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 1wb1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFKNINLGI FGHIDHGKTT LSKVLTEIAS XXXXXXXPES QKRGITIDIG DATA SEQUENCE FSAFKLENYR ITLVDAPGHA DLIRAVVSAA DIIDLALIVV DAKEGPKTQT DATA SEQUENCE GEHMLILDHF NIPIIVVITK SDNAGTEEIK RTEMIMKSIL QSTHNLKNSS DATA SEQUENCE IIPISAKTGF GVDELKNLII TTLNNAEIIR NTESYFKMPL DHAFPIKGAG DATA SEQUENCE TVVTGTINKG IVKVGDELKV LPINMSTKVR SIQYFKESVM EAKAGDRVGM DATA SEQUENCE AIQGVDAKQI YRGXILTSKD TKLQTVDKIV AKIKISDIFK YNLTPKMKVH DATA SEQUENCE LNVGMLIVPA VAVPFKKVTF GKTEENIILN EVISGNEXYX AFELEEKVLA DATA SEQUENCE EVGDRVLITR LDLPPTTLRI XGHGLIEEFK PIKDLNIKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.148 176.300 -0.253 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.480 32.600 -0.199 0.000 1.302 2 D N 1.114 121.198 120.400 -0.527 0.000 2.344 2 D HA 0.524 5.166 4.640 0.004 0.000 0.253 2 D C -1.612 174.202 176.300 -0.810 0.000 1.255 2 D CA 0.566 54.275 54.000 -0.485 0.000 0.894 2 D CB 0.100 40.675 40.800 -0.374 0.000 1.067 2 D HN 0.248 nan 8.370 nan 0.000 0.492 3 F N 2.276 122.139 119.950 -0.146 0.000 2.664 3 F HA 0.461 4.990 4.527 0.003 0.000 0.317 3 F C 0.292 175.983 175.800 -0.182 0.000 1.108 3 F CA -0.956 56.938 58.000 -0.177 0.000 0.957 3 F CB 1.585 40.479 39.000 -0.175 0.000 1.365 3 F HN -0.026 nan 8.300 nan 0.000 0.475 4 K N 0.899 121.344 120.400 0.076 0.000 2.426 4 K HA 0.407 4.729 4.320 0.004 0.000 0.251 4 K C -1.487 175.151 176.600 0.063 0.000 0.941 4 K CA -0.793 55.490 56.287 -0.006 0.000 0.808 4 K CB 2.225 34.649 32.500 -0.127 0.000 1.265 4 K HN 0.665 nan 8.250 nan 0.000 0.432 5 N N 2.520 121.257 118.700 0.062 0.000 2.444 5 N HA 0.377 5.119 4.740 0.004 0.000 0.262 5 N C -0.536 175.055 175.510 0.136 0.000 0.974 5 N CA -0.603 52.520 53.050 0.121 0.000 0.933 5 N CB 1.126 39.663 38.487 0.084 0.000 1.137 5 N HN 0.216 nan 8.380 nan 0.000 0.498 6 I N 1.561 122.225 120.570 0.155 0.000 2.797 6 I HA 0.356 4.529 4.170 0.004 0.000 0.307 6 I C -0.252 175.910 176.117 0.074 0.000 1.033 6 I CA -0.814 60.556 61.300 0.117 0.000 1.071 6 I CB 1.729 39.800 38.000 0.118 0.000 1.255 6 I HN 0.456 nan 8.210 nan 0.000 0.445 7 N N 4.799 123.536 118.700 0.061 0.000 2.617 7 N HA 0.348 5.090 4.740 0.004 0.000 0.263 7 N C -0.965 174.581 175.510 0.060 0.000 1.074 7 N CA -0.336 52.741 53.050 0.045 0.000 0.841 7 N CB 2.425 40.943 38.487 0.051 0.000 1.221 7 N HN 0.468 nan 8.380 nan 0.000 0.529 8 L N 1.121 122.375 121.223 0.052 0.000 2.305 8 L HA 0.520 4.863 4.340 0.004 0.000 0.281 8 L C 0.564 177.489 176.870 0.091 0.000 1.085 8 L CA -0.501 54.391 54.840 0.088 0.000 0.813 8 L CB 0.881 43.004 42.059 0.106 0.000 1.157 8 L HN 0.449 nan 8.230 nan 0.000 0.436 9 G N 5.374 114.268 108.800 0.157 0.000 2.468 9 G HA2 0.480 4.442 3.960 0.004 0.000 0.315 9 G HA3 0.480 4.442 3.960 0.004 0.000 0.315 9 G C -0.794 174.167 174.900 0.101 0.000 1.203 9 G CA -0.473 44.685 45.100 0.097 0.000 0.962 9 G HN 0.406 nan 8.290 nan 0.000 0.476 10 I N 2.826 123.326 120.570 -0.117 0.000 2.379 10 I HA 0.385 4.557 4.170 0.004 0.000 0.290 10 I C -0.208 175.818 176.117 -0.151 0.000 1.063 10 I CA 0.027 61.321 61.300 -0.011 0.000 1.351 10 I CB 0.097 38.087 38.000 -0.016 0.000 1.410 10 I HN 0.311 nan 8.210 nan 0.000 0.505 11 F N 3.037 123.069 119.950 0.137 0.000 2.846 11 F HA 0.918 5.448 4.527 0.004 0.000 0.388 11 F C 0.876 176.807 175.800 0.218 0.000 1.259 11 F CA -0.662 57.486 58.000 0.246 0.000 1.118 11 F CB 0.599 39.824 39.000 0.376 0.000 1.512 11 F HN 0.527 nan 8.300 nan 0.000 0.502 12 G N -0.748 108.314 108.800 0.438 0.000 2.406 12 G HA2 0.033 3.995 3.960 0.004 0.000 0.680 12 G HA3 0.033 3.995 3.960 0.004 0.000 0.680 12 G C -1.906 172.966 174.900 -0.047 0.000 1.338 12 G CA -1.236 43.930 45.100 0.110 0.000 0.941 12 G HN 1.000 nan 8.290 nan 0.000 0.633 13 H N 0.785 119.709 119.070 -0.244 0.000 3.160 13 H HA 0.448 5.006 4.556 0.004 0.000 0.257 13 H C 1.561 176.692 175.328 -0.329 0.000 1.140 13 H CA 0.106 55.895 56.048 -0.433 0.000 1.492 13 H CB 0.124 29.354 29.762 -0.886 0.000 1.529 13 H HN 0.789 nan 8.280 nan 0.000 0.490 14 I N 5.055 125.438 120.570 -0.312 0.000 3.355 14 I HA -0.452 3.720 4.170 0.004 0.000 0.359 14 I C 0.358 176.455 176.117 -0.033 0.000 1.137 14 I CA 1.403 62.614 61.300 -0.148 0.000 1.554 14 I CB 0.217 38.104 38.000 -0.187 0.000 1.240 14 I HN 1.024 nan 8.210 nan 0.000 0.483 15 D N 3.432 123.865 120.400 0.055 0.000 2.603 15 D HA -0.266 4.376 4.640 0.004 0.000 0.180 15 D C 0.789 177.225 176.300 0.226 0.000 0.972 15 D CA 1.842 55.913 54.000 0.119 0.000 1.022 15 D CB -1.094 39.779 40.800 0.122 0.000 1.079 15 D HN 0.892 nan 8.370 nan 0.000 0.455 16 H N 0.032 119.165 119.070 0.105 0.000 2.562 16 H HA 0.306 4.864 4.556 0.003 0.000 0.272 16 H C 1.137 176.499 175.328 0.057 0.000 1.019 16 H CA 0.490 56.587 56.048 0.081 0.000 1.160 16 H CB 0.030 29.850 29.762 0.096 0.000 1.334 16 H HN 0.338 nan 8.280 nan 0.000 0.611 17 G N 1.089 109.987 108.800 0.164 0.000 2.858 17 G HA2 -0.208 3.754 3.960 0.004 0.000 0.266 17 G HA3 -0.208 3.754 3.960 0.004 0.000 0.266 17 G C -0.053 174.902 174.900 0.092 0.000 1.023 17 G CA -0.038 45.120 45.100 0.097 0.000 1.172 17 G HN 0.372 nan 8.290 nan 0.000 0.523 18 K N 0.019 120.463 120.400 0.074 0.000 2.572 18 K HA 0.211 4.533 4.320 0.004 0.000 0.234 18 K C 2.503 179.122 176.600 0.032 0.000 1.374 18 K CA 0.454 56.778 56.287 0.061 0.000 0.771 18 K CB -0.231 32.307 32.500 0.064 0.000 1.738 18 K HN 0.226 nan 8.250 nan 0.000 0.388 19 T N 1.804 116.373 114.554 0.024 0.000 2.755 19 T HA -0.218 4.134 4.350 0.004 0.000 0.266 19 T C 1.630 176.334 174.700 0.007 0.000 1.041 19 T CA 2.207 64.314 62.100 0.012 0.000 1.147 19 T CB -0.387 68.488 68.868 0.011 0.000 0.847 19 T HN 0.316 nan 8.240 nan 0.000 0.478 20 T N 1.873 116.435 114.554 0.012 0.000 2.668 20 T HA -0.022 4.330 4.350 0.004 0.000 0.262 20 T C 1.862 176.557 174.700 -0.009 0.000 1.045 20 T CA 1.070 63.173 62.100 0.004 0.000 1.152 20 T CB -0.631 68.244 68.868 0.011 0.000 0.864 20 T HN 0.188 nan 8.240 nan 0.000 0.419 21 L N 1.660 122.882 121.223 -0.002 0.000 2.058 21 L HA -0.262 4.080 4.340 0.004 0.000 0.226 21 L C 2.369 179.212 176.870 -0.045 0.000 1.089 21 L CA 2.134 56.964 54.840 -0.017 0.000 0.799 21 L CB -1.132 40.931 42.059 0.006 0.000 0.900 21 L HN 0.197 nan 8.230 nan 0.000 0.442 22 S N -0.480 115.205 115.700 -0.025 0.000 2.351 22 S HA -0.203 4.270 4.470 0.004 0.000 0.220 22 S C 1.812 176.381 174.600 -0.051 0.000 1.035 22 S CA 1.466 59.648 58.200 -0.030 0.000 1.031 22 S CB -0.451 62.748 63.200 -0.001 0.000 0.928 22 S HN 0.433 nan 8.310 nan 0.000 0.433 23 K N 1.098 121.478 120.400 -0.033 0.000 2.127 23 K HA -0.113 4.209 4.320 0.004 0.000 0.208 23 K C 2.052 178.617 176.600 -0.058 0.000 1.047 23 K CA 0.983 57.250 56.287 -0.034 0.000 0.927 23 K CB -1.179 31.308 32.500 -0.021 0.000 0.716 23 K HN 0.306 nan 8.250 nan 0.000 0.450 24 V N 1.921 121.792 119.914 -0.071 0.000 2.265 24 V HA -0.236 3.887 4.120 0.004 0.000 0.224 24 V C 2.516 178.504 176.094 -0.176 0.000 1.023 24 V CA 1.353 63.596 62.300 -0.096 0.000 1.011 24 V CB -0.824 30.949 31.823 -0.083 0.000 0.651 24 V HN 0.176 nan 8.190 nan 0.000 0.466 25 L N -0.287 120.777 121.223 -0.265 0.000 2.244 25 L HA -0.422 3.920 4.340 0.004 0.000 0.239 25 L C 2.469 178.926 176.870 -0.689 0.000 1.131 25 L CA 2.496 56.989 54.840 -0.577 0.000 0.854 25 L CB -1.508 40.167 42.059 -0.640 0.000 0.951 25 L HN 0.565 nan 8.230 nan 0.000 0.449 26 T N -0.894 113.430 114.554 -0.384 0.000 2.452 26 T HA -0.277 4.075 4.350 0.004 0.000 0.251 26 T C 1.663 176.322 174.700 -0.067 0.000 1.232 26 T CA 1.919 63.954 62.100 -0.108 0.000 1.226 26 T CB -0.384 68.475 68.868 -0.014 0.000 0.864 26 T HN 0.426 nan 8.240 nan 0.000 0.399 27 E N 0.846 121.014 120.200 -0.054 0.000 2.118 27 E HA -0.120 4.232 4.350 0.004 0.000 0.195 27 E C 2.224 178.802 176.600 -0.038 0.000 0.992 27 E CA 1.229 57.612 56.400 -0.029 0.000 0.804 27 E CB -0.467 29.218 29.700 -0.025 0.000 0.741 27 E HN 0.732 nan 8.360 nan 0.000 0.458 28 I N -2.275 118.246 120.570 -0.080 0.000 3.083 28 I HA -0.023 4.149 4.170 0.004 0.000 0.273 28 I C 1.959 178.043 176.117 -0.055 0.000 1.297 28 I CA 0.898 62.156 61.300 -0.071 0.000 1.452 28 I CB 0.054 37.997 38.000 -0.094 0.000 1.078 28 I HN -0.103 nan 8.210 nan 0.000 0.484 29 A N 0.733 123.524 122.820 -0.047 0.000 2.169 29 A HA 0.253 4.575 4.320 0.004 0.000 0.210 29 A C 1.409 179.032 177.584 0.064 0.000 1.168 29 A CA 0.587 52.645 52.037 0.034 0.000 0.813 29 A CB -0.227 18.849 19.000 0.128 0.000 0.861 29 A HN 0.600 nan 8.150 nan 0.000 0.481 39 E N 0.655 120.854 120.200 -0.001 0.000 2.265 39 E HA 0.228 4.580 4.350 0.004 0.000 0.272 39 E C 1.244 177.841 176.600 -0.006 0.000 1.067 39 E CA 0.386 56.784 56.400 -0.003 0.000 0.900 39 E CB 0.715 30.414 29.700 -0.001 0.000 1.017 39 E HN 0.474 nan 8.360 nan 0.000 0.431 40 S N 3.769 119.464 115.700 -0.007 0.000 2.433 40 S HA -0.434 4.038 4.470 0.004 0.000 0.276 40 S C 1.497 176.091 174.600 -0.010 0.000 1.122 40 S CA 1.672 59.867 58.200 -0.009 0.000 1.277 40 S CB -0.403 62.789 63.200 -0.013 0.000 1.198 40 S HN 0.666 nan 8.310 nan 0.000 0.440 41 Q N 1.013 120.806 119.800 -0.012 0.000 2.515 41 Q HA 0.122 4.465 4.340 0.004 0.000 0.212 41 Q C 2.054 178.047 176.000 -0.012 0.000 0.970 41 Q CA 0.365 56.161 55.803 -0.012 0.000 0.941 41 Q CB -0.099 28.630 28.738 -0.014 0.000 0.998 41 Q HN 0.610 nan 8.270 nan 0.000 0.518 42 K N 0.712 121.106 120.400 -0.010 0.000 2.007 42 K HA -0.136 4.186 4.320 0.004 0.000 0.206 42 K C 1.901 178.495 176.600 -0.010 0.000 1.047 42 K CA 1.228 57.510 56.287 -0.009 0.000 0.937 42 K CB -0.038 32.458 32.500 -0.006 0.000 0.718 42 K HN 0.225 nan 8.250 nan 0.000 0.438 43 R N 0.784 121.279 120.500 -0.009 0.000 2.316 43 R HA -0.053 4.289 4.340 0.004 0.000 0.232 43 R C 1.113 177.406 176.300 -0.011 0.000 1.137 43 R CA 1.004 57.098 56.100 -0.009 0.000 1.012 43 R CB -0.684 29.612 30.300 -0.007 0.000 0.859 43 R HN 0.032 nan 8.270 nan 0.000 0.474 44 G N 0.149 108.941 108.800 -0.013 0.000 2.535 44 G HA2 0.388 4.350 3.960 0.004 0.000 0.282 44 G HA3 0.388 4.350 3.960 0.004 0.000 0.282 44 G C 0.408 175.296 174.900 -0.020 0.000 1.350 44 G CA -0.695 44.395 45.100 -0.016 0.000 1.039 44 G HN 0.052 nan 8.290 nan 0.000 0.509 45 I N -1.613 118.941 120.570 -0.026 0.000 3.990 45 I HA 0.112 4.284 4.170 0.004 0.000 0.275 45 I C 1.543 177.635 176.117 -0.041 0.000 1.157 45 I CA 0.449 61.730 61.300 -0.031 0.000 1.338 45 I CB -0.737 37.245 38.000 -0.031 0.000 1.588 45 I HN 0.470 nan 8.210 nan 0.000 0.441 46 T N 5.257 119.784 114.554 -0.045 0.000 2.704 46 T HA -0.081 4.271 4.350 0.004 0.000 0.251 46 T C 0.611 175.271 174.700 -0.067 0.000 1.019 46 T CA 0.140 62.204 62.100 -0.060 0.000 1.146 46 T CB -0.175 68.659 68.868 -0.058 0.000 1.043 46 T HN 0.202 nan 8.240 nan 0.000 0.466 47 I N 1.914 122.431 120.570 -0.089 0.000 3.194 47 I HA 0.355 4.527 4.170 0.004 0.000 0.283 47 I C 0.491 176.552 176.117 -0.092 0.000 1.199 47 I CA -0.416 60.831 61.300 -0.090 0.000 1.328 47 I CB 0.236 38.166 38.000 -0.117 0.000 1.404 47 I HN 0.517 nan 8.210 nan 0.000 0.618 48 D N 3.144 123.506 120.400 -0.063 0.000 2.863 48 D HA 0.264 4.906 4.640 0.004 0.000 0.323 48 D C 1.145 177.417 176.300 -0.047 0.000 1.286 48 D CA -0.454 53.514 54.000 -0.053 0.000 0.921 48 D CB 0.097 40.889 40.800 -0.013 0.000 1.024 48 D HN 0.381 nan 8.370 nan 0.000 0.505 49 I N 0.646 121.084 120.570 -0.221 0.000 2.850 49 I HA 0.034 4.206 4.170 0.004 0.000 0.266 49 I C 1.696 177.530 176.117 -0.472 0.000 1.257 49 I CA 1.087 62.056 61.300 -0.551 0.000 1.465 49 I CB -1.085 36.365 38.000 -0.916 0.000 1.091 49 I HN 0.570 nan 8.210 nan 0.000 0.467 50 G N 0.085 108.833 108.800 -0.088 0.000 2.145 50 G HA2 -0.207 3.755 3.960 0.004 0.000 0.145 50 G HA3 -0.207 3.755 3.960 0.004 0.000 0.145 50 G C 0.135 175.319 174.900 0.473 0.000 1.017 50 G CA -0.552 44.652 45.100 0.172 0.000 0.682 50 G HN 0.130 nan 8.290 nan 0.000 0.504 51 F N 1.972 121.830 119.950 -0.154 0.000 2.772 51 F HA 0.457 4.986 4.527 0.004 0.000 0.302 51 F C 1.164 176.845 175.800 -0.199 0.000 1.136 51 F CA -1.319 56.565 58.000 -0.192 0.000 1.322 51 F CB 0.405 39.281 39.000 -0.207 0.000 0.967 51 F HN 0.059 nan 8.300 nan 0.000 0.513 52 S N 1.630 117.354 115.700 0.040 0.000 2.465 52 S HA 0.607 5.079 4.470 0.004 0.000 0.280 52 S C 0.482 175.061 174.600 -0.036 0.000 1.232 52 S CA -0.134 58.067 58.200 0.001 0.000 1.066 52 S CB 0.233 63.450 63.200 0.028 0.000 0.929 52 S HN 0.375 nan 8.310 nan 0.000 0.494 53 A N 3.190 125.948 122.820 -0.104 0.000 2.437 53 A HA 1.015 5.337 4.320 0.004 0.000 0.292 53 A C -0.843 176.793 177.584 0.086 0.000 1.173 53 A CA -0.904 51.016 52.037 -0.195 0.000 0.785 53 A CB 1.166 19.688 19.000 -0.797 0.000 1.351 53 A HN 0.907 nan 8.150 nan 0.000 0.431 54 F N -2.026 117.926 119.950 0.003 0.000 2.741 54 F HA 0.761 5.290 4.527 0.003 0.000 0.311 54 F C -1.119 174.814 175.800 0.222 0.000 1.149 54 F CA -1.015 57.046 58.000 0.101 0.000 0.930 54 F CB 1.259 40.291 39.000 0.052 0.000 1.312 54 F HN 0.493 nan 8.300 nan 0.000 0.450 55 K N 1.696 122.283 120.400 0.313 0.000 2.185 55 K HA 0.735 5.057 4.320 0.004 0.000 0.269 55 K C -1.957 174.798 176.600 0.258 0.000 0.987 55 K CA -0.509 55.884 56.287 0.177 0.000 0.865 55 K CB 1.493 34.075 32.500 0.136 0.000 1.090 55 K HN 0.751 nan 8.250 nan 0.000 0.450 56 L N 4.412 125.754 121.223 0.198 0.000 2.427 56 L HA 0.263 4.605 4.340 0.004 0.000 0.264 56 L C -0.911 176.129 176.870 0.282 0.000 0.989 56 L CA -0.028 54.965 54.840 0.255 0.000 0.865 56 L CB 1.343 43.549 42.059 0.245 0.000 1.209 56 L HN 0.874 nan 8.230 nan 0.000 0.430 57 E N 5.591 125.929 120.200 0.229 0.000 1.477 57 E HA -0.352 4.000 4.350 0.004 0.000 0.193 57 E C 0.669 177.397 176.600 0.214 0.000 1.137 57 E CA 1.239 57.756 56.400 0.195 0.000 0.566 57 E CB -0.388 29.409 29.700 0.163 0.000 1.013 57 E HN 0.988 nan 8.360 nan 0.000 0.267 58 N N 0.832 119.647 118.700 0.192 0.000 2.896 58 N HA -0.250 4.492 4.740 0.004 0.000 0.198 58 N C -1.039 174.573 175.510 0.170 0.000 1.061 58 N CA 1.803 54.884 53.050 0.052 0.000 1.096 58 N CB -1.371 37.021 38.487 -0.159 0.000 0.963 58 N HN 0.325 nan 8.380 nan 0.000 0.570 59 Y N 1.488 121.888 120.300 0.167 0.000 2.320 59 Y HA 0.608 5.160 4.550 0.003 0.000 0.324 59 Y C 1.071 176.972 175.900 0.001 0.000 1.190 59 Y CA -0.263 57.895 58.100 0.097 0.000 1.215 59 Y CB 0.954 39.434 38.460 0.033 0.000 1.221 59 Y HN -0.030 nan 8.280 nan 0.000 0.486 60 R N 3.173 123.725 120.500 0.086 0.000 2.371 60 R HA 0.487 4.829 4.340 0.004 0.000 0.312 60 R C -1.711 174.673 176.300 0.139 0.000 0.980 60 R CA -0.632 55.408 56.100 -0.099 0.000 0.867 60 R CB 0.696 30.610 30.300 -0.642 0.000 1.163 60 R HN 0.510 nan 8.270 nan 0.000 0.492 61 I N 1.719 122.271 120.570 -0.030 0.000 2.377 61 I HA 0.331 4.503 4.170 0.004 0.000 0.293 61 I C 0.371 176.345 176.117 -0.240 0.000 0.987 61 I CA -0.474 60.692 61.300 -0.223 0.000 1.185 61 I CB 1.997 39.574 38.000 -0.706 0.000 1.341 61 I HN 0.465 nan 8.210 nan 0.000 0.455 62 T N 4.279 118.732 114.554 -0.168 0.000 2.840 62 T HA 0.782 5.134 4.350 0.004 0.000 0.287 62 T C -0.699 173.944 174.700 -0.095 0.000 0.991 62 T CA -0.857 61.107 62.100 -0.227 0.000 0.964 62 T CB 1.041 69.701 68.868 -0.346 0.000 0.954 62 T HN 0.323 nan 8.240 nan 0.000 0.438 63 L N 1.712 122.922 121.223 -0.022 0.000 2.307 63 L HA 0.719 5.061 4.340 0.004 0.000 0.284 63 L C 0.311 177.179 176.870 -0.003 0.000 1.023 63 L CA -1.489 53.364 54.840 0.021 0.000 0.810 63 L CB 0.888 43.009 42.059 0.103 0.000 1.231 63 L HN 0.530 nan 8.230 nan 0.000 0.423 64 V N 3.175 123.078 119.914 -0.018 0.000 2.377 64 V HA 0.201 4.323 4.120 0.004 0.000 0.254 64 V C -0.363 175.657 176.094 -0.123 0.000 1.060 64 V CA 0.141 62.414 62.300 -0.046 0.000 1.068 64 V CB -0.113 31.690 31.823 -0.033 0.000 1.113 64 V HN 1.034 nan 8.190 nan 0.000 0.484 65 D N 6.199 126.548 120.400 -0.086 0.000 2.441 65 D HA 0.651 5.293 4.640 0.004 0.000 0.231 65 D C -0.042 176.208 176.300 -0.083 0.000 1.073 65 D CA -0.046 53.887 54.000 -0.112 0.000 0.850 65 D CB 1.591 42.364 40.800 -0.045 0.000 1.062 65 D HN 0.694 nan 8.370 nan 0.000 0.524 66 A N 4.169 126.911 122.820 -0.131 0.000 2.264 66 A HA 0.645 4.967 4.320 0.004 0.000 0.304 66 A C -1.547 176.016 177.584 -0.036 0.000 1.100 66 A CA -1.017 50.980 52.037 -0.068 0.000 0.839 66 A CB 0.743 19.689 19.000 -0.089 0.000 1.121 66 A HN 0.665 nan 8.150 nan 0.000 0.496 67 P HA 0.139 nan 4.420 nan 0.000 0.211 67 P C 0.727 178.036 177.300 0.015 0.000 1.150 67 P CA 0.931 64.034 63.100 0.004 0.000 0.896 67 P CB 0.103 31.807 31.700 0.007 0.000 0.764 68 G N -0.573 108.238 108.800 0.018 0.000 2.335 68 G HA2 0.236 4.198 3.960 0.004 0.000 0.314 68 G HA3 0.236 4.198 3.960 0.004 0.000 0.314 68 G C 0.430 175.371 174.900 0.068 0.000 1.129 68 G CA -0.023 45.101 45.100 0.041 0.000 0.912 68 G HN 0.221 nan 8.290 nan 0.000 0.443 69 H N 3.644 122.721 119.070 0.012 0.000 1.689 69 H HA -0.422 4.136 4.556 0.003 0.000 0.129 69 H C 2.712 178.066 175.328 0.043 0.000 1.102 69 H CA 3.818 59.895 56.048 0.048 0.000 1.817 69 H CB -0.370 29.410 29.762 0.030 0.000 2.178 69 H HN 0.622 nan 8.280 nan 0.000 0.942 70 A N 0.140 122.914 122.820 -0.077 0.000 1.985 70 A HA -0.330 3.992 4.320 0.004 0.000 0.223 70 A C 2.161 179.686 177.584 -0.098 0.000 1.189 70 A CA 2.481 54.453 52.037 -0.108 0.000 0.658 70 A CB -0.847 18.174 19.000 0.036 0.000 0.820 70 A HN 0.765 nan 8.150 nan 0.000 0.464 71 D N -0.419 119.949 120.400 -0.053 0.000 2.077 71 D HA -0.139 4.503 4.640 0.004 0.000 0.193 71 D C 1.847 178.109 176.300 -0.063 0.000 0.989 71 D CA 1.143 55.119 54.000 -0.039 0.000 0.831 71 D CB -0.791 39.997 40.800 -0.020 0.000 0.979 71 D HN 0.239 nan 8.370 nan 0.000 0.449 72 L N 0.838 122.009 121.223 -0.087 0.000 2.030 72 L HA -0.239 4.103 4.340 0.004 0.000 0.222 72 L C 2.214 179.026 176.870 -0.097 0.000 1.082 72 L CA 1.415 56.187 54.840 -0.114 0.000 0.785 72 L CB -1.097 40.887 42.059 -0.125 0.000 0.895 72 L HN 0.022 nan 8.230 nan 0.000 0.439 73 I N -0.569 119.893 120.570 -0.179 0.000 2.069 73 I HA -0.344 3.828 4.170 0.004 0.000 0.237 73 I C 2.657 178.749 176.117 -0.042 0.000 1.053 73 I CA 1.706 62.916 61.300 -0.150 0.000 1.311 73 I CB -0.591 37.292 38.000 -0.195 0.000 1.030 73 I HN 0.187 nan 8.210 nan 0.000 0.398 74 R N 0.252 120.734 120.500 -0.031 0.000 2.113 74 R HA -0.250 4.092 4.340 0.004 0.000 0.244 74 R C 2.328 178.651 176.300 0.038 0.000 1.142 74 R CA 1.891 57.998 56.100 0.011 0.000 0.953 74 R CB -0.859 29.444 30.300 0.005 0.000 0.860 74 R HN 0.497 nan 8.270 nan 0.000 0.438 75 A N 0.056 122.891 122.820 0.024 0.000 1.896 75 A HA -0.264 4.058 4.320 0.004 0.000 0.220 75 A C 2.268 179.907 177.584 0.091 0.000 1.206 75 A CA 2.474 54.537 52.037 0.044 0.000 0.647 75 A CB -0.989 18.012 19.000 0.003 0.000 0.828 75 A HN 0.193 nan 8.150 nan 0.000 0.455 76 V N -0.488 119.502 119.914 0.127 0.000 2.255 76 V HA -0.216 3.906 4.120 0.004 0.000 0.243 76 V C 2.446 178.695 176.094 0.258 0.000 1.038 76 V CA 1.707 64.133 62.300 0.211 0.000 1.008 76 V CB -1.650 30.294 31.823 0.202 0.000 0.645 76 V HN 0.370 nan 8.190 nan 0.000 0.449 77 V N 1.518 121.587 119.914 0.257 0.000 2.252 77 V HA -0.366 3.756 4.120 0.004 0.000 0.255 77 V C 2.823 178.999 176.094 0.136 0.000 1.071 77 V CA 2.858 65.323 62.300 0.275 0.000 1.050 77 V CB -1.597 30.322 31.823 0.159 0.000 0.654 77 V HN 0.724 nan 8.190 nan 0.000 0.448 78 S N 1.408 117.168 115.700 0.100 0.000 2.335 78 S HA -0.026 4.446 4.470 0.004 0.000 0.216 78 S C 1.571 176.208 174.600 0.062 0.000 1.032 78 S CA 1.166 59.406 58.200 0.066 0.000 1.000 78 S CB -0.522 62.715 63.200 0.061 0.000 0.928 78 S HN 0.850 nan 8.310 nan 0.000 0.434 79 A N 0.850 123.719 122.820 0.082 0.000 3.163 79 A HA 0.814 5.136 4.320 0.004 0.000 0.283 79 A C 1.527 179.166 177.584 0.092 0.000 1.412 79 A CA 0.424 52.506 52.037 0.076 0.000 1.053 79 A CB -1.045 18.001 19.000 0.076 0.000 1.082 79 A HN 0.767 nan 8.150 nan 0.000 0.639 80 A N 1.486 124.349 122.820 0.072 0.000 1.829 80 A HA -0.171 4.151 4.320 0.004 0.000 0.216 80 A C 1.550 179.162 177.584 0.047 0.000 1.207 80 A CA 1.639 53.718 52.037 0.070 0.000 0.622 80 A CB -0.693 18.211 19.000 -0.159 0.000 0.846 80 A HN 0.653 nan 8.150 nan 0.000 0.447 81 D N -0.631 119.768 120.400 -0.003 0.000 2.413 81 D HA -0.009 4.633 4.640 0.004 0.000 0.262 81 D C 0.715 177.033 176.300 0.030 0.000 1.254 81 D CA 0.338 54.344 54.000 0.009 0.000 0.942 81 D CB -0.165 40.628 40.800 -0.011 0.000 0.937 81 D HN 0.324 nan 8.370 nan 0.000 0.508 82 I N -0.467 120.133 120.570 0.051 0.000 4.530 82 I HA 0.144 4.316 4.170 0.004 0.000 0.318 82 I C 1.022 177.182 176.117 0.072 0.000 1.257 82 I CA -0.314 61.019 61.300 0.054 0.000 1.301 82 I CB 0.018 38.050 38.000 0.053 0.000 1.297 82 I HN 0.013 nan 8.210 nan 0.000 0.451 83 I N 3.603 124.230 120.570 0.096 0.000 2.455 83 I HA -0.062 4.110 4.170 0.004 0.000 0.303 83 I C 0.932 177.112 176.117 0.105 0.000 1.180 83 I CA -0.023 61.349 61.300 0.120 0.000 1.469 83 I CB -0.055 38.051 38.000 0.177 0.000 1.480 83 I HN 0.122 nan 8.210 nan 0.000 0.669 84 D N 4.671 125.123 120.400 0.087 0.000 2.104 84 D HA -0.090 4.552 4.640 0.004 0.000 0.194 84 D C 0.353 176.697 176.300 0.073 0.000 0.994 84 D CA 1.188 55.233 54.000 0.075 0.000 0.830 84 D CB 0.053 40.898 40.800 0.075 0.000 0.959 84 D HN 0.351 nan 8.370 nan 0.000 0.452 85 L N -1.415 119.857 121.223 0.082 0.000 2.472 85 L HA 0.681 5.023 4.340 0.004 0.000 0.260 85 L C -2.099 174.850 176.870 0.131 0.000 0.963 85 L CA -1.097 53.792 54.840 0.080 0.000 0.829 85 L CB 2.208 44.294 42.059 0.045 0.000 1.348 85 L HN -0.043 nan 8.230 nan 0.000 0.408 86 A N 4.481 127.386 122.820 0.143 0.000 2.357 86 A HA 0.713 5.035 4.320 0.004 0.000 0.295 86 A C -1.525 176.174 177.584 0.192 0.000 1.121 86 A CA -0.483 51.706 52.037 0.253 0.000 0.742 86 A CB 0.948 20.134 19.000 0.311 0.000 1.181 86 A HN 0.871 nan 8.150 nan 0.000 0.454 87 L N 2.441 123.792 121.223 0.214 0.000 2.288 87 L HA 0.565 4.907 4.340 0.004 0.000 0.283 87 L C -0.017 176.976 176.870 0.204 0.000 1.072 87 L CA -0.236 54.698 54.840 0.157 0.000 0.862 87 L CB -0.732 41.395 42.059 0.113 0.000 1.245 87 L HN 0.531 nan 8.230 nan 0.000 0.432 88 I N 2.282 122.962 120.570 0.184 0.000 3.045 88 I HA 0.181 4.353 4.170 0.004 0.000 0.288 88 I C 0.061 176.276 176.117 0.163 0.000 1.238 88 I CA -0.052 61.373 61.300 0.209 0.000 1.396 88 I CB 0.824 38.899 38.000 0.125 0.000 1.355 88 I HN 0.346 nan 8.210 nan 0.000 0.601 89 V N 5.210 125.231 119.914 0.178 0.000 2.760 89 V HA 0.445 4.567 4.120 0.004 0.000 0.309 89 V C -0.541 175.654 176.094 0.168 0.000 1.077 89 V CA -0.674 61.711 62.300 0.142 0.000 0.910 89 V CB 2.230 34.137 31.823 0.140 0.000 1.008 89 V HN 0.511 nan 8.190 nan 0.000 0.424 90 V N 3.152 123.116 119.914 0.082 0.000 2.638 90 V HA 0.542 4.664 4.120 0.004 0.000 0.306 90 V C -0.499 175.464 176.094 -0.218 0.000 1.052 90 V CA -0.488 61.805 62.300 -0.012 0.000 0.885 90 V CB 1.976 33.797 31.823 -0.004 0.000 0.999 90 V HN 0.997 nan 8.190 nan 0.000 0.424 91 D N 5.722 125.730 120.400 -0.653 0.000 2.357 91 D HA 0.175 4.817 4.640 0.004 0.000 0.265 91 D C 1.294 177.427 176.300 -0.278 0.000 1.334 91 D CA 0.742 54.461 54.000 -0.467 0.000 0.984 91 D CB 1.440 41.851 40.800 -0.648 0.000 1.077 91 D HN 0.899 nan 8.370 nan 0.000 0.514 92 A N 6.218 128.954 122.820 -0.140 0.000 1.916 92 A HA -0.322 4.000 4.320 0.004 0.000 0.224 92 A C 2.166 179.698 177.584 -0.086 0.000 1.366 92 A CA 1.603 53.591 52.037 -0.082 0.000 0.692 92 A CB -0.416 18.564 19.000 -0.033 0.000 0.841 92 A HN 0.562 nan 8.150 nan 0.000 0.480 93 K N -0.153 120.196 120.400 -0.085 0.000 2.001 93 K HA -0.186 4.137 4.320 0.004 0.000 0.214 93 K C 1.803 178.359 176.600 -0.074 0.000 1.050 93 K CA 2.055 58.302 56.287 -0.067 0.000 0.934 93 K CB -0.495 31.973 32.500 -0.054 0.000 0.718 93 K HN 0.912 nan 8.250 nan 0.000 0.443 94 E N -0.424 119.713 120.200 -0.104 0.000 2.474 94 E HA 0.199 4.552 4.350 0.004 0.000 0.195 94 E C 0.976 177.512 176.600 -0.107 0.000 1.039 94 E CA 0.281 56.629 56.400 -0.086 0.000 0.881 94 E CB -0.074 29.590 29.700 -0.059 0.000 0.970 94 E HN 0.216 nan 8.360 nan 0.000 0.486 95 G N 3.157 111.865 108.800 -0.155 0.000 2.566 95 G HA2 -0.303 3.659 3.960 0.004 0.000 0.308 95 G HA3 -0.303 3.659 3.960 0.004 0.000 0.308 95 G C -2.062 172.796 174.900 -0.070 0.000 1.317 95 G CA 0.005 45.029 45.100 -0.126 0.000 0.930 95 G HN 0.288 nan 8.290 nan 0.000 0.547 96 P HA 0.142 nan 4.420 nan 0.000 0.268 96 P C -0.258 177.053 177.300 0.017 0.000 1.189 96 P CA 0.806 63.934 63.100 0.046 0.000 0.771 96 P CB 0.606 32.315 31.700 0.014 0.000 0.822 97 K N 0.886 121.271 120.400 -0.025 0.000 2.367 97 K HA 0.308 4.631 4.320 0.004 0.000 0.272 97 K C 1.530 178.105 176.600 -0.042 0.000 1.046 97 K CA -0.677 55.519 56.287 -0.152 0.000 0.895 97 K CB -0.159 31.946 32.500 -0.658 0.000 1.512 97 K HN 0.196 nan 8.250 nan 0.000 0.433 98 T N 1.742 116.296 114.554 0.001 0.000 2.622 98 T HA -0.163 4.189 4.350 0.004 0.000 0.266 98 T C 1.725 176.456 174.700 0.052 0.000 1.047 98 T CA 1.773 63.894 62.100 0.035 0.000 1.159 98 T CB -0.043 68.842 68.868 0.029 0.000 0.863 98 T HN 0.384 nan 8.240 nan 0.000 0.422 99 Q N 0.434 120.282 119.800 0.079 0.000 1.967 99 Q HA -0.183 4.159 4.340 0.004 0.000 0.210 99 Q C 2.763 178.672 176.000 -0.150 0.000 1.005 99 Q CA 2.277 58.058 55.803 -0.037 0.000 0.862 99 Q CB -0.789 27.821 28.738 -0.214 0.000 0.939 99 Q HN 0.730 nan 8.270 nan 0.000 0.417 100 T N -1.260 113.206 114.554 -0.146 0.000 2.718 100 T HA -0.285 4.067 4.350 0.004 0.000 0.266 100 T C 1.742 176.417 174.700 -0.043 0.000 1.033 100 T CA 1.470 63.493 62.100 -0.129 0.000 1.151 100 T CB -1.251 67.647 68.868 0.050 0.000 0.853 100 T HN 0.490 nan 8.240 nan 0.000 0.466 101 G N 1.569 110.372 108.800 0.005 0.000 2.524 101 G HA2 -0.165 3.797 3.960 0.004 0.000 0.215 101 G HA3 -0.165 3.797 3.960 0.004 0.000 0.215 101 G C 1.347 176.296 174.900 0.081 0.000 1.239 101 G CA 0.874 45.997 45.100 0.038 0.000 0.798 101 G HN 0.633 nan 8.290 nan 0.000 0.557 102 E N 0.094 120.371 120.200 0.130 0.000 2.132 102 E HA -0.330 4.022 4.350 0.004 0.000 0.218 102 E C 2.230 178.957 176.600 0.212 0.000 1.058 102 E CA 1.833 58.351 56.400 0.197 0.000 0.882 102 E CB -0.425 29.459 29.700 0.306 0.000 0.774 102 E HN 0.536 nan 8.360 nan 0.000 0.467 103 H N -0.260 118.825 119.070 0.024 0.000 2.400 103 H HA -0.183 4.375 4.556 0.003 0.000 0.295 103 H C 2.062 177.290 175.328 -0.167 0.000 1.118 103 H CA 1.399 57.390 56.048 -0.095 0.000 1.256 103 H CB -0.321 29.413 29.762 -0.046 0.000 1.365 103 H HN 0.162 nan 8.280 nan 0.000 0.502 104 M N -0.135 119.494 119.600 0.048 0.000 2.399 104 M HA -0.201 4.281 4.480 0.004 0.000 0.263 104 M C 2.462 178.717 176.300 -0.074 0.000 1.067 104 M CA 1.451 56.735 55.300 -0.026 0.000 1.084 104 M CB -1.099 31.500 32.600 -0.001 0.000 1.252 104 M HN 0.244 nan 8.290 nan 0.000 0.454 105 L N -0.005 121.204 121.223 -0.024 0.000 1.987 105 L HA -0.336 4.006 4.340 0.004 0.000 0.230 105 L C 2.377 179.237 176.870 -0.017 0.000 1.089 105 L CA 1.788 56.627 54.840 -0.002 0.000 0.802 105 L CB -0.907 41.232 42.059 0.134 0.000 0.905 105 L HN 0.312 nan 8.230 nan 0.000 0.441 106 I N -0.550 119.956 120.570 -0.106 0.000 2.224 106 I HA -0.432 3.740 4.170 0.004 0.000 0.223 106 I C 2.420 178.226 176.117 -0.519 0.000 0.979 106 I CA 1.907 62.960 61.300 -0.411 0.000 1.295 106 I CB -0.672 37.053 38.000 -0.458 0.000 1.002 106 I HN 0.252 nan 8.210 nan 0.000 0.381 107 L N 0.158 121.103 121.223 -0.463 0.000 2.230 107 L HA -0.325 4.017 4.340 0.004 0.000 0.217 107 L C 2.117 178.870 176.870 -0.195 0.000 1.090 107 L CA 1.790 56.416 54.840 -0.356 0.000 0.771 107 L CB -0.991 40.844 42.059 -0.374 0.000 0.892 107 L HN 0.514 nan 8.230 nan 0.000 0.438 108 D N -0.616 119.665 120.400 -0.199 0.000 2.083 108 D HA -0.212 4.430 4.640 0.004 0.000 0.199 108 D C 2.145 178.389 176.300 -0.093 0.000 0.980 108 D CA 1.373 55.274 54.000 -0.165 0.000 0.851 108 D CB -0.101 40.539 40.800 -0.267 0.000 0.997 108 D HN 0.272 nan 8.370 nan 0.000 0.449 109 H N -0.971 118.079 119.070 -0.034 0.000 2.437 109 H HA -0.179 4.379 4.556 0.004 0.000 0.296 109 H C 1.168 176.575 175.328 0.131 0.000 1.121 109 H CA 1.006 57.066 56.048 0.021 0.000 1.255 109 H CB -0.385 29.230 29.762 -0.245 0.000 1.366 109 H HN 0.287 nan 8.280 nan 0.000 0.512 110 F N 1.062 120.939 119.950 -0.123 0.000 2.663 110 F HA 0.090 4.619 4.527 0.003 0.000 0.299 110 F C 1.380 177.163 175.800 -0.029 0.000 1.143 110 F CA -0.779 57.163 58.000 -0.097 0.000 1.387 110 F CB -1.053 37.888 39.000 -0.099 0.000 1.019 110 F HN 0.132 nan 8.300 nan 0.000 0.523 111 N N 1.428 120.234 118.700 0.176 0.000 2.654 111 N HA -0.287 4.455 4.740 0.004 0.000 0.248 111 N C -0.013 175.544 175.510 0.078 0.000 1.116 111 N CA 0.326 53.438 53.050 0.105 0.000 0.730 111 N CB -0.830 37.719 38.487 0.103 0.000 1.040 111 N HN 0.329 nan 8.380 nan 0.000 0.548 112 I N 2.170 122.788 120.570 0.080 0.000 2.452 112 I HA 0.110 4.282 4.170 0.004 0.000 0.287 112 I C -1.586 174.540 176.117 0.016 0.000 1.079 112 I CA -1.410 59.923 61.300 0.055 0.000 1.387 112 I CB 0.844 38.876 38.000 0.054 0.000 1.404 112 I HN 0.008 nan 8.210 nan 0.000 0.522 113 P HA 0.119 nan 4.420 nan 0.000 0.267 113 P C -0.739 176.568 177.300 0.011 0.000 1.205 113 P CA 0.191 63.300 63.100 0.014 0.000 0.765 113 P CB 0.727 32.441 31.700 0.023 0.000 0.828 114 I N 0.297 120.866 120.570 -0.001 0.000 2.797 114 I HA 0.513 4.685 4.170 0.004 0.000 0.307 114 I C 0.145 176.271 176.117 0.015 0.000 1.033 114 I CA -1.232 60.071 61.300 0.004 0.000 1.071 114 I CB 2.045 40.032 38.000 -0.022 0.000 1.255 114 I HN 0.047 nan 8.210 nan 0.000 0.445 115 I N 4.127 124.716 120.570 0.031 0.000 3.426 115 I HA 0.149 4.321 4.170 0.004 0.000 0.329 115 I C 0.201 176.336 176.117 0.030 0.000 1.553 115 I CA -0.423 60.893 61.300 0.027 0.000 1.019 115 I CB 0.614 38.631 38.000 0.029 0.000 1.376 115 I HN 0.439 nan 8.210 nan 0.000 0.525 116 V N 2.410 122.343 119.914 0.031 0.000 3.597 116 V HA -0.233 3.890 4.120 0.004 0.000 0.272 116 V C 0.399 176.512 176.094 0.031 0.000 1.171 116 V CA 0.833 63.154 62.300 0.035 0.000 1.229 116 V CB -0.922 30.913 31.823 0.021 0.000 0.726 116 V HN 0.184 nan 8.190 nan 0.000 0.370 117 V N 7.308 127.248 119.914 0.043 0.000 2.407 117 V HA 0.446 4.568 4.120 0.004 0.000 0.291 117 V C 0.162 176.275 176.094 0.032 0.000 1.018 117 V CA -0.601 61.718 62.300 0.030 0.000 0.842 117 V CB 1.841 33.681 31.823 0.028 0.000 0.996 117 V HN 0.742 nan 8.190 nan 0.000 0.426 118 I N 3.417 123.998 120.570 0.018 0.000 2.496 118 I HA 0.611 4.783 4.170 0.004 0.000 0.285 118 I C 0.663 176.788 176.117 0.013 0.000 1.080 118 I CA 0.265 61.568 61.300 0.005 0.000 1.404 118 I CB 0.977 38.975 38.000 -0.003 0.000 1.403 118 I HN 0.653 nan 8.210 nan 0.000 0.539 119 T N 2.202 116.756 114.554 0.002 0.000 2.797 119 T HA 0.429 4.782 4.350 0.004 0.000 0.267 119 T C -0.050 174.653 174.700 0.005 0.000 0.986 119 T CA -1.116 60.994 62.100 0.017 0.000 0.999 119 T CB 0.260 69.144 68.868 0.027 0.000 1.508 119 T HN 0.671 nan 8.240 nan 0.000 0.595 120 K N 0.721 121.131 120.400 0.016 0.000 4.075 120 K HA -0.124 4.198 4.320 0.004 0.000 0.278 120 K C -0.277 176.327 176.600 0.006 0.000 0.862 120 K CA 0.407 56.699 56.287 0.008 0.000 0.762 120 K CB -1.788 30.707 32.500 -0.009 0.000 1.660 120 K HN 0.519 nan 8.250 nan 0.000 0.437 121 S N 0.546 116.266 115.700 0.033 0.000 2.711 121 S HA 0.029 4.501 4.470 0.004 0.000 0.247 121 S C 0.281 174.885 174.600 0.007 0.000 1.079 121 S CA -0.468 57.755 58.200 0.038 0.000 1.050 121 S CB 0.181 63.450 63.200 0.115 0.000 0.885 121 S HN 0.572 nan 8.310 nan 0.000 0.498 122 D N 1.298 121.695 120.400 -0.005 0.000 2.424 122 D HA 0.062 4.704 4.640 0.004 0.000 0.220 122 D C -0.188 176.088 176.300 -0.041 0.000 1.150 122 D CA -0.300 53.682 54.000 -0.030 0.000 0.831 122 D CB -0.285 40.511 40.800 -0.007 0.000 0.981 122 D HN 0.491 nan 8.370 nan 0.000 0.500 123 N N 0.287 118.964 118.700 -0.038 0.000 2.805 123 N HA 0.429 5.172 4.740 0.004 0.000 0.216 123 N C -1.262 174.225 175.510 -0.037 0.000 1.447 123 N CA -0.654 52.373 53.050 -0.037 0.000 0.785 123 N CB 0.920 39.392 38.487 -0.026 0.000 1.458 123 N HN 0.174 nan 8.380 nan 0.000 0.547 124 A N -0.303 122.488 122.820 -0.048 0.000 2.604 124 A HA 0.908 5.230 4.320 0.004 0.000 0.295 124 A C -0.161 177.392 177.584 -0.051 0.000 1.067 124 A CA -0.447 51.565 52.037 -0.042 0.000 0.683 124 A CB 0.990 19.971 19.000 -0.032 0.000 1.281 124 A HN 0.528 nan 8.150 nan 0.000 0.407 125 G N -0.447 108.329 108.800 -0.040 0.000 2.477 125 G HA2 0.467 4.429 3.960 0.004 0.000 0.304 125 G HA3 0.467 4.429 3.960 0.004 0.000 0.304 125 G C 0.705 175.583 174.900 -0.036 0.000 1.175 125 G CA 0.519 45.594 45.100 -0.042 0.000 0.907 125 G HN 0.742 nan 8.290 nan 0.000 0.509 126 T N 0.610 115.142 114.554 -0.037 0.000 2.720 126 T HA -0.154 4.198 4.350 0.004 0.000 0.268 126 T C 2.309 177.005 174.700 -0.006 0.000 1.037 126 T CA 1.760 63.848 62.100 -0.020 0.000 1.144 126 T CB -0.106 68.752 68.868 -0.017 0.000 0.864 126 T HN 0.761 nan 8.240 nan 0.000 0.444 127 E N 2.316 122.510 120.200 -0.010 0.000 2.153 127 E HA -0.220 4.132 4.350 0.004 0.000 0.194 127 E C 1.668 178.264 176.600 -0.007 0.000 0.988 127 E CA 1.263 57.659 56.400 -0.006 0.000 0.811 127 E CB -0.400 29.295 29.700 -0.009 0.000 0.746 127 E HN 0.621 nan 8.360 nan 0.000 0.466 128 E N 0.828 121.021 120.200 -0.012 0.000 2.007 128 E HA -0.153 4.199 4.350 0.004 0.000 0.194 128 E C 2.279 178.874 176.600 -0.008 0.000 0.999 128 E CA 1.170 57.562 56.400 -0.014 0.000 0.811 128 E CB -0.182 29.507 29.700 -0.020 0.000 0.762 128 E HN 0.170 nan 8.360 nan 0.000 0.450 129 I N 1.988 122.558 120.570 -0.001 0.000 2.109 129 I HA -0.365 3.807 4.170 0.004 0.000 0.233 129 I C 2.214 178.337 176.117 0.010 0.000 1.005 129 I CA 1.705 63.012 61.300 0.012 0.000 1.294 129 I CB -1.304 36.719 38.000 0.038 0.000 1.005 129 I HN 0.122 nan 8.210 nan 0.000 0.392 130 K N 0.235 120.644 120.400 0.014 0.000 2.089 130 K HA -0.234 4.088 4.320 0.004 0.000 0.210 130 K C 2.036 178.638 176.600 0.003 0.000 1.048 130 K CA 1.410 57.703 56.287 0.011 0.000 0.926 130 K CB -0.856 31.651 32.500 0.011 0.000 0.714 130 K HN 0.384 nan 8.250 nan 0.000 0.448 131 R N 0.540 121.039 120.500 -0.001 0.000 2.133 131 R HA -0.143 4.199 4.340 0.004 0.000 0.247 131 R C 1.725 178.021 176.300 -0.008 0.000 1.151 131 R CA 1.994 58.091 56.100 -0.005 0.000 0.971 131 R CB -0.027 30.267 30.300 -0.009 0.000 0.866 131 R HN 0.268 nan 8.270 nan 0.000 0.447 132 T N -0.390 114.158 114.554 -0.009 0.000 2.898 132 T HA -0.080 4.272 4.350 0.004 0.000 0.241 132 T C 1.437 176.133 174.700 -0.007 0.000 1.024 132 T CA 0.754 62.846 62.100 -0.013 0.000 1.174 132 T CB -0.258 68.596 68.868 -0.023 0.000 0.873 132 T HN 0.362 nan 8.240 nan 0.000 0.422 133 E N 0.411 120.610 120.200 -0.001 0.000 2.200 133 E HA -0.313 4.039 4.350 0.004 0.000 0.211 133 E C 1.984 178.585 176.600 0.002 0.000 1.048 133 E CA 1.598 58.000 56.400 0.003 0.000 0.851 133 E CB -0.151 29.555 29.700 0.010 0.000 0.747 133 E HN 0.253 nan 8.360 nan 0.000 0.462 134 M N 0.289 119.890 119.600 0.001 0.000 2.081 134 M HA -0.073 4.409 4.480 0.004 0.000 0.261 134 M C 2.194 178.493 176.300 -0.001 0.000 1.075 134 M CA 0.859 56.159 55.300 0.000 0.000 1.133 134 M CB -0.488 32.112 32.600 0.001 0.000 1.330 134 M HN 0.235 nan 8.290 nan 0.000 0.414 135 I N 0.338 120.906 120.570 -0.004 0.000 2.229 135 I HA -0.360 3.812 4.170 0.004 0.000 0.250 135 I C 2.001 178.116 176.117 -0.004 0.000 1.096 135 I CA 1.834 63.131 61.300 -0.005 0.000 1.358 135 I CB -0.442 37.553 38.000 -0.009 0.000 1.047 135 I HN 0.308 nan 8.210 nan 0.000 0.422 136 M N 0.178 119.776 119.600 -0.003 0.000 2.062 136 M HA -0.192 4.290 4.480 0.004 0.000 0.259 136 M C 2.148 178.448 176.300 0.000 0.000 1.076 136 M CA 1.500 56.799 55.300 -0.000 0.000 1.122 136 M CB -1.583 31.018 32.600 0.001 0.000 1.312 136 M HN 0.140 nan 8.290 nan 0.000 0.412 137 K N 0.426 120.827 120.400 0.000 0.000 2.077 137 K HA -0.210 4.112 4.320 0.004 0.000 0.213 137 K C 2.153 178.753 176.600 -0.001 0.000 1.051 137 K CA 2.270 58.557 56.287 -0.000 0.000 0.929 137 K CB -0.776 31.724 32.500 0.000 0.000 0.715 137 K HN 0.343 nan 8.250 nan 0.000 0.451 138 S N 0.475 116.175 115.700 -0.000 0.000 2.369 138 S HA -0.176 4.296 4.470 0.004 0.000 0.225 138 S C 2.130 176.731 174.600 0.001 0.000 1.043 138 S CA 1.552 59.752 58.200 0.001 0.000 1.074 138 S CB -0.224 62.976 63.200 -0.000 0.000 0.962 138 S HN 0.312 nan 8.310 nan 0.000 0.433 139 I N 1.541 122.111 120.570 0.000 0.000 2.052 139 I HA -0.164 4.008 4.170 0.004 0.000 0.235 139 I C 2.492 178.609 176.117 0.000 0.000 1.046 139 I CA 1.422 62.722 61.300 0.001 0.000 1.308 139 I CB -1.649 36.352 38.000 0.002 0.000 1.031 139 I HN 0.411 nan 8.210 nan 0.000 0.395 140 L N 0.932 122.154 121.223 -0.002 0.000 2.119 140 L HA -0.337 4.005 4.340 0.004 0.000 0.226 140 L C 2.602 179.468 176.870 -0.006 0.000 1.093 140 L CA 2.386 57.222 54.840 -0.006 0.000 0.806 140 L CB -0.929 41.126 42.059 -0.006 0.000 0.902 140 L HN 0.344 nan 8.230 nan 0.000 0.444 141 Q N -0.562 119.237 119.800 -0.002 0.000 2.152 141 Q HA -0.212 4.130 4.340 0.004 0.000 0.206 141 Q C 2.405 178.409 176.000 0.008 0.000 0.985 141 Q CA 2.414 58.217 55.803 0.000 0.000 0.863 141 Q CB -0.476 28.264 28.738 0.003 0.000 0.904 141 Q HN 0.827 nan 8.270 nan 0.000 0.422 142 S N -0.997 114.710 115.700 0.011 0.000 2.368 142 S HA -0.097 4.375 4.470 0.004 0.000 0.224 142 S C 1.284 175.903 174.600 0.032 0.000 1.029 142 S CA 0.828 59.041 58.200 0.023 0.000 0.988 142 S CB -1.389 61.821 63.200 0.017 0.000 0.838 142 S HN 0.590 nan 8.310 nan 0.000 0.462 143 T N -0.017 114.546 114.554 0.015 0.000 2.788 143 T HA -0.003 4.349 4.350 0.004 0.000 0.333 143 T C 0.890 175.619 174.700 0.049 0.000 1.090 143 T CA 0.758 62.865 62.100 0.013 0.000 1.094 143 T CB 0.268 69.122 68.868 -0.023 0.000 0.999 143 T HN 0.481 nan 8.240 nan 0.000 0.549 144 H N 1.827 120.865 119.070 -0.054 0.000 2.287 144 H HA 0.173 4.731 4.556 0.003 0.000 0.309 144 H C 2.256 177.572 175.328 -0.021 0.000 1.059 144 H CA 2.241 58.273 56.048 -0.027 0.000 1.357 144 H CB -0.195 29.553 29.762 -0.022 0.000 1.409 144 H HN 0.739 nan 8.280 nan 0.000 0.515 145 N N 0.155 118.829 118.700 -0.042 0.000 2.081 145 N HA -0.047 4.695 4.740 0.004 0.000 0.191 145 N C -0.309 175.155 175.510 -0.077 0.000 1.053 145 N CA 0.391 53.390 53.050 -0.086 0.000 0.846 145 N CB 0.119 38.604 38.487 -0.005 0.000 1.032 145 N HN 0.114 nan 8.380 nan 0.000 0.431 146 L N 1.639 122.832 121.223 -0.050 0.000 2.418 146 L HA 0.193 4.535 4.340 0.004 0.000 0.274 146 L C 0.752 177.597 176.870 -0.041 0.000 1.135 146 L CA 0.914 55.729 54.840 -0.041 0.000 0.870 146 L CB 0.510 42.547 42.059 -0.038 0.000 1.154 146 L HN 0.323 nan 8.230 nan 0.000 0.462 147 K N 2.114 122.491 120.400 -0.039 0.000 2.570 147 K HA 0.086 4.408 4.320 0.004 0.000 0.201 147 K C 0.182 176.769 176.600 -0.023 0.000 1.730 147 K CA 0.286 56.554 56.287 -0.032 0.000 1.034 147 K CB 0.691 33.162 32.500 -0.047 0.000 1.471 147 K HN 0.790 nan 8.250 nan 0.000 0.608 148 N N -0.863 117.823 118.700 -0.023 0.000 2.217 148 N HA 0.083 4.825 4.740 0.004 0.000 0.239 148 N C -0.988 174.515 175.510 -0.012 0.000 1.330 148 N CA -0.484 52.556 53.050 -0.016 0.000 0.838 148 N CB 0.888 39.364 38.487 -0.018 0.000 1.287 148 N HN -0.154 nan 8.380 nan 0.000 0.498 149 S N 0.218 115.910 115.700 -0.013 0.000 2.568 149 S HA 0.249 4.721 4.470 0.004 0.000 0.282 149 S C 0.504 175.101 174.600 -0.005 0.000 1.338 149 S CA -0.583 57.611 58.200 -0.009 0.000 1.045 149 S CB 0.732 63.926 63.200 -0.010 0.000 0.873 149 S HN 0.279 nan 8.310 nan 0.000 0.516 150 S N 1.097 116.796 115.700 -0.003 0.000 2.592 150 S HA 0.372 4.844 4.470 0.004 0.000 0.256 150 S C 0.170 174.770 174.600 0.000 0.000 1.369 150 S CA -0.197 58.002 58.200 -0.002 0.000 0.984 150 S CB -0.096 63.102 63.200 -0.003 0.000 0.919 150 S HN 0.590 nan 8.310 nan 0.000 0.576 151 I N 0.954 121.523 120.570 -0.001 0.000 2.787 151 I HA 0.505 4.677 4.170 0.004 0.000 0.294 151 I C -1.145 174.969 176.117 -0.005 0.000 1.365 151 I CA -0.309 60.992 61.300 0.001 0.000 1.029 151 I CB 1.846 39.847 38.000 0.003 0.000 1.313 151 I HN 0.528 nan 8.210 nan 0.000 0.431 152 I N 7.271 127.837 120.570 -0.008 0.000 2.753 152 I HA 0.493 4.665 4.170 0.004 0.000 0.291 152 I C -2.948 173.157 176.117 -0.021 0.000 1.425 152 I CA -1.707 59.579 61.300 -0.024 0.000 1.039 152 I CB 3.296 41.268 38.000 -0.047 0.000 1.349 152 I HN 0.220 nan 8.210 nan 0.000 0.430 153 P HA 0.450 nan 4.420 nan 0.000 0.284 153 P C -1.130 176.155 177.300 -0.023 0.000 1.253 153 P CA -0.111 63.011 63.100 0.035 0.000 0.800 153 P CB 1.631 33.414 31.700 0.138 0.000 0.961 154 I N -1.941 118.656 120.570 0.045 0.000 3.352 154 I HA 0.705 4.877 4.170 0.004 0.000 0.316 154 I C -1.128 175.065 176.117 0.127 0.000 1.214 154 I CA -1.176 60.140 61.300 0.027 0.000 0.934 154 I CB 2.235 40.218 38.000 -0.029 0.000 1.310 154 I HN 0.293 nan 8.210 nan 0.000 0.475 155 S N 1.244 117.017 115.700 0.120 0.000 2.397 155 S HA 0.606 5.078 4.470 0.004 0.000 0.190 155 S C 0.445 175.086 174.600 0.068 0.000 1.100 155 S CA 0.072 58.336 58.200 0.107 0.000 1.150 155 S CB 0.976 64.265 63.200 0.148 0.000 1.302 155 S HN 1.144 nan 8.310 nan 0.000 0.417 156 A N 4.135 126.976 122.820 0.036 0.000 1.927 156 A HA -0.150 4.172 4.320 0.004 0.000 0.220 156 A C 2.040 179.637 177.584 0.022 0.000 1.185 156 A CA 2.409 54.456 52.037 0.017 0.000 0.639 156 A CB -0.760 18.244 19.000 0.007 0.000 0.820 156 A HN 0.791 nan 8.150 nan 0.000 0.451 157 K N -0.189 120.227 120.400 0.027 0.000 2.015 157 K HA -0.215 4.108 4.320 0.004 0.000 0.220 157 K C 2.094 178.708 176.600 0.024 0.000 1.055 157 K CA 3.092 59.392 56.287 0.021 0.000 0.951 157 K CB -0.904 31.608 32.500 0.020 0.000 0.725 157 K HN 0.649 nan 8.250 nan 0.000 0.449 158 T N -4.700 109.877 114.554 0.038 0.000 2.824 158 T HA 0.265 4.617 4.350 0.004 0.000 0.238 158 T C 1.603 176.334 174.700 0.052 0.000 1.067 158 T CA 0.794 62.920 62.100 0.042 0.000 1.286 158 T CB -0.312 68.586 68.868 0.050 0.000 0.980 158 T HN 0.374 nan 8.240 nan 0.000 0.414 159 G N 0.109 108.962 108.800 0.088 0.000 4.470 159 G HA2 0.139 4.101 3.960 0.004 0.000 0.220 159 G HA3 0.139 4.101 3.960 0.004 0.000 0.220 159 G C -0.255 174.715 174.900 0.116 0.000 0.780 159 G CA -0.537 44.605 45.100 0.071 0.000 0.977 159 G HN 0.501 nan 8.290 nan 0.000 0.749 160 F N 2.092 122.035 119.950 -0.011 0.000 2.496 160 F HA 0.451 4.980 4.527 0.003 0.000 0.344 160 F C 1.583 177.377 175.800 -0.010 0.000 1.155 160 F CA 1.541 59.536 58.000 -0.009 0.000 1.302 160 F CB 1.169 40.163 39.000 -0.009 0.000 1.159 160 F HN 0.688 nan 8.300 nan 0.000 0.595 161 G N 2.818 111.105 108.800 -0.855 0.000 2.216 161 G HA2 -0.305 3.658 3.960 0.004 0.000 0.269 161 G HA3 -0.305 3.658 3.960 0.004 0.000 0.269 161 G C 0.756 175.499 174.900 -0.262 0.000 0.981 161 G CA 0.656 45.381 45.100 -0.624 0.000 0.658 161 G HN 0.686 nan 8.290 nan 0.000 0.539 162 V N 0.739 120.556 119.914 -0.160 0.000 2.295 162 V HA -0.031 4.091 4.120 0.004 0.000 0.212 162 V C 2.417 178.457 176.094 -0.091 0.000 1.025 162 V CA 2.092 64.334 62.300 -0.097 0.000 1.060 162 V CB -0.717 31.071 31.823 -0.059 0.000 0.674 162 V HN 0.400 nan 8.190 nan 0.000 0.470 163 D N -0.295 120.066 120.400 -0.066 0.000 2.585 163 D HA -0.295 4.347 4.640 0.004 0.000 0.190 163 D C 2.144 178.412 176.300 -0.053 0.000 1.057 163 D CA 2.221 56.193 54.000 -0.046 0.000 0.900 163 D CB -0.239 40.543 40.800 -0.031 0.000 0.900 163 D HN 0.561 nan 8.370 nan 0.000 0.463 164 E N -0.511 119.638 120.200 -0.086 0.000 2.023 164 E HA -0.199 4.153 4.350 0.004 0.000 0.196 164 E C 2.318 178.875 176.600 -0.072 0.000 1.003 164 E CA 1.037 57.383 56.400 -0.089 0.000 0.809 164 E CB -0.521 29.090 29.700 -0.148 0.000 0.755 164 E HN 0.355 nan 8.360 nan 0.000 0.449 165 L N 1.964 123.135 121.223 -0.087 0.000 2.081 165 L HA -0.206 4.136 4.340 0.004 0.000 0.212 165 L C 2.405 179.256 176.870 -0.031 0.000 1.080 165 L CA 2.015 56.819 54.840 -0.059 0.000 0.754 165 L CB -0.693 41.328 42.059 -0.064 0.000 0.893 165 L HN 0.082 nan 8.230 nan 0.000 0.433 166 K N -0.081 120.301 120.400 -0.030 0.000 1.980 166 K HA -0.275 4.047 4.320 0.004 0.000 0.223 166 K C 1.832 178.440 176.600 0.014 0.000 1.052 166 K CA 2.547 58.835 56.287 0.001 0.000 0.974 166 K CB -0.392 32.109 32.500 0.001 0.000 0.734 166 K HN 0.612 nan 8.250 nan 0.000 0.447 167 N N 0.729 119.434 118.700 0.008 0.000 2.037 167 N HA -0.245 4.497 4.740 0.004 0.000 0.196 167 N C 1.883 177.393 175.510 0.000 0.000 1.034 167 N CA 1.377 54.434 53.050 0.011 0.000 0.861 167 N CB -0.366 38.124 38.487 0.006 0.000 1.039 167 N HN 0.158 nan 8.380 nan 0.000 0.427 168 L N 1.620 122.837 121.223 -0.011 0.000 2.081 168 L HA -0.141 4.201 4.340 0.004 0.000 0.212 168 L C 1.813 178.674 176.870 -0.016 0.000 1.080 168 L CA 1.388 56.220 54.840 -0.014 0.000 0.754 168 L CB -0.418 41.628 42.059 -0.022 0.000 0.893 168 L HN 0.245 nan 8.230 nan 0.000 0.433 169 I N -0.989 119.573 120.570 -0.014 0.000 2.072 169 I HA -0.340 3.832 4.170 0.004 0.000 0.235 169 I C 2.425 178.495 176.117 -0.079 0.000 1.058 169 I CA 1.748 63.033 61.300 -0.025 0.000 1.320 169 I CB -0.416 37.590 38.000 0.011 0.000 1.047 169 I HN 0.207 nan 8.210 nan 0.000 0.397 170 I N 0.574 121.095 120.570 -0.081 0.000 2.280 170 I HA -0.489 3.683 4.170 0.004 0.000 0.226 170 I C 2.607 178.669 176.117 -0.091 0.000 0.970 170 I CA 2.340 63.562 61.300 -0.130 0.000 1.279 170 I CB -0.813 37.190 38.000 0.005 0.000 0.984 170 I HN 0.332 nan 8.210 nan 0.000 0.382 171 T N 0.158 114.704 114.554 -0.014 0.000 2.684 171 T HA -0.271 4.081 4.350 0.004 0.000 0.267 171 T C 1.633 176.331 174.700 -0.002 0.000 1.032 171 T CA 2.328 64.434 62.100 0.009 0.000 1.155 171 T CB -0.426 68.448 68.868 0.010 0.000 0.857 171 T HN 0.493 nan 8.240 nan 0.000 0.457 172 T N 1.530 116.067 114.554 -0.028 0.000 2.915 172 T HA 0.115 4.467 4.350 0.004 0.000 0.269 172 T C 1.824 176.508 174.700 -0.027 0.000 1.071 172 T CA 0.664 62.751 62.100 -0.022 0.000 1.132 172 T CB -0.162 68.692 68.868 -0.023 0.000 0.878 172 T HN 0.331 nan 8.240 nan 0.000 0.479 173 L N 0.878 122.048 121.223 -0.088 0.000 2.341 173 L HA 0.083 4.425 4.340 0.004 0.000 0.214 173 L C 2.303 179.239 176.870 0.111 0.000 1.115 173 L CA 0.484 55.272 54.840 -0.088 0.000 0.820 173 L CB -0.376 41.380 42.059 -0.505 0.000 0.944 173 L HN 0.225 nan 8.230 nan 0.000 0.452 174 N N 0.520 119.297 118.700 0.129 0.000 2.270 174 N HA -0.110 4.632 4.740 0.004 0.000 0.181 174 N C 1.180 176.751 175.510 0.101 0.000 1.016 174 N CA 0.940 54.099 53.050 0.182 0.000 0.870 174 N CB -0.215 38.360 38.487 0.147 0.000 0.979 174 N HN 0.434 nan 8.380 nan 0.000 0.431 175 N N 1.274 120.013 118.700 0.064 0.000 2.494 175 N HA -0.003 4.739 4.740 0.004 0.000 0.182 175 N C 0.510 176.049 175.510 0.049 0.000 1.076 175 N CA 0.067 53.144 53.050 0.045 0.000 0.908 175 N CB 0.030 38.534 38.487 0.028 0.000 0.967 175 N HN 0.127 nan 8.380 nan 0.000 0.449 176 A N 1.045 123.904 122.820 0.065 0.000 2.450 176 A HA 0.180 4.502 4.320 0.004 0.000 0.255 176 A C 0.035 177.663 177.584 0.073 0.000 1.096 176 A CA -0.010 52.068 52.037 0.068 0.000 0.778 176 A CB 0.235 19.282 19.000 0.078 0.000 1.031 176 A HN -0.025 nan 8.150 nan 0.000 0.494 177 E N 2.254 122.487 120.200 0.054 0.000 2.267 177 E HA 0.319 4.671 4.350 0.004 0.000 0.241 177 E C -0.236 176.390 176.600 0.043 0.000 0.950 177 E CA -0.266 56.160 56.400 0.044 0.000 0.776 177 E CB 0.167 29.886 29.700 0.031 0.000 1.207 177 E HN 0.555 nan 8.360 nan 0.000 0.436 178 I N 1.163 121.763 120.570 0.050 0.000 2.406 178 I HA 0.351 4.523 4.170 0.004 0.000 0.293 178 I C -0.269 175.862 176.117 0.023 0.000 1.101 178 I CA -0.006 61.321 61.300 0.044 0.000 1.334 178 I CB 0.121 38.156 38.000 0.059 0.000 1.421 178 I HN 0.259 nan 8.210 nan 0.000 0.513 179 I N 7.240 127.821 120.570 0.018 0.000 2.382 179 I HA 0.389 4.561 4.170 0.004 0.000 0.285 179 I C -0.071 176.047 176.117 0.002 0.000 1.007 179 I CA -0.552 60.752 61.300 0.007 0.000 1.142 179 I CB 1.093 39.098 38.000 0.008 0.000 1.289 179 I HN 0.617 nan 8.210 nan 0.000 0.453 180 R N 4.580 125.074 120.500 -0.009 0.000 2.272 180 R HA 0.232 4.574 4.340 0.004 0.000 0.323 180 R C -0.196 176.088 176.300 -0.027 0.000 1.002 180 R CA -0.906 55.184 56.100 -0.017 0.000 0.900 180 R CB 0.888 31.173 30.300 -0.024 0.000 1.151 180 R HN 0.508 nan 8.270 nan 0.000 0.507 181 N N 1.480 120.165 118.700 -0.024 0.000 2.132 181 N HA -0.113 4.629 4.740 0.004 0.000 0.280 181 N C -0.208 175.273 175.510 -0.047 0.000 1.318 181 N CA 1.097 54.128 53.050 -0.031 0.000 0.822 181 N CB 0.767 39.234 38.487 -0.032 0.000 1.058 181 N HN 0.471 nan 8.380 nan 0.000 0.489 182 T N 2.072 116.599 114.554 -0.046 0.000 3.041 182 T HA 0.121 4.473 4.350 0.004 0.000 0.276 182 T C -0.553 174.116 174.700 -0.052 0.000 0.948 182 T CA -0.111 61.954 62.100 -0.059 0.000 0.885 182 T CB 0.381 69.213 68.868 -0.061 0.000 1.175 182 T HN 0.405 nan 8.240 nan 0.000 0.529 183 E N 3.097 123.277 120.200 -0.033 0.000 2.206 183 E HA 0.457 4.809 4.350 0.004 0.000 0.244 183 E C -0.377 176.221 176.600 -0.003 0.000 1.055 183 E CA -0.211 56.180 56.400 -0.015 0.000 0.970 183 E CB 0.334 30.032 29.700 -0.003 0.000 1.256 183 E HN 0.492 nan 8.360 nan 0.000 0.456 184 S N -0.167 115.519 115.700 -0.024 0.000 2.595 184 S HA 0.247 4.719 4.470 0.004 0.000 0.270 184 S C -0.537 174.019 174.600 -0.073 0.000 1.145 184 S CA -1.200 56.987 58.200 -0.022 0.000 0.825 184 S CB 0.025 63.164 63.200 -0.101 0.000 1.107 184 S HN 0.337 nan 8.310 nan 0.000 0.461 185 Y N 1.525 121.868 120.300 0.071 0.000 2.833 185 Y HA 0.166 4.718 4.550 0.003 0.000 0.391 185 Y C 0.170 176.160 175.900 0.151 0.000 1.389 185 Y CA -0.963 57.190 58.100 0.087 0.000 1.817 185 Y CB -1.051 37.438 38.460 0.048 0.000 1.258 185 Y HN 0.634 nan 8.280 nan 0.000 0.488 186 F N 5.867 125.755 119.950 -0.104 0.000 2.350 186 F HA -0.117 4.412 4.527 0.003 0.000 0.420 186 F C 0.349 176.088 175.800 -0.101 0.000 0.939 186 F CA 0.144 58.072 58.000 -0.119 0.000 1.066 186 F CB 0.276 39.252 39.000 -0.040 0.000 0.876 186 F HN 0.695 nan 8.300 nan 0.000 0.515 187 K N 9.621 130.040 120.400 0.031 0.000 2.483 187 K HA 0.370 4.692 4.320 0.004 0.000 0.256 187 K C -1.206 175.369 176.600 -0.042 0.000 0.961 187 K CA -0.910 55.295 56.287 -0.137 0.000 0.873 187 K CB 1.259 33.678 32.500 -0.135 0.000 1.107 187 K HN 0.822 nan 8.250 nan 0.000 0.432 188 M N 7.102 126.579 119.600 -0.204 0.000 2.124 188 M HA 0.436 4.918 4.480 0.004 0.000 0.280 188 M C -2.744 173.522 176.300 -0.057 0.000 0.954 188 M CA -1.787 53.500 55.300 -0.022 0.000 0.958 188 M CB 2.025 34.689 32.600 0.107 0.000 1.611 188 M HN 0.305 nan 8.290 nan 0.000 0.449 189 P HA 0.242 nan 4.420 nan 0.000 0.274 189 P C -1.328 175.990 177.300 0.030 0.000 1.256 189 P CA -0.309 62.797 63.100 0.010 0.000 0.795 189 P CB 1.006 32.726 31.700 0.033 0.000 1.038 190 L N 1.833 123.076 121.223 0.033 0.000 2.305 190 L HA 0.268 4.610 4.340 0.004 0.000 0.284 190 L C 1.022 177.949 176.870 0.095 0.000 1.013 190 L CA -0.326 54.549 54.840 0.059 0.000 0.819 190 L CB 1.320 43.394 42.059 0.025 0.000 1.227 190 L HN 0.380 nan 8.230 nan 0.000 0.417 191 D N -0.331 120.169 120.400 0.167 0.000 2.389 191 D HA 0.076 4.718 4.640 0.004 0.000 0.206 191 D C 0.385 176.881 176.300 0.326 0.000 1.055 191 D CA 0.511 54.656 54.000 0.242 0.000 0.856 191 D CB 0.414 41.403 40.800 0.314 0.000 0.957 191 D HN 0.419 nan 8.370 nan 0.000 0.509 192 H N -0.984 118.126 119.070 0.067 0.000 2.960 192 H HA 0.719 5.277 4.556 0.003 0.000 0.323 192 H C -1.306 174.055 175.328 0.055 0.000 1.326 192 H CA -1.104 54.983 56.048 0.065 0.000 1.124 192 H CB 2.227 32.030 29.762 0.068 0.000 1.853 192 H HN 0.114 nan 8.280 nan 0.000 0.536 193 A N 0.975 123.919 122.820 0.208 0.000 2.590 193 A HA 0.550 4.872 4.320 0.004 0.000 0.294 193 A C -2.111 175.571 177.584 0.164 0.000 1.046 193 A CA -0.544 51.537 52.037 0.074 0.000 0.684 193 A CB 1.467 20.465 19.000 -0.002 0.000 1.279 193 A HN 0.644 nan 8.150 nan 0.000 0.415 194 F N -0.896 119.054 119.950 0.000 0.000 2.746 194 F HA 0.864 5.393 4.527 0.003 0.000 0.311 194 F C -3.451 172.341 175.800 -0.013 0.000 1.135 194 F CA -1.587 56.407 58.000 -0.010 0.000 0.954 194 F CB 1.211 40.208 39.000 -0.006 0.000 1.276 194 F HN 0.488 nan 8.300 nan 0.000 0.440 195 P HA 0.578 nan 4.420 nan 0.000 0.288 195 P C -1.702 175.695 177.300 0.161 0.000 1.300 195 P CA -0.505 62.593 63.100 -0.004 0.000 0.910 195 P CB 3.246 34.952 31.700 0.011 0.000 1.256 196 I N 1.493 122.098 120.570 0.058 0.000 2.478 196 I HA 0.204 4.376 4.170 0.004 0.000 0.287 196 I C 0.986 177.128 176.117 0.041 0.000 1.042 196 I CA -0.943 60.414 61.300 0.095 0.000 1.067 196 I CB 2.016 40.067 38.000 0.086 0.000 1.233 196 I HN 0.271 nan 8.210 nan 0.000 0.431 197 K N 5.423 125.849 120.400 0.042 0.000 1.990 197 K HA -0.174 4.148 4.320 0.004 0.000 0.225 197 K C 1.605 178.213 176.600 0.013 0.000 1.053 197 K CA 2.273 58.574 56.287 0.023 0.000 0.982 197 K CB -0.841 31.672 32.500 0.022 0.000 0.734 197 K HN 0.929 nan 8.250 nan 0.000 0.448 198 G N 0.411 109.220 108.800 0.015 0.000 2.721 198 G HA2 -0.318 3.644 3.960 0.004 0.000 0.218 198 G HA3 -0.318 3.644 3.960 0.004 0.000 0.218 198 G C 1.461 176.363 174.900 0.004 0.000 1.265 198 G CA 2.167 47.273 45.100 0.009 0.000 0.796 198 G HN 0.526 nan 8.290 nan 0.000 0.620 199 A N 0.105 122.926 122.820 0.003 0.000 2.255 199 A HA 0.483 4.805 4.320 0.004 0.000 0.206 199 A C 1.716 179.289 177.584 -0.019 0.000 1.193 199 A CA 1.257 53.291 52.037 -0.006 0.000 0.794 199 A CB -0.986 18.012 19.000 -0.003 0.000 0.794 199 A HN 2.089 nan 8.150 nan 0.000 0.481 200 G N -0.972 107.816 108.800 -0.019 0.000 2.512 200 G HA2 -0.101 3.861 3.960 0.004 0.000 0.240 200 G HA3 -0.101 3.861 3.960 0.004 0.000 0.240 200 G C 0.483 175.344 174.900 -0.065 0.000 1.246 200 G CA 0.495 45.574 45.100 -0.035 0.000 0.919 200 G HN 1.589 nan 8.290 nan 0.000 0.577 201 T N -2.510 111.988 114.554 -0.092 0.000 2.814 201 T HA 0.659 5.011 4.350 0.004 0.000 0.284 201 T C -0.214 174.343 174.700 -0.239 0.000 0.998 201 T CA 0.320 62.322 62.100 -0.163 0.000 0.935 201 T CB 1.616 70.399 68.868 -0.142 0.000 1.167 201 T HN 1.817 nan 8.240 nan 0.000 0.545 202 V N 1.601 121.279 119.914 -0.392 0.000 2.697 202 V HA 0.497 4.619 4.120 0.004 0.000 0.296 202 V C -0.077 175.773 176.094 -0.406 0.000 1.140 202 V CA -0.510 61.521 62.300 -0.447 0.000 0.921 202 V CB 1.503 32.862 31.823 -0.772 0.000 1.036 202 V HN 1.099 nan 8.190 nan 0.000 0.438 203 V N 2.573 122.383 119.914 -0.173 0.000 3.234 203 V HA 1.081 5.203 4.120 0.004 0.000 0.317 203 V C -0.116 176.004 176.094 0.042 0.000 1.147 203 V CA -0.289 61.974 62.300 -0.062 0.000 1.037 203 V CB 2.298 34.107 31.823 -0.022 0.000 1.148 203 V HN 1.081 nan 8.190 nan 0.000 0.455 204 T N -1.874 112.751 114.554 0.117 0.000 2.982 204 T HA 0.893 5.245 4.350 0.004 0.000 0.321 204 T C -0.288 174.532 174.700 0.199 0.000 1.229 204 T CA 0.067 62.298 62.100 0.218 0.000 1.044 204 T CB 1.059 70.088 68.868 0.269 0.000 1.184 204 T HN 2.206 nan 8.240 nan 0.000 0.477 205 G N 0.341 109.250 108.800 0.182 0.000 2.430 205 G HA2 0.574 4.536 3.960 0.004 0.000 0.300 205 G HA3 0.574 4.536 3.960 0.004 0.000 0.300 205 G C -1.528 173.423 174.900 0.085 0.000 1.330 205 G CA -0.749 44.431 45.100 0.133 0.000 0.813 205 G HN 0.851 nan 8.290 nan 0.000 0.487 206 T N 1.478 116.077 114.554 0.075 0.000 2.930 206 T HA 0.376 4.728 4.350 0.004 0.000 0.313 206 T C 0.491 175.243 174.700 0.086 0.000 1.019 206 T CA -0.251 61.882 62.100 0.055 0.000 1.004 206 T CB 0.631 69.515 68.868 0.026 0.000 0.987 206 T HN 0.530 nan 8.240 nan 0.000 0.456 207 I N 3.681 124.325 120.570 0.124 0.000 3.311 207 I HA -0.156 4.016 4.170 0.004 0.000 0.304 207 I C 1.145 177.318 176.117 0.093 0.000 1.245 207 I CA 0.154 61.558 61.300 0.173 0.000 1.369 207 I CB -0.171 37.890 38.000 0.102 0.000 1.433 207 I HN 0.571 nan 8.210 nan 0.000 0.525 208 N N 5.912 124.664 118.700 0.086 0.000 2.550 208 N HA -0.050 4.692 4.740 0.004 0.000 0.186 208 N C -0.538 174.969 175.510 -0.005 0.000 1.110 208 N CA 0.585 53.655 53.050 0.033 0.000 0.912 208 N CB 0.148 38.649 38.487 0.023 0.000 0.968 208 N HN 0.630 nan 8.380 nan 0.000 0.448 209 K N -2.666 117.733 120.400 -0.002 0.000 2.815 209 K HA 0.409 4.731 4.320 0.004 0.000 0.322 209 K C -0.577 175.986 176.600 -0.061 0.000 1.266 209 K CA -0.372 55.877 56.287 -0.064 0.000 1.076 209 K CB -0.203 32.221 32.500 -0.126 0.000 1.371 209 K HN 0.035 nan 8.250 nan 0.000 0.431 210 G N 1.425 110.171 108.800 -0.090 0.000 2.293 210 G HA2 0.333 4.295 3.960 0.004 0.000 0.282 210 G HA3 0.333 4.295 3.960 0.004 0.000 0.282 210 G C -1.960 172.797 174.900 -0.238 0.000 1.299 210 G CA -0.473 44.561 45.100 -0.110 0.000 1.018 210 G HN 0.699 nan 8.290 nan 0.000 0.478 211 I N -0.856 119.510 120.570 -0.341 0.000 2.842 211 I HA 0.628 4.800 4.170 0.004 0.000 0.297 211 I C -0.251 175.579 176.117 -0.478 0.000 1.380 211 I CA -0.940 60.126 61.300 -0.389 0.000 1.018 211 I CB 2.103 39.977 38.000 -0.210 0.000 1.311 211 I HN 0.820 nan 8.210 nan 0.000 0.439 212 V N 2.107 121.747 119.914 -0.457 0.000 2.686 212 V HA 0.621 4.743 4.120 0.004 0.000 0.306 212 V C -0.409 175.587 176.094 -0.163 0.000 1.065 212 V CA -0.990 61.116 62.300 -0.323 0.000 0.894 212 V CB 1.638 33.213 31.823 -0.413 0.000 1.004 212 V HN 0.635 nan 8.190 nan 0.000 0.424 213 K N 1.453 121.801 120.400 -0.086 0.000 2.095 213 K HA 0.527 4.849 4.320 0.004 0.000 0.252 213 K C 0.678 177.263 176.600 -0.024 0.000 0.977 213 K CA -0.720 55.536 56.287 -0.052 0.000 0.900 213 K CB 2.067 34.546 32.500 -0.035 0.000 1.060 213 K HN 0.709 nan 8.250 nan 0.000 0.449 214 V N -0.856 119.049 119.914 -0.015 0.000 3.431 214 V HA 0.107 4.229 4.120 0.004 0.000 0.303 214 V C 0.659 176.758 176.094 0.008 0.000 1.179 214 V CA 1.344 63.645 62.300 0.001 0.000 1.284 214 V CB -1.133 30.691 31.823 0.002 0.000 1.036 214 V HN 1.003 nan 8.190 nan 0.000 0.425 215 G N -0.737 108.069 108.800 0.010 0.000 2.800 215 G HA2 0.122 4.084 3.960 0.004 0.000 0.180 215 G HA3 0.122 4.084 3.960 0.004 0.000 0.180 215 G C -0.222 174.692 174.900 0.024 0.000 1.297 215 G CA -0.193 44.915 45.100 0.014 0.000 0.884 215 G HN 0.534 nan 8.290 nan 0.000 0.869 216 D N 2.133 122.551 120.400 0.031 0.000 2.601 216 D HA 0.158 4.800 4.640 0.004 0.000 0.229 216 D C 0.232 176.567 176.300 0.058 0.000 1.140 216 D CA 0.811 54.841 54.000 0.050 0.000 0.862 216 D CB 0.652 41.498 40.800 0.078 0.000 1.192 216 D HN 0.396 nan 8.370 nan 0.000 0.480 217 E N 1.912 122.144 120.200 0.052 0.000 2.035 217 E HA 0.369 4.721 4.350 0.004 0.000 0.271 217 E C -0.464 176.165 176.600 0.049 0.000 0.953 217 E CA -0.476 55.949 56.400 0.041 0.000 0.777 217 E CB 0.568 30.284 29.700 0.027 0.000 1.104 217 E HN 0.290 nan 8.360 nan 0.000 0.408 218 L N 2.099 123.351 121.223 0.049 0.000 2.319 218 L HA 0.548 4.890 4.340 0.004 0.000 0.267 218 L C 0.112 176.979 176.870 -0.005 0.000 1.011 218 L CA -1.179 53.679 54.840 0.030 0.000 0.818 218 L CB 1.116 43.191 42.059 0.026 0.000 1.316 218 L HN 0.316 nan 8.230 nan 0.000 0.432 219 K N -0.007 120.380 120.400 -0.021 0.000 2.221 219 K HA 0.642 4.964 4.320 0.004 0.000 0.243 219 K C -0.485 176.083 176.600 -0.053 0.000 0.968 219 K CA -0.890 55.378 56.287 -0.030 0.000 0.846 219 K CB 2.353 34.841 32.500 -0.021 0.000 1.141 219 K HN 0.431 nan 8.250 nan 0.000 0.434 220 V N 1.281 121.163 119.914 -0.052 0.000 2.096 220 V HA 0.071 4.193 4.120 0.004 0.000 0.259 220 V C 1.381 177.449 176.094 -0.045 0.000 1.420 220 V CA -0.641 61.623 62.300 -0.060 0.000 1.336 220 V CB -0.439 31.349 31.823 -0.059 0.000 1.394 220 V HN 0.893 nan 8.190 nan 0.000 0.494 221 L N 4.386 125.583 121.223 -0.044 0.000 2.230 221 L HA -0.150 4.192 4.340 0.004 0.000 0.223 221 L C -0.129 176.721 176.870 -0.033 0.000 1.091 221 L CA 2.978 57.796 54.840 -0.038 0.000 0.807 221 L CB -1.357 40.677 42.059 -0.041 0.000 0.896 221 L HN 0.487 nan 8.230 nan 0.000 0.445 222 P HA -0.152 nan 4.420 nan 0.000 0.219 222 P C 1.249 178.547 177.300 -0.003 0.000 1.146 222 P CA 2.240 65.330 63.100 -0.017 0.000 0.808 222 P CB -0.237 31.460 31.700 -0.005 0.000 0.779 223 I N -5.903 114.665 120.570 -0.004 0.000 3.597 223 I HA 0.346 4.518 4.170 0.004 0.000 0.323 223 I C -0.457 175.655 176.117 -0.008 0.000 1.535 223 I CA -0.873 60.431 61.300 0.006 0.000 1.028 223 I CB -0.977 37.035 38.000 0.020 0.000 1.354 223 I HN -0.285 nan 8.210 nan 0.000 0.544 224 N N 2.800 121.490 118.700 -0.017 0.000 2.750 224 N HA -0.214 4.528 4.740 0.004 0.000 0.307 224 N C -0.319 175.180 175.510 -0.017 0.000 1.174 224 N CA 0.723 53.761 53.050 -0.019 0.000 0.751 224 N CB -0.007 38.469 38.487 -0.018 0.000 1.005 224 N HN 0.627 nan 8.380 nan 0.000 0.570 225 M N 2.723 122.310 119.600 -0.022 0.000 3.818 225 M HA 0.017 4.499 4.480 0.004 0.000 0.444 225 M C 0.054 176.341 176.300 -0.022 0.000 1.948 225 M CA -0.375 54.913 55.300 -0.021 0.000 0.529 225 M CB 0.746 33.331 32.600 -0.025 0.000 1.861 225 M HN 0.537 nan 8.290 nan 0.000 0.502 226 S N 0.699 116.389 115.700 -0.016 0.000 2.572 226 S HA 0.001 4.473 4.470 0.004 0.000 0.305 226 S C 0.002 174.594 174.600 -0.013 0.000 1.264 226 S CA 0.782 58.975 58.200 -0.012 0.000 1.029 226 S CB 0.394 63.591 63.200 -0.005 0.000 0.734 226 S HN 0.652 nan 8.310 nan 0.000 0.478 227 T N 1.799 116.348 114.554 -0.007 0.000 2.739 227 T HA 0.555 4.907 4.350 0.004 0.000 0.303 227 T C -1.426 173.279 174.700 0.008 0.000 1.389 227 T CA -0.896 61.201 62.100 -0.005 0.000 1.001 227 T CB 1.509 70.369 68.868 -0.015 0.000 1.436 227 T HN 0.861 nan 8.240 nan 0.000 0.500 228 K N 2.218 122.624 120.400 0.009 0.000 2.640 228 K HA 0.519 4.841 4.320 0.004 0.000 0.245 228 K C -0.362 176.251 176.600 0.022 0.000 0.962 228 K CA -0.712 55.587 56.287 0.020 0.000 0.896 228 K CB 0.790 33.298 32.500 0.013 0.000 1.147 228 K HN 0.554 nan 8.250 nan 0.000 0.445 229 V N 3.115 123.053 119.914 0.041 0.000 2.486 229 V HA 0.035 4.158 4.120 0.004 0.000 0.290 229 V C 0.904 177.014 176.094 0.027 0.000 0.991 229 V CA -0.115 62.211 62.300 0.044 0.000 1.142 229 V CB 0.288 32.155 31.823 0.073 0.000 0.926 229 V HN 0.759 nan 8.190 nan 0.000 0.472 230 R N 2.539 123.050 120.500 0.017 0.000 2.265 230 R HA 0.290 4.633 4.340 0.004 0.000 0.194 230 R C 0.684 176.992 176.300 0.014 0.000 0.931 230 R CA 0.663 56.770 56.100 0.012 0.000 1.032 230 R CB 0.691 30.994 30.300 0.005 0.000 0.980 230 R HN 0.782 nan 8.270 nan 0.000 0.497 231 S N 0.144 115.855 115.700 0.019 0.000 2.605 231 S HA 0.494 4.966 4.470 0.004 0.000 0.279 231 S C -0.893 173.728 174.600 0.035 0.000 1.166 231 S CA -0.681 57.534 58.200 0.024 0.000 0.975 231 S CB 0.730 63.943 63.200 0.022 0.000 1.111 231 S HN 0.043 nan 8.310 nan 0.000 0.465 232 I N 3.264 123.858 120.570 0.040 0.000 2.947 232 I HA 0.680 4.852 4.170 0.004 0.000 0.314 232 I C -0.200 175.961 176.117 0.072 0.000 1.028 232 I CA -0.836 60.497 61.300 0.056 0.000 1.077 232 I CB 1.999 40.023 38.000 0.041 0.000 1.274 232 I HN 0.718 nan 8.210 nan 0.000 0.485 233 Q N 2.794 122.655 119.800 0.102 0.000 2.403 233 Q HA 0.384 4.726 4.340 0.004 0.000 0.267 233 Q C -2.254 173.849 176.000 0.172 0.000 0.991 233 Q CA -0.771 55.107 55.803 0.125 0.000 0.906 233 Q CB 2.308 31.113 28.738 0.113 0.000 1.422 233 Q HN 0.620 nan 8.270 nan 0.000 0.400 234 Y N 4.466 124.789 120.300 0.037 0.000 2.396 234 Y HA 0.474 5.026 4.550 0.003 0.000 0.332 234 Y C -0.998 174.976 175.900 0.124 0.000 1.034 234 Y CA -0.769 57.349 58.100 0.030 0.000 1.057 234 Y CB 1.325 39.796 38.460 0.018 0.000 1.220 234 Y HN 0.860 nan 8.280 nan 0.000 0.440 235 F N 5.977 125.411 119.950 -0.860 0.000 3.071 235 F HA -0.349 4.180 4.527 0.003 0.000 0.295 235 F C 0.730 176.389 175.800 -0.235 0.000 0.919 235 F CA 1.469 59.085 58.000 -0.640 0.000 1.050 235 F CB -0.611 38.004 39.000 -0.642 0.000 1.040 235 F HN 0.788 nan 8.300 nan 0.000 0.692 236 K N -1.871 118.473 120.400 -0.094 0.000 3.349 236 K HA -0.245 4.077 4.320 0.004 0.000 0.310 236 K C -0.059 176.575 176.600 0.057 0.000 1.267 236 K CA 1.358 57.646 56.287 0.001 0.000 0.920 236 K CB -0.867 31.624 32.500 -0.015 0.000 1.240 236 K HN 0.416 nan 8.250 nan 0.000 0.453 237 E N 0.550 120.805 120.200 0.092 0.000 2.256 237 E HA 0.240 4.592 4.350 0.004 0.000 0.267 237 E C -0.811 175.855 176.600 0.109 0.000 0.892 237 E CA -0.548 55.914 56.400 0.103 0.000 0.775 237 E CB 2.044 31.821 29.700 0.127 0.000 1.207 237 E HN 0.023 nan 8.360 nan 0.000 0.420 238 S N 2.115 117.864 115.700 0.082 0.000 2.642 238 S HA 0.242 4.714 4.470 0.004 0.000 0.309 238 S C 0.401 175.040 174.600 0.065 0.000 1.125 238 S CA -0.664 57.580 58.200 0.074 0.000 1.055 238 S CB -0.960 62.272 63.200 0.054 0.000 1.157 238 S HN 0.329 nan 8.310 nan 0.000 0.513 239 V N 4.045 124.005 119.914 0.077 0.000 3.546 239 V HA 0.444 4.566 4.120 0.004 0.000 0.296 239 V C 1.001 177.106 176.094 0.018 0.000 1.082 239 V CA -0.345 61.981 62.300 0.042 0.000 1.086 239 V CB 0.278 32.117 31.823 0.027 0.000 1.174 239 V HN 0.809 nan 8.190 nan 0.000 0.464 240 M N 0.399 119.995 119.600 -0.007 0.000 2.347 240 M HA 0.474 4.956 4.480 0.004 0.000 0.324 240 M C -0.063 176.214 176.300 -0.037 0.000 1.028 240 M CA 0.421 55.712 55.300 -0.015 0.000 0.988 240 M CB -0.461 32.131 32.600 -0.014 0.000 1.528 240 M HN 1.069 nan 8.290 nan 0.000 0.550 241 E N -1.130 119.036 120.200 -0.056 0.000 2.374 241 E HA 0.568 4.920 4.350 0.004 0.000 0.281 241 E C -2.112 174.409 176.600 -0.132 0.000 1.170 241 E CA -0.190 56.152 56.400 -0.096 0.000 0.919 241 E CB 0.453 30.096 29.700 -0.094 0.000 1.218 241 E HN 0.086 nan 8.360 nan 0.000 0.425 242 A N 1.321 124.031 122.820 -0.183 0.000 2.506 242 A HA 0.908 5.231 4.320 0.004 0.000 0.305 242 A C -1.630 175.799 177.584 -0.258 0.000 1.166 242 A CA -0.070 51.830 52.037 -0.229 0.000 0.638 242 A CB 1.364 20.244 19.000 -0.200 0.000 1.336 242 A HN 0.805 nan 8.150 nan 0.000 0.493 243 K N -1.996 118.256 120.400 -0.247 0.000 2.743 243 K HA 0.724 5.046 4.320 0.004 0.000 0.293 243 K C -0.080 176.429 176.600 -0.152 0.000 0.874 243 K CA 0.064 56.210 56.287 -0.235 0.000 0.675 243 K CB -0.478 31.893 32.500 -0.214 0.000 1.317 243 K HN 2.219 nan 8.250 nan 0.000 0.354 244 A N 0.453 123.200 122.820 -0.121 0.000 2.589 244 A HA 0.333 4.655 4.320 0.004 0.000 0.259 244 A C 1.436 178.993 177.584 -0.046 0.000 1.000 244 A CA 1.843 53.840 52.037 -0.066 0.000 0.847 244 A CB -1.988 16.975 19.000 -0.062 0.000 0.885 244 A HN 2.011 nan 8.150 nan 0.000 0.508 245 G N 2.352 111.145 108.800 -0.012 0.000 2.299 245 G HA2 -0.225 3.737 3.960 0.004 0.000 0.237 245 G HA3 -0.225 3.737 3.960 0.004 0.000 0.237 245 G C -0.050 174.868 174.900 0.030 0.000 1.027 245 G CA 0.302 45.409 45.100 0.012 0.000 0.619 245 G HN 0.885 nan 8.290 nan 0.000 0.513 246 D N 1.450 121.849 120.400 -0.002 0.000 2.363 246 D HA 0.462 5.104 4.640 0.004 0.000 0.263 246 D C 0.894 177.247 176.300 0.088 0.000 1.258 246 D CA 0.064 54.097 54.000 0.055 0.000 0.907 246 D CB 0.979 41.706 40.800 -0.123 0.000 1.107 246 D HN 0.686 nan 8.370 nan 0.000 0.495 247 R N 2.094 122.646 120.500 0.086 0.000 2.298 247 R HA 0.431 4.773 4.340 0.004 0.000 0.310 247 R C -0.666 175.547 176.300 -0.145 0.000 1.068 247 R CA -0.457 55.594 56.100 -0.082 0.000 0.957 247 R CB 0.459 30.629 30.300 -0.216 0.000 1.003 247 R HN 0.239 nan 8.270 nan 0.000 0.454 248 V N 0.232 120.074 119.914 -0.120 0.000 3.084 248 V HA 1.002 5.124 4.120 0.004 0.000 0.311 248 V C -0.388 175.725 176.094 0.031 0.000 1.311 248 V CA -0.566 61.689 62.300 -0.075 0.000 1.062 248 V CB 1.649 33.528 31.823 0.094 0.000 1.113 248 V HN 0.881 nan 8.190 nan 0.000 0.468 249 G N 1.157 110.066 108.800 0.183 0.000 2.731 249 G HA2 0.734 4.696 3.960 0.004 0.000 0.298 249 G HA3 0.734 4.696 3.960 0.004 0.000 0.298 249 G C -1.065 173.934 174.900 0.165 0.000 1.424 249 G CA -0.542 44.732 45.100 0.290 0.000 1.029 249 G HN 1.405 nan 8.290 nan 0.000 0.518 250 M N 0.828 120.491 119.600 0.105 0.000 2.664 250 M HA 0.864 5.347 4.480 0.004 0.000 0.279 250 M C -1.121 175.182 176.300 0.005 0.000 1.275 250 M CA -1.274 54.064 55.300 0.064 0.000 0.829 250 M CB 2.350 34.996 32.600 0.076 0.000 1.727 250 M HN 0.836 nan 8.290 nan 0.000 0.459 251 A N 2.692 125.509 122.820 -0.004 0.000 2.285 251 A HA 0.783 5.105 4.320 0.004 0.000 0.310 251 A C -0.584 176.984 177.584 -0.027 0.000 1.266 251 A CA -0.763 51.247 52.037 -0.045 0.000 0.832 251 A CB 0.233 19.213 19.000 -0.032 0.000 1.163 251 A HN 0.898 nan 8.150 nan 0.000 0.499 252 I N -0.871 119.674 120.570 -0.041 0.000 3.023 252 I HA 0.689 4.861 4.170 0.004 0.000 0.312 252 I C -0.499 175.598 176.117 -0.035 0.000 1.056 252 I CA -0.987 60.299 61.300 -0.023 0.000 1.033 252 I CB 1.932 39.923 38.000 -0.016 0.000 1.233 252 I HN 0.549 nan 8.210 nan 0.000 0.462 253 Q N 1.606 121.393 119.800 -0.022 0.000 2.365 253 Q HA 0.608 4.950 4.340 0.004 0.000 0.269 253 Q C 0.087 176.074 176.000 -0.021 0.000 1.061 253 Q CA -0.350 55.439 55.803 -0.023 0.000 0.816 253 Q CB 2.295 31.025 28.738 -0.014 0.000 1.325 253 Q HN 1.161 nan 8.270 nan 0.000 0.446 254 G N 0.640 109.425 108.800 -0.025 0.000 2.797 254 G HA2 -0.175 3.787 3.960 0.004 0.000 0.195 254 G HA3 -0.175 3.787 3.960 0.004 0.000 0.195 254 G C -0.373 174.508 174.900 -0.032 0.000 1.026 254 G CA 0.088 45.174 45.100 -0.024 0.000 0.759 254 G HN 0.857 nan 8.290 nan 0.000 0.475 255 V N -0.744 119.144 119.914 -0.043 0.000 2.567 255 V HA 0.656 4.778 4.120 0.004 0.000 0.298 255 V C -0.721 175.332 176.094 -0.068 0.000 1.047 255 V CA -1.406 60.862 62.300 -0.054 0.000 0.880 255 V CB 1.545 33.331 31.823 -0.060 0.000 1.009 255 V HN 0.156 nan 8.190 nan 0.000 0.429 256 D N 3.268 123.629 120.400 -0.065 0.000 2.443 256 D HA 0.172 4.814 4.640 0.004 0.000 0.234 256 D C 1.406 177.649 176.300 -0.095 0.000 1.172 256 D CA 0.883 54.841 54.000 -0.070 0.000 0.878 256 D CB 1.934 42.700 40.800 -0.056 0.000 1.204 256 D HN 0.866 nan 8.370 nan 0.000 0.453 257 A N 3.061 125.831 122.820 -0.083 0.000 1.851 257 A HA -0.234 4.088 4.320 0.004 0.000 0.216 257 A C 1.842 179.351 177.584 -0.124 0.000 1.195 257 A CA 1.730 53.714 52.037 -0.090 0.000 0.622 257 A CB -0.401 18.577 19.000 -0.036 0.000 0.831 257 A HN 0.466 nan 8.150 nan 0.000 0.444 258 K N 0.455 120.801 120.400 -0.091 0.000 2.587 258 K HA -0.174 4.148 4.320 0.004 0.000 0.196 258 K C 1.454 177.931 176.600 -0.205 0.000 1.046 258 K CA 1.740 57.965 56.287 -0.103 0.000 0.930 258 K CB -0.547 31.928 32.500 -0.041 0.000 0.771 258 K HN 0.746 nan 8.250 nan 0.000 0.492 259 Q N -0.856 118.782 119.800 -0.271 0.000 2.369 259 Q HA 0.259 4.601 4.340 0.004 0.000 0.254 259 Q C -0.051 175.592 176.000 -0.596 0.000 0.858 259 Q CA -0.117 55.472 55.803 -0.356 0.000 0.961 259 Q CB 0.590 29.223 28.738 -0.176 0.000 1.119 259 Q HN 0.262 nan 8.270 nan 0.000 0.538 260 I N 1.801 122.093 120.570 -0.462 0.000 2.452 260 I HA 0.077 4.249 4.170 0.004 0.000 0.287 260 I C -0.845 174.997 176.117 -0.457 0.000 1.079 260 I CA -0.173 60.904 61.300 -0.371 0.000 1.387 260 I CB 0.001 37.894 38.000 -0.178 0.000 1.404 260 I HN -0.050 nan 8.210 nan 0.000 0.522 261 Y N 5.061 125.353 120.300 -0.013 0.000 2.352 261 Y HA 0.348 4.900 4.550 0.003 0.000 0.339 261 Y C 1.239 177.130 175.900 -0.015 0.000 0.992 261 Y CA -1.276 56.816 58.100 -0.014 0.000 1.100 261 Y CB 1.283 39.733 38.460 -0.017 0.000 1.192 261 Y HN 0.483 nan 8.280 nan 0.000 0.458 262 R N 1.824 122.431 120.500 0.178 0.000 2.386 262 R HA -0.264 4.078 4.340 0.004 0.000 0.252 262 R C 0.949 177.286 176.300 0.062 0.000 1.058 262 R CA 2.024 58.175 56.100 0.085 0.000 0.938 262 R CB -0.598 29.738 30.300 0.060 0.000 0.931 262 R HN 0.968 nan 8.270 nan 0.000 0.455 266 L N 5.127 126.271 121.223 -0.132 0.000 2.426 266 L HA 0.608 4.950 4.340 0.004 0.000 0.271 266 L C -0.271 176.404 176.870 -0.324 0.000 1.169 266 L CA 1.376 56.092 54.840 -0.207 0.000 0.836 266 L CB 1.278 43.194 42.059 -0.238 0.000 1.112 266 L HN 0.906 nan 8.230 nan 0.000 0.465 267 T N 2.449 116.837 114.554 -0.277 0.000 2.618 267 T HA 0.337 4.689 4.350 0.004 0.000 0.293 267 T C -1.086 173.530 174.700 -0.140 0.000 1.093 267 T CA -0.288 61.668 62.100 -0.241 0.000 1.061 267 T CB 1.521 70.365 68.868 -0.040 0.000 1.498 267 T HN 0.680 nan 8.240 nan 0.000 0.494 268 S N 0.548 116.264 115.700 0.026 0.000 2.542 268 S HA 0.375 4.847 4.470 0.004 0.000 0.245 268 S C 0.731 175.391 174.600 0.100 0.000 1.325 268 S CA -0.296 57.962 58.200 0.096 0.000 1.176 268 S CB -0.367 62.954 63.200 0.201 0.000 1.045 268 S HN 0.786 nan 8.310 nan 0.000 0.481 269 K N 1.776 122.209 120.400 0.055 0.000 3.768 269 K HA -0.295 4.027 4.320 0.004 0.000 0.283 269 K C 0.343 176.966 176.600 0.039 0.000 0.739 269 K CA 2.627 58.938 56.287 0.039 0.000 1.134 269 K CB -1.125 31.399 32.500 0.040 0.000 1.239 269 K HN 0.806 nan 8.250 nan 0.000 0.670 270 D N 1.404 121.843 120.400 0.064 0.000 2.644 270 D HA 0.008 4.650 4.640 0.004 0.000 0.252 270 D C -0.394 175.940 176.300 0.058 0.000 1.254 270 D CA 0.324 54.358 54.000 0.056 0.000 0.884 270 D CB -0.355 40.489 40.800 0.073 0.000 1.034 270 D HN 0.077 nan 8.370 nan 0.000 0.473 271 T N 0.192 114.764 114.554 0.029 0.000 2.919 271 T HA 0.086 4.438 4.350 0.004 0.000 0.302 271 T C 1.240 175.774 174.700 -0.277 0.000 1.031 271 T CA -0.321 61.735 62.100 -0.074 0.000 1.127 271 T CB 1.638 70.495 68.868 -0.018 0.000 0.952 271 T HN 0.144 nan 8.240 nan 0.000 0.540 272 K N 1.721 121.708 120.400 -0.688 0.000 2.078 272 K HA 0.201 4.523 4.320 0.004 0.000 0.203 272 K C 0.631 177.010 176.600 -0.367 0.000 1.043 272 K CA 0.105 56.090 56.287 -0.504 0.000 0.960 272 K CB -0.215 31.926 32.500 -0.598 0.000 0.761 272 K HN 0.448 nan 8.250 nan 0.000 0.448 273 L N 2.882 123.830 121.223 -0.458 0.000 2.832 273 L HA -0.247 4.095 4.340 0.004 0.000 0.334 273 L C 0.188 176.964 176.870 -0.157 0.000 1.254 273 L CA 0.780 55.499 54.840 -0.200 0.000 0.844 273 L CB -0.502 41.491 42.059 -0.111 0.000 1.090 273 L HN 0.445 nan 8.230 nan 0.000 0.550 274 Q N 0.354 120.054 119.800 -0.166 0.000 2.426 274 Q HA 0.334 4.676 4.340 0.004 0.000 0.278 274 Q C -1.026 174.808 176.000 -0.277 0.000 1.007 274 Q CA -0.945 54.737 55.803 -0.202 0.000 0.850 274 Q CB 1.432 30.059 28.738 -0.184 0.000 1.427 274 Q HN 0.441 nan 8.270 nan 0.000 0.391 275 T N 1.945 116.378 114.554 -0.201 0.000 2.738 275 T HA 0.200 4.552 4.350 0.004 0.000 0.277 275 T C -0.353 174.191 174.700 -0.261 0.000 0.981 275 T CA 0.313 62.300 62.100 -0.188 0.000 1.211 275 T CB -0.222 68.574 68.868 -0.119 0.000 0.932 275 T HN 0.346 nan 8.240 nan 0.000 0.522 276 V N 3.748 123.494 119.914 -0.280 0.000 2.680 276 V HA 0.440 4.562 4.120 0.004 0.000 0.309 276 V C 0.538 176.550 176.094 -0.137 0.000 1.052 276 V CA -0.656 61.464 62.300 -0.300 0.000 0.908 276 V CB 2.125 33.647 31.823 -0.501 0.000 1.001 276 V HN 0.864 nan 8.190 nan 0.000 0.431 277 D N 1.408 121.765 120.400 -0.072 0.000 2.516 277 D HA 0.178 4.820 4.640 0.004 0.000 0.241 277 D C -0.139 176.188 176.300 0.044 0.000 1.246 277 D CA 0.135 54.128 54.000 -0.011 0.000 0.808 277 D CB 0.608 41.400 40.800 -0.013 0.000 1.147 277 D HN 0.370 nan 8.370 nan 0.000 0.527 278 K N 1.030 121.469 120.400 0.064 0.000 2.615 278 K HA 0.393 4.715 4.320 0.004 0.000 0.249 278 K C -1.200 175.537 176.600 0.229 0.000 0.977 278 K CA -0.502 55.871 56.287 0.144 0.000 0.833 278 K CB 2.118 34.693 32.500 0.126 0.000 1.208 278 K HN 0.189 nan 8.250 nan 0.000 0.443 279 I N 1.013 121.745 120.570 0.271 0.000 3.002 279 I HA 0.626 4.798 4.170 0.004 0.000 0.310 279 I C -1.290 175.003 176.117 0.293 0.000 1.087 279 I CA -1.160 60.333 61.300 0.321 0.000 1.017 279 I CB 2.168 40.292 38.000 0.208 0.000 1.226 279 I HN 0.262 nan 8.210 nan 0.000 0.443 280 V N 4.432 124.464 119.914 0.195 0.000 2.851 280 V HA 0.902 5.024 4.120 0.004 0.000 0.307 280 V C -0.692 175.471 176.094 0.115 0.000 1.129 280 V CA -0.362 62.089 62.300 0.251 0.000 0.932 280 V CB 1.327 33.316 31.823 0.278 0.000 1.024 280 V HN 0.928 nan 8.190 nan 0.000 0.426 281 A N 3.272 126.174 122.820 0.137 0.000 2.606 281 A HA 0.783 5.105 4.320 0.004 0.000 0.293 281 A C -1.078 176.348 177.584 -0.264 0.000 1.082 281 A CA -0.836 51.176 52.037 -0.042 0.000 0.685 281 A CB 1.878 20.809 19.000 -0.115 0.000 1.284 281 A HN 0.757 nan 8.150 nan 0.000 0.408 282 K N 2.205 122.287 120.400 -0.529 0.000 2.284 282 K HA 0.438 4.760 4.320 0.004 0.000 0.287 282 K C -0.101 176.170 176.600 -0.548 0.000 1.081 282 K CA -0.341 55.325 56.287 -1.036 0.000 0.910 282 K CB 0.064 32.063 32.500 -0.834 0.000 1.088 282 K HN 0.667 nan 8.250 nan 0.000 0.478 283 I N 1.280 121.575 120.570 -0.459 0.000 2.440 283 I HA 0.260 4.433 4.170 0.004 0.000 0.294 283 I C -0.273 175.694 176.117 -0.250 0.000 0.995 283 I CA -0.478 60.657 61.300 -0.275 0.000 1.306 283 I CB 1.487 39.391 38.000 -0.161 0.000 1.407 283 I HN 0.644 nan 8.210 nan 0.000 0.501 284 K N 5.699 125.956 120.400 -0.238 0.000 3.129 284 K HA 0.276 4.598 4.320 0.004 0.000 0.224 284 K C -0.241 176.343 176.600 -0.027 0.000 1.249 284 K CA -0.854 55.347 56.287 -0.144 0.000 1.177 284 K CB 0.103 32.490 32.500 -0.189 0.000 1.393 284 K HN 0.673 nan 8.250 nan 0.000 0.459 285 I N 2.231 122.772 120.570 -0.047 0.000 2.919 285 I HA -0.167 4.005 4.170 0.004 0.000 0.303 285 I C 0.191 176.371 176.117 0.105 0.000 1.221 285 I CA 0.918 62.199 61.300 -0.031 0.000 1.444 285 I CB 0.570 38.559 38.000 -0.019 0.000 1.331 285 I HN 0.399 nan 8.210 nan 0.000 0.572 286 S N 4.337 120.109 115.700 0.120 0.000 2.722 286 S HA 0.385 4.857 4.470 0.004 0.000 0.292 286 S C 0.525 175.227 174.600 0.171 0.000 1.135 286 S CA -0.494 57.835 58.200 0.215 0.000 1.003 286 S CB 1.487 64.850 63.200 0.272 0.000 1.067 286 S HN 0.688 nan 8.310 nan 0.000 0.546 287 D N 0.505 120.921 120.400 0.027 0.000 2.107 287 D HA -0.039 4.603 4.640 0.004 0.000 0.204 287 D C 1.711 177.807 176.300 -0.339 0.000 0.978 287 D CA 1.126 54.867 54.000 -0.433 0.000 0.852 287 D CB -0.565 40.208 40.800 -0.044 0.000 1.008 287 D HN 0.598 nan 8.370 nan 0.000 0.458 288 I N 0.351 120.866 120.570 -0.093 0.000 2.227 288 I HA -0.321 3.851 4.170 0.004 0.000 0.250 288 I C 2.388 178.478 176.117 -0.045 0.000 1.087 288 I CA 1.507 62.778 61.300 -0.048 0.000 1.352 288 I CB -0.640 37.373 38.000 0.023 0.000 1.043 288 I HN 0.113 nan 8.210 nan 0.000 0.425 289 F N 2.184 122.050 119.950 -0.140 0.000 2.259 289 F HA -0.084 4.445 4.527 0.003 0.000 0.298 289 F C 1.022 176.732 175.800 -0.151 0.000 1.088 289 F CA 0.996 58.933 58.000 -0.104 0.000 1.358 289 F CB 0.009 38.980 39.000 -0.048 0.000 1.040 289 F HN -0.040 nan 8.300 nan 0.000 0.505 290 K N 0.418 120.452 120.400 -0.610 0.000 3.131 290 K HA -0.175 4.147 4.320 0.004 0.000 0.259 290 K C -0.955 175.406 176.600 -0.398 0.000 1.223 290 K CA 0.484 56.362 56.287 -0.682 0.000 0.773 290 K CB -2.647 29.487 32.500 -0.609 0.000 1.452 290 K HN 0.447 nan 8.250 nan 0.000 0.503 291 Y N -0.142 120.299 120.300 0.234 0.000 2.498 291 Y HA -0.186 4.365 4.550 0.003 0.000 0.432 291 Y C 0.446 176.497 175.900 0.251 0.000 1.342 291 Y CA 0.015 58.345 58.100 0.383 0.000 1.845 291 Y CB -0.682 37.896 38.460 0.198 0.000 1.258 291 Y HN 0.264 nan 8.280 nan 0.000 0.424 292 N N 3.903 122.931 118.700 0.546 0.000 2.321 292 N HA 0.535 5.278 4.740 0.004 0.000 0.299 292 N C -1.356 174.318 175.510 0.273 0.000 1.048 292 N CA -0.844 52.378 53.050 0.288 0.000 0.836 292 N CB 1.300 39.872 38.487 0.141 0.000 1.269 292 N HN 0.634 nan 8.380 nan 0.000 0.486 293 L N 2.525 123.841 121.223 0.155 0.000 2.495 293 L HA 0.297 4.639 4.340 0.004 0.000 0.248 293 L C -0.026 176.882 176.870 0.062 0.000 1.229 293 L CA -0.651 54.248 54.840 0.098 0.000 0.942 293 L CB 1.019 43.119 42.059 0.069 0.000 1.242 293 L HN 0.286 nan 8.230 nan 0.000 0.484 294 T N 3.786 118.377 114.554 0.061 0.000 2.752 294 T HA 0.169 4.521 4.350 0.004 0.000 0.295 294 T C -2.163 172.548 174.700 0.019 0.000 0.923 294 T CA -0.764 61.359 62.100 0.038 0.000 1.112 294 T CB 0.475 69.365 68.868 0.037 0.000 0.884 294 T HN 0.283 nan 8.240 nan 0.000 0.525 295 P HA 0.035 nan 4.420 nan 0.000 0.262 295 P C 0.096 177.398 177.300 0.003 0.000 1.199 295 P CA -0.038 63.069 63.100 0.012 0.000 0.763 295 P CB 0.370 32.083 31.700 0.021 0.000 0.790 296 K N 3.080 123.471 120.400 -0.014 0.000 3.510 296 K HA -0.112 4.210 4.320 0.004 0.000 0.275 296 K C -0.511 176.077 176.600 -0.021 0.000 1.094 296 K CA 0.619 56.894 56.287 -0.021 0.000 0.822 296 K CB -1.659 30.839 32.500 -0.003 0.000 1.351 296 K HN 0.675 nan 8.250 nan 0.000 0.458 297 M N 1.244 120.821 119.600 -0.038 0.000 2.080 297 M HA 0.297 4.779 4.480 0.004 0.000 0.350 297 M C 0.655 176.940 176.300 -0.024 0.000 1.173 297 M CA -0.619 54.669 55.300 -0.021 0.000 1.052 297 M CB 0.828 33.421 32.600 -0.012 0.000 1.577 297 M HN 0.167 nan 8.290 nan 0.000 0.455 298 K N 3.425 123.825 120.400 0.000 0.000 2.383 298 K HA 0.461 4.783 4.320 0.004 0.000 0.286 298 K C -0.468 176.154 176.600 0.038 0.000 1.051 298 K CA -0.642 55.658 56.287 0.023 0.000 0.974 298 K CB 0.558 33.078 32.500 0.033 0.000 0.968 298 K HN 0.736 nan 8.250 nan 0.000 0.475 299 V N 0.013 119.973 119.914 0.076 0.000 3.156 299 V HA 0.485 4.607 4.120 0.004 0.000 0.311 299 V C -0.869 175.387 176.094 0.270 0.000 1.208 299 V CA -1.031 61.337 62.300 0.113 0.000 1.063 299 V CB 1.493 33.373 31.823 0.093 0.000 1.098 299 V HN 0.934 nan 8.190 nan 0.000 0.452 300 H N 0.113 119.231 119.070 0.080 0.000 2.525 300 H HA 0.795 5.353 4.556 0.003 0.000 0.340 300 H C -1.372 174.014 175.328 0.096 0.000 1.168 300 H CA -0.676 55.419 56.048 0.078 0.000 1.247 300 H CB 2.084 31.880 29.762 0.057 0.000 1.568 300 H HN 0.611 nan 8.280 nan 0.000 0.536 301 L N 2.622 123.935 121.223 0.151 0.000 2.516 301 L HA 0.229 4.572 4.340 0.004 0.000 0.267 301 L C -1.222 175.662 176.870 0.023 0.000 0.957 301 L CA -0.482 54.412 54.840 0.089 0.000 0.860 301 L CB 1.670 43.774 42.059 0.076 0.000 1.265 301 L HN 0.607 nan 8.230 nan 0.000 0.403 302 N N 4.589 123.305 118.700 0.026 0.000 2.415 302 N HA 0.287 5.029 4.740 0.004 0.000 0.246 302 N C -1.030 174.484 175.510 0.007 0.000 1.078 302 N CA -0.144 52.918 53.050 0.020 0.000 0.942 302 N CB 1.775 40.287 38.487 0.043 0.000 1.140 302 N HN 0.373 nan 8.380 nan 0.000 0.501 303 V N 1.817 121.726 119.914 -0.008 0.000 2.204 303 V HA 0.344 4.466 4.120 0.004 0.000 0.264 303 V C 0.707 176.804 176.094 0.004 0.000 1.106 303 V CA -0.683 61.608 62.300 -0.014 0.000 0.947 303 V CB 0.232 32.035 31.823 -0.033 0.000 1.164 303 V HN 0.890 nan 8.190 nan 0.000 0.461 304 G N 4.749 113.562 108.800 0.022 0.000 3.116 304 G HA2 -0.181 3.781 3.960 0.004 0.000 0.685 304 G HA3 -0.181 3.781 3.960 0.004 0.000 0.685 304 G C 0.368 175.285 174.900 0.029 0.000 1.327 304 G CA -0.157 44.961 45.100 0.030 0.000 1.107 304 G HN 0.609 nan 8.290 nan 0.000 0.591 305 M N -0.484 119.139 119.600 0.038 0.000 2.590 305 M HA -0.241 4.241 4.480 0.004 0.000 0.162 305 M C 0.603 176.914 176.300 0.019 0.000 0.626 305 M CA 1.869 57.189 55.300 0.033 0.000 0.435 305 M CB -1.639 30.982 32.600 0.035 0.000 1.564 305 M HN 0.619 nan 8.290 nan 0.000 0.632 306 L N -1.101 120.129 121.223 0.011 0.000 2.491 306 L HA 0.667 5.009 4.340 0.004 0.000 0.254 306 L C -0.414 176.450 176.870 -0.010 0.000 1.048 306 L CA -1.023 53.815 54.840 -0.003 0.000 0.855 306 L CB 2.347 44.399 42.059 -0.011 0.000 1.466 306 L HN 0.047 nan 8.230 nan 0.000 0.409 307 I N 1.003 121.555 120.570 -0.030 0.000 2.478 307 I HA 0.604 4.776 4.170 0.004 0.000 0.287 307 I C -0.712 175.349 176.117 -0.094 0.000 1.042 307 I CA -0.998 60.275 61.300 -0.046 0.000 1.067 307 I CB 1.867 39.841 38.000 -0.044 0.000 1.233 307 I HN 0.255 nan 8.210 nan 0.000 0.431 308 V N 3.452 123.313 119.914 -0.088 0.000 2.588 308 V HA 0.707 4.829 4.120 0.004 0.000 0.304 308 V C -2.911 173.120 176.094 -0.105 0.000 1.042 308 V CA -2.278 59.964 62.300 -0.097 0.000 0.877 308 V CB 1.888 33.687 31.823 -0.041 0.000 0.996 308 V HN 0.504 nan 8.190 nan 0.000 0.425 309 P HA 0.713 nan 4.420 nan 0.000 0.275 309 P C -0.339 177.004 177.300 0.070 0.000 1.227 309 P CA 0.307 63.376 63.100 -0.053 0.000 0.781 309 P CB 1.321 32.983 31.700 -0.064 0.000 0.906 310 A N 1.522 124.430 122.820 0.147 0.000 2.490 310 A HA 0.557 4.879 4.320 0.004 0.000 0.292 310 A C -1.268 176.396 177.584 0.133 0.000 1.047 310 A CA -0.531 51.594 52.037 0.148 0.000 0.632 310 A CB 0.578 19.704 19.000 0.210 0.000 1.323 310 A HN 0.350 nan 8.150 nan 0.000 0.448 311 V N -1.843 118.125 119.914 0.090 0.000 2.555 311 V HA 0.974 5.096 4.120 0.004 0.000 0.302 311 V C 0.223 176.260 176.094 -0.095 0.000 1.038 311 V CA 0.036 62.344 62.300 0.014 0.000 0.887 311 V CB 0.716 32.548 31.823 0.016 0.000 0.991 311 V HN 2.340 nan 8.190 nan 0.000 0.434 312 A N 3.934 126.622 122.820 -0.220 0.000 2.389 312 A HA 1.062 5.384 4.320 0.004 0.000 0.293 312 A C -0.353 177.076 177.584 -0.257 0.000 1.186 312 A CA -0.297 51.455 52.037 -0.475 0.000 0.828 312 A CB 2.161 20.619 19.000 -0.904 0.000 1.369 312 A HN 2.338 nan 8.150 nan 0.000 0.446 313 V N -2.389 117.372 119.914 -0.254 0.000 2.775 313 V HA 0.623 4.745 4.120 0.004 0.000 0.295 313 V C -3.177 172.879 176.094 -0.063 0.000 1.226 313 V CA -1.370 60.878 62.300 -0.086 0.000 0.934 313 V CB 1.511 33.342 31.823 0.013 0.000 1.056 313 V HN 0.824 nan 8.190 nan 0.000 0.436 314 P HA 0.760 nan 4.420 nan 0.000 0.278 314 P C -1.171 176.160 177.300 0.052 0.000 1.258 314 P CA -0.070 62.969 63.100 -0.102 0.000 0.811 314 P CB 1.634 33.294 31.700 -0.066 0.000 1.063 315 F N -2.551 117.444 119.950 0.076 0.000 2.807 315 F HA 0.727 5.256 4.527 0.003 0.000 0.316 315 F C -1.636 174.201 175.800 0.063 0.000 1.162 315 F CA -1.250 56.780 58.000 0.050 0.000 0.910 315 F CB 1.153 40.167 39.000 0.024 0.000 1.314 315 F HN 0.207 nan 8.300 nan 0.000 0.454 316 K N 1.213 121.881 120.400 0.447 0.000 2.508 316 K HA 0.411 4.733 4.320 0.004 0.000 0.260 316 K C -1.453 175.238 176.600 0.151 0.000 0.949 316 K CA -1.218 55.233 56.287 0.273 0.000 0.834 316 K CB 2.336 34.925 32.500 0.149 0.000 1.365 316 K HN 0.811 nan 8.250 nan 0.000 0.437 317 K N 2.024 122.459 120.400 0.058 0.000 2.174 317 K HA 0.314 4.636 4.320 0.004 0.000 0.275 317 K C -1.284 175.330 176.600 0.023 0.000 1.015 317 K CA -0.246 56.035 56.287 -0.009 0.000 0.933 317 K CB 1.305 33.769 32.500 -0.061 0.000 1.025 317 K HN 0.303 nan 8.250 nan 0.000 0.463 318 V N 3.414 123.346 119.914 0.029 0.000 2.462 318 V HA 0.141 4.263 4.120 0.004 0.000 0.288 318 V C -0.259 175.887 176.094 0.087 0.000 1.020 318 V CA -0.828 61.511 62.300 0.066 0.000 0.857 318 V CB 1.558 33.432 31.823 0.086 0.000 1.013 318 V HN 0.837 nan 8.190 nan 0.000 0.431 319 T N 5.317 119.910 114.554 0.066 0.000 4.508 319 T HA 0.166 4.518 4.350 0.004 0.000 0.232 319 T C -0.172 174.576 174.700 0.081 0.000 1.027 319 T CA 0.152 62.278 62.100 0.043 0.000 0.999 319 T CB -0.982 67.897 68.868 0.018 0.000 1.402 319 T HN 0.504 nan 8.240 nan 0.000 1.003 320 F N 1.894 121.836 119.950 -0.015 0.000 2.421 320 F HA 0.565 5.094 4.527 0.003 0.000 0.358 320 F C 1.104 176.896 175.800 -0.013 0.000 1.115 320 F CA -0.655 57.338 58.000 -0.012 0.000 1.160 320 F CB 0.057 39.050 39.000 -0.012 0.000 1.123 320 F HN 0.439 nan 8.300 nan 0.000 0.508 321 G N 5.737 114.329 108.800 -0.347 0.000 5.001 321 G HA2 -0.407 3.555 3.960 0.004 0.000 0.306 321 G HA3 -0.407 3.555 3.960 0.004 0.000 0.306 321 G C 0.824 175.510 174.900 -0.357 0.000 1.491 321 G CA 1.140 45.967 45.100 -0.456 0.000 1.324 321 G HN 0.736 nan 8.290 nan 0.000 0.829 322 K N -0.111 120.009 120.400 -0.467 0.000 2.727 322 K HA 0.560 4.882 4.320 0.004 0.000 0.299 322 K C 0.574 177.065 176.600 -0.182 0.000 0.996 322 K CA -0.039 56.088 56.287 -0.267 0.000 1.212 322 K CB -0.152 32.194 32.500 -0.257 0.000 1.529 322 K HN 0.253 nan 8.250 nan 0.000 0.646 323 T N 2.550 117.029 114.554 -0.126 0.000 2.926 323 T HA -0.020 4.332 4.350 0.004 0.000 0.307 323 T C -0.170 174.491 174.700 -0.065 0.000 1.059 323 T CA -0.303 61.749 62.100 -0.080 0.000 1.122 323 T CB 0.280 69.110 68.868 -0.064 0.000 0.972 323 T HN 0.431 nan 8.240 nan 0.000 0.545 324 E N 2.775 122.952 120.200 -0.038 0.000 2.465 324 E HA 0.048 4.400 4.350 0.004 0.000 0.260 324 E C -0.019 176.566 176.600 -0.025 0.000 0.980 324 E CA 0.069 56.461 56.400 -0.012 0.000 0.927 324 E CB 1.015 30.706 29.700 -0.014 0.000 0.934 324 E HN 0.601 nan 8.360 nan 0.000 0.459 325 E N 2.118 122.320 120.200 0.004 0.000 2.518 325 E HA 0.276 4.628 4.350 0.004 0.000 0.248 325 E C -0.666 175.894 176.600 -0.068 0.000 1.028 325 E CA -0.880 55.503 56.400 -0.028 0.000 0.922 325 E CB 1.118 30.831 29.700 0.022 0.000 1.299 325 E HN 0.491 nan 8.360 nan 0.000 0.457 326 N N 0.852 119.479 118.700 -0.121 0.000 2.346 326 N HA 0.350 5.092 4.740 0.004 0.000 0.289 326 N C -1.086 174.363 175.510 -0.102 0.000 1.027 326 N CA -0.405 52.535 53.050 -0.183 0.000 0.864 326 N CB 1.485 39.662 38.487 -0.517 0.000 1.370 326 N HN 0.268 nan 8.380 nan 0.000 0.481 327 I N -0.953 119.622 120.570 0.008 0.000 2.730 327 I HA 0.435 4.607 4.170 0.004 0.000 0.298 327 I C 0.440 176.625 176.117 0.114 0.000 1.089 327 I CA -1.002 60.323 61.300 0.042 0.000 1.041 327 I CB 0.923 38.938 38.000 0.025 0.000 1.235 327 I HN 0.295 nan 8.210 nan 0.000 0.423 328 I N 4.481 125.106 120.570 0.092 0.000 3.546 328 I HA -0.150 4.022 4.170 0.004 0.000 0.306 328 I C 0.655 176.823 176.117 0.086 0.000 1.166 328 I CA 0.377 61.737 61.300 0.100 0.000 1.889 328 I CB -1.033 37.001 38.000 0.057 0.000 1.650 328 I HN 0.555 nan 8.210 nan 0.000 0.901 329 L N 6.361 127.651 121.223 0.112 0.000 2.597 329 L HA -0.019 4.323 4.340 0.004 0.000 0.261 329 L C 1.456 178.355 176.870 0.050 0.000 1.389 329 L CA 0.606 55.491 54.840 0.075 0.000 1.203 329 L CB -0.789 41.319 42.059 0.081 0.000 1.401 329 L HN 0.366 nan 8.230 nan 0.000 0.443 330 N N 1.108 119.832 118.700 0.041 0.000 2.512 330 N HA -0.104 4.638 4.740 0.004 0.000 0.183 330 N C -0.039 175.489 175.510 0.031 0.000 1.073 330 N CA 0.196 53.266 53.050 0.033 0.000 0.911 330 N CB 0.139 38.642 38.487 0.026 0.000 0.964 330 N HN 0.623 nan 8.380 nan 0.000 0.447 331 E N -0.069 120.147 120.200 0.027 0.000 2.415 331 E HA 0.060 4.412 4.350 0.004 0.000 0.260 331 E C -0.598 176.018 176.600 0.026 0.000 1.016 331 E CA 0.100 56.512 56.400 0.020 0.000 0.924 331 E CB 1.037 30.742 29.700 0.009 0.000 0.961 331 E HN -0.113 nan 8.360 nan 0.000 0.459 332 V N 5.835 125.766 119.914 0.029 0.000 2.370 332 V HA 0.228 4.351 4.120 0.004 0.000 0.279 332 V C 0.504 176.605 176.094 0.011 0.000 1.029 332 V CA -0.485 61.846 62.300 0.052 0.000 0.870 332 V CB 0.085 31.948 31.823 0.067 0.000 0.984 332 V HN 0.746 nan 8.190 nan 0.000 0.451 333 I N 3.632 124.177 120.570 -0.042 0.000 6.296 333 I HA -0.250 3.922 4.170 0.004 0.000 0.126 333 I C 1.004 177.023 176.117 -0.164 0.000 1.823 333 I CA 0.446 61.619 61.300 -0.213 0.000 2.040 333 I CB -1.636 36.298 38.000 -0.109 0.000 3.466 333 I HN 0.675 nan 8.210 nan 0.000 0.170 334 S N -0.129 115.494 115.700 -0.129 0.000 2.564 334 S HA 0.549 5.022 4.470 0.004 0.000 0.231 334 S C 0.803 175.352 174.600 -0.084 0.000 1.067 334 S CA 0.557 58.709 58.200 -0.081 0.000 0.908 334 S CB 1.456 64.634 63.200 -0.036 0.000 0.809 334 S HN 0.952 nan 8.310 nan 0.000 0.491 335 G N 0.972 109.711 108.800 -0.101 0.000 2.323 335 G HA2 0.253 4.215 3.960 0.004 0.000 0.291 335 G HA3 0.253 4.215 3.960 0.004 0.000 0.291 335 G C -1.437 173.430 174.900 -0.055 0.000 1.278 335 G CA -0.561 44.495 45.100 -0.075 0.000 0.860 335 G HN 0.087 nan 8.290 nan 0.000 0.504 336 N N 0.488 119.172 118.700 -0.027 0.000 2.823 336 N HA 0.451 5.193 4.740 0.004 0.000 0.324 336 N C 0.510 176.023 175.510 0.005 0.000 1.336 336 N CA 0.597 53.639 53.050 -0.014 0.000 0.861 336 N CB 1.022 39.500 38.487 -0.015 0.000 1.157 336 N HN 1.053 nan 8.380 nan 0.000 0.585 342 F N 0.689 120.713 119.950 0.123 0.000 2.585 342 F HA 0.842 5.371 4.527 0.003 0.000 0.350 342 F C 0.450 176.302 175.800 0.087 0.000 1.074 342 F CA -0.571 57.484 58.000 0.092 0.000 1.032 342 F CB 1.336 40.384 39.000 0.080 0.000 1.330 342 F HN 0.474 nan 8.300 nan 0.000 0.495 343 E N 2.035 122.397 120.200 0.270 0.000 2.349 343 E HA 0.362 4.714 4.350 0.004 0.000 0.290 343 E C -1.545 175.147 176.600 0.154 0.000 0.901 343 E CA -0.286 56.211 56.400 0.161 0.000 0.800 343 E CB 1.993 31.752 29.700 0.100 0.000 1.303 343 E HN 0.436 nan 8.360 nan 0.000 0.397 344 L N 0.492 121.788 121.223 0.121 0.000 2.334 344 L HA 0.496 4.838 4.340 0.004 0.000 0.270 344 L C 1.033 177.932 176.870 0.049 0.000 1.018 344 L CA -0.837 54.057 54.840 0.090 0.000 0.811 344 L CB 1.225 43.325 42.059 0.068 0.000 1.271 344 L HN 0.399 nan 8.230 nan 0.000 0.443 345 E N 0.448 120.668 120.200 0.035 0.000 2.416 345 E HA 0.140 4.492 4.350 0.004 0.000 0.189 345 E C -0.817 175.781 176.600 -0.004 0.000 1.091 345 E CA 0.208 56.617 56.400 0.015 0.000 0.889 345 E CB 0.307 30.013 29.700 0.011 0.000 1.015 345 E HN 0.499 nan 8.360 nan 0.000 0.479 346 E N 0.678 120.873 120.200 -0.007 0.000 2.857 346 E HA 0.039 4.391 4.350 0.004 0.000 0.309 346 E C -1.179 175.404 176.600 -0.028 0.000 1.113 346 E CA -0.640 55.746 56.400 -0.022 0.000 0.906 346 E CB 0.960 30.640 29.700 -0.033 0.000 1.191 346 E HN -0.107 nan 8.360 nan 0.000 0.449 347 K N 0.774 121.151 120.400 -0.038 0.000 2.397 347 K HA 0.315 4.637 4.320 0.004 0.000 0.265 347 K C -0.115 176.450 176.600 -0.059 0.000 0.982 347 K CA -0.093 56.160 56.287 -0.056 0.000 0.931 347 K CB 0.411 32.872 32.500 -0.064 0.000 0.943 347 K HN 0.250 nan 8.250 nan 0.000 0.501 348 V N 2.608 122.474 119.914 -0.081 0.000 2.624 348 V HA 0.106 4.228 4.120 0.004 0.000 0.294 348 V C 0.002 176.040 176.094 -0.094 0.000 1.077 348 V CA -0.828 61.430 62.300 -0.070 0.000 0.905 348 V CB 1.498 33.289 31.823 -0.054 0.000 1.025 348 V HN 0.590 nan 8.190 nan 0.000 0.440 349 L N 4.210 125.387 121.223 -0.075 0.000 2.737 349 L HA 0.252 4.594 4.340 0.004 0.000 0.279 349 L C 0.610 177.445 176.870 -0.059 0.000 1.200 349 L CA 0.926 55.718 54.840 -0.080 0.000 0.952 349 L CB 0.135 42.169 42.059 -0.042 0.000 1.240 349 L HN 0.876 nan 8.230 nan 0.000 0.486 350 A N 4.631 127.395 122.820 -0.093 0.000 2.465 350 A HA 0.468 4.790 4.320 0.004 0.000 0.292 350 A C -0.755 176.943 177.584 0.191 0.000 1.041 350 A CA -0.662 51.398 52.037 0.038 0.000 0.718 350 A CB 1.532 20.579 19.000 0.078 0.000 1.266 350 A HN 0.686 nan 8.150 nan 0.000 0.403 351 E N 1.860 122.205 120.200 0.242 0.000 2.175 351 E HA 0.496 4.848 4.350 0.004 0.000 0.278 351 E C 0.095 176.839 176.600 0.239 0.000 0.969 351 E CA -0.719 55.839 56.400 0.264 0.000 0.796 351 E CB 1.454 31.235 29.700 0.135 0.000 1.104 351 E HN 0.848 nan 8.360 nan 0.000 0.395 352 V N 1.798 121.797 119.914 0.142 0.000 2.644 352 V HA 0.301 4.423 4.120 0.004 0.000 0.305 352 V C 0.701 176.743 176.094 -0.086 0.000 1.053 352 V CA 0.373 62.547 62.300 -0.211 0.000 1.186 352 V CB -0.060 31.607 31.823 -0.260 0.000 0.895 352 V HN 0.925 nan 8.190 nan 0.000 0.490 353 G N 2.216 110.947 108.800 -0.116 0.000 2.734 353 G HA2 -0.107 3.855 3.960 0.004 0.000 0.277 353 G HA3 -0.107 3.855 3.960 0.004 0.000 0.277 353 G C -0.582 174.300 174.900 -0.030 0.000 1.099 353 G CA 0.136 45.200 45.100 -0.060 0.000 1.218 353 G HN 1.165 nan 8.290 nan 0.000 0.554 354 D N -0.641 119.732 120.400 -0.045 0.000 2.559 354 D HA 0.576 5.218 4.640 0.004 0.000 0.250 354 D C 0.125 176.387 176.300 -0.063 0.000 1.135 354 D CA -0.764 53.216 54.000 -0.032 0.000 0.955 354 D CB 1.398 42.204 40.800 0.010 0.000 1.442 354 D HN 0.272 nan 8.370 nan 0.000 0.471 355 R N 0.787 121.226 120.500 -0.102 0.000 2.215 355 R HA 0.539 4.881 4.340 0.004 0.000 0.336 355 R C -1.073 175.170 176.300 -0.094 0.000 0.996 355 R CA -0.548 55.465 56.100 -0.145 0.000 0.847 355 R CB 1.079 31.110 30.300 -0.450 0.000 1.127 355 R HN 0.059 nan 8.270 nan 0.000 0.465 356 V N 5.701 125.607 119.914 -0.013 0.000 2.443 356 V HA 0.254 4.376 4.120 0.004 0.000 0.293 356 V C -0.592 175.538 176.094 0.060 0.000 1.021 356 V CA -0.915 61.383 62.300 -0.004 0.000 0.848 356 V CB 1.591 33.361 31.823 -0.089 0.000 0.998 356 V HN 0.528 nan 8.190 nan 0.000 0.424 357 L N 6.546 127.839 121.223 0.117 0.000 2.375 357 L HA 0.635 4.978 4.340 0.004 0.000 0.271 357 L C -0.457 176.437 176.870 0.040 0.000 1.107 357 L CA 0.402 55.303 54.840 0.103 0.000 0.806 357 L CB 1.099 43.228 42.059 0.117 0.000 1.146 357 L HN 0.526 nan 8.230 nan 0.000 0.447 358 I N 3.501 124.082 120.570 0.017 0.000 2.441 358 I HA 0.522 4.695 4.170 0.004 0.000 0.295 358 I C 0.291 176.419 176.117 0.019 0.000 0.994 358 I CA -0.065 61.262 61.300 0.046 0.000 1.144 358 I CB 1.886 39.926 38.000 0.067 0.000 1.314 358 I HN 0.604 nan 8.210 nan 0.000 0.445 359 T N 4.341 118.938 114.554 0.071 0.000 2.841 359 T HA 0.639 4.991 4.350 0.004 0.000 0.276 359 T C 0.137 174.867 174.700 0.051 0.000 1.003 359 T CA -0.800 61.339 62.100 0.064 0.000 0.995 359 T CB 1.629 70.569 68.868 0.120 0.000 1.260 359 T HN 0.440 nan 8.240 nan 0.000 0.581 360 R N -0.554 119.960 120.500 0.025 0.000 3.228 360 R HA 0.668 5.010 4.340 0.004 0.000 0.229 360 R C -0.888 175.354 176.300 -0.095 0.000 1.583 360 R CA -0.878 55.222 56.100 0.000 0.000 1.035 360 R CB 0.622 30.955 30.300 0.054 0.000 1.696 360 R HN 0.318 nan 8.270 nan 0.000 0.523 361 L N 1.965 123.142 121.223 -0.078 0.000 2.594 361 L HA 0.381 4.723 4.340 0.004 0.000 0.245 361 L C -1.219 175.615 176.870 -0.060 0.000 1.460 361 L CA -0.186 54.574 54.840 -0.134 0.000 0.865 361 L CB 0.589 42.569 42.059 -0.131 0.000 1.131 361 L HN 0.500 nan 8.230 nan 0.000 0.506 362 D N 0.341 120.718 120.400 -0.038 0.000 2.837 362 D HA 0.403 5.045 4.640 0.004 0.000 0.294 362 D C -0.636 175.659 176.300 -0.009 0.000 1.158 362 D CA -0.558 53.435 54.000 -0.011 0.000 1.073 362 D CB 2.429 43.236 40.800 0.013 0.000 1.419 362 D HN 0.012 nan 8.370 nan 0.000 0.584 363 L N 2.887 124.110 121.223 -0.000 0.000 2.261 363 L HA 0.182 4.524 4.340 0.004 0.000 0.289 363 L C -1.293 175.582 176.870 0.008 0.000 1.059 363 L CA -1.606 53.235 54.840 0.002 0.000 0.816 363 L CB 1.542 43.602 42.059 0.001 0.000 1.191 363 L HN 0.095 nan 8.230 nan 0.000 0.431 364 P HA -0.065 nan 4.420 nan 0.000 0.221 364 P C -1.692 175.609 177.300 0.002 0.000 1.145 364 P CA 0.737 63.846 63.100 0.016 0.000 0.795 364 P CB -0.609 31.103 31.700 0.020 0.000 0.775 365 P HA -0.182 nan 4.420 nan 0.000 0.208 365 P C 1.787 179.089 177.300 0.002 0.000 1.200 365 P CA 2.219 65.316 63.100 -0.004 0.000 0.924 365 P CB -0.961 30.737 31.700 -0.003 0.000 0.774 366 T N -1.959 112.596 114.554 0.001 0.000 2.595 366 T HA -0.070 4.282 4.350 0.004 0.000 0.264 366 T C 1.123 175.824 174.700 0.002 0.000 1.058 366 T CA 1.516 63.616 62.100 -0.001 0.000 1.166 366 T CB -1.801 67.065 68.868 -0.003 0.000 0.863 366 T HN 0.152 nan 8.240 nan 0.000 0.415 367 T N 2.041 116.599 114.554 0.007 0.000 2.847 367 T HA 0.584 4.936 4.350 0.004 0.000 0.279 367 T C 0.018 174.741 174.700 0.037 0.000 0.984 367 T CA -0.857 61.252 62.100 0.015 0.000 0.988 367 T CB 0.887 69.766 68.868 0.018 0.000 1.040 367 T HN 0.214 nan 8.240 nan 0.000 0.528 368 L N 2.163 123.424 121.223 0.062 0.000 2.292 368 L HA 0.382 4.724 4.340 0.004 0.000 0.284 368 L C 1.865 178.805 176.870 0.117 0.000 1.065 368 L CA -0.577 54.318 54.840 0.091 0.000 0.806 368 L CB 1.249 43.376 42.059 0.114 0.000 1.175 368 L HN 0.785 nan 8.230 nan 0.000 0.431 369 R N 3.960 124.521 120.500 0.102 0.000 2.299 369 R HA 0.096 4.438 4.340 0.004 0.000 0.197 369 R C 0.681 177.036 176.300 0.092 0.000 0.971 369 R CA 0.161 56.318 56.100 0.095 0.000 1.030 369 R CB -0.243 30.101 30.300 0.073 0.000 0.932 369 R HN 0.625 nan 8.270 nan 0.000 0.477 373 H N -0.221 118.593 119.070 -0.427 0.000 2.604 373 H HA 0.604 5.162 4.556 0.003 0.000 0.306 373 H C 0.469 175.719 175.328 -0.130 0.000 1.075 373 H CA -0.162 55.689 56.048 -0.328 0.000 1.357 373 H CB 0.902 30.398 29.762 -0.444 0.000 1.426 373 H HN 0.704 nan 8.280 nan 0.000 0.470 374 G N 4.104 112.984 108.800 0.134 0.000 2.509 374 G HA2 0.446 4.408 3.960 0.004 0.000 0.328 374 G HA3 0.446 4.408 3.960 0.004 0.000 0.328 374 G C -1.467 173.368 174.900 -0.110 0.000 1.194 374 G CA -0.692 44.358 45.100 -0.083 0.000 0.967 374 G HN 0.519 nan 8.290 nan 0.000 0.488 375 L N 1.523 122.635 121.223 -0.185 0.000 2.504 375 L HA 0.398 4.740 4.340 0.004 0.000 0.265 375 L C 0.133 176.914 176.870 -0.147 0.000 0.975 375 L CA -0.612 54.135 54.840 -0.155 0.000 0.864 375 L CB 0.961 42.903 42.059 -0.194 0.000 1.212 375 L HN 0.488 nan 8.230 nan 0.000 0.416 376 I N 3.112 123.606 120.570 -0.126 0.000 2.906 376 I HA -0.205 3.967 4.170 0.004 0.000 0.302 376 I C 1.063 177.073 176.117 -0.179 0.000 1.220 376 I CA 0.559 61.762 61.300 -0.162 0.000 1.441 376 I CB 0.684 38.586 38.000 -0.163 0.000 1.336 376 I HN 0.687 nan 8.210 nan 0.000 0.565 377 E N 5.703 125.795 120.200 -0.179 0.000 2.225 377 E HA 0.136 4.488 4.350 0.004 0.000 0.202 377 E C -0.029 176.436 176.600 -0.226 0.000 0.987 377 E CA 0.547 56.883 56.400 -0.106 0.000 1.010 377 E CB 0.385 30.132 29.700 0.080 0.000 1.464 377 E HN 0.688 nan 8.360 nan 0.000 0.508 378 E N -1.418 118.653 120.200 -0.216 0.000 2.447 378 E HA 0.412 4.764 4.350 0.004 0.000 0.251 378 E C -0.922 175.447 176.600 -0.385 0.000 0.910 378 E CA -0.787 55.458 56.400 -0.259 0.000 0.841 378 E CB 0.862 30.532 29.700 -0.050 0.000 1.403 378 E HN 0.054 nan 8.360 nan 0.000 0.400 379 F N 1.049 121.027 119.950 0.046 0.000 2.679 379 F HA 0.234 4.764 4.527 0.004 0.000 0.354 379 F C -0.362 175.466 175.800 0.047 0.000 1.423 379 F CA -0.775 57.249 58.000 0.040 0.000 1.141 379 F CB 0.514 39.523 39.000 0.016 0.000 1.168 379 F HN 0.118 nan 8.300 nan 0.000 0.530 380 K N 0.915 121.436 120.400 0.201 0.000 2.123 380 K HA 0.678 5.000 4.320 0.004 0.000 0.248 380 K C -3.144 173.547 176.600 0.151 0.000 0.969 380 K CA -1.706 54.667 56.287 0.143 0.000 0.882 380 K CB 1.837 34.391 32.500 0.090 0.000 1.080 380 K HN -0.037 nan 8.250 nan 0.000 0.441 381 P HA 0.280 nan 4.420 nan 0.000 0.284 381 P C 0.330 177.686 177.300 0.094 0.000 1.287 381 P CA -0.789 62.379 63.100 0.113 0.000 0.824 381 P CB 0.677 32.426 31.700 0.081 0.000 1.180 382 I N -2.794 117.833 120.570 0.095 0.000 3.246 382 I HA 0.053 4.225 4.170 0.004 0.000 0.280 382 I C 0.423 176.558 176.117 0.030 0.000 1.239 382 I CA -0.476 60.867 61.300 0.070 0.000 1.336 382 I CB -0.481 37.562 38.000 0.073 0.000 1.383 382 I HN 0.476 nan 8.210 nan 0.000 0.617 383 K N 0.577 120.980 120.400 0.003 0.000 3.160 383 K HA -0.197 4.125 4.320 0.004 0.000 0.280 383 K C -0.588 176.001 176.600 -0.018 0.000 1.154 383 K CA 1.125 57.406 56.287 -0.010 0.000 0.822 383 K CB -1.492 31.010 32.500 0.004 0.000 1.239 383 K HN 0.805 nan 8.250 nan 0.000 0.489 384 D N -0.590 119.791 120.400 -0.032 0.000 2.453 384 D HA 0.182 4.824 4.640 0.004 0.000 0.256 384 D C 0.832 177.090 176.300 -0.070 0.000 1.152 384 D CA -0.056 53.925 54.000 -0.033 0.000 0.818 384 D CB 0.488 41.284 40.800 -0.007 0.000 1.259 384 D HN 0.129 nan 8.370 nan 0.000 0.531 385 L N 0.599 121.750 121.223 -0.120 0.000 2.700 385 L HA 0.220 4.562 4.340 0.004 0.000 0.234 385 L C -0.234 176.510 176.870 -0.210 0.000 1.156 385 L CA -0.097 54.613 54.840 -0.216 0.000 0.946 385 L CB -0.144 41.674 42.059 -0.402 0.000 1.216 385 L HN -0.064 nan 8.230 nan 0.000 0.493 386 N N 0.828 119.451 118.700 -0.128 0.000 2.688 386 N HA -0.212 4.530 4.740 0.004 0.000 0.258 386 N C 1.024 176.469 175.510 -0.108 0.000 1.016 386 N CA 0.404 53.398 53.050 -0.093 0.000 0.747 386 N CB -0.702 37.741 38.487 -0.073 0.000 0.895 386 N HN 0.229 nan 8.380 nan 0.000 0.543 387 I N 0.434 120.936 120.570 -0.113 0.000 2.090 387 I HA -0.241 3.931 4.170 0.004 0.000 0.236 387 I C 1.309 177.404 176.117 -0.038 0.000 1.064 387 I CA 1.519 62.764 61.300 -0.092 0.000 1.324 387 I CB -0.906 37.065 38.000 -0.049 0.000 1.044 387 I HN 0.480 nan 8.210 nan 0.000 0.399 388 K N 1.673 122.059 120.400 -0.022 0.000 4.166 388 K HA -0.157 4.165 4.320 0.004 0.000 0.276 388 K C -0.116 176.481 176.600 -0.005 0.000 0.808 388 K CA 0.994 57.275 56.287 -0.010 0.000 0.717 388 K CB -2.140 30.353 32.500 -0.011 0.000 1.774 388 K HN 0.532 nan 8.250 nan 0.000 0.427 389 K N 0.000 120.403 120.400 0.004 0.000 2.780 389 K HA 0.000 4.322 4.320 0.004 0.000 0.191 389 K CA 0.000 nan 56.287 nan 0.000 0.838 389 K CB 0.000 nan 32.500 nan 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543