272 N HN 0.224 nan 8.380 nan 0.000 0.426 273 K N 0.563 120.976 120.400 0.023 0.000 2.026 273 K HA -0.056 4.266 4.320 0.002 0.000 0.208 273 K C 1.891 178.474 176.600 -0.029 0.000 1.048 273 K CA 0.835 57.113 56.287 -0.014 0.000 0.929 273 K CB -0.235 32.240 32.500 -0.043 0.000 0.713 273 K HN -0.020 nan 8.250 nan 0.000 0.439 274 I N 1.247 121.781 120.570 -0.062 0.000 2.423 274 I HA -0.213 3.958 4.170 0.002 0.000 0.254 274 I C 1.574 177.689 176.117 -0.002 0.000 1.151 274 I CA 1.197 62.445 61.300 -0.087 0.000 1.421 274 I CB 0.092 37.958 38.000 -0.223 0.000 1.079 274 I HN 0.204 nan 8.210 nan 0.000 0.431 275 L N -0.983 120.269 121.223 0.047 0.000 2.509 275 L HA 0.060 4.401 4.340 0.002 0.000 0.222 275 L C 1.431 178.322 176.870 0.036 0.000 1.123 275 L CA -0.183 54.696 54.840 0.064 0.000 0.856 275 L CB -0.471 41.645 42.059 0.095 0.000 0.985 275 L HN 0.034 nan 8.230 nan 0.000 0.456 276 S N 0.000 115.712 115.700 0.020 0.000 2.498 276 S HA 0.000 4.471 4.470 0.002 0.000 0.327 276 S CA 0.000 58.207 58.200 0.011 0.000 1.107 276 S CB 0.000 63.202 63.200 0.003 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517