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 3adz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTMMDMNFKY CHKIMKKHSK SFSYAFDLLP EDQRKAVWAI YAVCRKIDDS DATA SEQUENCE IDVYGDIQFL NQIKEDIQSI EKYPYEYHHF QSDRRIMMAL QHVAQHKNIA DATA SEQUENCE FQSFYNLIDT VYKDQHFTMF ETDAELFGAC YGVAGTVGEV LTPILSDHET DATA SEQUENCE HQTYDVARRL GESLQLINIL RDVGEDFENE RIYFSKQRLK QYEVDIAEVY DATA SEQUENCE QNGVNNHYID LWEYYAAIAE KDFRDVMDQI KVFSIEAQPI IELAARIYIE DATA SEQUENCE ILDEVRQANY TLHERVFVEK RKKAKLFHEI NSKY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.330 55.300 0.051 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 T N -1.283 113.306 114.554 0.058 0.000 2.788 2 T HA 0.535 4.884 4.350 -0.001 0.000 0.280 2 T C 1.266 176.007 174.700 0.069 0.000 0.984 2 T CA -0.619 61.516 62.100 0.059 0.000 0.972 2 T CB 1.265 70.170 68.868 0.061 0.000 1.039 2 T HN 0.727 nan 8.240 nan 0.000 0.530 3 M N -0.066 119.573 119.600 0.066 0.000 2.080 3 M HA -0.053 4.427 4.480 -0.001 0.000 0.260 3 M C 2.364 178.714 176.300 0.083 0.000 1.068 3 M CA 1.786 57.127 55.300 0.068 0.000 1.109 3 M CB -0.469 32.171 32.600 0.066 0.000 1.342 3 M HN 0.715 nan 8.290 nan 0.000 0.405 4 M N 0.725 120.379 119.600 0.090 0.000 2.159 4 M HA -0.204 4.275 4.480 -0.001 0.000 0.263 4 M C 1.268 177.701 176.300 0.221 0.000 1.063 4 M CA 1.856 57.220 55.300 0.108 0.000 1.110 4 M CB -0.532 32.100 32.600 0.053 0.000 1.374 4 M HN 0.126 nan 8.290 nan 0.000 0.411 5 D N -0.380 120.128 120.400 0.180 0.000 2.123 5 D HA -0.198 4.441 4.640 -0.001 0.000 0.196 5 D C 2.019 178.456 176.300 0.227 0.000 0.992 5 D CA 1.618 55.747 54.000 0.215 0.000 0.833 5 D CB -0.323 40.555 40.800 0.130 0.000 0.954 5 D HN 0.444 nan 8.370 nan 0.000 0.455 6 M N 0.453 120.145 119.600 0.152 0.000 2.117 6 M HA -0.148 4.332 4.480 -0.001 0.000 0.262 6 M C 1.742 178.129 176.300 0.145 0.000 1.065 6 M CA 0.962 56.337 55.300 0.126 0.000 1.114 6 M CB -0.102 32.544 32.600 0.076 0.000 1.361 6 M HN -0.048 nan 8.290 nan 0.000 0.408 7 N N 0.200 118.967 118.700 0.112 0.000 2.069 7 N HA -0.144 4.596 4.740 -0.001 0.000 0.191 7 N C 1.502 177.054 175.510 0.069 0.000 1.031 7 N CA 1.581 54.661 53.050 0.051 0.000 0.852 7 N CB -0.558 37.878 38.487 -0.084 0.000 1.018 7 N HN 0.290 nan 8.380 nan 0.000 0.423 8 F N 1.361 121.421 119.950 0.183 0.000 2.259 8 F HA 0.020 4.546 4.527 -0.001 0.000 0.298 8 F C 2.367 178.326 175.800 0.264 0.000 1.088 8 F CA 0.738 58.908 58.000 0.283 0.000 1.358 8 F CB -0.164 39.026 39.000 0.317 0.000 1.040 8 F HN -0.009 nan 8.300 nan 0.000 0.505 9 K N -0.471 120.134 120.400 0.341 0.000 2.097 9 K HA -0.271 4.049 4.320 -0.001 0.000 0.206 9 K C 2.203 178.857 176.600 0.090 0.000 1.049 9 K CA 1.553 57.936 56.287 0.159 0.000 0.933 9 K CB -0.520 32.065 32.500 0.141 0.000 0.717 9 K HN 0.293 nan 8.250 nan 0.000 0.442 10 Y N 0.940 121.256 120.300 0.028 0.000 2.181 10 Y HA -0.247 4.303 4.550 -0.001 0.000 0.288 10 Y C 2.061 177.965 175.900 0.007 0.000 1.146 10 Y CA 1.328 59.427 58.100 -0.002 0.000 1.164 10 Y CB -0.602 37.861 38.460 0.005 0.000 0.982 10 Y HN 0.165 nan 8.280 nan 0.000 0.515 11 C N -0.266 118.979 119.300 -0.091 0.000 2.425 11 C HA -0.203 4.257 4.460 -0.001 0.000 0.277 11 C C 2.717 177.636 174.990 -0.119 0.000 1.280 11 C CA 1.585 60.544 59.018 -0.099 0.000 1.744 11 C CB -1.674 26.153 27.740 0.146 0.000 1.989 11 C HN 0.704 nan 8.230 nan 0.000 0.491 12 H N 0.997 119.813 119.070 -0.423 0.000 2.321 12 H HA -0.184 4.372 4.556 -0.001 0.000 0.300 12 H C 2.456 177.453 175.328 -0.551 0.000 1.087 12 H CA 1.747 57.223 56.048 -0.953 0.000 1.319 12 H CB -0.133 28.671 29.762 -1.598 0.000 1.379 12 H HN 0.452 nan 8.280 nan 0.000 0.501 13 K N 0.730 120.886 120.400 -0.408 0.000 2.044 13 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 13 K C 2.256 178.692 176.600 -0.274 0.000 1.049 13 K CA 1.916 57.995 56.287 -0.347 0.000 0.927 13 K CB -0.142 32.245 32.500 -0.189 0.000 0.713 13 K HN 0.330 nan 8.250 nan 0.000 0.443 14 I N 0.830 121.247 120.570 -0.254 0.000 2.163 14 I HA -0.330 3.840 4.170 -0.001 0.000 0.243 14 I C 2.771 178.906 176.117 0.030 0.000 1.085 14 I CA 1.545 62.814 61.300 -0.052 0.000 1.347 14 I CB -0.214 37.728 38.000 -0.098 0.000 1.044 14 I HN 0.384 nan 8.210 nan 0.000 0.408 15 M N 0.819 120.332 119.600 -0.145 0.000 2.086 15 M HA -0.243 4.236 4.480 -0.001 0.000 0.261 15 M C 2.264 178.382 176.300 -0.303 0.000 1.067 15 M CA 1.905 56.923 55.300 -0.469 0.000 1.116 15 M CB -0.082 32.231 32.600 -0.477 0.000 1.348 15 M HN 0.025 nan 8.290 nan 0.000 0.407 16 K N 0.066 120.307 120.400 -0.265 0.000 2.103 16 K HA -0.224 4.096 4.320 -0.001 0.000 0.207 16 K C 2.044 178.532 176.600 -0.188 0.000 1.048 16 K CA 1.720 57.870 56.287 -0.229 0.000 0.930 16 K CB -0.273 32.014 32.500 -0.354 0.000 0.716 16 K HN 0.361 nan 8.250 nan 0.000 0.444 17 K N 0.262 120.531 120.400 -0.218 0.000 2.025 17 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 17 K C 1.710 178.142 176.600 -0.280 0.000 1.049 17 K CA 1.332 57.447 56.287 -0.286 0.000 0.933 17 K CB 0.106 32.366 32.500 -0.401 0.000 0.714 17 K HN 0.264 nan 8.250 nan 0.000 0.438 18 H N -1.624 117.428 119.070 -0.030 0.000 2.654 18 H HA 0.173 4.729 4.556 -0.001 0.000 0.264 18 H C 0.086 175.465 175.328 0.086 0.000 0.954 18 H CA 0.314 56.397 56.048 0.059 0.000 1.199 18 H CB 1.088 30.955 29.762 0.176 0.000 1.446 18 H HN 0.007 nan 8.280 nan 0.000 0.516 19 S N 1.233 116.989 115.700 0.093 0.000 2.216 19 S HA 0.167 4.636 4.470 -0.001 0.000 0.156 19 S C 0.967 175.577 174.600 0.017 0.000 1.665 19 S CA -0.578 57.677 58.200 0.091 0.000 1.262 19 S CB 0.187 63.420 63.200 0.055 0.000 1.207 19 S HN 0.058 nan 8.310 nan 0.000 0.427 20 K N 0.977 121.379 120.400 0.005 0.000 2.103 20 K HA -0.014 4.306 4.320 -0.001 0.000 0.207 20 K C 1.887 178.489 176.600 0.005 0.000 1.048 20 K CA 1.255 57.539 56.287 -0.004 0.000 0.930 20 K CB -0.501 31.985 32.500 -0.022 0.000 0.716 20 K HN 0.448 nan 8.250 nan 0.000 0.444 21 S N 0.740 116.395 115.700 -0.074 0.000 2.345 21 S HA -0.030 4.439 4.470 -0.001 0.000 0.219 21 S C 1.854 176.391 174.600 -0.106 0.000 1.031 21 S CA 0.993 59.101 58.200 -0.154 0.000 0.984 21 S CB -0.281 62.756 63.200 -0.273 0.000 0.874 21 S HN 0.153 nan 8.310 nan 0.000 0.451 22 F N 1.682 121.694 119.950 0.103 0.000 2.259 22 F HA 0.055 4.582 4.527 -0.001 0.000 0.298 22 F C 2.796 178.693 175.800 0.162 0.000 1.088 22 F CA 0.412 58.487 58.000 0.125 0.000 1.358 22 F CB -1.215 37.934 39.000 0.250 0.000 1.040 22 F HN 0.167 nan 8.300 nan 0.000 0.505 23 S N -0.662 115.183 115.700 0.240 0.000 2.359 23 S HA -0.291 4.178 4.470 -0.001 0.000 0.224 23 S C 2.153 176.848 174.600 0.159 0.000 1.035 23 S CA 1.269 59.580 58.200 0.185 0.000 1.018 23 S CB -0.765 62.476 63.200 0.068 0.000 0.876 23 S HN 0.425 nan 8.310 nan 0.000 0.448 24 Y N 1.848 122.147 120.300 -0.002 0.000 2.081 24 Y HA -0.211 4.338 4.550 -0.001 0.000 0.280 24 Y C 2.417 178.227 175.900 -0.149 0.000 1.163 24 Y CA 1.870 59.931 58.100 -0.066 0.000 1.135 24 Y CB -0.836 37.574 38.460 -0.084 0.000 0.970 24 Y HN 0.351 nan 8.280 nan 0.000 0.498 25 A N -0.597 122.211 122.820 -0.020 0.000 1.840 25 A HA -0.111 4.209 4.320 -0.001 0.000 0.214 25 A C 1.951 179.344 177.584 -0.318 0.000 1.198 25 A CA 1.571 53.437 52.037 -0.286 0.000 0.608 25 A CB -1.349 17.390 19.000 -0.434 0.000 0.839 25 A HN 0.460 nan 8.150 nan 0.000 0.443 26 F N 0.836 120.788 119.950 0.004 0.000 2.365 26 F HA -0.070 4.457 4.527 -0.001 0.000 0.300 26 F C 1.605 177.380 175.800 -0.042 0.000 1.090 26 F CA 1.078 59.059 58.000 -0.031 0.000 1.408 26 F CB -0.491 38.512 39.000 0.005 0.000 1.060 26 F HN 0.193 nan 8.300 nan 0.000 0.534 27 D N 0.125 120.618 120.400 0.155 0.000 2.309 27 D HA -0.097 4.543 4.640 -0.001 0.000 0.212 27 D C 2.060 178.339 176.300 -0.036 0.000 0.968 27 D CA 0.870 54.940 54.000 0.117 0.000 0.882 27 D CB -0.281 40.610 40.800 0.151 0.000 0.918 27 D HN 0.273 nan 8.370 nan 0.000 0.503 28 L N -0.152 120.992 121.223 -0.131 0.000 2.554 28 L HA 0.077 4.417 4.340 -0.001 0.000 0.226 28 L C 0.867 177.675 176.870 -0.103 0.000 1.137 28 L CA -0.100 54.643 54.840 -0.162 0.000 0.863 28 L CB -0.163 41.709 42.059 -0.312 0.000 0.985 28 L HN -0.057 nan 8.230 nan 0.000 0.451 29 L N 0.426 121.598 121.223 -0.085 0.000 2.482 29 L HA 0.087 4.427 4.340 -0.001 0.000 0.273 29 L C -1.798 174.996 176.870 -0.125 0.000 1.228 29 L CA -1.688 53.097 54.840 -0.092 0.000 0.827 29 L CB -0.295 41.710 42.059 -0.091 0.000 1.099 29 L HN -0.172 nan 8.230 nan 0.000 0.494 30 P HA -0.045 nan 4.420 nan 0.000 0.268 30 P C 0.256 177.435 177.300 -0.201 0.000 1.208 30 P CA -0.088 62.934 63.100 -0.129 0.000 0.777 30 P CB 0.591 32.227 31.700 -0.108 0.000 0.875 31 E N 1.609 121.688 120.200 -0.203 0.000 2.065 31 E HA -0.273 4.077 4.350 -0.001 0.000 0.201 31 E C 1.125 177.497 176.600 -0.381 0.000 1.016 31 E CA 2.085 58.314 56.400 -0.285 0.000 0.818 31 E CB -0.602 28.974 29.700 -0.207 0.000 0.749 31 E HN 0.390 nan 8.360 nan 0.000 0.453 32 D N -0.423 119.799 120.400 -0.296 0.000 2.144 32 D HA -0.128 4.512 4.640 -0.001 0.000 0.200 32 D C 1.991 178.096 176.300 -0.324 0.000 0.978 32 D CA 1.016 54.828 54.000 -0.314 0.000 0.833 32 D CB -0.178 40.486 40.800 -0.227 0.000 0.961 32 D HN 0.376 nan 8.370 nan 0.000 0.470 33 Q N -0.063 119.567 119.800 -0.282 0.000 2.096 33 Q HA -0.055 4.285 4.340 -0.001 0.000 0.197 33 Q C 2.243 178.018 176.000 -0.375 0.000 0.964 33 Q CA 0.833 56.476 55.803 -0.266 0.000 0.838 33 Q CB -0.012 28.612 28.738 -0.190 0.000 0.906 33 Q HN 0.344 nan 8.270 nan 0.000 0.444 34 R N 0.972 121.179 120.500 -0.488 0.000 2.092 34 R HA -0.075 4.264 4.340 -0.001 0.000 0.231 34 R C 1.761 177.298 176.300 -1.273 0.000 1.119 34 R CA 1.268 56.926 56.100 -0.735 0.000 0.970 34 R CB -0.233 29.655 30.300 -0.687 0.000 0.864 34 R HN 0.026 nan 8.270 nan 0.000 0.440 35 K N 0.888 120.572 120.400 -1.192 0.000 2.063 35 K HA -0.078 4.242 4.320 -0.001 0.000 0.208 35 K C 2.336 178.748 176.600 -0.312 0.000 1.048 35 K CA 1.615 57.289 56.287 -1.022 0.000 0.928 35 K CB -0.236 31.626 32.500 -1.064 0.000 0.713 35 K HN 0.322 nan 8.250 nan 0.000 0.442 36 A N 0.935 123.596 122.820 -0.265 0.000 1.902 36 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 36 A C 2.348 179.910 177.584 -0.037 0.000 1.181 36 A CA 1.443 53.461 52.037 -0.032 0.000 0.623 36 A CB -0.644 18.305 19.000 -0.086 0.000 0.818 36 A HN 0.081 nan 8.150 nan 0.000 0.443 37 V N -1.400 118.403 119.914 -0.186 0.000 2.295 37 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 37 V C 2.434 178.596 176.094 0.113 0.000 1.049 37 V CA 1.757 63.962 62.300 -0.158 0.000 1.024 37 V CB -1.043 30.582 31.823 -0.331 0.000 0.648 37 V HN 0.775 nan 8.190 nan 0.000 0.447 38 W N 0.318 121.650 121.300 0.053 0.000 2.335 38 W HA -0.172 4.488 4.660 -0.001 0.000 0.311 38 W C 2.746 179.359 176.519 0.156 0.000 1.213 38 W CA 1.514 58.934 57.345 0.125 0.000 1.274 38 W CB -1.618 27.930 29.460 0.147 0.000 1.148 38 W HN 0.315 nan 8.180 nan 0.000 0.498 39 A N 0.164 123.225 122.820 0.402 0.000 1.873 39 A HA -0.144 4.176 4.320 -0.001 0.000 0.215 39 A C 2.075 179.743 177.584 0.141 0.000 1.186 39 A CA 1.851 54.011 52.037 0.206 0.000 0.616 39 A CB -0.999 18.111 19.000 0.184 0.000 0.823 39 A HN 0.207 nan 8.150 nan 0.000 0.442 40 I N -2.052 118.607 120.570 0.148 0.000 2.226 40 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 40 I C 2.435 178.609 176.117 0.096 0.000 1.100 40 I CA 1.788 63.168 61.300 0.133 0.000 1.374 40 I CB -0.434 37.593 38.000 0.044 0.000 1.057 40 I HN 0.529 nan 8.210 nan 0.000 0.413 41 Y N 1.605 121.926 120.300 0.034 0.000 2.081 41 Y HA -0.372 4.178 4.550 -0.001 0.000 0.280 41 Y C 2.549 178.465 175.900 0.025 0.000 1.163 41 Y CA 1.885 60.002 58.100 0.030 0.000 1.135 41 Y CB -0.414 38.093 38.460 0.079 0.000 0.970 41 Y HN 0.138 nan 8.280 nan 0.000 0.498 42 A N -0.805 122.123 122.820 0.181 0.000 1.933 42 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 42 A C 2.325 179.865 177.584 -0.072 0.000 1.175 42 A CA 1.930 54.003 52.037 0.059 0.000 0.628 42 A CB -1.332 17.689 19.000 0.035 0.000 0.814 42 A HN 0.365 nan 8.150 nan 0.000 0.444 43 V N -0.739 119.130 119.914 -0.076 0.000 2.287 43 V HA -0.351 3.768 4.120 -0.001 0.000 0.248 43 V C 2.659 178.676 176.094 -0.128 0.000 1.053 43 V CA 2.174 64.391 62.300 -0.138 0.000 1.027 43 V CB -1.211 30.475 31.823 -0.228 0.000 0.646 43 V HN 0.709 nan 8.190 nan 0.000 0.447 44 C N -0.342 118.890 119.300 -0.113 0.000 2.425 44 C HA -0.128 4.331 4.460 -0.001 0.000 0.277 44 C C 2.963 177.811 174.990 -0.237 0.000 1.280 44 C CA 1.326 60.259 59.018 -0.141 0.000 1.744 44 C CB -1.053 26.573 27.740 -0.190 0.000 1.989 44 C HN 0.604 nan 8.230 nan 0.000 0.491 45 R N 1.470 121.749 120.500 -0.369 0.000 2.075 45 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 45 R C 2.184 178.381 176.300 -0.172 0.000 1.126 45 R CA 1.526 57.427 56.100 -0.333 0.000 0.963 45 R CB -0.314 29.766 30.300 -0.366 0.000 0.858 45 R HN 0.316 nan 8.270 nan 0.000 0.435 46 K N 0.349 120.691 120.400 -0.097 0.000 2.057 46 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 46 K C 2.105 178.732 176.600 0.044 0.000 1.049 46 K CA 1.567 57.874 56.287 0.033 0.000 0.931 46 K CB -0.271 32.292 32.500 0.105 0.000 0.714 46 K HN 0.305 nan 8.250 nan 0.000 0.440 47 I N 0.952 121.500 120.570 -0.036 0.000 2.179 47 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 47 I C 2.134 178.222 176.117 -0.048 0.000 1.088 47 I CA 1.514 62.786 61.300 -0.046 0.000 1.357 47 I CB -0.310 37.656 38.000 -0.057 0.000 1.051 47 I HN 0.138 nan 8.210 nan 0.000 0.409 48 D N 0.630 120.986 120.400 -0.073 0.000 2.178 48 D HA -0.201 4.438 4.640 -0.001 0.000 0.201 48 D C 1.403 177.667 176.300 -0.059 0.000 0.980 48 D CA 1.227 55.184 54.000 -0.072 0.000 0.842 48 D CB 0.063 40.807 40.800 -0.094 0.000 0.948 48 D HN 0.245 nan 8.370 nan 0.000 0.472 49 D N -1.375 118.991 120.400 -0.057 0.000 2.360 49 D HA 0.008 4.647 4.640 -0.001 0.000 0.210 49 D C 1.952 178.236 176.300 -0.028 0.000 1.047 49 D CA 0.322 54.287 54.000 -0.058 0.000 0.854 49 D CB 0.099 40.839 40.800 -0.100 0.000 0.936 49 D HN 0.220 nan 8.370 nan 0.000 0.514 50 S N 0.543 116.267 115.700 0.040 0.000 2.400 50 S HA -0.146 4.323 4.470 -0.001 0.000 0.232 50 S C 1.915 176.568 174.600 0.087 0.000 1.025 50 S CA 0.525 58.815 58.200 0.150 0.000 0.993 50 S CB -0.198 63.141 63.200 0.233 0.000 0.808 50 S HN 0.072 nan 8.310 nan 0.000 0.478 51 I N 2.971 123.559 120.570 0.030 0.000 2.315 51 I HA -0.077 4.092 4.170 -0.001 0.000 0.248 51 I C 1.529 177.659 176.117 0.022 0.000 1.117 51 I CA 1.075 62.393 61.300 0.030 0.000 1.404 51 I CB -1.442 36.558 38.000 0.001 0.000 1.071 51 I HN 0.249 nan 8.210 nan 0.000 0.419 52 D N 0.455 120.846 120.400 -0.016 0.000 2.378 52 D HA -0.035 4.604 4.640 -0.001 0.000 0.227 52 D C 2.292 178.543 176.300 -0.082 0.000 1.012 52 D CA 0.365 54.341 54.000 -0.039 0.000 0.905 52 D CB 0.260 41.031 40.800 -0.049 0.000 0.895 52 D HN 0.126 nan 8.370 nan 0.000 0.532 53 V N -0.186 119.665 119.914 -0.105 0.000 2.270 53 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 53 V C 1.628 177.525 176.094 -0.328 0.000 1.043 53 V CA 1.521 63.669 62.300 -0.253 0.000 1.014 53 V CB -0.451 31.145 31.823 -0.379 0.000 0.645 53 V HN 0.206 nan 8.190 nan 0.000 0.447 54 Y N -0.603 119.674 120.300 -0.040 0.000 2.498 54 Y HA 0.500 5.050 4.550 -0.000 0.000 0.259 54 Y C 1.884 177.782 175.900 -0.004 0.000 1.086 54 Y CA 0.661 58.754 58.100 -0.012 0.000 1.287 54 Y CB 0.927 39.396 38.460 0.015 0.000 1.146 54 Y HN 0.306 nan 8.280 nan 0.000 0.523 55 G N 0.243 109.124 108.800 0.134 0.000 2.192 55 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.193 55 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.193 55 G C -0.318 174.634 174.900 0.086 0.000 0.999 55 G CA 0.180 45.330 45.100 0.083 0.000 0.659 55 G HN 0.416 nan 8.290 nan 0.000 0.503 56 D N -0.688 119.783 120.400 0.118 0.000 2.895 56 D HA 0.500 5.140 4.640 -0.001 0.000 0.320 56 D C 1.139 177.504 176.300 0.108 0.000 1.249 56 D CA -0.227 53.831 54.000 0.097 0.000 0.997 56 D CB -0.272 40.578 40.800 0.083 0.000 1.430 56 D HN 0.567 nan 8.370 nan 0.000 0.558 57 I N -1.771 118.864 120.570 0.109 0.000 3.646 57 I HA 0.145 4.314 4.170 -0.001 0.000 0.301 57 I C 1.714 177.893 176.117 0.104 0.000 1.276 57 I CA 0.290 61.661 61.300 0.118 0.000 1.254 57 I CB -0.874 37.272 38.000 0.244 0.000 1.020 57 I HN 0.240 nan 8.210 nan 0.000 0.473 58 Q N 0.770 120.625 119.800 0.091 0.000 2.002 58 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 58 Q C 2.051 178.116 176.000 0.109 0.000 0.988 58 Q CA 2.215 58.048 55.803 0.050 0.000 0.843 58 Q CB -0.422 28.266 28.738 -0.084 0.000 0.908 58 Q HN 0.618 nan 8.270 nan 0.000 0.420 59 F N 0.792 120.771 119.950 0.048 0.000 2.234 59 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 59 F C 1.892 177.694 175.800 0.003 0.000 1.087 59 F CA 0.620 58.657 58.000 0.062 0.000 1.340 59 F CB -0.042 39.033 39.000 0.125 0.000 1.031 59 F HN 0.051 nan 8.300 nan 0.000 0.500 60 L N 0.864 122.115 121.223 0.047 0.000 2.046 60 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 60 L C 2.032 178.822 176.870 -0.132 0.000 1.077 60 L CA 1.798 56.568 54.840 -0.118 0.000 0.747 60 L CB -1.183 40.732 42.059 -0.240 0.000 0.896 60 L HN 0.053 nan 8.230 nan 0.000 0.432 61 N N -0.556 118.123 118.700 -0.036 0.000 2.188 61 N HA -0.177 4.562 4.740 -0.001 0.000 0.184 61 N C 1.796 177.279 175.510 -0.044 0.000 1.018 61 N CA 1.208 54.274 53.050 0.027 0.000 0.858 61 N CB -0.181 38.353 38.487 0.079 0.000 0.989 61 N HN 0.552 nan 8.380 nan 0.000 0.426 62 Q N 0.362 120.097 119.800 -0.108 0.000 2.084 62 Q HA -0.018 4.322 4.340 -0.001 0.000 0.202 62 Q C 2.101 177.969 176.000 -0.219 0.000 0.978 62 Q CA 0.917 56.626 55.803 -0.158 0.000 0.844 62 Q CB -0.054 28.560 28.738 -0.206 0.000 0.898 62 Q HN 0.397 nan 8.270 nan 0.000 0.426 63 I N 0.713 121.087 120.570 -0.327 0.000 2.179 63 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 63 I C 2.521 178.544 176.117 -0.156 0.000 1.088 63 I CA 1.158 62.278 61.300 -0.300 0.000 1.357 63 I CB -0.266 37.543 38.000 -0.318 0.000 1.051 63 I HN 0.152 nan 8.210 nan 0.000 0.409 64 K N 1.142 121.492 120.400 -0.084 0.000 2.032 64 K HA -0.237 4.082 4.320 -0.001 0.000 0.209 64 K C 1.973 178.580 176.600 0.011 0.000 1.048 64 K CA 1.774 58.074 56.287 0.022 0.000 0.927 64 K CB -0.030 32.507 32.500 0.061 0.000 0.712 64 K HN 0.341 nan 8.250 nan 0.000 0.441 65 E N 0.304 120.489 120.200 -0.025 0.000 2.077 65 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 65 E C 1.753 178.344 176.600 -0.015 0.000 0.989 65 E CA 1.277 57.662 56.400 -0.025 0.000 0.800 65 E CB -0.043 29.644 29.700 -0.021 0.000 0.746 65 E HN 0.362 nan 8.360 nan 0.000 0.452 66 D N 0.869 121.261 120.400 -0.013 0.000 2.104 66 D HA -0.159 4.481 4.640 -0.001 0.000 0.194 66 D C 1.988 178.280 176.300 -0.013 0.000 0.994 66 D CA 0.946 54.974 54.000 0.047 0.000 0.830 66 D CB -0.240 40.520 40.800 -0.067 0.000 0.959 66 D HN 0.189 nan 8.370 nan 0.000 0.452 67 I N 0.672 121.208 120.570 -0.056 0.000 2.226 67 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 67 I C 2.415 178.560 176.117 0.047 0.000 1.100 67 I CA 1.068 62.361 61.300 -0.012 0.000 1.374 67 I CB -0.276 37.715 38.000 -0.015 0.000 1.057 67 I HN 0.014 nan 8.210 nan 0.000 0.413 68 Q N 0.249 120.088 119.800 0.064 0.000 2.084 68 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 68 Q C 2.446 178.369 176.000 -0.128 0.000 0.978 68 Q CA 1.842 57.635 55.803 -0.018 0.000 0.844 68 Q CB -0.136 28.561 28.738 -0.068 0.000 0.898 68 Q HN 0.421 nan 8.270 nan 0.000 0.426 69 S N 0.817 116.433 115.700 -0.140 0.000 2.359 69 S HA -0.161 4.308 4.470 -0.001 0.000 0.224 69 S C 1.942 176.360 174.600 -0.304 0.000 1.035 69 S CA 1.114 59.138 58.200 -0.293 0.000 1.018 69 S CB -0.262 62.602 63.200 -0.561 0.000 0.876 69 S HN 0.296 nan 8.310 nan 0.000 0.448 70 I N 1.311 121.778 120.570 -0.171 0.000 2.179 70 I HA -0.220 3.950 4.170 -0.001 0.000 0.242 70 I C 2.735 178.741 176.117 -0.184 0.000 1.088 70 I CA 1.486 62.780 61.300 -0.010 0.000 1.357 70 I CB -0.421 37.649 38.000 0.116 0.000 1.051 70 I HN 0.399 nan 8.210 nan 0.000 0.409 71 E N 1.511 121.381 120.200 -0.550 0.000 2.058 71 E HA -0.310 4.039 4.350 -0.001 0.000 0.194 71 E C 2.237 178.553 176.600 -0.474 0.000 0.997 71 E CA 1.643 57.427 56.400 -1.027 0.000 0.801 71 E CB 0.006 28.988 29.700 -1.196 0.000 0.746 71 E HN 0.319 nan 8.360 nan 0.000 0.450 72 K N -1.061 119.116 120.400 -0.373 0.000 2.103 72 K HA -0.106 4.214 4.320 -0.001 0.000 0.204 72 K C -0.107 176.172 176.600 -0.534 0.000 1.052 72 K CA 0.966 56.967 56.287 -0.477 0.000 0.945 72 K CB 0.185 32.346 32.500 -0.563 0.000 0.722 72 K HN 0.122 nan 8.250 nan 0.000 0.443 73 Y N -0.013 120.310 120.300 0.037 0.000 2.535 73 Y HA 0.257 4.806 4.550 -0.001 0.000 0.351 73 Y C -2.148 173.878 175.900 0.210 0.000 1.050 73 Y CA -2.440 55.754 58.100 0.155 0.000 1.168 73 Y CB 1.527 40.137 38.460 0.249 0.000 1.116 73 Y HN 0.101 nan 8.280 nan 0.000 0.654 74 P HA -0.136 nan 4.420 nan 0.000 0.223 74 P C 0.346 177.535 177.300 -0.185 0.000 1.151 74 P CA 1.570 64.659 63.100 -0.018 0.000 0.787 74 P CB 0.242 31.835 31.700 -0.178 0.000 0.788 75 Y N -0.727 119.660 120.300 0.146 0.000 2.555 75 Y HA 0.237 4.786 4.550 -0.001 0.000 0.259 75 Y C 0.989 176.908 175.900 0.032 0.000 1.179 75 Y CA -0.310 57.839 58.100 0.081 0.000 1.230 75 Y CB 0.214 38.709 38.460 0.059 0.000 1.146 75 Y HN -0.134 nan 8.280 nan 0.000 0.526 76 E N -0.291 119.946 120.200 0.061 0.000 2.212 76 E HA 0.117 4.466 4.350 -0.001 0.000 0.270 76 E C -1.322 175.006 176.600 -0.453 0.000 0.956 76 E CA -1.149 55.160 56.400 -0.152 0.000 0.825 76 E CB 1.683 31.255 29.700 -0.214 0.000 1.167 76 E HN 0.189 nan 8.360 nan 0.000 0.400 77 Y N 2.836 122.894 120.300 -0.404 0.000 2.465 77 Y HA 0.005 4.555 4.550 -0.001 0.000 0.331 77 Y C -0.067 175.450 175.900 -0.638 0.000 1.102 77 Y CA 0.380 58.226 58.100 -0.424 0.000 1.358 77 Y CB 0.279 38.599 38.460 -0.234 0.000 1.213 77 Y HN 0.325 nan 8.280 nan 0.000 0.525 78 H N 4.943 123.415 119.070 -0.998 0.000 2.492 78 H HA 0.208 4.764 4.556 -0.001 0.000 0.345 78 H C -0.801 173.788 175.328 -1.232 0.000 1.136 78 H CA -0.839 54.624 56.048 -0.975 0.000 1.202 78 H CB 1.030 30.089 29.762 -1.172 0.000 1.524 78 H HN 0.697 nan 8.280 nan 0.000 0.506 79 H N 2.608 121.411 119.070 -0.446 0.000 3.014 79 H HA 0.107 4.663 4.556 -0.001 0.000 0.266 79 H C -0.229 174.989 175.328 -0.183 0.000 1.455 79 H CA -0.238 55.671 56.048 -0.232 0.000 1.402 79 H CB -0.898 28.847 29.762 -0.028 0.000 1.626 79 H HN 0.285 nan 8.280 nan 0.000 0.520 80 F N 1.013 120.958 119.950 -0.009 0.000 2.563 80 F HA -0.031 4.495 4.527 -0.001 0.000 0.363 80 F C 1.675 177.476 175.800 0.002 0.000 1.123 80 F CA 0.268 58.254 58.000 -0.024 0.000 1.307 80 F CB 0.773 39.733 39.000 -0.067 0.000 1.115 80 F HN 0.549 nan 8.300 nan 0.000 0.592 81 Q N 0.975 120.883 119.800 0.181 0.000 2.376 81 Q HA -0.008 4.331 4.340 -0.001 0.000 0.206 81 Q C 1.527 177.547 176.000 0.033 0.000 0.921 81 Q CA 0.894 56.747 55.803 0.084 0.000 0.911 81 Q CB 0.236 28.992 28.738 0.030 0.000 1.032 81 Q HN 0.816 nan 8.270 nan 0.000 0.510 82 S N 0.235 115.907 115.700 -0.046 0.000 3.224 82 S HA 0.054 4.523 4.470 -0.001 0.000 0.171 82 S C 0.305 174.938 174.600 0.054 0.000 0.846 82 S CA -0.348 57.723 58.200 -0.214 0.000 1.328 82 S CB -0.146 62.681 63.200 -0.623 0.000 0.614 82 S HN 0.055 nan 8.310 nan 0.000 0.578 83 D N 0.548 120.965 120.400 0.028 0.000 2.412 83 D HA 0.328 4.968 4.640 -0.001 0.000 0.224 83 D C 0.895 177.204 176.300 0.015 0.000 1.093 83 D CA -0.467 53.605 54.000 0.119 0.000 0.850 83 D CB 1.161 42.090 40.800 0.216 0.000 1.046 83 D HN 0.482 nan 8.370 nan 0.000 0.507 84 R N 3.619 124.154 120.500 0.057 0.000 2.081 84 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 84 R C 1.734 178.042 176.300 0.014 0.000 1.131 84 R CA 1.119 57.269 56.100 0.083 0.000 0.960 84 R CB 0.231 30.612 30.300 0.135 0.000 0.856 84 R HN 0.376 nan 8.270 nan 0.000 0.436 85 R N 0.074 120.577 120.500 0.005 0.000 2.081 85 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 85 R C 2.363 178.665 176.300 0.003 0.000 1.131 85 R CA 1.817 57.924 56.100 0.012 0.000 0.960 85 R CB -0.334 29.957 30.300 -0.015 0.000 0.856 85 R HN 0.312 nan 8.270 nan 0.000 0.436 86 I N 0.226 120.819 120.570 0.038 0.000 2.252 86 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 86 I C 2.285 178.265 176.117 -0.228 0.000 1.102 86 I CA 0.958 62.227 61.300 -0.052 0.000 1.385 86 I CB -0.139 37.857 38.000 -0.006 0.000 1.064 86 I HN 0.158 nan 8.210 nan 0.000 0.414 87 M N -0.388 118.985 119.600 -0.379 0.000 2.175 87 M HA -0.129 4.350 4.480 -0.001 0.000 0.264 87 M C 2.359 178.311 176.300 -0.580 0.000 1.063 87 M CA 1.529 56.372 55.300 -0.761 0.000 1.119 87 M CB -0.771 30.866 32.600 -1.605 0.000 1.377 87 M HN 0.230 nan 8.290 nan 0.000 0.415 88 M N -0.005 119.444 119.600 -0.252 0.000 2.117 88 M HA -0.120 4.360 4.480 -0.001 0.000 0.262 88 M C 2.389 178.656 176.300 -0.055 0.000 1.065 88 M CA 1.809 57.125 55.300 0.026 0.000 1.114 88 M CB -1.475 31.171 32.600 0.078 0.000 1.361 88 M HN 0.292 nan 8.290 nan 0.000 0.408 89 A N 0.239 122.910 122.820 -0.248 0.000 1.877 89 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 89 A C 2.216 179.710 177.584 -0.149 0.000 1.186 89 A CA 1.499 53.233 52.037 -0.506 0.000 0.620 89 A CB -0.982 17.461 19.000 -0.929 0.000 0.822 89 A HN 0.430 nan 8.150 nan 0.000 0.443 90 L N -0.097 121.051 121.223 -0.125 0.000 2.042 90 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 90 L C 2.520 179.426 176.870 0.060 0.000 1.076 90 L CA 2.771 57.591 54.840 -0.033 0.000 0.749 90 L CB -0.802 41.170 42.059 -0.146 0.000 0.893 90 L HN 0.614 nan 8.230 nan 0.000 0.432 91 Q N -1.615 118.217 119.800 0.055 0.000 2.084 91 Q HA -0.313 4.027 4.340 -0.001 0.000 0.202 91 Q C 2.274 178.369 176.000 0.159 0.000 0.978 91 Q CA 1.941 57.826 55.803 0.137 0.000 0.844 91 Q CB -0.253 28.619 28.738 0.224 0.000 0.898 91 Q HN 0.766 nan 8.270 nan 0.000 0.426 92 H N -0.684 118.472 119.070 0.142 0.000 2.321 92 H HA -0.119 4.437 4.556 -0.001 0.000 0.300 92 H C 1.854 177.378 175.328 0.327 0.000 1.087 92 H CA 2.071 58.272 56.048 0.255 0.000 1.319 92 H CB -0.118 29.853 29.762 0.348 0.000 1.379 92 H HN 0.120 nan 8.280 nan 0.000 0.501 93 V N 0.748 120.889 119.914 0.380 0.000 2.287 93 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 93 V C 2.720 178.902 176.094 0.146 0.000 1.053 93 V CA 1.879 64.335 62.300 0.259 0.000 1.027 93 V CB -1.335 30.619 31.823 0.219 0.000 0.646 93 V HN 0.704 nan 8.190 nan 0.000 0.447 94 A N -0.869 122.016 122.820 0.108 0.000 2.024 94 A HA -0.289 4.030 4.320 -0.001 0.000 0.220 94 A C 2.131 179.707 177.584 -0.014 0.000 1.164 94 A CA 1.858 53.944 52.037 0.082 0.000 0.643 94 A CB -0.502 18.615 19.000 0.195 0.000 0.806 94 A HN 0.680 nan 8.150 nan 0.000 0.451 95 Q N -1.791 117.929 119.800 -0.132 0.000 2.364 95 Q HA -0.141 4.198 4.340 -0.001 0.000 0.207 95 Q C 1.188 176.969 176.000 -0.364 0.000 0.970 95 Q CA 1.473 57.054 55.803 -0.371 0.000 0.888 95 Q CB -0.079 28.346 28.738 -0.522 0.000 0.951 95 Q HN 0.936 nan 8.270 nan 0.000 0.469 96 H N -1.210 117.837 119.070 -0.039 0.000 3.017 96 H HA 0.209 4.764 4.556 -0.001 0.000 0.255 96 H C -0.309 175.017 175.328 -0.004 0.000 0.990 96 H CA 0.048 56.085 56.048 -0.018 0.000 1.205 96 H CB 0.819 30.547 29.762 -0.057 0.000 1.460 96 H HN -0.167 nan 8.280 nan 0.000 0.478 97 K N 0.974 121.429 120.400 0.092 0.000 2.435 97 K HA 0.238 4.558 4.320 -0.001 0.000 0.251 97 K C -0.824 175.793 176.600 0.028 0.000 0.954 97 K CA -1.012 55.302 56.287 0.044 0.000 0.820 97 K CB 1.926 34.435 32.500 0.015 0.000 1.292 97 K HN -0.044 nan 8.250 nan 0.000 0.436 98 N N 2.310 121.025 118.700 0.024 0.000 2.434 98 N HA 0.039 4.778 4.740 -0.001 0.000 0.268 98 N C -0.735 174.744 175.510 -0.051 0.000 1.256 98 N CA 0.120 53.185 53.050 0.026 0.000 0.914 98 N CB 0.124 38.644 38.487 0.056 0.000 1.088 98 N HN 0.400 nan 8.380 nan 0.000 0.478 99 I N 2.222 122.701 120.570 -0.152 0.000 2.354 99 I HA 0.215 4.385 4.170 -0.001 0.000 0.292 99 I C 0.352 176.189 176.117 -0.466 0.000 0.989 99 I CA -1.050 60.003 61.300 -0.411 0.000 1.188 99 I CB 0.942 38.474 38.000 -0.780 0.000 1.342 99 I HN 0.458 nan 8.210 nan 0.000 0.457 100 A N 6.407 129.017 122.820 -0.350 0.000 2.797 100 A HA 0.232 4.552 4.320 -0.001 0.000 0.296 100 A C 0.782 178.169 177.584 -0.329 0.000 1.580 100 A CA -0.151 51.742 52.037 -0.239 0.000 1.277 100 A CB -0.746 18.158 19.000 -0.159 0.000 1.101 100 A HN 0.607 nan 8.150 nan 0.000 0.562 101 F N 0.876 120.768 119.950 -0.097 0.000 2.171 101 F HA -0.201 4.325 4.527 -0.001 0.000 0.300 101 F C 2.495 177.995 175.800 -0.499 0.000 1.090 101 F CA 1.981 59.847 58.000 -0.222 0.000 1.293 101 F CB -0.237 38.674 39.000 -0.147 0.000 1.013 101 F HN 0.600 nan 8.300 nan 0.000 0.486 102 Q N 0.388 120.175 119.800 -0.021 0.000 2.234 102 Q HA -0.148 4.192 4.340 -0.001 0.000 0.206 102 Q C 2.071 178.074 176.000 0.004 0.000 0.980 102 Q CA 1.908 57.762 55.803 0.085 0.000 0.869 102 Q CB -0.461 28.372 28.738 0.157 0.000 0.912 102 Q HN 0.258 nan 8.270 nan 0.000 0.436 103 S N -0.551 115.079 115.700 -0.116 0.000 2.383 103 S HA -0.046 4.423 4.470 -0.001 0.000 0.227 103 S C 1.322 175.801 174.600 -0.202 0.000 1.026 103 S CA 0.876 58.983 58.200 -0.156 0.000 0.981 103 S CB -0.339 62.717 63.200 -0.240 0.000 0.818 103 S HN 0.409 nan 8.310 nan 0.000 0.472 104 F N 0.892 120.697 119.950 -0.241 0.000 2.134 104 F HA -0.088 4.438 4.527 -0.001 0.000 0.299 104 F C 2.048 177.799 175.800 -0.081 0.000 1.097 104 F CA 0.762 58.630 58.000 -0.221 0.000 1.264 104 F CB -0.926 37.892 39.000 -0.303 0.000 1.001 104 F HN 0.226 nan 8.300 nan 0.000 0.479 105 Y N -0.125 120.327 120.300 0.254 0.000 2.242 105 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 105 Y C 2.250 178.240 175.900 0.151 0.000 1.137 105 Y CA 0.641 58.851 58.100 0.183 0.000 1.181 105 Y CB -1.521 37.037 38.460 0.164 0.000 0.989 105 Y HN 0.046 nan 8.280 nan 0.000 0.527 106 N N 0.133 118.981 118.700 0.246 0.000 2.120 106 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 106 N C 1.955 177.534 175.510 0.115 0.000 1.024 106 N CA 1.084 54.243 53.050 0.182 0.000 0.852 106 N CB -0.748 37.843 38.487 0.174 0.000 1.003 106 N HN 0.317 nan 8.380 nan 0.000 0.424 107 L N 1.061 122.318 121.223 0.056 0.000 2.046 107 L HA 0.029 4.368 4.340 -0.001 0.000 0.208 107 L C 1.921 178.835 176.870 0.073 0.000 1.077 107 L CA 1.240 56.093 54.840 0.021 0.000 0.747 107 L CB -0.489 41.566 42.059 -0.006 0.000 0.896 107 L HN 0.087 nan 8.230 nan 0.000 0.432 108 I N -0.242 120.404 120.570 0.127 0.000 2.226 108 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 108 I C 2.010 178.229 176.117 0.170 0.000 1.100 108 I CA 1.389 62.744 61.300 0.092 0.000 1.374 108 I CB -0.535 37.555 38.000 0.151 0.000 1.057 108 I HN 0.292 nan 8.210 nan 0.000 0.413 109 D N 0.323 120.897 120.400 0.290 0.000 2.144 109 D HA -0.145 4.495 4.640 -0.001 0.000 0.199 109 D C 2.222 178.688 176.300 0.277 0.000 0.984 109 D CA 1.520 55.738 54.000 0.363 0.000 0.834 109 D CB -0.336 40.619 40.800 0.259 0.000 0.955 109 D HN 0.281 nan 8.370 nan 0.000 0.465 110 T N 0.409 115.076 114.554 0.188 0.000 2.708 110 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 110 T C 2.255 177.039 174.700 0.139 0.000 1.037 110 T CA 0.804 62.999 62.100 0.159 0.000 1.146 110 T CB -0.305 68.624 68.868 0.102 0.000 0.865 110 T HN -0.018 nan 8.240 nan 0.000 0.435 111 V N 0.225 120.186 119.914 0.079 0.000 2.343 111 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 111 V C 2.121 178.239 176.094 0.040 0.000 1.051 111 V CA 1.477 63.788 62.300 0.020 0.000 1.036 111 V CB -0.831 30.957 31.823 -0.060 0.000 0.654 111 V HN 0.435 nan 8.190 nan 0.000 0.451 112 Y N 0.895 121.226 120.300 0.053 0.000 2.114 112 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 112 Y C 2.518 178.425 175.900 0.011 0.000 1.165 112 Y CA 1.820 59.943 58.100 0.038 0.000 1.148 112 Y CB -0.433 38.073 38.460 0.077 0.000 0.972 112 Y HN 0.183 nan 8.280 nan 0.000 0.504 113 K N -0.429 120.132 120.400 0.270 0.000 2.283 113 K HA -0.185 4.135 4.320 -0.001 0.000 0.202 113 K C 1.573 178.276 176.600 0.171 0.000 1.048 113 K CA 1.359 57.798 56.287 0.252 0.000 0.948 113 K CB -0.223 32.438 32.500 0.269 0.000 0.742 113 K HN 0.296 nan 8.250 nan 0.000 0.458 114 D N 0.981 121.466 120.400 0.142 0.000 2.264 114 D HA -0.145 4.495 4.640 -0.001 0.000 0.208 114 D C 1.632 177.968 176.300 0.061 0.000 0.966 114 D CA 0.945 55.035 54.000 0.149 0.000 0.864 114 D CB 0.265 41.123 40.800 0.097 0.000 0.933 114 D HN 0.167 nan 8.370 nan 0.000 0.499 115 Q N -1.011 118.732 119.800 -0.094 0.000 2.181 115 Q HA -0.171 4.169 4.340 -0.001 0.000 0.205 115 Q C 0.710 176.569 176.000 -0.235 0.000 0.980 115 Q CA 1.234 56.899 55.803 -0.229 0.000 0.862 115 Q CB -0.127 28.363 28.738 -0.415 0.000 0.905 115 Q HN 0.651 nan 8.270 nan 0.000 0.429 116 H N -1.535 117.616 119.070 0.136 0.000 2.488 116 H HA 0.148 4.704 4.556 -0.000 0.000 0.294 116 H C -0.747 174.640 175.328 0.099 0.000 1.088 116 H CA -0.754 55.352 56.048 0.097 0.000 1.086 116 H CB -0.155 29.649 29.762 0.070 0.000 1.569 116 H HN 0.082 nan 8.280 nan 0.000 0.548 117 F N 3.752 123.729 119.950 0.046 0.000 2.590 117 F HA 0.024 4.550 4.527 -0.001 0.000 0.389 117 F C 0.541 176.308 175.800 -0.054 0.000 1.049 117 F CA -0.267 57.728 58.000 -0.008 0.000 1.199 117 F CB 0.433 39.408 39.000 -0.041 0.000 1.058 117 F HN 0.087 nan 8.300 nan 0.000 0.556 118 T N 4.877 118.938 114.554 -0.823 0.000 2.885 118 T HA 0.506 4.856 4.350 -0.001 0.000 0.285 118 T C 0.017 173.889 174.700 -1.380 0.000 1.019 118 T CA -1.188 60.434 62.100 -0.796 0.000 1.010 118 T CB 1.268 69.925 68.868 -0.352 0.000 1.022 118 T HN 0.655 nan 8.240 nan 0.000 0.466 119 M N 2.033 121.069 119.600 -0.940 0.000 2.246 119 M HA 0.186 4.665 4.480 -0.001 0.000 0.327 119 M C -0.488 175.509 176.300 -0.505 0.000 1.090 119 M CA 0.081 54.944 55.300 -0.729 0.000 1.087 119 M CB -0.063 32.389 32.600 -0.248 0.000 1.587 119 M HN 0.537 nan 8.290 nan 0.000 0.444 120 F N 1.701 121.614 119.950 -0.062 0.000 2.504 120 F HA 0.057 4.583 4.527 -0.001 0.000 0.369 120 F C 1.546 177.353 175.800 0.011 0.000 1.082 120 F CA -0.164 57.838 58.000 0.004 0.000 1.216 120 F CB -0.038 39.011 39.000 0.081 0.000 1.108 120 F HN 0.564 nan 8.300 nan 0.000 0.554 121 E N 0.810 121.117 120.200 0.179 0.000 2.072 121 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 121 E C 0.921 177.591 176.600 0.117 0.000 0.985 121 E CA 1.347 57.812 56.400 0.108 0.000 0.801 121 E CB -0.104 29.639 29.700 0.072 0.000 0.750 121 E HN 0.702 nan 8.360 nan 0.000 0.452 122 T N -2.312 112.314 114.554 0.120 0.000 2.901 122 T HA 0.296 4.646 4.350 -0.001 0.000 0.293 122 T C 0.323 175.022 174.700 -0.002 0.000 1.084 122 T CA -0.828 61.313 62.100 0.068 0.000 1.008 122 T CB 1.691 70.587 68.868 0.047 0.000 1.170 122 T HN -0.371 nan 8.240 nan 0.000 0.509 123 D N 0.565 120.926 120.400 -0.066 0.000 2.218 123 D HA 0.017 4.657 4.640 -0.001 0.000 0.204 123 D C 2.236 178.200 176.300 -0.560 0.000 0.976 123 D CA 1.546 55.324 54.000 -0.371 0.000 0.853 123 D CB -0.512 40.136 40.800 -0.252 0.000 0.939 123 D HN 0.738 nan 8.370 nan 0.000 0.481 124 A N 0.738 123.468 122.820 -0.150 0.000 1.933 124 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 124 A C 2.085 179.630 177.584 -0.066 0.000 1.175 124 A CA 1.443 53.477 52.037 -0.004 0.000 0.628 124 A CB -0.454 18.585 19.000 0.064 0.000 0.814 124 A HN 0.190 nan 8.150 nan 0.000 0.444 125 E N -0.763 119.373 120.200 -0.107 0.000 2.072 125 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 125 E C 1.955 178.206 176.600 -0.581 0.000 0.985 125 E CA 1.192 57.505 56.400 -0.146 0.000 0.801 125 E CB -0.248 29.498 29.700 0.077 0.000 0.750 125 E HN 0.545 nan 8.360 nan 0.000 0.452 126 L N 0.335 121.070 121.223 -0.813 0.000 2.017 126 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 126 L C 1.842 178.423 176.870 -0.482 0.000 1.073 126 L CA 1.751 55.925 54.840 -1.109 0.000 0.745 126 L CB -0.460 41.225 42.059 -0.625 0.000 0.894 126 L HN 0.015 nan 8.230 nan 0.000 0.432 127 F N 0.502 120.356 119.950 -0.160 0.000 2.186 127 F HA 0.062 4.589 4.527 -0.001 0.000 0.299 127 F C 2.572 178.360 175.800 -0.020 0.000 1.090 127 F CA 0.727 58.700 58.000 -0.046 0.000 1.307 127 F CB -1.838 37.173 39.000 0.018 0.000 1.019 127 F HN 0.195 nan 8.300 nan 0.000 0.489 128 G N -0.205 108.662 108.800 0.112 0.000 2.440 128 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 128 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 128 G C 1.937 176.914 174.900 0.129 0.000 1.154 128 G CA 1.050 46.222 45.100 0.120 0.000 0.767 128 G HN 0.460 nan 8.290 nan 0.000 0.552 129 A N -0.039 122.775 122.820 -0.010 0.000 1.898 129 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 129 A C 2.583 180.195 177.584 0.047 0.000 1.181 129 A CA 1.738 53.805 52.037 0.050 0.000 0.620 129 A CB -0.959 18.073 19.000 0.052 0.000 0.819 129 A HN 0.429 nan 8.150 nan 0.000 0.442 130 C N -2.026 117.299 119.300 0.042 0.000 2.413 130 C HA -0.140 4.320 4.460 -0.001 0.000 0.276 130 C C 2.479 177.501 174.990 0.052 0.000 1.248 130 C CA 0.993 60.047 59.018 0.061 0.000 1.742 130 C CB -1.704 26.114 27.740 0.130 0.000 2.017 130 C HN 0.738 nan 8.230 nan 0.000 0.481 131 Y N 2.247 122.574 120.300 0.044 0.000 2.097 131 Y HA -0.125 4.424 4.550 -0.001 0.000 0.282 131 Y C 2.445 178.360 175.900 0.025 0.000 1.152 131 Y CA 1.960 60.080 58.100 0.032 0.000 1.136 131 Y CB -0.838 37.646 38.460 0.039 0.000 0.975 131 Y HN 0.235 nan 8.280 nan 0.000 0.498 132 G N -0.588 108.101 108.800 -0.185 0.000 2.418 132 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 132 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 132 G C 1.698 176.463 174.900 -0.225 0.000 1.158 132 G CA 1.207 46.180 45.100 -0.212 0.000 0.771 132 G HN 0.464 nan 8.290 nan 0.000 0.545 133 V N -0.251 119.579 119.914 -0.141 0.000 2.788 133 V HA 0.477 4.596 4.120 -0.001 0.000 0.251 133 V C 2.262 178.261 176.094 -0.157 0.000 1.068 133 V CA 2.407 64.637 62.300 -0.116 0.000 1.090 133 V CB 0.443 32.226 31.823 -0.068 0.000 0.710 133 V HN 0.459 nan 8.190 nan 0.000 0.467 134 A N -1.371 121.336 122.820 -0.189 0.000 2.010 134 A HA 0.410 4.730 4.320 -0.001 0.000 0.193 134 A C 2.054 179.531 177.584 -0.179 0.000 1.659 134 A CA 0.844 52.787 52.037 -0.157 0.000 1.175 134 A CB -0.552 18.404 19.000 -0.074 0.000 1.301 134 A HN 0.515 nan 8.150 nan 0.000 0.448 135 G N 0.832 109.510 108.800 -0.204 0.000 2.422 135 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 135 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 135 G C 1.708 176.475 174.900 -0.221 0.000 1.146 135 G CA 2.487 47.521 45.100 -0.111 0.000 0.769 135 G HN 0.742 nan 8.290 nan 0.000 0.547 136 T N -0.222 114.000 114.554 -0.553 0.000 2.699 136 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 136 T C 2.278 176.800 174.700 -0.296 0.000 1.036 136 T CA 1.648 63.503 62.100 -0.409 0.000 1.147 136 T CB -0.662 67.936 68.868 -0.450 0.000 0.862 136 T HN 0.043 nan 8.240 nan 0.000 0.446 137 V N 2.186 121.931 119.914 -0.282 0.000 2.295 137 V HA -0.012 4.108 4.120 -0.001 0.000 0.246 137 V C 3.158 179.111 176.094 -0.236 0.000 1.049 137 V CA 1.829 63.962 62.300 -0.277 0.000 1.024 137 V CB -1.642 30.033 31.823 -0.246 0.000 0.648 137 V HN 0.685 nan 8.190 nan 0.000 0.447 138 G N -0.346 108.355 108.800 -0.165 0.000 2.469 138 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.219 138 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.219 138 G C 1.451 176.321 174.900 -0.050 0.000 1.150 138 G CA 1.141 46.185 45.100 -0.094 0.000 0.763 138 G HN 0.595 nan 8.290 nan 0.000 0.561 139 E N -0.181 120.014 120.200 -0.008 0.000 2.051 139 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 139 E C 2.740 179.338 176.600 -0.003 0.000 0.991 139 E CA 1.015 57.485 56.400 0.117 0.000 0.799 139 E CB -0.190 29.584 29.700 0.124 0.000 0.748 139 E HN 0.299 nan 8.360 nan 0.000 0.449 140 V N 1.497 121.283 119.914 -0.213 0.000 2.392 140 V HA -0.241 3.878 4.120 -0.001 0.000 0.249 140 V C 2.188 178.134 176.094 -0.248 0.000 1.059 140 V CA 1.462 63.552 62.300 -0.350 0.000 1.051 140 V CB -0.390 31.021 31.823 -0.686 0.000 0.658 140 V HN 0.279 nan 8.190 nan 0.000 0.455 141 L N -0.654 120.433 121.223 -0.226 0.000 2.395 141 L HA -0.076 4.263 4.340 -0.001 0.000 0.218 141 L C 2.491 179.262 176.870 -0.166 0.000 1.130 141 L CA 0.911 55.619 54.840 -0.219 0.000 0.826 141 L CB -0.858 41.030 42.059 -0.285 0.000 0.941 141 L HN 0.341 nan 8.230 nan 0.000 0.451 142 T N 0.776 115.238 114.554 -0.154 0.000 2.635 142 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 142 T C -0.494 174.089 174.700 -0.195 0.000 1.040 142 T CA 1.682 63.652 62.100 -0.216 0.000 1.156 142 T CB -0.991 67.507 68.868 -0.617 0.000 0.863 142 T HN 0.246 nan 8.240 nan 0.000 0.430 143 P HA 0.064 nan 4.420 nan 0.000 0.223 143 P C 1.275 178.519 177.300 -0.094 0.000 1.151 143 P CA 0.587 63.622 63.100 -0.108 0.000 0.787 143 P CB -0.187 31.482 31.700 -0.052 0.000 0.788 144 I N -1.217 119.290 120.570 -0.107 0.000 2.286 144 I HA -0.113 4.057 4.170 -0.001 0.000 0.245 144 I C 1.894 177.951 176.117 -0.100 0.000 1.104 144 I CA 1.524 62.757 61.300 -0.113 0.000 1.397 144 I CB -1.335 36.576 38.000 -0.149 0.000 1.072 144 I HN 0.018 nan 8.210 nan 0.000 0.417 145 L N 0.225 121.402 121.223 -0.076 0.000 2.667 145 L HA 0.156 4.496 4.340 -0.001 0.000 0.232 145 L C 0.484 177.418 176.870 0.107 0.000 1.138 145 L CA -0.068 54.758 54.840 -0.024 0.000 0.921 145 L CB -0.180 41.815 42.059 -0.106 0.000 1.180 145 L HN 0.216 nan 8.230 nan 0.000 0.487 146 S N -3.558 112.164 115.700 0.036 0.000 2.588 146 S HA 0.394 4.864 4.470 -0.001 0.000 0.275 146 S C -0.166 174.388 174.600 -0.078 0.000 1.130 146 S CA -0.832 57.374 58.200 0.010 0.000 0.855 146 S CB 2.284 65.458 63.200 -0.045 0.000 1.116 146 S HN -0.076 nan 8.310 nan 0.000 0.472 147 D N 0.267 120.607 120.400 -0.100 0.000 2.277 147 D HA 0.130 4.770 4.640 -0.001 0.000 0.209 147 D C -0.326 175.691 176.300 -0.472 0.000 0.970 147 D CA 1.216 55.075 54.000 -0.235 0.000 0.874 147 D CB 0.037 40.742 40.800 -0.159 0.000 0.982 147 D HN 0.739 nan 8.370 nan 0.000 0.504 148 H N 0.229 119.276 119.070 -0.039 0.000 3.177 148 H HA 0.251 4.807 4.556 -0.001 0.000 0.314 148 H C -0.950 174.345 175.328 -0.055 0.000 1.059 148 H CA -0.533 55.497 56.048 -0.031 0.000 1.515 148 H CB 0.896 30.646 29.762 -0.020 0.000 1.672 148 H HN -0.226 nan 8.280 nan 0.000 0.514 149 E N 1.752 121.971 120.200 0.032 0.000 2.344 149 E HA 0.268 4.617 4.350 -0.001 0.000 0.270 149 E C 0.336 176.978 176.600 0.071 0.000 1.021 149 E CA -0.080 56.301 56.400 -0.032 0.000 0.887 149 E CB 0.827 30.517 29.700 -0.016 0.000 0.997 149 E HN 0.618 nan 8.360 nan 0.000 0.429 150 T N -1.721 112.850 114.554 0.028 0.000 2.864 150 T HA 0.180 4.529 4.350 -0.001 0.000 0.289 150 T C 1.159 175.952 174.700 0.155 0.000 1.082 150 T CA -0.755 61.400 62.100 0.091 0.000 1.009 150 T CB 0.940 69.802 68.868 -0.010 0.000 1.234 150 T HN 0.724 nan 8.240 nan 0.000 0.526 151 H N -0.019 119.127 119.070 0.127 0.000 2.390 151 H HA -0.167 4.389 4.556 -0.001 0.000 0.298 151 H C 1.669 177.050 175.328 0.088 0.000 1.106 151 H CA 2.015 58.137 56.048 0.123 0.000 1.297 151 H CB -0.251 29.538 29.762 0.044 0.000 1.375 151 H HN 0.754 nan 8.280 nan 0.000 0.509 152 Q N 0.957 120.258 119.800 -0.832 0.000 2.084 152 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 152 Q C 2.034 177.850 176.000 -0.306 0.000 0.978 152 Q CA 2.332 57.794 55.803 -0.569 0.000 0.844 152 Q CB 0.110 28.529 28.738 -0.531 0.000 0.898 152 Q HN 0.598 nan 8.270 nan 0.000 0.426 153 T N 0.012 114.386 114.554 -0.299 0.000 2.652 153 T HA -0.190 4.160 4.350 -0.001 0.000 0.267 153 T C 1.494 176.017 174.700 -0.295 0.000 1.039 153 T CA 1.646 63.505 62.100 -0.402 0.000 1.153 153 T CB -0.649 67.956 68.868 -0.437 0.000 0.863 153 T HN 0.361 nan 8.240 nan 0.000 0.428 154 Y N 1.464 121.703 120.300 -0.102 0.000 2.165 154 Y HA -0.128 4.421 4.550 -0.001 0.000 0.286 154 Y C 2.516 178.408 175.900 -0.013 0.000 1.155 154 Y CA 1.242 59.324 58.100 -0.030 0.000 1.164 154 Y CB -0.628 37.829 38.460 -0.006 0.000 0.978 154 Y HN 0.264 nan 8.280 nan 0.000 0.513 155 D N -0.490 119.976 120.400 0.109 0.000 2.097 155 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 155 D C 2.114 178.435 176.300 0.034 0.000 0.989 155 D CA 1.350 55.390 54.000 0.065 0.000 0.827 155 D CB -0.145 40.672 40.800 0.029 0.000 0.966 155 D HN 0.077 nan 8.370 nan 0.000 0.456 156 V N 0.714 120.612 119.914 -0.026 0.000 2.295 156 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 156 V C 2.547 178.714 176.094 0.120 0.000 1.049 156 V CA 1.841 64.141 62.300 -0.000 0.000 1.024 156 V CB -0.962 30.789 31.823 -0.120 0.000 0.648 156 V HN 0.350 nan 8.190 nan 0.000 0.447 157 A N -0.119 122.794 122.820 0.154 0.000 1.898 157 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 157 A C 2.417 180.071 177.584 0.117 0.000 1.181 157 A CA 1.971 54.139 52.037 0.219 0.000 0.620 157 A CB -0.554 18.558 19.000 0.187 0.000 0.819 157 A HN 0.487 nan 8.150 nan 0.000 0.442 158 R N -0.491 120.081 120.500 0.121 0.000 2.070 158 R HA -0.156 4.183 4.340 -0.001 0.000 0.233 158 R C 2.462 178.825 176.300 0.104 0.000 1.137 158 R CA 1.711 57.891 56.100 0.132 0.000 0.945 158 R CB -0.336 30.076 30.300 0.186 0.000 0.845 158 R HN 0.533 nan 8.270 nan 0.000 0.430 159 R N 0.339 120.891 120.500 0.086 0.000 2.103 159 R HA -0.192 4.147 4.340 -0.001 0.000 0.242 159 R C 2.341 178.681 176.300 0.068 0.000 1.142 159 R CA 1.809 57.944 56.100 0.059 0.000 0.960 159 R CB -0.428 29.895 30.300 0.038 0.000 0.858 159 R HN 0.271 nan 8.270 nan 0.000 0.439 160 L N 0.359 121.633 121.223 0.086 0.000 1.994 160 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 160 L C 2.213 179.122 176.870 0.066 0.000 1.071 160 L CA 2.448 57.345 54.840 0.095 0.000 0.745 160 L CB -1.208 40.910 42.059 0.099 0.000 0.892 160 L HN 0.297 nan 8.230 nan 0.000 0.431 161 G N -1.080 107.736 108.800 0.025 0.000 2.476 161 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.218 161 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.218 161 G C 1.433 176.344 174.900 0.018 0.000 1.164 161 G CA 0.941 46.029 45.100 -0.021 0.000 0.768 161 G HN 0.576 nan 8.290 nan 0.000 0.560 162 E N 0.149 120.374 120.200 0.042 0.000 2.110 162 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 162 E C 2.689 179.332 176.600 0.071 0.000 0.988 162 E CA 0.984 57.418 56.400 0.057 0.000 0.804 162 E CB -0.152 29.588 29.700 0.066 0.000 0.745 162 E HN 0.435 nan 8.360 nan 0.000 0.458 163 S N 0.761 116.508 115.700 0.079 0.000 2.368 163 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 163 S C 2.014 176.712 174.600 0.163 0.000 1.030 163 S CA 0.775 59.039 58.200 0.107 0.000 0.999 163 S CB -0.135 63.147 63.200 0.137 0.000 0.844 163 S HN 0.167 nan 8.310 nan 0.000 0.459 164 L N 0.996 122.328 121.223 0.183 0.000 2.093 164 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 164 L C 2.891 179.950 176.870 0.314 0.000 1.085 164 L CA 1.410 56.425 54.840 0.291 0.000 0.755 164 L CB -0.626 41.522 42.059 0.149 0.000 0.904 164 L HN 0.365 nan 8.230 nan 0.000 0.435 165 Q N 0.633 120.538 119.800 0.175 0.000 2.084 165 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 165 Q C 2.046 178.119 176.000 0.122 0.000 0.978 165 Q CA 1.689 57.573 55.803 0.135 0.000 0.844 165 Q CB -0.394 28.377 28.738 0.056 0.000 0.898 165 Q HN 0.339 nan 8.270 nan 0.000 0.426 166 L N -0.197 121.098 121.223 0.120 0.000 2.083 166 L HA -0.043 4.297 4.340 -0.001 0.000 0.209 166 L C 2.008 178.925 176.870 0.078 0.000 1.083 166 L CA 1.545 56.444 54.840 0.098 0.000 0.752 166 L CB -0.484 41.643 42.059 0.113 0.000 0.899 166 L HN 0.366 nan 8.230 nan 0.000 0.433 167 I N -0.511 120.130 120.570 0.118 0.000 2.226 167 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 167 I C 2.258 178.415 176.117 0.068 0.000 1.100 167 I CA 1.585 62.930 61.300 0.076 0.000 1.374 167 I CB -0.441 37.635 38.000 0.125 0.000 1.057 167 I HN 0.412 nan 8.210 nan 0.000 0.413 168 N N 1.321 120.123 118.700 0.170 0.000 2.036 168 N HA -0.218 4.521 4.740 -0.001 0.000 0.195 168 N C 1.858 177.427 175.510 0.099 0.000 1.037 168 N CA 1.623 54.764 53.050 0.152 0.000 0.855 168 N CB -0.148 38.497 38.487 0.264 0.000 1.033 168 N HN 0.212 nan 8.380 nan 0.000 0.423 169 I N 0.279 120.893 120.570 0.074 0.000 2.151 169 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 169 I C 1.936 178.127 176.117 0.124 0.000 1.080 169 I CA 1.038 62.378 61.300 0.068 0.000 1.339 169 I CB -0.289 37.731 38.000 0.033 0.000 1.039 169 I HN 0.257 nan 8.210 nan 0.000 0.409 170 L N -0.038 121.260 121.223 0.125 0.000 2.131 170 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 170 L C 2.723 179.870 176.870 0.462 0.000 1.092 170 L CA 1.095 56.069 54.840 0.224 0.000 0.759 170 L CB -0.544 41.429 42.059 -0.143 0.000 0.903 170 L HN 0.231 nan 8.230 nan 0.000 0.435 171 R N 0.053 120.709 120.500 0.260 0.000 2.090 171 R HA -0.120 4.219 4.340 -0.001 0.000 0.228 171 R C 0.583 177.000 176.300 0.194 0.000 1.110 171 R CA 1.358 57.584 56.100 0.210 0.000 0.973 171 R CB 0.140 30.480 30.300 0.067 0.000 0.869 171 R HN 0.280 nan 8.270 nan 0.000 0.440 172 D N 0.181 120.684 120.400 0.172 0.000 2.424 172 D HA 0.048 4.688 4.640 -0.001 0.000 0.220 172 D C 1.452 177.836 176.300 0.141 0.000 1.150 172 D CA -0.011 54.073 54.000 0.140 0.000 0.831 172 D CB 0.840 41.711 40.800 0.118 0.000 0.981 172 D HN -0.014 nan 8.370 nan 0.000 0.500 173 V N 0.960 120.976 119.914 0.170 0.000 2.250 173 V HA -0.260 3.859 4.120 -0.001 0.000 0.250 173 V C 2.591 178.751 176.094 0.111 0.000 1.060 173 V CA 2.433 64.802 62.300 0.115 0.000 1.030 173 V CB -0.861 31.096 31.823 0.224 0.000 0.643 173 V HN 0.346 nan 8.190 nan 0.000 0.445 174 G N -1.331 107.543 108.800 0.124 0.000 2.421 174 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.216 174 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.216 174 G C 1.555 176.559 174.900 0.174 0.000 1.171 174 G CA 0.919 46.116 45.100 0.160 0.000 0.775 174 G HN 0.567 nan 8.290 nan 0.000 0.543 175 E N 0.316 120.589 120.200 0.123 0.000 2.051 175 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 175 E C 1.991 178.613 176.600 0.038 0.000 0.991 175 E CA 1.239 57.691 56.400 0.087 0.000 0.799 175 E CB -0.046 29.703 29.700 0.082 0.000 0.748 175 E HN 0.265 nan 8.360 nan 0.000 0.449 176 D N -0.013 120.418 120.400 0.051 0.000 2.123 176 D HA -0.192 4.448 4.640 -0.001 0.000 0.196 176 D C 1.700 177.945 176.300 -0.091 0.000 0.992 176 D CA 0.915 54.914 54.000 -0.002 0.000 0.833 176 D CB -0.484 40.355 40.800 0.064 0.000 0.954 176 D HN 0.236 nan 8.370 nan 0.000 0.455 177 F N 1.838 121.676 119.950 -0.188 0.000 2.134 177 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 177 F C 2.140 177.761 175.800 -0.299 0.000 1.097 177 F CA 1.446 59.290 58.000 -0.261 0.000 1.264 177 F CB 0.027 38.853 39.000 -0.290 0.000 1.001 177 F HN -0.093 nan 8.300 nan 0.000 0.479 178 E N -0.110 119.874 120.200 -0.361 0.000 2.160 178 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 178 E C 0.960 177.366 176.600 -0.324 0.000 0.991 178 E CA 1.111 57.278 56.400 -0.389 0.000 0.810 178 E CB -0.280 29.345 29.700 -0.125 0.000 0.742 178 E HN 0.420 nan 8.360 nan 0.000 0.466 179 N N 0.980 119.535 118.700 -0.242 0.000 2.362 179 N HA 0.000 4.740 4.740 -0.001 0.000 0.204 179 N C -0.792 174.573 175.510 -0.242 0.000 1.166 179 N CA 0.281 53.215 53.050 -0.194 0.000 0.831 179 N CB 0.386 38.801 38.487 -0.120 0.000 1.008 179 N HN 0.163 nan 8.380 nan 0.000 0.472 180 E N -0.079 119.908 120.200 -0.355 0.000 2.513 180 E HA -0.212 4.138 4.350 -0.001 0.000 0.257 180 E C -0.685 175.754 176.600 -0.269 0.000 1.098 180 E CA 0.559 56.760 56.400 -0.333 0.000 0.752 180 E CB -0.601 28.965 29.700 -0.223 0.000 1.324 180 E HN 0.200 nan 8.360 nan 0.000 0.403 181 R N 0.249 120.539 120.500 -0.351 0.000 2.513 181 R HA 0.595 4.935 4.340 -0.001 0.000 0.301 181 R C -0.363 175.613 176.300 -0.540 0.000 0.968 181 R CA -0.643 55.110 56.100 -0.578 0.000 0.872 181 R CB 1.161 30.948 30.300 -0.855 0.000 1.177 181 R HN 0.084 nan 8.270 nan 0.000 0.444 182 I N 3.158 123.447 120.570 -0.468 0.000 2.447 182 I HA 0.268 4.437 4.170 -0.001 0.000 0.287 182 I C -0.077 175.844 176.117 -0.327 0.000 1.023 182 I CA -0.530 60.579 61.300 -0.317 0.000 1.083 182 I CB 1.648 39.635 38.000 -0.022 0.000 1.245 182 I HN 0.542 nan 8.210 nan 0.000 0.434 183 Y N 4.146 124.444 120.300 -0.004 0.000 2.481 183 Y HA 0.268 4.817 4.550 -0.001 0.000 0.258 183 Y C 0.684 176.762 175.900 0.297 0.000 1.103 183 Y CA -0.442 57.776 58.100 0.195 0.000 1.287 183 Y CB 0.019 38.559 38.460 0.133 0.000 1.108 183 Y HN 0.283 nan 8.280 nan 0.000 0.529 184 F N 1.545 121.615 119.950 0.200 0.000 2.602 184 F HA 0.090 4.617 4.527 -0.001 0.000 0.367 184 F C 1.218 177.162 175.800 0.241 0.000 1.126 184 F CA -1.087 56.982 58.000 0.115 0.000 1.321 184 F CB -0.032 39.069 39.000 0.168 0.000 1.094 184 F HN -0.138 nan 8.300 nan 0.000 0.594 185 S N 2.478 118.454 115.700 0.459 0.000 2.592 185 S HA 0.207 4.677 4.470 -0.001 0.000 0.271 185 S C 0.994 175.748 174.600 0.257 0.000 1.326 185 S CA -0.766 57.638 58.200 0.340 0.000 1.024 185 S CB 0.989 64.336 63.200 0.245 0.000 0.921 185 S HN 0.637 nan 8.310 nan 0.000 0.527 186 K N 0.682 121.193 120.400 0.185 0.000 2.063 186 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 186 K C 2.357 179.026 176.600 0.114 0.000 1.048 186 K CA 1.447 57.812 56.287 0.130 0.000 0.928 186 K CB -0.235 32.315 32.500 0.083 0.000 0.713 186 K HN 0.641 nan 8.250 nan 0.000 0.442 187 Q N 1.256 121.118 119.800 0.104 0.000 2.061 187 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 187 Q C 2.120 178.165 176.000 0.075 0.000 0.984 187 Q CA 1.699 57.546 55.803 0.073 0.000 0.846 187 Q CB 0.007 28.781 28.738 0.060 0.000 0.902 187 Q HN 0.054 nan 8.270 nan 0.000 0.421 188 R N 0.144 120.704 120.500 0.100 0.000 2.073 188 R HA 0.061 4.401 4.340 -0.001 0.000 0.229 188 R C 2.490 178.888 176.300 0.163 0.000 1.120 188 R CA 0.902 57.051 56.100 0.081 0.000 0.967 188 R CB -0.708 29.596 30.300 0.007 0.000 0.862 188 R HN 0.307 nan 8.270 nan 0.000 0.436 189 L N 0.324 121.656 121.223 0.182 0.000 2.042 189 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 189 L C 2.477 179.436 176.870 0.147 0.000 1.076 189 L CA 1.769 56.726 54.840 0.195 0.000 0.749 189 L CB -0.436 41.753 42.059 0.216 0.000 0.893 189 L HN 0.195 nan 8.230 nan 0.000 0.432 190 K N -0.143 120.320 120.400 0.105 0.000 2.057 190 K HA -0.245 4.075 4.320 -0.001 0.000 0.206 190 K C 2.217 178.836 176.600 0.031 0.000 1.050 190 K CA 1.437 57.758 56.287 0.058 0.000 0.935 190 K CB -0.034 32.491 32.500 0.042 0.000 0.715 190 K HN 0.288 nan 8.250 nan 0.000 0.439 191 Q N -0.539 119.281 119.800 0.032 0.000 2.084 191 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 191 Q C 1.067 176.986 176.000 -0.136 0.000 0.978 191 Q CA 1.560 57.324 55.803 -0.066 0.000 0.844 191 Q CB -0.033 28.642 28.738 -0.105 0.000 0.898 191 Q HN 0.455 nan 8.270 nan 0.000 0.426 192 Y N 0.848 121.120 120.300 -0.047 0.000 2.490 192 Y HA 0.114 4.663 4.550 -0.001 0.000 0.281 192 Y C -0.265 175.649 175.900 0.023 0.000 1.174 192 Y CA 0.419 58.519 58.100 0.000 0.000 1.295 192 Y CB 0.497 38.938 38.460 -0.031 0.000 1.062 192 Y HN 0.196 nan 8.280 nan 0.000 0.522 193 E N -0.326 119.911 120.200 0.062 0.000 2.271 193 E HA -0.173 4.176 4.350 -0.001 0.000 0.223 193 E C -1.176 175.401 176.600 -0.039 0.000 1.223 193 E CA 0.059 56.420 56.400 -0.065 0.000 0.704 193 E CB -1.738 27.806 29.700 -0.259 0.000 1.194 193 E HN 0.034 nan 8.360 nan 0.000 0.375 194 V N 1.273 121.247 119.914 0.100 0.000 2.448 194 V HA 0.308 4.428 4.120 -0.001 0.000 0.295 194 V C -0.008 176.174 176.094 0.148 0.000 1.025 194 V CA -0.651 61.752 62.300 0.172 0.000 0.859 194 V CB 1.929 33.921 31.823 0.282 0.000 0.988 194 V HN 0.238 nan 8.190 nan 0.000 0.431 195 D N 4.464 124.930 120.400 0.111 0.000 2.440 195 D HA 0.329 4.969 4.640 -0.001 0.000 0.239 195 D C 0.905 177.228 176.300 0.039 0.000 1.084 195 D CA -0.514 53.532 54.000 0.075 0.000 0.843 195 D CB 1.471 42.295 40.800 0.040 0.000 1.097 195 D HN 0.218 nan 8.370 nan 0.000 0.531 196 I N 3.044 123.628 120.570 0.023 0.000 2.208 196 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 196 I C 2.297 178.117 176.117 -0.496 0.000 1.097 196 I CA 0.979 62.193 61.300 -0.144 0.000 1.363 196 I CB -1.426 36.508 38.000 -0.110 0.000 1.051 196 I HN 0.492 nan 8.210 nan 0.000 0.413 197 A N 0.270 122.809 122.820 -0.469 0.000 1.908 197 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 197 A C 2.363 179.849 177.584 -0.163 0.000 1.181 197 A CA 1.782 53.540 52.037 -0.465 0.000 0.627 197 A CB -0.559 18.483 19.000 0.069 0.000 0.818 197 A HN 0.431 nan 8.150 nan 0.000 0.445 198 E N 0.176 120.329 120.200 -0.078 0.000 2.072 198 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 198 E C 2.060 178.637 176.600 -0.038 0.000 0.985 198 E CA 1.477 57.866 56.400 -0.019 0.000 0.801 198 E CB -0.217 29.485 29.700 0.003 0.000 0.750 198 E HN 0.323 nan 8.360 nan 0.000 0.452 199 V N 0.768 120.629 119.914 -0.089 0.000 2.358 199 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 199 V C 2.294 178.306 176.094 -0.137 0.000 1.047 199 V CA 1.841 64.056 62.300 -0.142 0.000 1.035 199 V CB -0.803 30.864 31.823 -0.260 0.000 0.658 199 V HN 0.322 nan 8.190 nan 0.000 0.452 200 Y N 0.822 120.935 120.300 -0.312 0.000 2.165 200 Y HA -0.310 4.240 4.550 -0.001 0.000 0.286 200 Y C 2.660 178.590 175.900 0.050 0.000 1.155 200 Y CA 2.317 60.286 58.100 -0.218 0.000 1.164 200 Y CB -0.051 38.147 38.460 -0.437 0.000 0.978 200 Y HN 0.234 nan 8.280 nan 0.000 0.513 201 Q N 0.056 119.925 119.800 0.114 0.000 2.083 201 Q HA -0.098 4.241 4.340 -0.001 0.000 0.198 201 Q C 1.291 177.288 176.000 -0.006 0.000 0.969 201 Q CA 1.827 57.673 55.803 0.071 0.000 0.838 201 Q CB 0.010 28.807 28.738 0.100 0.000 0.900 201 Q HN 0.403 nan 8.270 nan 0.000 0.436 202 N N -1.093 117.599 118.700 -0.013 0.000 2.197 202 N HA 0.261 5.000 4.740 -0.001 0.000 0.201 202 N C -0.303 175.188 175.510 -0.031 0.000 1.148 202 N CA 0.875 53.913 53.050 -0.020 0.000 0.883 202 N CB 1.533 40.018 38.487 -0.004 0.000 1.012 202 N HN 0.233 nan 8.380 nan 0.000 0.507 203 G N 0.495 109.267 108.800 -0.046 0.000 2.612 203 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.686 203 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.686 203 G C -0.222 174.635 174.900 -0.071 0.000 1.274 203 G CA -0.490 44.581 45.100 -0.049 0.000 0.849 203 G HN 0.285 nan 8.290 nan 0.000 0.595 204 V N -0.717 119.157 119.914 -0.066 0.000 3.376 204 V HA 0.726 4.846 4.120 -0.001 0.000 0.303 204 V C 0.480 176.587 176.094 0.021 0.000 1.100 204 V CA 0.502 62.768 62.300 -0.057 0.000 1.126 204 V CB 1.411 33.241 31.823 0.012 0.000 1.085 204 V HN 2.182 nan 8.190 nan 0.000 0.480 205 N N 0.395 119.145 118.700 0.084 0.000 2.902 205 N HA 0.385 5.125 4.740 -0.001 0.000 0.268 205 N C 0.029 175.580 175.510 0.068 0.000 1.450 205 N CA -0.738 52.364 53.050 0.086 0.000 0.819 205 N CB 0.410 38.978 38.487 0.135 0.000 1.540 205 N HN 0.414 nan 8.380 nan 0.000 0.545 206 N N -0.530 118.169 118.700 -0.003 0.000 2.244 206 N HA -0.096 4.644 4.740 -0.001 0.000 0.183 206 N C 1.099 176.567 175.510 -0.070 0.000 1.016 206 N CA 1.045 54.047 53.050 -0.080 0.000 0.866 206 N CB -0.547 37.858 38.487 -0.137 0.000 0.980 206 N HN 0.504 nan 8.380 nan 0.000 0.430 207 H N -0.765 118.359 119.070 0.089 0.000 2.290 207 H HA -0.156 4.399 4.556 -0.001 0.000 0.298 207 H C 1.772 177.178 175.328 0.131 0.000 1.087 207 H CA 1.462 57.590 56.048 0.133 0.000 1.291 207 H CB -0.637 29.207 29.762 0.137 0.000 1.369 207 H HN 0.319 nan 8.280 nan 0.000 0.492 208 Y N 1.426 121.823 120.300 0.162 0.000 2.145 208 Y HA -0.182 4.367 4.550 -0.001 0.000 0.286 208 Y C 2.623 178.520 175.900 -0.005 0.000 1.145 208 Y CA 1.219 59.378 58.100 0.098 0.000 1.148 208 Y CB -0.620 37.889 38.460 0.083 0.000 0.981 208 Y HN -0.008 nan 8.280 nan 0.000 0.507 209 I N 0.238 120.737 120.570 -0.118 0.000 2.208 209 I HA -0.350 3.819 4.170 -0.001 0.000 0.245 209 I C 1.944 177.930 176.117 -0.219 0.000 1.097 209 I CA 1.708 62.753 61.300 -0.424 0.000 1.363 209 I CB -0.464 37.238 38.000 -0.496 0.000 1.051 209 I HN 0.237 nan 8.210 nan 0.000 0.413 210 D N 0.497 120.845 120.400 -0.087 0.000 2.123 210 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 210 D C 1.976 178.148 176.300 -0.214 0.000 0.992 210 D CA 1.166 55.169 54.000 0.005 0.000 0.833 210 D CB -0.287 40.631 40.800 0.196 0.000 0.954 210 D HN 0.201 nan 8.370 nan 0.000 0.455 211 L N -0.701 120.257 121.223 -0.441 0.000 2.027 211 L HA -0.040 4.300 4.340 -0.001 0.000 0.206 211 L C 2.131 178.674 176.870 -0.545 0.000 1.074 211 L CA 1.549 55.861 54.840 -0.879 0.000 0.745 211 L CB -0.756 40.901 42.059 -0.669 0.000 0.898 211 L HN 0.152 nan 8.230 nan 0.000 0.433 212 W N 0.753 121.686 121.300 -0.611 0.000 2.318 212 W HA -0.219 4.441 4.660 -0.001 0.000 0.313 212 W C 2.353 178.809 176.519 -0.104 0.000 1.221 212 W CA 1.983 59.125 57.345 -0.339 0.000 1.266 212 W CB 0.108 29.367 29.460 -0.335 0.000 1.150 212 W HN 0.152 nan 8.180 nan 0.000 0.496 213 E N -0.790 119.575 120.200 0.276 0.000 2.204 213 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 213 E C 1.691 178.289 176.600 -0.003 0.000 0.989 213 E CA 1.396 57.936 56.400 0.233 0.000 0.824 213 E CB -1.050 28.799 29.700 0.249 0.000 0.756 213 E HN 0.565 nan 8.360 nan 0.000 0.477 214 Y N 0.533 120.688 120.300 -0.242 0.000 2.097 214 Y HA -0.326 4.224 4.550 -0.001 0.000 0.282 214 Y C 1.986 177.682 175.900 -0.340 0.000 1.152 214 Y CA 1.798 59.698 58.100 -0.334 0.000 1.136 214 Y CB -0.452 37.650 38.460 -0.598 0.000 0.975 214 Y HN -0.028 nan 8.280 nan 0.000 0.498 215 Y N -0.194 119.956 120.300 -0.251 0.000 2.200 215 Y HA -0.113 4.436 4.550 -0.001 0.000 0.290 215 Y C 2.685 178.386 175.900 -0.331 0.000 1.137 215 Y CA 1.104 59.036 58.100 -0.280 0.000 1.163 215 Y CB -1.186 37.131 38.460 -0.239 0.000 0.988 215 Y HN 0.254 nan 8.280 nan 0.000 0.518 216 A N 0.234 122.875 122.820 -0.299 0.000 1.908 216 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 216 A C 2.465 179.962 177.584 -0.146 0.000 1.181 216 A CA 2.042 53.886 52.037 -0.322 0.000 0.627 216 A CB -1.254 17.497 19.000 -0.414 0.000 0.818 216 A HN 0.411 nan 8.150 nan 0.000 0.445 217 A N -0.214 122.521 122.820 -0.142 0.000 1.933 217 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 217 A C 2.108 179.614 177.584 -0.130 0.000 1.175 217 A CA 1.474 53.444 52.037 -0.112 0.000 0.628 217 A CB -0.580 18.345 19.000 -0.125 0.000 0.814 217 A HN 0.520 nan 8.150 nan 0.000 0.444 218 I N -0.265 120.184 120.570 -0.202 0.000 2.179 218 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 218 I C 2.993 179.064 176.117 -0.077 0.000 1.088 218 I CA 1.127 62.329 61.300 -0.163 0.000 1.357 218 I CB -0.395 37.499 38.000 -0.177 0.000 1.051 218 I HN 0.349 nan 8.210 nan 0.000 0.409 219 A N 0.493 123.286 122.820 -0.045 0.000 1.908 219 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 219 A C 2.189 179.810 177.584 0.062 0.000 1.181 219 A CA 1.858 53.900 52.037 0.009 0.000 0.627 219 A CB -0.615 18.386 19.000 0.001 0.000 0.818 219 A HN 0.472 nan 8.150 nan 0.000 0.445 220 E N -0.527 119.695 120.200 0.036 0.000 2.072 220 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 220 E C 2.103 178.807 176.600 0.173 0.000 0.985 220 E CA 1.373 57.837 56.400 0.106 0.000 0.801 220 E CB -0.136 29.596 29.700 0.053 0.000 0.750 220 E HN 0.688 nan 8.360 nan 0.000 0.452 221 K N 0.907 121.350 120.400 0.072 0.000 2.057 221 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 221 K C 1.483 178.113 176.600 0.050 0.000 1.049 221 K CA 1.696 58.011 56.287 0.047 0.000 0.931 221 K CB 0.100 32.593 32.500 -0.011 0.000 0.714 221 K HN -0.022 nan 8.250 nan 0.000 0.440 222 D N 0.174 120.601 120.400 0.045 0.000 2.117 222 D HA -0.165 4.475 4.640 -0.001 0.000 0.198 222 D C 1.649 178.007 176.300 0.097 0.000 0.982 222 D CA 0.902 54.925 54.000 0.039 0.000 0.828 222 D CB -0.278 40.527 40.800 0.008 0.000 0.967 222 D HN 0.253 nan 8.370 nan 0.000 0.464 223 F N 2.138 122.099 119.950 0.018 0.000 2.095 223 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 223 F C 2.278 178.103 175.800 0.043 0.000 1.104 223 F CA 1.508 59.534 58.000 0.044 0.000 1.232 223 F CB -0.037 38.996 39.000 0.055 0.000 0.987 223 F HN -0.211 nan 8.300 nan 0.000 0.475 224 R N 0.240 120.701 120.500 -0.065 0.000 2.081 224 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 224 R C 1.871 178.070 176.300 -0.168 0.000 1.131 224 R CA 1.601 57.592 56.100 -0.181 0.000 0.960 224 R CB -0.637 29.675 30.300 0.021 0.000 0.856 224 R HN 0.341 nan 8.270 nan 0.000 0.436 225 D N 0.106 120.454 120.400 -0.087 0.000 2.117 225 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 225 D C 1.992 178.244 176.300 -0.079 0.000 0.987 225 D CA 0.959 54.919 54.000 -0.066 0.000 0.829 225 D CB -0.207 40.572 40.800 -0.035 0.000 0.961 225 D HN -0.016 nan 8.370 nan 0.000 0.460 226 V N 1.206 121.069 119.914 -0.086 0.000 2.287 226 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 226 V C 2.485 178.523 176.094 -0.094 0.000 1.053 226 V CA 1.276 63.544 62.300 -0.055 0.000 1.027 226 V CB -0.373 31.450 31.823 0.000 0.000 0.646 226 V HN 0.204 nan 8.190 nan 0.000 0.447 227 M N -0.250 119.195 119.600 -0.259 0.000 2.149 227 M HA -0.181 4.298 4.480 -0.001 0.000 0.261 227 M C 1.895 178.130 176.300 -0.109 0.000 1.064 227 M CA 1.600 56.761 55.300 -0.232 0.000 1.102 227 M CB -1.424 30.914 32.600 -0.436 0.000 1.369 227 M HN 0.361 nan 8.290 nan 0.000 0.408 228 D N 0.119 120.454 120.400 -0.108 0.000 2.264 228 D HA -0.103 4.537 4.640 -0.001 0.000 0.208 228 D C 1.247 177.516 176.300 -0.051 0.000 0.966 228 D CA 0.883 54.842 54.000 -0.068 0.000 0.864 228 D CB -0.059 40.704 40.800 -0.062 0.000 0.933 228 D HN 0.528 nan 8.370 nan 0.000 0.499 229 Q N -0.223 119.547 119.800 -0.050 0.000 2.175 229 Q HA 0.188 4.527 4.340 -0.001 0.000 0.225 229 Q C 1.219 177.192 176.000 -0.045 0.000 0.837 229 Q CA -0.296 55.471 55.803 -0.061 0.000 1.032 229 Q CB 0.766 29.451 28.738 -0.088 0.000 1.137 229 Q HN 0.115 nan 8.270 nan 0.000 0.483 230 I N 1.048 121.640 120.570 0.036 0.000 2.567 230 I HA -0.246 3.923 4.170 -0.001 0.000 0.257 230 I C 1.511 177.712 176.117 0.140 0.000 1.184 230 I CA 1.309 62.714 61.300 0.174 0.000 1.451 230 I CB 0.215 38.331 38.000 0.193 0.000 1.089 230 I HN 0.001 nan 8.210 nan 0.000 0.441 231 K N 0.209 120.625 120.400 0.027 0.000 2.504 231 K HA -0.001 4.318 4.320 -0.001 0.000 0.195 231 K C 2.057 178.608 176.600 -0.081 0.000 1.036 231 K CA 1.295 57.587 56.287 0.008 0.000 0.984 231 K CB -0.770 31.726 32.500 -0.008 0.000 0.788 231 K HN 0.492 nan 8.250 nan 0.000 0.488 232 V N -1.542 118.229 119.914 -0.240 0.000 2.720 232 V HA -0.079 4.040 4.120 -0.001 0.000 0.256 232 V C 0.987 176.822 176.094 -0.432 0.000 1.082 232 V CA 0.848 62.899 62.300 -0.416 0.000 1.101 232 V CB -0.867 30.565 31.823 -0.652 0.000 0.693 232 V HN -0.106 nan 8.190 nan 0.000 0.479 233 F N 1.751 121.677 119.950 -0.040 0.000 2.380 233 F HA 0.627 5.153 4.527 -0.001 0.000 0.321 233 F C 1.230 177.013 175.800 -0.028 0.000 1.103 233 F CA -0.379 57.593 58.000 -0.046 0.000 1.067 233 F CB 0.875 39.854 39.000 -0.036 0.000 1.265 233 F HN 0.120 nan 8.300 nan 0.000 0.517 234 S N 1.030 116.833 115.700 0.172 0.000 2.573 234 S HA 0.032 4.501 4.470 -0.001 0.000 0.277 234 S C 1.085 175.735 174.600 0.082 0.000 1.346 234 S CA -0.623 57.624 58.200 0.078 0.000 1.034 234 S CB 0.411 63.629 63.200 0.030 0.000 0.879 234 S HN 0.633 nan 8.310 nan 0.000 0.528 235 I N 1.732 122.339 120.570 0.062 0.000 2.264 235 I HA -0.151 4.019 4.170 -0.001 0.000 0.248 235 I C 2.029 178.168 176.117 0.036 0.000 1.111 235 I CA 1.792 63.136 61.300 0.072 0.000 1.382 235 I CB -0.713 37.328 38.000 0.067 0.000 1.060 235 I HN 0.860 nan 8.210 nan 0.000 0.418 236 E N 0.798 121.003 120.200 0.009 0.000 2.106 236 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 236 E C 2.185 178.756 176.600 -0.048 0.000 0.984 236 E CA 1.349 57.735 56.400 -0.023 0.000 0.806 236 E CB -0.667 29.016 29.700 -0.028 0.000 0.750 236 E HN 0.569 nan 8.360 nan 0.000 0.458 237 A N 0.761 123.564 122.820 -0.027 0.000 2.016 237 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 237 A C 2.001 179.537 177.584 -0.079 0.000 1.162 237 A CA 0.903 52.911 52.037 -0.049 0.000 0.662 237 A CB -0.309 18.669 19.000 -0.038 0.000 0.812 237 A HN 0.164 nan 8.150 nan 0.000 0.450 238 Q N -0.061 119.721 119.800 -0.029 0.000 2.014 238 Q HA -0.170 4.170 4.340 -0.001 0.000 0.207 238 Q C -0.529 175.342 176.000 -0.215 0.000 0.993 238 Q CA 2.234 58.031 55.803 -0.010 0.000 0.850 238 Q CB -1.052 27.782 28.738 0.161 0.000 0.916 238 Q HN 0.555 nan 8.270 nan 0.000 0.417 239 P HA -0.129 nan 4.420 nan 0.000 0.220 239 P C 0.922 178.094 177.300 -0.214 0.000 1.148 239 P CA 1.124 63.824 63.100 -0.667 0.000 0.803 239 P CB 0.040 31.231 31.700 -0.848 0.000 0.782 240 I N -0.446 120.013 120.570 -0.186 0.000 2.286 240 I HA -0.151 4.018 4.170 -0.001 0.000 0.245 240 I C 2.576 178.541 176.117 -0.254 0.000 1.104 240 I CA 1.200 62.380 61.300 -0.201 0.000 1.397 240 I CB -0.738 37.160 38.000 -0.170 0.000 1.072 240 I HN -0.195 nan 8.210 nan 0.000 0.417 241 I N -0.092 120.362 120.570 -0.194 0.000 2.252 241 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 241 I C 2.488 178.561 176.117 -0.075 0.000 1.102 241 I CA 1.251 62.441 61.300 -0.184 0.000 1.385 241 I CB -0.335 37.477 38.000 -0.313 0.000 1.064 241 I HN 0.278 nan 8.210 nan 0.000 0.414 242 E N 1.016 121.204 120.200 -0.019 0.000 2.085 242 E HA -0.285 4.064 4.350 -0.001 0.000 0.194 242 E C 2.197 178.871 176.600 0.123 0.000 0.994 242 E CA 1.349 57.805 56.400 0.094 0.000 0.801 242 E CB -0.023 29.764 29.700 0.145 0.000 0.743 242 E HN 0.304 nan 8.360 nan 0.000 0.453 243 L N 0.760 122.014 121.223 0.051 0.000 1.994 243 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 243 L C 2.291 179.175 176.870 0.024 0.000 1.071 243 L CA 2.277 57.154 54.840 0.062 0.000 0.745 243 L CB -0.885 41.188 42.059 0.023 0.000 0.892 243 L HN 0.182 nan 8.230 nan 0.000 0.431 244 A N -0.335 122.430 122.820 -0.092 0.000 1.873 244 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 244 A C 2.456 180.142 177.584 0.169 0.000 1.193 244 A CA 2.498 54.515 52.037 -0.034 0.000 0.629 244 A CB -1.397 17.438 19.000 -0.274 0.000 0.826 244 A HN 0.625 nan 8.150 nan 0.000 0.447 245 A N -1.263 121.674 122.820 0.196 0.000 1.902 245 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 245 A C 2.252 179.996 177.584 0.267 0.000 1.181 245 A CA 1.560 53.794 52.037 0.327 0.000 0.623 245 A CB -0.438 18.839 19.000 0.462 0.000 0.818 245 A HN 0.361 nan 8.150 nan 0.000 0.443 246 R N -0.328 120.322 120.500 0.248 0.000 2.092 246 R HA 0.020 4.360 4.340 -0.001 0.000 0.231 246 R C 1.981 178.295 176.300 0.024 0.000 1.119 246 R CA 1.185 57.351 56.100 0.109 0.000 0.970 246 R CB -0.842 29.565 30.300 0.179 0.000 0.864 246 R HN 0.666 nan 8.270 nan 0.000 0.440 247 I N -0.638 119.967 120.570 0.059 0.000 2.163 247 I HA -0.335 3.835 4.170 -0.001 0.000 0.243 247 I C 2.094 178.233 176.117 0.036 0.000 1.085 247 I CA 1.452 62.759 61.300 0.012 0.000 1.347 247 I CB -0.355 37.637 38.000 -0.014 0.000 1.044 247 I HN 0.139 nan 8.210 nan 0.000 0.408 248 Y N 0.244 120.497 120.300 -0.079 0.000 2.200 248 Y HA -0.239 4.310 4.550 -0.001 0.000 0.290 248 Y C 2.552 178.401 175.900 -0.084 0.000 1.137 248 Y CA 0.926 58.984 58.100 -0.070 0.000 1.163 248 Y CB 0.161 38.641 38.460 0.033 0.000 0.988 248 Y HN 0.038 nan 8.280 nan 0.000 0.518 249 I N 0.450 120.991 120.570 -0.047 0.000 2.248 249 I HA -0.308 3.861 4.170 -0.001 0.000 0.248 249 I C 2.202 178.220 176.117 -0.166 0.000 1.107 249 I CA 1.666 62.826 61.300 -0.232 0.000 1.373 249 I CB -0.928 36.675 38.000 -0.661 0.000 1.055 249 I HN 0.316 nan 8.210 nan 0.000 0.418 250 E N 1.054 121.173 120.200 -0.134 0.000 2.265 250 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 250 E C 2.120 178.652 176.600 -0.113 0.000 0.996 250 E CA 0.785 57.119 56.400 -0.110 0.000 0.832 250 E CB -0.280 29.363 29.700 -0.095 0.000 0.756 250 E HN 0.496 nan 8.360 nan 0.000 0.491 251 I N 0.105 120.589 120.570 -0.143 0.000 2.264 251 I HA -0.313 3.857 4.170 -0.001 0.000 0.248 251 I C 2.031 178.126 176.117 -0.035 0.000 1.111 251 I CA 0.860 62.074 61.300 -0.144 0.000 1.382 251 I CB -0.252 37.584 38.000 -0.273 0.000 1.060 251 I HN 0.201 nan 8.210 nan 0.000 0.418 252 L N 0.009 121.244 121.223 0.020 0.000 2.042 252 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 252 L C 2.114 179.062 176.870 0.129 0.000 1.076 252 L CA 1.348 56.313 54.840 0.208 0.000 0.749 252 L CB -0.720 41.442 42.059 0.172 0.000 0.893 252 L HN 0.229 nan 8.230 nan 0.000 0.432 253 D N -0.433 119.971 120.400 0.007 0.000 2.178 253 D HA -0.141 4.498 4.640 -0.001 0.000 0.202 253 D C 2.248 178.471 176.300 -0.127 0.000 0.974 253 D CA 0.743 54.709 54.000 -0.057 0.000 0.841 253 D CB 0.066 40.830 40.800 -0.060 0.000 0.953 253 D HN 0.263 nan 8.370 nan 0.000 0.478 254 E N 0.217 120.339 120.200 -0.130 0.000 2.072 254 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 254 E C 2.419 178.898 176.600 -0.202 0.000 0.985 254 E CA 0.347 56.639 56.400 -0.179 0.000 0.801 254 E CB -0.271 29.311 29.700 -0.197 0.000 0.750 254 E HN 0.173 nan 8.360 nan 0.000 0.452 255 V N 1.714 121.525 119.914 -0.172 0.000 2.287 255 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 255 V C 2.453 178.176 176.094 -0.618 0.000 1.053 255 V CA 2.031 64.160 62.300 -0.285 0.000 1.027 255 V CB -0.520 31.213 31.823 -0.150 0.000 0.646 255 V HN 0.200 nan 8.190 nan 0.000 0.447 256 R N -0.266 119.824 120.500 -0.684 0.000 2.083 256 R HA -0.206 4.134 4.340 -0.001 0.000 0.237 256 R C 2.396 178.378 176.300 -0.529 0.000 1.137 256 R CA 1.777 57.347 56.100 -0.884 0.000 0.951 256 R CB -0.409 29.605 30.300 -0.477 0.000 0.851 256 R HN 0.617 nan 8.270 nan 0.000 0.434 257 Q N -0.151 119.454 119.800 -0.324 0.000 2.226 257 Q HA -0.061 4.278 4.340 -0.001 0.000 0.204 257 Q C 1.435 177.314 176.000 -0.203 0.000 0.975 257 Q CA 1.300 56.972 55.803 -0.219 0.000 0.866 257 Q CB 0.088 28.720 28.738 -0.176 0.000 0.915 257 Q HN 0.330 nan 8.270 nan 0.000 0.440 258 A N 0.869 123.546 122.820 -0.238 0.000 2.370 258 A HA 0.056 4.375 4.320 -0.001 0.000 0.238 258 A C -0.135 177.348 177.584 -0.168 0.000 1.289 258 A CA -0.347 51.587 52.037 -0.172 0.000 0.885 258 A CB 0.008 18.924 19.000 -0.141 0.000 0.961 258 A HN 0.343 nan 8.150 nan 0.000 0.499 259 N N -0.801 117.757 118.700 -0.237 0.000 2.721 259 N HA -0.271 4.469 4.740 -0.001 0.000 0.249 259 N C -0.631 174.901 175.510 0.036 0.000 1.072 259 N CA 1.431 54.419 53.050 -0.104 0.000 0.710 259 N CB -2.085 36.403 38.487 0.001 0.000 0.993 259 N HN 0.719 nan 8.380 nan 0.000 0.547 260 Y N -3.639 116.545 120.300 -0.193 0.000 4.272 260 Y HA -0.278 4.271 4.550 -0.001 0.000 0.232 260 Y C 1.148 176.983 175.900 -0.108 0.000 1.149 260 Y CA 1.066 59.025 58.100 -0.235 0.000 1.961 260 Y CB -2.469 35.866 38.460 -0.208 0.000 1.611 260 Y HN 0.280 nan 8.280 nan 0.000 0.682 261 T N 0.501 115.056 114.554 0.003 0.000 2.933 261 T HA 0.188 4.537 4.350 -0.001 0.000 0.306 261 T C 0.838 175.533 174.700 -0.008 0.000 1.045 261 T CA 0.033 62.139 62.100 0.010 0.000 1.143 261 T CB 0.380 69.258 68.868 0.016 0.000 1.003 261 T HN 0.317 nan 8.240 nan 0.000 0.540 262 L N 5.200 126.360 121.223 -0.104 0.000 2.628 262 L HA 0.291 4.630 4.340 -0.001 0.000 0.229 262 L C 1.532 178.125 176.870 -0.461 0.000 1.137 262 L CA 0.529 55.220 54.840 -0.249 0.000 0.909 262 L CB -0.108 41.742 42.059 -0.349 0.000 1.137 262 L HN 0.747 nan 8.230 nan 0.000 0.470 263 H N -0.769 118.295 119.070 -0.010 0.000 2.923 263 H HA 0.358 4.914 4.556 -0.001 0.000 0.268 263 H C -0.114 175.229 175.328 0.025 0.000 1.148 263 H CA 0.092 56.132 56.048 -0.013 0.000 1.146 263 H CB 0.971 30.669 29.762 -0.108 0.000 1.607 263 H HN 0.414 nan 8.280 nan 0.000 0.566 264 E N 0.393 120.653 120.200 0.100 0.000 2.430 264 E HA 0.314 4.663 4.350 -0.001 0.000 0.279 264 E C -0.819 175.832 176.600 0.086 0.000 1.003 264 E CA -1.075 55.380 56.400 0.092 0.000 0.801 264 E CB 2.321 32.074 29.700 0.087 0.000 1.313 264 E HN -0.061 nan 8.360 nan 0.000 0.459 265 R N 1.943 122.500 120.500 0.094 0.000 2.210 265 R HA 0.269 4.608 4.340 -0.001 0.000 0.338 265 R C 0.211 176.600 176.300 0.148 0.000 1.062 265 R CA -0.375 55.786 56.100 0.102 0.000 0.902 265 R CB 0.690 31.043 30.300 0.088 0.000 1.050 265 R HN 0.489 nan 8.270 nan 0.000 0.461 266 V N 2.853 122.832 119.914 0.108 0.000 3.133 266 V HA 0.611 4.731 4.120 -0.001 0.000 0.305 266 V C -0.290 175.900 176.094 0.160 0.000 1.084 266 V CA -0.367 61.983 62.300 0.083 0.000 1.089 266 V CB 0.654 32.446 31.823 -0.051 0.000 1.073 266 V HN 0.704 nan 8.190 nan 0.000 0.477 267 F N -0.521 119.386 119.950 -0.071 0.000 2.668 267 F HA 0.800 5.327 4.527 -0.001 0.000 0.309 267 F C -1.020 174.722 175.800 -0.098 0.000 1.117 267 F CA -1.413 56.533 58.000 -0.089 0.000 0.951 267 F CB 1.408 40.364 39.000 -0.072 0.000 1.323 267 F HN 0.379 nan 8.300 nan 0.000 0.451 268 V N 1.984 121.876 119.914 -0.038 0.000 2.368 268 V HA 0.184 4.303 4.120 -0.001 0.000 0.266 268 V C 0.331 176.443 176.094 0.031 0.000 1.045 268 V CA -0.523 61.705 62.300 -0.121 0.000 0.899 268 V CB 0.785 32.540 31.823 -0.113 0.000 1.006 268 V HN 0.849 nan 8.190 nan 0.000 0.470 269 E N 3.447 123.627 120.200 -0.033 0.000 2.534 269 E HA -0.097 4.253 4.350 -0.001 0.000 0.264 269 E C 1.179 177.780 176.600 0.002 0.000 0.981 269 E CA 0.108 56.575 56.400 0.113 0.000 0.948 269 E CB 0.535 30.247 29.700 0.019 0.000 0.934 269 E HN 0.619 nan 8.360 nan 0.000 0.459 270 K N 3.233 123.637 120.400 0.007 0.000 2.089 270 K HA -0.299 4.021 4.320 -0.001 0.000 0.210 270 K C 2.024 178.566 176.600 -0.095 0.000 1.048 270 K CA 1.916 58.150 56.287 -0.087 0.000 0.926 270 K CB -0.014 32.487 32.500 0.002 0.000 0.714 270 K HN 0.240 nan 8.250 nan 0.000 0.448 271 R N 1.289 121.774 120.500 -0.025 0.000 2.120 271 R HA -0.056 4.284 4.340 -0.001 0.000 0.234 271 R C 1.725 178.008 176.300 -0.030 0.000 1.123 271 R CA 1.665 57.760 56.100 -0.008 0.000 0.975 271 R CB -0.059 30.243 30.300 0.003 0.000 0.866 271 R HN 0.171 nan 8.270 nan 0.000 0.446 272 K N 0.118 120.482 120.400 -0.060 0.000 2.097 272 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 272 K C 1.940 178.488 176.600 -0.087 0.000 1.050 272 K CA 1.513 57.760 56.287 -0.066 0.000 0.938 272 K CB -0.027 32.422 32.500 -0.085 0.000 0.718 272 K HN 0.187 nan 8.250 nan 0.000 0.442 273 K N 0.494 120.772 120.400 -0.202 0.000 2.057 273 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 273 K C 2.204 178.711 176.600 -0.156 0.000 1.049 273 K CA 1.306 57.379 56.287 -0.357 0.000 0.931 273 K CB -0.144 31.790 32.500 -0.943 0.000 0.714 273 K HN 0.103 nan 8.250 nan 0.000 0.440 274 A N 1.975 124.768 122.820 -0.046 0.000 1.902 274 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 274 A C 2.087 179.804 177.584 0.221 0.000 1.181 274 A CA 1.657 53.837 52.037 0.240 0.000 0.623 274 A CB -0.395 18.737 19.000 0.219 0.000 0.818 274 A HN 0.242 nan 8.150 nan 0.000 0.443 275 K N -0.214 120.253 120.400 0.111 0.000 2.009 275 K HA -0.146 4.173 4.320 -0.001 0.000 0.210 275 K C 1.891 178.586 176.600 0.160 0.000 1.049 275 K CA 1.745 58.097 56.287 0.108 0.000 0.929 275 K CB -0.388 32.139 32.500 0.045 0.000 0.714 275 K HN 0.465 nan 8.250 nan 0.000 0.440 276 L N 0.050 121.352 121.223 0.132 0.000 2.042 276 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 276 L C 2.437 179.458 176.870 0.251 0.000 1.076 276 L CA 1.429 56.361 54.840 0.153 0.000 0.749 276 L CB -0.486 41.636 42.059 0.104 0.000 0.893 276 L HN 0.255 nan 8.230 nan 0.000 0.432 277 F N 0.029 120.053 119.950 0.123 0.000 2.134 277 F HA -0.330 4.196 4.527 -0.001 0.000 0.299 277 F C 2.752 178.629 175.800 0.128 0.000 1.097 277 F CA 1.683 59.765 58.000 0.137 0.000 1.264 277 F CB -0.037 39.084 39.000 0.202 0.000 1.001 277 F HN 0.146 nan 8.300 nan 0.000 0.479 278 H N 0.201 119.273 119.070 0.004 0.000 2.319 278 H HA -0.177 4.379 4.556 -0.001 0.000 0.299 278 H C 2.076 177.362 175.328 -0.070 0.000 1.092 278 H CA 2.464 58.446 56.048 -0.111 0.000 1.302 278 H CB -0.267 29.480 29.762 -0.025 0.000 1.373 278 H HN 0.378 nan 8.280 nan 0.000 0.497 279 E N -0.147 120.068 120.200 0.025 0.000 2.051 279 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 279 E C 2.352 178.944 176.600 -0.014 0.000 0.991 279 E CA 1.505 57.904 56.400 -0.002 0.000 0.799 279 E CB -0.044 29.707 29.700 0.086 0.000 0.748 279 E HN 0.547 nan 8.360 nan 0.000 0.449 280 I N 1.100 121.704 120.570 0.057 0.000 2.252 280 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 280 I C 2.167 178.352 176.117 0.114 0.000 1.102 280 I CA 0.821 62.208 61.300 0.144 0.000 1.385 280 I CB -0.184 37.948 38.000 0.220 0.000 1.064 280 I HN 0.054 nan 8.210 nan 0.000 0.414 281 N N 0.347 118.970 118.700 -0.129 0.000 2.244 281 N HA -0.162 4.578 4.740 -0.001 0.000 0.183 281 N C 2.028 177.449 175.510 -0.149 0.000 1.016 281 N CA 1.535 54.447 53.050 -0.230 0.000 0.866 281 N CB -0.077 38.006 38.487 -0.673 0.000 0.980 281 N HN 0.382 nan 8.380 nan 0.000 0.430 282 S N -0.276 115.284 115.700 -0.234 0.000 2.383 282 S HA -0.122 4.348 4.470 -0.001 0.000 0.227 282 S C 1.889 176.433 174.600 -0.092 0.000 1.026 282 S CA 0.863 58.941 58.200 -0.202 0.000 0.981 282 S CB -0.275 62.739 63.200 -0.310 0.000 0.818 282 S HN 0.280 nan 8.310 nan 0.000 0.472 283 K N -0.032 120.336 120.400 -0.052 0.000 2.057 283 K HA -0.053 4.266 4.320 -0.001 0.000 0.207 283 K C 0.126 176.647 176.600 -0.131 0.000 1.049 283 K CA 0.924 57.165 56.287 -0.077 0.000 0.931 283 K CB -0.164 32.301 32.500 -0.058 0.000 0.714 283 K HN 0.458 nan 8.250 nan 0.000 0.440 284 Y N 0.000 120.264 120.300 -0.060 0.000 2.660 284 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 284 Y CA 0.000 58.076 58.100 -0.040 0.000 1.940 284 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758