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 3cfv_1_B DATA FIRST_RESID -2 DATA SEQUENCE HXAXASKEXF EDTVEERVIN EEYKIWKKNT PFLYDLVXTH ALQWPSLTVQ DATA SEQUENCE WLPEVTKPEG KDYALHWLVL GTHTSDEQNH LVVARVHIPN DDXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXVTGKIECE IKINHEGEVN RARYXPQNPH IIATKTPSSD DATA SEQUENCE VLVFDYTKHP AKPDPSGECN PDLRLRGHQK EGYGLSWNSN LSGHLLSASD DATA SEQUENCE DHTVCLWDIN AGPKEGKIVD AKAIFTGHSA VVEDVAWHLL HESLFGSVAD DATA SEQUENCE DQKLXIWDTR SNTTSKPSHL VDAHTAEVNC LSFNPYSEFI LATGSADKTV DATA SEQUENCE ALWDLRNLKL KLHTFESHKD EIFQVHWSPH NETILASSGT DRRLNVWDLS DATA SEQUENCE KIGEEQSAED AEDGPPELLF IHGGHTAKIS DFSWNPNEPW VICSVSEDNI DATA SEQUENCE XQIWQXAENI YND 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.331 175.328 0.006 0.000 0.993 -2 H CA 0.000 56.051 56.048 0.006 0.000 1.023 -2 H CB 0.000 29.765 29.762 0.005 0.000 1.292 3 S N 1.588 117.312 115.700 0.041 0.000 2.601 3 S HA 0.405 4.873 4.470 -0.003 0.000 0.312 3 S C 0.325 174.959 174.600 0.057 0.000 1.107 3 S CA -0.369 57.855 58.200 0.039 0.000 1.129 3 S CB 0.505 63.740 63.200 0.060 0.000 0.982 3 S HN 0.662 nan 8.310 nan 0.000 0.469 4 K N 3.397 123.756 120.400 -0.068 0.000 2.504 4 K HA 0.160 4.478 4.320 -0.003 0.000 0.199 4 K C 0.201 176.348 176.600 -0.755 0.000 1.028 4 K CA 0.251 56.352 56.287 -0.310 0.000 1.164 4 K CB -0.061 32.254 32.500 -0.308 0.000 0.877 4 K HN 0.868 nan 8.250 nan 0.000 0.508 8 E N -0.108 120.124 120.200 0.053 0.000 2.355 8 E HA 0.358 4.706 4.350 -0.003 0.000 0.261 8 E C -1.311 175.259 176.600 -0.051 0.000 0.943 8 E CA -0.915 55.455 56.400 -0.051 0.000 0.806 8 E CB 1.773 31.512 29.700 0.066 0.000 1.286 8 E HN -0.032 nan 8.360 nan 0.000 0.424 9 D N 1.209 121.574 120.400 -0.059 0.000 2.396 9 D HA 0.063 4.701 4.640 -0.003 0.000 0.225 9 D C 0.818 177.107 176.300 -0.017 0.000 1.121 9 D CA -0.229 53.747 54.000 -0.039 0.000 0.853 9 D CB 1.354 42.126 40.800 -0.047 0.000 1.043 9 D HN 0.573 nan 8.370 nan 0.000 0.500 10 T N 0.137 114.687 114.554 -0.006 0.000 2.962 10 T HA -0.088 4.260 4.350 -0.003 0.000 0.270 10 T C 1.838 176.537 174.700 -0.002 0.000 1.088 10 T CA 0.661 62.762 62.100 0.001 0.000 1.127 10 T CB -0.034 68.838 68.868 0.006 0.000 0.883 10 T HN 0.174 nan 8.240 nan 0.000 0.493 11 V N 1.429 121.339 119.914 -0.006 0.000 2.302 11 V HA -0.048 4.070 4.120 -0.003 0.000 0.243 11 V C 2.762 178.853 176.094 -0.006 0.000 1.036 11 V CA 1.845 64.142 62.300 -0.005 0.000 1.020 11 V CB -0.621 31.198 31.823 -0.006 0.000 0.657 11 V HN 0.526 nan 8.190 nan 0.000 0.453 12 E N 0.053 120.246 120.200 -0.011 0.000 2.110 12 E HA -0.275 4.073 4.350 -0.003 0.000 0.193 12 E C 2.244 178.837 176.600 -0.012 0.000 0.988 12 E CA 1.357 57.750 56.400 -0.013 0.000 0.804 12 E CB -0.038 29.650 29.700 -0.020 0.000 0.745 12 E HN 0.677 nan 8.360 nan 0.000 0.458 13 E N 0.473 120.666 120.200 -0.012 0.000 2.070 13 E HA -0.259 4.089 4.350 -0.003 0.000 0.197 13 E C 2.177 178.773 176.600 -0.007 0.000 1.004 13 E CA 1.161 57.554 56.400 -0.012 0.000 0.805 13 E CB 0.058 29.754 29.700 -0.007 0.000 0.744 13 E HN 0.182 nan 8.360 nan 0.000 0.451 14 R N -0.105 120.394 120.500 -0.001 0.000 2.083 14 R HA -0.137 4.201 4.340 -0.003 0.000 0.237 14 R C 2.508 178.814 176.300 0.010 0.000 1.137 14 R CA 1.490 57.593 56.100 0.005 0.000 0.951 14 R CB -0.331 29.973 30.300 0.006 0.000 0.851 14 R HN 0.133 nan 8.270 nan 0.000 0.434 15 V N 1.489 121.407 119.914 0.006 0.000 2.261 15 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 15 V C 2.303 178.405 176.094 0.014 0.000 1.047 15 V CA 1.842 64.148 62.300 0.009 0.000 1.015 15 V CB -0.420 31.405 31.823 0.003 0.000 0.642 15 V HN 0.289 nan 8.190 nan 0.000 0.446 16 I N 0.455 121.028 120.570 0.004 0.000 2.163 16 I HA -0.272 3.896 4.170 -0.003 0.000 0.243 16 I C 2.392 178.528 176.117 0.031 0.000 1.085 16 I CA 1.721 63.022 61.300 0.002 0.000 1.347 16 I CB -0.545 37.442 38.000 -0.022 0.000 1.044 16 I HN 0.367 nan 8.210 nan 0.000 0.408 17 N N 0.507 119.221 118.700 0.024 0.000 2.120 17 N HA -0.161 4.577 4.740 -0.003 0.000 0.188 17 N C 1.776 177.359 175.510 0.121 0.000 1.024 17 N CA 1.096 54.179 53.050 0.056 0.000 0.852 17 N CB -0.242 38.257 38.487 0.019 0.000 1.003 17 N HN 0.304 nan 8.380 nan 0.000 0.424 18 E N 0.977 121.224 120.200 0.078 0.000 2.106 18 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 18 E C 1.575 178.226 176.600 0.084 0.000 0.984 18 E CA 0.631 57.075 56.400 0.075 0.000 0.806 18 E CB -0.116 29.611 29.700 0.044 0.000 0.750 18 E HN 0.554 nan 8.360 nan 0.000 0.458 19 E N -0.270 119.978 120.200 0.079 0.000 2.204 19 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 19 E C 1.847 178.521 176.600 0.124 0.000 0.989 19 E CA 0.521 56.965 56.400 0.074 0.000 0.824 19 E CB -0.143 29.579 29.700 0.037 0.000 0.756 19 E HN 0.274 nan 8.360 nan 0.000 0.477 20 Y N 1.932 122.247 120.300 0.025 0.000 2.220 20 Y HA -0.131 4.417 4.550 -0.003 0.000 0.291 20 Y C 1.959 177.962 175.900 0.173 0.000 1.129 20 Y CA 1.409 59.544 58.100 0.059 0.000 1.161 20 Y CB 0.159 38.605 38.460 -0.022 0.000 0.997 20 Y HN -0.200 nan 8.280 nan 0.000 0.522 21 K N 0.260 120.775 120.400 0.191 0.000 2.044 21 K HA -0.211 4.107 4.320 -0.003 0.000 0.210 21 K C 2.011 178.619 176.600 0.014 0.000 1.049 21 K CA 2.221 58.563 56.287 0.092 0.000 0.927 21 K CB -0.371 32.195 32.500 0.109 0.000 0.713 21 K HN 0.387 nan 8.250 nan 0.000 0.443 22 I N -0.590 120.006 120.570 0.044 0.000 2.226 22 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 22 I C 2.303 178.434 176.117 0.023 0.000 1.100 22 I CA 1.087 62.404 61.300 0.029 0.000 1.374 22 I CB -0.267 37.757 38.000 0.039 0.000 1.057 22 I HN 0.371 nan 8.210 nan 0.000 0.413 23 W N 2.354 123.558 121.300 -0.160 0.000 2.363 23 W HA -0.248 4.410 4.660 -0.003 0.000 0.296 23 W C 2.527 178.925 176.519 -0.201 0.000 1.212 23 W CA 1.681 58.916 57.345 -0.183 0.000 1.260 23 W CB -0.065 29.244 29.460 -0.252 0.000 1.131 23 W HN -0.095 nan 8.180 nan 0.000 0.530 24 K N 0.955 121.197 120.400 -0.263 0.000 2.057 24 K HA -0.226 4.092 4.320 -0.003 0.000 0.206 24 K C 2.073 178.448 176.600 -0.374 0.000 1.050 24 K CA 2.057 58.063 56.287 -0.468 0.000 0.935 24 K CB -0.350 31.973 32.500 -0.295 0.000 0.715 24 K HN 0.287 nan 8.250 nan 0.000 0.439 25 K N -0.687 119.586 120.400 -0.211 0.000 2.439 25 K HA -0.048 4.270 4.320 -0.003 0.000 0.197 25 K C 0.970 177.500 176.600 -0.117 0.000 1.041 25 K CA 1.356 57.559 56.287 -0.139 0.000 0.970 25 K CB -0.082 32.383 32.500 -0.059 0.000 0.773 25 K HN 0.197 nan 8.250 nan 0.000 0.479 26 N N 0.907 119.510 118.700 -0.161 0.000 2.373 26 N HA -0.056 4.682 4.740 -0.003 0.000 0.181 26 N C 1.164 176.596 175.510 -0.129 0.000 1.082 26 N CA 0.709 53.743 53.050 -0.026 0.000 0.885 26 N CB 0.264 38.715 38.487 -0.061 0.000 0.977 26 N HN 0.362 nan 8.380 nan 0.000 0.462 27 T N -0.169 114.171 114.554 -0.357 0.000 2.720 27 T HA -0.078 4.270 4.350 -0.003 0.000 0.268 27 T C -0.980 173.685 174.700 -0.058 0.000 1.037 27 T CA 0.881 62.844 62.100 -0.227 0.000 1.144 27 T CB -1.528 67.047 68.868 -0.489 0.000 0.864 27 T HN 0.083 nan 8.240 nan 0.000 0.444 28 P HA 0.032 nan 4.420 nan 0.000 0.221 28 P C 0.791 177.908 177.300 -0.305 0.000 1.145 28 P CA 0.759 63.683 63.100 -0.294 0.000 0.795 28 P CB -0.286 31.128 31.700 -0.477 0.000 0.775 29 F N -1.660 118.251 119.950 -0.066 0.000 2.387 29 F HA 0.087 4.612 4.527 -0.003 0.000 0.294 29 F C 2.093 177.845 175.800 -0.080 0.000 1.093 29 F CA 0.914 58.871 58.000 -0.071 0.000 1.420 29 F CB -0.902 38.047 39.000 -0.086 0.000 1.086 29 F HN -0.205 nan 8.300 nan 0.000 0.531 30 L N -2.124 119.134 121.223 0.058 0.000 2.513 30 L HA 0.090 4.428 4.340 -0.003 0.000 0.222 30 L C -0.703 175.996 176.870 -0.285 0.000 1.096 30 L CA 0.269 55.039 54.840 -0.117 0.000 0.857 30 L CB -0.010 41.877 42.059 -0.287 0.000 1.026 30 L HN -0.005 nan 8.230 nan 0.000 0.469 31 Y N -1.504 118.856 120.300 0.100 0.000 2.477 31 Y HA 0.234 4.782 4.550 -0.003 0.000 0.347 31 Y C 0.570 176.502 175.900 0.053 0.000 0.981 31 Y CA -1.004 57.163 58.100 0.111 0.000 1.033 31 Y CB 1.317 39.867 38.460 0.149 0.000 1.245 31 Y HN -0.183 nan 8.280 nan 0.000 0.455 32 D N 1.321 121.850 120.400 0.215 0.000 2.333 32 D HA 0.060 4.698 4.640 -0.003 0.000 0.208 32 D C -0.590 175.796 176.300 0.142 0.000 0.984 32 D CA 1.044 55.122 54.000 0.129 0.000 0.873 32 D CB 0.672 41.528 40.800 0.094 0.000 0.935 32 D HN 0.289 nan 8.370 nan 0.000 0.521 33 L N 0.388 121.738 121.223 0.213 0.000 2.526 33 L HA 0.339 4.677 4.340 -0.003 0.000 0.263 33 L C -1.096 175.890 176.870 0.194 0.000 0.943 33 L CA -0.646 54.294 54.840 0.167 0.000 0.859 33 L CB 1.984 44.124 42.059 0.136 0.000 1.313 33 L HN -0.213 nan 8.230 nan 0.000 0.406 37 H N 0.750 119.833 119.070 0.021 0.000 2.954 37 H HA 0.738 5.292 4.556 -0.003 0.000 0.361 37 H C -1.024 174.301 175.328 -0.006 0.000 1.122 37 H CA 0.283 56.330 56.048 -0.003 0.000 1.217 37 H CB 1.819 31.571 29.762 -0.016 0.000 1.776 37 H HN 1.157 nan 8.280 nan 0.000 0.533 38 A N 6.017 128.510 122.820 -0.544 0.000 2.260 38 A HA 0.482 4.800 4.320 -0.003 0.000 0.312 38 A C -0.486 176.675 177.584 -0.705 0.000 1.321 38 A CA -0.638 51.120 52.037 -0.466 0.000 0.928 38 A CB -0.324 18.523 19.000 -0.254 0.000 1.158 38 A HN 0.658 nan 8.150 nan 0.000 0.542 39 L N 1.580 122.520 121.223 -0.471 0.000 2.464 39 L HA 0.109 4.447 4.340 -0.003 0.000 0.264 39 L C 2.037 178.756 176.870 -0.252 0.000 1.199 39 L CA -0.163 54.501 54.840 -0.292 0.000 0.818 39 L CB 0.464 42.467 42.059 -0.093 0.000 1.102 39 L HN 0.960 nan 8.230 nan 0.000 0.473 40 Q N 1.130 120.775 119.800 -0.259 0.000 2.084 40 Q HA -0.111 4.227 4.340 -0.003 0.000 0.202 40 Q C -0.535 175.042 176.000 -0.705 0.000 0.978 40 Q CA 1.530 57.027 55.803 -0.511 0.000 0.844 40 Q CB 0.214 28.619 28.738 -0.555 0.000 0.898 40 Q HN 0.585 nan 8.270 nan 0.000 0.426 41 W N 0.516 121.806 121.300 -0.016 0.000 2.844 41 W HA 0.429 5.087 4.660 -0.002 0.000 0.340 41 W C -2.175 174.353 176.519 0.016 0.000 1.093 41 W CA -2.721 54.627 57.345 0.004 0.000 1.212 41 W CB 0.997 30.468 29.460 0.018 0.000 1.422 41 W HN -0.015 nan 8.180 nan 0.000 0.515 42 P HA 0.008 nan 4.420 nan 0.000 0.269 42 P C -0.448 176.953 177.300 0.167 0.000 1.215 42 P CA 0.085 63.291 63.100 0.176 0.000 0.780 42 P CB 1.414 33.216 31.700 0.170 0.000 0.898 43 S N 1.151 116.904 115.700 0.089 0.000 2.454 43 S HA 0.353 4.821 4.470 -0.003 0.000 0.306 43 S C 0.973 175.583 174.600 0.017 0.000 1.100 43 S CA -0.757 57.479 58.200 0.060 0.000 1.087 43 S CB 0.036 63.263 63.200 0.045 0.000 1.019 43 S HN 0.295 nan 8.310 nan 0.000 0.480 44 L N 3.401 124.624 121.223 0.000 0.000 2.558 44 L HA 0.262 4.600 4.340 -0.003 0.000 0.225 44 L C 1.094 177.985 176.870 0.035 0.000 1.128 44 L CA 0.284 55.118 54.840 -0.009 0.000 0.868 44 L CB 0.301 42.359 42.059 -0.003 0.000 1.006 44 L HN 0.585 nan 8.230 nan 0.000 0.454 45 T N 0.098 114.669 114.554 0.028 0.000 2.916 45 T HA 0.634 4.982 4.350 -0.003 0.000 0.305 45 T C -1.171 173.536 174.700 0.011 0.000 1.119 45 T CA -0.516 61.606 62.100 0.037 0.000 1.008 45 T CB 1.612 70.506 68.868 0.043 0.000 1.129 45 T HN -0.129 nan 8.240 nan 0.000 0.480 46 V N 2.108 122.022 119.914 -0.000 0.000 3.012 46 V HA 0.843 4.961 4.120 -0.003 0.000 0.307 46 V C -1.167 174.894 176.094 -0.056 0.000 1.166 46 V CA -0.881 61.383 62.300 -0.060 0.000 0.974 46 V CB 1.747 33.500 31.823 -0.117 0.000 1.040 46 V HN 1.006 nan 8.190 nan 0.000 0.428 47 Q N 1.852 121.613 119.800 -0.066 0.000 2.364 47 Q HA 0.397 4.735 4.340 -0.003 0.000 0.257 47 Q C -2.141 173.901 176.000 0.070 0.000 0.956 47 Q CA -0.505 55.330 55.803 0.052 0.000 0.924 47 Q CB 2.030 30.894 28.738 0.210 0.000 1.413 47 Q HN 0.840 nan 8.270 nan 0.000 0.418 48 W N 3.427 124.832 121.300 0.175 0.000 2.253 48 W HA 0.228 4.886 4.660 -0.003 0.000 0.322 48 W C 0.152 176.754 176.519 0.139 0.000 1.342 48 W CA -0.444 57.004 57.345 0.172 0.000 1.218 48 W CB 0.371 29.934 29.460 0.171 0.000 1.205 48 W HN 0.432 nan 8.180 nan 0.000 0.551 49 L N 6.666 128.058 121.223 0.282 0.000 2.467 49 L HA 0.065 4.403 4.340 -0.003 0.000 0.270 49 L C -0.764 176.138 176.870 0.053 0.000 1.205 49 L CA -2.175 52.624 54.840 -0.069 0.000 0.828 49 L CB 0.238 42.310 42.059 0.021 0.000 1.101 49 L HN 0.301 nan 8.230 nan 0.000 0.479 50 P HA -0.016 nan 4.420 nan 0.000 0.236 50 P C -0.320 177.018 177.300 0.063 0.000 1.177 50 P CA 0.324 63.440 63.100 0.026 0.000 0.773 50 P CB 0.400 32.099 31.700 -0.001 0.000 0.878 51 E N -0.085 120.152 120.200 0.060 0.000 2.313 51 E HA 0.377 4.725 4.350 -0.003 0.000 0.276 51 E C -0.419 176.327 176.600 0.243 0.000 1.031 51 E CA -0.457 55.992 56.400 0.081 0.000 0.857 51 E CB 1.420 31.069 29.700 -0.084 0.000 1.040 51 E HN -0.170 nan 8.360 nan 0.000 0.408 52 V N 2.152 122.154 119.914 0.147 0.000 3.007 52 V HA 0.755 4.873 4.120 -0.003 0.000 0.311 52 V C -1.183 174.954 176.094 0.073 0.000 1.120 52 V CA -0.243 62.081 62.300 0.041 0.000 0.980 52 V CB 2.546 34.270 31.823 -0.166 0.000 1.033 52 V HN 0.704 nan 8.190 nan 0.000 0.429 53 T N 4.330 118.900 114.554 0.027 0.000 3.012 53 T HA 0.450 4.798 4.350 -0.003 0.000 0.330 53 T C -1.511 173.173 174.700 -0.027 0.000 1.321 53 T CA -0.619 61.504 62.100 0.038 0.000 1.067 53 T CB 1.279 70.224 68.868 0.128 0.000 1.235 53 T HN 0.733 nan 8.240 nan 0.000 0.479 54 K N 4.792 125.169 120.400 -0.039 0.000 2.357 54 K HA 0.359 4.677 4.320 -0.003 0.000 0.251 54 K C -2.295 174.241 176.600 -0.107 0.000 1.069 54 K CA -1.714 54.524 56.287 -0.081 0.000 0.994 54 K CB 0.869 33.332 32.500 -0.062 0.000 1.411 54 K HN 0.409 nan 8.250 nan 0.000 0.450 55 P HA -0.091 nan 4.420 nan 0.000 0.264 55 P C -0.294 176.906 177.300 -0.167 0.000 1.193 55 P CA -0.001 63.013 63.100 -0.142 0.000 0.763 55 P CB 0.610 32.202 31.700 -0.180 0.000 0.810 56 E N 1.947 122.086 120.200 -0.102 0.000 2.480 56 E HA 0.145 4.493 4.350 -0.003 0.000 0.258 56 E C 1.061 177.598 176.600 -0.106 0.000 0.984 56 E CA 0.662 57.009 56.400 -0.088 0.000 0.930 56 E CB -0.548 29.121 29.700 -0.052 0.000 0.936 56 E HN 0.797 nan 8.360 nan 0.000 0.466 57 G N 3.897 112.633 108.800 -0.106 0.000 2.176 57 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.253 57 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.253 57 G C -0.124 174.691 174.900 -0.142 0.000 0.979 57 G CA 0.335 45.377 45.100 -0.096 0.000 0.641 57 G HN 0.490 nan 8.290 nan 0.000 0.530 58 K N 0.829 121.077 120.400 -0.254 0.000 2.156 58 K HA 0.498 4.816 4.320 -0.003 0.000 0.250 58 K C -0.016 176.357 176.600 -0.378 0.000 0.955 58 K CA -0.194 55.831 56.287 -0.437 0.000 0.855 58 K CB 1.508 33.430 32.500 -0.963 0.000 1.101 58 K HN 0.270 nan 8.250 nan 0.000 0.434 59 D N 0.013 120.255 120.400 -0.262 0.000 2.587 59 D HA 0.074 4.712 4.640 -0.003 0.000 0.233 59 D C -0.131 176.175 176.300 0.010 0.000 1.213 59 D CA -0.222 53.727 54.000 -0.086 0.000 0.827 59 D CB -0.500 40.309 40.800 0.015 0.000 1.006 59 D HN 0.449 nan 8.370 nan 0.000 0.490 60 Y N -2.354 117.916 120.300 -0.050 0.000 2.689 60 Y HA 0.816 5.364 4.550 -0.003 0.000 0.333 60 Y C -1.438 174.432 175.900 -0.051 0.000 1.190 60 Y CA -2.191 55.886 58.100 -0.039 0.000 1.063 60 Y CB 0.815 39.243 38.460 -0.054 0.000 1.294 60 Y HN -0.002 nan 8.280 nan 0.000 0.466 61 A N 1.362 124.341 122.820 0.265 0.000 2.374 61 A HA 0.732 5.050 4.320 -0.003 0.000 0.317 61 A C -1.871 175.831 177.584 0.196 0.000 1.094 61 A CA -0.767 51.357 52.037 0.145 0.000 0.765 61 A CB 1.197 20.281 19.000 0.140 0.000 1.268 61 A HN 0.600 nan 8.150 nan 0.000 0.438 62 L N 2.588 123.796 121.223 -0.025 0.000 2.290 62 L HA 0.479 4.817 4.340 -0.003 0.000 0.284 62 L C -0.147 176.404 176.870 -0.532 0.000 1.078 62 L CA 0.621 55.311 54.840 -0.251 0.000 0.815 62 L CB 0.154 42.014 42.059 -0.332 0.000 1.162 62 L HN 0.773 nan 8.230 nan 0.000 0.435 63 H N 2.176 120.980 119.070 -0.443 0.000 2.894 63 H HA 0.589 5.143 4.556 -0.003 0.000 0.368 63 H C -1.120 174.021 175.328 -0.312 0.000 1.181 63 H CA -0.546 55.420 56.048 -0.136 0.000 1.146 63 H CB 1.713 31.579 29.762 0.174 0.000 1.839 63 H HN 0.464 nan 8.280 nan 0.000 0.557 64 W N 1.753 123.294 121.300 0.402 0.000 2.785 64 W HA 0.380 5.038 4.660 -0.003 0.000 0.333 64 W C -1.409 175.222 176.519 0.186 0.000 1.062 64 W CA -0.589 56.888 57.345 0.220 0.000 1.233 64 W CB 2.193 31.716 29.460 0.105 0.000 1.413 64 W HN 0.162 nan 8.180 nan 0.000 0.489 65 L N 2.494 123.825 121.223 0.180 0.000 2.346 65 L HA 0.512 4.850 4.340 -0.003 0.000 0.274 65 L C -0.117 176.767 176.870 0.025 0.000 1.007 65 L CA -1.229 53.581 54.840 -0.051 0.000 0.818 65 L CB 1.524 43.419 42.059 -0.274 0.000 1.284 65 L HN 0.012 nan 8.230 nan 0.000 0.424 66 V N 4.887 124.814 119.914 0.022 0.000 2.364 66 V HA 0.471 4.589 4.120 -0.003 0.000 0.272 66 V C 0.353 176.449 176.094 0.005 0.000 1.036 66 V CA -0.342 61.986 62.300 0.048 0.000 0.880 66 V CB 1.375 33.278 31.823 0.133 0.000 0.991 66 V HN 0.529 nan 8.190 nan 0.000 0.460 67 L N 3.596 124.814 121.223 -0.008 0.000 2.260 67 L HA 1.014 5.352 4.340 -0.003 0.000 0.265 67 L C 0.639 177.497 176.870 -0.021 0.000 1.015 67 L CA -0.440 54.391 54.840 -0.014 0.000 0.826 67 L CB 2.181 44.234 42.059 -0.010 0.000 1.373 67 L HN 0.730 nan 8.230 nan 0.000 0.450 68 G N -1.109 107.681 108.800 -0.016 0.000 2.766 68 G HA2 0.631 4.589 3.960 -0.003 0.000 0.288 68 G HA3 0.631 4.589 3.960 -0.003 0.000 0.288 68 G C -1.650 173.258 174.900 0.013 0.000 1.408 68 G CA -0.282 44.788 45.100 -0.050 0.000 0.852 68 G HN 0.337 nan 8.290 nan 0.000 0.487 69 T N -0.664 113.888 114.554 -0.005 0.000 2.885 69 T HA 0.522 4.870 4.350 -0.003 0.000 0.285 69 T C -1.347 173.392 174.700 0.065 0.000 1.019 69 T CA -0.230 61.916 62.100 0.076 0.000 1.010 69 T CB 1.384 70.296 68.868 0.074 0.000 1.022 69 T HN 0.579 nan 8.240 nan 0.000 0.466 70 H N 1.521 120.580 119.070 -0.018 0.000 2.675 70 H HA 0.514 5.067 4.556 -0.004 0.000 0.258 70 H C -1.012 174.193 175.328 -0.204 0.000 1.271 70 H CA -0.266 55.739 56.048 -0.071 0.000 1.462 70 H CB 0.156 29.925 29.762 0.011 0.000 1.467 70 H HN 0.510 nan 8.280 nan 0.000 0.501 71 T N 1.948 116.126 114.554 -0.626 0.000 2.886 71 T HA 0.205 4.553 4.350 -0.003 0.000 0.292 71 T C 0.891 175.239 174.700 -0.587 0.000 1.012 71 T CA -0.374 61.230 62.100 -0.826 0.000 0.982 71 T CB 1.662 69.749 68.868 -1.302 0.000 1.018 71 T HN 0.522 nan 8.240 nan 0.000 0.451 72 S N 0.642 116.052 115.700 -0.484 0.000 2.503 72 S HA 0.053 4.521 4.470 -0.003 0.000 0.215 72 S C 0.784 175.236 174.600 -0.246 0.000 1.003 72 S CA 0.211 58.227 58.200 -0.307 0.000 0.910 72 S CB -0.022 63.044 63.200 -0.224 0.000 0.790 72 S HN 0.531 nan 8.310 nan 0.000 0.514 73 D N 1.683 121.910 120.400 -0.289 0.000 2.259 73 D HA 0.246 4.884 4.640 -0.003 0.000 0.216 73 D C 0.972 177.146 176.300 -0.209 0.000 0.961 73 D CA 0.865 54.741 54.000 -0.206 0.000 0.878 73 D CB 0.203 40.906 40.800 -0.162 0.000 1.009 73 D HN 0.615 nan 8.370 nan 0.000 0.490 74 E N -0.231 119.777 120.200 -0.321 0.000 2.450 74 E HA 0.334 4.682 4.350 -0.003 0.000 0.248 74 E C -0.546 175.887 176.600 -0.280 0.000 0.930 74 E CA -0.871 55.382 56.400 -0.246 0.000 0.854 74 E CB 0.672 30.269 29.700 -0.172 0.000 1.355 74 E HN -0.252 nan 8.360 nan 0.000 0.402 75 Q N 1.591 121.276 119.800 -0.192 0.000 2.297 75 Q HA 0.093 4.431 4.340 -0.003 0.000 0.267 75 Q C -0.925 174.852 176.000 -0.373 0.000 1.006 75 Q CA 0.290 55.951 55.803 -0.237 0.000 0.896 75 Q CB 0.363 29.004 28.738 -0.160 0.000 1.186 75 Q HN 0.273 nan 8.270 nan 0.000 0.392 76 N N 3.061 121.530 118.700 -0.386 0.000 2.492 76 N HA 0.319 5.057 4.740 -0.003 0.000 0.289 76 N C -1.028 174.193 175.510 -0.483 0.000 1.133 76 N CA -0.365 52.487 53.050 -0.331 0.000 0.961 76 N CB 0.871 39.274 38.487 -0.140 0.000 1.186 76 N HN 0.612 nan 8.380 nan 0.000 0.493 77 H N -0.223 118.829 119.070 -0.031 0.000 2.851 77 H HA 0.353 4.908 4.556 -0.003 0.000 0.372 77 H C -0.798 174.439 175.328 -0.153 0.000 1.158 77 H CA -0.765 55.249 56.048 -0.055 0.000 1.159 77 H CB 2.015 31.761 29.762 -0.027 0.000 1.757 77 H HN 0.282 nan 8.280 nan 0.000 0.546 78 L N 3.276 124.441 121.223 -0.096 0.000 2.276 78 L HA 0.528 4.866 4.340 -0.003 0.000 0.286 78 L C -0.896 175.913 176.870 -0.102 0.000 1.061 78 L CA -0.456 54.273 54.840 -0.184 0.000 0.807 78 L CB 0.709 42.571 42.059 -0.328 0.000 1.177 78 L HN 0.519 nan 8.230 nan 0.000 0.429 79 V N 6.184 126.060 119.914 -0.063 0.000 2.656 79 V HA 0.677 4.795 4.120 -0.003 0.000 0.307 79 V C -1.180 174.887 176.094 -0.045 0.000 1.051 79 V CA -0.486 61.783 62.300 -0.052 0.000 0.893 79 V CB 2.258 34.066 31.823 -0.025 0.000 0.999 79 V HN 0.521 nan 8.190 nan 0.000 0.426 80 V N 6.555 126.428 119.914 -0.067 0.000 2.347 80 V HA 0.804 4.922 4.120 -0.003 0.000 0.280 80 V C 0.670 176.778 176.094 0.023 0.000 1.021 80 V CA 0.137 62.417 62.300 -0.033 0.000 0.847 80 V CB 1.058 32.791 31.823 -0.149 0.000 0.990 80 V HN 1.254 nan 8.190 nan 0.000 0.444 81 A N 5.451 128.299 122.820 0.047 0.000 2.306 81 A HA 0.779 5.097 4.320 -0.003 0.000 0.314 81 A C -0.008 177.598 177.584 0.037 0.000 1.164 81 A CA -0.685 51.362 52.037 0.018 0.000 0.822 81 A CB 0.746 19.723 19.000 -0.038 0.000 1.130 81 A HN 0.825 nan 8.150 nan 0.000 0.496 82 R N 1.289 121.750 120.500 -0.064 0.000 2.346 82 R HA 0.573 4.911 4.340 -0.003 0.000 0.311 82 R C -1.013 175.102 176.300 -0.307 0.000 0.983 82 R CA -0.321 55.577 56.100 -0.336 0.000 0.880 82 R CB 1.143 31.329 30.300 -0.189 0.000 1.100 82 R HN 0.804 nan 8.270 nan 0.000 0.453 83 V N 0.976 120.703 119.914 -0.311 0.000 2.656 83 V HA 0.455 4.573 4.120 -0.003 0.000 0.307 83 V C -0.842 175.238 176.094 -0.023 0.000 1.051 83 V CA -0.844 61.353 62.300 -0.170 0.000 0.893 83 V CB 1.723 33.523 31.823 -0.038 0.000 0.999 83 V HN 0.888 nan 8.190 nan 0.000 0.426 84 H N 4.821 123.775 119.070 -0.193 0.000 2.652 84 H HA 0.548 5.102 4.556 -0.003 0.000 0.298 84 H C -0.512 174.784 175.328 -0.053 0.000 1.076 84 H CA -0.587 55.341 56.048 -0.200 0.000 1.360 84 H CB 1.440 30.812 29.762 -0.650 0.000 1.421 84 H HN 0.604 nan 8.280 nan 0.000 0.464 85 I N 6.259 126.956 120.570 0.212 0.000 2.312 85 I HA 0.180 4.348 4.170 -0.003 0.000 0.290 85 I C -2.219 174.005 176.117 0.179 0.000 1.008 85 I CA -2.343 59.040 61.300 0.138 0.000 1.226 85 I CB 1.423 39.440 38.000 0.029 0.000 1.371 85 I HN 0.337 nan 8.210 nan 0.000 0.468 86 P HA 0.020 nan 4.420 nan 0.000 0.265 86 P C -0.783 176.587 177.300 0.117 0.000 1.193 86 P CA 0.029 63.218 63.100 0.148 0.000 0.765 86 P CB 0.268 32.026 31.700 0.097 0.000 0.823 87 N N 1.637 120.401 118.700 0.106 0.000 2.454 87 N HA -0.077 4.661 4.740 -0.003 0.000 0.254 87 N C 1.066 176.607 175.510 0.053 0.000 1.228 87 N CA -0.032 53.058 53.050 0.066 0.000 0.900 87 N CB 0.216 38.725 38.487 0.035 0.000 1.089 87 N HN 0.487 nan 8.380 nan 0.000 0.449 88 D N 1.351 121.778 120.400 0.045 0.000 2.149 88 D HA -0.144 4.494 4.640 -0.003 0.000 0.198 88 D C -0.001 176.316 176.300 0.028 0.000 0.990 88 D CA 1.219 55.242 54.000 0.038 0.000 0.839 88 D CB -0.117 40.705 40.800 0.037 0.000 0.948 88 D HN 0.705 nan 8.370 nan 0.000 0.460 111 T N 0.765 115.317 114.554 -0.003 0.000 2.834 111 T HA 0.649 4.997 4.350 -0.003 0.000 0.298 111 T C 0.691 175.386 174.700 -0.009 0.000 0.966 111 T CA 0.997 63.098 62.100 0.002 0.000 1.141 111 T CB 0.217 69.094 68.868 0.014 0.000 0.905 111 T HN 2.865 nan 8.240 nan 0.000 0.535 112 G N 1.548 110.337 108.800 -0.019 0.000 2.796 112 G HA2 0.011 3.969 3.960 -0.003 0.000 0.571 112 G HA3 0.011 3.969 3.960 -0.003 0.000 0.571 112 G C -0.836 173.987 174.900 -0.128 0.000 1.370 112 G CA -0.296 44.775 45.100 -0.048 0.000 0.856 112 G HN 1.025 nan 8.290 nan 0.000 0.538 113 K N -0.872 119.398 120.400 -0.217 0.000 2.557 113 K HA 0.617 4.935 4.320 -0.003 0.000 0.257 113 K C -1.333 175.017 176.600 -0.417 0.000 0.933 113 K CA -0.871 55.194 56.287 -0.369 0.000 0.820 113 K CB 1.736 33.885 32.500 -0.584 0.000 1.330 113 K HN 0.956 nan 8.250 nan 0.000 0.432 114 I N 2.549 122.880 120.570 -0.397 0.000 2.509 114 I HA 0.448 4.616 4.170 -0.003 0.000 0.293 114 I C -1.188 174.729 176.117 -0.333 0.000 1.020 114 I CA -0.254 60.824 61.300 -0.370 0.000 1.088 114 I CB 1.706 39.461 38.000 -0.409 0.000 1.267 114 I HN 0.779 nan 8.210 nan 0.000 0.430 115 E N 4.808 124.857 120.200 -0.253 0.000 2.456 115 E HA 0.425 4.773 4.350 -0.003 0.000 0.276 115 E C -1.667 174.874 176.600 -0.100 0.000 0.981 115 E CA -0.801 55.496 56.400 -0.172 0.000 0.814 115 E CB 2.194 31.797 29.700 -0.161 0.000 1.382 115 E HN 0.489 nan 8.360 nan 0.000 0.459 116 C N 1.771 121.033 119.300 -0.064 0.000 2.255 116 C HA 0.209 4.667 4.460 -0.003 0.000 0.326 116 C C 1.450 176.436 174.990 -0.006 0.000 1.258 116 C CA -0.297 58.699 59.018 -0.038 0.000 1.676 116 C CB 0.178 27.886 27.740 -0.054 0.000 2.314 116 C HN 0.884 nan 8.230 nan 0.000 0.509 117 E N 2.484 122.703 120.200 0.031 0.000 2.028 117 E HA 0.127 4.475 4.350 -0.003 0.000 0.190 117 E C 0.344 176.915 176.600 -0.048 0.000 0.984 117 E CA 1.127 57.556 56.400 0.047 0.000 0.800 117 E CB 0.253 30.026 29.700 0.121 0.000 0.758 117 E HN 0.751 nan 8.360 nan 0.000 0.448 118 I N -0.738 119.771 120.570 -0.101 0.000 3.006 118 I HA 0.331 4.499 4.170 -0.003 0.000 0.306 118 I C -1.670 174.382 176.117 -0.108 0.000 1.250 118 I CA -0.994 60.237 61.300 -0.116 0.000 0.996 118 I CB 1.873 39.766 38.000 -0.178 0.000 1.261 118 I HN -0.169 nan 8.210 nan 0.000 0.442 119 K N 6.704 127.048 120.400 -0.094 0.000 2.541 119 K HA 0.607 4.925 4.320 -0.003 0.000 0.250 119 K C -1.816 174.749 176.600 -0.059 0.000 0.950 119 K CA -0.448 55.774 56.287 -0.109 0.000 0.805 119 K CB 1.591 33.971 32.500 -0.200 0.000 1.166 119 K HN 0.459 nan 8.250 nan 0.000 0.430 120 I N 3.357 123.892 120.570 -0.058 0.000 2.406 120 I HA 0.236 4.404 4.170 -0.003 0.000 0.290 120 I C -0.165 175.947 176.117 -0.009 0.000 0.999 120 I CA -1.166 60.063 61.300 -0.117 0.000 1.124 120 I CB 1.635 39.373 38.000 -0.437 0.000 1.289 120 I HN 0.529 nan 8.210 nan 0.000 0.441 121 N N 4.505 123.244 118.700 0.066 0.000 2.294 121 N HA -0.063 4.675 4.740 -0.003 0.000 0.263 121 N C -0.658 174.843 175.510 -0.015 0.000 1.281 121 N CA 0.746 53.816 53.050 0.033 0.000 0.846 121 N CB 0.075 38.596 38.487 0.057 0.000 1.061 121 N HN 0.536 nan 8.380 nan 0.000 0.478 122 H N 0.458 119.431 119.070 -0.162 0.000 2.759 122 H HA 0.216 4.770 4.556 -0.003 0.000 0.354 122 H C -0.910 174.365 175.328 -0.089 0.000 1.074 122 H CA -0.640 55.347 56.048 -0.100 0.000 1.226 122 H CB 1.007 30.681 29.762 -0.147 0.000 1.648 122 H HN 0.228 nan 8.280 nan 0.000 0.529 123 E N 3.336 123.354 120.200 -0.305 0.000 2.180 123 E HA 0.355 4.703 4.350 -0.003 0.000 0.283 123 E C 0.518 177.048 176.600 -0.117 0.000 1.061 123 E CA 0.882 57.173 56.400 -0.181 0.000 0.861 123 E CB 0.696 30.300 29.700 -0.161 0.000 1.056 123 E HN 1.020 nan 8.360 nan 0.000 0.407 124 G N 3.733 112.513 108.800 -0.033 0.000 2.860 124 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.553 124 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.553 124 G C -0.058 174.917 174.900 0.124 0.000 1.439 124 G CA -0.260 44.842 45.100 0.003 0.000 0.879 124 G HN 0.592 nan 8.290 nan 0.000 0.545 125 E N -0.866 119.359 120.200 0.042 0.000 2.408 125 E HA 0.340 4.688 4.350 -0.003 0.000 0.259 125 E C 0.212 176.831 176.600 0.032 0.000 1.110 125 E CA -0.345 56.081 56.400 0.043 0.000 0.929 125 E CB 1.037 30.830 29.700 0.156 0.000 0.971 125 E HN 0.800 nan 8.360 nan 0.000 0.438 126 V N 3.333 123.174 119.914 -0.122 0.000 2.339 126 V HA -0.010 4.108 4.120 -0.003 0.000 0.261 126 V C 1.008 177.036 176.094 -0.111 0.000 1.058 126 V CA -0.567 61.599 62.300 -0.224 0.000 0.897 126 V CB 0.035 31.636 31.823 -0.370 0.000 1.052 126 V HN 0.530 nan 8.190 nan 0.000 0.480 127 N N 3.298 121.898 118.700 -0.166 0.000 2.120 127 N HA -0.054 4.684 4.740 -0.003 0.000 0.188 127 N C 0.859 176.264 175.510 -0.174 0.000 1.024 127 N CA 1.055 53.878 53.050 -0.378 0.000 0.852 127 N CB 0.012 37.976 38.487 -0.871 0.000 1.003 127 N HN 0.703 nan 8.380 nan 0.000 0.424 128 R N -0.915 119.527 120.500 -0.096 0.000 2.604 128 R HA 0.592 4.930 4.340 -0.003 0.000 0.261 128 R C -2.149 174.175 176.300 0.040 0.000 1.080 128 R CA -0.508 55.603 56.100 0.018 0.000 0.917 128 R CB 1.274 31.612 30.300 0.064 0.000 1.252 128 R HN 0.015 nan 8.270 nan 0.000 0.456 129 A N 3.390 126.258 122.820 0.079 0.000 2.374 129 A HA 0.817 5.135 4.320 -0.003 0.000 0.305 129 A C -1.248 176.453 177.584 0.194 0.000 1.053 129 A CA -0.655 51.461 52.037 0.132 0.000 0.726 129 A CB 1.721 20.780 19.000 0.098 0.000 1.229 129 A HN 0.681 nan 8.150 nan 0.000 0.431 130 R N 0.779 121.448 120.500 0.282 0.000 2.604 130 R HA 0.572 4.909 4.340 -0.003 0.000 0.281 130 R C -0.972 175.628 176.300 0.501 0.000 1.020 130 R CA -0.547 55.759 56.100 0.343 0.000 0.899 130 R CB 1.333 31.815 30.300 0.304 0.000 1.205 130 R HN 0.861 nan 8.270 nan 0.000 0.450 134 Q N 0.425 120.135 119.800 -0.150 0.000 2.297 134 Q HA 0.148 4.486 4.340 -0.003 0.000 0.204 134 Q C 0.527 176.418 176.000 -0.181 0.000 0.962 134 Q CA 1.033 56.753 55.803 -0.139 0.000 0.879 134 Q CB 0.124 28.781 28.738 -0.136 0.000 0.947 134 Q HN 0.409 nan 8.270 nan 0.000 0.462 135 N N -0.650 117.894 118.700 -0.260 0.000 2.732 135 N HA 0.144 4.882 4.740 -0.003 0.000 0.247 135 N C -2.533 172.734 175.510 -0.406 0.000 1.305 135 N CA -1.250 51.570 53.050 -0.384 0.000 0.762 135 N CB 1.109 39.325 38.487 -0.451 0.000 1.361 135 N HN -0.199 nan 8.380 nan 0.000 0.545 136 P HA -0.109 nan 4.420 nan 0.000 0.225 136 P C 0.373 177.589 177.300 -0.140 0.000 1.148 136 P CA 1.165 64.183 63.100 -0.137 0.000 0.779 136 P CB -0.104 31.460 31.700 -0.226 0.000 0.780 137 H N -2.725 116.194 119.070 -0.251 0.000 2.526 137 H HA 0.295 4.849 4.556 -0.003 0.000 0.274 137 H C 0.375 175.484 175.328 -0.365 0.000 0.999 137 H CA -0.463 55.220 56.048 -0.609 0.000 1.157 137 H CB -0.967 28.076 29.762 -1.197 0.000 1.407 137 H HN 0.073 nan 8.280 nan 0.000 0.568 138 I N 1.906 122.351 120.570 -0.210 0.000 2.321 138 I HA 0.300 4.468 4.170 -0.003 0.000 0.291 138 I C -0.620 175.525 176.117 0.046 0.000 0.998 138 I CA -0.588 60.666 61.300 -0.075 0.000 1.227 138 I CB 1.361 39.223 38.000 -0.230 0.000 1.368 138 I HN 0.165 nan 8.210 nan 0.000 0.466 139 I N 5.724 126.455 120.570 0.269 0.000 2.499 139 I HA 0.522 4.690 4.170 -0.003 0.000 0.288 139 I C -0.042 176.381 176.117 0.509 0.000 1.048 139 I CA -0.559 60.988 61.300 0.411 0.000 1.062 139 I CB 2.074 40.307 38.000 0.388 0.000 1.238 139 I HN 0.550 nan 8.210 nan 0.000 0.426 140 A N 4.012 127.189 122.820 0.596 0.000 2.306 140 A HA 0.866 5.184 4.320 -0.003 0.000 0.314 140 A C -0.063 177.672 177.584 0.253 0.000 1.164 140 A CA -0.360 51.885 52.037 0.347 0.000 0.822 140 A CB 0.931 19.987 19.000 0.094 0.000 1.130 140 A HN 0.726 nan 8.150 nan 0.000 0.496 141 T N -0.265 114.409 114.554 0.200 0.000 2.906 141 T HA 0.660 5.008 4.350 -0.003 0.000 0.295 141 T C -0.907 173.848 174.700 0.092 0.000 1.061 141 T CA -1.030 61.186 62.100 0.192 0.000 1.000 141 T CB 1.512 70.609 68.868 0.381 0.000 1.103 141 T HN 0.421 nan 8.240 nan 0.000 0.486 142 K N 2.547 122.968 120.400 0.035 0.000 2.235 142 K HA 0.539 4.857 4.320 -0.003 0.000 0.266 142 K C -0.222 176.366 176.600 -0.019 0.000 0.980 142 K CA -0.499 55.762 56.287 -0.044 0.000 0.849 142 K CB 1.869 34.284 32.500 -0.142 0.000 1.098 142 K HN 0.840 nan 8.250 nan 0.000 0.445 143 T N 2.566 117.116 114.554 -0.006 0.000 2.944 143 T HA 0.262 4.610 4.350 -0.003 0.000 0.284 143 T C -1.648 173.027 174.700 -0.042 0.000 1.010 143 T CA -1.625 60.494 62.100 0.031 0.000 1.025 143 T CB 1.369 70.232 68.868 -0.008 0.000 1.079 143 T HN 0.276 nan 8.240 nan 0.000 0.516 144 P HA -0.023 nan 4.420 nan 0.000 0.234 144 P C 0.686 177.973 177.300 -0.023 0.000 1.167 144 P CA 0.452 63.535 63.100 -0.028 0.000 0.763 144 P CB 0.004 31.700 31.700 -0.008 0.000 0.835 145 S N -0.132 115.552 115.700 -0.026 0.000 2.566 145 S HA 0.253 4.721 4.470 -0.003 0.000 0.277 145 S C 1.668 176.263 174.600 -0.008 0.000 1.150 145 S CA 0.259 58.448 58.200 -0.018 0.000 1.032 145 S CB 0.180 63.364 63.200 -0.027 0.000 1.157 145 S HN 0.124 nan 8.310 nan 0.000 0.507 146 S N -0.173 115.535 115.700 0.013 0.000 2.421 146 S HA 0.115 4.583 4.470 -0.003 0.000 0.224 146 S C 0.052 174.700 174.600 0.081 0.000 1.035 146 S CA 0.065 58.300 58.200 0.058 0.000 0.953 146 S CB -0.830 62.417 63.200 0.078 0.000 0.810 146 S HN 0.667 nan 8.310 nan 0.000 0.497 147 D N 2.680 123.096 120.400 0.027 0.000 2.414 147 D HA 0.333 4.971 4.640 -0.003 0.000 0.242 147 D C 0.133 176.398 176.300 -0.058 0.000 1.129 147 D CA 0.036 54.029 54.000 -0.012 0.000 0.885 147 D CB 1.614 42.377 40.800 -0.063 0.000 1.198 147 D HN 0.340 nan 8.370 nan 0.000 0.437 148 V N 0.682 120.511 119.914 -0.141 0.000 2.539 148 V HA 0.573 4.691 4.120 -0.003 0.000 0.292 148 V C -0.390 175.543 176.094 -0.269 0.000 1.045 148 V CA -0.677 61.502 62.300 -0.201 0.000 0.945 148 V CB 0.984 32.634 31.823 -0.288 0.000 0.993 148 V HN 0.356 nan 8.190 nan 0.000 0.464 149 L N 4.681 125.801 121.223 -0.172 0.000 2.334 149 L HA 0.780 5.118 4.340 -0.003 0.000 0.270 149 L C -0.659 176.073 176.870 -0.229 0.000 1.018 149 L CA -0.975 53.714 54.840 -0.251 0.000 0.811 149 L CB 2.112 44.030 42.059 -0.235 0.000 1.271 149 L HN 0.511 nan 8.230 nan 0.000 0.443 150 V N 1.660 121.345 119.914 -0.382 0.000 2.525 150 V HA 0.458 4.576 4.120 -0.003 0.000 0.299 150 V C -0.985 174.921 176.094 -0.313 0.000 1.034 150 V CA -0.390 61.812 62.300 -0.163 0.000 0.863 150 V CB 1.720 33.518 31.823 -0.042 0.000 0.999 150 V HN 0.385 nan 8.190 nan 0.000 0.423 151 F N 2.440 122.488 119.950 0.163 0.000 2.482 151 F HA 0.504 5.029 4.527 -0.003 0.000 0.331 151 F C 0.086 176.009 175.800 0.205 0.000 1.115 151 F CA -0.666 57.450 58.000 0.194 0.000 0.955 151 F CB 1.766 40.830 39.000 0.108 0.000 1.136 151 F HN 0.404 nan 8.300 nan 0.000 0.452 152 D N 2.749 123.390 120.400 0.402 0.000 2.412 152 D HA 0.057 4.695 4.640 -0.003 0.000 0.224 152 D C 0.436 176.960 176.300 0.374 0.000 1.093 152 D CA -0.459 53.701 54.000 0.267 0.000 0.850 152 D CB 0.571 41.462 40.800 0.150 0.000 1.046 152 D HN 0.616 nan 8.370 nan 0.000 0.507 153 Y N 1.442 121.922 120.300 0.300 0.000 2.583 153 Y HA -0.007 4.541 4.550 -0.003 0.000 0.293 153 Y C 1.708 177.682 175.900 0.124 0.000 1.157 153 Y CA 0.836 59.077 58.100 0.235 0.000 1.315 153 Y CB -0.179 38.352 38.460 0.117 0.000 1.021 153 Y HN 0.266 nan 8.280 nan 0.000 0.536 154 T N -2.417 112.142 114.554 0.008 0.000 3.113 154 T HA 0.093 4.441 4.350 -0.003 0.000 0.256 154 T C 1.025 175.719 174.700 -0.009 0.000 1.131 154 T CA 0.354 62.420 62.100 -0.057 0.000 1.074 154 T CB -0.161 68.474 68.868 -0.388 0.000 0.944 154 T HN 0.408 nan 8.240 nan 0.000 0.516 155 K N 0.523 120.937 120.400 0.023 0.000 2.440 155 K HA 0.207 4.525 4.320 -0.003 0.000 0.206 155 K C -0.211 176.262 176.600 -0.211 0.000 1.025 155 K CA -0.284 55.949 56.287 -0.089 0.000 1.135 155 K CB 0.352 32.772 32.500 -0.134 0.000 0.856 155 K HN 0.508 nan 8.250 nan 0.000 0.502 156 H N 0.829 119.960 119.070 0.102 0.000 2.622 156 H HA 0.255 4.809 4.556 -0.004 0.000 0.363 156 H C -2.357 173.016 175.328 0.076 0.000 1.151 156 H CA -2.177 53.934 56.048 0.105 0.000 1.184 156 H CB 1.586 31.433 29.762 0.142 0.000 1.643 156 H HN -0.020 nan 8.280 nan 0.000 0.531 157 P HA -0.005 nan 4.420 nan 0.000 0.267 157 P C 0.565 177.918 177.300 0.089 0.000 1.200 157 P CA -0.044 63.117 63.100 0.102 0.000 0.772 157 P CB 0.728 32.481 31.700 0.089 0.000 0.855 158 A N 3.145 125.999 122.820 0.057 0.000 1.940 158 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 158 A C 1.129 178.724 177.584 0.019 0.000 1.176 158 A CA 1.477 53.535 52.037 0.035 0.000 0.631 158 A CB -0.522 18.494 19.000 0.026 0.000 0.814 158 A HN 0.662 nan 8.150 nan 0.000 0.446 159 K N 0.516 120.930 120.400 0.023 0.000 2.292 159 K HA 0.444 4.762 4.320 -0.003 0.000 0.257 159 K C -3.085 173.533 176.600 0.030 0.000 0.940 159 K CA -2.316 53.977 56.287 0.010 0.000 0.811 159 K CB 1.875 34.378 32.500 0.005 0.000 1.120 159 K HN -0.004 nan 8.250 nan 0.000 0.428 160 P HA 0.033 nan 4.420 nan 0.000 0.271 160 P C -0.947 176.398 177.300 0.075 0.000 1.218 160 P CA -0.173 62.969 63.100 0.071 0.000 0.780 160 P CB 0.656 32.414 31.700 0.097 0.000 0.901 161 D N 3.076 123.527 120.400 0.086 0.000 2.371 161 D HA 0.100 4.738 4.640 -0.003 0.000 0.256 161 D C -1.466 174.882 176.300 0.079 0.000 1.193 161 D CA -2.030 52.012 54.000 0.071 0.000 0.881 161 D CB 0.422 41.261 40.800 0.065 0.000 1.143 161 D HN 0.106 nan 8.370 nan 0.000 0.473 162 P HA -0.154 nan 4.420 nan 0.000 0.223 162 P C 1.156 178.490 177.300 0.056 0.000 1.144 162 P CA 0.917 64.060 63.100 0.073 0.000 0.783 162 P CB 0.028 31.760 31.700 0.054 0.000 0.771 163 S N -1.411 114.316 115.700 0.045 0.000 2.419 163 S HA -0.019 4.449 4.470 -0.003 0.000 0.233 163 S C 1.849 176.464 174.600 0.024 0.000 1.016 163 S CA 1.093 59.312 58.200 0.031 0.000 0.974 163 S CB -1.573 61.644 63.200 0.028 0.000 0.786 163 S HN 0.307 nan 8.310 nan 0.000 0.492 164 G N 0.906 109.726 108.800 0.035 0.000 2.141 164 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.242 164 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.242 164 G C -0.326 174.578 174.900 0.007 0.000 0.982 164 G CA 0.027 45.133 45.100 0.010 0.000 0.662 164 G HN 0.561 nan 8.290 nan 0.000 0.527 165 E N 0.013 120.230 120.200 0.029 0.000 2.417 165 E HA 0.256 4.604 4.350 -0.003 0.000 0.261 165 E C 0.498 177.132 176.600 0.058 0.000 1.000 165 E CA 0.005 56.425 56.400 0.034 0.000 0.919 165 E CB 1.222 30.948 29.700 0.042 0.000 0.955 165 E HN 0.396 nan 8.360 nan 0.000 0.455 166 C N 4.740 124.069 119.300 0.047 0.000 2.246 166 C HA 0.309 4.767 4.460 -0.003 0.000 0.329 166 C C -0.174 174.889 174.990 0.122 0.000 1.221 166 C CA -0.623 58.449 59.018 0.090 0.000 1.697 166 C CB -1.464 26.295 27.740 0.031 0.000 2.312 166 C HN 0.573 nan 8.230 nan 0.000 0.509 167 N N 7.041 125.873 118.700 0.221 0.000 2.898 167 N HA 0.319 5.057 4.740 -0.003 0.000 0.245 167 N C -2.669 173.001 175.510 0.266 0.000 1.185 167 N CA -0.844 52.321 53.050 0.193 0.000 0.879 167 N CB 1.173 39.761 38.487 0.168 0.000 1.157 167 N HN 0.608 nan 8.380 nan 0.000 0.503 168 P HA 0.092 nan 4.420 nan 0.000 0.271 168 P C -0.396 176.806 177.300 -0.164 0.000 1.218 168 P CA -0.018 62.866 63.100 -0.361 0.000 0.780 168 P CB 1.409 32.758 31.700 -0.585 0.000 0.901 169 D N 0.358 120.671 120.400 -0.146 0.000 2.269 169 D HA 0.042 4.680 4.640 -0.003 0.000 0.208 169 D C 0.065 176.303 176.300 -0.103 0.000 0.963 169 D CA 1.292 55.259 54.000 -0.056 0.000 0.864 169 D CB -0.019 40.794 40.800 0.021 0.000 0.936 169 D HN 0.087 nan 8.370 nan 0.000 0.505 170 L N -0.026 121.086 121.223 -0.186 0.000 2.526 170 L HA 0.362 4.700 4.340 -0.003 0.000 0.263 170 L C -1.197 175.530 176.870 -0.238 0.000 0.943 170 L CA -0.637 54.101 54.840 -0.171 0.000 0.859 170 L CB 2.136 44.114 42.059 -0.135 0.000 1.313 170 L HN -0.238 nan 8.230 nan 0.000 0.406 171 R N 4.471 124.853 120.500 -0.196 0.000 2.343 171 R HA 0.733 5.071 4.340 -0.003 0.000 0.320 171 R C -1.230 174.932 176.300 -0.231 0.000 0.956 171 R CA -0.770 55.204 56.100 -0.210 0.000 0.836 171 R CB 1.485 31.700 30.300 -0.142 0.000 1.151 171 R HN 0.445 nan 8.270 nan 0.000 0.450 172 L N 4.229 125.231 121.223 -0.369 0.000 2.272 172 L HA 0.529 4.867 4.340 -0.003 0.000 0.289 172 L C 0.341 177.125 176.870 -0.144 0.000 1.032 172 L CA -0.764 53.759 54.840 -0.529 0.000 0.810 172 L CB 0.973 42.099 42.059 -1.556 0.000 1.205 172 L HN 0.428 nan 8.230 nan 0.000 0.422 173 R N 1.822 122.423 120.500 0.169 0.000 2.598 173 R HA 0.723 5.061 4.340 -0.003 0.000 0.279 173 R C 0.579 177.092 176.300 0.355 0.000 0.984 173 R CA -0.200 56.032 56.100 0.220 0.000 0.999 173 R CB 1.789 32.154 30.300 0.109 0.000 1.114 173 R HN 0.901 nan 8.270 nan 0.000 0.493 174 G N 0.533 109.442 108.800 0.183 0.000 3.724 174 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.212 174 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.212 174 G C -0.317 174.513 174.900 -0.117 0.000 0.928 174 G CA -0.488 44.591 45.100 -0.035 0.000 0.879 174 G HN 0.595 nan 8.290 nan 0.000 0.424 175 H N 0.618 119.769 119.070 0.135 0.000 2.488 175 H HA 0.573 5.127 4.556 -0.003 0.000 0.347 175 H C 1.031 176.392 175.328 0.055 0.000 1.174 175 H CA -0.237 55.864 56.048 0.087 0.000 1.307 175 H CB 1.451 31.282 29.762 0.115 0.000 1.517 175 H HN -0.010 nan 8.280 nan 0.000 0.554 176 Q N 0.763 120.677 119.800 0.190 0.000 2.396 176 Q HA 0.176 4.514 4.340 -0.003 0.000 0.220 176 Q C -0.018 176.033 176.000 0.086 0.000 0.900 176 Q CA 0.791 56.654 55.803 0.100 0.000 0.925 176 Q CB 0.921 29.695 28.738 0.059 0.000 1.065 176 Q HN 0.546 nan 8.270 nan 0.000 0.535 177 K N 0.806 121.264 120.400 0.097 0.000 2.349 177 K HA 0.269 4.587 4.320 -0.003 0.000 0.243 177 K C -0.264 176.341 176.600 0.007 0.000 1.058 177 K CA -0.615 55.703 56.287 0.052 0.000 0.871 177 K CB 1.681 34.214 32.500 0.056 0.000 1.337 177 K HN 0.003 nan 8.250 nan 0.000 0.469 178 E N -0.514 119.680 120.200 -0.010 0.000 2.405 178 E HA 0.533 4.881 4.350 -0.003 0.000 0.253 178 E C 0.089 176.639 176.600 -0.084 0.000 1.257 178 E CA -0.804 55.561 56.400 -0.058 0.000 0.960 178 E CB 0.728 30.402 29.700 -0.043 0.000 1.077 178 E HN 0.625 nan 8.360 nan 0.000 0.512 179 G N -1.151 107.573 108.800 -0.127 0.000 2.561 179 G HA2 0.339 4.297 3.960 -0.003 0.000 0.310 179 G HA3 0.339 4.297 3.960 -0.003 0.000 0.310 179 G C -1.210 173.623 174.900 -0.111 0.000 1.292 179 G CA -0.518 44.547 45.100 -0.057 0.000 0.811 179 G HN 0.566 nan 8.290 nan 0.000 0.482 180 Y N -0.292 119.985 120.300 -0.039 0.000 2.619 180 Y HA 0.355 4.902 4.550 -0.004 0.000 0.273 180 Y C 2.026 177.924 175.900 -0.003 0.000 1.175 180 Y CA 0.283 58.376 58.100 -0.013 0.000 1.157 180 Y CB 0.575 39.035 38.460 0.000 0.000 1.329 180 Y HN 0.762 nan 8.280 nan 0.000 0.503 181 G N 2.497 111.383 108.800 0.143 0.000 2.272 181 G HA2 0.340 4.298 3.960 -0.003 0.000 0.247 181 G HA3 0.340 4.298 3.960 -0.003 0.000 0.247 181 G C -0.743 174.182 174.900 0.043 0.000 1.272 181 G CA 0.261 45.411 45.100 0.083 0.000 0.921 181 G HN 0.167 nan 8.290 nan 0.000 0.495 182 L N 1.652 122.900 121.223 0.041 0.000 2.526 182 L HA 0.609 4.947 4.340 -0.003 0.000 0.263 182 L C -0.772 176.104 176.870 0.011 0.000 0.943 182 L CA -0.667 54.172 54.840 -0.002 0.000 0.859 182 L CB 2.412 44.471 42.059 0.001 0.000 1.313 182 L HN 0.660 nan 8.230 nan 0.000 0.406 183 S N 3.129 118.805 115.700 -0.041 0.000 2.626 183 S HA 0.470 4.938 4.470 -0.003 0.000 0.275 183 S C -1.639 173.081 174.600 0.200 0.000 1.175 183 S CA -0.475 57.786 58.200 0.102 0.000 0.982 183 S CB 0.767 64.041 63.200 0.122 0.000 1.093 183 S HN 0.488 nan 8.310 nan 0.000 0.472 184 W N 3.183 124.636 121.300 0.256 0.000 2.303 184 W HA 0.458 5.117 4.660 -0.002 0.000 0.334 184 W C 0.840 177.428 176.519 0.115 0.000 1.197 184 W CA -0.392 57.067 57.345 0.190 0.000 1.262 184 W CB 0.582 30.058 29.460 0.027 0.000 1.153 184 W HN 0.588 nan 8.180 nan 0.000 0.596 185 N N 1.060 119.784 118.700 0.040 0.000 2.414 185 N HA 0.001 4.739 4.740 -0.003 0.000 0.256 185 N C 0.840 176.229 175.510 -0.202 0.000 1.029 185 N CA 0.106 52.825 53.050 -0.551 0.000 0.948 185 N CB 1.289 39.051 38.487 -1.209 0.000 1.102 185 N HN 0.463 nan 8.380 nan 0.000 0.496 186 S N 2.636 118.252 115.700 -0.142 0.000 2.555 186 S HA 0.046 4.514 4.470 -0.003 0.000 0.230 186 S C 0.782 175.308 174.600 -0.123 0.000 0.978 186 S CA 0.431 58.573 58.200 -0.096 0.000 0.934 186 S CB 0.145 63.304 63.200 -0.067 0.000 0.766 186 S HN 0.576 nan 8.310 nan 0.000 0.533 187 N N 0.001 118.592 118.700 -0.181 0.000 2.210 187 N HA 0.264 5.002 4.740 -0.003 0.000 0.203 187 N C -0.933 174.466 175.510 -0.186 0.000 1.175 187 N CA 0.057 53.010 53.050 -0.161 0.000 0.894 187 N CB 0.780 39.179 38.487 -0.147 0.000 1.041 187 N HN 0.273 nan 8.380 nan 0.000 0.506 188 L N 1.536 122.607 121.223 -0.253 0.000 2.454 188 L HA 0.286 4.624 4.340 -0.003 0.000 0.258 188 L C -0.151 176.713 176.870 -0.009 0.000 1.025 188 L CA -0.495 54.205 54.840 -0.233 0.000 0.901 188 L CB 1.154 42.878 42.059 -0.559 0.000 1.210 188 L HN -0.190 nan 8.230 nan 0.000 0.457 189 S N 2.710 118.430 115.700 0.033 0.000 2.629 189 S HA 0.406 4.874 4.470 -0.003 0.000 0.302 189 S C 1.342 176.046 174.600 0.174 0.000 1.244 189 S CA 1.131 59.368 58.200 0.062 0.000 1.098 189 S CB -0.190 63.009 63.200 -0.002 0.000 0.858 189 S HN 1.268 nan 8.310 nan 0.000 0.502 190 G N 4.249 113.179 108.800 0.217 0.000 2.195 190 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.224 190 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.224 190 G C -0.245 174.813 174.900 0.264 0.000 0.990 190 G CA -0.012 45.243 45.100 0.259 0.000 0.639 190 G HN 0.803 nan 8.290 nan 0.000 0.514 191 H N -0.119 119.092 119.070 0.234 0.000 2.705 191 H HA 0.643 5.197 4.556 -0.004 0.000 0.291 191 H C 0.005 175.514 175.328 0.301 0.000 1.085 191 H CA -0.206 55.962 56.048 0.200 0.000 1.357 191 H CB 1.379 31.145 29.762 0.007 0.000 1.419 191 H HN 0.340 nan 8.280 nan 0.000 0.462 192 L N 4.362 125.768 121.223 0.305 0.000 2.346 192 L HA 0.488 4.826 4.340 -0.003 0.000 0.276 192 L C -1.416 175.589 176.870 0.224 0.000 1.006 192 L CA -0.500 54.382 54.840 0.069 0.000 0.817 192 L CB 1.142 42.897 42.059 -0.507 0.000 1.272 192 L HN 0.553 nan 8.230 nan 0.000 0.421 193 L N 3.275 124.539 121.223 0.069 0.000 2.334 193 L HA 0.741 5.079 4.340 -0.003 0.000 0.273 193 L C -0.343 176.519 176.870 -0.012 0.000 1.013 193 L CA -0.452 54.298 54.840 -0.150 0.000 0.816 193 L CB 2.027 43.695 42.059 -0.650 0.000 1.278 193 L HN 0.693 nan 8.230 nan 0.000 0.431 194 S N 1.413 117.164 115.700 0.085 0.000 2.548 194 S HA 0.843 5.311 4.470 -0.003 0.000 0.276 194 S C -1.011 173.694 174.600 0.175 0.000 1.129 194 S CA -0.406 57.923 58.200 0.216 0.000 0.931 194 S CB 1.725 65.272 63.200 0.580 0.000 1.068 194 S HN 0.705 nan 8.310 nan 0.000 0.480 195 A N 2.426 125.279 122.820 0.055 0.000 2.311 195 A HA 0.949 5.266 4.320 -0.003 0.000 0.334 195 A C 0.013 177.528 177.584 -0.116 0.000 1.139 195 A CA -0.544 51.509 52.037 0.027 0.000 0.830 195 A CB 1.554 20.567 19.000 0.021 0.000 1.234 195 A HN 1.229 nan 8.150 nan 0.000 0.483 196 S N -0.977 114.675 115.700 -0.080 0.000 2.625 196 S HA 0.436 4.904 4.470 -0.003 0.000 0.271 196 S C -0.760 173.857 174.600 0.028 0.000 1.161 196 S CA -0.419 57.694 58.200 -0.145 0.000 0.820 196 S CB 1.201 64.149 63.200 -0.420 0.000 1.137 196 S HN 0.518 nan 8.310 nan 0.000 0.470 197 D N 1.309 121.741 120.400 0.053 0.000 2.363 197 D HA 0.039 4.677 4.640 -0.003 0.000 0.220 197 D C 0.968 177.418 176.300 0.251 0.000 0.994 197 D CA 0.779 54.855 54.000 0.128 0.000 0.890 197 D CB -0.132 40.733 40.800 0.107 0.000 0.906 197 D HN 0.690 nan 8.370 nan 0.000 0.530 198 D N -0.801 119.726 120.400 0.212 0.000 2.336 198 D HA -0.113 4.525 4.640 -0.003 0.000 0.229 198 D C 0.043 176.532 176.300 0.315 0.000 1.061 198 D CA 0.096 54.218 54.000 0.203 0.000 0.875 198 D CB -0.154 40.740 40.800 0.157 0.000 0.904 198 D HN 0.073 nan 8.370 nan 0.000 0.525 199 H N -1.700 117.426 119.070 0.094 0.000 3.636 199 H HA -0.153 4.403 4.556 -0.001 0.000 0.179 199 H C 0.356 175.773 175.328 0.148 0.000 0.968 199 H CA 0.858 56.974 56.048 0.113 0.000 1.220 199 H CB -2.416 27.412 29.762 0.110 0.000 1.023 199 H HN 0.539 nan 8.280 nan 0.000 0.366 200 T N -2.724 111.988 114.554 0.264 0.000 2.938 200 T HA 0.749 5.097 4.350 -0.003 0.000 0.285 200 T C -0.002 174.818 174.700 0.200 0.000 1.028 200 T CA -0.441 61.780 62.100 0.201 0.000 1.005 200 T CB 2.800 71.742 68.868 0.123 0.000 1.157 200 T HN 0.041 nan 8.240 nan 0.000 0.550 201 V N 0.972 120.951 119.914 0.108 0.000 2.419 201 V HA 0.359 4.477 4.120 -0.003 0.000 0.287 201 V C -0.129 175.924 176.094 -0.067 0.000 1.017 201 V CA -0.961 61.368 62.300 0.049 0.000 0.844 201 V CB 0.858 32.623 31.823 -0.097 0.000 1.011 201 V HN 1.211 nan 8.190 nan 0.000 0.429 202 C N 5.557 124.710 119.300 -0.246 0.000 2.459 202 C HA 0.635 5.093 4.460 -0.003 0.000 0.374 202 C C 0.139 174.676 174.990 -0.755 0.000 1.241 202 C CA -0.640 57.947 59.018 -0.717 0.000 2.352 202 C CB 0.848 27.778 27.740 -1.350 0.000 2.490 202 C HN 0.778 nan 8.230 nan 0.000 0.583 203 L N 2.423 123.145 121.223 -0.836 0.000 2.386 203 L HA 0.615 4.953 4.340 -0.003 0.000 0.271 203 L C -1.337 175.184 176.870 -0.581 0.000 0.993 203 L CA -0.227 54.337 54.840 -0.460 0.000 0.819 203 L CB 1.204 43.214 42.059 -0.081 0.000 1.294 203 L HN 0.715 nan 8.230 nan 0.000 0.414 204 W N 2.532 123.824 121.300 -0.015 0.000 2.962 204 W HA 0.314 4.972 4.660 -0.003 0.000 0.341 204 W C -0.969 175.490 176.519 -0.100 0.000 1.155 204 W CA -0.590 56.722 57.345 -0.055 0.000 1.165 204 W CB 2.087 31.497 29.460 -0.082 0.000 1.435 204 W HN 0.384 nan 8.180 nan 0.000 0.546 205 D N 2.271 122.721 120.400 0.083 0.000 2.420 205 D HA 0.206 4.844 4.640 -0.003 0.000 0.255 205 D C 0.748 177.034 176.300 -0.023 0.000 1.185 205 D CA -0.384 53.516 54.000 -0.168 0.000 0.904 205 D CB 0.712 41.344 40.800 -0.279 0.000 1.102 205 D HN 0.377 nan 8.370 nan 0.000 0.534 206 I N 0.591 121.175 120.570 0.024 0.000 3.444 206 I HA 0.047 4.215 4.170 -0.003 0.000 0.287 206 I C 0.618 176.750 176.117 0.024 0.000 1.302 206 I CA 0.135 61.465 61.300 0.049 0.000 1.368 206 I CB -0.049 38.016 38.000 0.108 0.000 1.048 206 I HN 0.017 nan 8.210 nan 0.000 0.487 207 N N 1.989 120.689 118.700 -0.001 0.000 2.409 207 N HA 0.160 4.898 4.740 -0.003 0.000 0.174 207 N C 1.408 176.920 175.510 0.002 0.000 1.037 207 N CA 0.975 54.026 53.050 0.002 0.000 0.898 207 N CB 0.231 38.719 38.487 0.003 0.000 1.010 207 N HN 0.546 nan 8.380 nan 0.000 0.445 208 A N 0.541 123.361 122.820 -0.001 0.000 3.474 208 A HA 0.603 4.921 4.320 -0.003 0.000 0.159 208 A C 1.132 178.723 177.584 0.012 0.000 1.939 208 A CA 0.637 52.678 52.037 0.008 0.000 1.265 208 A CB -1.001 18.005 19.000 0.010 0.000 1.818 208 A HN 0.373 nan 8.150 nan 0.000 0.767 209 G N -1.218 107.592 108.800 0.017 0.000 2.598 209 G HA2 0.010 3.968 3.960 -0.003 0.000 0.244 209 G HA3 0.010 3.968 3.960 -0.003 0.000 0.244 209 G C -2.078 172.828 174.900 0.009 0.000 1.302 209 G CA 0.004 45.114 45.100 0.017 0.000 0.903 209 G HN 1.037 nan 8.290 nan 0.000 0.575 210 P HA 0.530 nan 4.420 nan 0.000 0.301 210 P C 0.503 177.802 177.300 -0.001 0.000 1.309 210 P CA -0.595 62.506 63.100 0.002 0.000 0.782 210 P CB 0.779 32.479 31.700 0.000 0.000 1.282 211 K N -0.662 119.737 120.400 -0.003 0.000 2.228 211 K HA 0.091 4.409 4.320 -0.003 0.000 0.202 211 K C 0.264 176.859 176.600 -0.007 0.000 1.051 211 K CA 1.014 57.298 56.287 -0.004 0.000 0.960 211 K CB 0.369 32.867 32.500 -0.004 0.000 0.743 211 K HN 0.539 nan 8.250 nan 0.000 0.458 212 E N -2.054 118.141 120.200 -0.008 0.000 2.372 212 E HA 0.315 4.663 4.350 -0.003 0.000 0.279 212 E C -0.293 176.300 176.600 -0.011 0.000 0.946 212 E CA -0.472 55.922 56.400 -0.011 0.000 0.769 212 E CB 2.178 31.872 29.700 -0.011 0.000 1.230 212 E HN 0.085 nan 8.360 nan 0.000 0.442 213 G N 1.253 110.043 108.800 -0.016 0.000 2.446 213 G HA2 0.065 4.023 3.960 -0.003 0.000 0.202 213 G HA3 0.065 4.023 3.960 -0.003 0.000 0.202 213 G C 0.182 175.065 174.900 -0.028 0.000 1.842 213 G CA -0.101 44.987 45.100 -0.020 0.000 0.703 213 G HN 0.247 nan 8.290 nan 0.000 0.731 214 K N 0.779 121.157 120.400 -0.037 0.000 2.593 214 K HA 0.465 4.783 4.320 -0.003 0.000 0.208 214 K C -0.502 176.057 176.600 -0.067 0.000 1.051 214 K CA -0.057 56.197 56.287 -0.055 0.000 1.111 214 K CB 0.990 33.453 32.500 -0.063 0.000 0.849 214 K HN 0.340 nan 8.250 nan 0.000 0.479 215 I N 1.265 121.806 120.570 -0.047 0.000 2.478 215 I HA 0.258 4.426 4.170 -0.003 0.000 0.287 215 I C -0.421 175.685 176.117 -0.018 0.000 1.042 215 I CA -1.362 59.913 61.300 -0.042 0.000 1.067 215 I CB 2.270 40.254 38.000 -0.027 0.000 1.233 215 I HN -0.228 nan 8.210 nan 0.000 0.431 216 V N 2.458 122.365 119.914 -0.013 0.000 2.914 216 V HA 0.649 4.767 4.120 -0.003 0.000 0.314 216 V C -0.964 175.224 176.094 0.156 0.000 1.084 216 V CA -0.499 61.834 62.300 0.055 0.000 0.963 216 V CB 2.351 34.210 31.823 0.061 0.000 1.025 216 V HN 0.543 nan 8.190 nan 0.000 0.432 217 D N 2.451 122.953 120.400 0.170 0.000 2.229 217 D HA 0.615 5.253 4.640 -0.003 0.000 0.249 217 D C 0.306 176.705 176.300 0.166 0.000 1.027 217 D CA 0.147 54.250 54.000 0.171 0.000 0.923 217 D CB 2.048 42.879 40.800 0.053 0.000 1.174 217 D HN 1.112 nan 8.370 nan 0.000 0.443 218 A N 1.365 124.152 122.820 -0.056 0.000 2.511 218 A HA -0.022 4.296 4.320 -0.003 0.000 0.242 218 A C 1.278 178.658 177.584 -0.340 0.000 1.069 218 A CA 0.133 51.816 52.037 -0.592 0.000 0.763 218 A CB 0.291 18.848 19.000 -0.738 0.000 1.001 218 A HN 0.605 nan 8.150 nan 0.000 0.498 219 K N 1.016 121.219 120.400 -0.329 0.000 2.228 219 K HA 0.262 4.580 4.320 -0.003 0.000 0.202 219 K C 0.402 176.867 176.600 -0.226 0.000 1.051 219 K CA 1.276 57.458 56.287 -0.175 0.000 0.960 219 K CB 0.007 32.467 32.500 -0.065 0.000 0.743 219 K HN 0.908 nan 8.250 nan 0.000 0.458 220 A N 0.602 123.214 122.820 -0.347 0.000 2.547 220 A HA 0.553 4.871 4.320 -0.003 0.000 0.297 220 A C -1.413 175.828 177.584 -0.571 0.000 1.056 220 A CA -0.770 50.986 52.037 -0.470 0.000 0.688 220 A CB 1.134 19.813 19.000 -0.536 0.000 1.282 220 A HN 0.150 nan 8.150 nan 0.000 0.400 221 I N 2.174 122.387 120.570 -0.595 0.000 2.466 221 I HA 0.308 4.476 4.170 -0.003 0.000 0.279 221 I C -1.298 174.547 176.117 -0.453 0.000 1.033 221 I CA -0.148 60.884 61.300 -0.447 0.000 1.123 221 I CB 0.970 38.783 38.000 -0.311 0.000 1.237 221 I HN 0.548 nan 8.210 nan 0.000 0.460 222 F N 3.647 123.404 119.950 -0.322 0.000 2.438 222 F HA 0.222 4.749 4.527 -0.001 0.000 0.356 222 F C 1.537 177.204 175.800 -0.221 0.000 1.099 222 F CA -0.359 57.388 58.000 -0.423 0.000 1.185 222 F CB 1.111 39.513 39.000 -0.997 0.000 1.115 222 F HN 0.434 nan 8.300 nan 0.000 0.526 223 T N -1.885 112.721 114.554 0.087 0.000 3.182 223 T HA 0.190 4.538 4.350 -0.003 0.000 0.277 223 T C 1.732 176.591 174.700 0.266 0.000 1.013 223 T CA 0.131 62.328 62.100 0.162 0.000 0.900 223 T CB 0.243 69.170 68.868 0.098 0.000 1.098 223 T HN 0.704 nan 8.240 nan 0.000 0.543 224 G N 0.844 109.921 108.800 0.462 0.000 2.479 224 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.220 224 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.220 224 G C 0.399 175.374 174.900 0.124 0.000 1.115 224 G CA 0.427 45.780 45.100 0.421 0.000 0.757 224 G HN 0.635 nan 8.290 nan 0.000 0.560 225 H N -1.031 118.210 119.070 0.285 0.000 2.488 225 H HA 0.408 4.961 4.556 -0.004 0.000 0.347 225 H C 1.127 176.535 175.328 0.133 0.000 1.174 225 H CA 0.299 56.447 56.048 0.165 0.000 1.307 225 H CB 1.667 31.508 29.762 0.131 0.000 1.517 225 H HN 0.146 nan 8.280 nan 0.000 0.554 226 S N 0.234 116.061 115.700 0.211 0.000 2.559 226 S HA 0.571 5.039 4.470 -0.003 0.000 0.226 226 S C 0.437 175.039 174.600 0.003 0.000 1.000 226 S CA 0.038 58.341 58.200 0.171 0.000 0.948 226 S CB 0.564 63.840 63.200 0.126 0.000 0.870 226 S HN 0.669 nan 8.310 nan 0.000 0.497 227 A N 0.621 123.271 122.820 -0.284 0.000 2.524 227 A HA 0.748 5.066 4.320 -0.003 0.000 0.289 227 A C -0.708 176.435 177.584 -0.734 0.000 1.248 227 A CA -0.711 50.926 52.037 -0.667 0.000 0.712 227 A CB 0.464 19.330 19.000 -0.223 0.000 1.312 227 A HN 0.329 nan 8.150 nan 0.000 0.441 228 V N 1.295 120.928 119.914 -0.468 0.000 2.452 228 V HA 0.139 4.257 4.120 -0.003 0.000 0.286 228 V C 0.566 176.561 176.094 -0.164 0.000 0.995 228 V CA 0.529 62.715 62.300 -0.191 0.000 1.116 228 V CB 0.496 32.291 31.823 -0.047 0.000 0.954 228 V HN 0.820 nan 8.190 nan 0.000 0.473 229 V N 6.457 126.288 119.914 -0.138 0.000 2.455 229 V HA 0.253 4.371 4.120 -0.003 0.000 0.273 229 V C 1.217 177.262 176.094 -0.082 0.000 1.045 229 V CA 0.037 62.218 62.300 -0.198 0.000 0.976 229 V CB 1.209 32.922 31.823 -0.183 0.000 0.993 229 V HN 0.942 nan 8.190 nan 0.000 0.475 230 E N 4.067 124.217 120.200 -0.083 0.000 2.140 230 E HA 0.118 4.466 4.350 -0.003 0.000 0.191 230 E C -0.031 176.587 176.600 0.030 0.000 0.973 230 E CA 0.622 57.016 56.400 -0.009 0.000 0.829 230 E CB 0.451 30.137 29.700 -0.023 0.000 0.781 230 E HN 0.882 nan 8.360 nan 0.000 0.466 231 D N -0.874 119.533 120.400 0.013 0.000 2.602 231 D HA 0.355 4.993 4.640 -0.003 0.000 0.236 231 D C -1.736 174.595 176.300 0.053 0.000 1.209 231 D CA -0.685 53.341 54.000 0.044 0.000 0.831 231 D CB 2.501 43.327 40.800 0.042 0.000 1.478 231 D HN -0.176 nan 8.370 nan 0.000 0.438 232 V N 0.679 120.627 119.914 0.057 0.000 2.971 232 V HA 0.945 5.063 4.120 -0.003 0.000 0.309 232 V C -1.650 174.488 176.094 0.074 0.000 1.130 232 V CA -0.179 62.152 62.300 0.052 0.000 0.964 232 V CB 1.668 33.448 31.823 -0.072 0.000 1.029 232 V HN 0.863 nan 8.190 nan 0.000 0.427 233 A N 4.734 127.647 122.820 0.154 0.000 2.517 233 A HA 0.724 5.042 4.320 -0.003 0.000 0.297 233 A C -1.527 176.219 177.584 0.269 0.000 1.050 233 A CA -0.586 51.607 52.037 0.259 0.000 0.694 233 A CB 0.915 20.182 19.000 0.445 0.000 1.277 233 A HN 0.880 nan 8.150 nan 0.000 0.400 234 W N 1.686 123.096 121.300 0.185 0.000 2.150 234 W HA 0.312 4.970 4.660 -0.003 0.000 0.341 234 W C 1.082 177.478 176.519 -0.206 0.000 1.276 234 W CA 0.513 57.907 57.345 0.081 0.000 1.238 234 W CB 0.463 29.951 29.460 0.047 0.000 1.128 234 W HN 0.682 nan 8.180 nan 0.000 0.581 235 H N 2.962 121.937 119.070 -0.158 0.000 2.732 235 H HA 0.067 4.621 4.556 -0.003 0.000 0.351 235 H C 0.873 176.053 175.328 -0.247 0.000 1.090 235 H CA 0.471 56.137 56.048 -0.636 0.000 1.431 235 H CB 1.015 30.511 29.762 -0.442 0.000 1.447 235 H HN 0.469 nan 8.280 nan 0.000 0.582 236 L N 4.653 125.548 121.223 -0.546 0.000 2.552 236 L HA -0.058 4.280 4.340 -0.003 0.000 0.227 236 L C 1.420 178.168 176.870 -0.203 0.000 1.146 236 L CA 0.468 55.144 54.840 -0.274 0.000 0.858 236 L CB 0.151 42.046 42.059 -0.274 0.000 0.969 236 L HN 0.572 nan 8.230 nan 0.000 0.451 237 L N -2.605 118.555 121.223 -0.105 0.000 2.713 237 L HA 0.195 4.533 4.340 -0.003 0.000 0.223 237 L C 0.309 177.109 176.870 -0.117 0.000 1.040 237 L CA -0.121 54.628 54.840 -0.152 0.000 0.894 237 L CB 0.409 42.274 42.059 -0.324 0.000 1.361 237 L HN 0.108 nan 8.230 nan 0.000 0.490 238 H N 1.526 120.693 119.070 0.162 0.000 2.640 238 H HA 0.143 4.697 4.556 -0.003 0.000 0.297 238 H C 0.307 175.640 175.328 0.007 0.000 1.073 238 H CA -0.326 55.696 56.048 -0.044 0.000 1.305 238 H CB 0.757 30.374 29.762 -0.241 0.000 1.404 238 H HN 0.345 nan 8.280 nan 0.000 0.459 239 E N 0.702 120.950 120.200 0.080 0.000 2.515 239 E HA -0.056 4.292 4.350 -0.003 0.000 0.201 239 E C 0.257 176.880 176.600 0.038 0.000 1.071 239 E CA 0.525 56.905 56.400 -0.034 0.000 0.880 239 E CB 0.216 29.843 29.700 -0.122 0.000 0.828 239 E HN 0.174 nan 8.360 nan 0.000 0.540 240 S N 0.024 115.827 115.700 0.171 0.000 2.578 240 S HA 0.243 4.711 4.470 -0.003 0.000 0.228 240 S C 0.318 175.135 174.600 0.362 0.000 1.022 240 S CA -0.429 57.933 58.200 0.269 0.000 0.967 240 S CB 0.434 63.714 63.200 0.132 0.000 0.914 240 S HN 0.114 nan 8.310 nan 0.000 0.515 241 L N 2.588 123.994 121.223 0.305 0.000 2.322 241 L HA 0.669 5.007 4.340 -0.003 0.000 0.279 241 L C -0.725 176.334 176.870 0.316 0.000 1.036 241 L CA -0.891 54.055 54.840 0.177 0.000 0.807 241 L CB 1.214 43.277 42.059 0.006 0.000 1.226 241 L HN 0.299 nan 8.230 nan 0.000 0.433 242 F N 0.108 120.089 119.950 0.052 0.000 2.654 242 F HA 0.841 5.365 4.527 -0.005 0.000 0.308 242 F C -0.299 175.603 175.800 0.171 0.000 1.108 242 F CA -0.849 57.131 58.000 -0.032 0.000 0.957 242 F CB 1.291 39.959 39.000 -0.554 0.000 1.309 242 F HN 0.392 nan 8.300 nan 0.000 0.446 243 G N 0.778 109.901 108.800 0.539 0.000 2.400 243 G HA2 0.602 4.560 3.960 -0.003 0.000 0.333 243 G HA3 0.602 4.560 3.960 -0.003 0.000 0.333 243 G C -1.442 173.701 174.900 0.406 0.000 1.143 243 G CA -0.585 44.771 45.100 0.427 0.000 0.914 243 G HN 1.122 nan 8.290 nan 0.000 0.480 244 S N -0.940 114.978 115.700 0.364 0.000 2.599 244 S HA 0.819 5.287 4.470 -0.003 0.000 0.287 244 S C -1.234 173.528 174.600 0.270 0.000 1.105 244 S CA -0.857 57.568 58.200 0.375 0.000 0.899 244 S CB 2.352 65.928 63.200 0.627 0.000 1.100 244 S HN 0.829 nan 8.310 nan 0.000 0.482 245 V N 0.681 120.652 119.914 0.095 0.000 2.777 245 V HA 0.860 4.978 4.120 -0.003 0.000 0.306 245 V C -0.192 175.771 176.094 -0.218 0.000 1.112 245 V CA 0.129 62.419 62.300 -0.016 0.000 0.917 245 V CB 1.508 33.336 31.823 0.008 0.000 1.018 245 V HN 1.478 nan 8.190 nan 0.000 0.426 246 A N 3.056 125.716 122.820 -0.267 0.000 2.524 246 A HA 0.758 5.076 4.320 -0.003 0.000 0.289 246 A C -0.080 177.424 177.584 -0.134 0.000 1.248 246 A CA -0.340 51.505 52.037 -0.320 0.000 0.712 246 A CB 1.259 19.857 19.000 -0.670 0.000 1.312 246 A HN 0.630 nan 8.150 nan 0.000 0.441 247 D N 0.368 120.695 120.400 -0.122 0.000 2.349 247 D HA 0.017 4.655 4.640 -0.003 0.000 0.224 247 D C 0.430 176.711 176.300 -0.032 0.000 1.029 247 D CA 1.106 55.065 54.000 -0.069 0.000 0.879 247 D CB 0.018 40.777 40.800 -0.069 0.000 0.906 247 D HN 0.592 nan 8.370 nan 0.000 0.528 248 D N -0.002 120.394 120.400 -0.008 0.000 2.349 248 D HA -0.096 4.542 4.640 -0.003 0.000 0.224 248 D C 0.385 176.713 176.300 0.047 0.000 1.029 248 D CA 0.150 54.171 54.000 0.036 0.000 0.879 248 D CB -0.229 40.622 40.800 0.085 0.000 0.906 248 D HN 0.066 nan 8.370 nan 0.000 0.528 249 Q N -2.133 117.691 119.800 0.040 0.000 2.466 249 Q HA -0.199 4.139 4.340 -0.003 0.000 0.248 249 Q C -0.664 175.374 176.000 0.063 0.000 0.791 249 Q CA 0.854 56.692 55.803 0.060 0.000 1.225 249 Q CB -1.681 27.091 28.738 0.057 0.000 1.418 249 Q HN 0.218 nan 8.270 nan 0.000 0.662 250 K N 0.725 121.171 120.400 0.077 0.000 2.244 250 K HA 0.603 4.921 4.320 -0.003 0.000 0.260 250 K C -0.556 176.093 176.600 0.081 0.000 0.951 250 K CA -0.557 55.764 56.287 0.057 0.000 0.826 250 K CB 1.630 34.169 32.500 0.065 0.000 1.108 250 K HN 0.133 nan 8.250 nan 0.000 0.433 254 W N 4.138 124.997 121.300 -0.736 0.000 2.655 254 W HA 0.651 5.309 4.660 -0.005 0.000 0.358 254 W C -0.299 175.855 176.519 -0.608 0.000 1.100 254 W CA -0.192 56.660 57.345 -0.821 0.000 1.195 254 W CB 0.784 29.365 29.460 -1.465 0.000 1.403 254 W HN 0.224 nan 8.180 nan 0.000 0.589 255 D N -0.321 120.044 120.400 -0.058 0.000 2.757 255 D HA 0.177 4.815 4.640 -0.003 0.000 0.249 255 D C 0.872 177.300 176.300 0.214 0.000 1.168 255 D CA -0.279 53.744 54.000 0.039 0.000 0.870 255 D CB 2.020 42.811 40.800 -0.015 0.000 1.411 255 D HN 0.454 nan 8.370 nan 0.000 0.525 256 T N 0.973 115.703 114.554 0.293 0.000 2.942 256 T HA -0.115 4.233 4.350 -0.003 0.000 0.265 256 T C 1.559 176.402 174.700 0.239 0.000 1.062 256 T CA 0.534 62.861 62.100 0.379 0.000 1.139 256 T CB -0.023 69.111 68.868 0.442 0.000 0.883 256 T HN 0.499 nan 8.240 nan 0.000 0.468 257 R N 1.556 122.152 120.500 0.159 0.000 2.307 257 R HA 0.207 4.545 4.340 -0.003 0.000 0.199 257 R C 1.146 177.495 176.300 0.081 0.000 1.000 257 R CA 0.241 56.401 56.100 0.100 0.000 1.023 257 R CB -0.351 29.987 30.300 0.063 0.000 0.908 257 R HN 0.335 nan 8.270 nan 0.000 0.473 258 S N 1.690 117.450 115.700 0.100 0.000 2.499 258 S HA 0.110 4.578 4.470 -0.003 0.000 0.275 258 S C 0.100 174.756 174.600 0.093 0.000 1.257 258 S CA -0.697 57.551 58.200 0.080 0.000 1.050 258 S CB 0.600 63.845 63.200 0.075 0.000 0.937 258 S HN 0.249 nan 8.310 nan 0.000 0.490 259 N N 3.926 122.659 118.700 0.055 0.000 3.091 259 N HA 0.103 4.841 4.740 -0.003 0.000 0.301 259 N C -0.665 174.864 175.510 0.033 0.000 1.325 259 N CA 0.176 53.248 53.050 0.036 0.000 1.143 259 N CB 0.439 38.937 38.487 0.018 0.000 1.450 259 N HN 0.585 nan 8.380 nan 0.000 0.542 260 T N -0.822 113.772 114.554 0.067 0.000 3.293 260 T HA 0.145 4.493 4.350 -0.003 0.000 0.320 260 T C 0.142 174.933 174.700 0.151 0.000 0.995 260 T CA -0.599 61.546 62.100 0.075 0.000 1.041 260 T CB 0.435 69.345 68.868 0.070 0.000 1.058 260 T HN 0.191 nan 8.240 nan 0.000 0.453 261 T N 1.091 115.678 114.554 0.054 0.000 3.258 261 T HA 0.360 4.708 4.350 -0.003 0.000 0.259 261 T C 1.016 175.810 174.700 0.157 0.000 0.963 261 T CA 0.147 62.246 62.100 -0.001 0.000 0.919 261 T CB -0.383 68.216 68.868 -0.449 0.000 1.110 261 T HN 0.603 nan 8.240 nan 0.000 0.550 262 S N -1.043 114.841 115.700 0.305 0.000 2.800 262 S HA 0.362 4.830 4.470 -0.003 0.000 0.266 262 S C -0.095 174.660 174.600 0.259 0.000 1.029 262 S CA -0.690 57.682 58.200 0.285 0.000 1.302 262 S CB 0.172 63.449 63.200 0.128 0.000 1.212 262 S HN 0.367 nan 8.310 nan 0.000 0.683 263 K N 2.754 123.293 120.400 0.233 0.000 2.652 263 K HA 0.475 4.793 4.320 -0.003 0.000 0.249 263 K C -3.176 173.283 176.600 -0.235 0.000 0.986 263 K CA -1.604 54.659 56.287 -0.041 0.000 0.867 263 K CB 2.255 34.739 32.500 -0.027 0.000 1.201 263 K HN 0.100 nan 8.250 nan 0.000 0.450 264 P HA 0.163 nan 4.420 nan 0.000 0.276 264 P C 0.103 177.064 177.300 -0.565 0.000 1.252 264 P CA -0.366 62.105 63.100 -1.048 0.000 0.802 264 P CB 1.461 32.107 31.700 -1.756 0.000 1.035 265 S N -0.333 115.041 115.700 -0.543 0.000 2.383 265 S HA -0.095 4.373 4.470 -0.003 0.000 0.229 265 S C 0.650 174.941 174.600 -0.515 0.000 1.030 265 S CA 1.285 59.168 58.200 -0.527 0.000 1.002 265 S CB -0.570 62.222 63.200 -0.679 0.000 0.829 265 S HN 0.585 nan 8.310 nan 0.000 0.467 266 H N -1.311 117.571 119.070 -0.314 0.000 2.821 266 H HA 0.650 5.204 4.556 -0.003 0.000 0.373 266 H C -0.911 174.215 175.328 -0.337 0.000 1.165 266 H CA -0.957 54.934 56.048 -0.262 0.000 1.154 266 H CB 1.301 30.948 29.762 -0.191 0.000 1.765 266 H HN 0.109 nan 8.280 nan 0.000 0.549 267 L N 1.882 123.026 121.223 -0.133 0.000 2.439 267 L HA 0.563 4.901 4.340 -0.003 0.000 0.270 267 L C -1.472 175.297 176.870 -0.168 0.000 0.972 267 L CA -0.741 53.980 54.840 -0.199 0.000 0.836 267 L CB 1.308 43.249 42.059 -0.196 0.000 1.255 267 L HN 0.348 nan 8.230 nan 0.000 0.404 268 V N 2.455 122.242 119.914 -0.211 0.000 2.588 268 V HA 0.342 4.460 4.120 -0.003 0.000 0.304 268 V C -0.711 175.273 176.094 -0.183 0.000 1.042 268 V CA -0.672 61.484 62.300 -0.241 0.000 0.877 268 V CB 1.804 33.336 31.823 -0.484 0.000 0.996 268 V HN 0.628 nan 8.190 nan 0.000 0.425 269 D N 2.961 123.301 120.400 -0.101 0.000 2.517 269 D HA 0.456 5.094 4.640 -0.003 0.000 0.220 269 D C 0.924 177.218 176.300 -0.010 0.000 1.158 269 D CA 0.355 54.332 54.000 -0.039 0.000 0.992 269 D CB 1.356 42.152 40.800 -0.006 0.000 1.058 269 D HN 0.674 nan 8.370 nan 0.000 0.516 270 A N 3.358 126.144 122.820 -0.057 0.000 1.897 270 A HA -0.024 4.294 4.320 -0.003 0.000 0.215 270 A C 0.472 177.964 177.584 -0.154 0.000 1.181 270 A CA 1.157 53.177 52.037 -0.029 0.000 0.620 270 A CB -0.058 18.871 19.000 -0.118 0.000 0.821 270 A HN 0.633 nan 8.150 nan 0.000 0.443 271 H N -3.701 115.445 119.070 0.126 0.000 2.985 271 H HA 0.367 4.921 4.556 -0.004 0.000 0.360 271 H C 1.008 176.361 175.328 0.042 0.000 1.221 271 H CA 0.069 56.167 56.048 0.084 0.000 1.121 271 H CB 1.416 31.214 29.762 0.059 0.000 1.854 271 H HN 0.094 nan 8.280 nan 0.000 0.551 272 T N -1.659 113.001 114.554 0.177 0.000 3.085 272 T HA 0.437 4.785 4.350 -0.003 0.000 0.263 272 T C 0.759 175.497 174.700 0.064 0.000 1.127 272 T CA 0.584 62.737 62.100 0.089 0.000 1.103 272 T CB 0.055 68.960 68.868 0.062 0.000 0.921 272 T HN 0.533 nan 8.240 nan 0.000 0.510 273 A N 1.441 124.303 122.820 0.069 0.000 2.475 273 A HA 0.645 4.963 4.320 -0.003 0.000 0.281 273 A C -0.547 177.037 177.584 0.000 0.000 1.263 273 A CA -1.058 50.986 52.037 0.012 0.000 0.776 273 A CB 0.837 19.818 19.000 -0.032 0.000 1.347 273 A HN 0.407 nan 8.150 nan 0.000 0.443 274 E N 0.631 120.804 120.200 -0.045 0.000 2.413 274 E HA 0.284 4.632 4.350 -0.003 0.000 0.263 274 E C -0.756 175.779 176.600 -0.108 0.000 1.015 274 E CA -0.108 56.255 56.400 -0.061 0.000 0.916 274 E CB 0.289 29.945 29.700 -0.073 0.000 0.947 274 E HN 0.263 nan 8.360 nan 0.000 0.440 275 V N 3.140 123.013 119.914 -0.068 0.000 2.407 275 V HA 0.091 4.209 4.120 -0.003 0.000 0.278 275 V C 0.735 176.759 176.094 -0.117 0.000 1.037 275 V CA -0.750 61.507 62.300 -0.072 0.000 0.900 275 V CB 0.990 32.844 31.823 0.051 0.000 0.983 275 V HN 0.610 nan 8.190 nan 0.000 0.459 276 N N 2.074 120.666 118.700 -0.179 0.000 2.407 276 N HA 0.147 4.885 4.740 -0.003 0.000 0.182 276 N C 0.202 175.670 175.510 -0.070 0.000 1.079 276 N CA 0.705 53.650 53.050 -0.175 0.000 0.882 276 N CB 0.764 38.986 38.487 -0.441 0.000 1.106 276 N HN 0.848 nan 8.380 nan 0.000 0.461 277 C N -0.117 119.145 119.300 -0.063 0.000 3.288 277 C HA 0.848 5.306 4.460 -0.003 0.000 0.318 277 C C -0.914 174.070 174.990 -0.011 0.000 1.356 277 C CA -1.582 57.419 59.018 -0.027 0.000 1.359 277 C CB 0.791 28.507 27.740 -0.039 0.000 1.688 277 C HN 0.230 nan 8.230 nan 0.000 0.467 278 L N -0.306 120.911 121.223 -0.010 0.000 2.465 278 L HA 0.949 5.287 4.340 -0.003 0.000 0.257 278 L C -0.787 176.077 176.870 -0.010 0.000 0.988 278 L CA -0.227 54.606 54.840 -0.012 0.000 0.827 278 L CB 1.958 43.995 42.059 -0.037 0.000 1.397 278 L HN 0.970 nan 8.230 nan 0.000 0.410 279 S N 1.395 117.105 115.700 0.017 0.000 2.668 279 S HA 0.672 5.140 4.470 -0.003 0.000 0.277 279 S C -1.187 173.624 174.600 0.352 0.000 1.170 279 S CA -0.398 57.915 58.200 0.190 0.000 0.994 279 S CB 0.709 64.007 63.200 0.164 0.000 1.051 279 S HN 0.503 nan 8.310 nan 0.000 0.484 280 F N 3.746 123.890 119.950 0.323 0.000 2.399 280 F HA 0.366 4.891 4.527 -0.004 0.000 0.342 280 F C 1.239 176.949 175.800 -0.151 0.000 1.106 280 F CA -0.412 57.658 58.000 0.117 0.000 1.196 280 F CB 0.677 39.641 39.000 -0.059 0.000 1.163 280 F HN 0.524 nan 8.300 nan 0.000 0.547 281 N N 5.157 123.588 118.700 -0.449 0.000 2.475 281 N HA 0.068 4.806 4.740 -0.003 0.000 0.267 281 N C -1.680 173.569 175.510 -0.435 0.000 1.169 281 N CA -1.448 51.002 53.050 -1.000 0.000 0.947 281 N CB 1.270 39.011 38.487 -1.243 0.000 1.061 281 N HN 0.234 nan 8.380 nan 0.000 0.466 282 P HA -0.079 nan 4.420 nan 0.000 0.230 282 P C 0.182 177.145 177.300 -0.560 0.000 1.158 282 P CA 1.257 64.114 63.100 -0.404 0.000 0.769 282 P CB 0.132 31.567 31.700 -0.441 0.000 0.807 283 Y N -1.041 119.116 120.300 -0.238 0.000 2.609 283 Y HA 0.219 4.767 4.550 -0.003 0.000 0.281 283 Y C 1.641 177.438 175.900 -0.172 0.000 1.132 283 Y CA 0.096 58.090 58.100 -0.177 0.000 1.264 283 Y CB -0.291 38.083 38.460 -0.144 0.000 1.325 283 Y HN -0.196 nan 8.280 nan 0.000 0.514 284 S N 1.531 117.200 115.700 -0.052 0.000 2.489 284 S HA 0.054 4.522 4.470 -0.003 0.000 0.277 284 S C 0.856 175.370 174.600 -0.143 0.000 1.230 284 S CA -0.558 57.606 58.200 -0.060 0.000 1.053 284 S CB 0.455 63.648 63.200 -0.012 0.000 0.955 284 S HN 0.528 nan 8.310 nan 0.000 0.488 285 E N 3.999 124.040 120.200 -0.264 0.000 2.511 285 E HA -0.005 4.343 4.350 -0.003 0.000 0.196 285 E C 0.265 176.725 176.600 -0.234 0.000 1.066 285 E CA 0.681 56.880 56.400 -0.334 0.000 0.871 285 E CB -0.108 29.263 29.700 -0.549 0.000 0.863 285 E HN 0.779 nan 8.360 nan 0.000 0.520 286 F N 1.415 121.484 119.950 0.197 0.000 2.557 286 F HA 0.262 4.787 4.527 -0.004 0.000 0.278 286 F C 1.417 177.355 175.800 0.230 0.000 1.051 286 F CA -0.919 57.217 58.000 0.226 0.000 1.357 286 F CB 0.329 39.420 39.000 0.152 0.000 1.104 286 F HN -0.059 nan 8.300 nan 0.000 0.654 287 I N 0.506 121.260 120.570 0.307 0.000 2.662 287 I HA 0.472 4.640 4.170 -0.003 0.000 0.291 287 I C -0.764 175.486 176.117 0.221 0.000 1.046 287 I CA -0.390 61.054 61.300 0.241 0.000 1.361 287 I CB 1.756 39.844 38.000 0.147 0.000 1.429 287 I HN 0.056 nan 8.210 nan 0.000 0.558 288 L N 4.512 125.936 121.223 0.334 0.000 2.506 288 L HA 0.800 5.138 4.340 -0.003 0.000 0.257 288 L C -0.991 176.189 176.870 0.516 0.000 0.964 288 L CA -0.605 54.414 54.840 0.299 0.000 0.836 288 L CB 2.001 44.116 42.059 0.094 0.000 1.384 288 L HN 0.977 nan 8.230 nan 0.000 0.410 289 A N 1.827 124.943 122.820 0.493 0.000 2.356 289 A HA 0.920 5.238 4.320 -0.003 0.000 0.323 289 A C -0.903 176.834 177.584 0.256 0.000 1.119 289 A CA -0.444 51.801 52.037 0.346 0.000 0.790 289 A CB 2.004 21.026 19.000 0.036 0.000 1.273 289 A HN 0.584 nan 8.150 nan 0.000 0.452 290 T N 0.342 115.071 114.554 0.292 0.000 2.971 290 T HA 0.623 4.971 4.350 -0.003 0.000 0.304 290 T C -0.109 174.720 174.700 0.215 0.000 1.038 290 T CA -0.032 62.247 62.100 0.298 0.000 1.007 290 T CB 1.712 70.906 68.868 0.543 0.000 1.055 290 T HN 1.202 nan 8.240 nan 0.000 0.451 291 G N 1.022 109.850 108.800 0.045 0.000 2.415 291 G HA2 0.637 4.595 3.960 -0.003 0.000 0.327 291 G HA3 0.637 4.595 3.960 -0.003 0.000 0.327 291 G C -0.721 174.012 174.900 -0.280 0.000 1.182 291 G CA -0.398 44.636 45.100 -0.109 0.000 0.924 291 G HN 0.692 nan 8.290 nan 0.000 0.470 292 S N -0.025 115.393 115.700 -0.471 0.000 2.704 292 S HA 0.647 5.115 4.470 -0.003 0.000 0.296 292 S C 1.187 175.534 174.600 -0.423 0.000 1.138 292 S CA 0.248 58.114 58.200 -0.557 0.000 0.875 292 S CB 1.584 64.140 63.200 -1.074 0.000 1.151 292 S HN 1.224 nan 8.310 nan 0.000 0.500 293 A N 0.762 123.376 122.820 -0.343 0.000 2.208 293 A HA 0.108 4.426 4.320 -0.003 0.000 0.209 293 A C 0.942 178.429 177.584 -0.162 0.000 1.161 293 A CA 1.217 53.097 52.037 -0.262 0.000 0.782 293 A CB -0.695 18.184 19.000 -0.202 0.000 0.816 293 A HN 0.832 nan 8.150 nan 0.000 0.477 294 D N -0.852 119.451 120.400 -0.161 0.000 2.319 294 D HA 0.030 4.668 4.640 -0.003 0.000 0.230 294 D C 0.372 176.640 176.300 -0.053 0.000 1.094 294 D CA 0.070 54.026 54.000 -0.074 0.000 0.856 294 D CB -0.528 40.263 40.800 -0.016 0.000 0.915 294 D HN 0.399 nan 8.370 nan 0.000 0.517 295 K N -1.090 119.261 120.400 -0.082 0.000 3.281 295 K HA -0.149 4.169 4.320 -0.003 0.000 0.295 295 K C -0.365 176.266 176.600 0.050 0.000 1.233 295 K CA 1.174 57.458 56.287 -0.004 0.000 0.866 295 K CB -2.666 29.862 32.500 0.047 0.000 1.265 295 K HN 0.593 nan 8.250 nan 0.000 0.482 296 T N -3.170 111.372 114.554 -0.019 0.000 2.906 296 T HA 0.662 5.010 4.350 -0.003 0.000 0.295 296 T C -0.142 174.570 174.700 0.020 0.000 1.061 296 T CA -0.931 61.191 62.100 0.036 0.000 1.000 296 T CB 2.589 71.489 68.868 0.053 0.000 1.103 296 T HN -0.062 nan 8.240 nan 0.000 0.486 297 V N 1.270 121.227 119.914 0.072 0.000 2.483 297 V HA 0.797 4.915 4.120 -0.003 0.000 0.295 297 V C 0.324 176.543 176.094 0.208 0.000 1.035 297 V CA -0.897 61.464 62.300 0.103 0.000 0.896 297 V CB 1.206 32.964 31.823 -0.109 0.000 0.986 297 V HN 1.315 nan 8.190 nan 0.000 0.447 298 A N 5.032 127.986 122.820 0.224 0.000 2.318 298 A HA 0.779 5.097 4.320 -0.003 0.000 0.324 298 A C -0.758 176.686 177.584 -0.235 0.000 1.170 298 A CA -0.543 51.428 52.037 -0.110 0.000 0.810 298 A CB 0.957 19.791 19.000 -0.276 0.000 1.198 298 A HN 0.836 nan 8.150 nan 0.000 0.484 299 L N 1.852 122.869 121.223 -0.343 0.000 2.312 299 L HA 0.552 4.890 4.340 -0.003 0.000 0.281 299 L C -1.277 175.293 176.870 -0.500 0.000 1.070 299 L CA -0.322 54.439 54.840 -0.131 0.000 0.805 299 L CB 0.918 43.035 42.059 0.097 0.000 1.174 299 L HN 0.868 nan 8.230 nan 0.000 0.434 300 W N 3.180 124.577 121.300 0.161 0.000 3.032 300 W HA 0.376 5.035 4.660 -0.002 0.000 0.335 300 W C -0.640 175.960 176.519 0.135 0.000 1.154 300 W CA -0.610 56.798 57.345 0.105 0.000 1.204 300 W CB 1.427 30.929 29.460 0.069 0.000 1.416 300 W HN 0.296 nan 8.180 nan 0.000 0.521 301 D N 2.112 122.723 120.400 0.353 0.000 2.362 301 D HA 0.278 4.916 4.640 -0.003 0.000 0.247 301 D C 0.624 177.078 176.300 0.257 0.000 1.050 301 D CA -0.364 53.800 54.000 0.272 0.000 0.839 301 D CB 2.237 43.129 40.800 0.153 0.000 1.283 301 D HN 0.435 nan 8.370 nan 0.000 0.477 302 L N 2.997 124.414 121.223 0.323 0.000 2.191 302 L HA -0.142 4.196 4.340 -0.003 0.000 0.212 302 L C 2.247 179.211 176.870 0.156 0.000 1.103 302 L CA 0.833 55.856 54.840 0.304 0.000 0.769 302 L CB -0.068 42.269 42.059 0.464 0.000 0.908 302 L HN 0.286 nan 8.230 nan 0.000 0.438 303 R N -0.018 120.519 120.500 0.062 0.000 2.073 303 R HA -0.083 4.255 4.340 -0.003 0.000 0.234 303 R C 1.091 177.355 176.300 -0.059 0.000 1.134 303 R CA 1.028 57.095 56.100 -0.055 0.000 0.952 303 R CB -0.225 29.965 30.300 -0.183 0.000 0.850 303 R HN 0.313 nan 8.270 nan 0.000 0.433 304 N N 0.199 118.882 118.700 -0.028 0.000 2.576 304 N HA 0.051 4.789 4.740 -0.003 0.000 0.269 304 N C -0.070 175.457 175.510 0.030 0.000 1.058 304 N CA -0.246 52.784 53.050 -0.033 0.000 0.860 304 N CB 0.924 39.395 38.487 -0.025 0.000 1.249 304 N HN -0.053 nan 8.380 nan 0.000 0.525 305 L N 3.239 124.448 121.223 -0.022 0.000 2.179 305 L HA -0.040 4.298 4.340 -0.003 0.000 0.208 305 L C 2.397 179.347 176.870 0.133 0.000 1.096 305 L CA 1.252 56.123 54.840 0.052 0.000 0.779 305 L CB -0.997 40.994 42.059 -0.113 0.000 0.922 305 L HN 0.670 nan 8.230 nan 0.000 0.443 306 K N 0.261 120.687 120.400 0.044 0.000 2.074 306 K HA -0.204 4.114 4.320 -0.003 0.000 0.209 306 K C 0.805 177.476 176.600 0.118 0.000 1.048 306 K CA 0.930 57.252 56.287 0.059 0.000 0.926 306 K CB -0.111 32.393 32.500 0.006 0.000 0.713 306 K HN 0.040 nan 8.250 nan 0.000 0.444 307 L N 2.450 123.730 121.223 0.096 0.000 2.315 307 L HA 0.111 4.449 4.340 -0.003 0.000 0.283 307 L C -0.493 176.398 176.870 0.035 0.000 1.089 307 L CA 0.180 55.050 54.840 0.050 0.000 0.833 307 L CB 0.783 42.848 42.059 0.011 0.000 1.170 307 L HN -0.040 nan 8.230 nan 0.000 0.442 308 K N 4.410 124.746 120.400 -0.107 0.000 2.278 308 K HA 0.085 4.403 4.320 -0.003 0.000 0.289 308 K C 0.796 177.178 176.600 -0.364 0.000 1.080 308 K CA -0.473 55.507 56.287 -0.511 0.000 0.934 308 K CB 0.562 32.694 32.500 -0.614 0.000 1.093 308 K HN 0.680 nan 8.250 nan 0.000 0.459 309 L N 3.112 124.146 121.223 -0.315 0.000 1.990 309 L HA -0.151 4.187 4.340 -0.003 0.000 0.213 309 L C 0.964 177.756 176.870 -0.129 0.000 1.072 309 L CA 1.800 56.547 54.840 -0.155 0.000 0.755 309 L CB -0.769 41.247 42.059 -0.072 0.000 0.889 309 L HN 0.756 nan 8.230 nan 0.000 0.432 310 H N -3.111 115.734 119.070 -0.374 0.000 3.017 310 H HA 0.488 5.042 4.556 -0.003 0.000 0.346 310 H C -1.314 173.702 175.328 -0.519 0.000 1.286 310 H CA -0.945 54.841 56.048 -0.437 0.000 1.120 310 H CB 1.458 30.912 29.762 -0.514 0.000 1.860 310 H HN -0.204 nan 8.280 nan 0.000 0.542 311 T N 3.573 117.338 114.554 -1.316 0.000 2.890 311 T HA 0.336 4.684 4.350 -0.003 0.000 0.295 311 T C -1.122 172.947 174.700 -1.052 0.000 0.993 311 T CA -0.472 61.102 62.100 -0.875 0.000 0.979 311 T CB -0.111 68.468 68.868 -0.481 0.000 0.967 311 T HN 0.282 nan 8.240 nan 0.000 0.441 312 F N 2.717 122.320 119.950 -0.579 0.000 2.413 312 F HA 0.369 4.894 4.527 -0.004 0.000 0.359 312 F C 1.111 176.701 175.800 -0.350 0.000 1.122 312 F CA -0.704 56.890 58.000 -0.677 0.000 1.160 312 F CB 0.592 38.730 39.000 -1.436 0.000 1.146 312 F HN 0.414 nan 8.300 nan 0.000 0.514 313 E N 1.657 121.876 120.200 0.032 0.000 2.183 313 E HA 0.644 4.992 4.350 -0.003 0.000 0.271 313 E C -0.078 176.733 176.600 0.352 0.000 0.919 313 E CA -0.461 56.036 56.400 0.161 0.000 0.781 313 E CB 1.875 31.615 29.700 0.067 0.000 1.140 313 E HN 0.674 nan 8.360 nan 0.000 0.402 314 S N 0.121 116.004 115.700 0.305 0.000 1.660 314 S HA -0.071 4.397 4.470 -0.003 0.000 0.105 314 S C -0.439 174.230 174.600 0.116 0.000 0.494 314 S CA -0.349 57.974 58.200 0.205 0.000 1.581 314 S CB -0.400 62.928 63.200 0.213 0.000 0.827 314 S HN 0.627 nan 8.310 nan 0.000 0.258 315 H N 2.404 121.606 119.070 0.221 0.000 2.928 315 H HA 0.206 4.760 4.556 -0.003 0.000 0.338 315 H C 0.939 176.315 175.328 0.080 0.000 1.047 315 H CA 0.830 56.960 56.048 0.137 0.000 1.435 315 H CB 0.549 30.403 29.762 0.152 0.000 1.428 315 H HN 0.164 nan 8.280 nan 0.000 0.590 316 K N 1.728 122.242 120.400 0.190 0.000 2.374 316 K HA 0.068 4.386 4.320 -0.003 0.000 0.196 316 K C -0.129 176.522 176.600 0.084 0.000 1.023 316 K CA 0.212 56.562 56.287 0.104 0.000 1.103 316 K CB 0.664 33.203 32.500 0.066 0.000 0.848 316 K HN 0.553 nan 8.250 nan 0.000 0.528 317 D N 0.100 120.558 120.400 0.097 0.000 2.838 317 D HA 0.101 4.739 4.640 -0.003 0.000 0.334 317 D C -1.129 175.170 176.300 -0.002 0.000 1.315 317 D CA -0.561 53.467 54.000 0.047 0.000 0.917 317 D CB 1.131 41.963 40.800 0.053 0.000 1.435 317 D HN -0.113 nan 8.370 nan 0.000 0.517 318 E N 0.279 120.460 120.200 -0.032 0.000 2.467 318 E HA 0.149 4.497 4.350 -0.003 0.000 0.264 318 E C -0.207 176.267 176.600 -0.210 0.000 1.020 318 E CA 0.503 56.808 56.400 -0.157 0.000 0.945 318 E CB 0.713 30.313 29.700 -0.166 0.000 0.942 318 E HN 0.215 nan 8.360 nan 0.000 0.449 319 I N 2.848 123.194 120.570 -0.374 0.000 2.378 319 I HA 0.126 4.294 4.170 -0.003 0.000 0.291 319 I C 0.019 175.887 176.117 -0.415 0.000 0.992 319 I CA -0.205 60.889 61.300 -0.343 0.000 1.154 319 I CB 0.768 38.575 38.000 -0.322 0.000 1.315 319 I HN 0.573 nan 8.210 nan 0.000 0.448 320 F N 2.847 122.735 119.950 -0.104 0.000 2.752 320 F HA 0.240 4.765 4.527 -0.004 0.000 0.310 320 F C 0.684 176.458 175.800 -0.043 0.000 1.097 320 F CA -0.171 57.778 58.000 -0.085 0.000 1.238 320 F CB 0.678 39.616 39.000 -0.104 0.000 1.061 320 F HN 0.365 nan 8.300 nan 0.000 0.591 321 Q N 0.698 120.602 119.800 0.173 0.000 2.315 321 Q HA 0.621 4.959 4.340 -0.003 0.000 0.273 321 Q C -1.738 174.385 176.000 0.206 0.000 1.053 321 Q CA -0.595 55.298 55.803 0.150 0.000 0.817 321 Q CB 2.598 31.476 28.738 0.234 0.000 1.326 321 Q HN -0.100 nan 8.270 nan 0.000 0.423 322 V N 4.986 124.885 119.914 -0.025 0.000 2.733 322 V HA 0.656 4.774 4.120 -0.003 0.000 0.306 322 V C -1.911 174.053 176.094 -0.216 0.000 1.084 322 V CA -0.268 62.053 62.300 0.035 0.000 0.905 322 V CB 2.022 33.819 31.823 -0.043 0.000 1.010 322 V HN 0.921 nan 8.190 nan 0.000 0.424 323 H N 4.093 123.329 119.070 0.278 0.000 2.947 323 H HA 0.315 4.869 4.556 -0.003 0.000 0.354 323 H C -1.319 174.218 175.328 0.348 0.000 1.085 323 H CA -0.398 55.827 56.048 0.295 0.000 1.253 323 H CB 1.456 31.387 29.762 0.282 0.000 1.757 323 H HN 0.722 nan 8.280 nan 0.000 0.523 324 W N 1.305 122.803 121.300 0.329 0.000 2.184 324 W HA 0.221 4.879 4.660 -0.004 0.000 0.338 324 W C 1.064 177.320 176.519 -0.438 0.000 1.257 324 W CA -0.118 57.256 57.345 0.049 0.000 1.243 324 W CB 0.669 30.151 29.460 0.037 0.000 1.122 324 W HN 0.378 nan 8.180 nan 0.000 0.585 325 S N 3.397 118.752 115.700 -0.574 0.000 2.533 325 S HA 0.120 4.588 4.470 -0.003 0.000 0.282 325 S C -1.140 173.168 174.600 -0.488 0.000 1.304 325 S CA -1.143 56.301 58.200 -1.260 0.000 1.063 325 S CB 0.621 63.070 63.200 -1.251 0.000 0.881 325 S HN 0.303 nan 8.310 nan 0.000 0.493 326 P HA 0.168 nan 4.420 nan 0.000 0.253 326 P C -0.179 176.891 177.300 -0.385 0.000 1.260 326 P CA 0.539 63.434 63.100 -0.342 0.000 0.800 326 P CB -0.047 31.418 31.700 -0.390 0.000 1.162 327 H N -1.402 117.595 119.070 -0.121 0.000 2.735 327 H HA 0.245 4.800 4.556 -0.003 0.000 0.250 327 H C 0.160 175.359 175.328 -0.216 0.000 0.948 327 H CA -0.011 55.974 56.048 -0.105 0.000 1.137 327 H CB 0.255 29.891 29.762 -0.211 0.000 1.440 327 H HN 0.079 nan 8.280 nan 0.000 0.444 328 N N 2.134 120.699 118.700 -0.225 0.000 2.443 328 N HA 0.035 4.773 4.740 -0.003 0.000 0.269 328 N C 0.268 175.641 175.510 -0.228 0.000 0.985 328 N CA -0.299 52.597 53.050 -0.256 0.000 0.921 328 N CB 1.755 40.119 38.487 -0.205 0.000 1.195 328 N HN 0.286 nan 8.380 nan 0.000 0.492 329 E N 0.479 120.462 120.200 -0.363 0.000 2.265 329 E HA -0.174 4.174 4.350 -0.003 0.000 0.196 329 E C 0.940 177.561 176.600 0.034 0.000 0.996 329 E CA 1.213 57.490 56.400 -0.205 0.000 0.832 329 E CB -0.320 29.170 29.700 -0.349 0.000 0.756 329 E HN 0.646 nan 8.360 nan 0.000 0.491 330 T N -1.102 113.495 114.554 0.073 0.000 3.122 330 T HA 0.254 4.602 4.350 -0.003 0.000 0.250 330 T C 0.629 175.503 174.700 0.289 0.000 1.067 330 T CA -0.455 61.771 62.100 0.210 0.000 0.966 330 T CB -0.045 68.920 68.868 0.162 0.000 1.002 330 T HN -0.078 nan 8.240 nan 0.000 0.542 331 I N 2.008 122.711 120.570 0.221 0.000 2.377 331 I HA 0.531 4.698 4.170 -0.003 0.000 0.293 331 I C -0.337 175.885 176.117 0.176 0.000 0.987 331 I CA -1.575 59.819 61.300 0.157 0.000 1.185 331 I CB 1.501 39.421 38.000 -0.132 0.000 1.341 331 I HN 0.292 nan 8.210 nan 0.000 0.455 332 L N 4.960 126.296 121.223 0.188 0.000 2.401 332 L HA 0.830 5.168 4.340 -0.003 0.000 0.266 332 L C -0.818 176.279 176.870 0.379 0.000 0.991 332 L CA -0.503 54.349 54.840 0.019 0.000 0.818 332 L CB 2.309 44.090 42.059 -0.464 0.000 1.321 332 L HN 0.743 nan 8.230 nan 0.000 0.413 333 A N 2.159 125.271 122.820 0.487 0.000 2.401 333 A HA 0.866 5.184 4.320 -0.003 0.000 0.310 333 A C -0.941 176.930 177.584 0.477 0.000 1.075 333 A CA -0.376 51.947 52.037 0.476 0.000 0.746 333 A CB 1.953 21.197 19.000 0.408 0.000 1.277 333 A HN 0.668 nan 8.150 nan 0.000 0.425 334 S N 0.372 116.291 115.700 0.365 0.000 2.536 334 S HA 0.841 5.309 4.470 -0.003 0.000 0.271 334 S C -0.530 174.258 174.600 0.314 0.000 1.134 334 S CA 0.021 58.475 58.200 0.424 0.000 0.897 334 S CB 1.405 64.906 63.200 0.502 0.000 1.094 334 S HN 1.974 nan 8.310 nan 0.000 0.473 335 S N 1.120 116.974 115.700 0.256 0.000 2.632 335 S HA 1.037 5.505 4.470 -0.003 0.000 0.289 335 S C 0.118 174.745 174.600 0.045 0.000 1.115 335 S CA -0.346 57.957 58.200 0.171 0.000 0.889 335 S CB 1.406 64.737 63.200 0.217 0.000 1.116 335 S HN 1.841 nan 8.310 nan 0.000 0.486 336 G N -0.006 108.818 108.800 0.040 0.000 2.588 336 G HA2 0.439 4.397 3.960 -0.003 0.000 0.281 336 G HA3 0.439 4.397 3.960 -0.003 0.000 0.281 336 G C 0.046 175.008 174.900 0.103 0.000 1.223 336 G CA 0.066 45.207 45.100 0.068 0.000 0.871 336 G HN 0.656 nan 8.290 nan 0.000 0.492 337 T N 1.219 115.851 114.554 0.130 0.000 3.023 337 T HA 0.028 4.376 4.350 -0.003 0.000 0.266 337 T C 1.636 176.371 174.700 0.059 0.000 1.093 337 T CA 1.596 63.752 62.100 0.093 0.000 1.129 337 T CB -0.195 68.747 68.868 0.124 0.000 0.899 337 T HN 0.625 nan 8.240 nan 0.000 0.491 338 D N 1.619 122.067 120.400 0.079 0.000 2.371 338 D HA -0.095 4.543 4.640 -0.003 0.000 0.234 338 D C 0.747 177.079 176.300 0.054 0.000 1.049 338 D CA 0.015 54.061 54.000 0.077 0.000 0.907 338 D CB -0.494 40.382 40.800 0.127 0.000 0.891 338 D HN 0.334 nan 8.370 nan 0.000 0.531 339 R N -1.305 119.221 120.500 0.043 0.000 3.951 339 R HA -0.139 4.199 4.340 -0.003 0.000 0.352 339 R C -0.371 175.934 176.300 0.009 0.000 1.178 339 R CA 0.717 56.824 56.100 0.011 0.000 0.949 339 R CB -1.434 28.857 30.300 -0.015 0.000 1.452 339 R HN 0.207 nan 8.270 nan 0.000 0.540 340 R N 0.736 121.276 120.500 0.067 0.000 2.711 340 R HA 0.491 4.829 4.340 -0.003 0.000 0.284 340 R C -0.458 175.936 176.300 0.158 0.000 0.968 340 R CA -0.984 55.147 56.100 0.052 0.000 0.924 340 R CB 1.495 31.803 30.300 0.013 0.000 1.162 340 R HN 0.095 nan 8.270 nan 0.000 0.465 341 L N 2.612 123.908 121.223 0.123 0.000 2.316 341 L HA 0.422 4.760 4.340 -0.003 0.000 0.280 341 L C -0.752 176.157 176.870 0.065 0.000 1.006 341 L CA -0.320 54.598 54.840 0.130 0.000 0.836 341 L CB 0.900 43.045 42.059 0.143 0.000 1.221 341 L HN 0.545 nan 8.230 nan 0.000 0.418 342 N N 3.520 122.206 118.700 -0.024 0.000 2.456 342 N HA 0.465 5.203 4.740 -0.003 0.000 0.288 342 N C -1.203 174.106 175.510 -0.336 0.000 1.059 342 N CA -0.739 52.108 53.050 -0.339 0.000 0.946 342 N CB 2.279 40.307 38.487 -0.765 0.000 1.150 342 N HN 0.231 nan 8.380 nan 0.000 0.479 343 V N 2.224 121.972 119.914 -0.277 0.000 2.417 343 V HA 0.408 4.526 4.120 -0.003 0.000 0.291 343 V C -0.849 175.135 176.094 -0.184 0.000 1.024 343 V CA -0.706 61.577 62.300 -0.029 0.000 0.861 343 V CB 0.429 32.467 31.823 0.359 0.000 0.985 343 V HN 0.631 nan 8.190 nan 0.000 0.436 344 W N 1.904 123.316 121.300 0.187 0.000 2.627 344 W HA 0.631 5.289 4.660 -0.003 0.000 0.339 344 W C -0.342 176.308 176.519 0.219 0.000 1.058 344 W CA -0.638 56.804 57.345 0.161 0.000 1.223 344 W CB 1.114 30.537 29.460 -0.063 0.000 1.389 344 W HN 0.421 nan 8.180 nan 0.000 0.541 345 D N 2.338 123.034 120.400 0.493 0.000 2.454 345 D HA 0.242 4.880 4.640 -0.003 0.000 0.247 345 D C 0.691 177.210 176.300 0.366 0.000 1.129 345 D CA -0.264 53.969 54.000 0.388 0.000 0.877 345 D CB 1.056 42.055 40.800 0.333 0.000 1.082 345 D HN 0.401 nan 8.370 nan 0.000 0.537 346 L N 2.127 123.567 121.223 0.363 0.000 2.187 346 L HA -0.172 4.166 4.340 -0.003 0.000 0.213 346 L C 2.216 179.192 176.870 0.177 0.000 1.100 346 L CA 1.314 56.337 54.840 0.304 0.000 0.765 346 L CB -0.442 41.816 42.059 0.332 0.000 0.904 346 L HN 0.400 nan 8.230 nan 0.000 0.437 347 S N -0.716 115.089 115.700 0.175 0.000 2.547 347 S HA -0.116 4.352 4.470 -0.003 0.000 0.235 347 S C 1.470 176.131 174.600 0.102 0.000 0.980 347 S CA 0.598 58.870 58.200 0.121 0.000 0.941 347 S CB -0.172 63.101 63.200 0.122 0.000 0.763 347 S HN 0.460 nan 8.310 nan 0.000 0.532 348 K N 0.487 120.962 120.400 0.124 0.000 2.414 348 K HA 0.390 4.708 4.320 -0.003 0.000 0.204 348 K C -0.270 176.372 176.600 0.070 0.000 1.026 348 K CA -0.238 56.112 56.287 0.106 0.000 1.108 348 K CB 0.321 32.906 32.500 0.142 0.000 0.855 348 K HN 0.429 nan 8.250 nan 0.000 0.517 349 I N 1.235 121.813 120.570 0.013 0.000 2.648 349 I HA -0.062 4.106 4.170 -0.003 0.000 0.284 349 I C 1.350 177.425 176.117 -0.070 0.000 1.153 349 I CA 0.820 62.054 61.300 -0.109 0.000 1.426 349 I CB 0.620 38.416 38.000 -0.339 0.000 1.381 349 I HN 0.503 nan 8.210 nan 0.000 0.571 350 G N 4.150 112.919 108.800 -0.051 0.000 2.184 350 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.264 350 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.264 350 G C 0.318 175.222 174.900 0.006 0.000 0.975 350 G CA 0.387 45.475 45.100 -0.019 0.000 0.642 350 G HN 0.775 nan 8.290 nan 0.000 0.536 351 E N 1.448 121.659 120.200 0.018 0.000 2.373 351 E HA 0.364 4.712 4.350 -0.003 0.000 0.267 351 E C 0.880 177.499 176.600 0.031 0.000 1.032 351 E CA 0.011 56.428 56.400 0.028 0.000 0.889 351 E CB 0.252 29.977 29.700 0.041 0.000 0.984 351 E HN 0.633 nan 8.360 nan 0.000 0.425 352 E N 3.438 123.654 120.200 0.026 0.000 2.373 352 E HA 0.079 4.427 4.350 -0.003 0.000 0.263 352 E C -0.539 176.078 176.600 0.027 0.000 1.073 352 E CA -0.455 55.960 56.400 0.024 0.000 0.894 352 E CB 0.764 30.475 29.700 0.018 0.000 1.008 352 E HN 0.595 nan 8.360 nan 0.000 0.420 353 Q N 0.842 120.657 119.800 0.026 0.000 2.482 353 Q HA 0.391 4.729 4.340 -0.003 0.000 0.286 353 Q C -0.921 175.090 176.000 0.019 0.000 1.007 353 Q CA -1.097 54.721 55.803 0.025 0.000 0.801 353 Q CB 1.333 30.091 28.738 0.034 0.000 1.455 353 Q HN 0.685 nan 8.270 nan 0.000 0.398 354 S N 0.252 115.961 115.700 0.014 0.000 2.606 354 S HA 0.438 4.906 4.470 -0.003 0.000 0.257 354 S C 1.022 175.628 174.600 0.010 0.000 1.327 354 S CA -0.039 58.167 58.200 0.009 0.000 0.984 354 S CB 0.882 64.085 63.200 0.005 0.000 0.941 354 S HN 0.862 nan 8.310 nan 0.000 0.576 355 A N 0.638 123.462 122.820 0.006 0.000 1.929 355 A HA -0.043 4.275 4.320 -0.003 0.000 0.216 355 A C 2.173 179.760 177.584 0.004 0.000 1.176 355 A CA 1.214 53.255 52.037 0.006 0.000 0.628 355 A CB -1.052 17.950 19.000 0.004 0.000 0.816 355 A HN 0.993 nan 8.150 nan 0.000 0.444 356 E N -0.515 119.685 120.200 0.000 0.000 2.208 356 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 356 E C 0.656 177.255 176.600 -0.003 0.000 0.988 356 E CA 1.216 57.614 56.400 -0.004 0.000 0.828 356 E CB -0.276 29.419 29.700 -0.009 0.000 0.763 356 E HN 0.418 nan 8.360 nan 0.000 0.478 357 D N 1.081 121.483 120.400 0.003 0.000 2.240 357 D HA 0.088 4.726 4.640 -0.003 0.000 0.206 357 D C 1.849 178.160 176.300 0.017 0.000 0.963 357 D CA 1.202 55.206 54.000 0.007 0.000 0.863 357 D CB 0.015 40.822 40.800 0.012 0.000 0.973 357 D HN 0.294 nan 8.370 nan 0.000 0.501 358 A N 0.685 123.517 122.820 0.020 0.000 2.119 358 A HA -0.108 4.210 4.320 -0.003 0.000 0.217 358 A C 1.847 179.445 177.584 0.024 0.000 1.153 358 A CA 0.864 52.917 52.037 0.028 0.000 0.692 358 A CB -0.320 18.695 19.000 0.026 0.000 0.799 358 A HN 0.148 nan 8.150 nan 0.000 0.458 359 E N -0.172 120.037 120.200 0.014 0.000 2.285 359 E HA -0.113 4.235 4.350 -0.003 0.000 0.194 359 E C 0.654 177.259 176.600 0.008 0.000 0.997 359 E CA 0.810 57.216 56.400 0.010 0.000 0.845 359 E CB 0.007 29.708 29.700 0.002 0.000 0.782 359 E HN 0.508 nan 8.360 nan 0.000 0.491 360 D N -0.382 120.022 120.400 0.006 0.000 2.305 360 D HA 0.109 4.747 4.640 -0.003 0.000 0.206 360 D C 0.826 177.133 176.300 0.011 0.000 0.974 360 D CA 0.766 54.764 54.000 -0.003 0.000 0.871 360 D CB 0.954 41.745 40.800 -0.016 0.000 0.947 360 D HN 0.197 nan 8.370 nan 0.000 0.516 361 G N 0.440 109.264 108.800 0.039 0.000 2.369 361 G HA2 0.083 4.041 3.960 -0.003 0.000 0.307 361 G HA3 0.083 4.041 3.960 -0.003 0.000 0.307 361 G C -2.944 172.021 174.900 0.109 0.000 1.327 361 G CA -1.036 44.111 45.100 0.078 0.000 0.963 361 G HN -0.215 nan 8.290 nan 0.000 0.590 362 P HA 0.245 nan 4.420 nan 0.000 0.270 362 P C -1.858 175.558 177.300 0.194 0.000 1.223 362 P CA -0.935 62.277 63.100 0.186 0.000 0.785 362 P CB 0.993 32.848 31.700 0.258 0.000 0.923 363 P HA -0.156 nan 4.420 nan 0.000 0.220 363 P C 1.138 178.558 177.300 0.201 0.000 1.148 363 P CA 1.501 64.687 63.100 0.144 0.000 0.803 363 P CB -0.065 31.698 31.700 0.104 0.000 0.782 364 E N -0.041 120.331 120.200 0.287 0.000 2.482 364 E HA -0.068 4.280 4.350 -0.003 0.000 0.196 364 E C 0.633 177.542 176.600 0.514 0.000 1.047 364 E CA -0.082 56.559 56.400 0.402 0.000 0.869 364 E CB -0.747 29.237 29.700 0.474 0.000 0.836 364 E HN 0.203 nan 8.360 nan 0.000 0.520 365 L N 2.184 123.651 121.223 0.407 0.000 2.407 365 L HA 0.090 4.428 4.340 -0.003 0.000 0.282 365 L C 0.912 177.839 176.870 0.096 0.000 1.110 365 L CA -0.065 54.873 54.840 0.163 0.000 0.863 365 L CB 0.499 42.591 42.059 0.056 0.000 1.207 365 L HN 0.080 nan 8.230 nan 0.000 0.454 366 L N 4.841 126.128 121.223 0.107 0.000 2.102 366 L HA 0.212 4.550 4.340 -0.003 0.000 0.202 366 L C -0.255 176.752 176.870 0.229 0.000 1.076 366 L CA 0.538 55.496 54.840 0.197 0.000 0.761 366 L CB 0.302 42.542 42.059 0.301 0.000 0.921 366 L HN 0.602 nan 8.230 nan 0.000 0.444 367 F N -0.451 119.477 119.950 -0.038 0.000 2.635 367 F HA 0.434 4.959 4.527 -0.004 0.000 0.314 367 F C -1.133 174.610 175.800 -0.095 0.000 1.119 367 F CA -0.873 57.117 58.000 -0.017 0.000 1.000 367 F CB 1.380 40.448 39.000 0.113 0.000 1.278 367 F HN -0.276 nan 8.300 nan 0.000 0.446 368 I N 5.150 125.348 120.570 -0.620 0.000 2.382 368 I HA 0.185 4.353 4.170 -0.003 0.000 0.285 368 I C -0.954 174.854 176.117 -0.516 0.000 1.007 368 I CA -0.794 60.246 61.300 -0.433 0.000 1.142 368 I CB 1.388 39.179 38.000 -0.349 0.000 1.289 368 I HN 0.575 nan 8.210 nan 0.000 0.453 369 H N 5.548 124.478 119.070 -0.233 0.000 2.800 369 H HA 0.389 4.942 4.556 -0.003 0.000 0.291 369 H C 0.600 175.786 175.328 -0.237 0.000 1.076 369 H CA -0.427 55.525 56.048 -0.161 0.000 1.452 369 H CB 1.097 30.666 29.762 -0.321 0.000 1.461 369 H HN 0.673 nan 8.280 nan 0.000 0.488 370 G N 2.986 111.372 108.800 -0.689 0.000 4.433 370 G HA2 0.200 4.158 3.960 -0.003 0.000 0.304 370 G HA3 0.200 4.158 3.960 -0.003 0.000 0.304 370 G C 1.054 174.899 174.900 -1.759 0.000 1.254 370 G CA 0.015 44.590 45.100 -0.875 0.000 0.999 370 G HN 0.782 nan 8.290 nan 0.000 0.576 371 G N -0.482 107.056 108.800 -2.105 0.000 2.744 371 G HA2 0.081 4.039 3.960 -0.003 0.000 0.211 371 G HA3 0.081 4.039 3.960 -0.003 0.000 0.211 371 G C 0.496 174.773 174.900 -1.038 0.000 1.146 371 G CA -0.118 43.620 45.100 -2.270 0.000 0.787 371 G HN 0.456 nan 8.290 nan 0.000 0.534 372 H N 0.231 118.939 119.070 -0.603 0.000 2.481 372 H HA 0.265 4.819 4.556 -0.003 0.000 0.339 372 H C 0.690 175.877 175.328 -0.235 0.000 1.131 372 H CA 0.795 56.674 56.048 -0.282 0.000 1.301 372 H CB 1.769 31.442 29.762 -0.149 0.000 1.476 372 H HN 0.131 nan 8.280 nan 0.000 0.529 373 T N -0.745 113.767 114.554 -0.069 0.000 3.085 373 T HA 0.579 4.927 4.350 -0.003 0.000 0.264 373 T C 0.497 175.167 174.700 -0.050 0.000 1.019 373 T CA -0.217 61.820 62.100 -0.104 0.000 0.910 373 T CB 0.292 69.029 68.868 -0.218 0.000 1.059 373 T HN 0.616 nan 8.240 nan 0.000 0.542 374 A N 0.978 123.792 122.820 -0.009 0.000 2.588 374 A HA 0.692 5.010 4.320 -0.003 0.000 0.290 374 A C -0.751 176.820 177.584 -0.022 0.000 1.136 374 A CA -1.172 50.857 52.037 -0.012 0.000 0.681 374 A CB 1.061 20.060 19.000 -0.002 0.000 1.282 374 A HN 0.284 nan 8.150 nan 0.000 0.421 375 K N 0.680 121.060 120.400 -0.034 0.000 2.524 375 K HA 0.130 4.448 4.320 -0.003 0.000 0.279 375 K C -0.829 175.719 176.600 -0.088 0.000 0.993 375 K CA 0.399 56.657 56.287 -0.048 0.000 1.030 375 K CB -0.098 32.362 32.500 -0.067 0.000 0.891 375 K HN 0.450 nan 8.250 nan 0.000 0.488 376 I N 4.425 124.942 120.570 -0.088 0.000 2.352 376 I HA -0.035 4.133 4.170 -0.003 0.000 0.290 376 I C 0.961 177.049 176.117 -0.049 0.000 1.036 376 I CA -0.076 61.146 61.300 -0.130 0.000 1.336 376 I CB 1.575 39.514 38.000 -0.102 0.000 1.407 376 I HN 0.729 nan 8.210 nan 0.000 0.497 377 S N 3.238 118.899 115.700 -0.065 0.000 2.458 377 S HA 0.033 4.501 4.470 -0.003 0.000 0.223 377 S C 0.230 174.844 174.600 0.023 0.000 1.019 377 S CA 0.419 58.579 58.200 -0.066 0.000 0.937 377 S CB -0.053 63.097 63.200 -0.083 0.000 0.788 377 S HN 0.760 nan 8.310 nan 0.000 0.511 378 D N -1.231 119.223 120.400 0.089 0.000 2.742 378 D HA 0.451 5.089 4.640 -0.003 0.000 0.262 378 D C -1.733 174.715 176.300 0.247 0.000 1.240 378 D CA -0.664 53.422 54.000 0.143 0.000 0.752 378 D CB 1.134 41.978 40.800 0.074 0.000 1.290 378 D HN 0.086 nan 8.370 nan 0.000 0.420 379 F N -0.728 119.283 119.950 0.101 0.000 2.745 379 F HA 0.811 5.336 4.527 -0.003 0.000 0.316 379 F C -1.389 174.394 175.800 -0.029 0.000 1.155 379 F CA -0.780 57.245 58.000 0.041 0.000 0.937 379 F CB 1.742 40.780 39.000 0.064 0.000 1.361 379 F HN 0.157 nan 8.300 nan 0.000 0.472 380 S N 0.458 116.192 115.700 0.057 0.000 2.603 380 S HA 0.432 4.900 4.470 -0.003 0.000 0.274 380 S C -2.126 172.672 174.600 0.330 0.000 1.168 380 S CA -0.538 57.666 58.200 0.008 0.000 0.963 380 S CB 0.480 63.680 63.200 0.001 0.000 1.078 380 S HN 0.678 nan 8.310 nan 0.000 0.477 381 W N 4.047 125.483 121.300 0.227 0.000 2.253 381 W HA 0.317 4.975 4.660 -0.004 0.000 0.322 381 W C 1.060 177.617 176.519 0.064 0.000 1.342 381 W CA -0.119 57.319 57.345 0.155 0.000 1.218 381 W CB 0.446 29.947 29.460 0.069 0.000 1.205 381 W HN 0.606 nan 8.180 nan 0.000 0.551 382 N N 5.559 124.223 118.700 -0.059 0.000 2.452 382 N HA 0.010 4.748 4.740 -0.003 0.000 0.266 382 N C -1.301 174.135 175.510 -0.123 0.000 1.209 382 N CA -0.813 51.817 53.050 -0.700 0.000 0.929 382 N CB 1.357 39.250 38.487 -0.990 0.000 1.063 382 N HN 0.175 nan 8.380 nan 0.000 0.472 383 P HA 0.064 nan 4.420 nan 0.000 0.240 383 P C -0.144 177.242 177.300 0.143 0.000 1.190 383 P CA 0.887 64.002 63.100 0.026 0.000 0.781 383 P CB 0.530 32.275 31.700 0.074 0.000 0.931 384 N N -1.105 117.667 118.700 0.121 0.000 2.397 384 N HA 0.054 4.792 4.740 -0.003 0.000 0.190 384 N C 0.213 175.778 175.510 0.092 0.000 1.099 384 N CA 0.092 53.229 53.050 0.145 0.000 0.876 384 N CB 0.457 39.017 38.487 0.121 0.000 1.143 384 N HN -0.087 nan 8.380 nan 0.000 0.468 385 E N 1.494 121.699 120.200 0.008 0.000 2.141 385 E HA 0.305 4.653 4.350 -0.003 0.000 0.259 385 E C -2.638 173.881 176.600 -0.136 0.000 0.883 385 E CA -2.104 54.249 56.400 -0.078 0.000 0.744 385 E CB 1.665 31.301 29.700 -0.106 0.000 1.150 385 E HN 0.018 nan 8.360 nan 0.000 0.420 386 P HA -0.096 nan 4.420 nan 0.000 0.264 386 P C -0.420 176.913 177.300 0.055 0.000 1.183 386 P CA 0.470 63.335 63.100 -0.392 0.000 0.763 386 P CB 0.131 31.624 31.700 -0.345 0.000 0.807 387 W N -0.451 120.858 121.300 0.015 0.000 2.062 387 W HA -0.200 4.459 4.660 -0.003 0.000 0.257 387 W C -0.322 176.146 176.519 -0.086 0.000 1.024 387 W CA -0.017 57.339 57.345 0.019 0.000 0.471 387 W CB -2.143 27.173 29.460 -0.241 0.000 2.039 387 W HN 0.070 nan 8.180 nan 0.000 1.321 388 V N 2.733 122.669 119.914 0.037 0.000 2.432 388 V HA 0.426 4.544 4.120 -0.003 0.000 0.275 388 V C 0.668 176.600 176.094 -0.271 0.000 1.043 388 V CA -0.191 62.014 62.300 -0.157 0.000 0.925 388 V CB 0.971 32.667 31.823 -0.212 0.000 0.985 388 V HN 0.007 nan 8.190 nan 0.000 0.466 389 I N 4.027 124.256 120.570 -0.567 0.000 2.785 389 I HA 0.487 4.655 4.170 -0.003 0.000 0.302 389 I C -0.668 175.272 176.117 -0.295 0.000 1.069 389 I CA -0.485 60.460 61.300 -0.592 0.000 1.045 389 I CB 2.241 39.447 38.000 -1.323 0.000 1.236 389 I HN 0.612 nan 8.210 nan 0.000 0.429 390 C N 4.283 123.640 119.300 0.096 0.000 2.340 390 C HA 0.753 5.211 4.460 -0.003 0.000 0.323 390 C C 0.037 175.125 174.990 0.163 0.000 1.260 390 C CA -0.208 58.864 59.018 0.090 0.000 1.464 390 C CB 0.191 27.828 27.740 -0.173 0.000 2.156 390 C HN 0.836 nan 8.230 nan 0.000 0.476 391 S N 4.595 120.497 115.700 0.337 0.000 2.566 391 S HA 0.871 5.339 4.470 -0.003 0.000 0.298 391 S C -0.733 174.036 174.600 0.282 0.000 1.083 391 S CA -0.598 57.824 58.200 0.370 0.000 0.978 391 S CB 1.449 64.956 63.200 0.512 0.000 1.073 391 S HN 1.630 nan 8.310 nan 0.000 0.491 392 V N -0.551 119.416 119.914 0.089 0.000 2.709 392 V HA 0.923 5.041 4.120 -0.003 0.000 0.308 392 V C -0.202 175.823 176.094 -0.116 0.000 1.062 392 V CA -0.685 61.646 62.300 0.050 0.000 0.901 392 V CB 0.996 32.848 31.823 0.048 0.000 1.003 392 V HN 1.167 nan 8.190 nan 0.000 0.425 393 S N 1.753 117.408 115.700 -0.074 0.000 2.664 393 S HA 0.530 4.998 4.470 -0.003 0.000 0.304 393 S C 0.397 174.988 174.600 -0.014 0.000 1.099 393 S CA -0.664 57.476 58.200 -0.100 0.000 1.003 393 S CB 1.831 65.017 63.200 -0.023 0.000 1.092 393 S HN 0.782 nan 8.310 nan 0.000 0.525 394 E N 0.455 120.641 120.200 -0.024 0.000 2.472 394 E HA -0.100 4.248 4.350 -0.003 0.000 0.200 394 E C -0.031 176.601 176.600 0.053 0.000 1.046 394 E CA 0.936 57.338 56.400 0.004 0.000 0.871 394 E CB -0.230 29.462 29.700 -0.012 0.000 0.806 394 E HN 0.773 nan 8.360 nan 0.000 0.533 395 D N -0.577 119.848 120.400 0.042 0.000 2.460 395 D HA 0.029 4.667 4.640 -0.003 0.000 0.229 395 D C -0.186 176.123 176.300 0.015 0.000 1.170 395 D CA -0.390 53.633 54.000 0.038 0.000 0.827 395 D CB -0.047 40.762 40.800 0.014 0.000 0.973 395 D HN -0.087 nan 8.370 nan 0.000 0.496 396 N N -1.051 117.667 118.700 0.030 0.000 2.980 396 N HA -0.145 4.593 4.740 -0.003 0.000 0.219 396 N C -0.201 175.293 175.510 -0.028 0.000 0.883 396 N CA 0.812 53.860 53.050 -0.002 0.000 1.018 396 N CB -0.985 37.469 38.487 -0.054 0.000 1.041 396 N HN 0.312 nan 8.380 nan 0.000 0.592 400 I N 3.852 124.598 120.570 0.294 0.000 2.312 400 I HA 0.541 4.709 4.170 -0.003 0.000 0.290 400 I C -0.398 175.893 176.117 0.290 0.000 1.008 400 I CA -0.396 61.054 61.300 0.249 0.000 1.226 400 I CB 0.429 38.564 38.000 0.224 0.000 1.371 400 I HN 0.481 nan 8.210 nan 0.000 0.468 401 W N 5.835 127.183 121.300 0.079 0.000 3.062 401 W HA 0.699 5.357 4.660 -0.004 0.000 0.336 401 W C -1.680 174.900 176.519 0.101 0.000 1.224 401 W CA -0.811 56.566 57.345 0.052 0.000 1.159 401 W CB 1.572 31.016 29.460 -0.025 0.000 1.454 401 W HN 0.486 nan 8.180 nan 0.000 0.569 405 E N 1.885 121.817 120.200 -0.447 0.000 2.097 405 E HA -0.292 4.056 4.350 -0.003 0.000 0.196 405 E C 1.535 177.599 176.600 -0.894 0.000 1.000 405 E CA 1.997 57.788 56.400 -1.014 0.000 0.804 405 E CB -0.091 29.323 29.700 -0.478 0.000 0.740 405 E HN 0.731 nan 8.360 nan 0.000 0.454 406 N N 0.331 118.765 118.700 -0.442 0.000 2.242 406 N HA -0.209 4.529 4.740 -0.003 0.000 0.193 406 N C 1.470 176.808 175.510 -0.288 0.000 1.000 406 N CA 1.583 54.461 53.050 -0.287 0.000 0.885 406 N CB -0.134 38.260 38.487 -0.156 0.000 0.988 406 N HN 0.371 nan 8.380 nan 0.000 0.444 407 I N -1.458 118.892 120.570 -0.368 0.000 2.731 407 I HA -0.097 4.071 4.170 -0.003 0.000 0.260 407 I C 1.377 177.384 176.117 -0.184 0.000 1.138 407 I CA 0.510 61.690 61.300 -0.200 0.000 1.461 407 I CB -0.273 37.687 38.000 -0.067 0.000 1.128 407 I HN 0.149 nan 8.210 nan 0.000 0.438 408 Y N 0.612 120.732 120.300 -0.300 0.000 2.479 408 Y HA 0.275 4.823 4.550 -0.003 0.000 0.283 408 Y C 0.820 176.621 175.900 -0.165 0.000 1.109 408 Y CA -0.857 57.055 58.100 -0.313 0.000 1.239 408 Y CB -0.641 37.305 38.460 -0.857 0.000 1.108 408 Y HN 0.063 nan 8.280 nan 0.000 0.548 409 N N 1.867 120.345 118.700 -0.370 0.000 2.392 409 N HA 0.177 4.915 4.740 -0.003 0.000 0.283 409 N C -1.046 174.375 175.510 -0.149 0.000 1.003 409 N CA -0.694 52.264 53.050 -0.153 0.000 0.892 409 N CB 1.129 39.529 38.487 -0.146 0.000 1.193 409 N HN 0.285 nan 8.380 nan 0.000 0.487 410 D N 0.000 120.365 120.400 -0.058 0.000 6.856 410 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 410 D CA 0.000 53.970 54.000 -0.049 0.000 0.868 410 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 410 D HN 0.000 nan 8.370 nan 0.000 0.683