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 1lrk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSSATVYGD NPKIPYVESF PTGTPQSPYG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPACW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD 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 0.000 176.381 176.300 0.134 0.000 1.140 1 M CA 0.000 55.413 55.300 0.189 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 R N 1.078 121.612 120.500 0.057 0.000 2.198 2 R HA 0.647 4.983 4.340 -0.007 0.000 0.339 2 R C -1.045 175.253 176.300 -0.002 0.000 1.020 2 R CA -0.625 55.501 56.100 0.043 0.000 0.864 2 R CB 1.744 32.075 30.300 0.053 0.000 1.105 2 R HN 0.438 nan 8.270 nan 0.000 0.463 3 V N 5.680 125.586 119.914 -0.014 0.000 2.448 3 V HA 0.354 4.470 4.120 -0.007 0.000 0.295 3 V C -1.032 175.038 176.094 -0.040 0.000 1.025 3 V CA -1.145 61.126 62.300 -0.048 0.000 0.859 3 V CB 1.715 33.478 31.823 -0.100 0.000 0.988 3 V HN 0.607 nan 8.190 nan 0.000 0.431 4 L N 7.970 129.170 121.223 -0.040 0.000 2.275 4 L HA 0.640 4.976 4.340 -0.007 0.000 0.288 4 L C -0.635 176.227 176.870 -0.013 0.000 1.046 4 L CA 0.317 55.137 54.840 -0.034 0.000 0.805 4 L CB 1.575 43.620 42.059 -0.022 0.000 1.193 4 L HN 0.481 nan 8.230 nan 0.000 0.426 5 V N 4.497 124.420 119.914 0.016 0.000 2.293 5 V HA 0.341 4.458 4.120 -0.007 0.000 0.275 5 V C 0.440 176.609 176.094 0.125 0.000 1.021 5 V CA -0.337 62.012 62.300 0.082 0.000 0.815 5 V CB 0.997 32.894 31.823 0.124 0.000 1.025 5 V HN 0.911 nan 8.190 nan 0.000 0.448 6 T N 1.154 115.804 114.554 0.161 0.000 2.913 6 T HA 0.493 4.839 4.350 -0.007 0.000 0.297 6 T C 1.235 176.092 174.700 0.261 0.000 1.029 6 T CA 0.504 62.726 62.100 0.204 0.000 1.104 6 T CB 1.314 70.379 68.868 0.330 0.000 0.964 6 T HN 1.756 nan 8.240 nan 0.000 0.532 7 G N 1.670 110.586 108.800 0.194 0.000 2.168 7 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.257 7 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.257 7 G C 1.116 176.086 174.900 0.117 0.000 0.997 7 G CA 0.316 45.518 45.100 0.171 0.000 0.708 7 G HN 1.478 nan 8.290 nan 0.000 0.520 8 G N 0.475 109.351 108.800 0.126 0.000 2.485 8 G HA2 0.013 3.969 3.960 -0.007 0.000 0.221 8 G HA3 0.013 3.969 3.960 -0.007 0.000 0.221 8 G C 1.890 176.772 174.900 -0.030 0.000 1.115 8 G CA 1.816 46.950 45.100 0.055 0.000 0.751 8 G HN 1.622 nan 8.290 nan 0.000 0.567 9 S N -0.130 115.572 115.700 0.004 0.000 2.593 9 S HA 0.390 4.856 4.470 -0.007 0.000 0.217 9 S C 1.414 175.943 174.600 -0.119 0.000 0.966 9 S CA 0.223 58.371 58.200 -0.087 0.000 0.914 9 S CB 0.294 63.444 63.200 -0.083 0.000 0.776 9 S HN 0.477 nan 8.310 nan 0.000 0.523 10 G N 0.461 109.214 108.800 -0.078 0.000 2.516 10 G HA2 0.324 4.280 3.960 -0.007 0.000 0.276 10 G HA3 0.324 4.280 3.960 -0.007 0.000 0.276 10 G C 0.327 175.211 174.900 -0.027 0.000 1.390 10 G CA -0.351 44.725 45.100 -0.040 0.000 1.050 10 G HN 0.160 nan 8.290 nan 0.000 0.519 11 Y N -0.081 120.154 120.300 -0.108 0.000 2.060 11 Y HA -0.124 4.422 4.550 -0.007 0.000 0.276 11 Y C 2.723 178.566 175.900 -0.094 0.000 1.127 11 Y CA 1.807 59.868 58.100 -0.065 0.000 1.104 11 Y CB -0.608 37.821 38.460 -0.053 0.000 0.983 11 Y HN 0.269 nan 8.280 nan 0.000 0.483 12 I N 0.074 120.353 120.570 -0.485 0.000 2.226 12 I HA -0.234 3.932 4.170 -0.007 0.000 0.245 12 I C 2.676 178.247 176.117 -0.910 0.000 1.100 12 I CA 1.397 62.217 61.300 -0.800 0.000 1.374 12 I CB -1.145 36.395 38.000 -0.766 0.000 1.057 12 I HN 0.386 nan 8.210 nan 0.000 0.413 13 G N 0.996 109.140 108.800 -1.093 0.000 2.446 13 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.217 13 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.217 13 G C 1.827 176.480 174.900 -0.412 0.000 1.168 13 G CA 1.265 45.781 45.100 -0.974 0.000 0.771 13 G HN 0.516 nan 8.290 nan 0.000 0.551 14 S N 0.596 116.118 115.700 -0.296 0.000 2.359 14 S HA -0.216 4.250 4.470 -0.007 0.000 0.224 14 S C 2.055 176.474 174.600 -0.301 0.000 1.035 14 S CA 1.858 59.894 58.200 -0.274 0.000 1.018 14 S CB -0.798 62.219 63.200 -0.306 0.000 0.876 14 S HN 0.541 nan 8.310 nan 0.000 0.448 15 H N 1.607 120.535 119.070 -0.238 0.000 2.353 15 H HA 0.032 4.584 4.556 -0.006 0.000 0.300 15 H C 2.541 177.793 175.328 -0.126 0.000 1.090 15 H CA 1.973 57.930 56.048 -0.152 0.000 1.327 15 H CB -0.906 28.728 29.762 -0.213 0.000 1.383 15 H HN 0.433 nan 8.280 nan 0.000 0.508 16 T N -0.441 114.060 114.554 -0.089 0.000 2.788 16 T HA -0.199 4.147 4.350 -0.007 0.000 0.268 16 T C 2.337 177.042 174.700 0.009 0.000 1.044 16 T CA 1.349 63.431 62.100 -0.030 0.000 1.139 16 T CB -0.638 68.224 68.868 -0.009 0.000 0.867 16 T HN 0.467 nan 8.240 nan 0.000 0.454 17 C N 0.891 120.169 119.300 -0.038 0.000 2.429 17 C HA -0.012 4.444 4.460 -0.007 0.000 0.277 17 C C 2.857 177.839 174.990 -0.013 0.000 1.262 17 C CA 0.116 59.122 59.018 -0.019 0.000 1.733 17 C CB -1.189 26.518 27.740 -0.055 0.000 2.010 17 C HN 0.360 nan 8.230 nan 0.000 0.483 18 V N 1.021 120.911 119.914 -0.040 0.000 2.287 18 V HA -0.265 3.851 4.120 -0.007 0.000 0.248 18 V C 2.656 178.775 176.094 0.041 0.000 1.053 18 V CA 1.915 64.205 62.300 -0.017 0.000 1.027 18 V CB -0.689 31.110 31.823 -0.041 0.000 0.646 18 V HN 0.580 nan 8.190 nan 0.000 0.447 19 Q N -0.507 119.332 119.800 0.066 0.000 2.084 19 Q HA -0.133 4.203 4.340 -0.007 0.000 0.202 19 Q C 2.301 178.366 176.000 0.109 0.000 0.978 19 Q CA 1.468 57.324 55.803 0.089 0.000 0.844 19 Q CB -0.498 28.298 28.738 0.096 0.000 0.898 19 Q HN 0.544 nan 8.270 nan 0.000 0.426 20 L N 0.317 121.611 121.223 0.118 0.000 2.012 20 L HA -0.216 4.120 4.340 -0.007 0.000 0.210 20 L C 2.518 179.501 176.870 0.189 0.000 1.073 20 L CA 1.065 56.027 54.840 0.203 0.000 0.748 20 L CB -0.588 41.548 42.059 0.128 0.000 0.891 20 L HN 0.170 nan 8.230 nan 0.000 0.431 21 L N -1.006 120.273 121.223 0.093 0.000 2.083 21 L HA -0.220 4.116 4.340 -0.007 0.000 0.209 21 L C 2.832 179.721 176.870 0.031 0.000 1.083 21 L CA 0.974 55.845 54.840 0.052 0.000 0.752 21 L CB -0.520 41.552 42.059 0.022 0.000 0.899 21 L HN 0.341 nan 8.230 nan 0.000 0.433 22 Q N -0.106 119.718 119.800 0.040 0.000 2.170 22 Q HA -0.151 4.185 4.340 -0.007 0.000 0.203 22 Q C 1.594 177.595 176.000 0.003 0.000 0.976 22 Q CA 1.176 56.996 55.803 0.028 0.000 0.858 22 Q CB -0.361 28.405 28.738 0.047 0.000 0.907 22 Q HN 0.481 nan 8.270 nan 0.000 0.433 23 N N -0.575 118.127 118.700 0.004 0.000 2.449 23 N HA 0.053 4.789 4.740 -0.007 0.000 0.191 23 N C 0.656 176.012 175.510 -0.257 0.000 1.161 23 N CA 0.839 53.839 53.050 -0.084 0.000 0.863 23 N CB 0.478 38.950 38.487 -0.024 0.000 0.980 23 N HN 0.373 nan 8.380 nan 0.000 0.458 24 G N 0.121 108.825 108.800 -0.160 0.000 2.148 24 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.254 24 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.254 24 G C -0.041 174.732 174.900 -0.212 0.000 0.981 24 G CA -0.043 44.956 45.100 -0.169 0.000 0.670 24 G HN 0.443 nan 8.290 nan 0.000 0.528 25 H N 0.540 119.618 119.070 0.014 0.000 2.544 25 H HA 0.317 4.869 4.556 -0.006 0.000 0.365 25 H C -0.300 175.034 175.328 0.011 0.000 1.268 25 H CA 0.022 56.076 56.048 0.012 0.000 1.400 25 H CB 0.711 30.478 29.762 0.009 0.000 1.538 25 H HN 0.227 nan 8.280 nan 0.000 0.597 26 D N 1.617 122.112 120.400 0.158 0.000 2.317 26 D HA 0.197 4.833 4.640 -0.007 0.000 0.234 26 D C -0.390 175.948 176.300 0.063 0.000 1.112 26 D CA -0.258 53.795 54.000 0.089 0.000 0.840 26 D CB 1.843 42.692 40.800 0.080 0.000 1.078 26 D HN 0.071 nan 8.370 nan 0.000 0.486 27 V N 3.776 123.706 119.914 0.026 0.000 2.435 27 V HA 0.368 4.484 4.120 -0.007 0.000 0.290 27 V C 0.051 176.103 176.094 -0.070 0.000 1.030 27 V CA -0.740 61.553 62.300 -0.012 0.000 0.881 27 V CB 1.589 33.410 31.823 -0.003 0.000 0.983 27 V HN 0.323 nan 8.190 nan 0.000 0.445 28 I N 5.836 126.349 120.570 -0.096 0.000 2.382 28 I HA 0.458 4.624 4.170 -0.007 0.000 0.286 28 I C -0.173 175.882 176.117 -0.102 0.000 1.002 28 I CA -0.021 61.174 61.300 -0.175 0.000 1.135 28 I CB 1.505 39.311 38.000 -0.323 0.000 1.288 28 I HN 0.402 nan 8.210 nan 0.000 0.448 29 I N 6.405 126.934 120.570 -0.068 0.000 2.331 29 I HA 0.330 4.496 4.170 -0.007 0.000 0.292 29 I C -0.713 175.349 176.117 -0.091 0.000 0.998 29 I CA -0.668 60.635 61.300 0.006 0.000 1.267 29 I CB 1.310 39.398 38.000 0.148 0.000 1.386 29 I HN 0.316 nan 8.210 nan 0.000 0.476 30 L N 7.305 128.489 121.223 -0.066 0.000 2.319 30 L HA 0.586 4.922 4.340 -0.007 0.000 0.281 30 L C -1.524 175.313 176.870 -0.055 0.000 1.005 30 L CA 0.149 54.901 54.840 -0.147 0.000 0.828 30 L CB 1.269 43.281 42.059 -0.078 0.000 1.227 30 L HN 0.641 nan 8.230 nan 0.000 0.415 31 D N 2.956 123.289 120.400 -0.112 0.000 2.859 31 D HA 0.216 4.852 4.640 -0.007 0.000 0.223 31 D C 0.212 176.545 176.300 0.055 0.000 1.218 31 D CA -0.236 53.803 54.000 0.066 0.000 0.850 31 D CB 1.972 42.911 40.800 0.232 0.000 1.656 31 D HN 0.772 nan 8.370 nan 0.000 0.484 32 N N 2.830 121.573 118.700 0.072 0.000 2.336 32 N HA 0.060 4.796 4.740 -0.007 0.000 0.189 32 N C 0.626 176.191 175.510 0.093 0.000 1.113 32 N CA -0.122 52.967 53.050 0.065 0.000 0.858 32 N CB 0.285 38.800 38.487 0.046 0.000 0.970 32 N HN 0.429 nan 8.380 nan 0.000 0.471 33 L N -0.351 120.942 121.223 0.117 0.000 4.232 33 L HA -0.315 4.021 4.340 -0.007 0.000 0.415 33 L C 1.639 178.546 176.870 0.062 0.000 1.168 33 L CA 0.318 55.215 54.840 0.096 0.000 0.966 33 L CB -3.013 39.113 42.059 0.112 0.000 2.052 33 L HN 0.631 nan 8.230 nan 0.000 0.887 34 C N -3.042 116.291 119.300 0.055 0.000 2.468 34 C HA 0.150 4.606 4.460 -0.007 0.000 0.277 34 C C 1.656 176.671 174.990 0.042 0.000 1.400 34 C CA 1.081 60.126 59.018 0.044 0.000 1.770 34 C CB -0.501 27.260 27.740 0.035 0.000 1.905 34 C HN 0.713 nan 8.230 nan 0.000 0.519 35 N N 0.552 119.278 118.700 0.044 0.000 2.307 35 N HA 0.202 4.938 4.740 -0.007 0.000 0.248 35 N C -0.452 175.082 175.510 0.041 0.000 1.322 35 N CA 0.548 53.625 53.050 0.045 0.000 0.861 35 N CB 0.810 39.325 38.487 0.047 0.000 1.303 35 N HN 0.811 nan 8.380 nan 0.000 0.498 36 S N -1.609 114.106 115.700 0.025 0.000 2.638 36 S HA 0.611 5.078 4.470 -0.007 0.000 0.274 36 S C -1.141 173.434 174.600 -0.041 0.000 1.157 36 S CA -0.899 57.290 58.200 -0.018 0.000 0.826 36 S CB 2.272 65.443 63.200 -0.049 0.000 1.139 36 S HN 0.019 nan 8.310 nan 0.000 0.474 37 K N 0.211 120.537 120.400 -0.122 0.000 2.318 37 K HA 0.473 4.789 4.320 -0.007 0.000 0.249 37 K C 0.641 177.104 176.600 -0.227 0.000 0.942 37 K CA -1.064 55.152 56.287 -0.118 0.000 0.808 37 K CB 1.784 34.253 32.500 -0.052 0.000 1.189 37 K HN 0.601 nan 8.250 nan 0.000 0.428 38 R N 0.231 120.607 120.500 -0.207 0.000 2.200 38 R HA -0.138 4.198 4.340 -0.007 0.000 0.234 38 R C 1.643 177.773 176.300 -0.285 0.000 1.127 38 R CA 1.635 57.539 56.100 -0.326 0.000 0.989 38 R CB -0.447 29.685 30.300 -0.279 0.000 0.869 38 R HN 0.630 nan 8.270 nan 0.000 0.459 39 S N 0.725 116.312 115.700 -0.189 0.000 2.469 39 S HA -0.089 4.377 4.470 -0.007 0.000 0.238 39 S C 1.951 176.433 174.600 -0.197 0.000 0.998 39 S CA 0.997 59.123 58.200 -0.123 0.000 0.957 39 S CB -0.158 63.048 63.200 0.011 0.000 0.764 39 S HN 0.215 nan 8.310 nan 0.000 0.514 40 V N 1.478 121.127 119.914 -0.442 0.000 2.871 40 V HA 0.070 4.186 4.120 -0.007 0.000 0.256 40 V C 1.977 177.883 176.094 -0.314 0.000 1.082 40 V CA 0.879 62.863 62.300 -0.527 0.000 1.105 40 V CB -0.599 30.683 31.823 -0.901 0.000 0.713 40 V HN 0.563 nan 8.190 nan 0.000 0.473 41 L N 1.200 122.232 121.223 -0.319 0.000 1.997 41 L HA -0.132 4.204 4.340 -0.007 0.000 0.216 41 L C 0.150 176.923 176.870 -0.161 0.000 1.074 41 L CA 2.277 56.958 54.840 -0.265 0.000 0.763 41 L CB -2.212 39.639 42.059 -0.347 0.000 0.890 41 L HN 0.350 nan 8.230 nan 0.000 0.434 42 P HA -0.089 nan 4.420 nan 0.000 0.220 42 P C 1.838 179.101 177.300 -0.061 0.000 1.148 42 P CA 1.119 64.183 63.100 -0.060 0.000 0.803 42 P CB -0.007 31.671 31.700 -0.036 0.000 0.782 43 V N -0.022 119.842 119.914 -0.083 0.000 2.379 43 V HA -0.186 3.930 4.120 -0.007 0.000 0.245 43 V C 2.613 178.627 176.094 -0.133 0.000 1.044 43 V CA 1.319 63.567 62.300 -0.086 0.000 1.036 43 V CB -1.089 30.698 31.823 -0.060 0.000 0.664 43 V HN -0.010 nan 8.190 nan 0.000 0.453 44 I N 0.546 121.021 120.570 -0.158 0.000 2.163 44 I HA -0.311 3.855 4.170 -0.007 0.000 0.243 44 I C 2.677 178.728 176.117 -0.111 0.000 1.085 44 I CA 2.273 63.474 61.300 -0.164 0.000 1.347 44 I CB -0.325 37.572 38.000 -0.172 0.000 1.044 44 I HN 0.443 nan 8.210 nan 0.000 0.408 45 E N 1.277 121.428 120.200 -0.082 0.000 2.077 45 E HA -0.300 4.046 4.350 -0.007 0.000 0.193 45 E C 2.371 178.960 176.600 -0.019 0.000 0.989 45 E CA 1.360 57.740 56.400 -0.033 0.000 0.800 45 E CB -0.112 29.602 29.700 0.022 0.000 0.746 45 E HN 0.320 nan 8.360 nan 0.000 0.452 46 R N 0.315 120.797 120.500 -0.031 0.000 2.066 46 R HA -0.093 4.243 4.340 -0.007 0.000 0.232 46 R C 2.449 178.727 176.300 -0.037 0.000 1.131 46 R CA 1.491 57.577 56.100 -0.023 0.000 0.955 46 R CB -0.280 30.007 30.300 -0.022 0.000 0.851 46 R HN 0.286 nan 8.270 nan 0.000 0.432 47 L N -0.187 120.985 121.223 -0.086 0.000 2.201 47 L HA -0.001 4.335 4.340 -0.007 0.000 0.212 47 L C 2.399 179.245 176.870 -0.039 0.000 1.105 47 L CA 1.115 55.891 54.840 -0.106 0.000 0.775 47 L CB -0.366 41.511 42.059 -0.303 0.000 0.913 47 L HN 0.472 nan 8.230 nan 0.000 0.440 48 G N -1.135 107.641 108.800 -0.039 0.000 2.551 48 G HA2 0.138 4.094 3.960 -0.007 0.000 0.216 48 G HA3 0.138 4.094 3.960 -0.007 0.000 0.216 48 G C 1.265 176.170 174.900 0.009 0.000 1.137 48 G CA 0.520 45.615 45.100 -0.008 0.000 0.798 48 G HN 0.481 nan 8.290 nan 0.000 0.536 49 G N -0.578 108.226 108.800 0.008 0.000 2.176 49 G HA2 -0.245 3.712 3.960 -0.007 0.000 0.252 49 G HA3 -0.245 3.712 3.960 -0.007 0.000 0.252 49 G C 0.048 174.964 174.900 0.027 0.000 1.024 49 G CA 0.890 46.001 45.100 0.018 0.000 0.755 49 G HN 0.872 nan 8.290 nan 0.000 0.507 50 K N -1.087 119.333 120.400 0.034 0.000 2.610 50 K HA 0.418 4.734 4.320 -0.007 0.000 0.278 50 K C -1.201 175.449 176.600 0.083 0.000 0.964 50 K CA -0.821 55.502 56.287 0.059 0.000 0.859 50 K CB 0.903 33.428 32.500 0.042 0.000 1.434 50 K HN 0.307 nan 8.250 nan 0.000 0.410 51 H N 3.318 122.393 119.070 0.008 0.000 2.620 51 H HA 0.422 4.974 4.556 -0.006 0.000 0.313 51 H C -2.288 173.051 175.328 0.019 0.000 1.075 51 H CA -1.245 54.809 56.048 0.010 0.000 1.397 51 H CB 1.136 30.907 29.762 0.015 0.000 1.446 51 H HN 0.264 nan 8.280 nan 0.000 0.493 52 P HA 0.201 nan 4.420 nan 0.000 0.292 52 P C -0.723 176.228 177.300 -0.582 0.000 1.283 52 P CA -0.756 62.107 63.100 -0.394 0.000 0.835 52 P CB 1.694 33.262 31.700 -0.220 0.000 1.017 53 T N 2.677 117.070 114.554 -0.268 0.000 2.856 53 T HA 0.358 4.704 4.350 -0.007 0.000 0.292 53 T C -0.502 174.174 174.700 -0.039 0.000 0.980 53 T CA 0.233 62.257 62.100 -0.128 0.000 1.091 53 T CB -0.063 68.753 68.868 -0.087 0.000 0.936 53 T HN 0.239 nan 8.240 nan 0.000 0.503 54 F N 3.851 123.738 119.950 -0.105 0.000 2.469 54 F HA 0.644 5.167 4.527 -0.007 0.000 0.332 54 F C -1.027 174.754 175.800 -0.032 0.000 1.103 54 F CA -0.962 56.993 58.000 -0.074 0.000 0.979 54 F CB 1.093 40.059 39.000 -0.056 0.000 1.137 54 F HN 0.250 nan 8.300 nan 0.000 0.463 55 V N 5.572 124.958 119.914 -0.879 0.000 2.525 55 V HA 0.262 4.378 4.120 -0.007 0.000 0.299 55 V C -0.632 174.795 176.094 -1.113 0.000 1.034 55 V CA -0.958 60.916 62.300 -0.710 0.000 0.863 55 V CB 1.543 33.176 31.823 -0.318 0.000 0.999 55 V HN 0.770 nan 8.190 nan 0.000 0.423 56 E N 3.495 123.222 120.200 -0.787 0.000 2.229 56 E HA 0.664 5.010 4.350 -0.007 0.000 0.283 56 E C 0.151 176.633 176.600 -0.198 0.000 1.030 56 E CA 0.171 56.308 56.400 -0.439 0.000 0.836 56 E CB 1.268 30.966 29.700 -0.004 0.000 1.068 56 E HN 0.950 nan 8.360 nan 0.000 0.401 57 G N 3.258 111.978 108.800 -0.132 0.000 2.342 57 G HA2 0.109 4.065 3.960 -0.007 0.000 0.297 57 G HA3 0.109 4.065 3.960 -0.007 0.000 0.297 57 G C -1.772 173.115 174.900 -0.022 0.000 1.313 57 G CA -0.722 44.342 45.100 -0.060 0.000 0.830 57 G HN 0.532 nan 8.290 nan 0.000 0.506 58 D N -0.296 120.104 120.400 -0.001 0.000 2.481 58 D HA 0.369 5.005 4.640 -0.007 0.000 0.244 58 D C 1.869 178.188 176.300 0.031 0.000 1.057 58 D CA -0.548 53.465 54.000 0.023 0.000 0.848 58 D CB 2.055 42.870 40.800 0.025 0.000 1.388 58 D HN 0.456 nan 8.370 nan 0.000 0.475 59 I N 0.834 121.439 120.570 0.059 0.000 2.567 59 I HA -0.163 4.003 4.170 -0.007 0.000 0.257 59 I C 1.852 177.993 176.117 0.040 0.000 1.184 59 I CA 0.686 62.024 61.300 0.064 0.000 1.451 59 I CB -0.108 37.970 38.000 0.131 0.000 1.089 59 I HN 0.122 nan 8.210 nan 0.000 0.441 60 R N 1.251 121.775 120.500 0.040 0.000 2.237 60 R HA -0.011 4.325 4.340 -0.007 0.000 0.219 60 R C 0.806 177.117 176.300 0.018 0.000 1.080 60 R CA 0.446 56.563 56.100 0.029 0.000 0.995 60 R CB -0.438 29.882 30.300 0.032 0.000 0.875 60 R HN 0.359 nan 8.270 nan 0.000 0.462 61 N N 1.750 120.461 118.700 0.017 0.000 2.663 61 N HA -0.061 4.675 4.740 -0.007 0.000 0.250 61 N C 0.451 175.967 175.510 0.010 0.000 1.129 61 N CA 0.213 53.271 53.050 0.013 0.000 0.995 61 N CB 0.775 39.269 38.487 0.012 0.000 1.324 61 N HN 0.188 nan 8.380 nan 0.000 0.512 62 E N 2.765 122.969 120.200 0.007 0.000 2.118 62 E HA -0.223 4.123 4.350 -0.007 0.000 0.195 62 E C 1.347 177.954 176.600 0.013 0.000 0.992 62 E CA 1.263 57.666 56.400 0.005 0.000 0.804 62 E CB 0.158 29.858 29.700 -0.002 0.000 0.741 62 E HN 0.677 nan 8.360 nan 0.000 0.458 63 A N 1.000 123.829 122.820 0.016 0.000 1.877 63 A HA -0.176 4.140 4.320 -0.007 0.000 0.216 63 A C 2.136 179.737 177.584 0.029 0.000 1.186 63 A CA 1.409 53.460 52.037 0.024 0.000 0.620 63 A CB -0.654 18.358 19.000 0.020 0.000 0.822 63 A HN 0.390 nan 8.150 nan 0.000 0.443 64 L N -0.992 120.244 121.223 0.022 0.000 2.093 64 L HA -0.118 4.218 4.340 -0.007 0.000 0.208 64 L C 2.273 179.159 176.870 0.025 0.000 1.085 64 L CA 1.864 56.717 54.840 0.022 0.000 0.755 64 L CB -0.487 41.578 42.059 0.010 0.000 0.904 64 L HN 0.274 nan 8.230 nan 0.000 0.435 65 M N -0.765 118.846 119.600 0.018 0.000 2.080 65 M HA -0.177 4.299 4.480 -0.007 0.000 0.260 65 M C 2.209 178.519 176.300 0.015 0.000 1.068 65 M CA 2.171 57.479 55.300 0.014 0.000 1.109 65 M CB -1.927 30.677 32.600 0.006 0.000 1.342 65 M HN 0.296 nan 8.290 nan 0.000 0.405 66 T N 0.035 114.602 114.554 0.022 0.000 2.684 66 T HA -0.195 4.151 4.350 -0.007 0.000 0.267 66 T C 1.784 176.538 174.700 0.090 0.000 1.036 66 T CA 1.707 63.822 62.100 0.025 0.000 1.148 66 T CB -0.267 68.639 68.868 0.063 0.000 0.863 66 T HN 0.486 nan 8.240 nan 0.000 0.436 67 E N 0.669 120.934 120.200 0.110 0.000 2.049 67 E HA -0.165 4.181 4.350 -0.007 0.000 0.198 67 E C 2.193 178.867 176.600 0.123 0.000 1.007 67 E CA 1.329 57.803 56.400 0.123 0.000 0.809 67 E CB -0.288 29.455 29.700 0.071 0.000 0.749 67 E HN 0.491 nan 8.360 nan 0.000 0.450 68 I N 0.846 121.481 120.570 0.109 0.000 2.118 68 I HA -0.339 3.827 4.170 -0.007 0.000 0.241 68 I C 2.581 178.807 176.117 0.181 0.000 1.070 68 I CA 1.119 62.526 61.300 0.178 0.000 1.327 68 I CB -0.311 37.753 38.000 0.106 0.000 1.034 68 I HN 0.225 nan 8.210 nan 0.000 0.405 69 L N -0.453 120.807 121.223 0.061 0.000 2.042 69 L HA -0.280 4.056 4.340 -0.007 0.000 0.210 69 L C 2.541 179.407 176.870 -0.006 0.000 1.076 69 L CA 1.666 56.500 54.840 -0.009 0.000 0.749 69 L CB -0.823 41.163 42.059 -0.121 0.000 0.893 69 L HN 0.322 nan 8.230 nan 0.000 0.432 70 H N -0.805 118.283 119.070 0.031 0.000 2.307 70 H HA -0.153 4.399 4.556 -0.006 0.000 0.303 70 H C 2.009 177.321 175.328 -0.027 0.000 1.073 70 H CA 1.297 57.346 56.048 0.003 0.000 1.338 70 H CB 0.185 29.943 29.762 -0.005 0.000 1.389 70 H HN 0.249 nan 8.280 nan 0.000 0.503 71 D N -0.002 120.448 120.400 0.084 0.000 2.106 71 D HA -0.157 4.479 4.640 -0.007 0.000 0.191 71 D C 1.436 177.588 176.300 -0.247 0.000 0.997 71 D CA 1.391 55.304 54.000 -0.144 0.000 0.834 71 D CB -0.315 40.297 40.800 -0.314 0.000 0.956 71 D HN 0.599 nan 8.370 nan 0.000 0.448 72 H N -0.370 118.726 119.070 0.043 0.000 2.526 72 H HA 0.446 4.998 4.556 -0.007 0.000 0.274 72 H C 0.659 176.002 175.328 0.025 0.000 0.999 72 H CA 0.514 56.580 56.048 0.030 0.000 1.157 72 H CB 0.278 30.052 29.762 0.021 0.000 1.407 72 H HN 0.036 nan 8.280 nan 0.000 0.568 73 A N 1.458 124.338 122.820 0.100 0.000 2.640 73 A HA -0.203 4.113 4.320 -0.007 0.000 0.300 73 A C 0.497 178.111 177.584 0.050 0.000 1.499 73 A CA 0.087 52.164 52.037 0.066 0.000 0.759 73 A CB -2.416 16.617 19.000 0.055 0.000 1.048 73 A HN 0.272 nan 8.150 nan 0.000 0.450 74 I N 0.491 121.086 120.570 0.043 0.000 2.775 74 I HA -0.007 4.159 4.170 -0.007 0.000 0.290 74 I C 1.190 177.290 176.117 -0.028 0.000 1.203 74 I CA 0.584 61.890 61.300 0.009 0.000 1.433 74 I CB 0.125 38.124 38.000 -0.003 0.000 1.354 74 I HN 0.429 nan 8.210 nan 0.000 0.579 75 D N 2.623 123.003 120.400 -0.033 0.000 2.394 75 D HA 0.026 4.662 4.640 -0.007 0.000 0.226 75 D C 0.829 177.077 176.300 -0.087 0.000 0.990 75 D CA 0.928 54.895 54.000 -0.054 0.000 0.902 75 D CB 0.822 41.602 40.800 -0.033 0.000 1.038 75 D HN 0.593 nan 8.370 nan 0.000 0.499 76 T N -0.210 114.297 114.554 -0.078 0.000 2.889 76 T HA 0.472 4.818 4.350 -0.007 0.000 0.315 76 T C -1.859 172.796 174.700 -0.074 0.000 1.291 76 T CA -0.574 61.474 62.100 -0.087 0.000 1.028 76 T CB 1.787 70.598 68.868 -0.095 0.000 1.235 76 T HN -0.295 nan 8.240 nan 0.000 0.491 77 V N 4.514 124.387 119.914 -0.068 0.000 2.588 77 V HA 0.577 4.693 4.120 -0.007 0.000 0.304 77 V C -0.378 175.552 176.094 -0.272 0.000 1.042 77 V CA -0.801 61.445 62.300 -0.091 0.000 0.877 77 V CB 1.676 33.528 31.823 0.049 0.000 0.996 77 V HN 0.784 nan 8.190 nan 0.000 0.425 78 I N 4.134 124.557 120.570 -0.244 0.000 2.330 78 I HA 0.365 4.531 4.170 -0.007 0.000 0.289 78 I C -0.547 175.356 176.117 -0.357 0.000 1.001 78 I CA -0.536 60.547 61.300 -0.362 0.000 1.193 78 I CB 1.021 38.860 38.000 -0.268 0.000 1.345 78 I HN 0.645 nan 8.210 nan 0.000 0.461 79 H N 6.730 125.428 119.070 -0.621 0.000 2.661 79 H HA 0.362 4.914 4.556 -0.007 0.000 0.290 79 H C -0.560 174.600 175.328 -0.280 0.000 1.082 79 H CA -0.742 55.116 56.048 -0.317 0.000 1.234 79 H CB 0.464 30.119 29.762 -0.179 0.000 1.387 79 H HN 0.436 nan 8.280 nan 0.000 0.476 80 F N 2.267 122.148 119.950 -0.114 0.000 2.717 80 F HA 0.382 4.905 4.527 -0.006 0.000 0.297 80 F C 1.550 177.247 175.800 -0.172 0.000 1.113 80 F CA 0.310 58.213 58.000 -0.161 0.000 1.319 80 F CB -0.002 38.946 39.000 -0.087 0.000 1.097 80 F HN 0.560 nan 8.300 nan 0.000 0.595 81 A N 0.955 123.799 122.820 0.040 0.000 2.520 81 A HA 0.507 4.823 4.320 -0.007 0.000 0.245 81 A C 0.736 178.343 177.584 0.040 0.000 1.072 81 A CA 1.058 53.156 52.037 0.101 0.000 0.761 81 A CB -0.766 18.372 19.000 0.231 0.000 1.004 81 A HN 0.530 nan 8.150 nan 0.000 0.499 82 G N 0.488 109.330 108.800 0.070 0.000 2.324 82 G HA2 0.432 4.388 3.960 -0.007 0.000 0.293 82 G HA3 0.432 4.388 3.960 -0.007 0.000 0.293 82 G C -1.276 173.632 174.900 0.013 0.000 1.297 82 G CA -0.967 44.167 45.100 0.057 0.000 0.853 82 G HN 0.798 nan 8.290 nan 0.000 0.535 83 L N 0.059 121.228 121.223 -0.091 0.000 2.334 83 L HA 0.646 4.982 4.340 -0.007 0.000 0.275 83 L C 0.886 177.813 176.870 0.094 0.000 1.036 83 L CA -0.797 53.915 54.840 -0.213 0.000 0.807 83 L CB 1.991 43.532 42.059 -0.863 0.000 1.231 83 L HN 0.912 nan 8.230 nan 0.000 0.438 84 K N 0.353 120.840 120.400 0.145 0.000 2.562 84 K HA 0.422 4.738 4.320 -0.007 0.000 0.201 84 K C -0.199 176.244 176.600 -0.261 0.000 1.131 84 K CA -0.373 55.859 56.287 -0.092 0.000 1.059 84 K CB 1.012 33.462 32.500 -0.084 0.000 0.913 84 K HN 0.442 nan 8.250 nan 0.000 0.563 85 A N 1.435 124.328 122.820 0.120 0.000 2.310 85 A HA 0.348 4.664 4.320 -0.007 0.000 0.300 85 A C 1.254 178.737 177.584 -0.168 0.000 1.269 85 A CA -0.640 51.388 52.037 -0.014 0.000 0.909 85 A CB 0.421 19.476 19.000 0.092 0.000 1.144 85 A HN 0.084 nan 8.150 nan 0.000 0.540 86 V N 3.931 123.717 119.914 -0.213 0.000 2.255 86 V HA -0.259 3.857 4.120 -0.007 0.000 0.247 86 V C 2.782 178.788 176.094 -0.145 0.000 1.051 86 V CA 2.823 65.029 62.300 -0.158 0.000 1.018 86 V CB -1.235 30.551 31.823 -0.062 0.000 0.641 86 V HN 0.965 nan 8.190 nan 0.000 0.445 87 G N -0.651 108.097 108.800 -0.086 0.000 2.418 87 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.217 87 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.217 87 G C 1.537 176.377 174.900 -0.100 0.000 1.158 87 G CA 0.965 46.025 45.100 -0.067 0.000 0.771 87 G HN 0.632 nan 8.290 nan 0.000 0.545 88 E N 1.138 121.275 120.200 -0.104 0.000 2.110 88 E HA -0.187 4.160 4.350 -0.007 0.000 0.193 88 E C 2.582 179.021 176.600 -0.268 0.000 0.988 88 E CA 1.628 57.976 56.400 -0.088 0.000 0.804 88 E CB -0.293 29.435 29.700 0.047 0.000 0.745 88 E HN 0.495 nan 8.360 nan 0.000 0.458 89 S N -0.052 115.242 115.700 -0.677 0.000 2.383 89 S HA -0.133 4.333 4.470 -0.007 0.000 0.229 89 S C 2.059 176.446 174.600 -0.355 0.000 1.030 89 S CA 1.319 58.938 58.200 -0.968 0.000 1.002 89 S CB -0.444 62.025 63.200 -1.218 0.000 0.829 89 S HN 0.201 nan 8.310 nan 0.000 0.467 90 V N 1.510 121.300 119.914 -0.206 0.000 2.626 90 V HA -0.072 4.044 4.120 -0.007 0.000 0.252 90 V C 2.835 178.901 176.094 -0.046 0.000 1.067 90 V CA 1.627 63.875 62.300 -0.086 0.000 1.081 90 V CB -0.621 31.169 31.823 -0.056 0.000 0.686 90 V HN 0.504 nan 8.190 nan 0.000 0.468 91 Q N 0.158 119.926 119.800 -0.054 0.000 2.250 91 Q HA 0.061 4.397 4.340 -0.007 0.000 0.200 91 Q C 1.002 177.015 176.000 0.022 0.000 0.941 91 Q CA 0.858 56.657 55.803 -0.007 0.000 0.872 91 Q CB 0.114 28.855 28.738 0.005 0.000 0.965 91 Q HN 0.538 nan 8.270 nan 0.000 0.480 92 K N 0.978 121.391 120.400 0.023 0.000 3.022 92 K HA 0.203 4.519 4.320 -0.007 0.000 0.178 92 K C -2.008 174.674 176.600 0.137 0.000 1.089 92 K CA -1.248 55.098 56.287 0.097 0.000 0.916 92 K CB 1.465 34.059 32.500 0.156 0.000 1.159 92 K HN -0.110 nan 8.250 nan 0.000 0.592 93 P HA -0.215 nan 4.420 nan 0.000 0.216 93 P C 1.269 178.719 177.300 0.251 0.000 1.153 93 P CA 1.209 64.386 63.100 0.128 0.000 0.858 93 P CB 0.228 32.053 31.700 0.208 0.000 0.789 94 L N -0.176 121.199 121.223 0.254 0.000 2.042 94 L HA -0.183 4.153 4.340 -0.007 0.000 0.210 94 L C 2.664 179.664 176.870 0.217 0.000 1.076 94 L CA 1.767 56.761 54.840 0.256 0.000 0.749 94 L CB -1.138 41.020 42.059 0.165 0.000 0.893 94 L HN 0.048 nan 8.230 nan 0.000 0.432 95 E N -0.690 119.623 120.200 0.189 0.000 2.110 95 E HA -0.232 4.114 4.350 -0.007 0.000 0.193 95 E C 2.142 178.768 176.600 0.043 0.000 0.988 95 E CA 1.387 57.857 56.400 0.118 0.000 0.804 95 E CB -0.110 29.667 29.700 0.129 0.000 0.745 95 E HN 0.460 nan 8.360 nan 0.000 0.458 96 Y N -0.483 119.813 120.300 -0.008 0.000 2.184 96 Y HA -0.190 4.356 4.550 -0.007 0.000 0.290 96 Y C 1.968 177.809 175.900 -0.099 0.000 1.129 96 Y CA 1.229 59.281 58.100 -0.081 0.000 1.144 96 Y CB -0.545 37.800 38.460 -0.192 0.000 0.995 96 Y HN 0.134 nan 8.280 nan 0.000 0.513 97 Y N -0.709 119.704 120.300 0.188 0.000 2.293 97 Y HA -0.223 4.323 4.550 -0.006 0.000 0.291 97 Y C 2.255 178.192 175.900 0.062 0.000 1.137 97 Y CA 1.230 59.392 58.100 0.103 0.000 1.202 97 Y CB -0.208 38.298 38.460 0.077 0.000 0.990 97 Y HN 0.101 nan 8.280 nan 0.000 0.537 98 D N -0.228 120.287 120.400 0.191 0.000 2.103 98 D HA -0.160 4.476 4.640 -0.007 0.000 0.199 98 D C 1.750 178.094 176.300 0.075 0.000 0.978 98 D CA 1.293 55.360 54.000 0.113 0.000 0.829 98 D CB -0.265 40.588 40.800 0.088 0.000 0.981 98 D HN 0.154 nan 8.370 nan 0.000 0.464 99 N N -0.003 118.717 118.700 0.032 0.000 2.142 99 N HA -0.106 4.630 4.740 -0.007 0.000 0.186 99 N C 1.314 176.867 175.510 0.072 0.000 1.023 99 N CA 0.874 53.936 53.050 0.021 0.000 0.852 99 N CB -0.132 38.315 38.487 -0.067 0.000 0.998 99 N HN 0.247 nan 8.380 nan 0.000 0.424 100 N N 0.479 119.222 118.700 0.072 0.000 2.182 100 N HA -0.026 4.710 4.740 -0.007 0.000 0.186 100 N C 2.051 177.642 175.510 0.136 0.000 1.036 100 N CA 0.644 53.769 53.050 0.126 0.000 0.850 100 N CB -0.709 37.838 38.487 0.100 0.000 1.010 100 N HN -0.032 nan 8.380 nan 0.000 0.432 101 V N 1.672 121.665 119.914 0.130 0.000 2.273 101 V HA -0.113 4.003 4.120 -0.007 0.000 0.242 101 V C 2.120 178.246 176.094 0.053 0.000 1.035 101 V CA 1.617 63.974 62.300 0.096 0.000 1.013 101 V CB -0.790 31.122 31.823 0.148 0.000 0.652 101 V HN 0.277 nan 8.190 nan 0.000 0.452 102 N N 1.163 119.903 118.700 0.066 0.000 2.166 102 N HA -0.096 4.640 4.740 -0.007 0.000 0.186 102 N C 1.837 177.365 175.510 0.031 0.000 1.019 102 N CA 1.702 54.771 53.050 0.033 0.000 0.856 102 N CB -0.589 37.922 38.487 0.040 0.000 0.993 102 N HN 0.383 nan 8.380 nan 0.000 0.426 103 G N -0.966 107.873 108.800 0.066 0.000 2.446 103 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.217 103 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.217 103 G C 1.497 176.437 174.900 0.066 0.000 1.168 103 G CA 1.535 46.685 45.100 0.084 0.000 0.771 103 G HN 0.392 nan 8.290 nan 0.000 0.551 104 T N 0.968 115.575 114.554 0.088 0.000 2.788 104 T HA -0.100 4.246 4.350 -0.007 0.000 0.268 104 T C 2.229 176.844 174.700 -0.141 0.000 1.044 104 T CA 1.124 63.209 62.100 -0.025 0.000 1.139 104 T CB -0.174 68.698 68.868 0.007 0.000 0.867 104 T HN 0.143 nan 8.240 nan 0.000 0.454 105 L N 1.373 122.535 121.223 -0.102 0.000 2.046 105 L HA -0.013 4.323 4.340 -0.007 0.000 0.208 105 L C 2.433 179.239 176.870 -0.106 0.000 1.077 105 L CA 1.661 56.425 54.840 -0.127 0.000 0.747 105 L CB -0.372 41.633 42.059 -0.091 0.000 0.896 105 L HN -0.001 nan 8.230 nan 0.000 0.432 106 R N -0.559 119.902 120.500 -0.064 0.000 2.075 106 R HA -0.121 4.215 4.340 -0.007 0.000 0.232 106 R C 2.191 178.459 176.300 -0.053 0.000 1.126 106 R CA 1.554 57.627 56.100 -0.045 0.000 0.963 106 R CB -1.273 29.017 30.300 -0.017 0.000 0.858 106 R HN 0.366 nan 8.270 nan 0.000 0.435 107 L N 2.133 123.314 121.223 -0.070 0.000 2.012 107 L HA -0.128 4.208 4.340 -0.007 0.000 0.210 107 L C 2.253 179.075 176.870 -0.079 0.000 1.073 107 L CA 1.649 56.444 54.840 -0.074 0.000 0.748 107 L CB -0.552 41.421 42.059 -0.144 0.000 0.891 107 L HN 0.233 nan 8.230 nan 0.000 0.431 108 I N -4.113 116.361 120.570 -0.161 0.000 2.761 108 I HA -0.064 4.103 4.170 -0.007 0.000 0.261 108 I C 2.028 178.105 176.117 -0.066 0.000 1.198 108 I CA 1.056 62.268 61.300 -0.145 0.000 1.482 108 I CB -0.622 37.147 38.000 -0.385 0.000 1.100 108 I HN 0.104 nan 8.210 nan 0.000 0.445 109 S N 1.855 117.503 115.700 -0.087 0.000 2.383 109 S HA 0.030 4.496 4.470 -0.007 0.000 0.227 109 S C 2.332 176.925 174.600 -0.012 0.000 1.026 109 S CA 1.292 59.458 58.200 -0.057 0.000 0.981 109 S CB -0.267 62.897 63.200 -0.061 0.000 0.818 109 S HN 0.675 nan 8.310 nan 0.000 0.472 110 A N 1.591 124.404 122.820 -0.011 0.000 1.930 110 A HA -0.030 4.287 4.320 -0.007 0.000 0.217 110 A C 2.130 179.710 177.584 -0.006 0.000 1.175 110 A CA 1.308 53.341 52.037 -0.006 0.000 0.627 110 A CB -0.609 18.385 19.000 -0.009 0.000 0.815 110 A HN 0.448 nan 8.150 nan 0.000 0.443 111 M N -1.090 118.531 119.600 0.035 0.000 2.080 111 M HA -0.173 4.303 4.480 -0.007 0.000 0.260 111 M C 2.395 178.757 176.300 0.103 0.000 1.068 111 M CA 1.340 56.672 55.300 0.053 0.000 1.109 111 M CB -0.333 32.359 32.600 0.155 0.000 1.342 111 M HN 0.265 nan 8.290 nan 0.000 0.405 112 R N 0.216 120.837 120.500 0.203 0.000 2.083 112 R HA -0.102 4.234 4.340 -0.007 0.000 0.237 112 R C 2.244 178.597 176.300 0.088 0.000 1.137 112 R CA 1.829 58.049 56.100 0.200 0.000 0.951 112 R CB -1.163 29.200 30.300 0.104 0.000 0.851 112 R HN 0.441 nan 8.270 nan 0.000 0.434 113 A N 0.812 123.659 122.820 0.044 0.000 1.972 113 A HA -0.029 4.287 4.320 -0.007 0.000 0.219 113 A C 2.070 179.663 177.584 0.015 0.000 1.169 113 A CA 1.729 53.789 52.037 0.038 0.000 0.635 113 A CB -0.298 18.726 19.000 0.040 0.000 0.810 113 A HN 0.353 nan 8.150 nan 0.000 0.446 114 A N -1.356 121.397 122.820 -0.112 0.000 2.275 114 A HA 0.271 4.587 4.320 -0.007 0.000 0.212 114 A C 0.683 178.167 177.584 -0.166 0.000 1.201 114 A CA 0.439 52.259 52.037 -0.362 0.000 0.843 114 A CB -0.313 18.347 19.000 -0.567 0.000 0.873 114 A HN 0.501 nan 8.150 nan 0.000 0.492 115 N N -1.035 117.635 118.700 -0.050 0.000 2.776 115 N HA -0.126 4.610 4.740 -0.007 0.000 0.250 115 N C -0.419 175.023 175.510 -0.113 0.000 1.112 115 N CA 1.018 54.048 53.050 -0.033 0.000 0.733 115 N CB -1.729 36.761 38.487 0.006 0.000 1.097 115 N HN 0.270 nan 8.380 nan 0.000 0.558 116 V N 1.042 120.854 119.914 -0.170 0.000 2.439 116 V HA 0.279 4.395 4.120 -0.007 0.000 0.282 116 V C 1.207 176.919 176.094 -0.636 0.000 1.039 116 V CA -0.127 62.002 62.300 -0.285 0.000 0.913 116 V CB 1.772 33.468 31.823 -0.211 0.000 0.983 116 V HN 0.290 nan 8.190 nan 0.000 0.460 117 K N 1.660 121.595 120.400 -0.774 0.000 2.619 117 K HA 0.386 4.702 4.320 -0.007 0.000 0.201 117 K C -0.283 175.761 176.600 -0.927 0.000 1.090 117 K CA -0.486 54.903 56.287 -1.496 0.000 1.063 117 K CB 0.459 32.280 32.500 -1.132 0.000 0.810 117 K HN 0.467 nan 8.250 nan 0.000 0.506 118 N N 1.498 119.892 118.700 -0.510 0.000 2.407 118 N HA 0.363 5.099 4.740 -0.007 0.000 0.277 118 N C -1.918 173.591 175.510 -0.003 0.000 0.995 118 N CA -0.306 52.640 53.050 -0.173 0.000 0.903 118 N CB 1.369 39.791 38.487 -0.109 0.000 1.218 118 N HN 0.158 nan 8.380 nan 0.000 0.487 119 F N 2.410 122.335 119.950 -0.042 0.000 2.569 119 F HA 0.530 5.053 4.527 -0.007 0.000 0.312 119 F C -1.169 174.687 175.800 0.093 0.000 1.109 119 F CA -0.912 57.117 58.000 0.048 0.000 0.919 119 F CB 1.439 40.546 39.000 0.178 0.000 1.211 119 F HN 0.193 nan 8.300 nan 0.000 0.446 120 I N 6.779 127.137 120.570 -0.353 0.000 2.420 120 I HA 0.215 4.381 4.170 -0.007 0.000 0.282 120 I C -0.994 174.906 176.117 -0.361 0.000 1.019 120 I CA -0.501 60.652 61.300 -0.244 0.000 1.130 120 I CB 1.106 38.970 38.000 -0.227 0.000 1.262 120 I HN 0.513 nan 8.210 nan 0.000 0.454 121 F N 4.912 124.734 119.950 -0.214 0.000 2.405 121 F HA 0.305 4.828 4.527 -0.007 0.000 0.355 121 F C 0.890 176.648 175.800 -0.069 0.000 1.121 121 F CA -0.209 57.732 58.000 -0.098 0.000 1.112 121 F CB 1.190 40.326 39.000 0.227 0.000 1.126 121 F HN 0.396 nan 8.300 nan 0.000 0.481 122 S N 5.068 120.421 115.700 -0.578 0.000 2.498 122 S HA 0.113 4.579 4.470 -0.007 0.000 0.314 122 S C 0.259 174.315 174.600 -0.906 0.000 1.141 122 S CA -0.235 57.751 58.200 -0.357 0.000 1.087 122 S CB 0.024 63.198 63.200 -0.043 0.000 1.178 122 S HN 0.809 nan 8.310 nan 0.000 0.533 123 S N 3.250 118.481 115.700 -0.781 0.000 2.337 123 S HA 0.718 5.184 4.470 -0.007 0.000 0.258 123 S C -0.047 174.171 174.600 -0.635 0.000 1.178 123 S CA -0.375 57.353 58.200 -0.786 0.000 1.023 123 S CB 0.839 63.795 63.200 -0.407 0.000 1.136 123 S HN 0.677 nan 8.310 nan 0.000 0.458 124 S N -1.449 113.947 115.700 -0.507 0.000 2.542 124 S HA 0.575 5.041 4.470 -0.007 0.000 0.276 124 S C -0.078 174.266 174.600 -0.426 0.000 1.148 124 S CA 0.013 57.901 58.200 -0.519 0.000 0.886 124 S CB 0.949 63.991 63.200 -0.264 0.000 1.109 124 S HN 0.990 nan 8.310 nan 0.000 0.458 125 A N 2.918 125.428 122.820 -0.516 0.000 2.239 125 A HA 0.117 4.433 4.320 -0.007 0.000 0.209 125 A C 1.922 179.406 177.584 -0.168 0.000 1.171 125 A CA 1.694 53.450 52.037 -0.467 0.000 0.768 125 A CB -1.003 17.154 19.000 -1.404 0.000 0.790 125 A HN 0.912 nan 8.150 nan 0.000 0.478 126 T N -0.150 114.332 114.554 -0.120 0.000 2.881 126 T HA -0.131 4.215 4.350 -0.007 0.000 0.270 126 T C 1.877 176.546 174.700 -0.052 0.000 1.068 126 T CA 1.904 64.018 62.100 0.023 0.000 1.131 126 T CB -0.782 68.121 68.868 0.059 0.000 0.871 126 T HN 0.727 nan 8.240 nan 0.000 0.479 127 V N -1.109 118.685 119.914 -0.200 0.000 2.688 127 V HA -0.149 3.967 4.120 -0.007 0.000 0.256 127 V C 1.875 177.788 176.094 -0.302 0.000 1.084 127 V CA 1.479 63.613 62.300 -0.277 0.000 1.103 127 V CB -1.500 30.110 31.823 -0.354 0.000 0.688 127 V HN 0.634 nan 8.190 nan 0.000 0.480 128 Y N 2.200 122.403 120.300 -0.161 0.000 2.571 128 Y HA 0.393 4.938 4.550 -0.007 0.000 0.294 128 Y C 2.123 177.891 175.900 -0.220 0.000 1.141 128 Y CA 0.643 58.578 58.100 -0.275 0.000 1.308 128 Y CB -0.638 37.421 38.460 -0.668 0.000 1.002 128 Y HN 0.582 nan 8.280 nan 0.000 0.551 129 G N 0.741 109.551 108.800 0.017 0.000 2.574 129 G HA2 -0.397 3.559 3.960 -0.007 0.000 0.282 129 G HA3 -0.397 3.559 3.960 -0.007 0.000 0.282 129 G C -0.542 174.401 174.900 0.072 0.000 1.257 129 G CA 0.335 45.457 45.100 0.037 0.000 0.956 129 G HN 0.362 nan 8.290 nan 0.000 0.560 130 D N 1.503 121.936 120.400 0.055 0.000 2.713 130 D HA 0.304 4.940 4.640 -0.007 0.000 0.229 130 D C 0.433 176.767 176.300 0.057 0.000 1.136 130 D CA -0.101 53.948 54.000 0.081 0.000 1.010 130 D CB -0.176 40.665 40.800 0.068 0.000 1.084 130 D HN 0.395 nan 8.370 nan 0.000 0.495 131 N N 1.483 120.216 118.700 0.056 0.000 2.430 131 N HA 0.092 4.828 4.740 -0.007 0.000 0.265 131 N C -1.664 173.955 175.510 0.182 0.000 1.100 131 N CA -1.675 51.383 53.050 0.014 0.000 0.961 131 N CB 1.573 39.946 38.487 -0.191 0.000 1.075 131 N HN 0.093 nan 8.380 nan 0.000 0.478 132 P HA 0.025 nan 4.420 nan 0.000 0.227 132 P C -0.428 176.897 177.300 0.042 0.000 1.161 132 P CA 0.720 63.852 63.100 0.054 0.000 0.788 132 P CB 0.411 32.118 31.700 0.012 0.000 0.822 133 K N 1.763 122.173 120.400 0.017 0.000 2.363 133 K HA 0.291 4.607 4.320 -0.007 0.000 0.289 133 K C 0.559 177.291 176.600 0.220 0.000 1.063 133 K CA -0.051 56.261 56.287 0.040 0.000 0.967 133 K CB 0.064 32.484 32.500 -0.133 0.000 0.987 133 K HN 0.240 nan 8.250 nan 0.000 0.473 134 I N 0.463 121.015 120.570 -0.030 0.000 2.689 134 I HA 0.562 4.728 4.170 -0.007 0.000 0.299 134 I C -2.392 173.469 176.117 -0.428 0.000 1.059 134 I CA -2.807 58.269 61.300 -0.374 0.000 1.055 134 I CB 1.678 39.246 38.000 -0.720 0.000 1.243 134 I HN 0.358 nan 8.210 nan 0.000 0.425 135 P HA 0.233 nan 4.420 nan 0.000 0.274 135 P C -1.452 175.611 177.300 -0.395 0.000 1.246 135 P CA -0.019 62.566 63.100 -0.857 0.000 0.795 135 P CB 0.349 31.620 31.700 -0.715 0.000 1.006 136 Y N -0.126 119.882 120.300 -0.485 0.000 2.335 136 Y HA 0.287 4.833 4.550 -0.006 0.000 0.331 136 Y C 0.930 176.293 175.900 -0.896 0.000 1.094 136 Y CA -1.076 56.573 58.100 -0.752 0.000 1.253 136 Y CB 0.269 38.201 38.460 -0.880 0.000 1.203 136 Y HN 0.091 nan 8.280 nan 0.000 0.508 137 V N 0.118 119.305 119.914 -1.212 0.000 2.715 137 V HA 0.515 4.631 4.120 -0.007 0.000 0.310 137 V C 0.510 176.391 176.094 -0.354 0.000 1.054 137 V CA -1.092 60.803 62.300 -0.674 0.000 0.928 137 V CB 1.999 33.444 31.823 -0.630 0.000 1.007 137 V HN 0.645 nan 8.190 nan 0.000 0.437 138 E N 1.860 122.023 120.200 -0.062 0.000 2.267 138 E HA -0.134 4.213 4.350 -0.007 0.000 0.197 138 E C 2.025 178.667 176.600 0.070 0.000 0.998 138 E CA 1.675 58.121 56.400 0.077 0.000 0.830 138 E CB -0.161 29.541 29.700 0.003 0.000 0.751 138 E HN 1.021 nan 8.360 nan 0.000 0.491 139 S N -0.164 115.549 115.700 0.021 0.000 2.522 139 S HA 0.012 4.478 4.470 -0.007 0.000 0.227 139 S C 0.464 175.195 174.600 0.219 0.000 0.986 139 S CA -0.173 58.075 58.200 0.081 0.000 0.929 139 S CB -0.084 63.151 63.200 0.059 0.000 0.769 139 S HN -0.043 nan 8.310 nan 0.000 0.529 140 F N 4.137 124.128 119.950 0.068 0.000 2.471 140 F HA 0.453 4.977 4.527 -0.005 0.000 0.353 140 F C -1.877 173.968 175.800 0.076 0.000 1.113 140 F CA -3.236 54.797 58.000 0.054 0.000 1.262 140 F CB -0.289 38.728 39.000 0.027 0.000 1.146 140 F HN 0.070 nan 8.300 nan 0.000 0.578 141 P HA 0.104 nan 4.420 nan 0.000 0.272 141 P C -0.258 177.093 177.300 0.085 0.000 1.223 141 P CA -0.279 62.873 63.100 0.087 0.000 0.784 141 P CB 0.279 31.989 31.700 0.017 0.000 0.923 142 T N -1.124 113.429 114.554 -0.002 0.000 2.813 142 T HA 0.533 4.879 4.350 -0.007 0.000 0.297 142 T C 0.736 175.408 174.700 -0.047 0.000 1.036 142 T CA -0.193 61.865 62.100 -0.071 0.000 1.044 142 T CB 0.627 69.413 68.868 -0.137 0.000 0.993 142 T HN 0.553 nan 8.240 nan 0.000 0.535 143 G N -0.082 108.684 108.800 -0.056 0.000 3.212 143 G HA2 0.629 4.585 3.960 -0.007 0.000 0.188 143 G HA3 0.629 4.585 3.960 -0.007 0.000 0.188 143 G C -0.557 174.323 174.900 -0.034 0.000 1.254 143 G CA -0.540 44.537 45.100 -0.039 0.000 0.957 143 G HN 1.069 nan 8.290 nan 0.000 0.596 144 T N 0.618 115.161 114.554 -0.017 0.000 2.821 144 T HA 0.619 4.965 4.350 -0.007 0.000 0.307 144 T C -2.770 171.934 174.700 0.006 0.000 1.034 144 T CA -1.592 60.503 62.100 -0.009 0.000 0.953 144 T CB 1.525 70.391 68.868 -0.004 0.000 0.968 144 T HN 0.201 nan 8.240 nan 0.000 0.462 145 P HA 0.164 nan 4.420 nan 0.000 0.268 145 P C 0.761 178.083 177.300 0.038 0.000 1.208 145 P CA -0.307 62.806 63.100 0.022 0.000 0.777 145 P CB 0.625 32.326 31.700 0.001 0.000 0.875 146 Q N -0.193 119.639 119.800 0.053 0.000 2.398 146 Q HA 0.058 4.395 4.340 -0.007 0.000 0.204 146 Q C 0.689 176.719 176.000 0.048 0.000 0.932 146 Q CA 0.721 56.554 55.803 0.050 0.000 0.916 146 Q CB 0.026 28.795 28.738 0.051 0.000 1.024 146 Q HN 0.622 nan 8.270 nan 0.000 0.504 147 S N -1.156 114.577 115.700 0.054 0.000 2.689 147 S HA 0.464 4.930 4.470 -0.007 0.000 0.306 147 S C -2.218 172.396 174.600 0.023 0.000 1.104 147 S CA -1.438 56.784 58.200 0.036 0.000 0.973 147 S CB 2.007 65.234 63.200 0.044 0.000 1.121 147 S HN -0.253 nan 8.310 nan 0.000 0.523 148 P HA -0.101 nan 4.420 nan 0.000 0.216 148 P C 1.181 178.364 177.300 -0.194 0.000 1.150 148 P CA 1.137 64.166 63.100 -0.119 0.000 0.837 148 P CB -0.225 31.344 31.700 -0.219 0.000 0.786 149 Y N 0.719 120.896 120.300 -0.206 0.000 2.097 149 Y HA -0.189 4.357 4.550 -0.006 0.000 0.282 149 Y C 2.481 178.381 175.900 0.000 0.000 1.152 149 Y CA 2.282 60.346 58.100 -0.059 0.000 1.136 149 Y CB -1.113 37.320 38.460 -0.044 0.000 0.975 149 Y HN -0.108 nan 8.280 nan 0.000 0.498 150 G N 0.238 108.973 108.800 -0.107 0.000 2.418 150 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.217 150 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.217 150 G C 1.640 176.450 174.900 -0.151 0.000 1.158 150 G CA 1.042 46.047 45.100 -0.159 0.000 0.771 150 G HN 0.394 nan 8.290 nan 0.000 0.545 151 K N 0.848 121.218 120.400 -0.049 0.000 2.057 151 K HA -0.108 4.208 4.320 -0.007 0.000 0.207 151 K C 3.024 179.656 176.600 0.054 0.000 1.049 151 K CA 1.526 57.834 56.287 0.035 0.000 0.931 151 K CB -0.192 32.400 32.500 0.153 0.000 0.714 151 K HN 0.479 nan 8.250 nan 0.000 0.440 152 S N 1.165 116.861 115.700 -0.007 0.000 2.382 152 S HA -0.112 4.354 4.470 -0.007 0.000 0.228 152 S C 1.833 176.426 174.600 -0.012 0.000 1.027 152 S CA 0.881 59.103 58.200 0.037 0.000 0.991 152 S CB -0.065 63.094 63.200 -0.069 0.000 0.823 152 S HN 0.099 nan 8.310 nan 0.000 0.469 153 K N 0.968 121.279 120.400 -0.147 0.000 2.057 153 K HA 0.124 4.440 4.320 -0.007 0.000 0.206 153 K C 2.120 178.730 176.600 0.017 0.000 1.050 153 K CA 0.915 57.166 56.287 -0.060 0.000 0.935 153 K CB -0.978 31.364 32.500 -0.263 0.000 0.715 153 K HN 0.433 nan 8.250 nan 0.000 0.439 154 L N 1.099 122.293 121.223 -0.048 0.000 2.056 154 L HA -0.038 4.298 4.340 -0.007 0.000 0.207 154 L C 2.195 179.044 176.870 -0.035 0.000 1.078 154 L CA 1.444 56.255 54.840 -0.049 0.000 0.749 154 L CB -0.422 41.597 42.059 -0.067 0.000 0.901 154 L HN 0.108 nan 8.230 nan 0.000 0.433 155 M N -1.738 117.854 119.600 -0.012 0.000 2.080 155 M HA -0.241 4.235 4.480 -0.007 0.000 0.260 155 M C 2.122 178.381 176.300 -0.068 0.000 1.068 155 M CA 1.903 57.190 55.300 -0.022 0.000 1.109 155 M CB -0.493 32.127 32.600 0.033 0.000 1.342 155 M HN 0.164 nan 8.290 nan 0.000 0.405 156 V N 0.419 120.288 119.914 -0.075 0.000 2.343 156 V HA -0.262 3.854 4.120 -0.007 0.000 0.247 156 V C 2.134 178.069 176.094 -0.266 0.000 1.051 156 V CA 1.893 64.062 62.300 -0.217 0.000 1.036 156 V CB -0.771 30.856 31.823 -0.327 0.000 0.654 156 V HN 0.483 nan 8.190 nan 0.000 0.451 157 E N -0.198 119.926 120.200 -0.127 0.000 2.058 157 E HA -0.306 4.040 4.350 -0.007 0.000 0.194 157 E C 2.320 178.854 176.600 -0.110 0.000 0.997 157 E CA 1.706 58.063 56.400 -0.072 0.000 0.801 157 E CB -0.213 29.490 29.700 0.005 0.000 0.746 157 E HN 0.700 nan 8.360 nan 0.000 0.450 158 Q N 0.335 120.073 119.800 -0.104 0.000 2.084 158 Q HA -0.156 4.180 4.340 -0.007 0.000 0.202 158 Q C 2.367 178.283 176.000 -0.139 0.000 0.978 158 Q CA 1.122 56.860 55.803 -0.108 0.000 0.844 158 Q CB -0.194 28.490 28.738 -0.091 0.000 0.898 158 Q HN 0.337 nan 8.270 nan 0.000 0.426 159 I N 0.748 121.222 120.570 -0.161 0.000 2.163 159 I HA -0.317 3.849 4.170 -0.007 0.000 0.243 159 I C 2.235 178.203 176.117 -0.248 0.000 1.085 159 I CA 1.179 62.362 61.300 -0.195 0.000 1.347 159 I CB -0.255 37.624 38.000 -0.201 0.000 1.044 159 I HN 0.207 nan 8.210 nan 0.000 0.408 160 L N -0.142 120.919 121.223 -0.270 0.000 2.042 160 L HA -0.229 4.108 4.340 -0.007 0.000 0.210 160 L C 2.626 179.358 176.870 -0.231 0.000 1.076 160 L CA 1.629 56.293 54.840 -0.293 0.000 0.749 160 L CB -0.962 40.951 42.059 -0.243 0.000 0.893 160 L HN 0.282 nan 8.230 nan 0.000 0.432 161 T N -1.004 113.448 114.554 -0.171 0.000 2.708 161 T HA -0.186 4.160 4.350 -0.007 0.000 0.266 161 T C 1.464 176.068 174.700 -0.159 0.000 1.037 161 T CA 1.553 63.568 62.100 -0.141 0.000 1.146 161 T CB -0.241 68.561 68.868 -0.110 0.000 0.865 161 T HN 0.307 nan 8.240 nan 0.000 0.435 162 D N 0.832 121.131 120.400 -0.169 0.000 2.144 162 D HA -0.027 4.609 4.640 -0.007 0.000 0.200 162 D C 2.032 178.201 176.300 -0.219 0.000 0.978 162 D CA 0.456 54.355 54.000 -0.167 0.000 0.833 162 D CB -0.435 40.271 40.800 -0.156 0.000 0.961 162 D HN 0.197 nan 8.370 nan 0.000 0.470 163 L N 0.895 121.941 121.223 -0.295 0.000 2.046 163 L HA -0.155 4.181 4.340 -0.007 0.000 0.208 163 L C 2.081 178.692 176.870 -0.433 0.000 1.077 163 L CA 1.744 56.332 54.840 -0.421 0.000 0.747 163 L CB -0.631 41.064 42.059 -0.606 0.000 0.896 163 L HN -0.089 nan 8.230 nan 0.000 0.432 164 Q N 0.200 119.798 119.800 -0.336 0.000 2.124 164 Q HA -0.283 4.053 4.340 -0.007 0.000 0.202 164 Q C 2.325 178.236 176.000 -0.148 0.000 0.977 164 Q CA 1.986 57.659 55.803 -0.217 0.000 0.850 164 Q CB -0.165 28.506 28.738 -0.112 0.000 0.901 164 Q HN 0.644 nan 8.270 nan 0.000 0.429 165 K N -0.530 119.783 120.400 -0.145 0.000 2.097 165 K HA -0.085 4.231 4.320 -0.007 0.000 0.206 165 K C 1.784 178.322 176.600 -0.104 0.000 1.049 165 K CA 1.151 57.374 56.287 -0.105 0.000 0.933 165 K CB -0.048 32.392 32.500 -0.100 0.000 0.717 165 K HN 0.178 nan 8.250 nan 0.000 0.442 166 A N 0.039 122.772 122.820 -0.144 0.000 2.072 166 A HA 0.002 4.318 4.320 -0.007 0.000 0.216 166 A C 0.573 178.083 177.584 -0.124 0.000 1.156 166 A CA 0.667 52.625 52.037 -0.132 0.000 0.701 166 A CB 0.275 19.182 19.000 -0.155 0.000 0.816 166 A HN 0.258 nan 8.150 nan 0.000 0.458 167 Q N -0.708 118.998 119.800 -0.157 0.000 3.300 167 Q HA 0.185 4.521 4.340 -0.007 0.000 0.271 167 Q C -2.364 173.648 176.000 0.020 0.000 0.926 167 Q CA -1.593 54.157 55.803 -0.088 0.000 0.788 167 Q CB 1.199 29.796 28.738 -0.235 0.000 1.385 167 Q HN 0.326 nan 8.270 nan 0.000 0.424 168 P HA -0.177 nan 4.420 nan 0.000 0.224 168 P C 0.555 177.920 177.300 0.109 0.000 1.142 168 P CA 1.284 64.415 63.100 0.051 0.000 0.778 168 P CB 0.249 31.960 31.700 0.020 0.000 0.764 169 D N -3.072 117.428 120.400 0.167 0.000 2.349 169 D HA -0.091 4.545 4.640 -0.007 0.000 0.215 169 D C 0.362 176.786 176.300 0.206 0.000 1.016 169 D CA -0.176 53.917 54.000 0.155 0.000 0.870 169 D CB -0.772 40.098 40.800 0.115 0.000 0.917 169 D HN 0.085 nan 8.370 nan 0.000 0.524 170 W N 1.490 122.784 121.300 -0.011 0.000 2.150 170 W HA 0.355 5.012 4.660 -0.005 0.000 0.341 170 W C 0.765 177.297 176.519 0.021 0.000 1.276 170 W CA -0.457 56.887 57.345 -0.002 0.000 1.238 170 W CB 0.876 30.314 29.460 -0.036 0.000 1.128 170 W HN -0.245 nan 8.180 nan 0.000 0.581 171 S N 4.061 119.893 115.700 0.219 0.000 2.456 171 S HA 0.710 5.176 4.470 -0.007 0.000 0.316 171 S C -0.991 173.777 174.600 0.280 0.000 1.089 171 S CA -0.603 57.743 58.200 0.243 0.000 1.101 171 S CB -0.208 63.135 63.200 0.239 0.000 0.995 171 S HN 0.320 nan 8.310 nan 0.000 0.468 172 I N 4.030 124.735 120.570 0.225 0.000 2.478 172 I HA 0.502 4.668 4.170 -0.007 0.000 0.287 172 I C 0.018 176.279 176.117 0.240 0.000 1.042 172 I CA -0.835 60.639 61.300 0.289 0.000 1.067 172 I CB 1.808 39.957 38.000 0.248 0.000 1.233 172 I HN 0.724 nan 8.210 nan 0.000 0.431 173 A N 7.684 130.679 122.820 0.291 0.000 2.306 173 A HA 0.834 5.150 4.320 -0.007 0.000 0.314 173 A C -0.606 177.104 177.584 0.211 0.000 1.164 173 A CA -0.425 51.764 52.037 0.253 0.000 0.822 173 A CB 0.669 19.785 19.000 0.193 0.000 1.130 173 A HN 0.730 nan 8.150 nan 0.000 0.496 174 L N 3.502 124.824 121.223 0.163 0.000 2.324 174 L HA 0.348 4.684 4.340 -0.007 0.000 0.274 174 L C -0.939 175.964 176.870 0.055 0.000 1.012 174 L CA -0.129 54.803 54.840 0.153 0.000 0.859 174 L CB 0.836 42.971 42.059 0.127 0.000 1.224 174 L HN 0.556 nan 8.230 nan 0.000 0.429 175 L N 4.463 125.671 121.223 -0.024 0.000 2.255 175 L HA 0.465 4.801 4.340 -0.007 0.000 0.289 175 L C 0.087 176.948 176.870 -0.015 0.000 1.046 175 L CA -0.363 54.446 54.840 -0.051 0.000 0.816 175 L CB 0.629 42.524 42.059 -0.274 0.000 1.197 175 L HN 0.587 nan 8.230 nan 0.000 0.427 176 R N 4.011 124.514 120.500 0.005 0.000 2.346 176 R HA 0.662 4.998 4.340 -0.007 0.000 0.311 176 R C -1.217 175.092 176.300 0.016 0.000 0.983 176 R CA -0.577 55.453 56.100 -0.115 0.000 0.880 176 R CB 1.429 31.657 30.300 -0.120 0.000 1.100 176 R HN 0.480 nan 8.270 nan 0.000 0.453 177 Y N -0.509 119.725 120.300 -0.109 0.000 2.689 177 Y HA 0.488 5.035 4.550 -0.006 0.000 0.333 177 Y C -0.834 174.990 175.900 -0.126 0.000 1.208 177 Y CA -1.383 56.685 58.100 -0.053 0.000 1.055 177 Y CB 0.493 39.000 38.460 0.079 0.000 1.304 177 Y HN 0.253 nan 8.280 nan 0.000 0.455 178 F N 0.206 120.363 119.950 0.344 0.000 2.480 178 F HA 0.323 4.845 4.527 -0.007 0.000 0.212 178 F C 0.438 176.398 175.800 0.266 0.000 1.113 178 F CA -0.406 57.719 58.000 0.209 0.000 0.970 178 F CB 0.008 39.064 39.000 0.093 0.000 1.177 178 F HN 0.381 nan 8.300 nan 0.000 0.663 179 N N 2.496 121.438 118.700 0.404 0.000 2.527 179 N HA 0.244 4.981 4.740 -0.007 0.000 0.236 179 N C -2.824 172.885 175.510 0.331 0.000 0.999 179 N CA -1.281 51.956 53.050 0.311 0.000 0.935 179 N CB 0.677 39.281 38.487 0.195 0.000 1.132 179 N HN -0.054 nan 8.380 nan 0.000 0.511 180 P HA 0.098 nan 4.420 nan 0.000 0.276 180 P C -0.166 177.298 177.300 0.273 0.000 1.243 180 P CA -0.168 63.053 63.100 0.201 0.000 0.768 180 P CB 1.094 32.854 31.700 0.100 0.000 0.856 181 V N -0.481 119.535 119.914 0.168 0.000 3.181 181 V HA 0.983 5.099 4.120 -0.007 0.000 0.308 181 V C 0.052 176.097 176.094 -0.081 0.000 1.214 181 V CA -0.274 62.112 62.300 0.143 0.000 1.053 181 V CB 1.252 33.160 31.823 0.142 0.000 1.069 181 V HN 0.968 nan 8.190 nan 0.000 0.441 182 G N -0.176 108.585 108.800 -0.066 0.000 2.610 182 G HA2 0.540 4.496 3.960 -0.007 0.000 0.304 182 G HA3 0.540 4.496 3.960 -0.007 0.000 0.304 182 G C -0.372 174.456 174.900 -0.119 0.000 1.309 182 G CA -0.137 44.780 45.100 -0.304 0.000 0.906 182 G HN 2.829 nan 8.290 nan 0.000 0.521 183 A N -1.392 121.386 122.820 -0.069 0.000 2.610 183 A HA 0.723 5.040 4.320 -0.007 0.000 0.291 183 A C -0.273 177.507 177.584 0.327 0.000 1.086 183 A CA 0.300 52.417 52.037 0.133 0.000 0.677 183 A CB 1.076 20.165 19.000 0.148 0.000 1.278 183 A HN 2.001 nan 8.150 nan 0.000 0.414 184 H N 1.873 121.158 119.070 0.358 0.000 3.064 184 H HA 0.051 4.603 4.556 -0.007 0.000 0.329 184 H C -1.405 174.071 175.328 0.248 0.000 1.020 184 H CA 0.104 56.321 56.048 0.282 0.000 1.402 184 H CB 1.197 31.044 29.762 0.142 0.000 1.379 184 H HN 0.331 nan 8.280 nan 0.000 0.594 185 P HA -0.150 nan 4.420 nan 0.000 0.223 185 P C 1.320 178.834 177.300 0.357 0.000 1.144 185 P CA 1.394 64.567 63.100 0.122 0.000 0.783 185 P CB 0.035 31.691 31.700 -0.074 0.000 0.771 186 S N -1.093 114.939 115.700 0.552 0.000 2.447 186 S HA 0.084 4.550 4.470 -0.007 0.000 0.233 186 S C 1.876 176.658 174.600 0.304 0.000 1.006 186 S CA 0.916 59.385 58.200 0.449 0.000 0.957 186 S CB -1.614 61.804 63.200 0.364 0.000 0.773 186 S HN 0.315 nan 8.310 nan 0.000 0.507 187 G N 1.187 110.132 108.800 0.240 0.000 2.162 187 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.260 187 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.260 187 G C 0.262 175.311 174.900 0.248 0.000 0.976 187 G CA 0.436 45.486 45.100 -0.083 0.000 0.655 187 G HN 0.564 nan 8.290 nan 0.000 0.533 188 D N -0.064 120.475 120.400 0.231 0.000 2.369 188 D HA 0.288 4.924 4.640 -0.007 0.000 0.211 188 D C 1.240 177.499 176.300 -0.067 0.000 1.077 188 D CA 0.592 54.690 54.000 0.163 0.000 0.842 188 D CB 0.218 41.087 40.800 0.115 0.000 0.947 188 D HN 0.513 nan 8.370 nan 0.000 0.509 189 M N -0.326 119.148 119.600 -0.210 0.000 2.484 189 M HA 0.581 5.057 4.480 -0.007 0.000 0.289 189 M C -0.141 175.522 176.300 -1.062 0.000 1.206 189 M CA -0.682 54.237 55.300 -0.635 0.000 0.892 189 M CB 3.310 35.636 32.600 -0.457 0.000 1.712 189 M HN -0.079 nan 8.290 nan 0.000 0.462 190 G N 0.656 108.467 108.800 -1.647 0.000 2.430 190 G HA2 0.272 4.228 3.960 -0.007 0.000 0.300 190 G HA3 0.272 4.228 3.960 -0.007 0.000 0.300 190 G C -2.145 172.317 174.900 -0.730 0.000 1.330 190 G CA -0.743 43.528 45.100 -1.381 0.000 0.813 190 G HN 0.683 nan 8.290 nan 0.000 0.487 191 E N -0.102 119.806 120.200 -0.486 0.000 2.316 191 E HA 0.316 4.662 4.350 -0.007 0.000 0.275 191 E C -1.057 175.589 176.600 0.076 0.000 1.029 191 E CA -0.176 55.931 56.400 -0.489 0.000 0.871 191 E CB 0.929 30.129 29.700 -0.834 0.000 1.022 191 E HN 0.291 nan 8.360 nan 0.000 0.418 192 D N 6.090 126.568 120.400 0.130 0.000 2.634 192 D HA 0.254 4.890 4.640 -0.007 0.000 0.318 192 D C -2.408 173.967 176.300 0.124 0.000 1.226 192 D CA -1.885 52.267 54.000 0.253 0.000 0.899 192 D CB 0.608 41.668 40.800 0.433 0.000 1.025 192 D HN 0.221 nan 8.370 nan 0.000 0.501 193 P HA 0.205 nan 4.420 nan 0.000 0.279 193 P C -0.431 176.894 177.300 0.042 0.000 1.239 193 P CA -0.440 62.682 63.100 0.036 0.000 0.789 193 P CB 1.039 32.745 31.700 0.010 0.000 0.933 194 Q N 1.167 120.994 119.800 0.045 0.000 2.230 194 Q HA 0.523 4.859 4.340 -0.007 0.000 0.253 194 Q C 0.991 177.011 176.000 0.033 0.000 0.919 194 Q CA 0.025 55.852 55.803 0.039 0.000 0.908 194 Q CB 1.458 30.223 28.738 0.046 0.000 1.245 194 Q HN 0.875 nan 8.270 nan 0.000 0.437 195 G N 1.606 110.420 108.800 0.024 0.000 2.645 195 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.239 195 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.239 195 G C -0.239 174.675 174.900 0.023 0.000 1.331 195 G CA -0.595 44.520 45.100 0.025 0.000 0.890 195 G HN 0.598 nan 8.290 nan 0.000 0.572 196 I N 2.620 123.216 120.570 0.043 0.000 2.598 196 I HA 0.225 4.391 4.170 -0.007 0.000 0.284 196 I C -1.664 174.508 176.117 0.091 0.000 1.140 196 I CA -1.202 60.138 61.300 0.067 0.000 1.420 196 I CB 0.771 38.841 38.000 0.117 0.000 1.387 196 I HN 0.191 nan 8.210 nan 0.000 0.553 197 P HA 0.194 nan 4.420 nan 0.000 0.276 197 P C -0.546 176.880 177.300 0.210 0.000 1.235 197 P CA -0.222 62.950 63.100 0.120 0.000 0.772 197 P CB 0.644 32.390 31.700 0.077 0.000 0.871 198 N N 1.063 119.844 118.700 0.135 0.000 2.336 198 N HA -0.045 4.691 4.740 -0.007 0.000 0.177 198 N C -0.088 175.492 175.510 0.117 0.000 1.018 198 N CA 0.328 53.451 53.050 0.122 0.000 0.878 198 N CB -0.420 38.113 38.487 0.077 0.000 0.997 198 N HN 0.444 nan 8.380 nan 0.000 0.433 199 N N 1.244 120.011 118.700 0.112 0.000 2.497 199 N HA 0.062 4.798 4.740 -0.007 0.000 0.268 199 N C 0.608 176.190 175.510 0.119 0.000 1.171 199 N CA -0.455 52.667 53.050 0.120 0.000 0.948 199 N CB 1.323 39.884 38.487 0.123 0.000 1.069 199 N HN 0.044 nan 8.380 nan 0.000 0.460 200 L N 3.384 124.667 121.223 0.099 0.000 1.991 200 L HA -0.286 4.050 4.340 -0.007 0.000 0.221 200 L C 2.134 179.014 176.870 0.017 0.000 1.079 200 L CA 1.916 56.775 54.840 0.032 0.000 0.778 200 L CB -0.514 41.568 42.059 0.039 0.000 0.893 200 L HN 0.758 nan 8.230 nan 0.000 0.437 201 M N -0.488 119.125 119.600 0.022 0.000 2.082 201 M HA -0.155 4.321 4.480 -0.007 0.000 0.258 201 M C -0.689 175.572 176.300 -0.064 0.000 1.071 201 M CA 2.490 57.771 55.300 -0.032 0.000 1.103 201 M CB -1.379 31.236 32.600 0.024 0.000 1.307 201 M HN 0.128 nan 8.290 nan 0.000 0.409 202 P HA -0.189 nan 4.420 nan 0.000 0.216 202 P C 1.254 178.524 177.300 -0.050 0.000 1.150 202 P CA 1.489 64.581 63.100 -0.013 0.000 0.837 202 P CB -0.456 31.251 31.700 0.013 0.000 0.786 203 Y N 0.247 120.487 120.300 -0.099 0.000 2.114 203 Y HA -0.169 4.377 4.550 -0.006 0.000 0.284 203 Y C 2.356 178.150 175.900 -0.177 0.000 1.143 203 Y CA 1.448 59.487 58.100 -0.103 0.000 1.135 203 Y CB -1.017 37.394 38.460 -0.082 0.000 0.980 203 Y HN -0.226 nan 8.280 nan 0.000 0.499 204 I N -0.184 120.370 120.570 -0.027 0.000 2.194 204 I HA -0.410 3.756 4.170 -0.007 0.000 0.246 204 I C 2.605 178.397 176.117 -0.542 0.000 1.093 204 I CA 1.346 62.489 61.300 -0.261 0.000 1.355 204 I CB -0.746 37.016 38.000 -0.397 0.000 1.046 204 I HN 0.346 nan 8.210 nan 0.000 0.413 205 A N -0.037 122.397 122.820 -0.643 0.000 1.908 205 A HA -0.268 4.048 4.320 -0.007 0.000 0.218 205 A C 2.246 179.725 177.584 -0.174 0.000 1.181 205 A CA 1.625 53.336 52.037 -0.543 0.000 0.627 205 A CB -0.591 18.294 19.000 -0.193 0.000 0.818 205 A HN 0.489 nan 8.150 nan 0.000 0.445 206 Q N -0.665 119.013 119.800 -0.204 0.000 2.172 206 Q HA -0.067 4.269 4.340 -0.007 0.000 0.200 206 Q C 2.101 178.003 176.000 -0.164 0.000 0.964 206 Q CA 1.337 57.031 55.803 -0.181 0.000 0.855 206 Q CB -0.192 28.382 28.738 -0.274 0.000 0.918 206 Q HN 0.529 nan 8.270 nan 0.000 0.444 207 V N 0.639 120.434 119.914 -0.198 0.000 2.379 207 V HA -0.226 3.890 4.120 -0.007 0.000 0.245 207 V C 2.223 178.294 176.094 -0.037 0.000 1.044 207 V CA 1.776 64.013 62.300 -0.105 0.000 1.036 207 V CB -0.800 30.995 31.823 -0.047 0.000 0.664 207 V HN 0.354 nan 8.190 nan 0.000 0.453 208 A N -0.636 122.158 122.820 -0.044 0.000 1.930 208 A HA -0.156 4.160 4.320 -0.007 0.000 0.217 208 A C 2.358 180.052 177.584 0.183 0.000 1.175 208 A CA 1.857 53.913 52.037 0.030 0.000 0.627 208 A CB -0.661 18.348 19.000 0.014 0.000 0.815 208 A HN 0.328 nan 8.150 nan 0.000 0.443 209 V N -0.682 119.387 119.914 0.259 0.000 3.141 209 V HA 0.223 4.339 4.120 -0.007 0.000 0.265 209 V C 1.580 177.746 176.094 0.121 0.000 1.126 209 V CA 1.714 64.189 62.300 0.291 0.000 1.141 209 V CB -0.424 31.507 31.823 0.180 0.000 0.743 209 V HN 1.275 nan 8.190 nan 0.000 0.492 210 G N 0.495 109.331 108.800 0.061 0.000 2.159 210 G HA2 -0.331 3.626 3.960 -0.007 0.000 0.227 210 G HA3 -0.331 3.626 3.960 -0.007 0.000 0.227 210 G C 0.844 175.735 174.900 -0.015 0.000 0.986 210 G CA 0.567 45.679 45.100 0.021 0.000 0.651 210 G HN 0.540 nan 8.290 nan 0.000 0.523 211 R N 0.406 120.881 120.500 -0.042 0.000 2.193 211 R HA 0.282 4.618 4.340 -0.007 0.000 0.213 211 R C 1.123 177.372 176.300 -0.086 0.000 1.055 211 R CA 1.015 57.074 56.100 -0.067 0.000 0.995 211 R CB 0.009 30.256 30.300 -0.088 0.000 0.893 211 R HN 0.506 nan 8.270 nan 0.000 0.459 212 R N -0.834 119.606 120.500 -0.101 0.000 2.795 212 R HA 0.181 4.517 4.340 -0.007 0.000 0.275 212 R C -0.449 175.833 176.300 -0.029 0.000 0.981 212 R CA -0.527 55.515 56.100 -0.097 0.000 0.917 212 R CB 1.437 31.588 30.300 -0.247 0.000 1.202 212 R HN -0.040 nan 8.270 nan 0.000 0.469 213 D N 0.225 120.634 120.400 0.015 0.000 2.085 213 D HA -0.046 4.590 4.640 -0.007 0.000 0.199 213 D C -0.078 176.263 176.300 0.068 0.000 0.981 213 D CA 1.414 55.434 54.000 0.033 0.000 0.834 213 D CB 0.409 41.229 40.800 0.034 0.000 0.992 213 D HN 0.246 nan 8.370 nan 0.000 0.457 214 S N -1.332 114.455 115.700 0.145 0.000 2.537 214 S HA 0.454 4.920 4.470 -0.007 0.000 0.270 214 S C -1.638 173.133 174.600 0.285 0.000 1.142 214 S CA -0.961 57.359 58.200 0.199 0.000 0.870 214 S CB 0.793 64.140 63.200 0.245 0.000 1.112 214 S HN 0.203 nan 8.310 nan 0.000 0.466 215 L N 4.275 125.610 121.223 0.188 0.000 2.331 215 L HA 0.810 5.146 4.340 -0.007 0.000 0.278 215 L C 0.118 176.802 176.870 -0.310 0.000 1.106 215 L CA 0.141 54.998 54.840 0.027 0.000 0.824 215 L CB 0.795 42.828 42.059 -0.043 0.000 1.142 215 L HN 0.774 nan 8.230 nan 0.000 0.443 216 A N 6.750 129.284 122.820 -0.477 0.000 2.289 216 A HA 0.584 4.900 4.320 -0.007 0.000 0.298 216 A C -0.322 176.812 177.584 -0.751 0.000 1.208 216 A CA -0.503 51.085 52.037 -0.747 0.000 0.845 216 A CB -0.011 18.860 19.000 -0.214 0.000 1.125 216 A HN 0.737 nan 8.150 nan 0.000 0.517 217 I N 2.998 123.189 120.570 -0.631 0.000 2.312 217 I HA 0.182 4.348 4.170 -0.007 0.000 0.290 217 I C -0.749 175.298 176.117 -0.116 0.000 1.008 217 I CA -0.109 60.894 61.300 -0.494 0.000 1.226 217 I CB 0.807 38.522 38.000 -0.475 0.000 1.371 217 I HN 0.605 nan 8.210 nan 0.000 0.468 218 F N 5.494 125.465 119.950 0.036 0.000 2.541 218 F HA 0.401 4.924 4.527 -0.006 0.000 0.347 218 F C 1.303 177.233 175.800 0.217 0.000 1.242 218 F CA -0.339 57.725 58.000 0.107 0.000 1.123 218 F CB -0.149 38.902 39.000 0.085 0.000 1.354 218 F HN 0.718 nan 8.300 nan 0.000 0.621 219 G N 3.071 112.084 108.800 0.354 0.000 2.721 219 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.686 219 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.686 219 G C -0.398 174.624 174.900 0.204 0.000 1.236 219 G CA -0.459 44.748 45.100 0.179 0.000 0.786 219 G HN 0.854 nan 8.290 nan 0.000 0.616 220 N N -0.415 118.276 118.700 -0.015 0.000 2.301 220 N HA 0.202 4.938 4.740 -0.007 0.000 0.247 220 N C 0.270 175.698 175.510 -0.137 0.000 1.347 220 N CA 0.622 53.601 53.050 -0.118 0.000 0.844 220 N CB 0.714 38.797 38.487 -0.673 0.000 1.332 220 N HN 0.697 nan 8.380 nan 0.000 0.494 221 D N -0.947 119.351 120.400 -0.170 0.000 2.650 221 D HA 0.118 4.754 4.640 -0.007 0.000 0.265 221 D C -0.622 175.574 176.300 -0.174 0.000 1.339 221 D CA -0.502 53.395 54.000 -0.171 0.000 0.816 221 D CB -0.692 40.001 40.800 -0.180 0.000 1.091 221 D HN 0.061 nan 8.370 nan 0.000 0.483 222 Y N 1.196 121.499 120.300 0.006 0.000 2.300 222 Y HA 0.325 4.871 4.550 -0.007 0.000 0.328 222 Y C -1.415 174.494 175.900 0.014 0.000 1.270 222 Y CA -2.083 56.028 58.100 0.019 0.000 1.352 222 Y CB 0.630 39.109 38.460 0.033 0.000 1.286 222 Y HN -0.119 nan 8.280 nan 0.000 0.536 223 P HA 0.049 nan 4.420 nan 0.000 0.228 223 P C -0.651 176.716 177.300 0.111 0.000 1.748 223 P CA 0.057 63.231 63.100 0.124 0.000 0.909 223 P CB -0.661 31.103 31.700 0.107 0.000 1.882 224 T N -4.413 110.209 114.554 0.114 0.000 2.930 224 T HA 0.240 4.586 4.350 -0.007 0.000 0.290 224 T C 1.135 175.869 174.700 0.056 0.000 1.052 224 T CA -0.811 61.337 62.100 0.079 0.000 1.017 224 T CB 2.141 71.053 68.868 0.074 0.000 1.137 224 T HN 0.029 nan 8.240 nan 0.000 0.511 225 E N 0.564 120.785 120.200 0.035 0.000 2.097 225 E HA -0.261 4.085 4.350 -0.007 0.000 0.196 225 E C 0.888 177.502 176.600 0.024 0.000 1.000 225 E CA 2.269 58.682 56.400 0.022 0.000 0.804 225 E CB -0.148 29.556 29.700 0.007 0.000 0.740 225 E HN 0.830 nan 8.360 nan 0.000 0.454 226 D N -2.351 118.067 120.400 0.030 0.000 2.395 226 D HA 0.140 4.776 4.640 -0.007 0.000 0.213 226 D C 1.163 177.490 176.300 0.044 0.000 1.110 226 D CA 0.693 54.712 54.000 0.032 0.000 0.835 226 D CB 0.526 41.344 40.800 0.030 0.000 0.965 226 D HN 0.311 nan 8.370 nan 0.000 0.505 227 G N 0.175 109.015 108.800 0.067 0.000 2.205 227 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.261 227 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.261 227 G C 0.548 175.563 174.900 0.192 0.000 0.980 227 G CA 0.713 45.870 45.100 0.095 0.000 0.632 227 G HN 0.862 nan 8.290 nan 0.000 0.533 228 T N -0.972 113.683 114.554 0.168 0.000 2.927 228 T HA 0.673 5.019 4.350 -0.007 0.000 0.281 228 T C 0.951 175.710 174.700 0.098 0.000 0.998 228 T CA 0.341 62.564 62.100 0.205 0.000 1.019 228 T CB 1.876 70.830 68.868 0.143 0.000 1.061 228 T HN 1.525 nan 8.240 nan 0.000 0.518 229 G N 0.345 109.143 108.800 -0.003 0.000 2.380 229 G HA2 0.455 4.411 3.960 -0.007 0.000 0.242 229 G HA3 0.455 4.411 3.960 -0.007 0.000 0.242 229 G C -0.545 174.302 174.900 -0.089 0.000 1.298 229 G CA -0.536 44.435 45.100 -0.215 0.000 0.878 229 G HN 0.789 nan 8.290 nan 0.000 0.542 230 V N 4.668 124.521 119.914 -0.101 0.000 2.398 230 V HA 0.552 4.668 4.120 -0.007 0.000 0.286 230 V C 0.095 176.147 176.094 -0.069 0.000 1.026 230 V CA -0.683 61.593 62.300 -0.041 0.000 0.868 230 V CB 1.136 32.952 31.823 -0.013 0.000 0.982 230 V HN 0.769 nan 8.190 nan 0.000 0.443 231 R N 2.177 122.626 120.500 -0.085 0.000 2.922 231 R HA 0.526 4.862 4.340 -0.007 0.000 0.256 231 R C -1.191 174.845 176.300 -0.440 0.000 1.138 231 R CA -0.909 54.994 56.100 -0.328 0.000 0.995 231 R CB 1.498 31.527 30.300 -0.452 0.000 1.226 231 R HN 0.646 nan 8.270 nan 0.000 0.481 232 D N 0.924 120.899 120.400 -0.708 0.000 2.381 232 D HA 0.315 4.951 4.640 -0.007 0.000 0.235 232 D C -1.167 174.826 176.300 -0.512 0.000 1.068 232 D CA -0.235 53.489 54.000 -0.460 0.000 0.832 232 D CB 0.549 41.114 40.800 -0.392 0.000 1.101 232 D HN 0.240 nan 8.370 nan 0.000 0.515 233 Y N 2.658 123.020 120.300 0.104 0.000 2.391 233 Y HA 0.488 5.034 4.550 -0.006 0.000 0.341 233 Y C 0.066 176.057 175.900 0.152 0.000 0.965 233 Y CA -1.031 57.148 58.100 0.132 0.000 1.067 233 Y CB 2.068 40.574 38.460 0.078 0.000 1.199 233 Y HN 0.255 nan 8.280 nan 0.000 0.450 234 I N 3.027 123.782 120.570 0.309 0.000 2.498 234 I HA 0.319 4.485 4.170 -0.007 0.000 0.290 234 I C -0.673 175.566 176.117 0.204 0.000 1.032 234 I CA -0.807 60.647 61.300 0.257 0.000 1.073 234 I CB 1.029 39.187 38.000 0.263 0.000 1.251 234 I HN 0.705 nan 8.210 nan 0.000 0.426 235 H N 6.543 125.680 119.070 0.112 0.000 2.964 235 H HA 0.004 4.556 4.556 -0.007 0.000 0.328 235 H C 0.889 176.202 175.328 -0.025 0.000 1.030 235 H CA 0.883 56.963 56.048 0.052 0.000 1.445 235 H CB 1.806 31.588 29.762 0.034 0.000 1.449 235 H HN 0.656 nan 8.280 nan 0.000 0.581 236 V N 6.399 126.263 119.914 -0.084 0.000 2.453 236 V HA -0.286 3.830 4.120 -0.007 0.000 0.252 236 V C 2.112 178.153 176.094 -0.089 0.000 1.068 236 V CA 1.814 63.946 62.300 -0.279 0.000 1.070 236 V CB -0.341 30.994 31.823 -0.815 0.000 0.664 236 V HN 0.697 nan 8.190 nan 0.000 0.461 237 M N -1.019 118.736 119.600 0.258 0.000 2.200 237 M HA -0.079 4.397 4.480 -0.007 0.000 0.265 237 M C 1.965 178.323 176.300 0.096 0.000 1.066 237 M CA 1.618 56.979 55.300 0.102 0.000 1.127 237 M CB -1.352 31.227 32.600 -0.036 0.000 1.379 237 M HN 0.375 nan 8.290 nan 0.000 0.420 238 D N 0.494 120.979 120.400 0.143 0.000 2.117 238 D HA -0.128 4.508 4.640 -0.007 0.000 0.197 238 D C 2.061 178.606 176.300 0.408 0.000 0.987 238 D CA 0.954 55.110 54.000 0.260 0.000 0.829 238 D CB -0.193 40.755 40.800 0.246 0.000 0.961 238 D HN 0.171 nan 8.370 nan 0.000 0.460 239 L N 1.089 122.437 121.223 0.208 0.000 2.017 239 L HA -0.120 4.216 4.340 -0.007 0.000 0.208 239 L C 2.226 179.140 176.870 0.073 0.000 1.073 239 L CA 1.919 56.790 54.840 0.051 0.000 0.745 239 L CB -0.877 41.075 42.059 -0.180 0.000 0.894 239 L HN -0.035 nan 8.230 nan 0.000 0.432 240 A N -0.855 121.963 122.820 -0.003 0.000 1.883 240 A HA -0.256 4.060 4.320 -0.007 0.000 0.217 240 A C 2.041 179.699 177.584 0.122 0.000 1.186 240 A CA 2.029 54.073 52.037 0.011 0.000 0.624 240 A CB -0.942 18.062 19.000 0.006 0.000 0.822 240 A HN 0.539 nan 8.150 nan 0.000 0.444 241 D N -0.428 120.075 120.400 0.171 0.000 2.123 241 D HA -0.103 4.533 4.640 -0.007 0.000 0.196 241 D C 2.087 178.489 176.300 0.170 0.000 0.992 241 D CA 1.525 55.658 54.000 0.222 0.000 0.833 241 D CB -0.758 40.226 40.800 0.306 0.000 0.954 241 D HN 0.449 nan 8.370 nan 0.000 0.455 242 G N -0.343 108.477 108.800 0.033 0.000 2.422 242 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.218 242 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.218 242 G C 1.375 176.047 174.900 -0.379 0.000 1.146 242 G CA 0.892 45.579 45.100 -0.689 0.000 0.769 242 G HN 0.343 nan 8.290 nan 0.000 0.547 243 H N -0.435 118.501 119.070 -0.222 0.000 2.357 243 H HA 0.038 4.590 4.556 -0.007 0.000 0.301 243 H C 2.757 178.020 175.328 -0.107 0.000 1.082 243 H CA 1.137 57.100 56.048 -0.142 0.000 1.342 243 H CB -0.137 29.620 29.762 -0.009 0.000 1.389 243 H HN 0.202 nan 8.280 nan 0.000 0.511 244 V N -0.271 119.685 119.914 0.069 0.000 2.261 244 V HA -0.229 3.887 4.120 -0.007 0.000 0.246 244 V C 2.392 178.482 176.094 -0.007 0.000 1.047 244 V CA 1.567 63.888 62.300 0.035 0.000 1.015 244 V CB -0.630 31.245 31.823 0.088 0.000 0.642 244 V HN 0.250 nan 8.190 nan 0.000 0.446 245 V N 0.410 120.318 119.914 -0.010 0.000 2.287 245 V HA -0.292 3.824 4.120 -0.007 0.000 0.248 245 V C 2.744 178.778 176.094 -0.101 0.000 1.053 245 V CA 2.134 64.420 62.300 -0.024 0.000 1.027 245 V CB -1.251 30.584 31.823 0.021 0.000 0.646 245 V HN 0.563 nan 8.190 nan 0.000 0.447 246 A N -0.365 122.346 122.820 -0.183 0.000 1.883 246 A HA -0.307 4.009 4.320 -0.007 0.000 0.217 246 A C 2.319 179.829 177.584 -0.124 0.000 1.186 246 A CA 2.534 54.450 52.037 -0.203 0.000 0.624 246 A CB -0.577 18.267 19.000 -0.259 0.000 0.822 246 A HN 0.531 nan 8.150 nan 0.000 0.444 247 M N -0.472 119.061 119.600 -0.113 0.000 2.080 247 M HA -0.223 4.253 4.480 -0.007 0.000 0.260 247 M C 1.919 178.166 176.300 -0.089 0.000 1.068 247 M CA 2.404 57.641 55.300 -0.105 0.000 1.109 247 M CB -0.360 32.157 32.600 -0.137 0.000 1.342 247 M HN 0.563 nan 8.290 nan 0.000 0.405 248 E N 0.169 120.328 120.200 -0.068 0.000 2.047 248 E HA -0.182 4.164 4.350 -0.007 0.000 0.191 248 E C 1.902 178.487 176.600 -0.024 0.000 0.987 248 E CA 1.403 57.792 56.400 -0.019 0.000 0.799 248 E CB -0.012 29.715 29.700 0.045 0.000 0.752 248 E HN 0.569 nan 8.360 nan 0.000 0.449 249 K N 0.165 120.536 120.400 -0.049 0.000 2.305 249 K HA 0.071 4.388 4.320 -0.007 0.000 0.199 249 K C 1.820 178.369 176.600 -0.085 0.000 1.047 249 K CA 0.404 56.657 56.287 -0.057 0.000 0.976 249 K CB 0.315 32.772 32.500 -0.073 0.000 0.765 249 K HN 0.108 nan 8.250 nan 0.000 0.474 250 L N 0.721 121.884 121.223 -0.101 0.000 2.513 250 L HA 0.183 4.519 4.340 -0.007 0.000 0.222 250 L C 0.781 177.627 176.870 -0.041 0.000 1.096 250 L CA -0.477 54.280 54.840 -0.139 0.000 0.857 250 L CB -0.047 41.922 42.059 -0.150 0.000 1.026 250 L HN -0.020 nan 8.230 nan 0.000 0.469 251 A N 1.283 124.087 122.820 -0.028 0.000 2.580 251 A HA -0.033 4.283 4.320 -0.007 0.000 0.244 251 A C 0.798 178.382 177.584 0.001 0.000 1.045 251 A CA 0.346 52.375 52.037 -0.014 0.000 0.761 251 A CB -0.240 18.744 19.000 -0.027 0.000 0.962 251 A HN 0.652 nan 8.150 nan 0.000 0.512 252 N N -0.012 118.695 118.700 0.011 0.000 2.878 252 N HA -0.139 4.597 4.740 -0.007 0.000 0.247 252 N C -0.628 174.910 175.510 0.048 0.000 1.021 252 N CA 1.710 54.770 53.050 0.017 0.000 0.873 252 N CB -1.115 37.374 38.487 0.003 0.000 1.128 252 N HN 0.835 nan 8.380 nan 0.000 0.571 253 K N 1.074 121.523 120.400 0.080 0.000 2.347 253 K HA 0.328 4.644 4.320 -0.007 0.000 0.262 253 K C -2.495 174.253 176.600 0.246 0.000 1.052 253 K CA -1.491 54.865 56.287 0.114 0.000 0.946 253 K CB 1.367 33.889 32.500 0.036 0.000 1.220 253 K HN -0.076 nan 8.250 nan 0.000 0.450 254 P HA 0.059 nan 4.420 nan 0.000 0.266 254 P C 0.064 177.450 177.300 0.143 0.000 1.195 254 P CA 0.225 63.421 63.100 0.161 0.000 0.768 254 P CB 0.917 32.681 31.700 0.106 0.000 0.838 255 G N 0.251 109.048 108.800 -0.005 0.000 2.361 255 G HA2 0.147 4.103 3.960 -0.007 0.000 0.331 255 G HA3 0.147 4.103 3.960 -0.007 0.000 0.331 255 G C -1.813 172.758 174.900 -0.548 0.000 1.324 255 G CA -0.796 44.156 45.100 -0.248 0.000 0.984 255 G HN 0.360 nan 8.290 nan 0.000 0.586 256 V N 2.484 122.104 119.914 -0.491 0.000 2.313 256 V HA 0.440 4.556 4.120 -0.007 0.000 0.278 256 V C -0.525 175.339 176.094 -0.385 0.000 1.017 256 V CA -0.832 61.254 62.300 -0.357 0.000 0.823 256 V CB 0.906 32.630 31.823 -0.165 0.000 1.010 256 V HN 0.666 nan 8.190 nan 0.000 0.443 257 H N 5.696 124.774 119.070 0.013 0.000 2.597 257 H HA 0.494 5.046 4.556 -0.006 0.000 0.303 257 H C -0.319 174.912 175.328 -0.161 0.000 1.057 257 H CA -0.413 55.598 56.048 -0.062 0.000 1.261 257 H CB 1.396 31.238 29.762 0.133 0.000 1.397 257 H HN 0.469 nan 8.280 nan 0.000 0.461 258 I N 4.335 124.734 120.570 -0.285 0.000 2.336 258 I HA 0.236 4.402 4.170 -0.007 0.000 0.292 258 I C -0.702 175.107 176.117 -0.512 0.000 0.991 258 I CA -0.472 60.673 61.300 -0.259 0.000 1.227 258 I CB 0.635 38.538 38.000 -0.162 0.000 1.366 258 I HN 0.398 nan 8.210 nan 0.000 0.466 259 Y N 4.096 124.407 120.300 0.018 0.000 2.470 259 Y HA 0.342 4.888 4.550 -0.006 0.000 0.341 259 Y C -0.106 175.798 175.900 0.007 0.000 1.021 259 Y CA -1.095 57.010 58.100 0.008 0.000 1.025 259 Y CB 1.707 40.135 38.460 -0.054 0.000 1.266 259 Y HN 0.466 nan 8.280 nan 0.000 0.448 260 N N 3.509 122.345 118.700 0.227 0.000 2.499 260 N HA 0.457 5.193 4.740 -0.007 0.000 0.281 260 N C -1.246 174.372 175.510 0.179 0.000 1.098 260 N CA -0.252 52.921 53.050 0.204 0.000 0.979 260 N CB 1.212 39.836 38.487 0.227 0.000 1.121 260 N HN 0.543 nan 8.380 nan 0.000 0.466 261 L N 1.304 122.616 121.223 0.148 0.000 2.319 261 L HA 0.759 5.095 4.340 -0.007 0.000 0.281 261 L C 0.731 177.797 176.870 0.326 0.000 1.005 261 L CA -0.630 54.230 54.840 0.033 0.000 0.828 261 L CB 1.575 43.429 42.059 -0.341 0.000 1.227 261 L HN 0.564 nan 8.230 nan 0.000 0.415 262 G N 0.950 110.058 108.800 0.514 0.000 2.495 262 G HA2 0.464 4.420 3.960 -0.007 0.000 0.294 262 G HA3 0.464 4.420 3.960 -0.007 0.000 0.294 262 G C -0.057 175.077 174.900 0.389 0.000 1.397 262 G CA 0.094 45.464 45.100 0.451 0.000 0.790 262 G HN 0.469 nan 8.290 nan 0.000 0.486 263 A N -1.423 121.551 122.820 0.257 0.000 2.067 263 A HA 0.473 4.789 4.320 -0.007 0.000 0.217 263 A C 2.080 179.729 177.584 0.108 0.000 1.156 263 A CA 1.889 54.005 52.037 0.132 0.000 0.683 263 A CB -0.629 18.419 19.000 0.080 0.000 0.808 263 A HN 2.792 nan 8.150 nan 0.000 0.455 264 G N -1.872 107.036 108.800 0.180 0.000 2.157 264 G HA2 -0.064 3.892 3.960 -0.007 0.000 0.239 264 G HA3 -0.064 3.892 3.960 -0.007 0.000 0.239 264 G C 0.286 175.225 174.900 0.065 0.000 0.982 264 G CA 0.651 45.878 45.100 0.212 0.000 0.650 264 G HN 1.872 nan 8.290 nan 0.000 0.527 265 V N -2.861 116.933 119.914 -0.199 0.000 3.159 265 V HA 1.024 5.140 4.120 -0.007 0.000 0.308 265 V C 0.421 176.083 176.094 -0.721 0.000 1.190 265 V CA -0.239 61.637 62.300 -0.707 0.000 1.037 265 V CB 1.659 33.240 31.823 -0.403 0.000 1.060 265 V HN 1.428 nan 8.190 nan 0.000 0.437 266 G N 0.518 108.695 108.800 -1.038 0.000 2.441 266 G HA2 0.728 4.684 3.960 -0.007 0.000 0.334 266 G HA3 0.728 4.684 3.960 -0.007 0.000 0.334 266 G C -1.204 173.523 174.900 -0.288 0.000 1.161 266 G CA -0.809 43.959 45.100 -0.553 0.000 0.935 266 G HN 0.918 nan 8.290 nan 0.000 0.488 267 N N -0.843 117.820 118.700 -0.061 0.000 2.235 267 N HA 0.496 5.232 4.740 -0.007 0.000 0.293 267 N C -0.061 175.488 175.510 0.066 0.000 1.083 267 N CA -0.660 52.395 53.050 0.008 0.000 0.801 267 N CB 2.291 40.820 38.487 0.070 0.000 1.559 267 N HN 0.659 nan 8.380 nan 0.000 0.472 268 S N 0.058 115.759 115.700 0.002 0.000 2.645 268 S HA 0.242 4.708 4.470 -0.007 0.000 0.266 268 S C 1.243 175.836 174.600 -0.013 0.000 1.258 268 S CA -0.722 57.480 58.200 0.003 0.000 0.990 268 S CB 0.817 64.010 63.200 -0.011 0.000 0.967 268 S HN 0.243 nan 8.310 nan 0.000 0.556 269 V N 1.499 121.397 119.914 -0.027 0.000 2.287 269 V HA -0.168 3.948 4.120 -0.007 0.000 0.248 269 V C 2.467 178.464 176.094 -0.161 0.000 1.053 269 V CA 1.997 64.241 62.300 -0.094 0.000 1.027 269 V CB -1.211 30.540 31.823 -0.120 0.000 0.646 269 V HN 0.805 nan 8.190 nan 0.000 0.447 270 L N -0.200 120.940 121.223 -0.139 0.000 2.083 270 L HA -0.197 4.139 4.340 -0.007 0.000 0.209 270 L C 2.426 179.222 176.870 -0.125 0.000 1.083 270 L CA 1.527 56.263 54.840 -0.173 0.000 0.752 270 L CB -0.762 41.237 42.059 -0.099 0.000 0.899 270 L HN 0.363 nan 8.230 nan 0.000 0.433 271 D N -0.313 120.034 120.400 -0.088 0.000 2.123 271 D HA -0.160 4.476 4.640 -0.007 0.000 0.196 271 D C 2.300 178.540 176.300 -0.100 0.000 0.992 271 D CA 1.244 55.197 54.000 -0.078 0.000 0.833 271 D CB -0.191 40.571 40.800 -0.064 0.000 0.954 271 D HN 0.129 nan 8.370 nan 0.000 0.455 272 V N 0.666 120.494 119.914 -0.143 0.000 2.358 272 V HA -0.181 3.935 4.120 -0.007 0.000 0.246 272 V C 2.681 178.717 176.094 -0.097 0.000 1.047 272 V CA 0.897 63.088 62.300 -0.182 0.000 1.035 272 V CB -0.419 31.193 31.823 -0.351 0.000 0.658 272 V HN 0.043 nan 8.190 nan 0.000 0.452 273 V N 0.907 120.743 119.914 -0.130 0.000 2.295 273 V HA -0.314 3.802 4.120 -0.007 0.000 0.246 273 V C 2.120 178.203 176.094 -0.018 0.000 1.049 273 V CA 2.628 64.871 62.300 -0.095 0.000 1.024 273 V CB -1.048 30.629 31.823 -0.243 0.000 0.648 273 V HN 0.655 nan 8.190 nan 0.000 0.447 274 N N 0.354 119.026 118.700 -0.047 0.000 2.149 274 N HA -0.169 4.567 4.740 -0.007 0.000 0.188 274 N C 1.921 177.415 175.510 -0.027 0.000 1.019 274 N CA 1.187 54.225 53.050 -0.021 0.000 0.857 274 N CB -0.328 38.144 38.487 -0.025 0.000 0.997 274 N HN 0.502 nan 8.380 nan 0.000 0.426 275 A N 0.766 123.565 122.820 -0.035 0.000 1.902 275 A HA -0.160 4.157 4.320 -0.007 0.000 0.217 275 A C 1.935 179.465 177.584 -0.089 0.000 1.181 275 A CA 1.109 53.111 52.037 -0.058 0.000 0.623 275 A CB -0.792 18.173 19.000 -0.058 0.000 0.818 275 A HN 0.287 nan 8.150 nan 0.000 0.443 276 F N 0.984 120.864 119.950 -0.118 0.000 2.113 276 F HA -0.118 4.405 4.527 -0.007 0.000 0.297 276 F C 2.771 178.454 175.800 -0.195 0.000 1.103 276 F CA 1.747 59.663 58.000 -0.139 0.000 1.248 276 F CB -0.341 38.589 39.000 -0.117 0.000 0.999 276 F HN 0.198 nan 8.300 nan 0.000 0.475 277 S N -0.040 115.684 115.700 0.040 0.000 2.374 277 S HA -0.299 4.167 4.470 -0.007 0.000 0.227 277 S C 2.028 176.543 174.600 -0.142 0.000 1.037 277 S CA 1.688 59.863 58.200 -0.042 0.000 1.024 277 S CB -0.441 62.755 63.200 -0.006 0.000 0.861 277 S HN 0.316 nan 8.310 nan 0.000 0.456 278 K N 1.143 121.463 120.400 -0.133 0.000 2.009 278 K HA -0.123 4.193 4.320 -0.007 0.000 0.210 278 K C 2.296 178.755 176.600 -0.236 0.000 1.049 278 K CA 1.357 57.553 56.287 -0.151 0.000 0.929 278 K CB -0.378 32.057 32.500 -0.109 0.000 0.714 278 K HN 0.321 nan 8.250 nan 0.000 0.440 279 A N 0.587 123.193 122.820 -0.357 0.000 1.898 279 A HA -0.177 4.139 4.320 -0.007 0.000 0.216 279 A C 2.435 179.617 177.584 -0.671 0.000 1.181 279 A CA 1.685 53.450 52.037 -0.453 0.000 0.620 279 A CB -0.932 17.718 19.000 -0.584 0.000 0.819 279 A HN 0.742 nan 8.150 nan 0.000 0.442 280 C N -2.288 116.440 119.300 -0.954 0.000 2.618 280 C HA 0.509 4.966 4.460 -0.007 0.000 0.264 280 C C 1.833 176.426 174.990 -0.660 0.000 1.334 280 C CA 0.224 58.343 59.018 -1.497 0.000 1.731 280 C CB -0.931 25.715 27.740 -1.824 0.000 1.852 280 C HN 1.728 nan 8.230 nan 0.000 0.566 281 G N 1.329 109.910 108.800 -0.365 0.000 2.147 281 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.244 281 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.244 281 G C -0.159 174.667 174.900 -0.124 0.000 1.005 281 G CA 0.710 45.706 45.100 -0.174 0.000 0.713 281 G HN 1.142 nan 8.290 nan 0.000 0.515 282 K N -1.340 118.973 120.400 -0.146 0.000 2.587 282 K HA 0.606 4.922 4.320 -0.007 0.000 0.276 282 K C -3.431 173.127 176.600 -0.069 0.000 0.956 282 K CA -2.054 54.183 56.287 -0.084 0.000 0.857 282 K CB 2.252 34.713 32.500 -0.065 0.000 1.431 282 K HN -0.069 nan 8.250 nan 0.000 0.420 283 P HA 0.040 nan 4.420 nan 0.000 0.270 283 P C -0.104 177.197 177.300 0.001 0.000 1.242 283 P CA -0.366 62.728 63.100 -0.010 0.000 0.768 283 P CB 0.733 32.423 31.700 -0.017 0.000 0.820 284 V N 4.404 124.343 119.914 0.041 0.000 2.585 284 V HA -0.006 4.110 4.120 -0.007 0.000 0.296 284 V C 1.128 177.270 176.094 0.081 0.000 1.035 284 V CA 0.102 62.435 62.300 0.056 0.000 1.084 284 V CB -0.009 31.855 31.823 0.067 0.000 0.953 284 V HN 0.555 nan 8.190 nan 0.000 0.483 285 N N 4.232 122.952 118.700 0.033 0.000 2.514 285 N HA 0.405 5.141 4.740 -0.007 0.000 0.277 285 N C -0.871 174.686 175.510 0.077 0.000 1.126 285 N CA -0.063 52.976 53.050 -0.017 0.000 0.978 285 N CB 0.497 38.978 38.487 -0.009 0.000 1.106 285 N HN 0.624 nan 8.380 nan 0.000 0.461 286 Y N -0.244 120.029 120.300 -0.045 0.000 2.656 286 Y HA 0.524 5.070 4.550 -0.006 0.000 0.334 286 Y C -1.211 174.627 175.900 -0.103 0.000 1.179 286 Y CA -1.136 56.888 58.100 -0.127 0.000 1.050 286 Y CB 1.093 39.388 38.460 -0.274 0.000 1.308 286 Y HN 0.577 nan 8.280 nan 0.000 0.456 287 H N -0.289 118.752 119.070 -0.048 0.000 3.008 287 H HA 0.549 5.101 4.556 -0.007 0.000 0.354 287 H C -2.184 173.023 175.328 -0.202 0.000 1.252 287 H CA -1.490 54.493 56.048 -0.108 0.000 1.117 287 H CB 1.691 31.443 29.762 -0.017 0.000 1.857 287 H HN 0.668 nan 8.280 nan 0.000 0.547 288 F N 0.466 120.497 119.950 0.135 0.000 2.397 288 F HA 0.685 5.208 4.527 -0.007 0.000 0.331 288 F C 0.729 176.606 175.800 0.128 0.000 1.090 288 F CA 0.008 58.044 58.000 0.059 0.000 1.065 288 F CB 1.822 40.878 39.000 0.093 0.000 1.184 288 F HN 0.847 nan 8.300 nan 0.000 0.499 289 A N 2.565 125.572 122.820 0.311 0.000 2.478 289 A HA 0.913 5.229 4.320 -0.007 0.000 0.283 289 A C -2.779 174.968 177.584 0.273 0.000 1.237 289 A CA -1.813 50.405 52.037 0.302 0.000 0.770 289 A CB 1.144 20.346 19.000 0.338 0.000 1.345 289 A HN 0.425 nan 8.150 nan 0.000 0.435 290 P HA 0.403 nan 4.420 nan 0.000 0.278 290 P C -0.687 176.697 177.300 0.141 0.000 1.266 290 P CA -0.587 62.585 63.100 0.120 0.000 0.807 290 P CB 0.384 32.115 31.700 0.053 0.000 1.094 291 R N 0.444 120.992 120.500 0.080 0.000 2.698 291 R HA 0.092 4.428 4.340 -0.007 0.000 0.266 291 R C 0.932 177.265 176.300 0.055 0.000 1.026 291 R CA 0.057 56.232 56.100 0.126 0.000 1.102 291 R CB 0.227 30.551 30.300 0.039 0.000 0.978 291 R HN 0.425 nan 8.270 nan 0.000 0.436 292 R N 3.190 123.745 120.500 0.092 0.000 2.265 292 R HA 0.006 4.342 4.340 -0.007 0.000 0.314 292 R C -0.384 175.923 176.300 0.013 0.000 1.053 292 R CA -0.324 55.717 56.100 -0.100 0.000 0.931 292 R CB 0.758 30.916 30.300 -0.237 0.000 1.024 292 R HN 0.750 nan 8.270 nan 0.000 0.457 293 E N 3.269 123.451 120.200 -0.030 0.000 2.480 293 E HA 0.089 4.435 4.350 -0.007 0.000 0.258 293 E C 0.397 177.017 176.600 0.034 0.000 0.984 293 E CA 0.614 57.020 56.400 0.010 0.000 0.930 293 E CB 0.375 30.069 29.700 -0.010 0.000 0.936 293 E HN 0.877 nan 8.360 nan 0.000 0.466 294 G N 3.190 112.027 108.800 0.061 0.000 2.175 294 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.244 294 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.244 294 G C -0.365 174.589 174.900 0.090 0.000 0.982 294 G CA 0.038 45.180 45.100 0.069 0.000 0.641 294 G HN 0.669 nan 8.290 nan 0.000 0.527 295 D N 0.494 120.962 120.400 0.114 0.000 2.350 295 D HA 0.543 5.179 4.640 -0.007 0.000 0.249 295 D C 1.131 177.484 176.300 0.087 0.000 1.119 295 D CA -0.063 54.001 54.000 0.106 0.000 0.886 295 D CB 0.866 41.764 40.800 0.165 0.000 1.195 295 D HN 0.299 nan 8.370 nan 0.000 0.437 296 L N 4.073 125.300 121.223 0.007 0.000 2.439 296 L HA 0.272 4.609 4.340 -0.007 0.000 0.259 296 L C -1.146 175.588 176.870 -0.226 0.000 1.129 296 L CA -1.544 53.282 54.840 -0.022 0.000 0.803 296 L CB 1.002 43.052 42.059 -0.014 0.000 1.161 296 L HN 0.334 nan 8.230 nan 0.000 0.462 297 P HA 0.040 nan 4.420 nan 0.000 0.221 297 P C -0.491 176.640 177.300 -0.282 0.000 1.155 297 P CA 0.670 63.495 63.100 -0.459 0.000 0.812 297 P CB 0.432 32.119 31.700 -0.021 0.000 0.801 298 A N -1.888 120.856 122.820 -0.128 0.000 2.574 298 A HA 0.636 4.952 4.320 -0.007 0.000 0.297 298 A C -1.571 175.956 177.584 -0.095 0.000 1.062 298 A CA -0.442 51.569 52.037 -0.043 0.000 0.686 298 A CB 1.135 20.208 19.000 0.121 0.000 1.285 298 A HN 0.111 nan 8.150 nan 0.000 0.403 299 C N 1.746 120.990 119.300 -0.094 0.000 3.113 299 C HA 0.891 5.347 4.460 -0.007 0.000 0.376 299 C C -2.131 172.667 174.990 -0.320 0.000 1.077 299 C CA -0.390 58.413 59.018 -0.359 0.000 1.253 299 C CB 0.273 27.792 27.740 -0.367 0.000 1.637 299 C HN 1.694 nan 8.230 nan 0.000 0.535 300 W N 3.837 124.756 121.300 -0.635 0.000 3.059 300 W HA 0.750 5.407 4.660 -0.005 0.000 0.329 300 W C -1.076 175.341 176.519 -0.169 0.000 1.246 300 W CA -0.272 56.789 57.345 -0.473 0.000 1.190 300 W CB 0.454 29.747 29.460 -0.278 0.000 1.423 300 W HN 0.963 nan 8.180 nan 0.000 0.571 301 A N 1.766 124.811 122.820 0.374 0.000 2.303 301 A HA 0.454 4.770 4.320 -0.007 0.000 0.317 301 A C -0.879 176.854 177.584 0.249 0.000 1.149 301 A CA -0.413 51.802 52.037 0.297 0.000 0.822 301 A CB 0.974 20.265 19.000 0.485 0.000 1.131 301 A HN 0.631 nan 8.150 nan 0.000 0.493 302 D N 1.954 122.402 120.400 0.080 0.000 2.316 302 D HA 0.429 5.065 4.640 -0.007 0.000 0.245 302 D C 0.487 176.883 176.300 0.159 0.000 1.171 302 D CA 0.284 54.347 54.000 0.106 0.000 0.856 302 D CB 1.385 42.168 40.800 -0.029 0.000 1.090 302 D HN 0.447 nan 8.370 nan 0.000 0.476 303 A N 3.155 126.106 122.820 0.218 0.000 2.460 303 A HA 0.131 4.447 4.320 -0.007 0.000 0.258 303 A C 1.866 179.592 177.584 0.238 0.000 1.300 303 A CA -0.229 51.971 52.037 0.271 0.000 0.913 303 A CB 0.091 19.315 19.000 0.373 0.000 1.031 303 A HN 0.497 nan 8.150 nan 0.000 0.512 304 S N 0.476 116.277 115.700 0.168 0.000 2.370 304 S HA -0.197 4.269 4.470 -0.007 0.000 0.226 304 S C 2.015 176.714 174.600 0.163 0.000 1.033 304 S CA 1.760 60.043 58.200 0.139 0.000 1.011 304 S CB -0.163 63.095 63.200 0.097 0.000 0.852 304 S HN 0.748 nan 8.310 nan 0.000 0.457 305 K N 1.350 121.863 120.400 0.188 0.000 2.063 305 K HA -0.113 4.203 4.320 -0.007 0.000 0.208 305 K C 2.226 179.028 176.600 0.337 0.000 1.048 305 K CA 1.312 57.742 56.287 0.239 0.000 0.928 305 K CB -0.354 32.271 32.500 0.209 0.000 0.713 305 K HN 0.319 nan 8.250 nan 0.000 0.442 306 A N 1.287 124.322 122.820 0.359 0.000 1.930 306 A HA -0.193 4.123 4.320 -0.007 0.000 0.217 306 A C 1.897 179.608 177.584 0.212 0.000 1.175 306 A CA 1.896 54.060 52.037 0.212 0.000 0.627 306 A CB -0.621 18.536 19.000 0.260 0.000 0.815 306 A HN 0.489 nan 8.150 nan 0.000 0.443 307 D N -0.275 120.263 120.400 0.229 0.000 2.097 307 D HA -0.189 4.447 4.640 -0.007 0.000 0.195 307 D C 2.136 178.497 176.300 0.103 0.000 0.989 307 D CA 1.562 55.646 54.000 0.140 0.000 0.827 307 D CB -0.143 40.715 40.800 0.096 0.000 0.966 307 D HN 0.344 nan 8.370 nan 0.000 0.456 308 R N 0.833 121.402 120.500 0.115 0.000 2.062 308 R HA -0.050 4.286 4.340 -0.007 0.000 0.231 308 R C 2.192 178.549 176.300 0.094 0.000 1.136 308 R CA 1.849 58.007 56.100 0.096 0.000 0.948 308 R CB -0.326 30.034 30.300 0.100 0.000 0.845 308 R HN 0.228 nan 8.270 nan 0.000 0.430 309 E N -0.444 119.834 120.200 0.129 0.000 2.122 309 E HA -0.016 4.330 4.350 -0.007 0.000 0.190 309 E C 1.599 178.214 176.600 0.025 0.000 0.977 309 E CA 0.980 57.450 56.400 0.116 0.000 0.820 309 E CB 0.152 30.007 29.700 0.258 0.000 0.770 309 E HN 0.325 nan 8.360 nan 0.000 0.462 310 L N 0.430 121.634 121.223 -0.033 0.000 2.693 310 L HA 0.180 4.516 4.340 -0.007 0.000 0.235 310 L C 0.334 177.225 176.870 0.036 0.000 1.127 310 L CA -0.286 54.514 54.840 -0.066 0.000 0.914 310 L CB 0.086 42.017 42.059 -0.215 0.000 1.193 310 L HN 0.091 nan 8.230 nan 0.000 0.502 311 N N 0.193 118.929 118.700 0.060 0.000 2.735 311 N HA -0.258 4.478 4.740 -0.007 0.000 0.248 311 N C -0.763 174.801 175.510 0.090 0.000 1.083 311 N CA 0.443 53.527 53.050 0.056 0.000 0.703 311 N CB -1.104 37.402 38.487 0.032 0.000 1.005 311 N HN 0.519 nan 8.380 nan 0.000 0.550 312 W N 1.307 122.572 121.300 -0.059 0.000 2.666 312 W HA 0.668 5.324 4.660 -0.006 0.000 0.334 312 W C -0.152 176.352 176.519 -0.025 0.000 1.051 312 W CA -0.652 56.662 57.345 -0.052 0.000 1.224 312 W CB 0.861 30.268 29.460 -0.088 0.000 1.405 312 W HN 0.259 nan 8.180 nan 0.000 0.513 313 R N 4.033 123.848 120.500 -1.143 0.000 2.734 313 R HA 0.614 4.950 4.340 -0.007 0.000 0.271 313 R C -0.950 174.494 176.300 -1.426 0.000 1.021 313 R CA -0.929 54.476 56.100 -1.159 0.000 0.893 313 R CB 0.673 30.701 30.300 -0.452 0.000 1.244 313 R HN 0.562 nan 8.270 nan 0.000 0.464 314 V N -0.808 118.534 119.914 -0.953 0.000 2.963 314 V HA 0.337 4.453 4.120 -0.007 0.000 0.306 314 V C 0.863 176.752 176.094 -0.342 0.000 1.077 314 V CA 0.713 62.692 62.300 -0.535 0.000 1.124 314 V CB 1.158 32.870 31.823 -0.185 0.000 0.987 314 V HN 1.094 nan 8.190 nan 0.000 0.487 315 T N -0.110 114.300 114.554 -0.240 0.000 3.016 315 T HA 0.397 4.743 4.350 -0.007 0.000 0.271 315 T C 0.577 175.194 174.700 -0.139 0.000 0.968 315 T CA -0.447 61.544 62.100 -0.182 0.000 0.891 315 T CB 0.086 68.847 68.868 -0.178 0.000 1.149 315 T HN 0.671 nan 8.240 nan 0.000 0.524 316 R N 2.473 122.899 120.500 -0.123 0.000 2.536 316 R HA 0.679 5.015 4.340 -0.007 0.000 0.279 316 R C 0.457 176.749 176.300 -0.013 0.000 1.001 316 R CA -0.243 55.793 56.100 -0.108 0.000 1.027 316 R CB 1.226 31.376 30.300 -0.251 0.000 1.096 316 R HN 0.431 nan 8.270 nan 0.000 0.502 317 T N -1.268 113.291 114.554 0.009 0.000 2.923 317 T HA 0.224 4.570 4.350 -0.007 0.000 0.281 317 T C 0.919 175.655 174.700 0.060 0.000 0.995 317 T CA -0.877 61.235 62.100 0.020 0.000 0.985 317 T CB 0.790 69.653 68.868 -0.008 0.000 1.114 317 T HN 0.376 nan 8.240 nan 0.000 0.548 318 L N 0.525 121.766 121.223 0.030 0.000 2.046 318 L HA -0.011 4.325 4.340 -0.007 0.000 0.208 318 L C 1.960 178.832 176.870 0.003 0.000 1.077 318 L CA 2.023 56.874 54.840 0.019 0.000 0.747 318 L CB -1.037 41.013 42.059 -0.016 0.000 0.896 318 L HN 0.705 nan 8.230 nan 0.000 0.432 319 D N -0.298 120.094 120.400 -0.013 0.000 2.117 319 D HA -0.190 4.446 4.640 -0.007 0.000 0.197 319 D C 2.098 178.390 176.300 -0.012 0.000 0.987 319 D CA 1.451 55.430 54.000 -0.035 0.000 0.829 319 D CB -0.003 40.771 40.800 -0.044 0.000 0.961 319 D HN 0.540 nan 8.370 nan 0.000 0.460 320 E N -0.050 120.169 120.200 0.032 0.000 2.110 320 E HA -0.130 4.216 4.350 -0.007 0.000 0.193 320 E C 2.224 178.923 176.600 0.166 0.000 0.988 320 E CA 0.660 57.111 56.400 0.084 0.000 0.804 320 E CB -0.072 29.675 29.700 0.078 0.000 0.745 320 E HN 0.289 nan 8.360 nan 0.000 0.458 321 M N 0.492 120.193 119.600 0.169 0.000 2.080 321 M HA -0.214 4.262 4.480 -0.007 0.000 0.260 321 M C 2.512 178.839 176.300 0.044 0.000 1.068 321 M CA 1.702 57.045 55.300 0.072 0.000 1.109 321 M CB -0.306 32.320 32.600 0.043 0.000 1.342 321 M HN 0.154 nan 8.290 nan 0.000 0.405 322 A N -0.008 122.811 122.820 -0.003 0.000 1.858 322 A HA -0.219 4.097 4.320 -0.007 0.000 0.216 322 A C 1.989 179.438 177.584 -0.224 0.000 1.190 322 A CA 1.696 53.637 52.037 -0.161 0.000 0.617 322 A CB -0.794 18.040 19.000 -0.277 0.000 0.827 322 A HN 0.563 nan 8.150 nan 0.000 0.443 323 Q N -0.365 119.374 119.800 -0.101 0.000 2.061 323 Q HA -0.208 4.128 4.340 -0.007 0.000 0.204 323 Q C 1.603 177.700 176.000 0.162 0.000 0.984 323 Q CA 1.656 57.459 55.803 0.001 0.000 0.846 323 Q CB -0.281 28.459 28.738 0.002 0.000 0.902 323 Q HN 0.591 nan 8.270 nan 0.000 0.421 324 D N -0.340 120.174 120.400 0.190 0.000 2.144 324 D HA -0.100 4.536 4.640 -0.007 0.000 0.200 324 D C 1.851 178.356 176.300 0.343 0.000 0.978 324 D CA 1.298 55.478 54.000 0.301 0.000 0.833 324 D CB -0.277 40.718 40.800 0.324 0.000 0.961 324 D HN 0.191 nan 8.370 nan 0.000 0.470 325 T N 0.108 114.837 114.554 0.291 0.000 2.643 325 T HA -0.169 4.177 4.350 -0.007 0.000 0.264 325 T C 1.652 176.638 174.700 0.477 0.000 1.045 325 T CA 0.854 63.193 62.100 0.398 0.000 1.155 325 T CB -0.441 68.707 68.868 0.467 0.000 0.863 325 T HN 0.377 nan 8.240 nan 0.000 0.420 326 W N 1.734 123.127 121.300 0.155 0.000 2.342 326 W HA -0.211 4.445 4.660 -0.007 0.000 0.297 326 W C 2.239 178.865 176.519 0.179 0.000 1.213 326 W CA 1.540 58.959 57.345 0.125 0.000 1.251 326 W CB -0.453 28.937 29.460 -0.117 0.000 1.136 326 W HN 0.521 nan 8.180 nan 0.000 0.526 327 H N -0.632 118.527 119.070 0.148 0.000 2.353 327 H HA -0.269 4.283 4.556 -0.007 0.000 0.300 327 H C 2.335 177.706 175.328 0.073 0.000 1.090 327 H CA 2.010 58.091 56.048 0.054 0.000 1.327 327 H CB -1.206 28.644 29.762 0.145 0.000 1.383 327 H HN 0.351 nan 8.280 nan 0.000 0.508 328 W N 1.946 123.208 121.300 -0.062 0.000 2.388 328 W HA -0.147 4.509 4.660 -0.007 0.000 0.294 328 W C 1.730 178.175 176.519 -0.124 0.000 1.212 328 W CA 0.843 58.127 57.345 -0.102 0.000 1.271 328 W CB -0.168 29.290 29.460 -0.002 0.000 1.126 328 W HN 0.345 nan 8.180 nan 0.000 0.535 329 Q N 0.800 120.394 119.800 -0.343 0.000 2.050 329 Q HA -0.173 4.163 4.340 -0.007 0.000 0.202 329 Q C 2.489 178.126 176.000 -0.607 0.000 0.980 329 Q CA 2.529 57.992 55.803 -0.568 0.000 0.840 329 Q CB -0.429 28.089 28.738 -0.367 0.000 0.898 329 Q HN 0.150 nan 8.270 nan 0.000 0.424 330 S N 0.565 115.883 115.700 -0.636 0.000 2.370 330 S HA -0.147 4.319 4.470 -0.007 0.000 0.226 330 S C 1.787 176.116 174.600 -0.451 0.000 1.033 330 S CA 1.184 59.029 58.200 -0.591 0.000 1.011 330 S CB -0.155 62.688 63.200 -0.594 0.000 0.852 330 S HN 0.325 nan 8.310 nan 0.000 0.457 331 R N 0.107 120.339 120.500 -0.447 0.000 2.119 331 R HA 0.087 4.423 4.340 -0.007 0.000 0.222 331 R C 0.298 176.073 176.300 -0.874 0.000 1.088 331 R CA 0.854 56.622 56.100 -0.553 0.000 0.984 331 R CB -0.032 29.989 30.300 -0.464 0.000 0.884 331 R HN 0.478 nan 8.270 nan 0.000 0.447 332 H N 0.031 118.745 119.070 -0.593 0.000 2.439 332 H HA 0.180 4.732 4.556 -0.006 0.000 0.230 332 H C -1.946 172.919 175.328 -0.771 0.000 1.420 332 H CA -1.700 53.925 56.048 -0.706 0.000 1.305 332 H CB 1.205 30.369 29.762 -0.996 0.000 1.667 332 H HN 0.043 nan 8.280 nan 0.000 0.515 333 P HA -0.177 nan 4.420 nan 0.000 0.218 333 P C 1.058 178.178 177.300 -0.300 0.000 1.146 333 P CA 1.273 64.147 63.100 -0.378 0.000 0.820 333 P CB 0.499 32.028 31.700 -0.286 0.000 0.778 334 Q N -0.949 118.693 119.800 -0.265 0.000 2.198 334 Q HA 0.311 4.647 4.340 -0.007 0.000 0.209 334 Q C 1.282 177.177 176.000 -0.177 0.000 0.848 334 Q CA 0.329 56.026 55.803 -0.176 0.000 0.974 334 Q CB 0.328 29.001 28.738 -0.109 0.000 1.115 334 Q HN 0.232 nan 8.270 nan 0.000 0.494 335 G N 0.990 109.587 108.800 -0.339 0.000 2.601 335 G HA2 -0.323 3.634 3.960 -0.007 0.000 0.252 335 G HA3 -0.323 3.634 3.960 -0.007 0.000 0.252 335 G C -0.752 174.029 174.900 -0.198 0.000 1.294 335 G CA -0.544 44.364 45.100 -0.321 0.000 0.912 335 G HN 0.228 nan 8.290 nan 0.000 0.574 336 Y N 2.463 122.832 120.300 0.116 0.000 2.359 336 Y HA 0.441 4.987 4.550 -0.007 0.000 0.330 336 Y C -1.069 174.849 175.900 0.031 0.000 1.143 336 Y CA -0.931 57.220 58.100 0.086 0.000 1.318 336 Y CB 0.561 39.074 38.460 0.087 0.000 1.234 336 Y HN 0.402 nan 8.280 nan 0.000 0.522 337 P HA 0.036 nan 4.420 nan 0.000 0.271 337 P C -0.524 176.823 177.300 0.079 0.000 1.218 337 P CA -0.175 62.982 63.100 0.096 0.000 0.780 337 P CB 1.040 32.783 31.700 0.072 0.000 0.901 338 D N 0.000 120.430 120.400 0.049 0.000 6.856 338 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 338 D CA 0.000 54.020 54.000 0.034 0.000 0.868 338 D CB 0.000 40.817 40.800 0.028 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683