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 3gdr_1_A DATA FIRST_RESID 3 DATA SEQUENCE KATYKERAAT HPSPVAAKLF NIMHEKQTNL CASLDVRTTK ELLELVEALG DATA SEQUENCE PKICLLKTHV DILTDFSMEG TVKPLKALSA KYNFLLFENR KFADIGNTVK DATA SEQUENCE LQYSAGVYRI AEWADITNAH GVVGPGIVSG LKQAAEEVTK EPRGLLMLAE DATA SEQUENCE LSCKGSLATG EYTKGTVDIA KSDKDFVIGF IAQRDMGGRD EGYDWLIMTP DATA SEQUENCE GVGLDDKGDA LGQQYRTVDD VVSTGSDIII VGRGLFAKGR DAKVEGERYR DATA SEQUENCE KAGWEAYLRR 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.566 176.600 -0.056 0.000 0.988 3 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 3 K CB 0.000 32.515 32.500 0.025 0.000 1.064 4 A N 0.799 123.579 122.820 -0.066 0.000 2.310 4 A HA 0.426 4.746 4.320 -0.000 0.000 0.260 4 A C 0.367 177.888 177.584 -0.104 0.000 1.112 4 A CA 0.236 52.220 52.037 -0.088 0.000 0.804 4 A CB -0.141 18.802 19.000 -0.094 0.000 1.081 4 A HN 0.690 nan 8.150 nan 0.000 0.499 5 T N -2.199 112.298 114.554 -0.095 0.000 2.813 5 T HA 0.256 4.606 4.350 -0.000 0.000 0.297 5 T C 0.737 175.404 174.700 -0.055 0.000 1.036 5 T CA 0.317 62.385 62.100 -0.053 0.000 1.044 5 T CB 0.012 68.884 68.868 0.007 0.000 0.993 5 T HN 0.414 nan 8.240 nan 0.000 0.535 6 Y N 0.544 120.920 120.300 0.127 0.000 2.165 6 Y HA -0.024 4.526 4.550 -0.000 0.000 0.286 6 Y C 2.691 178.565 175.900 -0.044 0.000 1.155 6 Y CA 1.304 59.418 58.100 0.024 0.000 1.164 6 Y CB -0.697 37.898 38.460 0.226 0.000 0.978 6 Y HN 0.730 nan 8.280 nan 0.000 0.513 7 K N 0.668 121.145 120.400 0.129 0.000 2.032 7 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 7 K C 1.832 178.382 176.600 -0.083 0.000 1.048 7 K CA 2.042 58.277 56.287 -0.087 0.000 0.927 7 K CB -0.164 32.075 32.500 -0.435 0.000 0.712 7 K HN 0.387 nan 8.250 nan 0.000 0.441 8 E N -0.064 120.080 120.200 -0.092 0.000 2.110 8 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 8 E C 2.151 178.671 176.600 -0.134 0.000 0.988 8 E CA 1.161 57.503 56.400 -0.097 0.000 0.804 8 E CB 0.063 29.709 29.700 -0.090 0.000 0.745 8 E HN 0.281 nan 8.360 nan 0.000 0.458 9 R N 0.337 120.688 120.500 -0.249 0.000 2.115 9 R HA -0.055 4.284 4.340 -0.000 0.000 0.230 9 R C 2.310 178.456 176.300 -0.257 0.000 1.111 9 R CA 1.016 56.873 56.100 -0.404 0.000 0.976 9 R CB -0.216 29.512 30.300 -0.952 0.000 0.870 9 R HN 0.096 nan 8.270 nan 0.000 0.445 10 A N 1.289 124.022 122.820 -0.145 0.000 1.930 10 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 10 A C 2.321 179.962 177.584 0.095 0.000 1.175 10 A CA 1.525 53.635 52.037 0.122 0.000 0.627 10 A CB -0.521 18.593 19.000 0.190 0.000 0.815 10 A HN 0.370 nan 8.150 nan 0.000 0.443 11 A N -0.605 122.232 122.820 0.028 0.000 2.121 11 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 11 A C 2.025 179.620 177.584 0.017 0.000 1.154 11 A CA 2.095 54.145 52.037 0.021 0.000 0.679 11 A CB -0.703 18.294 19.000 -0.007 0.000 0.795 11 A HN 0.801 nan 8.150 nan 0.000 0.458 12 T N -4.836 109.724 114.554 0.009 0.000 3.043 12 T HA 0.239 4.588 4.350 -0.000 0.000 0.272 12 T C 0.276 174.972 174.700 -0.007 0.000 0.990 12 T CA -0.194 61.897 62.100 -0.015 0.000 0.897 12 T CB -0.510 68.322 68.868 -0.060 0.000 1.111 12 T HN 0.450 nan 8.240 nan 0.000 0.529 13 H N 3.482 122.554 119.070 0.003 0.000 2.722 13 H HA 0.288 4.844 4.556 -0.000 0.000 0.328 13 H C -0.940 174.413 175.328 0.041 0.000 1.067 13 H CA -1.244 54.829 56.048 0.042 0.000 1.447 13 H CB 1.369 31.219 29.762 0.145 0.000 1.469 13 H HN -0.021 nan 8.280 nan 0.000 0.544 14 P HA -0.089 nan 4.420 nan 0.000 0.223 14 P C 0.131 177.552 177.300 0.201 0.000 1.151 14 P CA 0.472 63.603 63.100 0.051 0.000 0.787 14 P CB 0.464 32.130 31.700 -0.057 0.000 0.788 15 S N 1.567 117.545 115.700 0.465 0.000 2.452 15 S HA 0.270 4.739 4.470 -0.000 0.000 0.284 15 S C -1.278 173.427 174.600 0.176 0.000 1.171 15 S CA -1.768 56.610 58.200 0.296 0.000 1.064 15 S CB 0.781 64.139 63.200 0.263 0.000 0.967 15 S HN -0.062 nan 8.310 nan 0.000 0.484 16 P HA -0.084 nan 4.420 nan 0.000 0.220 16 P C 1.438 178.759 177.300 0.035 0.000 1.148 16 P CA 0.806 63.952 63.100 0.077 0.000 0.803 16 P CB 0.010 31.751 31.700 0.068 0.000 0.782 17 V N 0.872 120.793 119.914 0.011 0.000 2.379 17 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 17 V C 2.873 178.891 176.094 -0.126 0.000 1.044 17 V CA 2.096 64.370 62.300 -0.043 0.000 1.036 17 V CB -1.642 30.150 31.823 -0.053 0.000 0.664 17 V HN 0.100 nan 8.190 nan 0.000 0.453 18 A N 0.027 122.726 122.820 -0.203 0.000 1.930 18 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 18 A C 2.413 179.886 177.584 -0.184 0.000 1.175 18 A CA 1.838 53.629 52.037 -0.409 0.000 0.627 18 A CB -0.680 17.799 19.000 -0.868 0.000 0.815 18 A HN 0.537 nan 8.150 nan 0.000 0.443 19 A N 0.003 122.819 122.820 -0.006 0.000 1.902 19 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 19 A C 2.124 179.772 177.584 0.106 0.000 1.181 19 A CA 2.052 54.179 52.037 0.150 0.000 0.623 19 A CB -0.467 18.617 19.000 0.140 0.000 0.818 19 A HN 0.549 nan 8.150 nan 0.000 0.443 20 K N -0.892 119.529 120.400 0.034 0.000 2.057 20 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 20 K C 1.881 178.481 176.600 0.000 0.000 1.049 20 K CA 1.528 57.830 56.287 0.024 0.000 0.931 20 K CB -0.273 32.231 32.500 0.005 0.000 0.714 20 K HN 0.324 nan 8.250 nan 0.000 0.440 21 L N 0.372 121.543 121.223 -0.088 0.000 2.056 21 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 21 L C 1.810 178.592 176.870 -0.147 0.000 1.078 21 L CA 1.618 56.358 54.840 -0.167 0.000 0.749 21 L CB -0.565 41.299 42.059 -0.325 0.000 0.901 21 L HN 0.121 nan 8.230 nan 0.000 0.433 22 F N 0.219 120.137 119.950 -0.053 0.000 2.171 22 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 22 F C 2.318 178.161 175.800 0.072 0.000 1.090 22 F CA 1.722 59.716 58.000 -0.010 0.000 1.293 22 F CB -1.006 38.027 39.000 0.054 0.000 1.013 22 F HN 0.275 nan 8.300 nan 0.000 0.486 23 N N 0.086 118.939 118.700 0.255 0.000 2.188 23 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 23 N C 1.928 177.544 175.510 0.178 0.000 1.018 23 N CA 0.885 54.068 53.050 0.222 0.000 0.858 23 N CB -0.132 38.450 38.487 0.158 0.000 0.989 23 N HN 0.168 nan 8.380 nan 0.000 0.426 24 I N 0.826 121.457 120.570 0.101 0.000 2.226 24 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 24 I C 2.078 178.221 176.117 0.043 0.000 1.100 24 I CA 1.155 62.490 61.300 0.059 0.000 1.374 24 I CB -0.167 37.854 38.000 0.035 0.000 1.057 24 I HN 0.203 nan 8.210 nan 0.000 0.413 25 M N -0.522 119.101 119.600 0.038 0.000 2.086 25 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 25 M C 2.473 178.861 176.300 0.147 0.000 1.067 25 M CA 1.975 57.284 55.300 0.015 0.000 1.116 25 M CB -0.799 31.690 32.600 -0.184 0.000 1.348 25 M HN 0.269 nan 8.290 nan 0.000 0.407 26 H N 0.546 119.747 119.070 0.219 0.000 2.293 26 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 26 H C 1.731 177.115 175.328 0.094 0.000 1.082 26 H CA 2.158 58.391 56.048 0.307 0.000 1.308 26 H CB -0.041 29.910 29.762 0.315 0.000 1.375 26 H HN 0.388 nan 8.280 nan 0.000 0.495 27 E N -0.043 120.124 120.200 -0.056 0.000 2.153 27 E HA -0.122 4.227 4.350 -0.000 0.000 0.194 27 E C 1.519 178.011 176.600 -0.180 0.000 0.988 27 E CA 1.166 57.480 56.400 -0.144 0.000 0.811 27 E CB 0.122 29.827 29.700 0.008 0.000 0.746 27 E HN 0.503 nan 8.360 nan 0.000 0.466 28 K N 0.027 120.321 120.400 -0.177 0.000 2.358 28 K HA 0.106 4.426 4.320 -0.000 0.000 0.197 28 K C -0.295 176.075 176.600 -0.384 0.000 1.025 28 K CA -0.022 56.148 56.287 -0.196 0.000 1.104 28 K CB 0.668 33.112 32.500 -0.093 0.000 0.855 28 K HN -0.007 nan 8.250 nan 0.000 0.531 29 Q N 0.948 120.351 119.800 -0.662 0.000 2.451 29 Q HA -0.186 4.153 4.340 -0.000 0.000 0.305 29 Q C -0.580 174.724 176.000 -1.160 0.000 1.345 29 Q CA 0.880 55.771 55.803 -1.521 0.000 0.854 29 Q CB -1.686 26.314 28.738 -1.230 0.000 1.162 29 Q HN 0.287 nan 8.270 nan 0.000 0.440 30 T N -0.334 113.912 114.554 -0.513 0.000 2.923 30 T HA 0.556 4.905 4.350 -0.000 0.000 0.311 30 T C -0.527 174.257 174.700 0.140 0.000 1.183 30 T CA -0.274 61.810 62.100 -0.027 0.000 1.020 30 T CB 1.045 69.877 68.868 -0.060 0.000 1.165 30 T HN 0.366 nan 8.240 nan 0.000 0.482 31 N N 3.352 122.175 118.700 0.205 0.000 2.377 31 N HA 0.245 4.985 4.740 -0.000 0.000 0.259 31 N C -0.736 174.810 175.510 0.060 0.000 1.332 31 N CA -0.504 52.581 53.050 0.059 0.000 0.877 31 N CB 0.092 38.631 38.487 0.086 0.000 1.299 31 N HN 0.407 nan 8.380 nan 0.000 0.501 32 L N 0.707 121.966 121.223 0.060 0.000 2.289 32 L HA 0.574 4.914 4.340 -0.000 0.000 0.285 32 L C -0.699 176.167 176.870 -0.008 0.000 1.049 32 L CA -0.873 53.992 54.840 0.042 0.000 0.804 32 L CB 1.171 43.264 42.059 0.058 0.000 1.195 32 L HN 0.371 nan 8.230 nan 0.000 0.428 33 C N 5.583 124.878 119.300 -0.009 0.000 2.319 33 C HA 0.876 5.335 4.460 -0.000 0.000 0.323 33 C C 0.308 175.272 174.990 -0.044 0.000 1.277 33 C CA -0.494 58.517 59.018 -0.013 0.000 1.517 33 C CB -0.125 27.641 27.740 0.045 0.000 2.206 33 C HN 1.049 nan 8.230 nan 0.000 0.486 34 A N 4.854 127.625 122.820 -0.082 0.000 2.276 34 A HA 0.593 4.913 4.320 -0.000 0.000 0.300 34 A C 0.227 177.782 177.584 -0.049 0.000 1.235 34 A CA 0.049 52.031 52.037 -0.091 0.000 0.867 34 A CB 0.552 19.464 19.000 -0.146 0.000 1.137 34 A HN 1.136 nan 8.150 nan 0.000 0.527 35 S N 3.362 119.059 115.700 -0.006 0.000 2.434 35 S HA 0.506 4.976 4.470 -0.000 0.000 0.318 35 S C -0.524 174.125 174.600 0.082 0.000 1.062 35 S CA -0.501 57.738 58.200 0.065 0.000 1.116 35 S CB -0.620 62.623 63.200 0.072 0.000 0.977 35 S HN 0.553 nan 8.310 nan 0.000 0.480 36 L N 5.678 126.920 121.223 0.031 0.000 2.297 36 L HA 0.428 4.768 4.340 -0.000 0.000 0.277 36 L C -0.265 176.538 176.870 -0.111 0.000 1.040 36 L CA -0.675 54.080 54.840 -0.141 0.000 0.867 36 L CB 0.850 42.738 42.059 -0.285 0.000 1.244 36 L HN 0.610 nan 8.230 nan 0.000 0.433 37 D N 3.283 123.549 120.400 -0.223 0.000 2.772 37 D HA 0.230 4.870 4.640 -0.000 0.000 0.273 37 D C 0.058 176.282 176.300 -0.127 0.000 1.233 37 D CA -0.302 53.489 54.000 -0.349 0.000 0.984 37 D CB 0.686 41.059 40.800 -0.712 0.000 1.000 37 D HN 0.189 nan 8.370 nan 0.000 0.514 38 V N -1.440 118.403 119.914 -0.119 0.000 3.109 38 V HA 0.478 4.598 4.120 -0.000 0.000 0.317 38 V C 1.310 177.383 176.094 -0.035 0.000 1.074 38 V CA -1.039 61.214 62.300 -0.079 0.000 1.033 38 V CB 1.861 33.589 31.823 -0.159 0.000 1.111 38 V HN 0.104 nan 8.190 nan 0.000 0.458 39 R N 0.318 120.810 120.500 -0.014 0.000 2.210 39 R HA 0.146 4.486 4.340 -0.000 0.000 0.203 39 R C 0.585 176.891 176.300 0.011 0.000 1.010 39 R CA 1.041 57.143 56.100 0.005 0.000 1.008 39 R CB 0.111 30.417 30.300 0.010 0.000 0.923 39 R HN 0.955 nan 8.270 nan 0.000 0.469 40 T N -3.511 111.039 114.554 -0.006 0.000 2.893 40 T HA 0.228 4.578 4.350 -0.000 0.000 0.291 40 T C 0.869 175.556 174.700 -0.021 0.000 1.028 40 T CA -0.770 61.327 62.100 -0.005 0.000 0.995 40 T CB 2.279 71.141 68.868 -0.010 0.000 1.051 40 T HN -0.214 nan 8.240 nan 0.000 0.470 41 T N 1.274 115.818 114.554 -0.018 0.000 2.759 41 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 41 T C 1.813 176.482 174.700 -0.051 0.000 1.042 41 T CA 1.606 63.682 62.100 -0.040 0.000 1.140 41 T CB -0.302 68.529 68.868 -0.062 0.000 0.864 41 T HN 0.769 nan 8.240 nan 0.000 0.455 42 K N 1.034 121.408 120.400 -0.043 0.000 2.032 42 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 42 K C 2.358 178.928 176.600 -0.050 0.000 1.048 42 K CA 1.884 58.146 56.287 -0.042 0.000 0.927 42 K CB -0.131 32.350 32.500 -0.031 0.000 0.712 42 K HN 0.450 nan 8.250 nan 0.000 0.441 43 E N 0.319 120.485 120.200 -0.057 0.000 2.106 43 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 43 E C 2.100 178.627 176.600 -0.123 0.000 0.984 43 E CA 0.800 57.151 56.400 -0.081 0.000 0.806 43 E CB -0.077 29.574 29.700 -0.081 0.000 0.750 43 E HN 0.275 nan 8.360 nan 0.000 0.458 44 L N 1.011 122.165 121.223 -0.114 0.000 1.989 44 L HA -0.177 4.162 4.340 -0.000 0.000 0.211 44 L C 2.180 178.988 176.870 -0.103 0.000 1.071 44 L CA 1.732 56.494 54.840 -0.130 0.000 0.749 44 L CB -0.567 41.441 42.059 -0.086 0.000 0.890 44 L HN 0.255 nan 8.230 nan 0.000 0.431 45 L N -0.761 120.421 121.223 -0.068 0.000 2.131 45 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 45 L C 2.502 179.349 176.870 -0.039 0.000 1.092 45 L CA 1.430 56.246 54.840 -0.039 0.000 0.759 45 L CB -0.685 41.355 42.059 -0.031 0.000 0.903 45 L HN 0.402 nan 8.230 nan 0.000 0.435 46 E N 0.264 120.431 120.200 -0.056 0.000 2.047 46 E HA -0.195 4.154 4.350 -0.000 0.000 0.191 46 E C 2.360 178.913 176.600 -0.078 0.000 0.987 46 E CA 1.015 57.384 56.400 -0.052 0.000 0.799 46 E CB -0.122 29.548 29.700 -0.049 0.000 0.752 46 E HN 0.441 nan 8.360 nan 0.000 0.449 47 L N 0.604 121.753 121.223 -0.122 0.000 2.056 47 L HA -0.161 4.178 4.340 -0.000 0.000 0.207 47 L C 2.476 179.245 176.870 -0.168 0.000 1.078 47 L CA 0.636 55.379 54.840 -0.163 0.000 0.749 47 L CB -0.315 41.577 42.059 -0.279 0.000 0.901 47 L HN 0.043 nan 8.230 nan 0.000 0.433 48 V N -0.140 119.684 119.914 -0.149 0.000 2.407 48 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 48 V C 2.479 178.486 176.094 -0.146 0.000 1.055 48 V CA 1.942 64.152 62.300 -0.150 0.000 1.049 48 V CB -0.433 31.372 31.823 -0.030 0.000 0.662 48 V HN 0.445 nan 8.190 nan 0.000 0.455 49 E N 0.786 120.935 120.200 -0.085 0.000 2.051 49 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 49 E C 2.150 178.602 176.600 -0.247 0.000 0.991 49 E CA 1.685 58.028 56.400 -0.095 0.000 0.799 49 E CB -0.441 29.263 29.700 0.007 0.000 0.748 49 E HN 0.526 nan 8.360 nan 0.000 0.449 50 A N -0.015 122.702 122.820 -0.171 0.000 1.930 50 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 50 A C 2.163 179.624 177.584 -0.204 0.000 1.175 50 A CA 1.158 53.101 52.037 -0.157 0.000 0.627 50 A CB -0.429 18.517 19.000 -0.090 0.000 0.815 50 A HN 0.330 nan 8.150 nan 0.000 0.443 51 L N -1.079 120.003 121.223 -0.235 0.000 2.375 51 L HA 0.083 4.422 4.340 -0.000 0.000 0.215 51 L C 2.687 179.358 176.870 -0.332 0.000 1.108 51 L CA 0.432 55.127 54.840 -0.242 0.000 0.830 51 L CB -0.633 41.288 42.059 -0.229 0.000 0.959 51 L HN 0.455 nan 8.230 nan 0.000 0.457 52 G N 1.951 110.470 108.800 -0.468 0.000 2.703 52 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.222 52 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.222 52 G C -0.772 174.012 174.900 -0.195 0.000 1.183 52 G CA 1.207 46.037 45.100 -0.449 0.000 0.775 52 G HN 0.307 nan 8.290 nan 0.000 0.615 53 P HA 0.014 nan 4.420 nan 0.000 0.222 53 P C 1.577 178.859 177.300 -0.032 0.000 1.147 53 P CA 1.099 64.188 63.100 -0.018 0.000 0.790 53 P CB 0.167 31.852 31.700 -0.024 0.000 0.780 54 K N -0.779 119.571 120.400 -0.083 0.000 2.361 54 K HA 0.210 4.530 4.320 -0.000 0.000 0.194 54 K C 1.218 177.783 176.600 -0.059 0.000 1.032 54 K CA 0.124 56.374 56.287 -0.062 0.000 1.048 54 K CB 0.112 32.580 32.500 -0.054 0.000 0.842 54 K HN 0.342 nan 8.250 nan 0.000 0.526 55 I N -3.753 116.764 120.570 -0.089 0.000 2.910 55 I HA 0.310 4.479 4.170 -0.000 0.000 0.310 55 I C 0.448 176.558 176.117 -0.012 0.000 1.043 55 I CA -0.960 60.287 61.300 -0.090 0.000 1.053 55 I CB 2.046 39.917 38.000 -0.215 0.000 1.242 55 I HN -0.270 nan 8.210 nan 0.000 0.452 56 C N 2.343 121.642 119.300 -0.002 0.000 3.188 56 C HA 0.553 5.013 4.460 -0.000 0.000 0.315 56 C C 0.147 175.191 174.990 0.091 0.000 1.285 56 C CA -0.064 58.980 59.018 0.044 0.000 1.729 56 C CB -0.276 27.443 27.740 -0.035 0.000 2.257 56 C HN 0.671 nan 8.230 nan 0.000 0.645 57 L N 0.427 121.676 121.223 0.042 0.000 2.505 57 L HA 0.758 5.097 4.340 -0.000 0.000 0.259 57 L C -1.668 175.207 176.870 0.009 0.000 0.952 57 L CA -0.490 54.405 54.840 0.091 0.000 0.840 57 L CB 1.692 43.792 42.059 0.069 0.000 1.358 57 L HN 0.024 nan 8.230 nan 0.000 0.409 58 L N 3.877 125.148 121.223 0.080 0.000 2.325 58 L HA 0.576 4.915 4.340 -0.000 0.000 0.281 58 L C -0.825 176.093 176.870 0.081 0.000 1.004 58 L CA -0.219 54.610 54.840 -0.019 0.000 0.823 58 L CB 1.297 43.310 42.059 -0.076 0.000 1.236 58 L HN 0.701 nan 8.230 nan 0.000 0.415 59 K N 3.714 124.108 120.400 -0.009 0.000 2.264 59 K HA 0.464 4.784 4.320 -0.000 0.000 0.277 59 K C -0.385 176.113 176.600 -0.170 0.000 1.067 59 K CA -0.319 55.850 56.287 -0.196 0.000 0.900 59 K CB 0.613 32.916 32.500 -0.328 0.000 1.124 59 K HN 0.830 nan 8.250 nan 0.000 0.469 60 T N 1.084 115.533 114.554 -0.175 0.000 2.902 60 T HA 0.295 4.645 4.350 -0.000 0.000 0.280 60 T C -0.271 174.229 174.700 -0.332 0.000 0.992 60 T CA -0.578 61.486 62.100 -0.060 0.000 1.015 60 T CB 0.915 69.855 68.868 0.120 0.000 1.044 60 T HN 0.655 nan 8.240 nan 0.000 0.520 61 H N 0.563 119.590 119.070 -0.071 0.000 2.429 61 H HA 0.343 4.899 4.556 -0.000 0.000 0.231 61 H C 1.217 176.482 175.328 -0.106 0.000 1.416 61 H CA -0.481 55.500 56.048 -0.111 0.000 1.443 61 H CB 0.357 30.056 29.762 -0.106 0.000 1.591 61 H HN 0.539 nan 8.280 nan 0.000 0.507 62 V N -1.777 118.086 119.914 -0.085 0.000 2.469 62 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 62 V C 1.591 177.486 176.094 -0.331 0.000 1.064 62 V CA 1.834 64.015 62.300 -0.199 0.000 1.066 62 V CB 0.137 31.696 31.823 -0.440 0.000 0.667 62 V HN 0.461 nan 8.190 nan 0.000 0.461 63 D N 1.363 121.543 120.400 -0.366 0.000 2.263 63 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 63 D C 1.971 178.231 176.300 -0.067 0.000 0.971 63 D CA 2.100 55.940 54.000 -0.267 0.000 0.867 63 D CB -0.053 40.614 40.800 -0.221 0.000 0.929 63 D HN 0.794 nan 8.370 nan 0.000 0.492 64 I N -2.229 118.327 120.570 -0.023 0.000 3.728 64 I HA 0.111 4.281 4.170 -0.000 0.000 0.307 64 I C 0.610 176.751 176.117 0.040 0.000 1.276 64 I CA -0.182 61.125 61.300 0.012 0.000 1.285 64 I CB -0.021 37.980 38.000 0.002 0.000 1.038 64 I HN -0.246 nan 8.210 nan 0.000 0.445 65 L N 2.661 123.926 121.223 0.069 0.000 2.453 65 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 65 L C 1.663 178.609 176.870 0.127 0.000 1.182 65 L CA 0.197 55.103 54.840 0.111 0.000 0.858 65 L CB 1.203 43.380 42.059 0.196 0.000 1.120 65 L HN 0.368 nan 8.230 nan 0.000 0.474 66 T N -3.262 111.347 114.554 0.093 0.000 3.081 66 T HA 0.031 4.381 4.350 -0.000 0.000 0.250 66 T C 0.382 175.136 174.700 0.090 0.000 1.100 66 T CA 0.265 62.415 62.100 0.083 0.000 1.038 66 T CB -0.168 68.730 68.868 0.050 0.000 0.962 66 T HN 0.710 nan 8.240 nan 0.000 0.516 67 D N -0.004 120.457 120.400 0.101 0.000 2.837 67 D HA 0.209 4.849 4.640 -0.000 0.000 0.340 67 D C -0.390 175.961 176.300 0.085 0.000 1.451 67 D CA -0.987 53.056 54.000 0.073 0.000 0.798 67 D CB -1.172 39.641 40.800 0.021 0.000 1.169 67 D HN 0.346 nan 8.370 nan 0.000 0.449 68 F N 1.667 121.645 119.950 0.048 0.000 2.572 68 F HA 0.436 4.963 4.527 -0.000 0.000 0.370 68 F C -0.204 175.596 175.800 0.000 0.000 1.103 68 F CA 0.673 58.706 58.000 0.055 0.000 1.286 68 F CB 0.694 39.823 39.000 0.214 0.000 1.105 68 F HN -0.051 nan 8.300 nan 0.000 0.583 69 S N 6.702 121.815 115.700 -0.978 0.000 2.535 69 S HA 0.255 4.725 4.470 -0.000 0.000 0.272 69 S C 0.443 174.521 174.600 -0.869 0.000 1.149 69 S CA -0.877 56.927 58.200 -0.660 0.000 0.888 69 S CB 1.872 64.889 63.200 -0.305 0.000 1.110 69 S HN 0.658 nan 8.310 nan 0.000 0.463 70 M N 1.486 120.794 119.600 -0.486 0.000 2.117 70 M HA -0.038 4.441 4.480 -0.000 0.000 0.262 70 M C 1.642 177.780 176.300 -0.270 0.000 1.065 70 M CA 1.676 56.783 55.300 -0.321 0.000 1.114 70 M CB -1.069 31.484 32.600 -0.079 0.000 1.361 70 M HN 0.631 nan 8.290 nan 0.000 0.408 71 E N -0.273 119.800 120.200 -0.211 0.000 2.046 71 E HA -0.034 4.315 4.350 -0.000 0.000 0.190 71 E C 2.154 178.647 176.600 -0.177 0.000 0.982 71 E CA 1.540 57.846 56.400 -0.156 0.000 0.800 71 E CB -0.509 29.125 29.700 -0.111 0.000 0.756 71 E HN 0.558 nan 8.360 nan 0.000 0.449 72 G N -0.172 108.497 108.800 -0.217 0.000 2.603 72 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.214 72 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.214 72 G C 1.438 176.198 174.900 -0.233 0.000 1.140 72 G CA 0.964 45.948 45.100 -0.193 0.000 0.800 72 G HN 0.206 nan 8.290 nan 0.000 0.533 73 T N 0.024 114.355 114.554 -0.371 0.000 3.111 73 T HA 0.064 4.413 4.350 -0.000 0.000 0.236 73 T C 2.464 176.941 174.700 -0.373 0.000 0.984 73 T CA 0.599 62.472 62.100 -0.379 0.000 1.195 73 T CB -0.154 68.386 68.868 -0.548 0.000 0.929 73 T HN -0.047 nan 8.240 nan 0.000 0.431 74 V N 2.163 121.772 119.914 -0.508 0.000 2.358 74 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 74 V C 2.546 178.494 176.094 -0.244 0.000 1.047 74 V CA 1.706 63.724 62.300 -0.470 0.000 1.035 74 V CB -0.558 30.933 31.823 -0.553 0.000 0.658 74 V HN 0.389 nan 8.190 nan 0.000 0.452 75 K N 0.576 120.860 120.400 -0.193 0.000 2.001 75 K HA -0.177 4.142 4.320 -0.000 0.000 0.214 75 K C -0.040 176.506 176.600 -0.089 0.000 1.050 75 K CA 2.162 58.381 56.287 -0.112 0.000 0.934 75 K CB -1.118 31.321 32.500 -0.102 0.000 0.718 75 K HN 0.447 nan 8.250 nan 0.000 0.443 76 P HA -0.141 nan 4.420 nan 0.000 0.221 76 P C 1.394 178.676 177.300 -0.030 0.000 1.150 76 P CA 0.829 63.896 63.100 -0.056 0.000 0.800 76 P CB 0.085 31.751 31.700 -0.057 0.000 0.787 77 L N 0.374 121.563 121.223 -0.055 0.000 2.056 77 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 77 L C 2.362 179.239 176.870 0.011 0.000 1.078 77 L CA 1.951 56.790 54.840 -0.001 0.000 0.749 77 L CB -1.150 40.867 42.059 -0.070 0.000 0.901 77 L HN -0.183 nan 8.230 nan 0.000 0.433 78 K N -0.570 119.816 120.400 -0.024 0.000 2.097 78 K HA -0.008 4.311 4.320 -0.000 0.000 0.205 78 K C 2.078 178.638 176.600 -0.067 0.000 1.050 78 K CA 1.304 57.577 56.287 -0.024 0.000 0.938 78 K CB -0.741 31.761 32.500 0.003 0.000 0.718 78 K HN 0.355 nan 8.250 nan 0.000 0.442 79 A N 1.436 124.225 122.820 -0.052 0.000 1.933 79 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 79 A C 2.337 179.877 177.584 -0.074 0.000 1.175 79 A CA 1.164 53.164 52.037 -0.062 0.000 0.628 79 A CB -0.592 18.381 19.000 -0.045 0.000 0.814 79 A HN 0.174 nan 8.150 nan 0.000 0.444 80 L N 0.294 121.510 121.223 -0.011 0.000 2.056 80 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 80 L C 3.011 179.796 176.870 -0.141 0.000 1.078 80 L CA 1.557 56.460 54.840 0.105 0.000 0.749 80 L CB -0.423 41.819 42.059 0.306 0.000 0.901 80 L HN 0.612 nan 8.230 nan 0.000 0.433 81 S N -0.230 115.168 115.700 -0.503 0.000 2.423 81 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 81 S C 2.052 176.299 174.600 -0.589 0.000 1.014 81 S CA 0.716 58.187 58.200 -1.215 0.000 0.965 81 S CB -0.229 62.462 63.200 -0.848 0.000 0.785 81 S HN 0.336 nan 8.310 nan 0.000 0.495 82 A N 2.068 124.702 122.820 -0.311 0.000 1.930 82 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 82 A C 2.210 179.677 177.584 -0.195 0.000 1.176 82 A CA 1.299 53.217 52.037 -0.199 0.000 0.632 82 A CB -0.552 18.369 19.000 -0.133 0.000 0.819 82 A HN 0.560 nan 8.150 nan 0.000 0.445 83 K N -1.766 118.493 120.400 -0.235 0.000 2.057 83 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 83 K C 1.303 177.653 176.600 -0.416 0.000 1.050 83 K CA 1.525 57.605 56.287 -0.345 0.000 0.935 83 K CB -0.221 31.999 32.500 -0.467 0.000 0.715 83 K HN 0.504 nan 8.250 nan 0.000 0.439 84 Y N 0.237 120.520 120.300 -0.028 0.000 2.478 84 Y HA 0.152 4.702 4.550 -0.000 0.000 0.261 84 Y C 0.011 175.956 175.900 0.075 0.000 1.127 84 Y CA -0.039 58.112 58.100 0.084 0.000 1.288 84 Y CB 0.208 38.842 38.460 0.291 0.000 1.084 84 Y HN 0.196 nan 8.280 nan 0.000 0.530 85 N N 0.717 119.431 118.700 0.023 0.000 2.643 85 N HA -0.202 4.537 4.740 -0.000 0.000 0.267 85 N C -1.501 174.081 175.510 0.120 0.000 1.158 85 N CA 0.728 53.779 53.050 0.001 0.000 0.684 85 N CB -1.506 37.003 38.487 0.037 0.000 0.879 85 N HN 0.339 nan 8.380 nan 0.000 0.553 86 F N -0.697 119.289 119.950 0.061 0.000 2.668 86 F HA 0.720 5.247 4.527 -0.000 0.000 0.309 86 F C -0.775 175.055 175.800 0.049 0.000 1.117 86 F CA -1.314 56.712 58.000 0.043 0.000 0.951 86 F CB 0.899 39.927 39.000 0.048 0.000 1.323 86 F HN -0.063 nan 8.300 nan 0.000 0.451 87 L N 2.210 123.610 121.223 0.296 0.000 2.400 87 L HA 0.597 4.936 4.340 -0.000 0.000 0.264 87 L C -0.593 176.485 176.870 0.348 0.000 1.061 87 L CA -1.180 53.781 54.840 0.201 0.000 0.799 87 L CB 1.566 43.682 42.059 0.096 0.000 1.240 87 L HN 0.609 nan 8.230 nan 0.000 0.461 88 L N 1.559 122.952 121.223 0.282 0.000 2.307 88 L HA 0.416 4.756 4.340 -0.000 0.000 0.284 88 L C -1.044 176.026 176.870 0.334 0.000 1.023 88 L CA -0.324 54.731 54.840 0.358 0.000 0.810 88 L CB 1.692 44.009 42.059 0.430 0.000 1.231 88 L HN 0.333 nan 8.230 nan 0.000 0.423 89 F N 3.712 123.735 119.950 0.121 0.000 2.496 89 F HA 0.442 4.969 4.527 -0.000 0.000 0.341 89 F C -0.173 175.634 175.800 0.012 0.000 1.134 89 F CA -1.357 56.658 58.000 0.026 0.000 0.968 89 F CB 1.314 40.304 39.000 -0.018 0.000 1.205 89 F HN 0.423 nan 8.300 nan 0.000 0.436 90 E N 3.946 124.217 120.200 0.118 0.000 2.283 90 E HA 0.185 4.535 4.350 -0.000 0.000 0.278 90 E C 0.684 177.032 176.600 -0.420 0.000 1.027 90 E CA 0.053 56.367 56.400 -0.143 0.000 0.843 90 E CB 1.115 30.766 29.700 -0.082 0.000 1.062 90 E HN 0.706 nan 8.360 nan 0.000 0.401 91 N N 3.525 121.846 118.700 -0.631 0.000 2.069 91 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 91 N C 0.018 175.289 175.510 -0.398 0.000 1.031 91 N CA 0.953 53.610 53.050 -0.654 0.000 0.852 91 N CB -0.048 37.975 38.487 -0.773 0.000 1.018 91 N HN 0.429 nan 8.380 nan 0.000 0.423 92 R N 1.462 121.723 120.500 -0.399 0.000 3.411 92 R HA -0.146 4.194 4.340 -0.000 0.000 0.241 92 R C -0.887 175.052 176.300 -0.601 0.000 0.689 92 R CA 0.763 56.549 56.100 -0.523 0.000 1.022 92 R CB -0.415 29.460 30.300 -0.708 0.000 0.958 92 R HN 0.267 nan 8.270 nan 0.000 0.361 93 K N 6.041 126.199 120.400 -0.404 0.000 2.150 93 K HA 0.096 4.416 4.320 -0.000 0.000 0.261 93 K C -0.551 175.930 176.600 -0.198 0.000 1.127 93 K CA -0.296 55.818 56.287 -0.288 0.000 0.989 93 K CB 0.249 32.644 32.500 -0.173 0.000 1.475 93 K HN 0.317 nan 8.250 nan 0.000 0.391 94 F N 1.467 121.404 119.950 -0.021 0.000 2.607 94 F HA -0.014 4.513 4.527 -0.001 0.000 0.374 94 F C 1.152 177.008 175.800 0.093 0.000 1.104 94 F CA 0.204 58.214 58.000 0.018 0.000 1.296 94 F CB 0.628 39.601 39.000 -0.045 0.000 1.085 94 F HN 0.491 nan 8.300 nan 0.000 0.584 95 A N 2.497 125.485 122.820 0.281 0.000 3.339 95 A HA 0.388 4.708 4.320 -0.000 0.000 0.219 95 A C -0.751 176.921 177.584 0.147 0.000 0.974 95 A CA -0.351 51.818 52.037 0.220 0.000 1.050 95 A CB -0.150 18.972 19.000 0.203 0.000 1.271 95 A HN 0.651 nan 8.150 nan 0.000 0.565 96 D N -0.260 120.225 120.400 0.142 0.000 2.759 96 D HA 0.630 5.269 4.640 -0.000 0.000 0.321 96 D C -0.820 175.525 176.300 0.075 0.000 1.267 96 D CA 0.046 54.104 54.000 0.098 0.000 0.933 96 D CB 2.077 42.938 40.800 0.101 0.000 1.431 96 D HN 0.526 nan 8.370 nan 0.000 0.504 97 I N -3.149 117.453 120.570 0.053 0.000 3.322 97 I HA 0.833 5.003 4.170 -0.000 0.000 0.313 97 I C 0.872 177.004 176.117 0.025 0.000 1.129 97 I CA -0.286 61.033 61.300 0.032 0.000 0.963 97 I CB 1.398 39.414 38.000 0.027 0.000 1.273 97 I HN 0.619 nan 8.210 nan 0.000 0.473 98 G N 2.072 110.880 108.800 0.013 0.000 2.578 98 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.275 98 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.275 98 G C 0.336 175.243 174.900 0.012 0.000 1.271 98 G CA 0.600 45.706 45.100 0.010 0.000 0.941 98 G HN 0.894 nan 8.290 nan 0.000 0.564 99 N N -0.150 118.559 118.700 0.015 0.000 2.272 99 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 99 N C 2.378 177.907 175.510 0.031 0.000 1.014 99 N CA 1.908 54.969 53.050 0.018 0.000 0.870 99 N CB -0.573 37.924 38.487 0.016 0.000 0.975 99 N HN 0.612 nan 8.380 nan 0.000 0.433 100 T N 0.775 115.352 114.554 0.038 0.000 2.674 100 T HA -0.080 4.269 4.350 -0.000 0.000 0.265 100 T C 2.034 176.779 174.700 0.075 0.000 1.039 100 T CA 0.884 63.018 62.100 0.057 0.000 1.150 100 T CB -0.451 68.452 68.868 0.058 0.000 0.864 100 T HN 0.012 nan 8.240 nan 0.000 0.427 101 V N 1.108 121.060 119.914 0.063 0.000 2.626 101 V HA -0.108 4.011 4.120 -0.000 0.000 0.252 101 V C 2.290 178.386 176.094 0.003 0.000 1.067 101 V CA 1.637 63.971 62.300 0.057 0.000 1.081 101 V CB -0.398 31.438 31.823 0.023 0.000 0.686 101 V HN 0.437 nan 8.190 nan 0.000 0.468 102 K N -0.406 120.003 120.400 0.015 0.000 2.025 102 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 102 K C 1.985 178.616 176.600 0.051 0.000 1.049 102 K CA 1.573 57.877 56.287 0.029 0.000 0.933 102 K CB -0.228 32.281 32.500 0.015 0.000 0.714 102 K HN 0.407 nan 8.250 nan 0.000 0.438 103 L N 0.921 122.176 121.223 0.054 0.000 2.240 103 L HA -0.130 4.209 4.340 -0.000 0.000 0.211 103 L C 2.259 179.196 176.870 0.111 0.000 1.106 103 L CA 0.872 55.749 54.840 0.061 0.000 0.793 103 L CB -0.220 41.871 42.059 0.053 0.000 0.927 103 L HN 0.211 nan 8.230 nan 0.000 0.446 104 Q N -1.190 118.708 119.800 0.163 0.000 2.230 104 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 104 Q C 1.837 178.082 176.000 0.408 0.000 0.963 104 Q CA 1.383 57.356 55.803 0.283 0.000 0.866 104 Q CB -0.028 28.929 28.738 0.364 0.000 0.931 104 Q HN 0.466 nan 8.270 nan 0.000 0.452 105 Y N 0.220 120.539 120.300 0.032 0.000 2.397 105 Y HA -0.028 4.521 4.550 -0.000 0.000 0.292 105 Y C 2.279 178.154 175.900 -0.042 0.000 1.115 105 Y CA 1.109 59.128 58.100 -0.135 0.000 1.208 105 Y CB 0.018 38.104 38.460 -0.623 0.000 1.046 105 Y HN 0.083 nan 8.280 nan 0.000 0.552 106 S N -0.350 115.277 115.700 -0.122 0.000 2.483 106 S HA 0.487 4.957 4.470 -0.000 0.000 0.221 106 S C 1.099 175.664 174.600 -0.059 0.000 1.030 106 S CA 0.157 58.236 58.200 -0.201 0.000 0.925 106 S CB -0.258 62.853 63.200 -0.149 0.000 0.795 106 S HN 0.376 nan 8.310 nan 0.000 0.511 107 A N 0.919 123.751 122.820 0.019 0.000 3.981 107 A HA 0.872 5.192 4.320 -0.000 0.000 0.153 107 A C 1.079 178.712 177.584 0.082 0.000 1.090 107 A CA -0.221 51.844 52.037 0.046 0.000 0.990 107 A CB -0.437 18.584 19.000 0.035 0.000 1.553 107 A HN 1.688 nan 8.150 nan 0.000 0.696 108 G N -2.319 106.516 108.800 0.060 0.000 2.645 108 G HA2 0.014 3.974 3.960 -0.000 0.000 0.239 108 G HA3 0.014 3.974 3.960 -0.000 0.000 0.239 108 G C 0.902 175.796 174.900 -0.010 0.000 1.331 108 G CA 1.116 46.240 45.100 0.040 0.000 0.890 108 G HN 2.095 nan 8.290 nan 0.000 0.572 109 V N -3.386 116.436 119.914 -0.154 0.000 2.788 109 V HA 0.128 4.248 4.120 -0.000 0.000 0.251 109 V C 2.218 178.207 176.094 -0.175 0.000 1.068 109 V CA 2.416 64.580 62.300 -0.227 0.000 1.090 109 V CB -0.887 30.680 31.823 -0.427 0.000 0.710 109 V HN 0.782 nan 8.190 nan 0.000 0.467 110 Y N 0.902 121.237 120.300 0.058 0.000 2.365 110 Y HA 0.318 4.868 4.550 -0.000 0.000 0.293 110 Y C 1.734 177.839 175.900 0.341 0.000 1.119 110 Y CA 0.013 58.127 58.100 0.025 0.000 1.203 110 Y CB -0.541 37.826 38.460 -0.154 0.000 1.026 110 Y HN 0.193 nan 8.280 nan 0.000 0.549 111 R N 0.289 120.977 120.500 0.313 0.000 3.184 111 R HA -0.251 4.089 4.340 -0.000 0.000 0.242 111 R C 0.825 177.191 176.300 0.110 0.000 0.907 111 R CA 0.511 56.730 56.100 0.199 0.000 0.618 111 R CB -2.266 28.163 30.300 0.216 0.000 1.016 111 R HN 0.438 nan 8.270 nan 0.000 0.469 112 I N -0.233 120.334 120.570 -0.005 0.000 2.145 112 I HA -0.387 3.783 4.170 -0.000 0.000 0.244 112 I C 2.608 178.257 176.117 -0.779 0.000 1.075 112 I CA 1.944 62.935 61.300 -0.516 0.000 1.332 112 I CB -0.332 37.605 38.000 -0.106 0.000 1.033 112 I HN 0.590 nan 8.210 nan 0.000 0.410 113 A N 0.081 122.471 122.820 -0.718 0.000 2.076 113 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 113 A C 2.150 179.492 177.584 -0.404 0.000 1.160 113 A CA 1.567 53.100 52.037 -0.840 0.000 0.653 113 A CB -0.576 17.594 19.000 -1.384 0.000 0.801 113 A HN 0.519 nan 8.150 nan 0.000 0.455 114 E N -1.099 118.939 120.200 -0.271 0.000 2.274 114 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 114 E C 1.590 178.254 176.600 0.106 0.000 0.996 114 E CA 1.193 57.578 56.400 -0.025 0.000 0.840 114 E CB -0.112 29.670 29.700 0.135 0.000 0.772 114 E HN 1.077 nan 8.360 nan 0.000 0.491 115 W N -1.081 120.251 121.300 0.053 0.000 2.701 115 W HA 0.491 5.150 4.660 -0.000 0.000 0.254 115 W C 0.190 176.770 176.519 0.100 0.000 1.017 115 W CA -0.256 57.134 57.345 0.076 0.000 1.326 115 W CB 0.009 29.529 29.460 0.100 0.000 0.881 115 W HN -0.197 nan 8.180 nan 0.000 0.647 116 A N 3.177 125.756 122.820 -0.402 0.000 2.395 116 A HA 0.168 4.487 4.320 -0.000 0.000 0.286 116 A C 1.072 178.656 177.584 0.001 0.000 1.193 116 A CA 0.182 52.097 52.037 -0.204 0.000 0.852 116 A CB 0.068 18.766 19.000 -0.504 0.000 1.118 116 A HN 0.185 nan 8.150 nan 0.000 0.524 117 D N 1.867 122.321 120.400 0.090 0.000 2.144 117 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 117 D C 0.368 176.686 176.300 0.029 0.000 0.984 117 D CA 1.575 55.614 54.000 0.065 0.000 0.834 117 D CB 0.179 41.016 40.800 0.062 0.000 0.955 117 D HN 0.598 nan 8.370 nan 0.000 0.465 118 I N 0.202 120.792 120.570 0.033 0.000 2.608 118 I HA 0.165 4.335 4.170 -0.000 0.000 0.295 118 I C -0.001 176.152 176.117 0.058 0.000 1.049 118 I CA -0.465 60.795 61.300 -0.067 0.000 1.063 118 I CB 2.435 40.294 38.000 -0.235 0.000 1.248 118 I HN -0.160 nan 8.210 nan 0.000 0.424 119 T N 0.948 115.484 114.554 -0.030 0.000 2.864 119 T HA 0.667 5.017 4.350 -0.000 0.000 0.289 119 T C -0.987 173.719 174.700 0.009 0.000 1.082 119 T CA -0.974 61.206 62.100 0.133 0.000 1.009 119 T CB 2.040 70.994 68.868 0.143 0.000 1.234 119 T HN 0.617 nan 8.240 nan 0.000 0.526 120 N N -0.641 118.145 118.700 0.143 0.000 2.284 120 N HA 0.728 5.468 4.740 -0.000 0.000 0.289 120 N C -1.542 173.989 175.510 0.036 0.000 1.179 120 N CA -1.002 52.060 53.050 0.019 0.000 0.774 120 N CB 1.857 40.385 38.487 0.067 0.000 1.548 120 N HN 1.135 nan 8.380 nan 0.000 0.473 121 A N 0.157 122.954 122.820 -0.038 0.000 2.498 121 A HA 0.549 4.869 4.320 -0.000 0.000 0.298 121 A C -1.276 176.278 177.584 -0.049 0.000 1.075 121 A CA -0.728 51.309 52.037 0.001 0.000 0.714 121 A CB 0.990 20.023 19.000 0.055 0.000 1.299 121 A HN 0.747 nan 8.150 nan 0.000 0.407 122 H N 0.558 119.685 119.070 0.094 0.000 2.610 122 H HA 0.302 4.858 4.556 -0.000 0.000 0.336 122 H C 1.409 176.792 175.328 0.092 0.000 1.087 122 H CA 0.967 57.084 56.048 0.115 0.000 1.405 122 H CB 1.695 31.529 29.762 0.119 0.000 1.460 122 H HN 0.843 nan 8.280 nan 0.000 0.538 123 G N 2.254 111.176 108.800 0.203 0.000 2.623 123 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.214 123 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.214 123 G C 1.623 176.535 174.900 0.020 0.000 1.138 123 G CA 0.309 45.429 45.100 0.032 0.000 0.794 123 G HN 0.505 nan 8.290 nan 0.000 0.535 124 V N 1.796 121.807 119.914 0.162 0.000 2.370 124 V HA -0.233 3.887 4.120 -0.000 0.000 0.252 124 V C 2.969 179.115 176.094 0.087 0.000 1.068 124 V CA 2.452 64.857 62.300 0.175 0.000 1.061 124 V CB -0.179 31.804 31.823 0.266 0.000 0.656 124 V HN 0.371 nan 8.190 nan 0.000 0.455 125 V N -1.174 118.791 119.914 0.085 0.000 3.380 125 V HA 0.516 4.636 4.120 -0.000 0.000 0.268 125 V C 1.104 177.220 176.094 0.036 0.000 1.168 125 V CA 0.698 63.033 62.300 0.059 0.000 1.156 125 V CB -1.415 30.450 31.823 0.070 0.000 0.785 125 V HN 1.295 nan 8.190 nan 0.000 0.487 126 G N -0.062 108.751 108.800 0.022 0.000 2.661 126 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.685 126 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.685 126 G C -1.566 173.340 174.900 0.010 0.000 1.298 126 G CA -0.326 44.777 45.100 0.005 0.000 0.855 126 G HN 0.265 nan 8.290 nan 0.000 0.560 127 P HA -0.062 nan 4.420 nan 0.000 0.220 127 P C 2.032 179.343 177.300 0.019 0.000 1.144 127 P CA 2.148 65.256 63.100 0.015 0.000 0.800 127 P CB -0.161 31.548 31.700 0.015 0.000 0.772 128 G N -0.220 108.589 108.800 0.016 0.000 2.450 128 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 128 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 128 G C 1.488 176.394 174.900 0.011 0.000 1.130 128 G CA 0.362 45.470 45.100 0.012 0.000 0.760 128 G HN 0.324 nan 8.290 nan 0.000 0.557 129 I N 0.122 120.704 120.570 0.019 0.000 2.439 129 I HA -0.097 4.072 4.170 -0.000 0.000 0.251 129 I C 2.568 178.691 176.117 0.011 0.000 1.139 129 I CA 0.579 61.887 61.300 0.014 0.000 1.438 129 I CB 0.139 38.163 38.000 0.040 0.000 1.085 129 I HN 0.074 nan 8.210 nan 0.000 0.427 130 V N 0.810 120.748 119.914 0.039 0.000 2.283 130 V HA -0.238 3.882 4.120 -0.000 0.000 0.243 130 V C 2.647 178.782 176.094 0.068 0.000 1.039 130 V CA 2.017 64.380 62.300 0.105 0.000 1.016 130 V CB -0.833 31.054 31.823 0.107 0.000 0.650 130 V HN 0.634 nan 8.190 nan 0.000 0.449 131 S N 0.911 116.620 115.700 0.014 0.000 2.399 131 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 131 S C 2.055 176.610 174.600 -0.074 0.000 1.022 131 S CA 1.414 59.592 58.200 -0.037 0.000 0.983 131 S CB -0.907 62.282 63.200 -0.019 0.000 0.803 131 S HN 0.550 nan 8.310 nan 0.000 0.480 132 G N 1.985 110.755 108.800 -0.050 0.000 2.404 132 G HA2 0.031 3.991 3.960 -0.000 0.000 0.215 132 G HA3 0.031 3.991 3.960 -0.000 0.000 0.215 132 G C 1.457 176.306 174.900 -0.085 0.000 1.174 132 G CA 0.737 45.803 45.100 -0.057 0.000 0.780 132 G HN 0.489 nan 8.290 nan 0.000 0.537 133 L N 0.274 121.430 121.223 -0.112 0.000 2.083 133 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 133 L C 2.809 179.562 176.870 -0.195 0.000 1.083 133 L CA 1.373 56.112 54.840 -0.169 0.000 0.752 133 L CB -0.307 41.591 42.059 -0.268 0.000 0.899 133 L HN 0.235 nan 8.230 nan 0.000 0.433 134 K N 0.365 120.485 120.400 -0.467 0.000 2.026 134 K HA -0.275 4.044 4.320 -0.000 0.000 0.208 134 K C 2.184 178.517 176.600 -0.446 0.000 1.048 134 K CA 1.813 57.512 56.287 -0.980 0.000 0.929 134 K CB -0.061 31.931 32.500 -0.845 0.000 0.713 134 K HN 0.284 nan 8.250 nan 0.000 0.439 135 Q N -0.069 119.586 119.800 -0.242 0.000 2.079 135 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 135 Q C 1.869 177.815 176.000 -0.090 0.000 0.974 135 Q CA 1.429 57.149 55.803 -0.140 0.000 0.840 135 Q CB -0.164 28.520 28.738 -0.092 0.000 0.898 135 Q HN 0.416 nan 8.270 nan 0.000 0.430 136 A N 0.944 123.737 122.820 -0.045 0.000 1.877 136 A HA -0.150 4.169 4.320 -0.000 0.000 0.216 136 A C 2.328 179.903 177.584 -0.015 0.000 1.186 136 A CA 1.793 53.833 52.037 0.005 0.000 0.620 136 A CB -1.143 17.935 19.000 0.130 0.000 0.822 136 A HN 0.578 nan 8.150 nan 0.000 0.443 137 A N -0.037 122.816 122.820 0.056 0.000 1.883 137 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 137 A C 1.890 179.451 177.584 -0.039 0.000 1.186 137 A CA 1.761 53.822 52.037 0.040 0.000 0.624 137 A CB -0.652 18.426 19.000 0.129 0.000 0.822 137 A HN 0.659 nan 8.150 nan 0.000 0.444 138 E N -0.274 119.878 120.200 -0.079 0.000 2.153 138 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 138 E C 1.889 178.459 176.600 -0.049 0.000 0.988 138 E CA 1.354 57.715 56.400 -0.066 0.000 0.811 138 E CB -0.168 29.481 29.700 -0.086 0.000 0.746 138 E HN 0.771 nan 8.360 nan 0.000 0.466 139 E N 0.260 120.429 120.200 -0.053 0.000 2.170 139 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 139 E C 2.113 178.685 176.600 -0.046 0.000 0.981 139 E CA 0.583 56.956 56.400 -0.044 0.000 0.830 139 E CB 0.296 29.970 29.700 -0.042 0.000 0.775 139 E HN 0.064 nan 8.360 nan 0.000 0.470 140 V N 0.364 120.239 119.914 -0.065 0.000 2.407 140 V HA -0.043 4.077 4.120 -0.000 0.000 0.245 140 V C 1.205 177.270 176.094 -0.049 0.000 1.041 140 V CA 1.276 63.532 62.300 -0.074 0.000 1.040 140 V CB 0.458 32.195 31.823 -0.143 0.000 0.671 140 V HN 0.167 nan 8.190 nan 0.000 0.455 141 T N -1.118 113.412 114.554 -0.040 0.000 2.894 141 T HA 0.302 4.652 4.350 -0.000 0.000 0.309 141 T C 0.478 175.174 174.700 -0.006 0.000 1.208 141 T CA -0.447 61.643 62.100 -0.017 0.000 1.016 141 T CB 1.993 70.855 68.868 -0.011 0.000 1.192 141 T HN 0.363 nan 8.240 nan 0.000 0.491 142 K N 1.281 121.683 120.400 0.002 0.000 2.365 142 K HA 0.190 4.510 4.320 -0.000 0.000 0.197 142 K C 0.190 176.799 176.600 0.016 0.000 1.042 142 K CA 0.120 56.410 56.287 0.006 0.000 0.987 142 K CB 0.199 32.702 32.500 0.006 0.000 0.779 142 K HN 0.364 nan 8.250 nan 0.000 0.484 143 E N 3.433 123.645 120.200 0.020 0.000 2.392 143 E HA 0.115 4.464 4.350 -0.000 0.000 0.264 143 E C -2.161 174.465 176.600 0.043 0.000 1.024 143 E CA -2.420 53.998 56.400 0.030 0.000 0.903 143 E CB 0.298 30.018 29.700 0.034 0.000 0.963 143 E HN 0.237 nan 8.360 nan 0.000 0.432 144 P HA 0.107 nan 4.420 nan 0.000 0.268 144 P C -0.237 177.118 177.300 0.091 0.000 1.205 144 P CA -0.018 63.125 63.100 0.071 0.000 0.771 144 P CB 0.862 32.597 31.700 0.059 0.000 0.858 145 R N 1.002 121.596 120.500 0.155 0.000 2.807 145 R HA 0.756 5.095 4.340 -0.000 0.000 0.276 145 R C 0.076 176.495 176.300 0.198 0.000 0.979 145 R CA -0.684 55.538 56.100 0.202 0.000 0.928 145 R CB 2.582 33.076 30.300 0.323 0.000 1.191 145 R HN 0.708 nan 8.270 nan 0.000 0.471 146 G N 0.757 109.538 108.800 -0.033 0.000 2.574 146 G HA2 0.602 4.562 3.960 -0.000 0.000 0.299 146 G HA3 0.602 4.562 3.960 -0.000 0.000 0.299 146 G C -1.861 172.663 174.900 -0.626 0.000 1.298 146 G CA -0.403 44.493 45.100 -0.340 0.000 0.952 146 G HN 0.323 nan 8.290 nan 0.000 0.477 147 L N 0.333 121.006 121.223 -0.916 0.000 2.386 147 L HA 0.769 5.109 4.340 -0.000 0.000 0.271 147 L C -1.050 175.499 176.870 -0.536 0.000 0.993 147 L CA -0.767 53.610 54.840 -0.771 0.000 0.819 147 L CB 1.878 43.311 42.059 -1.044 0.000 1.294 147 L HN 0.436 nan 8.230 nan 0.000 0.414 148 L N 4.985 125.952 121.223 -0.426 0.000 2.329 148 L HA 0.559 4.899 4.340 -0.000 0.000 0.279 148 L C -0.551 176.168 176.870 -0.252 0.000 1.014 148 L CA -0.714 53.894 54.840 -0.387 0.000 0.814 148 L CB 1.852 43.666 42.059 -0.409 0.000 1.257 148 L HN 0.523 nan 8.230 nan 0.000 0.424 149 M N 3.802 123.280 119.600 -0.204 0.000 2.264 149 M HA 0.344 4.824 4.480 -0.000 0.000 0.352 149 M C -0.311 176.036 176.300 0.079 0.000 1.173 149 M CA -0.548 54.738 55.300 -0.023 0.000 1.075 149 M CB 1.433 34.080 32.600 0.078 0.000 1.621 149 M HN 0.419 nan 8.290 nan 0.000 0.457 150 L N 2.826 124.069 121.223 0.033 0.000 2.395 150 L HA 0.194 4.533 4.340 -0.000 0.000 0.268 150 L C 1.347 178.304 176.870 0.144 0.000 1.223 150 L CA -0.295 54.577 54.840 0.053 0.000 1.093 150 L CB -0.146 41.865 42.059 -0.079 0.000 1.349 150 L HN 0.926 nan 8.230 nan 0.000 0.427 151 A N 2.586 125.464 122.820 0.096 0.000 1.930 151 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 151 A C 0.825 178.444 177.584 0.058 0.000 1.176 151 A CA 0.820 52.854 52.037 -0.006 0.000 0.632 151 A CB 0.133 18.928 19.000 -0.341 0.000 0.819 151 A HN 0.596 nan 8.150 nan 0.000 0.445 152 E N -0.039 120.189 120.200 0.047 0.000 2.255 152 E HA 0.499 4.849 4.350 -0.000 0.000 0.256 152 E C -1.498 175.136 176.600 0.057 0.000 0.887 152 E CA -0.350 56.078 56.400 0.047 0.000 0.782 152 E CB 1.598 31.306 29.700 0.014 0.000 1.214 152 E HN 0.328 nan 8.360 nan 0.000 0.417 153 L N 1.177 122.431 121.223 0.052 0.000 2.399 153 L HA 0.308 4.648 4.340 -0.000 0.000 0.266 153 L C 0.997 177.889 176.870 0.036 0.000 1.114 153 L CA -0.153 54.717 54.840 0.049 0.000 0.804 153 L CB 1.217 43.300 42.059 0.041 0.000 1.146 153 L HN 0.499 nan 8.230 nan 0.000 0.451 154 S N -0.851 114.876 115.700 0.045 0.000 2.540 154 S HA 0.063 4.533 4.470 -0.000 0.000 0.222 154 S C 0.348 174.972 174.600 0.040 0.000 1.008 154 S CA -0.596 57.632 58.200 0.047 0.000 0.939 154 S CB 0.053 63.295 63.200 0.070 0.000 0.865 154 S HN 0.781 nan 8.310 nan 0.000 0.499 155 C N 2.634 121.953 119.300 0.031 0.000 2.676 155 C HA 0.500 4.960 4.460 -0.000 0.000 0.416 155 C C 0.621 175.613 174.990 0.003 0.000 1.299 155 C CA -1.513 57.517 59.018 0.020 0.000 2.048 155 C CB -0.612 27.138 27.740 0.016 0.000 2.713 155 C HN 0.418 nan 8.230 nan 0.000 0.624 156 K N 1.650 122.050 120.400 -0.001 0.000 2.484 156 K HA 0.338 4.658 4.320 -0.000 0.000 0.280 156 K C 1.377 177.965 176.600 -0.020 0.000 1.013 156 K CA 1.221 57.501 56.287 -0.011 0.000 1.029 156 K CB -0.220 32.272 32.500 -0.012 0.000 0.902 156 K HN 1.677 nan 8.250 nan 0.000 0.481 157 G N 2.718 111.504 108.800 -0.025 0.000 2.168 157 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 157 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 157 G C 0.055 174.925 174.900 -0.051 0.000 0.997 157 G CA 0.584 45.663 45.100 -0.034 0.000 0.708 157 G HN 0.860 nan 8.290 nan 0.000 0.520 158 S N -0.882 114.787 115.700 -0.052 0.000 2.569 158 S HA 0.465 4.935 4.470 -0.000 0.000 0.274 158 S C 1.128 175.659 174.600 -0.116 0.000 1.353 158 S CA 0.045 58.195 58.200 -0.083 0.000 1.023 158 S CB 1.158 64.320 63.200 -0.063 0.000 0.876 158 S HN 0.576 nan 8.310 nan 0.000 0.540 159 L N 0.556 121.660 121.223 -0.197 0.000 2.791 159 L HA 0.296 4.636 4.340 -0.000 0.000 0.239 159 L C 1.225 177.892 176.870 -0.339 0.000 1.203 159 L CA -0.240 54.459 54.840 -0.233 0.000 1.002 159 L CB -0.500 41.406 42.059 -0.255 0.000 1.295 159 L HN 0.877 nan 8.230 nan 0.000 0.504 160 A N 1.107 123.762 122.820 -0.274 0.000 3.051 160 A HA 0.285 4.605 4.320 -0.000 0.000 0.257 160 A C 1.132 178.724 177.584 0.014 0.000 1.785 160 A CA -0.197 51.750 52.037 -0.150 0.000 1.420 160 A CB -0.976 18.006 19.000 -0.029 0.000 1.063 160 A HN 0.421 nan 8.150 nan 0.000 0.630 161 T N -2.390 112.183 114.554 0.032 0.000 2.698 161 T HA 0.382 4.732 4.350 -0.000 0.000 0.295 161 T C 1.637 176.377 174.700 0.066 0.000 1.007 161 T CA 0.072 62.197 62.100 0.042 0.000 0.980 161 T CB 0.646 69.535 68.868 0.035 0.000 1.036 161 T HN 0.511 nan 8.240 nan 0.000 0.526 162 G N -0.076 108.743 108.800 0.032 0.000 2.440 162 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 162 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 162 G C 1.481 176.389 174.900 0.013 0.000 1.154 162 G CA 0.419 45.527 45.100 0.014 0.000 0.767 162 G HN 0.743 nan 8.290 nan 0.000 0.552 163 E N -0.309 119.909 120.200 0.030 0.000 2.106 163 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 163 E C 2.010 178.624 176.600 0.023 0.000 0.984 163 E CA 0.561 56.972 56.400 0.019 0.000 0.806 163 E CB -0.374 29.342 29.700 0.027 0.000 0.750 163 E HN 0.605 nan 8.360 nan 0.000 0.458 164 Y N 1.898 122.173 120.300 -0.041 0.000 2.181 164 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 164 Y C 2.364 178.224 175.900 -0.067 0.000 1.146 164 Y CA 2.065 60.140 58.100 -0.042 0.000 1.164 164 Y CB -0.320 38.121 38.460 -0.031 0.000 0.982 164 Y HN -0.047 nan 8.280 nan 0.000 0.515 165 T N 0.618 115.192 114.554 0.034 0.000 2.708 165 T HA -0.219 4.131 4.350 -0.000 0.000 0.266 165 T C 1.886 176.449 174.700 -0.228 0.000 1.037 165 T CA 1.782 63.819 62.100 -0.105 0.000 1.146 165 T CB -0.287 68.538 68.868 -0.072 0.000 0.865 165 T HN 0.289 nan 8.240 nan 0.000 0.435 166 K N 0.613 120.919 120.400 -0.158 0.000 2.063 166 K HA -0.098 4.221 4.320 -0.000 0.000 0.208 166 K C 2.538 179.031 176.600 -0.179 0.000 1.048 166 K CA 1.502 57.697 56.287 -0.153 0.000 0.928 166 K CB -0.595 31.854 32.500 -0.084 0.000 0.713 166 K HN 0.363 nan 8.250 nan 0.000 0.442 167 G N -0.032 108.650 108.800 -0.197 0.000 2.418 167 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 167 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 167 G C 1.400 176.148 174.900 -0.254 0.000 1.158 167 G CA 1.385 46.359 45.100 -0.210 0.000 0.771 167 G HN 0.348 nan 8.290 nan 0.000 0.545 168 T N 0.783 115.122 114.554 -0.358 0.000 2.746 168 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 168 T C 2.549 177.114 174.700 -0.226 0.000 1.039 168 T CA 1.164 63.083 62.100 -0.302 0.000 1.142 168 T CB -0.233 68.437 68.868 -0.329 0.000 0.866 168 T HN 0.067 nan 8.240 nan 0.000 0.444 169 V N 2.179 121.885 119.914 -0.347 0.000 2.407 169 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 169 V C 2.297 178.275 176.094 -0.194 0.000 1.055 169 V CA 1.682 63.743 62.300 -0.400 0.000 1.049 169 V CB -0.576 30.961 31.823 -0.478 0.000 0.662 169 V HN 0.429 nan 8.190 nan 0.000 0.455 170 D N 0.025 120.345 120.400 -0.134 0.000 2.144 170 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 170 D C 2.070 178.345 176.300 -0.041 0.000 0.984 170 D CA 1.247 55.211 54.000 -0.060 0.000 0.834 170 D CB -0.180 40.591 40.800 -0.049 0.000 0.955 170 D HN 0.398 nan 8.370 nan 0.000 0.465 171 I N 1.184 121.716 120.570 -0.062 0.000 2.226 171 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 171 I C 2.444 178.554 176.117 -0.011 0.000 1.100 171 I CA 0.987 62.267 61.300 -0.033 0.000 1.374 171 I CB -0.196 37.774 38.000 -0.050 0.000 1.057 171 I HN -0.074 nan 8.210 nan 0.000 0.413 172 A N 0.711 123.507 122.820 -0.039 0.000 1.972 172 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 172 A C 2.241 179.861 177.584 0.060 0.000 1.169 172 A CA 1.516 53.517 52.037 -0.059 0.000 0.635 172 A CB -0.459 18.378 19.000 -0.271 0.000 0.810 172 A HN 0.347 nan 8.150 nan 0.000 0.446 173 K N 0.568 120.985 120.400 0.028 0.000 2.280 173 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 173 K C 2.077 178.795 176.600 0.196 0.000 1.047 173 K CA 1.330 57.622 56.287 0.008 0.000 0.942 173 K CB -0.204 32.269 32.500 -0.045 0.000 0.739 173 K HN 0.681 nan 8.250 nan 0.000 0.457 174 S N 0.388 116.168 115.700 0.133 0.000 2.507 174 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 174 S C 0.387 175.080 174.600 0.155 0.000 0.988 174 S CA 0.711 58.989 58.200 0.131 0.000 0.944 174 S CB 0.129 63.378 63.200 0.082 0.000 0.762 174 S HN 0.129 nan 8.310 nan 0.000 0.526 175 D N 0.773 121.292 120.400 0.199 0.000 2.362 175 D HA 0.114 4.754 4.640 -0.000 0.000 0.232 175 D C 0.386 176.844 176.300 0.263 0.000 1.329 175 D CA -0.226 53.900 54.000 0.209 0.000 0.944 175 D CB 1.061 41.982 40.800 0.201 0.000 1.471 175 D HN 0.415 nan 8.370 nan 0.000 0.533 176 K N 0.893 121.470 120.400 0.294 0.000 2.432 176 K HA 0.006 4.326 4.320 -0.000 0.000 0.196 176 K C 0.318 177.050 176.600 0.219 0.000 1.038 176 K CA 0.421 56.894 56.287 0.309 0.000 0.986 176 K CB 0.668 33.322 32.500 0.257 0.000 0.782 176 K HN -0.004 nan 8.250 nan 0.000 0.485 177 D N 0.435 120.953 120.400 0.197 0.000 2.194 177 D HA -0.054 4.585 4.640 -0.000 0.000 0.204 177 D C 1.223 177.680 176.300 0.262 0.000 0.964 177 D CA 0.783 54.898 54.000 0.191 0.000 0.846 177 D CB 0.001 40.888 40.800 0.145 0.000 0.962 177 D HN 0.220 nan 8.370 nan 0.000 0.490 178 F N 0.719 120.712 119.950 0.070 0.000 2.500 178 F HA 0.162 4.688 4.527 -0.000 0.000 0.285 178 F C 0.532 176.338 175.800 0.010 0.000 1.088 178 F CA 0.053 58.071 58.000 0.030 0.000 1.432 178 F CB 0.366 39.370 39.000 0.006 0.000 1.131 178 F HN -0.382 nan 8.300 nan 0.000 0.582 179 V N 4.800 124.703 119.914 -0.019 0.000 2.372 179 V HA 0.067 4.187 4.120 -0.000 0.000 0.261 179 V C 1.404 177.471 176.094 -0.046 0.000 1.055 179 V CA 0.028 62.217 62.300 -0.184 0.000 0.930 179 V CB 0.216 31.969 31.823 -0.116 0.000 1.031 179 V HN 0.376 nan 8.190 nan 0.000 0.479 180 I N 1.832 122.307 120.570 -0.157 0.000 3.419 180 I HA 0.588 4.758 4.170 -0.000 0.000 0.286 180 I C 0.847 176.948 176.117 -0.027 0.000 1.268 180 I CA 0.754 62.044 61.300 -0.016 0.000 1.414 180 I CB 0.146 38.044 38.000 -0.169 0.000 1.074 180 I HN 0.636 nan 8.210 nan 0.000 0.457 181 G N 0.744 109.319 108.800 -0.376 0.000 2.360 181 G HA2 0.374 4.334 3.960 -0.000 0.000 0.276 181 G HA3 0.374 4.334 3.960 -0.000 0.000 0.276 181 G C -1.715 172.527 174.900 -1.097 0.000 1.256 181 G CA -0.719 43.997 45.100 -0.640 0.000 0.890 181 G HN 0.103 nan 8.290 nan 0.000 0.486 182 F N -0.668 119.182 119.950 -0.167 0.000 2.613 182 F HA 0.699 5.226 4.527 -0.000 0.000 0.314 182 F C -0.207 175.525 175.800 -0.113 0.000 1.075 182 F CA -1.103 56.790 58.000 -0.179 0.000 0.945 182 F CB 1.951 40.833 39.000 -0.196 0.000 1.310 182 F HN 0.194 nan 8.300 nan 0.000 0.467 183 I N 2.417 123.063 120.570 0.126 0.000 2.297 183 I HA 0.678 4.847 4.170 -0.000 0.000 0.291 183 I C -0.009 176.170 176.117 0.104 0.000 1.033 183 I CA -0.085 61.267 61.300 0.088 0.000 1.253 183 I CB 0.192 38.241 38.000 0.081 0.000 1.396 183 I HN 0.743 nan 8.210 nan 0.000 0.476 184 A N 6.581 129.458 122.820 0.094 0.000 2.581 184 A HA 0.600 4.920 4.320 -0.000 0.000 0.290 184 A C -0.150 177.473 177.584 0.064 0.000 1.119 184 A CA -0.368 51.706 52.037 0.061 0.000 0.670 184 A CB 1.628 20.643 19.000 0.025 0.000 1.280 184 A HN 0.471 nan 8.150 nan 0.000 0.425 185 Q N -0.180 119.648 119.800 0.047 0.000 2.219 185 Q HA 0.169 4.509 4.340 -0.000 0.000 0.209 185 Q C 0.068 176.100 176.000 0.053 0.000 0.854 185 Q CA 0.426 56.262 55.803 0.054 0.000 0.960 185 Q CB 0.523 29.290 28.738 0.048 0.000 1.116 185 Q HN 0.710 nan 8.270 nan 0.000 0.500 186 R N -1.518 119.011 120.500 0.049 0.000 2.728 186 R HA 0.363 4.703 4.340 -0.000 0.000 0.274 186 R C -1.461 174.878 176.300 0.065 0.000 1.030 186 R CA -0.814 55.318 56.100 0.053 0.000 0.876 186 R CB 0.327 30.647 30.300 0.033 0.000 1.259 186 R HN -0.199 nan 8.270 nan 0.000 0.468 187 D N 0.512 120.961 120.400 0.082 0.000 2.472 187 D HA 0.031 4.670 4.640 -0.000 0.000 0.237 187 D C 0.484 176.838 176.300 0.090 0.000 1.141 187 D CA 0.175 54.245 54.000 0.116 0.000 0.875 187 D CB 0.727 41.595 40.800 0.113 0.000 1.192 187 D HN 0.457 nan 8.370 nan 0.000 0.450 188 M N 2.688 122.371 119.600 0.140 0.000 2.404 188 M HA 0.234 4.714 4.480 -0.000 0.000 0.271 188 M C 1.132 177.564 176.300 0.221 0.000 1.128 188 M CA 0.194 55.527 55.300 0.055 0.000 0.982 188 M CB -0.547 31.948 32.600 -0.174 0.000 1.445 188 M HN 0.681 nan 8.290 nan 0.000 0.495 189 G N 1.179 110.128 108.800 0.249 0.000 2.564 189 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.273 189 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.273 189 G C 0.684 175.799 174.900 0.358 0.000 1.242 189 G CA 0.334 45.581 45.100 0.245 0.000 0.951 189 G HN 0.890 nan 8.290 nan 0.000 0.564 190 G N -2.158 106.801 108.800 0.265 0.000 2.217 190 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.246 190 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.246 190 G C 1.184 176.082 174.900 -0.004 0.000 0.990 190 G CA 1.251 46.430 45.100 0.132 0.000 0.627 190 G HN 1.097 nan 8.290 nan 0.000 0.522 191 R N 0.414 120.923 120.500 0.016 0.000 2.081 191 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 191 R C 1.787 178.064 176.300 -0.038 0.000 1.131 191 R CA 1.570 57.651 56.100 -0.031 0.000 0.960 191 R CB -0.302 29.996 30.300 -0.003 0.000 0.856 191 R HN 0.368 nan 8.270 nan 0.000 0.436 192 D N 0.499 120.899 120.400 -0.001 0.000 2.310 192 D HA -0.117 4.522 4.640 -0.000 0.000 0.212 192 D C 0.899 177.191 176.300 -0.014 0.000 0.965 192 D CA 1.044 55.040 54.000 -0.007 0.000 0.879 192 D CB 0.080 40.889 40.800 0.015 0.000 0.921 192 D HN 0.435 nan 8.370 nan 0.000 0.510 193 E N -0.572 119.631 120.200 0.005 0.000 2.474 193 E HA 0.242 4.592 4.350 -0.000 0.000 0.195 193 E C 1.075 177.554 176.600 -0.201 0.000 1.039 193 E CA 0.123 56.528 56.400 0.008 0.000 0.881 193 E CB 0.778 30.607 29.700 0.214 0.000 0.970 193 E HN 0.196 nan 8.360 nan 0.000 0.486 194 G N 0.964 109.612 108.800 -0.254 0.000 2.141 194 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.231 194 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.231 194 G C -0.398 174.131 174.900 -0.618 0.000 0.984 194 G CA -0.244 44.611 45.100 -0.409 0.000 0.660 194 G HN 0.196 nan 8.290 nan 0.000 0.525 195 Y N 0.233 120.272 120.300 -0.435 0.000 2.387 195 Y HA 0.622 5.172 4.550 -0.000 0.000 0.336 195 Y C 0.059 175.557 175.900 -0.669 0.000 1.067 195 Y CA -1.159 56.485 58.100 -0.760 0.000 1.114 195 Y CB 1.919 39.491 38.460 -1.480 0.000 1.208 195 Y HN 0.048 nan 8.280 nan 0.000 0.458 196 D N 2.632 122.776 120.400 -0.426 0.000 2.400 196 D HA 0.148 4.788 4.640 -0.000 0.000 0.272 196 D C -1.490 174.907 176.300 0.161 0.000 1.220 196 D CA -0.382 53.551 54.000 -0.110 0.000 0.897 196 D CB 0.213 40.977 40.800 -0.060 0.000 1.134 196 D HN 0.318 nan 8.370 nan 0.000 0.507 197 W N 3.109 124.575 121.300 0.275 0.000 2.315 197 W HA 0.371 5.031 4.660 -0.000 0.000 0.316 197 W C 0.342 176.991 176.519 0.218 0.000 1.211 197 W CA -0.831 56.633 57.345 0.198 0.000 1.201 197 W CB 0.646 30.188 29.460 0.136 0.000 1.184 197 W HN 0.191 nan 8.180 nan 0.000 0.544 198 L N 4.784 126.210 121.223 0.339 0.000 2.367 198 L HA 0.186 4.525 4.340 -0.000 0.000 0.275 198 L C 0.198 177.165 176.870 0.163 0.000 1.129 198 L CA -0.276 54.671 54.840 0.179 0.000 0.839 198 L CB 0.356 42.350 42.059 -0.109 0.000 1.133 198 L HN 0.088 nan 8.230 nan 0.000 0.453 199 I N 5.197 125.886 120.570 0.199 0.000 2.328 199 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 199 I C -0.055 176.128 176.117 0.111 0.000 1.012 199 I CA -0.185 61.228 61.300 0.188 0.000 1.195 199 I CB 1.214 39.345 38.000 0.220 0.000 1.350 199 I HN 0.587 nan 8.210 nan 0.000 0.464 200 M N 5.770 125.410 119.600 0.066 0.000 2.149 200 M HA 0.377 4.857 4.480 -0.000 0.000 0.342 200 M C -0.365 175.980 176.300 0.074 0.000 1.068 200 M CA -0.299 55.026 55.300 0.042 0.000 0.991 200 M CB 1.786 34.371 32.600 -0.024 0.000 1.596 200 M HN 0.373 nan 8.290 nan 0.000 0.439 201 T N 4.904 119.505 114.554 0.079 0.000 2.791 201 T HA 0.523 4.872 4.350 -0.000 0.000 0.288 201 T C -2.464 172.275 174.700 0.065 0.000 0.999 201 T CA -1.152 60.995 62.100 0.079 0.000 0.952 201 T CB 1.475 70.394 68.868 0.085 0.000 0.938 201 T HN 0.419 nan 8.240 nan 0.000 0.444 202 P HA 0.450 nan 4.420 nan 0.000 0.281 202 P C 0.436 177.742 177.300 0.011 0.000 1.281 202 P CA -0.233 62.883 63.100 0.025 0.000 0.811 202 P CB 0.707 32.432 31.700 0.041 0.000 1.154 203 G N -1.327 107.430 108.800 -0.072 0.000 2.298 203 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.287 203 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.287 203 G C -0.388 174.494 174.900 -0.031 0.000 1.075 203 G CA -0.189 44.862 45.100 -0.082 0.000 0.960 203 G HN 0.458 nan 8.290 nan 0.000 0.502 204 V N -0.200 119.639 119.914 -0.126 0.000 2.513 204 V HA 0.937 5.056 4.120 -0.000 0.000 0.299 204 V C 0.888 177.007 176.094 0.041 0.000 1.035 204 V CA 0.201 62.515 62.300 0.022 0.000 0.889 204 V CB 1.772 33.633 31.823 0.064 0.000 0.988 204 V HN 0.949 nan 8.190 nan 0.000 0.440 205 G N 2.408 111.325 108.800 0.194 0.000 3.015 205 G HA2 0.663 4.623 3.960 -0.000 0.000 0.281 205 G HA3 0.663 4.623 3.960 -0.000 0.000 0.281 205 G C -0.533 174.498 174.900 0.219 0.000 1.386 205 G CA -0.568 44.695 45.100 0.271 0.000 0.959 205 G HN 0.585 nan 8.290 nan 0.000 0.522 206 L N -0.233 121.066 121.223 0.127 0.000 3.122 206 L HA 0.269 4.608 4.340 -0.000 0.000 0.274 206 L C 0.323 177.194 176.870 0.002 0.000 1.222 206 L CA -0.057 54.769 54.840 -0.024 0.000 1.028 206 L CB 0.327 42.230 42.059 -0.259 0.000 1.386 206 L HN 0.682 nan 8.230 nan 0.000 0.578 207 D N 1.674 122.105 120.400 0.052 0.000 2.737 207 D HA -0.192 4.448 4.640 -0.000 0.000 0.238 207 D C -0.266 176.044 176.300 0.017 0.000 1.157 207 D CA 0.522 54.545 54.000 0.037 0.000 0.694 207 D CB -0.351 40.465 40.800 0.028 0.000 1.021 207 D HN 0.211 nan 8.370 nan 0.000 0.420 208 D N 1.102 121.516 120.400 0.022 0.000 2.345 208 D HA 0.071 4.711 4.640 -0.000 0.000 0.247 208 D C 0.788 177.094 176.300 0.010 0.000 1.108 208 D CA -0.186 53.819 54.000 0.009 0.000 0.894 208 D CB 0.767 41.576 40.800 0.015 0.000 1.203 208 D HN 0.301 nan 8.370 nan 0.000 0.430 209 K N 0.522 120.923 120.400 0.003 0.000 2.491 209 K HA 0.105 4.425 4.320 -0.000 0.000 0.279 209 K C 1.046 177.648 176.600 0.004 0.000 1.026 209 K CA 0.728 57.017 56.287 0.003 0.000 1.070 209 K CB 0.039 32.539 32.500 0.000 0.000 0.887 209 K HN 0.644 nan 8.250 nan 0.000 0.481 210 G N 3.432 112.234 108.800 0.003 0.000 2.184 210 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 210 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 210 G C -0.163 174.739 174.900 0.003 0.000 0.975 210 G CA 0.519 45.620 45.100 0.001 0.000 0.642 210 G HN 0.784 nan 8.290 nan 0.000 0.536 211 D N 0.483 120.888 120.400 0.008 0.000 2.500 211 D HA 0.710 5.349 4.640 -0.000 0.000 0.219 211 D C 1.490 177.795 176.300 0.008 0.000 1.137 211 D CA 0.607 54.615 54.000 0.013 0.000 0.946 211 D CB 0.323 41.140 40.800 0.028 0.000 1.022 211 D HN 0.368 nan 8.370 nan 0.000 0.518 212 A N 3.907 126.724 122.820 -0.005 0.000 1.902 212 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 212 A C 2.106 179.667 177.584 -0.038 0.000 1.181 212 A CA 0.910 52.935 52.037 -0.021 0.000 0.623 212 A CB -0.657 18.329 19.000 -0.025 0.000 0.818 212 A HN 0.650 nan 8.150 nan 0.000 0.443 213 L N -0.575 120.632 121.223 -0.027 0.000 2.012 213 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 213 L C 2.489 179.340 176.870 -0.031 0.000 1.073 213 L CA 1.772 56.587 54.840 -0.041 0.000 0.748 213 L CB -0.592 41.468 42.059 0.001 0.000 0.891 213 L HN 0.421 nan 8.230 nan 0.000 0.431 214 G N -1.568 107.275 108.800 0.072 0.000 2.443 214 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.219 214 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.219 214 G C 1.361 176.345 174.900 0.140 0.000 1.131 214 G CA 0.314 45.537 45.100 0.206 0.000 0.775 214 G HN 0.486 nan 8.290 nan 0.000 0.547 215 Q N -0.252 119.566 119.800 0.030 0.000 2.515 215 Q HA 0.003 4.343 4.340 -0.000 0.000 0.212 215 Q C 2.360 178.324 176.000 -0.058 0.000 0.970 215 Q CA 0.359 56.167 55.803 0.008 0.000 0.941 215 Q CB 0.044 28.781 28.738 -0.003 0.000 0.998 215 Q HN 0.596 nan 8.270 nan 0.000 0.518 216 Q N -0.802 118.879 119.800 -0.198 0.000 2.378 216 Q HA -0.052 4.287 4.340 -0.000 0.000 0.205 216 Q C -0.438 175.353 176.000 -0.348 0.000 0.954 216 Q CA 0.494 56.102 55.803 -0.326 0.000 0.901 216 Q CB 0.349 28.780 28.738 -0.512 0.000 0.981 216 Q HN 0.303 nan 8.270 nan 0.000 0.483 217 Y N 0.363 120.675 120.300 0.020 0.000 2.376 217 Y HA 0.301 4.850 4.550 -0.000 0.000 0.325 217 Y C 0.465 176.387 175.900 0.037 0.000 1.199 217 Y CA -1.062 57.055 58.100 0.029 0.000 1.206 217 Y CB 0.679 39.161 38.460 0.037 0.000 1.229 217 Y HN -0.174 nan 8.280 nan 0.000 0.480 218 R N 0.392 121.022 120.500 0.216 0.000 2.641 218 R HA 0.238 4.577 4.340 -0.000 0.000 0.269 218 R C 0.213 176.600 176.300 0.146 0.000 1.074 218 R CA -0.215 55.968 56.100 0.137 0.000 1.133 218 R CB 0.320 30.687 30.300 0.112 0.000 1.029 218 R HN 0.799 nan 8.270 nan 0.000 0.488 219 T N -1.965 112.654 114.554 0.109 0.000 2.849 219 T HA 0.089 4.439 4.350 -0.000 0.000 0.284 219 T C 1.525 176.288 174.700 0.105 0.000 1.004 219 T CA -0.998 61.164 62.100 0.104 0.000 1.021 219 T CB 1.099 70.008 68.868 0.070 0.000 1.013 219 T HN 0.218 nan 8.240 nan 0.000 0.527 220 V N 1.404 121.384 119.914 0.110 0.000 2.287 220 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 220 V C 2.522 178.675 176.094 0.099 0.000 1.053 220 V CA 2.228 64.600 62.300 0.121 0.000 1.027 220 V CB -0.832 31.065 31.823 0.123 0.000 0.646 220 V HN 0.884 nan 8.190 nan 0.000 0.447 221 D N -0.292 120.153 120.400 0.074 0.000 2.123 221 D HA -0.184 4.455 4.640 -0.000 0.000 0.196 221 D C 1.976 178.313 176.300 0.061 0.000 0.992 221 D CA 1.616 55.653 54.000 0.061 0.000 0.833 221 D CB -0.436 40.390 40.800 0.043 0.000 0.954 221 D HN 0.477 nan 8.370 nan 0.000 0.455 222 D N 0.499 120.936 120.400 0.062 0.000 2.092 222 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 222 D C 2.192 178.533 176.300 0.068 0.000 0.994 222 D CA 2.006 56.042 54.000 0.060 0.000 0.828 222 D CB -0.123 40.714 40.800 0.061 0.000 0.963 222 D HN 0.198 nan 8.370 nan 0.000 0.450 223 V N -1.115 118.848 119.914 0.082 0.000 2.379 223 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 223 V C 2.566 178.719 176.094 0.098 0.000 1.044 223 V CA 1.506 63.859 62.300 0.089 0.000 1.036 223 V CB -0.925 30.957 31.823 0.098 0.000 0.664 223 V HN 0.108 nan 8.190 nan 0.000 0.453 224 V N 1.141 121.119 119.914 0.106 0.000 2.427 224 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 224 V C 2.874 179.025 176.094 0.094 0.000 1.051 224 V CA 2.359 64.732 62.300 0.121 0.000 1.048 224 V CB -0.816 31.089 31.823 0.137 0.000 0.666 224 V HN 0.635 nan 8.190 nan 0.000 0.456 225 S N -0.245 115.496 115.700 0.069 0.000 2.399 225 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 225 S C 1.991 176.620 174.600 0.049 0.000 1.022 225 S CA 1.793 60.020 58.200 0.046 0.000 0.983 225 S CB -0.330 62.891 63.200 0.034 0.000 0.803 225 S HN 0.674 nan 8.310 nan 0.000 0.480 226 T N 0.188 114.778 114.554 0.060 0.000 3.055 226 T HA 0.271 4.621 4.350 -0.000 0.000 0.265 226 T C 1.450 176.195 174.700 0.074 0.000 1.111 226 T CA 1.007 63.143 62.100 0.060 0.000 1.118 226 T CB 0.081 68.985 68.868 0.061 0.000 0.909 226 T HN 0.597 nan 8.240 nan 0.000 0.501 227 G N 0.650 109.505 108.800 0.092 0.000 2.234 227 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.153 227 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.153 227 G C 0.148 175.137 174.900 0.148 0.000 1.013 227 G CA -0.307 44.862 45.100 0.116 0.000 0.712 227 G HN 0.417 nan 8.290 nan 0.000 0.491 228 S N 1.001 116.786 115.700 0.142 0.000 2.549 228 S HA 0.404 4.874 4.470 -0.000 0.000 0.279 228 S C 0.683 175.403 174.600 0.200 0.000 1.321 228 S CA -0.157 58.136 58.200 0.156 0.000 1.054 228 S CB 1.385 64.664 63.200 0.131 0.000 0.899 228 S HN 0.264 nan 8.310 nan 0.000 0.497 229 D N 1.246 121.777 120.400 0.217 0.000 2.324 229 D HA 0.231 4.870 4.640 -0.000 0.000 0.212 229 D C 0.240 176.640 176.300 0.167 0.000 0.984 229 D CA 0.834 55.011 54.000 0.296 0.000 0.885 229 D CB 0.415 41.422 40.800 0.343 0.000 0.996 229 D HN 0.387 nan 8.370 nan 0.000 0.505 230 I N 1.726 122.351 120.570 0.092 0.000 2.533 230 I HA 0.269 4.438 4.170 -0.000 0.000 0.290 230 I C -0.508 175.651 176.117 0.069 0.000 1.056 230 I CA -1.012 60.311 61.300 0.037 0.000 1.057 230 I CB 2.772 40.751 38.000 -0.035 0.000 1.240 230 I HN -0.201 nan 8.210 nan 0.000 0.423 231 I N 4.504 125.121 120.570 0.078 0.000 2.336 231 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 231 I C -0.669 175.473 176.117 0.042 0.000 0.991 231 I CA -0.417 60.931 61.300 0.079 0.000 1.227 231 I CB 1.144 39.215 38.000 0.118 0.000 1.366 231 I HN 0.384 nan 8.210 nan 0.000 0.466 232 I N 7.042 127.630 120.570 0.029 0.000 2.297 232 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 232 I C -0.427 175.648 176.117 -0.070 0.000 1.033 232 I CA -0.685 60.618 61.300 0.005 0.000 1.253 232 I CB 1.474 39.504 38.000 0.051 0.000 1.396 232 I HN 0.414 nan 8.210 nan 0.000 0.476 233 V N 5.876 125.710 119.914 -0.133 0.000 2.495 233 V HA 0.613 4.733 4.120 -0.000 0.000 0.298 233 V C 0.650 176.616 176.094 -0.213 0.000 1.031 233 V CA -0.352 61.783 62.300 -0.274 0.000 0.871 233 V CB 1.384 32.885 31.823 -0.536 0.000 0.988 233 V HN 0.905 nan 8.190 nan 0.000 0.432 234 G N 2.898 111.558 108.800 -0.234 0.000 3.198 234 G HA2 0.168 4.128 3.960 -0.000 0.000 0.203 234 G HA3 0.168 4.128 3.960 -0.000 0.000 0.203 234 G C 0.907 175.688 174.900 -0.199 0.000 1.950 234 G CA -0.274 44.757 45.100 -0.114 0.000 0.798 234 G HN 0.464 nan 8.290 nan 0.000 0.720 235 R N 0.932 121.189 120.500 -0.405 0.000 2.211 235 R HA -0.074 4.266 4.340 -0.000 0.000 0.240 235 R C 2.431 178.331 176.300 -0.667 0.000 1.144 235 R CA 1.059 56.625 56.100 -0.890 0.000 0.992 235 R CB -1.173 28.800 30.300 -0.545 0.000 0.869 235 R HN 0.425 nan 8.270 nan 0.000 0.462 236 G N 0.581 109.145 108.800 -0.393 0.000 2.498 236 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.219 236 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.219 236 G C 1.416 176.203 174.900 -0.188 0.000 1.119 236 G CA 0.159 45.120 45.100 -0.231 0.000 0.766 236 G HN 0.250 nan 8.290 nan 0.000 0.552 237 L N -0.959 120.116 121.223 -0.247 0.000 2.477 237 L HA 0.281 4.621 4.340 -0.000 0.000 0.220 237 L C 1.856 178.784 176.870 0.096 0.000 1.106 237 L CA 0.479 55.289 54.840 -0.050 0.000 0.851 237 L CB 0.081 42.141 42.059 0.003 0.000 0.994 237 L HN 0.456 nan 8.230 nan 0.000 0.462 238 F N -2.816 117.095 119.950 -0.066 0.000 2.953 238 F HA 0.558 5.084 4.527 -0.000 0.000 0.382 238 F C 0.827 176.607 175.800 -0.035 0.000 0.965 238 F CA -0.682 57.289 58.000 -0.048 0.000 1.081 238 F CB -0.568 38.394 39.000 -0.064 0.000 1.132 238 F HN -0.207 nan 8.300 nan 0.000 0.567 239 A N 1.711 124.166 122.820 -0.609 0.000 2.327 239 A HA 0.417 4.736 4.320 -0.000 0.000 0.255 239 A C 0.908 178.413 177.584 -0.132 0.000 1.099 239 A CA 0.060 51.892 52.037 -0.341 0.000 0.801 239 A CB -0.102 18.626 19.000 -0.452 0.000 1.062 239 A HN 0.386 nan 8.150 nan 0.000 0.496 240 K N -0.655 119.701 120.400 -0.073 0.000 3.156 240 K HA -0.223 4.096 4.320 -0.000 0.000 0.266 240 K C 0.893 177.486 176.600 -0.012 0.000 0.966 240 K CA 0.743 57.009 56.287 -0.035 0.000 0.719 240 K CB -2.161 30.315 32.500 -0.040 0.000 1.333 240 K HN 2.230 nan 8.250 nan 0.000 0.468 241 G N -0.007 108.796 108.800 0.006 0.000 2.166 241 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 241 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 241 G C 0.201 175.113 174.900 0.021 0.000 0.986 241 G CA 0.759 45.869 45.100 0.017 0.000 0.683 241 G HN 0.470 nan 8.290 nan 0.000 0.527 242 R N 0.199 120.710 120.500 0.019 0.000 2.679 242 R HA 0.335 4.675 4.340 -0.000 0.000 0.269 242 R C -0.270 176.058 176.300 0.047 0.000 1.076 242 R CA -0.165 55.952 56.100 0.028 0.000 1.160 242 R CB 0.395 30.707 30.300 0.020 0.000 1.054 242 R HN 0.189 nan 8.270 nan 0.000 0.507 243 D N 1.175 121.600 120.400 0.043 0.000 2.380 243 D HA 0.146 4.785 4.640 -0.000 0.000 0.230 243 D C 0.721 177.050 176.300 0.049 0.000 1.154 243 D CA -0.122 53.902 54.000 0.039 0.000 0.859 243 D CB 1.404 42.221 40.800 0.028 0.000 1.045 243 D HN 0.542 nan 8.370 nan 0.000 0.495 244 A N 5.124 127.976 122.820 0.054 0.000 1.903 244 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 244 A C 2.039 179.636 177.584 0.021 0.000 1.191 244 A CA 1.730 53.798 52.037 0.052 0.000 0.638 244 A CB -0.368 18.649 19.000 0.029 0.000 0.823 244 A HN 0.632 nan 8.150 nan 0.000 0.451 245 K N -0.746 119.655 120.400 0.001 0.000 2.057 245 K HA -0.084 4.235 4.320 -0.000 0.000 0.207 245 K C 1.853 178.460 176.600 0.012 0.000 1.049 245 K CA 1.502 57.782 56.287 -0.011 0.000 0.931 245 K CB -0.253 32.236 32.500 -0.019 0.000 0.714 245 K HN 0.275 nan 8.250 nan 0.000 0.440 246 V N 1.523 121.452 119.914 0.025 0.000 2.307 246 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 246 V C 2.177 178.307 176.094 0.060 0.000 1.045 246 V CA 1.719 64.039 62.300 0.033 0.000 1.024 246 V CB -0.368 31.473 31.823 0.030 0.000 0.651 246 V HN 0.335 nan 8.190 nan 0.000 0.449 247 E N 0.675 120.929 120.200 0.089 0.000 2.077 247 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 247 E C 2.350 179.086 176.600 0.226 0.000 0.989 247 E CA 1.463 57.969 56.400 0.178 0.000 0.800 247 E CB -0.877 28.934 29.700 0.186 0.000 0.746 247 E HN 0.602 nan 8.360 nan 0.000 0.452 248 G N 1.382 110.253 108.800 0.117 0.000 2.446 248 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.217 248 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.217 248 G C 1.630 176.588 174.900 0.097 0.000 1.168 248 G CA 1.166 46.316 45.100 0.084 0.000 0.771 248 G HN 0.275 nan 8.290 nan 0.000 0.551 249 E N 0.573 120.811 120.200 0.063 0.000 2.072 249 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 249 E C 2.429 179.066 176.600 0.061 0.000 0.985 249 E CA 1.090 57.518 56.400 0.047 0.000 0.801 249 E CB -0.360 29.355 29.700 0.025 0.000 0.750 249 E HN 0.454 nan 8.360 nan 0.000 0.452 250 R N -1.329 119.207 120.500 0.060 0.000 2.073 250 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 250 R C 2.193 178.472 176.300 -0.034 0.000 1.134 250 R CA 1.769 57.864 56.100 -0.008 0.000 0.952 250 R CB -0.440 29.825 30.300 -0.058 0.000 0.850 250 R HN 0.280 nan 8.270 nan 0.000 0.433 251 Y N 0.027 120.347 120.300 0.033 0.000 2.242 251 Y HA -0.118 4.431 4.550 -0.000 0.000 0.291 251 Y C 2.605 178.547 175.900 0.070 0.000 1.137 251 Y CA 1.633 59.760 58.100 0.045 0.000 1.181 251 Y CB -0.205 38.271 38.460 0.027 0.000 0.989 251 Y HN 0.079 nan 8.280 nan 0.000 0.527 252 R N 1.074 121.695 120.500 0.202 0.000 2.083 252 R HA -0.230 4.110 4.340 -0.000 0.000 0.237 252 R C 2.253 178.668 176.300 0.191 0.000 1.137 252 R CA 1.990 58.187 56.100 0.162 0.000 0.951 252 R CB -0.262 30.087 30.300 0.080 0.000 0.851 252 R HN 0.268 nan 8.270 nan 0.000 0.434 253 K N -0.124 120.359 120.400 0.138 0.000 2.009 253 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 253 K C 2.000 178.705 176.600 0.175 0.000 1.049 253 K CA 1.686 58.062 56.287 0.147 0.000 0.929 253 K CB -0.233 32.316 32.500 0.081 0.000 0.714 253 K HN 0.278 nan 8.250 nan 0.000 0.440 254 A N 0.530 123.416 122.820 0.110 0.000 1.902 254 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 254 A C 2.361 180.041 177.584 0.160 0.000 1.181 254 A CA 1.942 54.034 52.037 0.092 0.000 0.623 254 A CB -1.259 17.742 19.000 0.002 0.000 0.818 254 A HN 0.571 nan 8.150 nan 0.000 0.443 255 G N -1.698 107.229 108.800 0.212 0.000 2.418 255 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 255 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 255 G C 1.555 176.659 174.900 0.340 0.000 1.158 255 G CA 0.885 46.139 45.100 0.257 0.000 0.771 255 G HN 0.653 nan 8.290 nan 0.000 0.545 256 W N 1.378 122.789 121.300 0.186 0.000 2.409 256 W HA -0.014 4.646 4.660 -0.000 0.000 0.299 256 W C 2.329 178.996 176.519 0.248 0.000 1.203 256 W CA 1.348 58.850 57.345 0.262 0.000 1.298 256 W CB 0.086 29.669 29.460 0.205 0.000 1.127 256 W HN 0.385 nan 8.180 nan 0.000 0.528 257 E N 0.321 120.692 120.200 0.285 0.000 2.110 257 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 257 E C 2.311 178.935 176.600 0.039 0.000 0.988 257 E CA 1.348 57.828 56.400 0.134 0.000 0.804 257 E CB -0.427 29.350 29.700 0.129 0.000 0.745 257 E HN 0.195 nan 8.360 nan 0.000 0.458 258 A N 1.027 123.893 122.820 0.077 0.000 1.930 258 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 258 A C 2.059 179.647 177.584 0.007 0.000 1.175 258 A CA 1.354 53.419 52.037 0.047 0.000 0.627 258 A CB -0.717 18.335 19.000 0.087 0.000 0.815 258 A HN 0.423 nan 8.150 nan 0.000 0.443 259 Y N 0.713 120.938 120.300 -0.125 0.000 2.145 259 Y HA -0.167 4.382 4.550 -0.000 0.000 0.286 259 Y C 1.851 177.550 175.900 -0.336 0.000 1.145 259 Y CA 1.814 59.763 58.100 -0.252 0.000 1.148 259 Y CB -0.459 37.776 38.460 -0.374 0.000 0.981 259 Y HN 0.198 nan 8.280 nan 0.000 0.507 260 L N 0.025 120.864 121.223 -0.641 0.000 2.083 260 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 260 L C 2.779 179.426 176.870 -0.372 0.000 1.083 260 L CA 1.686 56.154 54.840 -0.620 0.000 0.752 260 L CB -0.578 41.281 42.059 -0.333 0.000 0.899 260 L HN 0.169 nan 8.230 nan 0.000 0.433 261 R N 0.212 120.576 120.500 -0.227 0.000 2.096 261 R HA -0.129 4.210 4.340 -0.000 0.000 0.235 261 R C 1.651 177.857 176.300 -0.158 0.000 1.127 261 R CA 0.751 56.767 56.100 -0.140 0.000 0.968 261 R CB 0.046 30.302 30.300 -0.073 0.000 0.861 261 R HN 0.211 nan 8.270 nan 0.000 0.440 262 R N 0.000 120.383 120.500 -0.196 0.000 2.786 262 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 262 R CA 0.000 55.999 56.100 -0.168 0.000 0.921 262 R CB 0.000 30.226 30.300 -0.124 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535