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 1udc_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 QPKIPYVESF PTGTPQSPYG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPAYW 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 0.000 176.385 176.300 0.142 0.000 1.140 1 M CA 0.000 55.419 55.300 0.198 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 R N 1.223 121.761 120.500 0.065 0.000 2.198 2 R HA 0.647 4.983 4.340 -0.008 0.000 0.339 2 R C -1.107 175.200 176.300 0.012 0.000 1.020 2 R CA -0.581 55.549 56.100 0.051 0.000 0.864 2 R CB 1.804 32.138 30.300 0.055 0.000 1.105 2 R HN 0.461 nan 8.270 nan 0.000 0.463 3 V N 5.476 125.391 119.914 0.001 0.000 2.540 3 V HA 0.375 4.490 4.120 -0.008 0.000 0.302 3 V C -1.146 174.934 176.094 -0.023 0.000 1.035 3 V CA -1.133 61.151 62.300 -0.027 0.000 0.873 3 V CB 1.844 33.630 31.823 -0.062 0.000 0.992 3 V HN 0.591 nan 8.190 nan 0.000 0.428 4 L N 7.667 128.876 121.223 -0.023 0.000 2.276 4 L HA 0.633 4.968 4.340 -0.008 0.000 0.286 4 L C -0.558 176.318 176.870 0.010 0.000 1.061 4 L CA 0.298 55.126 54.840 -0.020 0.000 0.807 4 L CB 1.548 43.602 42.059 -0.009 0.000 1.177 4 L HN 0.520 nan 8.230 nan 0.000 0.429 5 V N 4.624 124.561 119.914 0.038 0.000 2.293 5 V HA 0.344 4.460 4.120 -0.008 0.000 0.275 5 V C 0.447 176.633 176.094 0.154 0.000 1.021 5 V CA -0.368 62.001 62.300 0.114 0.000 0.815 5 V CB 0.942 32.856 31.823 0.151 0.000 1.025 5 V HN 0.913 nan 8.190 nan 0.000 0.448 6 T N 1.085 115.753 114.554 0.190 0.000 2.899 6 T HA 0.516 4.862 4.350 -0.008 0.000 0.295 6 T C 1.229 176.097 174.700 0.280 0.000 1.033 6 T CA 0.465 62.699 62.100 0.223 0.000 1.084 6 T CB 1.396 70.467 68.868 0.338 0.000 0.979 6 T HN 1.711 nan 8.240 nan 0.000 0.532 7 G N 1.272 110.200 108.800 0.213 0.000 2.168 7 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.257 7 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.257 7 G C 1.080 176.053 174.900 0.122 0.000 0.997 7 G CA 0.339 45.551 45.100 0.186 0.000 0.708 7 G HN 1.472 nan 8.290 nan 0.000 0.520 8 G N 0.349 109.227 108.800 0.131 0.000 2.470 8 G HA2 0.086 4.041 3.960 -0.008 0.000 0.220 8 G HA3 0.086 4.041 3.960 -0.008 0.000 0.220 8 G C 1.813 176.687 174.900 -0.044 0.000 1.121 8 G CA 1.778 46.904 45.100 0.044 0.000 0.766 8 G HN 1.577 nan 8.290 nan 0.000 0.553 9 S N -0.274 115.423 115.700 -0.005 0.000 2.575 9 S HA 0.402 4.867 4.470 -0.008 0.000 0.215 9 S C 1.355 175.885 174.600 -0.116 0.000 0.966 9 S CA 0.148 58.291 58.200 -0.096 0.000 0.911 9 S CB 0.417 63.562 63.200 -0.091 0.000 0.780 9 S HN 0.442 nan 8.310 nan 0.000 0.514 10 G N 0.458 109.217 108.800 -0.069 0.000 2.535 10 G HA2 0.337 4.292 3.960 -0.008 0.000 0.282 10 G HA3 0.337 4.292 3.960 -0.008 0.000 0.282 10 G C 0.324 175.218 174.900 -0.009 0.000 1.350 10 G CA -0.429 44.659 45.100 -0.020 0.000 1.039 10 G HN 0.143 nan 8.290 nan 0.000 0.509 11 Y N 0.005 120.259 120.300 -0.077 0.000 2.014 11 Y HA -0.204 4.341 4.550 -0.008 0.000 0.270 11 Y C 2.653 178.506 175.900 -0.079 0.000 1.145 11 Y CA 2.081 60.156 58.100 -0.041 0.000 1.106 11 Y CB -0.593 37.854 38.460 -0.021 0.000 0.968 11 Y HN 0.276 nan 8.280 nan 0.000 0.484 12 I N -0.007 120.255 120.570 -0.513 0.000 2.252 12 I HA -0.197 3.968 4.170 -0.008 0.000 0.245 12 I C 2.674 178.210 176.117 -0.969 0.000 1.102 12 I CA 1.336 62.156 61.300 -0.800 0.000 1.385 12 I CB -1.098 36.482 38.000 -0.701 0.000 1.064 12 I HN 0.392 nan 8.210 nan 0.000 0.414 13 G N 0.893 108.990 108.800 -1.171 0.000 2.418 13 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.217 13 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.217 13 G C 1.832 176.446 174.900 -0.476 0.000 1.158 13 G CA 1.083 45.483 45.100 -1.168 0.000 0.771 13 G HN 0.508 nan 8.290 nan 0.000 0.545 14 S N 0.601 116.107 115.700 -0.323 0.000 2.370 14 S HA -0.191 4.275 4.470 -0.008 0.000 0.226 14 S C 2.048 176.479 174.600 -0.281 0.000 1.033 14 S CA 1.755 59.790 58.200 -0.275 0.000 1.011 14 S CB -0.724 62.293 63.200 -0.304 0.000 0.852 14 S HN 0.525 nan 8.310 nan 0.000 0.457 15 H N 1.444 120.363 119.070 -0.253 0.000 2.389 15 H HA 0.064 4.615 4.556 -0.008 0.000 0.299 15 H C 2.457 177.700 175.328 -0.142 0.000 1.081 15 H CA 1.878 57.828 56.048 -0.162 0.000 1.345 15 H CB -0.794 28.853 29.762 -0.191 0.000 1.393 15 H HN 0.412 nan 8.280 nan 0.000 0.520 16 T N -0.579 113.902 114.554 -0.122 0.000 2.821 16 T HA -0.166 4.180 4.350 -0.008 0.000 0.267 16 T C 2.307 177.001 174.700 -0.009 0.000 1.046 16 T CA 1.240 63.299 62.100 -0.068 0.000 1.139 16 T CB -0.545 68.263 68.868 -0.100 0.000 0.871 16 T HN 0.464 nan 8.240 nan 0.000 0.454 17 C N 0.929 120.196 119.300 -0.054 0.000 2.429 17 C HA -0.011 4.444 4.460 -0.008 0.000 0.277 17 C C 2.832 177.811 174.990 -0.019 0.000 1.262 17 C CA 0.152 59.154 59.018 -0.027 0.000 1.733 17 C CB -1.145 26.555 27.740 -0.068 0.000 2.010 17 C HN 0.355 nan 8.230 nan 0.000 0.483 18 V N 0.833 120.719 119.914 -0.046 0.000 2.287 18 V HA -0.259 3.857 4.120 -0.008 0.000 0.248 18 V C 2.631 178.749 176.094 0.040 0.000 1.053 18 V CA 1.886 64.172 62.300 -0.022 0.000 1.027 18 V CB -0.702 31.095 31.823 -0.044 0.000 0.646 18 V HN 0.547 nan 8.190 nan 0.000 0.447 19 Q N -0.556 119.284 119.800 0.066 0.000 2.170 19 Q HA -0.105 4.231 4.340 -0.008 0.000 0.203 19 Q C 2.233 178.299 176.000 0.110 0.000 0.976 19 Q CA 1.443 57.300 55.803 0.091 0.000 0.858 19 Q CB -0.453 28.344 28.738 0.098 0.000 0.907 19 Q HN 0.553 nan 8.270 nan 0.000 0.433 20 L N -0.054 121.237 121.223 0.114 0.000 2.027 20 L HA -0.160 4.175 4.340 -0.008 0.000 0.206 20 L C 2.393 179.374 176.870 0.186 0.000 1.074 20 L CA 0.782 55.736 54.840 0.191 0.000 0.745 20 L CB -0.436 41.698 42.059 0.124 0.000 0.898 20 L HN 0.157 nan 8.230 nan 0.000 0.433 21 L N -0.854 120.426 121.223 0.094 0.000 2.083 21 L HA -0.241 4.094 4.340 -0.008 0.000 0.209 21 L C 2.620 179.511 176.870 0.035 0.000 1.083 21 L CA 1.238 56.112 54.840 0.056 0.000 0.752 21 L CB -0.490 41.582 42.059 0.023 0.000 0.899 21 L HN 0.326 nan 8.230 nan 0.000 0.433 22 Q N -0.347 119.480 119.800 0.044 0.000 2.291 22 Q HA -0.174 4.162 4.340 -0.008 0.000 0.206 22 Q C 1.152 177.158 176.000 0.011 0.000 0.976 22 Q CA 1.041 56.863 55.803 0.032 0.000 0.875 22 Q CB -0.117 28.651 28.738 0.050 0.000 0.927 22 Q HN 0.436 nan 8.270 nan 0.000 0.450 23 N N -1.008 117.701 118.700 0.014 0.000 2.322 23 N HA 0.082 4.818 4.740 -0.008 0.000 0.194 23 N C 0.311 175.662 175.510 -0.266 0.000 1.126 23 N CA 0.713 53.723 53.050 -0.066 0.000 0.845 23 N CB 1.013 39.517 38.487 0.029 0.000 0.976 23 N HN 0.325 nan 8.380 nan 0.000 0.475 24 G N -0.057 108.640 108.800 -0.172 0.000 2.143 24 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.249 24 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.249 24 G C -0.136 174.627 174.900 -0.228 0.000 0.981 24 G CA -0.100 44.891 45.100 -0.182 0.000 0.665 24 G HN 0.412 nan 8.290 nan 0.000 0.528 25 H N 0.743 119.824 119.070 0.018 0.000 2.603 25 H HA 0.328 4.879 4.556 -0.008 0.000 0.370 25 H C -0.207 175.130 175.328 0.016 0.000 1.225 25 H CA 0.015 56.073 56.048 0.017 0.000 1.410 25 H CB 0.724 30.496 29.762 0.016 0.000 1.495 25 H HN 0.226 nan 8.280 nan 0.000 0.602 26 D N 1.784 122.276 120.400 0.153 0.000 2.317 26 D HA 0.188 4.823 4.640 -0.008 0.000 0.234 26 D C -0.320 176.020 176.300 0.066 0.000 1.112 26 D CA -0.294 53.760 54.000 0.090 0.000 0.840 26 D CB 1.733 42.583 40.800 0.083 0.000 1.078 26 D HN 0.071 nan 8.370 nan 0.000 0.486 27 V N 3.693 123.626 119.914 0.031 0.000 2.417 27 V HA 0.378 4.493 4.120 -0.008 0.000 0.291 27 V C 0.043 176.101 176.094 -0.059 0.000 1.024 27 V CA -0.754 61.543 62.300 -0.005 0.000 0.861 27 V CB 1.543 33.366 31.823 -0.000 0.000 0.985 27 V HN 0.313 nan 8.190 nan 0.000 0.436 28 I N 6.001 126.521 120.570 -0.084 0.000 2.389 28 I HA 0.476 4.641 4.170 -0.008 0.000 0.288 28 I C -0.200 175.861 176.117 -0.094 0.000 0.999 28 I CA 0.018 61.221 61.300 -0.161 0.000 1.129 28 I CB 1.552 39.353 38.000 -0.332 0.000 1.288 28 I HN 0.404 nan 8.210 nan 0.000 0.444 29 I N 6.282 126.820 120.570 -0.053 0.000 2.392 29 I HA 0.373 4.538 4.170 -0.008 0.000 0.295 29 I C -0.770 175.298 176.117 -0.081 0.000 0.985 29 I CA -0.756 60.558 61.300 0.022 0.000 1.221 29 I CB 1.508 39.611 38.000 0.173 0.000 1.366 29 I HN 0.313 nan 8.210 nan 0.000 0.467 30 L N 6.832 128.026 121.223 -0.049 0.000 2.343 30 L HA 0.599 4.934 4.340 -0.008 0.000 0.278 30 L C -1.578 175.282 176.870 -0.017 0.000 0.996 30 L CA 0.149 54.916 54.840 -0.122 0.000 0.831 30 L CB 1.238 43.256 42.059 -0.067 0.000 1.232 30 L HN 0.670 nan 8.230 nan 0.000 0.413 31 D N 3.058 123.424 120.400 -0.056 0.000 2.837 31 D HA 0.191 4.826 4.640 -0.008 0.000 0.220 31 D C 0.025 176.376 176.300 0.085 0.000 1.236 31 D CA -0.183 53.876 54.000 0.099 0.000 0.838 31 D CB 2.043 42.992 40.800 0.249 0.000 1.647 31 D HN 0.655 nan 8.370 nan 0.000 0.486 32 N N 3.195 121.950 118.700 0.090 0.000 2.280 32 N HA 0.035 4.771 4.740 -0.008 0.000 0.192 32 N C 1.014 176.584 175.510 0.100 0.000 1.109 32 N CA 0.112 53.209 53.050 0.078 0.000 0.855 32 N CB -0.288 38.232 38.487 0.055 0.000 0.974 32 N HN 0.620 nan 8.380 nan 0.000 0.482 33 L N -0.574 120.723 121.223 0.123 0.000 4.232 33 L HA -0.316 4.019 4.340 -0.008 0.000 0.415 33 L C 1.419 178.328 176.870 0.066 0.000 1.168 33 L CA 0.554 55.453 54.840 0.099 0.000 0.966 33 L CB -2.897 39.227 42.059 0.107 0.000 2.052 33 L HN 0.542 nan 8.230 nan 0.000 0.887 34 C N -3.038 116.299 119.300 0.061 0.000 2.468 34 C HA 0.124 4.579 4.460 -0.008 0.000 0.277 34 C C 1.641 176.659 174.990 0.047 0.000 1.400 34 C CA 1.124 60.170 59.018 0.048 0.000 1.770 34 C CB -0.481 27.281 27.740 0.036 0.000 1.905 34 C HN 0.717 nan 8.230 nan 0.000 0.519 35 N N 0.614 119.344 118.700 0.051 0.000 2.305 35 N HA 0.216 4.951 4.740 -0.008 0.000 0.248 35 N C -0.492 175.051 175.510 0.055 0.000 1.290 35 N CA 0.551 53.634 53.050 0.054 0.000 0.873 35 N CB 0.787 39.308 38.487 0.056 0.000 1.261 35 N HN 0.826 nan 8.380 nan 0.000 0.504 36 S N -1.695 114.029 115.700 0.040 0.000 2.625 36 S HA 0.597 5.062 4.470 -0.008 0.000 0.271 36 S C -1.186 173.399 174.600 -0.024 0.000 1.161 36 S CA -0.916 57.286 58.200 0.003 0.000 0.820 36 S CB 2.240 65.423 63.200 -0.028 0.000 1.137 36 S HN 0.012 nan 8.310 nan 0.000 0.470 37 K N -0.004 120.336 120.400 -0.100 0.000 2.318 37 K HA 0.496 4.811 4.320 -0.008 0.000 0.249 37 K C 0.497 176.961 176.600 -0.226 0.000 0.942 37 K CA -0.997 55.225 56.287 -0.108 0.000 0.808 37 K CB 1.824 34.297 32.500 -0.045 0.000 1.189 37 K HN 0.535 nan 8.250 nan 0.000 0.428 38 R N 0.356 120.728 120.500 -0.212 0.000 2.241 38 R HA -0.123 4.213 4.340 -0.008 0.000 0.224 38 R C 1.846 177.975 176.300 -0.285 0.000 1.101 38 R CA 1.636 57.535 56.100 -0.335 0.000 0.995 38 R CB -0.148 30.004 30.300 -0.247 0.000 0.870 38 R HN 0.688 nan 8.270 nan 0.000 0.463 39 S N -0.101 115.482 115.700 -0.194 0.000 2.469 39 S HA -0.092 4.374 4.470 -0.008 0.000 0.238 39 S C 1.904 176.371 174.600 -0.221 0.000 0.998 39 S CA 1.005 59.130 58.200 -0.126 0.000 0.957 39 S CB -0.073 63.135 63.200 0.013 0.000 0.764 39 S HN 0.189 nan 8.310 nan 0.000 0.514 40 V N 1.398 121.021 119.914 -0.485 0.000 2.871 40 V HA 0.100 4.215 4.120 -0.008 0.000 0.256 40 V C 1.990 177.868 176.094 -0.360 0.000 1.082 40 V CA 0.862 62.787 62.300 -0.624 0.000 1.105 40 V CB -0.604 30.610 31.823 -1.015 0.000 0.713 40 V HN 0.578 nan 8.190 nan 0.000 0.473 41 L N 1.128 122.151 121.223 -0.334 0.000 1.990 41 L HA -0.120 4.216 4.340 -0.008 0.000 0.213 41 L C 0.167 176.938 176.870 -0.165 0.000 1.072 41 L CA 2.136 56.813 54.840 -0.273 0.000 0.755 41 L CB -2.192 39.668 42.059 -0.332 0.000 0.889 41 L HN 0.360 nan 8.230 nan 0.000 0.432 42 P HA -0.089 nan 4.420 nan 0.000 0.218 42 P C 1.867 179.128 177.300 -0.065 0.000 1.149 42 P CA 1.090 64.154 63.100 -0.060 0.000 0.817 42 P CB -0.031 31.648 31.700 -0.035 0.000 0.785 43 V N 0.044 119.904 119.914 -0.089 0.000 2.358 43 V HA -0.202 3.913 4.120 -0.008 0.000 0.246 43 V C 2.581 178.585 176.094 -0.150 0.000 1.047 43 V CA 1.418 63.660 62.300 -0.098 0.000 1.035 43 V CB -1.148 30.636 31.823 -0.064 0.000 0.658 43 V HN 0.003 nan 8.190 nan 0.000 0.452 44 I N 0.365 120.829 120.570 -0.177 0.000 2.163 44 I HA -0.293 3.872 4.170 -0.008 0.000 0.243 44 I C 2.660 178.705 176.117 -0.120 0.000 1.085 44 I CA 2.209 63.401 61.300 -0.179 0.000 1.347 44 I CB -0.346 37.543 38.000 -0.186 0.000 1.044 44 I HN 0.426 nan 8.210 nan 0.000 0.408 45 E N 1.238 121.387 120.200 -0.085 0.000 2.077 45 E HA -0.285 4.060 4.350 -0.008 0.000 0.193 45 E C 2.371 178.957 176.600 -0.023 0.000 0.989 45 E CA 1.231 57.612 56.400 -0.031 0.000 0.800 45 E CB -0.031 29.689 29.700 0.032 0.000 0.746 45 E HN 0.285 nan 8.360 nan 0.000 0.452 46 R N 0.306 120.784 120.500 -0.037 0.000 2.070 46 R HA -0.131 4.204 4.340 -0.008 0.000 0.232 46 R C 2.515 178.787 176.300 -0.047 0.000 1.138 46 R CA 1.736 57.817 56.100 -0.031 0.000 0.936 46 R CB -0.353 29.927 30.300 -0.032 0.000 0.839 46 R HN 0.254 nan 8.270 nan 0.000 0.429 47 L N -0.381 120.782 121.223 -0.101 0.000 2.131 47 L HA -0.039 4.296 4.340 -0.008 0.000 0.210 47 L C 2.468 179.302 176.870 -0.061 0.000 1.092 47 L CA 1.237 55.998 54.840 -0.131 0.000 0.759 47 L CB -0.488 41.361 42.059 -0.350 0.000 0.903 47 L HN 0.496 nan 8.230 nan 0.000 0.435 48 G N -1.128 107.638 108.800 -0.057 0.000 2.551 48 G HA2 0.140 4.095 3.960 -0.008 0.000 0.216 48 G HA3 0.140 4.095 3.960 -0.008 0.000 0.216 48 G C 1.286 176.187 174.900 0.003 0.000 1.137 48 G CA 0.515 45.604 45.100 -0.019 0.000 0.798 48 G HN 0.504 nan 8.290 nan 0.000 0.536 49 G N -0.627 108.174 108.800 0.001 0.000 2.160 49 G HA2 -0.258 3.698 3.960 -0.008 0.000 0.251 49 G HA3 -0.258 3.698 3.960 -0.008 0.000 0.251 49 G C 0.071 174.985 174.900 0.023 0.000 1.008 49 G CA 0.934 46.042 45.100 0.013 0.000 0.724 49 G HN 0.859 nan 8.290 nan 0.000 0.514 50 K N -1.101 119.318 120.400 0.030 0.000 2.610 50 K HA 0.447 4.763 4.320 -0.008 0.000 0.278 50 K C -1.090 175.557 176.600 0.079 0.000 0.964 50 K CA -0.876 55.444 56.287 0.054 0.000 0.859 50 K CB 1.010 33.533 32.500 0.038 0.000 1.434 50 K HN 0.283 nan 8.250 nan 0.000 0.410 51 H N 3.231 122.305 119.070 0.008 0.000 2.620 51 H HA 0.415 4.966 4.556 -0.008 0.000 0.313 51 H C -2.315 173.025 175.328 0.020 0.000 1.075 51 H CA -1.308 54.746 56.048 0.010 0.000 1.397 51 H CB 1.179 30.951 29.762 0.016 0.000 1.446 51 H HN 0.246 nan 8.280 nan 0.000 0.493 52 P HA 0.194 nan 4.420 nan 0.000 0.298 52 P C -0.709 176.245 177.300 -0.575 0.000 1.314 52 P CA -0.758 62.117 63.100 -0.375 0.000 0.854 52 P CB 1.724 33.295 31.700 -0.215 0.000 1.019 53 T N 3.208 117.601 114.554 -0.268 0.000 2.907 53 T HA 0.314 4.660 4.350 -0.008 0.000 0.298 53 T C -0.449 174.241 174.700 -0.017 0.000 1.017 53 T CA 0.474 62.510 62.100 -0.106 0.000 1.118 53 T CB -0.111 68.736 68.868 -0.035 0.000 0.948 53 T HN 0.257 nan 8.240 nan 0.000 0.531 54 F N 3.619 123.514 119.950 -0.091 0.000 2.507 54 F HA 0.636 5.158 4.527 -0.008 0.000 0.325 54 F C -1.153 174.632 175.800 -0.025 0.000 1.116 54 F CA -1.063 56.896 58.000 -0.068 0.000 0.930 54 F CB 1.214 40.183 39.000 -0.052 0.000 1.146 54 F HN 0.260 nan 8.300 nan 0.000 0.447 55 V N 5.451 124.803 119.914 -0.937 0.000 2.483 55 V HA 0.291 4.406 4.120 -0.008 0.000 0.297 55 V C -0.541 174.884 176.094 -1.115 0.000 1.027 55 V CA -0.957 60.903 62.300 -0.733 0.000 0.855 55 V CB 1.551 33.172 31.823 -0.336 0.000 0.995 55 V HN 0.775 nan 8.190 nan 0.000 0.424 56 E N 3.002 122.747 120.200 -0.757 0.000 2.194 56 E HA 0.632 4.978 4.350 -0.008 0.000 0.284 56 E C 0.129 176.619 176.600 -0.183 0.000 1.035 56 E CA 0.138 56.298 56.400 -0.401 0.000 0.836 56 E CB 1.222 30.918 29.700 -0.007 0.000 1.070 56 E HN 0.973 nan 8.360 nan 0.000 0.401 57 G N 3.352 112.081 108.800 -0.118 0.000 2.356 57 G HA2 0.086 4.042 3.960 -0.008 0.000 0.294 57 G HA3 0.086 4.042 3.960 -0.008 0.000 0.294 57 G C -1.794 173.097 174.900 -0.015 0.000 1.423 57 G CA -0.750 44.318 45.100 -0.054 0.000 0.806 57 G HN 0.504 nan 8.290 nan 0.000 0.527 58 D N -0.050 120.353 120.400 0.006 0.000 2.256 58 D HA 0.335 4.971 4.640 -0.008 0.000 0.246 58 D C 1.935 178.256 176.300 0.034 0.000 1.042 58 D CA -0.623 53.394 54.000 0.028 0.000 0.841 58 D CB 1.874 42.691 40.800 0.028 0.000 1.223 58 D HN 0.453 nan 8.370 nan 0.000 0.470 59 I N 0.981 121.588 120.570 0.060 0.000 2.567 59 I HA -0.161 4.005 4.170 -0.008 0.000 0.257 59 I C 1.711 177.850 176.117 0.037 0.000 1.184 59 I CA 0.642 61.978 61.300 0.060 0.000 1.451 59 I CB -0.103 37.968 38.000 0.117 0.000 1.089 59 I HN 0.123 nan 8.210 nan 0.000 0.441 60 R N 1.257 121.781 120.500 0.040 0.000 2.235 60 R HA 0.008 4.344 4.340 -0.008 0.000 0.213 60 R C 0.784 177.095 176.300 0.018 0.000 1.059 60 R CA 0.335 56.452 56.100 0.028 0.000 0.997 60 R CB -0.446 29.873 30.300 0.032 0.000 0.884 60 R HN 0.348 nan 8.270 nan 0.000 0.462 61 N N 1.905 120.616 118.700 0.018 0.000 2.663 61 N HA -0.060 4.675 4.740 -0.008 0.000 0.250 61 N C 0.485 176.003 175.510 0.013 0.000 1.129 61 N CA 0.218 53.277 53.050 0.014 0.000 0.995 61 N CB 0.748 39.243 38.487 0.013 0.000 1.324 61 N HN 0.209 nan 8.380 nan 0.000 0.512 62 E N 2.647 122.852 120.200 0.009 0.000 2.118 62 E HA -0.210 4.135 4.350 -0.008 0.000 0.195 62 E C 1.335 177.947 176.600 0.019 0.000 0.992 62 E CA 1.226 57.632 56.400 0.009 0.000 0.804 62 E CB 0.174 29.875 29.700 0.001 0.000 0.741 62 E HN 0.662 nan 8.360 nan 0.000 0.458 63 A N 0.928 123.760 122.820 0.020 0.000 1.898 63 A HA -0.156 4.160 4.320 -0.008 0.000 0.216 63 A C 2.112 179.716 177.584 0.034 0.000 1.181 63 A CA 1.245 53.298 52.037 0.027 0.000 0.620 63 A CB -0.573 18.439 19.000 0.020 0.000 0.819 63 A HN 0.380 nan 8.150 nan 0.000 0.442 64 L N -0.881 120.357 121.223 0.026 0.000 2.056 64 L HA -0.111 4.224 4.340 -0.008 0.000 0.207 64 L C 2.285 179.176 176.870 0.034 0.000 1.078 64 L CA 1.862 56.718 54.840 0.027 0.000 0.749 64 L CB -0.481 41.586 42.059 0.014 0.000 0.901 64 L HN 0.281 nan 8.230 nan 0.000 0.433 65 M N -1.003 118.613 119.600 0.027 0.000 2.117 65 M HA -0.156 4.319 4.480 -0.008 0.000 0.262 65 M C 2.189 178.513 176.300 0.041 0.000 1.065 65 M CA 1.991 57.308 55.300 0.028 0.000 1.114 65 M CB -1.835 30.775 32.600 0.017 0.000 1.361 65 M HN 0.274 nan 8.290 nan 0.000 0.408 66 T N 0.107 114.692 114.554 0.051 0.000 2.746 66 T HA -0.185 4.161 4.350 -0.008 0.000 0.267 66 T C 1.802 176.591 174.700 0.148 0.000 1.039 66 T CA 1.678 63.827 62.100 0.080 0.000 1.142 66 T CB -0.212 68.719 68.868 0.106 0.000 0.866 66 T HN 0.485 nan 8.240 nan 0.000 0.444 67 E N 0.486 120.763 120.200 0.129 0.000 2.077 67 E HA -0.105 4.240 4.350 -0.008 0.000 0.193 67 E C 2.159 178.841 176.600 0.137 0.000 0.989 67 E CA 0.937 57.416 56.400 0.132 0.000 0.800 67 E CB -0.210 29.535 29.700 0.075 0.000 0.746 67 E HN 0.478 nan 8.360 nan 0.000 0.452 68 I N 0.748 121.393 120.570 0.126 0.000 2.179 68 I HA -0.310 3.855 4.170 -0.008 0.000 0.242 68 I C 2.403 178.647 176.117 0.212 0.000 1.088 68 I CA 0.918 62.339 61.300 0.201 0.000 1.357 68 I CB -0.219 37.845 38.000 0.107 0.000 1.051 68 I HN 0.208 nan 8.210 nan 0.000 0.409 69 L N -0.300 120.977 121.223 0.090 0.000 2.013 69 L HA -0.299 4.037 4.340 -0.008 0.000 0.212 69 L C 2.565 179.431 176.870 -0.007 0.000 1.073 69 L CA 1.793 56.640 54.840 0.011 0.000 0.753 69 L CB -0.956 41.053 42.059 -0.084 0.000 0.890 69 L HN 0.298 nan 8.230 nan 0.000 0.432 70 H N -0.863 118.232 119.070 0.042 0.000 2.307 70 H HA -0.146 4.406 4.556 -0.008 0.000 0.303 70 H C 2.025 177.344 175.328 -0.015 0.000 1.073 70 H CA 1.500 57.556 56.048 0.013 0.000 1.338 70 H CB 0.040 29.802 29.762 -0.000 0.000 1.389 70 H HN 0.231 nan 8.280 nan 0.000 0.503 71 D N -0.265 120.200 120.400 0.108 0.000 2.158 71 D HA -0.144 4.492 4.640 -0.008 0.000 0.197 71 D C 1.196 177.327 176.300 -0.283 0.000 0.995 71 D CA 1.326 55.259 54.000 -0.111 0.000 0.846 71 D CB -0.141 40.530 40.800 -0.215 0.000 0.941 71 D HN 0.584 nan 8.370 nan 0.000 0.456 72 H N -0.727 118.367 119.070 0.041 0.000 2.520 72 H HA 0.469 5.020 4.556 -0.008 0.000 0.284 72 H C 0.557 175.897 175.328 0.020 0.000 1.037 72 H CA 0.426 56.491 56.048 0.028 0.000 1.168 72 H CB 0.393 30.167 29.762 0.019 0.000 1.497 72 H HN -0.003 nan 8.280 nan 0.000 0.547 73 A N 1.480 124.354 122.820 0.089 0.000 2.640 73 A HA -0.204 4.111 4.320 -0.008 0.000 0.300 73 A C 0.481 178.092 177.584 0.045 0.000 1.499 73 A CA 0.134 52.203 52.037 0.053 0.000 0.759 73 A CB -2.348 16.680 19.000 0.046 0.000 1.048 73 A HN 0.272 nan 8.150 nan 0.000 0.450 74 I N 0.570 121.163 120.570 0.039 0.000 2.710 74 I HA 0.034 4.199 4.170 -0.008 0.000 0.286 74 I C 1.116 177.216 176.117 -0.029 0.000 1.181 74 I CA 0.462 61.769 61.300 0.011 0.000 1.430 74 I CB 0.327 38.330 38.000 0.005 0.000 1.367 74 I HN 0.440 nan 8.210 nan 0.000 0.577 75 D N 2.673 123.056 120.400 -0.029 0.000 2.379 75 D HA 0.021 4.656 4.640 -0.008 0.000 0.218 75 D C 0.809 177.062 176.300 -0.079 0.000 1.006 75 D CA 0.871 54.840 54.000 -0.051 0.000 0.893 75 D CB 0.930 41.713 40.800 -0.029 0.000 1.019 75 D HN 0.567 nan 8.370 nan 0.000 0.503 76 T N -0.010 114.505 114.554 -0.066 0.000 2.894 76 T HA 0.455 4.800 4.350 -0.008 0.000 0.309 76 T C -1.787 172.882 174.700 -0.051 0.000 1.208 76 T CA -0.563 61.495 62.100 -0.071 0.000 1.016 76 T CB 1.888 70.709 68.868 -0.077 0.000 1.192 76 T HN -0.297 nan 8.240 nan 0.000 0.491 77 V N 4.922 124.815 119.914 -0.034 0.000 2.540 77 V HA 0.588 4.704 4.120 -0.008 0.000 0.302 77 V C -0.371 175.599 176.094 -0.207 0.000 1.035 77 V CA -0.791 61.486 62.300 -0.040 0.000 0.873 77 V CB 1.689 33.584 31.823 0.120 0.000 0.992 77 V HN 0.786 nan 8.190 nan 0.000 0.428 78 I N 4.107 124.564 120.570 -0.188 0.000 2.355 78 I HA 0.346 4.511 4.170 -0.008 0.000 0.288 78 I C -0.614 175.313 176.117 -0.317 0.000 0.999 78 I CA -0.582 60.525 61.300 -0.323 0.000 1.163 78 I CB 1.140 39.011 38.000 -0.215 0.000 1.316 78 I HN 0.658 nan 8.210 nan 0.000 0.454 79 H N 6.737 125.461 119.070 -0.576 0.000 2.746 79 H HA 0.342 4.893 4.556 -0.008 0.000 0.269 79 H C -0.419 174.766 175.328 -0.239 0.000 1.248 79 H CA -0.634 55.247 56.048 -0.278 0.000 1.258 79 H CB 0.325 30.006 29.762 -0.136 0.000 1.441 79 H HN 0.431 nan 8.280 nan 0.000 0.508 80 F N 2.226 122.110 119.950 -0.110 0.000 2.717 80 F HA 0.356 4.879 4.527 -0.008 0.000 0.295 80 F C 1.647 177.356 175.800 -0.151 0.000 1.117 80 F CA 0.374 58.290 58.000 -0.140 0.000 1.361 80 F CB -0.069 38.905 39.000 -0.042 0.000 1.112 80 F HN 0.538 nan 8.300 nan 0.000 0.594 81 A N 0.798 123.659 122.820 0.068 0.000 2.511 81 A HA 0.523 4.838 4.320 -0.008 0.000 0.242 81 A C 0.714 178.334 177.584 0.059 0.000 1.069 81 A CA 0.946 53.056 52.037 0.122 0.000 0.763 81 A CB -0.654 18.489 19.000 0.239 0.000 1.001 81 A HN 0.519 nan 8.150 nan 0.000 0.498 82 G N 0.148 109.000 108.800 0.086 0.000 2.320 82 G HA2 0.424 4.379 3.960 -0.008 0.000 0.297 82 G HA3 0.424 4.379 3.960 -0.008 0.000 0.297 82 G C -1.294 173.616 174.900 0.018 0.000 1.344 82 G CA -0.978 44.164 45.100 0.070 0.000 0.851 82 G HN 0.792 nan 8.290 nan 0.000 0.567 83 L N 0.189 121.364 121.223 -0.080 0.000 2.343 83 L HA 0.641 4.976 4.340 -0.008 0.000 0.275 83 L C 0.944 177.839 176.870 0.041 0.000 1.056 83 L CA -0.699 54.010 54.840 -0.218 0.000 0.804 83 L CB 1.911 43.455 42.059 -0.859 0.000 1.203 83 L HN 0.924 nan 8.230 nan 0.000 0.440 84 K N 0.585 121.019 120.400 0.057 0.000 2.586 84 K HA 0.399 4.714 4.320 -0.008 0.000 0.198 84 K C -0.220 176.123 176.600 -0.428 0.000 1.170 84 K CA -0.381 55.734 56.287 -0.287 0.000 1.069 84 K CB 0.947 33.349 32.500 -0.163 0.000 0.944 84 K HN 0.434 nan 8.250 nan 0.000 0.572 85 A N 1.406 124.212 122.820 -0.023 0.000 2.347 85 A HA 0.359 4.674 4.320 -0.008 0.000 0.287 85 A C 1.268 178.694 177.584 -0.262 0.000 1.199 85 A CA -0.634 51.342 52.037 -0.102 0.000 0.851 85 A CB 0.510 19.531 19.000 0.035 0.000 1.118 85 A HN 0.077 nan 8.150 nan 0.000 0.525 86 V N 3.999 123.760 119.914 -0.255 0.000 2.233 86 V HA -0.255 3.860 4.120 -0.008 0.000 0.247 86 V C 2.797 178.788 176.094 -0.171 0.000 1.050 86 V CA 2.854 65.049 62.300 -0.174 0.000 1.010 86 V CB -1.258 30.543 31.823 -0.038 0.000 0.637 86 V HN 0.995 nan 8.190 nan 0.000 0.444 87 G N -0.821 107.912 108.800 -0.111 0.000 2.440 87 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.218 87 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.218 87 G C 1.543 176.371 174.900 -0.121 0.000 1.154 87 G CA 1.018 46.063 45.100 -0.092 0.000 0.767 87 G HN 0.630 nan 8.290 nan 0.000 0.552 88 E N 1.053 121.174 120.200 -0.133 0.000 2.106 88 E HA -0.163 4.182 4.350 -0.008 0.000 0.192 88 E C 2.616 179.047 176.600 -0.281 0.000 0.984 88 E CA 1.495 57.830 56.400 -0.109 0.000 0.806 88 E CB -0.239 29.467 29.700 0.011 0.000 0.750 88 E HN 0.506 nan 8.360 nan 0.000 0.458 89 S N -0.167 115.119 115.700 -0.689 0.000 2.400 89 S HA -0.131 4.334 4.470 -0.008 0.000 0.232 89 S C 2.036 176.414 174.600 -0.370 0.000 1.025 89 S CA 1.270 58.860 58.200 -1.016 0.000 0.993 89 S CB -0.415 62.054 63.200 -1.218 0.000 0.808 89 S HN 0.188 nan 8.310 nan 0.000 0.478 90 V N 1.588 121.369 119.914 -0.222 0.000 2.515 90 V HA -0.077 4.038 4.120 -0.008 0.000 0.250 90 V C 2.840 178.901 176.094 -0.054 0.000 1.058 90 V CA 1.633 63.873 62.300 -0.099 0.000 1.064 90 V CB -0.660 31.122 31.823 -0.070 0.000 0.675 90 V HN 0.494 nan 8.190 nan 0.000 0.461 91 Q N 0.133 119.898 119.800 -0.058 0.000 2.269 91 Q HA 0.061 4.397 4.340 -0.008 0.000 0.201 91 Q C 0.941 176.953 176.000 0.020 0.000 0.946 91 Q CA 0.810 56.607 55.803 -0.010 0.000 0.877 91 Q CB 0.141 28.878 28.738 -0.002 0.000 0.963 91 Q HN 0.544 nan 8.270 nan 0.000 0.472 92 K N 0.768 121.182 120.400 0.023 0.000 3.084 92 K HA 0.193 4.509 4.320 -0.008 0.000 0.172 92 K C -2.030 174.659 176.600 0.148 0.000 1.078 92 K CA -1.174 55.174 56.287 0.101 0.000 0.875 92 K CB 1.551 34.146 32.500 0.158 0.000 1.064 92 K HN -0.128 nan 8.250 nan 0.000 0.597 93 P HA -0.208 nan 4.420 nan 0.000 0.215 93 P C 1.270 178.733 177.300 0.273 0.000 1.153 93 P CA 1.187 64.379 63.100 0.154 0.000 0.853 93 P CB 0.262 32.093 31.700 0.220 0.000 0.788 94 L N -0.188 121.188 121.223 0.255 0.000 2.042 94 L HA -0.168 4.168 4.340 -0.008 0.000 0.210 94 L C 2.761 179.759 176.870 0.215 0.000 1.076 94 L CA 1.667 56.657 54.840 0.251 0.000 0.749 94 L CB -1.121 41.034 42.059 0.160 0.000 0.893 94 L HN 0.023 nan 8.230 nan 0.000 0.432 95 E N -0.560 119.752 120.200 0.186 0.000 2.118 95 E HA -0.240 4.105 4.350 -0.008 0.000 0.195 95 E C 2.177 178.790 176.600 0.023 0.000 0.992 95 E CA 1.549 58.014 56.400 0.110 0.000 0.804 95 E CB -0.095 29.677 29.700 0.119 0.000 0.741 95 E HN 0.453 nan 8.360 nan 0.000 0.458 96 Y N -0.576 119.725 120.300 0.002 0.000 2.133 96 Y HA -0.227 4.319 4.550 -0.008 0.000 0.287 96 Y C 2.128 177.986 175.900 -0.069 0.000 1.134 96 Y CA 1.344 59.406 58.100 -0.063 0.000 1.133 96 Y CB -0.643 37.712 38.460 -0.176 0.000 0.987 96 Y HN 0.130 nan 8.280 nan 0.000 0.502 97 Y N -0.354 120.064 120.300 0.198 0.000 2.224 97 Y HA -0.228 4.318 4.550 -0.008 0.000 0.289 97 Y C 2.313 178.256 175.900 0.070 0.000 1.146 97 Y CA 1.512 59.681 58.100 0.115 0.000 1.182 97 Y CB -0.707 37.804 38.460 0.086 0.000 0.983 97 Y HN 0.140 nan 8.280 nan 0.000 0.524 98 D N -0.440 120.074 120.400 0.191 0.000 2.097 98 D HA -0.160 4.475 4.640 -0.008 0.000 0.197 98 D C 1.788 178.133 176.300 0.075 0.000 0.984 98 D CA 1.369 55.436 54.000 0.112 0.000 0.826 98 D CB -0.250 40.600 40.800 0.083 0.000 0.973 98 D HN 0.185 nan 8.370 nan 0.000 0.460 99 N N -0.117 118.602 118.700 0.031 0.000 2.188 99 N HA -0.091 4.644 4.740 -0.008 0.000 0.184 99 N C 1.275 176.834 175.510 0.081 0.000 1.018 99 N CA 0.815 53.878 53.050 0.021 0.000 0.858 99 N CB -0.098 38.343 38.487 -0.076 0.000 0.989 99 N HN 0.241 nan 8.380 nan 0.000 0.426 100 N N 0.276 119.029 118.700 0.088 0.000 2.258 100 N HA -0.004 4.731 4.740 -0.008 0.000 0.183 100 N C 1.987 177.594 175.510 0.161 0.000 1.029 100 N CA 0.511 53.656 53.050 0.157 0.000 0.857 100 N CB -0.554 38.023 38.487 0.150 0.000 1.008 100 N HN -0.041 nan 8.380 nan 0.000 0.433 101 V N 1.666 121.668 119.914 0.147 0.000 2.273 101 V HA -0.094 4.021 4.120 -0.008 0.000 0.242 101 V C 2.109 178.239 176.094 0.060 0.000 1.035 101 V CA 1.493 63.858 62.300 0.109 0.000 1.013 101 V CB -0.694 31.227 31.823 0.164 0.000 0.652 101 V HN 0.269 nan 8.190 nan 0.000 0.452 102 N N 1.093 119.837 118.700 0.073 0.000 2.166 102 N HA -0.097 4.639 4.740 -0.008 0.000 0.186 102 N C 1.828 177.357 175.510 0.032 0.000 1.019 102 N CA 1.716 54.788 53.050 0.036 0.000 0.856 102 N CB -0.567 37.946 38.487 0.042 0.000 0.993 102 N HN 0.375 nan 8.380 nan 0.000 0.426 103 G N -0.967 107.874 108.800 0.068 0.000 2.446 103 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.217 103 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.217 103 G C 1.489 176.421 174.900 0.052 0.000 1.168 103 G CA 1.555 46.703 45.100 0.081 0.000 0.771 103 G HN 0.399 nan 8.290 nan 0.000 0.551 104 T N 1.014 115.617 114.554 0.082 0.000 2.821 104 T HA -0.092 4.253 4.350 -0.008 0.000 0.267 104 T C 2.240 176.852 174.700 -0.145 0.000 1.046 104 T CA 1.094 63.173 62.100 -0.035 0.000 1.139 104 T CB -0.193 68.688 68.868 0.022 0.000 0.871 104 T HN 0.141 nan 8.240 nan 0.000 0.454 105 L N 1.387 122.547 121.223 -0.105 0.000 2.046 105 L HA -0.039 4.296 4.340 -0.008 0.000 0.208 105 L C 2.429 179.233 176.870 -0.109 0.000 1.077 105 L CA 1.674 56.436 54.840 -0.130 0.000 0.747 105 L CB -0.368 41.635 42.059 -0.093 0.000 0.896 105 L HN 0.002 nan 8.230 nan 0.000 0.432 106 R N -0.654 119.806 120.500 -0.068 0.000 2.075 106 R HA -0.114 4.222 4.340 -0.008 0.000 0.232 106 R C 2.192 178.458 176.300 -0.057 0.000 1.126 106 R CA 1.554 57.626 56.100 -0.048 0.000 0.963 106 R CB -1.156 29.132 30.300 -0.019 0.000 0.858 106 R HN 0.367 nan 8.270 nan 0.000 0.435 107 L N 2.035 123.209 121.223 -0.082 0.000 1.994 107 L HA -0.117 4.218 4.340 -0.008 0.000 0.208 107 L C 2.299 179.120 176.870 -0.082 0.000 1.071 107 L CA 1.592 56.382 54.840 -0.083 0.000 0.745 107 L CB -0.563 41.396 42.059 -0.166 0.000 0.892 107 L HN 0.198 nan 8.230 nan 0.000 0.431 108 I N -3.881 116.585 120.570 -0.173 0.000 2.493 108 I HA -0.127 4.039 4.170 -0.008 0.000 0.254 108 I C 2.099 178.174 176.117 -0.069 0.000 1.160 108 I CA 1.271 62.475 61.300 -0.160 0.000 1.445 108 I CB -0.768 36.983 38.000 -0.414 0.000 1.086 108 I HN 0.123 nan 8.210 nan 0.000 0.433 109 S N 1.754 117.399 115.700 -0.091 0.000 2.383 109 S HA 0.001 4.466 4.470 -0.008 0.000 0.227 109 S C 2.332 176.930 174.600 -0.005 0.000 1.026 109 S CA 1.320 59.486 58.200 -0.057 0.000 0.981 109 S CB -0.303 62.860 63.200 -0.061 0.000 0.818 109 S HN 0.688 nan 8.310 nan 0.000 0.472 110 A N 1.565 124.385 122.820 -0.001 0.000 1.898 110 A HA -0.021 4.294 4.320 -0.008 0.000 0.216 110 A C 2.131 179.728 177.584 0.021 0.000 1.181 110 A CA 1.287 53.333 52.037 0.016 0.000 0.620 110 A CB -0.597 18.409 19.000 0.011 0.000 0.819 110 A HN 0.446 nan 8.150 nan 0.000 0.442 111 M N -1.079 118.551 119.600 0.050 0.000 2.080 111 M HA -0.174 4.301 4.480 -0.008 0.000 0.260 111 M C 2.396 178.767 176.300 0.117 0.000 1.068 111 M CA 1.349 56.690 55.300 0.068 0.000 1.109 111 M CB -0.331 32.375 32.600 0.176 0.000 1.342 111 M HN 0.275 nan 8.290 nan 0.000 0.405 112 R N 0.152 120.774 120.500 0.203 0.000 2.091 112 R HA -0.086 4.249 4.340 -0.008 0.000 0.238 112 R C 2.246 178.604 176.300 0.096 0.000 1.136 112 R CA 1.736 57.955 56.100 0.198 0.000 0.959 112 R CB -1.095 29.267 30.300 0.103 0.000 0.856 112 R HN 0.433 nan 8.270 nan 0.000 0.437 113 A N 0.927 123.785 122.820 0.064 0.000 1.940 113 A HA -0.064 4.252 4.320 -0.008 0.000 0.219 113 A C 2.086 179.713 177.584 0.072 0.000 1.176 113 A CA 1.846 53.925 52.037 0.070 0.000 0.631 113 A CB -0.329 18.716 19.000 0.075 0.000 0.814 113 A HN 0.357 nan 8.150 nan 0.000 0.446 114 A N -1.161 121.624 122.820 -0.058 0.000 2.275 114 A HA 0.267 4.583 4.320 -0.008 0.000 0.212 114 A C 0.611 178.063 177.584 -0.219 0.000 1.201 114 A CA 0.448 52.266 52.037 -0.366 0.000 0.843 114 A CB -0.321 18.270 19.000 -0.681 0.000 0.873 114 A HN 0.559 nan 8.150 nan 0.000 0.492 115 N N -0.942 117.718 118.700 -0.067 0.000 2.776 115 N HA -0.125 4.610 4.740 -0.008 0.000 0.249 115 N C -0.418 175.013 175.510 -0.131 0.000 1.111 115 N CA 0.993 54.014 53.050 -0.049 0.000 0.711 115 N CB -1.922 36.557 38.487 -0.013 0.000 1.065 115 N HN 0.270 nan 8.380 nan 0.000 0.556 116 V N 0.912 120.716 119.914 -0.183 0.000 2.407 116 V HA 0.251 4.367 4.120 -0.008 0.000 0.278 116 V C 1.243 176.956 176.094 -0.635 0.000 1.037 116 V CA -0.180 61.945 62.300 -0.292 0.000 0.900 116 V CB 1.658 33.353 31.823 -0.214 0.000 0.983 116 V HN 0.327 nan 8.190 nan 0.000 0.459 117 K N 1.894 121.832 120.400 -0.770 0.000 2.536 117 K HA 0.392 4.707 4.320 -0.008 0.000 0.203 117 K C -0.167 175.883 176.600 -0.917 0.000 1.063 117 K CA -0.457 54.965 56.287 -1.442 0.000 1.063 117 K CB 0.477 32.367 32.500 -1.016 0.000 0.843 117 K HN 0.464 nan 8.250 nan 0.000 0.521 118 N N 1.345 119.740 118.700 -0.508 0.000 2.399 118 N HA 0.374 5.109 4.740 -0.008 0.000 0.280 118 N C -1.920 173.592 175.510 0.003 0.000 1.008 118 N CA -0.350 52.601 53.050 -0.166 0.000 0.894 118 N CB 1.424 39.847 38.487 -0.107 0.000 1.273 118 N HN 0.110 nan 8.380 nan 0.000 0.486 119 F N 1.892 121.820 119.950 -0.037 0.000 2.601 119 F HA 0.607 5.130 4.527 -0.008 0.000 0.309 119 F C -1.219 174.643 175.800 0.103 0.000 1.089 119 F CA -0.817 57.216 58.000 0.056 0.000 0.940 119 F CB 1.509 40.631 39.000 0.204 0.000 1.273 119 F HN 0.268 nan 8.300 nan 0.000 0.450 120 I N 5.750 126.075 120.570 -0.408 0.000 2.447 120 I HA 0.290 4.456 4.170 -0.008 0.000 0.287 120 I C -1.582 174.279 176.117 -0.426 0.000 1.023 120 I CA -0.772 60.369 61.300 -0.265 0.000 1.083 120 I CB 1.865 39.738 38.000 -0.212 0.000 1.245 120 I HN 0.408 nan 8.210 nan 0.000 0.434 121 F N 5.010 124.791 119.950 -0.282 0.000 2.469 121 F HA 0.440 4.963 4.527 -0.008 0.000 0.332 121 F C 0.246 175.915 175.800 -0.218 0.000 1.103 121 F CA -0.734 57.138 58.000 -0.213 0.000 0.979 121 F CB 1.830 40.904 39.000 0.124 0.000 1.137 121 F HN 0.279 nan 8.300 nan 0.000 0.463 122 S N 4.327 119.430 115.700 -0.995 0.000 2.503 122 S HA 0.189 4.655 4.470 -0.008 0.000 0.317 122 S C 0.221 173.881 174.600 -1.566 0.000 1.162 122 S CA -0.104 57.451 58.200 -1.074 0.000 1.124 122 S CB -0.057 62.775 63.200 -0.613 0.000 1.207 122 S HN 0.697 nan 8.310 nan 0.000 0.538 123 S N 2.555 117.526 115.700 -1.215 0.000 2.677 123 S HA 0.791 5.256 4.470 -0.008 0.000 0.290 123 S C -0.082 174.137 174.600 -0.634 0.000 1.124 123 S CA -0.547 57.179 58.200 -0.790 0.000 1.017 123 S CB 1.441 64.436 63.200 -0.342 0.000 1.215 123 S HN 0.572 nan 8.310 nan 0.000 0.524 124 S N -1.222 114.258 115.700 -0.367 0.000 2.550 124 S HA 0.610 5.075 4.470 -0.008 0.000 0.270 124 S C 0.261 174.712 174.600 -0.247 0.000 1.145 124 S CA 0.015 58.063 58.200 -0.254 0.000 0.852 124 S CB 0.995 64.080 63.200 -0.191 0.000 1.119 124 S HN 1.086 nan 8.310 nan 0.000 0.465 125 A N 2.163 124.804 122.820 -0.299 0.000 2.172 125 A HA 0.059 4.374 4.320 -0.008 0.000 0.216 125 A C 2.005 179.539 177.584 -0.084 0.000 1.154 125 A CA 2.060 53.960 52.037 -0.229 0.000 0.701 125 A CB -1.192 17.376 19.000 -0.719 0.000 0.789 125 A HN 0.927 nan 8.150 nan 0.000 0.465 126 T N -0.141 114.338 114.554 -0.125 0.000 2.849 126 T HA -0.152 4.194 4.350 -0.008 0.000 0.270 126 T C 1.830 176.423 174.700 -0.178 0.000 1.066 126 T CA 2.100 64.133 62.100 -0.113 0.000 1.130 126 T CB -0.785 68.028 68.868 -0.090 0.000 0.864 126 T HN 0.768 nan 8.240 nan 0.000 0.481 127 V N -1.177 118.576 119.914 -0.270 0.000 2.720 127 V HA -0.080 4.035 4.120 -0.008 0.000 0.256 127 V C 1.918 177.776 176.094 -0.394 0.000 1.082 127 V CA 1.363 63.462 62.300 -0.335 0.000 1.101 127 V CB -1.429 30.171 31.823 -0.371 0.000 0.693 127 V HN 0.562 nan 8.190 nan 0.000 0.479 128 Y N 2.372 122.506 120.300 -0.278 0.000 2.509 128 Y HA 0.435 4.980 4.550 -0.009 0.000 0.293 128 Y C 2.065 177.764 175.900 -0.335 0.000 1.133 128 Y CA 0.622 58.490 58.100 -0.387 0.000 1.283 128 Y CB -0.770 37.151 38.460 -0.898 0.000 1.001 128 Y HN 0.593 nan 8.280 nan 0.000 0.555 129 G N 0.526 109.238 108.800 -0.147 0.000 2.569 129 G HA2 -0.383 3.572 3.960 -0.008 0.000 0.259 129 G HA3 -0.383 3.572 3.960 -0.008 0.000 0.259 129 G C -0.474 174.362 174.900 -0.107 0.000 1.263 129 G CA 0.060 45.093 45.100 -0.112 0.000 0.928 129 G HN 0.338 nan 8.290 nan 0.000 0.572 130 D N 0.766 121.128 120.400 -0.064 0.000 2.608 130 D HA 0.427 5.063 4.640 -0.008 0.000 0.224 130 D C 0.519 176.799 176.300 -0.033 0.000 1.123 130 D CA 0.039 54.021 54.000 -0.029 0.000 1.030 130 D CB 0.042 40.835 40.800 -0.011 0.000 1.093 130 D HN 0.574 nan 8.370 nan 0.000 0.497 131 Q N 3.298 123.077 119.800 -0.035 0.000 2.360 131 Q HA 0.335 4.671 4.340 -0.008 0.000 0.254 131 Q C -1.915 174.138 176.000 0.088 0.000 0.975 131 Q CA -1.739 54.042 55.803 -0.037 0.000 0.912 131 Q CB 1.715 30.340 28.738 -0.189 0.000 1.212 131 Q HN 0.146 nan 8.270 nan 0.000 0.452 132 P HA -0.084 nan 4.420 nan 0.000 0.219 132 P C -0.714 176.607 177.300 0.035 0.000 1.150 132 P CA 0.867 63.985 63.100 0.031 0.000 0.814 132 P CB 0.302 31.999 31.700 -0.005 0.000 0.787 133 K N 1.720 122.124 120.400 0.006 0.000 2.338 133 K HA 0.289 4.605 4.320 -0.008 0.000 0.290 133 K C 0.539 177.278 176.600 0.231 0.000 1.069 133 K CA -0.044 56.268 56.287 0.042 0.000 0.941 133 K CB 0.105 32.512 32.500 -0.156 0.000 1.023 133 K HN 0.250 nan 8.250 nan 0.000 0.477 134 I N 0.679 121.263 120.570 0.023 0.000 2.608 134 I HA 0.559 4.724 4.170 -0.008 0.000 0.295 134 I C -2.474 173.438 176.117 -0.340 0.000 1.049 134 I CA -2.724 58.410 61.300 -0.278 0.000 1.063 134 I CB 1.988 39.581 38.000 -0.678 0.000 1.248 134 I HN 0.362 nan 8.210 nan 0.000 0.424 135 P HA 0.224 nan 4.420 nan 0.000 0.274 135 P C -1.432 175.713 177.300 -0.259 0.000 1.256 135 P CA 0.041 62.746 63.100 -0.657 0.000 0.795 135 P CB 0.396 31.818 31.700 -0.463 0.000 1.038 136 Y N -0.588 119.446 120.300 -0.442 0.000 2.335 136 Y HA 0.281 4.827 4.550 -0.007 0.000 0.331 136 Y C 0.693 176.085 175.900 -0.845 0.000 1.094 136 Y CA -0.908 56.751 58.100 -0.735 0.000 1.253 136 Y CB 0.475 38.434 38.460 -0.836 0.000 1.203 136 Y HN -0.032 nan 8.280 nan 0.000 0.508 137 V N 3.677 122.845 119.914 -1.243 0.000 2.628 137 V HA 0.233 4.349 4.120 -0.008 0.000 0.306 137 V C 0.563 176.435 176.094 -0.370 0.000 1.045 137 V CA -0.999 60.857 62.300 -0.740 0.000 0.905 137 V CB 1.894 33.239 31.823 -0.797 0.000 0.997 137 V HN 0.659 nan 8.190 nan 0.000 0.436 138 E N 1.460 121.641 120.200 -0.032 0.000 2.267 138 E HA -0.166 4.179 4.350 -0.008 0.000 0.197 138 E C 1.970 178.625 176.600 0.092 0.000 0.998 138 E CA 1.412 57.881 56.400 0.115 0.000 0.830 138 E CB -0.067 29.665 29.700 0.052 0.000 0.751 138 E HN 0.857 nan 8.360 nan 0.000 0.491 139 S N -0.132 115.596 115.700 0.047 0.000 2.562 139 S HA 0.021 4.486 4.470 -0.008 0.000 0.221 139 S C 0.409 175.172 174.600 0.271 0.000 0.975 139 S CA -0.231 58.039 58.200 0.117 0.000 0.918 139 S CB -0.099 63.160 63.200 0.099 0.000 0.772 139 S HN -0.053 nan 8.310 nan 0.000 0.531 140 F N 3.784 123.797 119.950 0.106 0.000 2.429 140 F HA 0.486 5.010 4.527 -0.006 0.000 0.348 140 F C -1.994 173.851 175.800 0.076 0.000 1.109 140 F CA -3.306 54.744 58.000 0.084 0.000 1.232 140 F CB -0.383 38.675 39.000 0.098 0.000 1.157 140 F HN 0.048 nan 8.300 nan 0.000 0.564 141 P HA 0.131 nan 4.420 nan 0.000 0.271 141 P C -0.253 177.082 177.300 0.058 0.000 1.218 141 P CA -0.303 62.841 63.100 0.074 0.000 0.780 141 P CB 0.251 31.957 31.700 0.009 0.000 0.901 142 T N -0.720 113.818 114.554 -0.027 0.000 2.748 142 T HA 0.498 4.843 4.350 -0.008 0.000 0.304 142 T C 0.788 175.441 174.700 -0.077 0.000 1.041 142 T CA -0.200 61.839 62.100 -0.101 0.000 1.033 142 T CB 0.518 69.289 68.868 -0.161 0.000 0.995 142 T HN 0.519 nan 8.240 nan 0.000 0.536 143 G N -0.429 108.312 108.800 -0.100 0.000 3.122 143 G HA2 0.593 4.549 3.960 -0.008 0.000 0.180 143 G HA3 0.593 4.549 3.960 -0.008 0.000 0.180 143 G C -0.994 173.859 174.900 -0.079 0.000 1.279 143 G CA -0.849 44.202 45.100 -0.081 0.000 0.987 143 G HN 0.804 nan 8.290 nan 0.000 0.589 144 T N 2.592 117.107 114.554 -0.065 0.000 2.842 144 T HA 0.527 4.872 4.350 -0.008 0.000 0.308 144 T C -2.599 172.073 174.700 -0.048 0.000 1.041 144 T CA -0.651 61.419 62.100 -0.051 0.000 0.964 144 T CB 1.693 70.540 68.868 -0.034 0.000 0.972 144 T HN 0.160 nan 8.240 nan 0.000 0.460 145 P HA 0.210 nan 4.420 nan 0.000 0.269 145 P C 0.522 177.812 177.300 -0.017 0.000 1.209 145 P CA -0.316 62.756 63.100 -0.047 0.000 0.776 145 P CB 0.645 32.303 31.700 -0.070 0.000 0.876 146 Q N 0.012 119.810 119.800 -0.005 0.000 2.320 146 Q HA 0.121 4.456 4.340 -0.008 0.000 0.201 146 Q C 0.223 176.232 176.000 0.015 0.000 0.910 146 Q CA 0.338 56.147 55.803 0.009 0.000 0.946 146 Q CB -0.232 28.514 28.738 0.013 0.000 1.062 146 Q HN 0.578 nan 8.270 nan 0.000 0.503 147 S N -2.566 113.144 115.700 0.016 0.000 2.599 147 S HA 0.568 5.033 4.470 -0.008 0.000 0.287 147 S C -2.319 172.277 174.600 -0.006 0.000 1.105 147 S CA -1.413 56.791 58.200 0.007 0.000 0.899 147 S CB 2.349 65.562 63.200 0.021 0.000 1.100 147 S HN -0.256 nan 8.310 nan 0.000 0.482 148 P HA -0.090 nan 4.420 nan 0.000 0.217 148 P C 1.151 178.325 177.300 -0.210 0.000 1.150 148 P CA 1.022 64.028 63.100 -0.156 0.000 0.832 148 P CB -0.215 31.337 31.700 -0.246 0.000 0.787 149 Y N 0.997 121.157 120.300 -0.234 0.000 2.097 149 Y HA -0.157 4.389 4.550 -0.007 0.000 0.282 149 Y C 2.469 178.354 175.900 -0.026 0.000 1.152 149 Y CA 2.210 60.264 58.100 -0.076 0.000 1.136 149 Y CB -1.286 37.129 38.460 -0.075 0.000 0.975 149 Y HN -0.110 nan 8.280 nan 0.000 0.498 150 G N 0.272 108.944 108.800 -0.213 0.000 2.440 150 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.218 150 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.218 150 G C 1.732 176.511 174.900 -0.202 0.000 1.154 150 G CA 1.049 45.973 45.100 -0.293 0.000 0.767 150 G HN 0.410 nan 8.290 nan 0.000 0.552 151 K N 0.797 121.148 120.400 -0.081 0.000 2.057 151 K HA -0.110 4.206 4.320 -0.008 0.000 0.207 151 K C 3.038 179.667 176.600 0.048 0.000 1.049 151 K CA 1.516 57.814 56.287 0.018 0.000 0.931 151 K CB -0.210 32.384 32.500 0.158 0.000 0.714 151 K HN 0.478 nan 8.250 nan 0.000 0.440 152 S N 1.187 116.888 115.700 0.002 0.000 2.400 152 S HA -0.129 4.336 4.470 -0.008 0.000 0.232 152 S C 1.820 176.434 174.600 0.024 0.000 1.025 152 S CA 0.967 59.201 58.200 0.057 0.000 0.993 152 S CB -0.080 63.108 63.200 -0.020 0.000 0.808 152 S HN 0.108 nan 8.310 nan 0.000 0.478 153 K N 0.898 121.239 120.400 -0.097 0.000 2.062 153 K HA 0.155 4.470 4.320 -0.008 0.000 0.205 153 K C 2.114 178.730 176.600 0.026 0.000 1.051 153 K CA 0.839 57.119 56.287 -0.012 0.000 0.941 153 K CB -0.971 31.395 32.500 -0.224 0.000 0.719 153 K HN 0.431 nan 8.250 nan 0.000 0.440 154 L N 1.134 122.324 121.223 -0.055 0.000 2.056 154 L HA -0.039 4.296 4.340 -0.008 0.000 0.207 154 L C 2.170 179.016 176.870 -0.041 0.000 1.078 154 L CA 1.464 56.267 54.840 -0.062 0.000 0.749 154 L CB -0.410 41.597 42.059 -0.086 0.000 0.901 154 L HN 0.103 nan 8.230 nan 0.000 0.433 155 M N -1.806 117.787 119.600 -0.012 0.000 2.108 155 M HA -0.218 4.257 4.480 -0.008 0.000 0.261 155 M C 2.087 178.348 176.300 -0.066 0.000 1.066 155 M CA 1.752 57.040 55.300 -0.020 0.000 1.107 155 M CB -0.433 32.189 32.600 0.036 0.000 1.356 155 M HN 0.153 nan 8.290 nan 0.000 0.406 156 V N 0.329 120.200 119.914 -0.072 0.000 2.343 156 V HA -0.254 3.861 4.120 -0.008 0.000 0.247 156 V C 2.103 178.041 176.094 -0.259 0.000 1.051 156 V CA 1.857 64.022 62.300 -0.225 0.000 1.036 156 V CB -0.787 30.805 31.823 -0.384 0.000 0.654 156 V HN 0.481 nan 8.190 nan 0.000 0.451 157 E N -0.247 119.883 120.200 -0.117 0.000 2.085 157 E HA -0.289 4.056 4.350 -0.008 0.000 0.194 157 E C 2.347 178.882 176.600 -0.108 0.000 0.994 157 E CA 1.519 57.878 56.400 -0.069 0.000 0.801 157 E CB -0.148 29.544 29.700 -0.013 0.000 0.743 157 E HN 0.689 nan 8.360 nan 0.000 0.453 158 Q N 0.248 119.984 119.800 -0.107 0.000 2.079 158 Q HA -0.127 4.208 4.340 -0.008 0.000 0.200 158 Q C 2.310 178.227 176.000 -0.138 0.000 0.974 158 Q CA 1.015 56.752 55.803 -0.109 0.000 0.840 158 Q CB -0.067 28.615 28.738 -0.092 0.000 0.898 158 Q HN 0.323 nan 8.270 nan 0.000 0.430 159 I N 0.583 121.057 120.570 -0.160 0.000 2.226 159 I HA -0.294 3.871 4.170 -0.008 0.000 0.245 159 I C 2.127 178.097 176.117 -0.246 0.000 1.100 159 I CA 1.043 62.227 61.300 -0.194 0.000 1.374 159 I CB -0.174 37.705 38.000 -0.201 0.000 1.057 159 I HN 0.210 nan 8.210 nan 0.000 0.413 160 L N -0.113 120.955 121.223 -0.259 0.000 2.083 160 L HA -0.199 4.137 4.340 -0.008 0.000 0.209 160 L C 2.600 179.338 176.870 -0.220 0.000 1.083 160 L CA 1.494 56.168 54.840 -0.278 0.000 0.752 160 L CB -0.826 41.107 42.059 -0.210 0.000 0.899 160 L HN 0.260 nan 8.230 nan 0.000 0.433 161 T N -1.109 113.346 114.554 -0.164 0.000 2.746 161 T HA -0.168 4.177 4.350 -0.008 0.000 0.267 161 T C 1.432 176.037 174.700 -0.157 0.000 1.039 161 T CA 1.392 63.410 62.100 -0.137 0.000 1.142 161 T CB -0.203 68.600 68.868 -0.108 0.000 0.866 161 T HN 0.299 nan 8.240 nan 0.000 0.444 162 D N 0.898 121.197 120.400 -0.169 0.000 2.144 162 D HA -0.019 4.616 4.640 -0.008 0.000 0.200 162 D C 2.041 178.209 176.300 -0.219 0.000 0.978 162 D CA 0.460 54.359 54.000 -0.168 0.000 0.833 162 D CB -0.404 40.303 40.800 -0.156 0.000 0.961 162 D HN 0.198 nan 8.370 nan 0.000 0.470 163 L N 0.938 121.983 121.223 -0.298 0.000 2.046 163 L HA -0.157 4.178 4.340 -0.008 0.000 0.208 163 L C 2.100 178.708 176.870 -0.438 0.000 1.077 163 L CA 1.737 56.318 54.840 -0.431 0.000 0.747 163 L CB -0.592 41.084 42.059 -0.638 0.000 0.896 163 L HN -0.089 nan 8.230 nan 0.000 0.432 164 Q N 0.143 119.742 119.800 -0.334 0.000 2.124 164 Q HA -0.284 4.052 4.340 -0.008 0.000 0.202 164 Q C 2.327 178.242 176.000 -0.142 0.000 0.977 164 Q CA 2.005 57.684 55.803 -0.207 0.000 0.850 164 Q CB -0.139 28.539 28.738 -0.099 0.000 0.901 164 Q HN 0.645 nan 8.270 nan 0.000 0.429 165 K N -0.436 119.880 120.400 -0.141 0.000 2.097 165 K HA -0.106 4.209 4.320 -0.008 0.000 0.206 165 K C 1.831 178.370 176.600 -0.101 0.000 1.049 165 K CA 1.234 57.460 56.287 -0.102 0.000 0.933 165 K CB -0.090 32.352 32.500 -0.097 0.000 0.717 165 K HN 0.175 nan 8.250 nan 0.000 0.442 166 A N 0.049 122.783 122.820 -0.143 0.000 2.016 166 A HA -0.012 4.303 4.320 -0.008 0.000 0.217 166 A C 0.617 178.128 177.584 -0.121 0.000 1.162 166 A CA 0.768 52.726 52.037 -0.132 0.000 0.662 166 A CB 0.224 19.125 19.000 -0.164 0.000 0.812 166 A HN 0.279 nan 8.150 nan 0.000 0.450 167 Q N -0.656 119.051 119.800 -0.155 0.000 3.064 167 Q HA 0.194 4.530 4.340 -0.008 0.000 0.258 167 Q C -2.391 173.631 176.000 0.037 0.000 0.972 167 Q CA -1.616 54.143 55.803 -0.072 0.000 0.761 167 Q CB 1.415 30.025 28.738 -0.214 0.000 1.281 167 Q HN 0.368 nan 8.270 nan 0.000 0.455 168 P HA -0.141 nan 4.420 nan 0.000 0.231 168 P C 0.408 177.776 177.300 0.114 0.000 1.158 168 P CA 1.015 64.149 63.100 0.057 0.000 0.763 168 P CB 0.318 32.031 31.700 0.021 0.000 0.805 169 D N -2.768 117.734 120.400 0.169 0.000 2.349 169 D HA -0.090 4.545 4.640 -0.008 0.000 0.215 169 D C 0.344 176.756 176.300 0.187 0.000 1.016 169 D CA -0.171 53.918 54.000 0.149 0.000 0.870 169 D CB -0.854 40.010 40.800 0.106 0.000 0.917 169 D HN 0.074 nan 8.370 nan 0.000 0.524 170 W N 1.431 122.725 121.300 -0.010 0.000 2.170 170 W HA 0.366 5.022 4.660 -0.007 0.000 0.336 170 W C 0.714 177.244 176.519 0.018 0.000 1.283 170 W CA -0.505 56.839 57.345 -0.002 0.000 1.224 170 W CB 0.885 30.323 29.460 -0.036 0.000 1.132 170 W HN -0.240 nan 8.180 nan 0.000 0.571 171 S N 4.368 120.188 115.700 0.201 0.000 2.530 171 S HA 0.682 5.147 4.470 -0.008 0.000 0.322 171 S C -0.967 173.799 174.600 0.276 0.000 1.085 171 S CA -0.588 57.749 58.200 0.229 0.000 1.096 171 S CB -0.318 63.017 63.200 0.225 0.000 0.988 171 S HN 0.324 nan 8.310 nan 0.000 0.466 172 I N 4.005 124.713 120.570 0.230 0.000 2.447 172 I HA 0.526 4.691 4.170 -0.008 0.000 0.287 172 I C -0.030 176.237 176.117 0.250 0.000 1.023 172 I CA -0.853 60.631 61.300 0.307 0.000 1.083 172 I CB 1.894 40.058 38.000 0.274 0.000 1.245 172 I HN 0.719 nan 8.210 nan 0.000 0.434 173 A N 7.798 130.793 122.820 0.290 0.000 2.276 173 A HA 0.756 5.072 4.320 -0.008 0.000 0.316 173 A C -0.605 177.099 177.584 0.200 0.000 1.229 173 A CA -0.446 51.743 52.037 0.253 0.000 0.851 173 A CB 0.539 19.661 19.000 0.203 0.000 1.165 173 A HN 0.721 nan 8.150 nan 0.000 0.513 174 L N 4.056 125.374 121.223 0.158 0.000 2.283 174 L HA 0.324 4.659 4.340 -0.008 0.000 0.281 174 L C -0.841 176.069 176.870 0.066 0.000 1.033 174 L CA -0.119 54.803 54.840 0.137 0.000 0.848 174 L CB 0.590 42.708 42.059 0.098 0.000 1.226 174 L HN 0.577 nan 8.230 nan 0.000 0.429 175 L N 4.501 125.717 121.223 -0.011 0.000 2.259 175 L HA 0.405 4.741 4.340 -0.008 0.000 0.288 175 L C 0.312 177.142 176.870 -0.067 0.000 1.051 175 L CA -0.400 54.446 54.840 0.009 0.000 0.824 175 L CB 0.614 42.658 42.059 -0.024 0.000 1.206 175 L HN 0.544 nan 8.230 nan 0.000 0.429 176 R N 3.260 123.810 120.500 0.083 0.000 2.220 176 R HA 0.296 4.632 4.340 -0.008 0.000 0.340 176 R C -1.005 175.475 176.300 0.300 0.000 1.076 176 R CA -0.580 55.552 56.100 0.053 0.000 0.920 176 R CB 0.326 30.696 30.300 0.116 0.000 1.062 176 R HN 0.303 nan 8.270 nan 0.000 0.469 177 Y N 2.596 122.945 120.300 0.081 0.000 2.336 177 Y HA 0.120 4.665 4.550 -0.007 0.000 0.331 177 Y C 0.931 176.883 175.900 0.086 0.000 1.211 177 Y CA -1.004 57.204 58.100 0.181 0.000 1.346 177 Y CB 0.067 38.612 38.460 0.141 0.000 1.271 177 Y HN 0.382 nan 8.280 nan 0.000 0.538 178 F N 0.442 120.597 119.950 0.342 0.000 2.491 178 F HA 0.215 4.738 4.527 -0.008 0.000 0.223 178 F C 0.504 176.416 175.800 0.187 0.000 1.222 178 F CA -0.004 58.148 58.000 0.253 0.000 0.954 178 F CB -0.205 38.908 39.000 0.188 0.000 1.085 178 F HN 0.248 nan 8.300 nan 0.000 0.641 179 N N 0.902 119.747 118.700 0.241 0.000 2.706 179 N HA 0.309 5.045 4.740 -0.008 0.000 0.240 179 N C -2.847 172.802 175.510 0.231 0.000 1.039 179 N CA -1.793 51.344 53.050 0.145 0.000 0.888 179 N CB 0.798 39.201 38.487 -0.139 0.000 1.128 179 N HN -0.133 nan 8.380 nan 0.000 0.512 180 P HA 0.083 nan 4.420 nan 0.000 0.271 180 P C -0.317 177.142 177.300 0.264 0.000 1.226 180 P CA -0.183 63.018 63.100 0.167 0.000 0.765 180 P CB 0.825 32.557 31.700 0.052 0.000 0.835 181 V N 0.031 120.058 119.914 0.188 0.000 3.206 181 V HA 0.994 5.110 4.120 -0.008 0.000 0.305 181 V C -0.040 176.028 176.094 -0.044 0.000 1.257 181 V CA -0.306 62.098 62.300 0.173 0.000 1.057 181 V CB 1.391 33.312 31.823 0.163 0.000 1.075 181 V HN 0.924 nan 8.190 nan 0.000 0.443 182 G N -0.333 108.424 108.800 -0.072 0.000 2.566 182 G HA2 0.565 4.520 3.960 -0.008 0.000 0.599 182 G HA3 0.565 4.520 3.960 -0.008 0.000 0.599 182 G C -0.429 174.375 174.900 -0.160 0.000 1.292 182 G CA -0.134 44.747 45.100 -0.364 0.000 0.922 182 G HN 2.830 nan 8.290 nan 0.000 0.514 183 A N -1.142 121.613 122.820 -0.107 0.000 2.610 183 A HA 0.747 5.063 4.320 -0.008 0.000 0.291 183 A C -0.318 177.459 177.584 0.323 0.000 1.086 183 A CA 0.189 52.294 52.037 0.114 0.000 0.677 183 A CB 1.139 20.210 19.000 0.118 0.000 1.278 183 A HN 1.924 nan 8.150 nan 0.000 0.414 184 H N 1.744 121.044 119.070 0.383 0.000 2.972 184 H HA 0.093 4.644 4.556 -0.008 0.000 0.343 184 H C -1.411 174.063 175.328 0.244 0.000 1.054 184 H CA -0.148 56.077 56.048 0.294 0.000 1.412 184 H CB 1.296 31.141 29.762 0.139 0.000 1.385 184 H HN 0.333 nan 8.280 nan 0.000 0.600 185 P HA -0.167 nan 4.420 nan 0.000 0.223 185 P C 1.351 178.841 177.300 0.317 0.000 1.144 185 P CA 1.480 64.639 63.100 0.099 0.000 0.783 185 P CB 0.036 31.688 31.700 -0.080 0.000 0.771 186 S N -1.010 115.003 115.700 0.521 0.000 2.447 186 S HA 0.068 4.533 4.470 -0.008 0.000 0.233 186 S C 1.864 176.666 174.600 0.337 0.000 1.006 186 S CA 0.994 59.453 58.200 0.431 0.000 0.957 186 S CB -1.627 61.803 63.200 0.382 0.000 0.773 186 S HN 0.322 nan 8.310 nan 0.000 0.507 187 G N 0.965 109.972 108.800 0.346 0.000 2.162 187 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.260 187 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.260 187 G C 0.274 175.344 174.900 0.284 0.000 0.976 187 G CA 0.453 45.629 45.100 0.125 0.000 0.655 187 G HN 0.566 nan 8.290 nan 0.000 0.533 188 D N -0.486 120.050 120.400 0.226 0.000 2.398 188 D HA 0.338 4.973 4.640 -0.008 0.000 0.210 188 D C 0.962 177.207 176.300 -0.090 0.000 1.094 188 D CA 0.383 54.459 54.000 0.126 0.000 0.839 188 D CB 0.332 41.183 40.800 0.085 0.000 0.963 188 D HN 0.496 nan 8.370 nan 0.000 0.506 189 M N -0.212 119.244 119.600 -0.240 0.000 2.421 189 M HA 0.529 5.004 4.480 -0.008 0.000 0.287 189 M C -0.772 174.940 176.300 -0.979 0.000 1.183 189 M CA -0.432 54.502 55.300 -0.610 0.000 0.916 189 M CB 2.787 35.105 32.600 -0.469 0.000 1.701 189 M HN 0.055 nan 8.290 nan 0.000 0.470 190 G N 1.380 109.285 108.800 -1.492 0.000 2.427 190 G HA2 0.228 4.184 3.960 -0.008 0.000 0.306 190 G HA3 0.228 4.184 3.960 -0.008 0.000 0.306 190 G C -2.033 172.516 174.900 -0.586 0.000 1.280 190 G CA -0.713 43.653 45.100 -1.223 0.000 0.837 190 G HN 0.652 nan 8.290 nan 0.000 0.482 191 E N -0.047 119.863 120.200 -0.483 0.000 2.289 191 E HA 0.374 4.719 4.350 -0.008 0.000 0.278 191 E C -1.151 175.515 176.600 0.110 0.000 1.032 191 E CA -0.245 55.867 56.400 -0.481 0.000 0.854 191 E CB 1.033 30.101 29.700 -1.054 0.000 1.046 191 E HN 0.288 nan 8.360 nan 0.000 0.409 192 D N 6.199 126.706 120.400 0.179 0.000 2.607 192 D HA 0.264 4.900 4.640 -0.008 0.000 0.318 192 D C -2.418 173.968 176.300 0.144 0.000 1.212 192 D CA -1.999 52.167 54.000 0.277 0.000 0.861 192 D CB 0.625 41.705 40.800 0.466 0.000 1.064 192 D HN 0.234 nan 8.370 nan 0.000 0.500 193 P HA 0.143 nan 4.420 nan 0.000 0.271 193 P C -0.477 176.856 177.300 0.054 0.000 1.218 193 P CA -0.282 62.850 63.100 0.053 0.000 0.780 193 P CB 0.770 32.489 31.700 0.030 0.000 0.901 194 Q N 1.110 120.943 119.800 0.054 0.000 2.271 194 Q HA 0.527 4.862 4.340 -0.008 0.000 0.258 194 Q C 0.974 176.997 176.000 0.040 0.000 0.936 194 Q CA 0.112 55.943 55.803 0.046 0.000 0.909 194 Q CB 1.485 30.254 28.738 0.051 0.000 1.253 194 Q HN 0.886 nan 8.270 nan 0.000 0.440 195 G N 2.231 111.048 108.800 0.028 0.000 2.553 195 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.242 195 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.242 195 G C -0.221 174.698 174.900 0.030 0.000 1.277 195 G CA -0.677 44.441 45.100 0.030 0.000 0.910 195 G HN 0.596 nan 8.290 nan 0.000 0.576 196 I N 3.467 124.070 120.570 0.054 0.000 2.587 196 I HA 0.203 4.368 4.170 -0.008 0.000 0.284 196 I C -1.450 174.731 176.117 0.108 0.000 1.134 196 I CA -1.089 60.262 61.300 0.086 0.000 1.410 196 I CB 0.675 38.756 38.000 0.135 0.000 1.392 196 I HN 0.267 nan 8.210 nan 0.000 0.545 197 P HA 0.187 nan 4.420 nan 0.000 0.276 197 P C -0.533 176.891 177.300 0.206 0.000 1.230 197 P CA -0.228 62.948 63.100 0.127 0.000 0.776 197 P CB 0.726 32.475 31.700 0.081 0.000 0.888 198 N N 0.999 119.786 118.700 0.146 0.000 2.395 198 N HA -0.022 4.713 4.740 -0.008 0.000 0.175 198 N C 0.176 175.780 175.510 0.157 0.000 1.029 198 N CA 0.284 53.422 53.050 0.148 0.000 0.897 198 N CB -0.169 38.373 38.487 0.092 0.000 0.991 198 N HN 0.472 nan 8.380 nan 0.000 0.441 199 N N 0.324 119.109 118.700 0.140 0.000 2.493 199 N HA 0.121 4.857 4.740 -0.008 0.000 0.275 199 N C 0.608 176.199 175.510 0.134 0.000 1.186 199 N CA -0.577 52.560 53.050 0.144 0.000 0.978 199 N CB 1.338 39.910 38.487 0.142 0.000 1.184 199 N HN -0.043 nan 8.380 nan 0.000 0.487 200 L N 1.658 122.952 121.223 0.117 0.000 1.970 200 L HA -0.137 4.198 4.340 -0.008 0.000 0.212 200 L C 2.020 178.893 176.870 0.004 0.000 1.071 200 L CA 1.813 56.675 54.840 0.037 0.000 0.751 200 L CB -0.563 41.523 42.059 0.045 0.000 0.889 200 L HN 0.724 nan 8.230 nan 0.000 0.432 201 M N -0.088 119.522 119.600 0.015 0.000 2.082 201 M HA -0.132 4.344 4.480 -0.008 0.000 0.258 201 M C -0.787 175.492 176.300 -0.036 0.000 1.071 201 M CA 2.467 57.757 55.300 -0.016 0.000 1.103 201 M CB -1.309 31.319 32.600 0.046 0.000 1.307 201 M HN 0.175 nan 8.290 nan 0.000 0.409 202 P HA -0.180 nan 4.420 nan 0.000 0.218 202 P C 1.307 178.579 177.300 -0.048 0.000 1.149 202 P CA 1.461 64.560 63.100 -0.002 0.000 0.817 202 P CB -0.469 31.236 31.700 0.009 0.000 0.785 203 Y N 0.765 121.008 120.300 -0.094 0.000 2.145 203 Y HA -0.156 4.389 4.550 -0.008 0.000 0.286 203 Y C 2.483 178.270 175.900 -0.187 0.000 1.145 203 Y CA 1.400 59.437 58.100 -0.107 0.000 1.148 203 Y CB -1.001 37.404 38.460 -0.091 0.000 0.981 203 Y HN -0.247 nan 8.280 nan 0.000 0.507 204 I N -0.357 120.169 120.570 -0.074 0.000 2.163 204 I HA -0.387 3.779 4.170 -0.008 0.000 0.243 204 I C 2.601 178.354 176.117 -0.606 0.000 1.085 204 I CA 1.329 62.424 61.300 -0.342 0.000 1.347 204 I CB -0.697 36.981 38.000 -0.536 0.000 1.044 204 I HN 0.323 nan 8.210 nan 0.000 0.408 205 A N -0.024 122.430 122.820 -0.610 0.000 1.940 205 A HA -0.263 4.053 4.320 -0.008 0.000 0.219 205 A C 2.216 179.752 177.584 -0.080 0.000 1.176 205 A CA 1.584 53.427 52.037 -0.323 0.000 0.631 205 A CB -0.567 18.453 19.000 0.032 0.000 0.814 205 A HN 0.510 nan 8.150 nan 0.000 0.446 206 Q N -0.692 119.003 119.800 -0.175 0.000 2.230 206 Q HA -0.045 4.290 4.340 -0.008 0.000 0.202 206 Q C 2.052 177.949 176.000 -0.171 0.000 0.963 206 Q CA 1.206 56.901 55.803 -0.179 0.000 0.866 206 Q CB -0.192 28.374 28.738 -0.287 0.000 0.931 206 Q HN 0.517 nan 8.270 nan 0.000 0.452 207 V N 0.817 120.606 119.914 -0.207 0.000 2.379 207 V HA -0.227 3.889 4.120 -0.008 0.000 0.245 207 V C 2.251 178.313 176.094 -0.053 0.000 1.044 207 V CA 1.800 64.029 62.300 -0.118 0.000 1.036 207 V CB -0.770 31.013 31.823 -0.068 0.000 0.664 207 V HN 0.361 nan 8.190 nan 0.000 0.453 208 A N -0.704 122.081 122.820 -0.058 0.000 1.933 208 A HA -0.169 4.146 4.320 -0.008 0.000 0.218 208 A C 2.349 180.049 177.584 0.195 0.000 1.175 208 A CA 1.932 53.980 52.037 0.017 0.000 0.628 208 A CB -0.667 18.328 19.000 -0.008 0.000 0.814 208 A HN 0.331 nan 8.150 nan 0.000 0.444 209 V N -0.671 119.407 119.914 0.274 0.000 3.305 209 V HA 0.226 4.342 4.120 -0.008 0.000 0.269 209 V C 1.579 177.732 176.094 0.098 0.000 1.157 209 V CA 1.565 64.016 62.300 0.250 0.000 1.157 209 V CB -0.535 31.375 31.823 0.145 0.000 0.772 209 V HN 1.275 nan 8.190 nan 0.000 0.498 210 G N 0.230 109.060 108.800 0.050 0.000 2.141 210 G HA2 -0.349 3.606 3.960 -0.008 0.000 0.242 210 G HA3 -0.349 3.606 3.960 -0.008 0.000 0.242 210 G C 0.913 175.802 174.900 -0.018 0.000 0.982 210 G CA 0.603 45.711 45.100 0.013 0.000 0.662 210 G HN 0.492 nan 8.290 nan 0.000 0.527 211 R N -0.139 120.336 120.500 -0.042 0.000 2.127 211 R HA 0.202 4.537 4.340 -0.008 0.000 0.217 211 R C 1.328 177.581 176.300 -0.078 0.000 1.074 211 R CA 0.823 56.884 56.100 -0.065 0.000 0.991 211 R CB 0.061 30.305 30.300 -0.093 0.000 0.895 211 R HN 0.469 nan 8.270 nan 0.000 0.450 212 R N -0.340 120.098 120.500 -0.103 0.000 2.778 212 R HA 0.135 4.470 4.340 -0.008 0.000 0.277 212 R C -0.331 175.954 176.300 -0.025 0.000 0.977 212 R CA -0.579 55.464 56.100 -0.096 0.000 0.950 212 R CB 1.400 31.546 30.300 -0.257 0.000 1.165 212 R HN -0.014 nan 8.270 nan 0.000 0.474 213 D N 0.411 120.827 120.400 0.027 0.000 2.087 213 D HA -0.064 4.571 4.640 -0.008 0.000 0.201 213 D C -0.088 176.253 176.300 0.068 0.000 0.980 213 D CA 1.352 55.375 54.000 0.038 0.000 0.849 213 D CB 0.354 41.174 40.800 0.034 0.000 1.001 213 D HN 0.267 nan 8.370 nan 0.000 0.452 214 S N -1.265 114.527 115.700 0.152 0.000 2.546 214 S HA 0.457 4.923 4.470 -0.008 0.000 0.274 214 S C -1.589 173.185 174.600 0.291 0.000 1.121 214 S CA -0.938 57.388 58.200 0.208 0.000 0.887 214 S CB 0.869 64.219 63.200 0.250 0.000 1.094 214 S HN 0.257 nan 8.310 nan 0.000 0.474 215 L N 4.719 126.036 121.223 0.157 0.000 2.361 215 L HA 0.740 5.075 4.340 -0.008 0.000 0.278 215 L C 0.150 176.745 176.870 -0.458 0.000 1.113 215 L CA 0.192 54.992 54.840 -0.067 0.000 0.849 215 L CB 0.469 42.465 42.059 -0.106 0.000 1.155 215 L HN 0.721 nan 8.230 nan 0.000 0.452 216 A N 7.030 129.424 122.820 -0.711 0.000 2.302 216 A HA 0.488 4.803 4.320 -0.008 0.000 0.295 216 A C -0.086 176.901 177.584 -0.996 0.000 1.235 216 A CA -0.437 51.004 52.037 -0.992 0.000 0.876 216 A CB -0.298 18.423 19.000 -0.465 0.000 1.133 216 A HN 0.754 nan 8.150 nan 0.000 0.533 217 I N 3.618 123.752 120.570 -0.726 0.000 2.291 217 I HA 0.127 4.292 4.170 -0.008 0.000 0.292 217 I C -0.690 175.366 176.117 -0.100 0.000 1.064 217 I CA -0.339 60.679 61.300 -0.469 0.000 1.269 217 I CB 0.416 38.187 38.000 -0.381 0.000 1.418 217 I HN 0.513 nan 8.210 nan 0.000 0.485 218 F N 5.422 125.385 119.950 0.022 0.000 2.604 218 F HA 0.357 4.879 4.527 -0.007 0.000 0.337 218 F C 1.243 177.167 175.800 0.208 0.000 1.294 218 F CA -0.506 57.553 58.000 0.098 0.000 1.066 218 F CB -1.062 37.984 39.000 0.077 0.000 1.391 218 F HN 0.646 nan 8.300 nan 0.000 0.652 219 G N 3.061 112.053 108.800 0.319 0.000 3.055 219 G HA2 -0.111 3.844 3.960 -0.008 0.000 0.686 219 G HA3 -0.111 3.844 3.960 -0.008 0.000 0.686 219 G C -0.167 174.827 174.900 0.157 0.000 1.087 219 G CA -0.529 44.656 45.100 0.142 0.000 0.779 219 G HN 0.779 nan 8.290 nan 0.000 0.599 220 N N 0.047 118.721 118.700 -0.043 0.000 2.184 220 N HA 0.158 4.894 4.740 -0.008 0.000 0.234 220 N C 0.570 175.986 175.510 -0.156 0.000 1.282 220 N CA 0.668 53.627 53.050 -0.153 0.000 0.877 220 N CB 0.710 38.783 38.487 -0.690 0.000 1.184 220 N HN 0.605 nan 8.380 nan 0.000 0.510 221 D N -0.991 119.302 120.400 -0.177 0.000 2.462 221 D HA 0.066 4.701 4.640 -0.008 0.000 0.221 221 D C -0.415 175.824 176.300 -0.101 0.000 1.173 221 D CA -0.546 53.362 54.000 -0.152 0.000 0.831 221 D CB -0.597 40.104 40.800 -0.166 0.000 1.001 221 D HN 0.084 nan 8.370 nan 0.000 0.499 222 Y N 1.244 121.556 120.300 0.021 0.000 2.357 222 Y HA 0.269 4.814 4.550 -0.008 0.000 0.340 222 Y C -1.402 174.519 175.900 0.036 0.000 1.260 222 Y CA -1.958 56.167 58.100 0.042 0.000 1.425 222 Y CB 0.309 38.809 38.460 0.066 0.000 1.326 222 Y HN -0.111 nan 8.280 nan 0.000 0.580 223 P HA 0.060 nan 4.420 nan 0.000 0.220 223 P C -0.565 176.811 177.300 0.127 0.000 1.778 223 P CA -0.028 63.152 63.100 0.134 0.000 0.912 223 P CB -0.611 31.161 31.700 0.120 0.000 1.861 224 T N -4.263 110.370 114.554 0.130 0.000 2.927 224 T HA 0.263 4.608 4.350 -0.008 0.000 0.286 224 T C 1.219 175.964 174.700 0.075 0.000 1.040 224 T CA -0.782 61.383 62.100 0.107 0.000 1.010 224 T CB 1.979 70.914 68.868 0.112 0.000 1.177 224 T HN 0.055 nan 8.240 nan 0.000 0.546 225 E N 0.408 120.642 120.200 0.057 0.000 2.118 225 E HA -0.240 4.106 4.350 -0.008 0.000 0.195 225 E C 0.880 177.499 176.600 0.032 0.000 0.992 225 E CA 2.033 58.455 56.400 0.036 0.000 0.804 225 E CB -0.127 29.585 29.700 0.020 0.000 0.741 225 E HN 0.797 nan 8.360 nan 0.000 0.458 226 D N -2.196 118.227 120.400 0.039 0.000 2.469 226 D HA 0.154 4.789 4.640 -0.008 0.000 0.215 226 D C 1.142 177.463 176.300 0.034 0.000 1.154 226 D CA 0.497 54.518 54.000 0.034 0.000 0.832 226 D CB 0.572 41.394 40.800 0.036 0.000 1.008 226 D HN 0.300 nan 8.370 nan 0.000 0.506 227 G N 0.217 109.052 108.800 0.060 0.000 2.205 227 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.261 227 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.261 227 G C 0.530 175.529 174.900 0.164 0.000 0.980 227 G CA 0.689 45.833 45.100 0.073 0.000 0.632 227 G HN 0.873 nan 8.290 nan 0.000 0.533 228 T N -1.038 113.616 114.554 0.167 0.000 2.944 228 T HA 0.692 5.038 4.350 -0.008 0.000 0.284 228 T C 0.956 175.759 174.700 0.171 0.000 1.010 228 T CA 0.350 62.585 62.100 0.225 0.000 1.025 228 T CB 1.895 70.866 68.868 0.172 0.000 1.079 228 T HN 1.514 nan 8.240 nan 0.000 0.516 229 G N 0.208 109.077 108.800 0.116 0.000 2.491 229 G HA2 0.473 4.428 3.960 -0.008 0.000 0.238 229 G HA3 0.473 4.428 3.960 -0.008 0.000 0.238 229 G C -0.674 174.221 174.900 -0.009 0.000 1.277 229 G CA -0.528 44.526 45.100 -0.077 0.000 0.851 229 G HN 0.804 nan 8.290 nan 0.000 0.573 230 V N 3.828 123.721 119.914 -0.035 0.000 2.495 230 V HA 0.673 4.788 4.120 -0.008 0.000 0.298 230 V C -0.062 175.977 176.094 -0.092 0.000 1.031 230 V CA -0.796 61.508 62.300 0.007 0.000 0.871 230 V CB 1.544 33.410 31.823 0.071 0.000 0.988 230 V HN 0.804 nan 8.190 nan 0.000 0.432 231 R N 1.700 122.133 120.500 -0.111 0.000 2.831 231 R HA 0.453 4.788 4.340 -0.008 0.000 0.266 231 R C -1.411 174.703 176.300 -0.311 0.000 1.051 231 R CA -0.899 54.975 56.100 -0.377 0.000 0.943 231 R CB 1.626 31.545 30.300 -0.634 0.000 1.228 231 R HN 0.685 nan 8.270 nan 0.000 0.467 232 D N 1.336 121.551 120.400 -0.307 0.000 2.412 232 D HA 0.227 4.863 4.640 -0.008 0.000 0.224 232 D C -0.924 175.238 176.300 -0.229 0.000 1.093 232 D CA -0.219 53.707 54.000 -0.123 0.000 0.850 232 D CB 0.184 41.009 40.800 0.042 0.000 1.046 232 D HN 0.208 nan 8.370 nan 0.000 0.507 233 Y N 2.846 123.200 120.300 0.089 0.000 2.320 233 Y HA 0.406 4.952 4.550 -0.007 0.000 0.334 233 Y C 0.549 176.517 175.900 0.114 0.000 1.055 233 Y CA -0.753 57.410 58.100 0.105 0.000 1.143 233 Y CB 1.467 39.966 38.460 0.065 0.000 1.193 233 Y HN 0.296 nan 8.280 nan 0.000 0.477 234 I N 3.290 124.017 120.570 0.263 0.000 2.498 234 I HA 0.291 4.456 4.170 -0.008 0.000 0.290 234 I C -0.696 175.541 176.117 0.200 0.000 1.032 234 I CA -0.824 60.612 61.300 0.227 0.000 1.073 234 I CB 0.961 39.107 38.000 0.243 0.000 1.251 234 I HN 0.635 nan 8.210 nan 0.000 0.426 235 H N 6.379 125.511 119.070 0.102 0.000 2.964 235 H HA 0.017 4.568 4.556 -0.008 0.000 0.328 235 H C 0.893 176.212 175.328 -0.015 0.000 1.030 235 H CA 0.902 56.980 56.048 0.051 0.000 1.445 235 H CB 1.966 31.747 29.762 0.032 0.000 1.449 235 H HN 0.687 nan 8.280 nan 0.000 0.581 236 V N 6.349 126.208 119.914 -0.091 0.000 2.546 236 V HA -0.275 3.841 4.120 -0.008 0.000 0.254 236 V C 2.081 178.142 176.094 -0.055 0.000 1.076 236 V CA 1.753 63.902 62.300 -0.252 0.000 1.087 236 V CB -0.340 31.046 31.823 -0.728 0.000 0.674 236 V HN 0.702 nan 8.190 nan 0.000 0.470 237 M N -1.079 118.705 119.600 0.306 0.000 2.254 237 M HA -0.058 4.417 4.480 -0.008 0.000 0.265 237 M C 1.908 178.281 176.300 0.121 0.000 1.066 237 M CA 1.457 56.843 55.300 0.143 0.000 1.123 237 M CB -1.189 31.418 32.600 0.010 0.000 1.388 237 M HN 0.374 nan 8.290 nan 0.000 0.425 238 D N 0.508 121.010 120.400 0.170 0.000 2.144 238 D HA -0.099 4.537 4.640 -0.008 0.000 0.200 238 D C 2.055 178.599 176.300 0.408 0.000 0.978 238 D CA 0.854 55.021 54.000 0.278 0.000 0.833 238 D CB -0.080 40.878 40.800 0.263 0.000 0.961 238 D HN 0.169 nan 8.370 nan 0.000 0.470 239 L N 1.191 122.546 121.223 0.221 0.000 2.017 239 L HA -0.114 4.221 4.340 -0.008 0.000 0.208 239 L C 2.255 179.188 176.870 0.104 0.000 1.073 239 L CA 1.731 56.620 54.840 0.080 0.000 0.745 239 L CB -0.871 41.112 42.059 -0.126 0.000 0.894 239 L HN -0.054 nan 8.230 nan 0.000 0.432 240 A N -0.733 122.100 122.820 0.021 0.000 1.873 240 A HA -0.277 4.038 4.320 -0.008 0.000 0.218 240 A C 2.035 179.695 177.584 0.127 0.000 1.193 240 A CA 2.146 54.197 52.037 0.024 0.000 0.629 240 A CB -0.996 18.015 19.000 0.019 0.000 0.826 240 A HN 0.526 nan 8.150 nan 0.000 0.447 241 D N -0.524 119.976 120.400 0.166 0.000 2.149 241 D HA -0.089 4.546 4.640 -0.008 0.000 0.198 241 D C 2.051 178.436 176.300 0.142 0.000 0.990 241 D CA 1.448 55.566 54.000 0.197 0.000 0.839 241 D CB -0.750 40.210 40.800 0.268 0.000 0.948 241 D HN 0.465 nan 8.370 nan 0.000 0.460 242 G N -0.341 108.451 108.800 -0.014 0.000 2.432 242 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.219 242 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.219 242 G C 1.321 175.987 174.900 -0.389 0.000 1.135 242 G CA 0.792 45.465 45.100 -0.711 0.000 0.767 242 G HN 0.343 nan 8.290 nan 0.000 0.550 243 H N -0.426 118.517 119.070 -0.211 0.000 2.395 243 H HA 0.061 4.613 4.556 -0.008 0.000 0.299 243 H C 2.741 178.015 175.328 -0.090 0.000 1.070 243 H CA 1.001 56.979 56.048 -0.117 0.000 1.356 243 H CB -0.170 29.596 29.762 0.008 0.000 1.401 243 H HN 0.196 nan 8.280 nan 0.000 0.524 244 V N -0.130 119.832 119.914 0.080 0.000 2.295 244 V HA -0.224 3.891 4.120 -0.008 0.000 0.246 244 V C 2.351 178.444 176.094 -0.001 0.000 1.049 244 V CA 1.551 63.875 62.300 0.040 0.000 1.024 244 V CB -0.576 31.304 31.823 0.096 0.000 0.648 244 V HN 0.253 nan 8.190 nan 0.000 0.447 245 V N 0.302 120.211 119.914 -0.009 0.000 2.295 245 V HA -0.239 3.876 4.120 -0.008 0.000 0.246 245 V C 2.725 178.762 176.094 -0.095 0.000 1.049 245 V CA 1.975 64.260 62.300 -0.024 0.000 1.024 245 V CB -1.189 30.638 31.823 0.007 0.000 0.648 245 V HN 0.551 nan 8.190 nan 0.000 0.447 246 A N -0.322 122.393 122.820 -0.175 0.000 1.883 246 A HA -0.298 4.018 4.320 -0.008 0.000 0.217 246 A C 2.315 179.829 177.584 -0.116 0.000 1.186 246 A CA 2.485 54.406 52.037 -0.193 0.000 0.624 246 A CB -0.571 18.273 19.000 -0.260 0.000 0.822 246 A HN 0.519 nan 8.150 nan 0.000 0.444 247 M N -0.509 119.028 119.600 -0.105 0.000 2.080 247 M HA -0.221 4.254 4.480 -0.008 0.000 0.260 247 M C 1.918 178.167 176.300 -0.085 0.000 1.068 247 M CA 2.340 57.582 55.300 -0.097 0.000 1.109 247 M CB -0.306 32.217 32.600 -0.128 0.000 1.342 247 M HN 0.560 nan 8.290 nan 0.000 0.405 248 E N -0.061 120.100 120.200 -0.066 0.000 2.072 248 E HA -0.163 4.183 4.350 -0.008 0.000 0.190 248 E C 1.896 178.484 176.600 -0.020 0.000 0.982 248 E CA 1.151 57.539 56.400 -0.020 0.000 0.803 248 E CB 0.033 29.759 29.700 0.042 0.000 0.755 248 E HN 0.563 nan 8.360 nan 0.000 0.453 249 K N 0.214 120.589 120.400 -0.041 0.000 2.305 249 K HA 0.061 4.377 4.320 -0.008 0.000 0.199 249 K C 1.803 178.361 176.600 -0.070 0.000 1.047 249 K CA 0.467 56.726 56.287 -0.047 0.000 0.976 249 K CB 0.311 32.775 32.500 -0.060 0.000 0.765 249 K HN 0.115 nan 8.250 nan 0.000 0.474 250 L N 0.677 121.849 121.223 -0.084 0.000 2.554 250 L HA 0.195 4.530 4.340 -0.008 0.000 0.225 250 L C 0.703 177.559 176.870 -0.024 0.000 1.104 250 L CA -0.492 54.281 54.840 -0.111 0.000 0.866 250 L CB 0.086 42.070 42.059 -0.125 0.000 1.047 250 L HN -0.025 nan 8.230 nan 0.000 0.468 251 A N 1.123 123.931 122.820 -0.019 0.000 2.566 251 A HA 0.006 4.322 4.320 -0.008 0.000 0.245 251 A C 0.815 178.402 177.584 0.004 0.000 1.056 251 A CA 0.259 52.290 52.037 -0.009 0.000 0.757 251 A CB -0.184 18.802 19.000 -0.023 0.000 0.979 251 A HN 0.639 nan 8.150 nan 0.000 0.508 252 N N -0.426 118.280 118.700 0.010 0.000 2.828 252 N HA -0.165 4.570 4.740 -0.008 0.000 0.248 252 N C -0.171 175.370 175.510 0.051 0.000 1.044 252 N CA 1.844 54.904 53.050 0.017 0.000 0.851 252 N CB -1.087 37.401 38.487 0.002 0.000 1.136 252 N HN 0.871 nan 8.380 nan 0.000 0.572 253 K N 1.479 121.933 120.400 0.088 0.000 2.354 253 K HA 0.307 4.622 4.320 -0.008 0.000 0.257 253 K C -2.630 174.136 176.600 0.276 0.000 1.062 253 K CA -1.699 54.666 56.287 0.129 0.000 0.971 253 K CB 1.118 33.645 32.500 0.045 0.000 1.305 253 K HN -0.187 nan 8.250 nan 0.000 0.449 254 P HA 0.109 nan 4.420 nan 0.000 0.265 254 P C -0.156 177.222 177.300 0.130 0.000 1.193 254 P CA 0.254 63.449 63.100 0.159 0.000 0.765 254 P CB 1.044 32.806 31.700 0.104 0.000 0.823 255 G N 0.517 109.292 108.800 -0.042 0.000 2.361 255 G HA2 0.158 4.113 3.960 -0.008 0.000 0.331 255 G HA3 0.158 4.113 3.960 -0.008 0.000 0.331 255 G C -1.852 172.707 174.900 -0.570 0.000 1.324 255 G CA -0.770 44.162 45.100 -0.280 0.000 0.984 255 G HN 0.356 nan 8.290 nan 0.000 0.586 256 V N 2.350 121.974 119.914 -0.483 0.000 2.313 256 V HA 0.450 4.566 4.120 -0.008 0.000 0.278 256 V C -0.627 175.255 176.094 -0.355 0.000 1.017 256 V CA -0.850 61.247 62.300 -0.339 0.000 0.823 256 V CB 0.990 32.720 31.823 -0.155 0.000 1.010 256 V HN 0.670 nan 8.190 nan 0.000 0.443 257 H N 5.738 124.808 119.070 -0.000 0.000 2.641 257 H HA 0.494 5.046 4.556 -0.007 0.000 0.295 257 H C -0.298 174.892 175.328 -0.231 0.000 1.070 257 H CA -0.384 55.600 56.048 -0.107 0.000 1.257 257 H CB 1.315 31.136 29.762 0.099 0.000 1.393 257 H HN 0.465 nan 8.280 nan 0.000 0.464 258 I N 4.269 124.643 120.570 -0.327 0.000 2.336 258 I HA 0.209 4.375 4.170 -0.008 0.000 0.292 258 I C -0.768 175.045 176.117 -0.508 0.000 0.991 258 I CA -0.587 60.557 61.300 -0.260 0.000 1.227 258 I CB 0.711 38.624 38.000 -0.144 0.000 1.366 258 I HN 0.353 nan 8.210 nan 0.000 0.466 259 Y N 3.993 124.343 120.300 0.084 0.000 2.421 259 Y HA 0.343 4.889 4.550 -0.007 0.000 0.339 259 Y C 0.027 176.015 175.900 0.146 0.000 0.996 259 Y CA -1.105 57.051 58.100 0.093 0.000 1.046 259 Y CB 1.418 39.892 38.460 0.022 0.000 1.226 259 Y HN 0.454 nan 8.280 nan 0.000 0.445 260 N N 3.259 122.187 118.700 0.380 0.000 2.520 260 N HA 0.358 5.093 4.740 -0.008 0.000 0.273 260 N C -1.113 174.623 175.510 0.377 0.000 1.155 260 N CA -0.066 53.271 53.050 0.479 0.000 0.967 260 N CB 0.884 39.612 38.487 0.401 0.000 1.092 260 N HN 0.574 nan 8.380 nan 0.000 0.457 261 L N 1.836 123.319 121.223 0.433 0.000 2.324 261 L HA 0.616 4.951 4.340 -0.008 0.000 0.274 261 L C 0.730 177.856 176.870 0.428 0.000 1.012 261 L CA -0.590 54.415 54.840 0.274 0.000 0.859 261 L CB 1.206 43.281 42.059 0.028 0.000 1.224 261 L HN 0.508 nan 8.230 nan 0.000 0.429 262 G N 0.652 109.651 108.800 0.332 0.000 2.687 262 G HA2 0.543 4.498 3.960 -0.008 0.000 0.291 262 G HA3 0.543 4.498 3.960 -0.008 0.000 0.291 262 G C 0.118 175.104 174.900 0.144 0.000 1.420 262 G CA 0.164 45.353 45.100 0.148 0.000 0.796 262 G HN 0.400 nan 8.290 nan 0.000 0.485 263 A N -1.455 121.401 122.820 0.060 0.000 2.072 263 A HA 0.468 4.783 4.320 -0.008 0.000 0.216 263 A C 1.973 179.535 177.584 -0.037 0.000 1.156 263 A CA 1.636 53.679 52.037 0.010 0.000 0.701 263 A CB -0.579 18.434 19.000 0.022 0.000 0.816 263 A HN 2.663 nan 8.150 nan 0.000 0.458 264 G N -2.043 106.732 108.800 -0.042 0.000 2.132 264 G HA2 -0.018 3.938 3.960 -0.008 0.000 0.234 264 G HA3 -0.018 3.938 3.960 -0.008 0.000 0.234 264 G C 0.095 174.967 174.900 -0.047 0.000 0.989 264 G CA 0.487 45.590 45.100 0.005 0.000 0.676 264 G HN 1.643 nan 8.290 nan 0.000 0.522 265 V N -0.808 118.995 119.914 -0.186 0.000 3.147 265 V HA 0.911 5.026 4.120 -0.008 0.000 0.306 265 V C 0.347 176.148 176.094 -0.488 0.000 1.209 265 V CA 0.303 62.300 62.300 -0.506 0.000 1.023 265 V CB 2.150 33.782 31.823 -0.319 0.000 1.059 265 V HN 1.281 nan 8.190 nan 0.000 0.435 266 G N 2.413 110.724 108.800 -0.815 0.000 2.410 266 G HA2 0.685 4.640 3.960 -0.008 0.000 0.330 266 G HA3 0.685 4.640 3.960 -0.008 0.000 0.330 266 G C -1.125 173.642 174.900 -0.223 0.000 1.142 266 G CA -0.646 44.206 45.100 -0.413 0.000 0.902 266 G HN 0.832 nan 8.290 nan 0.000 0.491 267 N N -0.715 117.977 118.700 -0.013 0.000 2.235 267 N HA 0.507 5.242 4.740 -0.008 0.000 0.293 267 N C -0.004 175.570 175.510 0.106 0.000 1.083 267 N CA -0.656 52.422 53.050 0.047 0.000 0.801 267 N CB 2.289 40.842 38.487 0.110 0.000 1.559 267 N HN 0.651 nan 8.380 nan 0.000 0.472 268 S N 0.103 115.826 115.700 0.039 0.000 2.655 268 S HA 0.254 4.719 4.470 -0.008 0.000 0.265 268 S C 1.212 175.825 174.600 0.022 0.000 1.240 268 S CA -0.703 57.523 58.200 0.044 0.000 0.986 268 S CB 0.819 64.032 63.200 0.022 0.000 0.985 268 S HN 0.232 nan 8.310 nan 0.000 0.562 269 V N 1.351 121.270 119.914 0.008 0.000 2.343 269 V HA -0.155 3.961 4.120 -0.008 0.000 0.247 269 V C 2.412 178.417 176.094 -0.149 0.000 1.051 269 V CA 1.955 64.214 62.300 -0.068 0.000 1.036 269 V CB -1.203 30.575 31.823 -0.074 0.000 0.654 269 V HN 0.781 nan 8.190 nan 0.000 0.451 270 L N -0.333 120.816 121.223 -0.122 0.000 2.046 270 L HA -0.180 4.155 4.340 -0.008 0.000 0.208 270 L C 2.428 179.230 176.870 -0.113 0.000 1.077 270 L CA 1.547 56.290 54.840 -0.161 0.000 0.747 270 L CB -0.838 41.172 42.059 -0.081 0.000 0.896 270 L HN 0.328 nan 8.230 nan 0.000 0.432 271 D N -0.080 120.277 120.400 -0.073 0.000 2.116 271 D HA -0.169 4.467 4.640 -0.008 0.000 0.193 271 D C 2.319 178.565 176.300 -0.089 0.000 0.998 271 D CA 1.328 55.290 54.000 -0.064 0.000 0.836 271 D CB -0.253 40.519 40.800 -0.046 0.000 0.951 271 D HN 0.125 nan 8.370 nan 0.000 0.449 272 V N 0.747 120.578 119.914 -0.139 0.000 2.295 272 V HA -0.202 3.913 4.120 -0.008 0.000 0.246 272 V C 2.726 178.764 176.094 -0.094 0.000 1.049 272 V CA 0.995 63.187 62.300 -0.180 0.000 1.024 272 V CB -0.531 31.084 31.823 -0.347 0.000 0.648 272 V HN 0.043 nan 8.190 nan 0.000 0.447 273 V N 0.811 120.646 119.914 -0.132 0.000 2.287 273 V HA -0.351 3.764 4.120 -0.008 0.000 0.248 273 V C 2.141 178.229 176.094 -0.011 0.000 1.053 273 V CA 2.704 64.944 62.300 -0.101 0.000 1.027 273 V CB -1.062 30.611 31.823 -0.250 0.000 0.646 273 V HN 0.656 nan 8.190 nan 0.000 0.447 274 N N 0.125 118.803 118.700 -0.036 0.000 2.104 274 N HA -0.177 4.558 4.740 -0.008 0.000 0.190 274 N C 1.915 177.418 175.510 -0.011 0.000 1.024 274 N CA 1.224 54.269 53.050 -0.009 0.000 0.853 274 N CB -0.322 38.156 38.487 -0.015 0.000 1.008 274 N HN 0.508 nan 8.380 nan 0.000 0.424 275 A N 0.643 123.452 122.820 -0.018 0.000 1.933 275 A HA -0.145 4.171 4.320 -0.008 0.000 0.218 275 A C 1.931 179.493 177.584 -0.038 0.000 1.175 275 A CA 1.033 53.052 52.037 -0.030 0.000 0.628 275 A CB -0.767 18.211 19.000 -0.036 0.000 0.814 275 A HN 0.321 nan 8.150 nan 0.000 0.444 276 F N 0.880 120.766 119.950 -0.107 0.000 2.146 276 F HA -0.095 4.427 4.527 -0.008 0.000 0.298 276 F C 2.685 178.374 175.800 -0.186 0.000 1.096 276 F CA 1.615 59.538 58.000 -0.127 0.000 1.275 276 F CB -0.207 38.724 39.000 -0.115 0.000 1.008 276 F HN 0.191 nan 8.300 nan 0.000 0.480 277 S N 0.006 115.743 115.700 0.061 0.000 2.370 277 S HA -0.266 4.200 4.470 -0.008 0.000 0.226 277 S C 2.047 176.575 174.600 -0.119 0.000 1.033 277 S CA 1.588 59.772 58.200 -0.026 0.000 1.011 277 S CB -0.372 62.830 63.200 0.002 0.000 0.852 277 S HN 0.342 nan 8.310 nan 0.000 0.457 278 K N 1.215 121.551 120.400 -0.105 0.000 2.002 278 K HA -0.088 4.228 4.320 -0.008 0.000 0.209 278 K C 2.265 178.754 176.600 -0.185 0.000 1.048 278 K CA 1.267 57.484 56.287 -0.117 0.000 0.930 278 K CB -0.383 32.067 32.500 -0.084 0.000 0.714 278 K HN 0.293 nan 8.250 nan 0.000 0.438 279 A N 0.798 123.454 122.820 -0.273 0.000 1.902 279 A HA -0.202 4.113 4.320 -0.008 0.000 0.217 279 A C 2.465 179.752 177.584 -0.494 0.000 1.181 279 A CA 1.785 53.615 52.037 -0.345 0.000 0.623 279 A CB -1.034 17.683 19.000 -0.472 0.000 0.818 279 A HN 0.751 nan 8.150 nan 0.000 0.443 280 C N -2.621 116.196 119.300 -0.806 0.000 2.618 280 C HA 0.521 4.977 4.460 -0.008 0.000 0.264 280 C C 1.857 176.551 174.990 -0.495 0.000 1.334 280 C CA 0.208 58.498 59.018 -1.212 0.000 1.731 280 C CB -0.842 25.808 27.740 -1.818 0.000 1.852 280 C HN 1.752 nan 8.230 nan 0.000 0.566 281 G N 1.321 109.953 108.800 -0.279 0.000 2.143 281 G HA2 -0.189 3.767 3.960 -0.008 0.000 0.248 281 G HA3 -0.189 3.767 3.960 -0.008 0.000 0.248 281 G C -0.160 174.676 174.900 -0.107 0.000 0.991 281 G CA 0.649 45.669 45.100 -0.134 0.000 0.689 281 G HN 1.077 nan 8.290 nan 0.000 0.522 282 K N -1.049 119.271 120.400 -0.134 0.000 2.562 282 K HA 0.606 4.921 4.320 -0.008 0.000 0.267 282 K C -3.391 173.166 176.600 -0.072 0.000 0.938 282 K CA -2.017 54.218 56.287 -0.085 0.000 0.840 282 K CB 2.582 35.038 32.500 -0.073 0.000 1.390 282 K HN -0.024 nan 8.250 nan 0.000 0.428 283 P HA 0.022 nan 4.420 nan 0.000 0.267 283 P C -0.049 177.242 177.300 -0.015 0.000 1.205 283 P CA -0.360 62.728 63.100 -0.020 0.000 0.765 283 P CB 0.760 32.446 31.700 -0.024 0.000 0.828 284 V N 4.334 124.262 119.914 0.024 0.000 2.521 284 V HA 0.017 4.133 4.120 -0.008 0.000 0.286 284 V C 1.140 177.269 176.094 0.057 0.000 1.034 284 V CA -0.050 62.269 62.300 0.032 0.000 1.045 284 V CB -0.128 31.721 31.823 0.042 0.000 0.974 284 V HN 0.587 nan 8.190 nan 0.000 0.480 285 N N 4.583 123.286 118.700 0.005 0.000 2.518 285 N HA 0.330 5.066 4.740 -0.008 0.000 0.266 285 N C -0.860 174.673 175.510 0.038 0.000 1.196 285 N CA 0.055 53.079 53.050 -0.043 0.000 0.947 285 N CB 0.437 38.908 38.487 -0.028 0.000 1.098 285 N HN 0.622 nan 8.380 nan 0.000 0.450 286 Y N -0.108 120.147 120.300 -0.075 0.000 2.656 286 Y HA 0.499 5.044 4.550 -0.008 0.000 0.334 286 Y C -1.197 174.606 175.900 -0.162 0.000 1.179 286 Y CA -1.117 56.886 58.100 -0.162 0.000 1.050 286 Y CB 0.862 39.139 38.460 -0.306 0.000 1.308 286 Y HN 0.585 nan 8.280 nan 0.000 0.456 287 H N -0.174 118.841 119.070 -0.091 0.000 2.977 287 H HA 0.580 5.132 4.556 -0.008 0.000 0.350 287 H C -2.105 173.038 175.328 -0.309 0.000 1.238 287 H CA -1.461 54.475 56.048 -0.186 0.000 1.124 287 H CB 1.777 31.495 29.762 -0.072 0.000 1.866 287 H HN 0.599 nan 8.280 nan 0.000 0.550 288 F N 0.736 120.776 119.950 0.149 0.000 2.408 288 F HA 0.632 5.154 4.527 -0.008 0.000 0.344 288 F C 0.693 176.566 175.800 0.122 0.000 1.112 288 F CA 0.031 58.071 58.000 0.066 0.000 1.096 288 F CB 1.566 40.623 39.000 0.094 0.000 1.129 288 F HN 0.826 nan 8.300 nan 0.000 0.486 289 A N 4.412 127.388 122.820 0.261 0.000 2.414 289 A HA 0.919 5.234 4.320 -0.008 0.000 0.278 289 A C -2.716 175.017 177.584 0.249 0.000 1.228 289 A CA -1.920 50.284 52.037 0.278 0.000 0.857 289 A CB 0.857 20.039 19.000 0.303 0.000 1.389 289 A HN 0.442 nan 8.150 nan 0.000 0.452 290 P HA 0.303 nan 4.420 nan 0.000 0.274 290 P C -0.650 176.733 177.300 0.139 0.000 1.246 290 P CA -0.343 62.828 63.100 0.119 0.000 0.795 290 P CB 0.336 32.076 31.700 0.066 0.000 1.006 291 R N 0.833 121.374 120.500 0.069 0.000 2.640 291 R HA 0.065 4.401 4.340 -0.008 0.000 0.270 291 R C 0.828 177.171 176.300 0.072 0.000 1.024 291 R CA 0.140 56.310 56.100 0.117 0.000 1.085 291 R CB 0.143 30.455 30.300 0.020 0.000 0.963 291 R HN 0.458 nan 8.270 nan 0.000 0.426 292 R N 1.894 122.442 120.500 0.081 0.000 2.390 292 R HA -0.022 4.313 4.340 -0.008 0.000 0.291 292 R C -0.190 176.102 176.300 -0.014 0.000 1.070 292 R CA -0.374 55.645 56.100 -0.135 0.000 1.014 292 R CB 0.726 30.893 30.300 -0.221 0.000 1.007 292 R HN 0.455 nan 8.270 nan 0.000 0.466 293 E N 2.320 122.486 120.200 -0.056 0.000 2.585 293 E HA -0.058 4.288 4.350 -0.008 0.000 0.252 293 E C 0.705 177.321 176.600 0.026 0.000 0.981 293 E CA 1.612 58.008 56.400 -0.007 0.000 0.943 293 E CB 0.681 30.362 29.700 -0.031 0.000 0.923 293 E HN 0.944 nan 8.360 nan 0.000 0.486 294 G N 4.310 113.146 108.800 0.060 0.000 2.205 294 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.261 294 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.261 294 G C 0.145 175.103 174.900 0.097 0.000 0.980 294 G CA 0.248 45.389 45.100 0.068 0.000 0.632 294 G HN 0.538 nan 8.290 nan 0.000 0.533 295 D N 0.465 120.941 120.400 0.126 0.000 2.414 295 D HA 0.510 5.145 4.640 -0.008 0.000 0.242 295 D C 1.113 177.483 176.300 0.116 0.000 1.129 295 D CA 0.028 54.109 54.000 0.135 0.000 0.885 295 D CB 0.885 41.772 40.800 0.146 0.000 1.198 295 D HN 0.326 nan 8.370 nan 0.000 0.437 296 L N 3.702 124.997 121.223 0.120 0.000 2.416 296 L HA 0.282 4.617 4.340 -0.008 0.000 0.262 296 L C -1.088 175.706 176.870 -0.128 0.000 1.093 296 L CA -1.350 53.543 54.840 0.089 0.000 0.801 296 L CB 0.745 42.918 42.059 0.190 0.000 1.191 296 L HN 0.316 nan 8.230 nan 0.000 0.459 297 P HA 0.000 nan 4.420 nan 0.000 0.215 297 P C -0.470 176.735 177.300 -0.158 0.000 1.157 297 P CA 0.838 63.714 63.100 -0.373 0.000 0.859 297 P CB 0.311 32.010 31.700 -0.000 0.000 0.786 298 A N -1.197 121.639 122.820 0.027 0.000 2.540 298 A HA 0.667 4.982 4.320 -0.008 0.000 0.297 298 A C -1.721 175.931 177.584 0.112 0.000 1.056 298 A CA -0.557 51.527 52.037 0.078 0.000 0.700 298 A CB 0.640 19.742 19.000 0.171 0.000 1.280 298 A HN 0.196 nan 8.150 nan 0.000 0.398 299 Y N -1.676 118.600 120.300 -0.040 0.000 2.604 299 Y HA 0.780 5.326 4.550 -0.007 0.000 0.331 299 Y C -1.250 174.590 175.900 -0.100 0.000 1.158 299 Y CA -1.568 56.299 58.100 -0.388 0.000 1.056 299 Y CB 0.311 38.376 38.460 -0.658 0.000 1.330 299 Y HN 1.377 nan 8.280 nan 0.000 0.457 300 W N 0.932 122.109 121.300 -0.205 0.000 3.005 300 W HA 0.954 5.610 4.660 -0.006 0.000 0.343 300 W C -1.629 174.681 176.519 -0.349 0.000 1.243 300 W CA -1.709 55.510 57.345 -0.210 0.000 1.186 300 W CB 0.906 30.238 29.460 -0.213 0.000 1.453 300 W HN 0.848 nan 8.180 nan 0.000 0.575 301 A N 1.319 123.807 122.820 -0.553 0.000 2.302 301 A HA 0.428 4.743 4.320 -0.008 0.000 0.285 301 A C -0.766 176.679 177.584 -0.232 0.000 1.105 301 A CA -0.240 51.325 52.037 -0.785 0.000 0.816 301 A CB 0.649 18.799 19.000 -1.418 0.000 1.067 301 A HN 0.614 nan 8.150 nan 0.000 0.489 302 D N 1.573 121.863 120.400 -0.183 0.000 2.412 302 D HA 0.469 5.105 4.640 -0.008 0.000 0.224 302 D C 0.299 176.587 176.300 -0.020 0.000 1.093 302 D CA 0.130 54.088 54.000 -0.070 0.000 0.850 302 D CB 1.321 42.061 40.800 -0.101 0.000 1.046 302 D HN 0.436 nan 8.370 nan 0.000 0.507 303 A N 3.030 125.867 122.820 0.027 0.000 2.460 303 A HA 0.147 4.462 4.320 -0.008 0.000 0.258 303 A C 1.809 179.471 177.584 0.130 0.000 1.300 303 A CA -0.218 51.889 52.037 0.115 0.000 0.913 303 A CB 0.141 19.236 19.000 0.159 0.000 1.031 303 A HN 0.472 nan 8.150 nan 0.000 0.512 304 S N 0.391 116.143 115.700 0.086 0.000 2.382 304 S HA -0.176 4.289 4.470 -0.008 0.000 0.228 304 S C 2.011 176.685 174.600 0.124 0.000 1.027 304 S CA 1.673 59.922 58.200 0.082 0.000 0.991 304 S CB -0.143 63.091 63.200 0.058 0.000 0.823 304 S HN 0.734 nan 8.310 nan 0.000 0.469 305 K N 1.369 121.866 120.400 0.162 0.000 2.032 305 K HA -0.097 4.218 4.320 -0.008 0.000 0.209 305 K C 2.237 179.028 176.600 0.318 0.000 1.048 305 K CA 1.296 57.722 56.287 0.231 0.000 0.927 305 K CB -0.352 32.286 32.500 0.229 0.000 0.712 305 K HN 0.317 nan 8.250 nan 0.000 0.441 306 A N 1.382 124.407 122.820 0.342 0.000 1.930 306 A HA -0.197 4.118 4.320 -0.008 0.000 0.217 306 A C 1.931 179.614 177.584 0.166 0.000 1.175 306 A CA 1.845 53.987 52.037 0.176 0.000 0.627 306 A CB -0.576 18.566 19.000 0.237 0.000 0.815 306 A HN 0.494 nan 8.150 nan 0.000 0.443 307 D N -0.232 120.272 120.400 0.173 0.000 2.084 307 D HA -0.195 4.441 4.640 -0.008 0.000 0.194 307 D C 2.161 178.502 176.300 0.069 0.000 0.990 307 D CA 1.545 55.597 54.000 0.087 0.000 0.826 307 D CB -0.113 40.709 40.800 0.036 0.000 0.971 307 D HN 0.284 nan 8.370 nan 0.000 0.453 308 R N 1.122 121.673 120.500 0.085 0.000 2.070 308 R HA -0.088 4.248 4.340 -0.008 0.000 0.233 308 R C 2.160 178.507 176.300 0.077 0.000 1.137 308 R CA 1.890 58.035 56.100 0.075 0.000 0.945 308 R CB -0.509 29.844 30.300 0.088 0.000 0.845 308 R HN 0.265 nan 8.270 nan 0.000 0.430 309 E N -0.618 119.648 120.200 0.110 0.000 2.170 309 E HA 0.004 4.350 4.350 -0.008 0.000 0.191 309 E C 1.518 178.129 176.600 0.020 0.000 0.981 309 E CA 0.956 57.417 56.400 0.102 0.000 0.830 309 E CB 0.173 30.016 29.700 0.238 0.000 0.775 309 E HN 0.317 nan 8.360 nan 0.000 0.470 310 L N 0.230 121.430 121.223 -0.037 0.000 2.766 310 L HA 0.198 4.534 4.340 -0.008 0.000 0.242 310 L C 0.287 177.175 176.870 0.030 0.000 1.136 310 L CA -0.290 54.510 54.840 -0.066 0.000 0.933 310 L CB 0.149 42.082 42.059 -0.210 0.000 1.241 310 L HN 0.072 nan 8.230 nan 0.000 0.522 311 N N 0.201 118.929 118.700 0.047 0.000 2.735 311 N HA -0.256 4.479 4.740 -0.008 0.000 0.248 311 N C -0.764 174.789 175.510 0.071 0.000 1.083 311 N CA 0.444 53.520 53.050 0.042 0.000 0.703 311 N CB -1.035 37.467 38.487 0.025 0.000 1.005 311 N HN 0.514 nan 8.380 nan 0.000 0.550 312 W N 1.369 122.625 121.300 -0.073 0.000 2.632 312 W HA 0.651 5.306 4.660 -0.008 0.000 0.328 312 W C -0.151 176.341 176.519 -0.046 0.000 1.044 312 W CA -0.655 56.651 57.345 -0.066 0.000 1.225 312 W CB 0.826 30.226 29.460 -0.100 0.000 1.396 312 W HN 0.252 nan 8.180 nan 0.000 0.499 313 R N 4.190 123.928 120.500 -1.271 0.000 2.692 313 R HA 0.624 4.959 4.340 -0.008 0.000 0.269 313 R C -1.105 174.384 176.300 -1.351 0.000 1.030 313 R CA -0.938 54.412 56.100 -1.251 0.000 0.882 313 R CB 0.695 30.680 30.300 -0.525 0.000 1.250 313 R HN 0.516 nan 8.270 nan 0.000 0.465 314 V N -0.602 118.744 119.914 -0.947 0.000 2.924 314 V HA 0.338 4.453 4.120 -0.008 0.000 0.305 314 V C 0.921 176.819 176.094 -0.326 0.000 1.073 314 V CA 0.597 62.594 62.300 -0.506 0.000 1.098 314 V CB 1.115 32.814 31.823 -0.206 0.000 1.000 314 V HN 1.090 nan 8.190 nan 0.000 0.484 315 T N 0.006 114.428 114.554 -0.220 0.000 2.958 315 T HA 0.354 4.699 4.350 -0.008 0.000 0.256 315 T C 0.679 175.301 174.700 -0.130 0.000 0.983 315 T CA -0.424 61.575 62.100 -0.169 0.000 0.924 315 T CB 0.103 68.875 68.868 -0.161 0.000 1.136 315 T HN 0.615 nan 8.240 nan 0.000 0.506 316 R N 2.983 123.410 120.500 -0.122 0.000 2.459 316 R HA 0.620 4.956 4.340 -0.008 0.000 0.281 316 R C 0.674 176.963 176.300 -0.018 0.000 1.050 316 R CA -0.088 55.945 56.100 -0.111 0.000 1.055 316 R CB 0.956 31.105 30.300 -0.253 0.000 1.045 316 R HN 0.482 nan 8.270 nan 0.000 0.495 317 T N -1.016 113.539 114.554 0.001 0.000 2.884 317 T HA 0.195 4.541 4.350 -0.008 0.000 0.277 317 T C 1.023 175.758 174.700 0.059 0.000 0.976 317 T CA -0.866 61.244 62.100 0.015 0.000 0.956 317 T CB 0.638 69.499 68.868 -0.011 0.000 1.113 317 T HN 0.378 nan 8.240 nan 0.000 0.554 318 L N 0.572 121.816 121.223 0.034 0.000 2.042 318 L HA -0.035 4.300 4.340 -0.008 0.000 0.210 318 L C 2.005 178.887 176.870 0.019 0.000 1.076 318 L CA 2.036 56.895 54.840 0.031 0.000 0.749 318 L CB -1.104 40.957 42.059 0.002 0.000 0.893 318 L HN 0.696 nan 8.230 nan 0.000 0.432 319 D N -0.330 120.070 120.400 0.001 0.000 2.117 319 D HA -0.197 4.438 4.640 -0.008 0.000 0.197 319 D C 2.075 178.379 176.300 0.007 0.000 0.987 319 D CA 1.481 55.471 54.000 -0.016 0.000 0.829 319 D CB -0.025 40.757 40.800 -0.030 0.000 0.961 319 D HN 0.556 nan 8.370 nan 0.000 0.460 320 E N 0.088 120.314 120.200 0.044 0.000 2.077 320 E HA -0.145 4.200 4.350 -0.008 0.000 0.193 320 E C 2.270 178.981 176.600 0.185 0.000 0.989 320 E CA 0.747 57.205 56.400 0.096 0.000 0.800 320 E CB -0.098 29.649 29.700 0.078 0.000 0.746 320 E HN 0.294 nan 8.360 nan 0.000 0.452 321 M N 0.463 120.181 119.600 0.197 0.000 2.080 321 M HA -0.213 4.262 4.480 -0.008 0.000 0.260 321 M C 2.522 178.858 176.300 0.060 0.000 1.068 321 M CA 1.716 57.070 55.300 0.090 0.000 1.109 321 M CB -0.322 32.317 32.600 0.064 0.000 1.342 321 M HN 0.138 nan 8.290 nan 0.000 0.405 322 A N -0.221 122.621 122.820 0.036 0.000 1.873 322 A HA -0.207 4.109 4.320 -0.008 0.000 0.215 322 A C 1.985 179.485 177.584 -0.140 0.000 1.186 322 A CA 1.630 53.642 52.037 -0.042 0.000 0.616 322 A CB -0.744 18.194 19.000 -0.103 0.000 0.823 322 A HN 0.529 nan 8.150 nan 0.000 0.442 323 Q N -0.290 119.475 119.800 -0.059 0.000 2.061 323 Q HA -0.202 4.133 4.340 -0.008 0.000 0.204 323 Q C 1.579 177.657 176.000 0.129 0.000 0.984 323 Q CA 1.765 57.571 55.803 0.005 0.000 0.846 323 Q CB -0.209 28.533 28.738 0.006 0.000 0.902 323 Q HN 0.614 nan 8.270 nan 0.000 0.421 324 D N -0.563 119.935 120.400 0.163 0.000 2.144 324 D HA -0.112 4.523 4.640 -0.008 0.000 0.199 324 D C 1.820 178.303 176.300 0.305 0.000 0.984 324 D CA 1.417 55.570 54.000 0.255 0.000 0.834 324 D CB -0.316 40.663 40.800 0.298 0.000 0.955 324 D HN 0.220 nan 8.370 nan 0.000 0.465 325 T N 0.171 114.885 114.554 0.266 0.000 2.737 325 T HA -0.155 4.190 4.350 -0.008 0.000 0.265 325 T C 1.645 176.623 174.700 0.463 0.000 1.038 325 T CA 0.738 63.068 62.100 0.383 0.000 1.144 325 T CB -0.350 68.771 68.868 0.422 0.000 0.866 325 T HN 0.395 nan 8.240 nan 0.000 0.434 326 W N 1.666 123.033 121.300 0.110 0.000 2.363 326 W HA -0.188 4.467 4.660 -0.008 0.000 0.296 326 W C 2.215 178.826 176.519 0.154 0.000 1.212 326 W CA 1.327 58.713 57.345 0.067 0.000 1.260 326 W CB -0.447 28.834 29.460 -0.298 0.000 1.131 326 W HN 0.465 nan 8.180 nan 0.000 0.530 327 H N -0.615 118.439 119.070 -0.027 0.000 2.353 327 H HA -0.267 4.285 4.556 -0.008 0.000 0.300 327 H C 2.323 177.630 175.328 -0.036 0.000 1.090 327 H CA 2.046 58.030 56.048 -0.106 0.000 1.327 327 H CB -1.162 28.638 29.762 0.063 0.000 1.383 327 H HN 0.355 nan 8.280 nan 0.000 0.508 328 W N 1.821 123.086 121.300 -0.059 0.000 2.379 328 W HA -0.203 4.452 4.660 -0.008 0.000 0.307 328 W C 2.194 178.644 176.519 -0.116 0.000 1.200 328 W CA 1.227 58.527 57.345 -0.075 0.000 1.297 328 W CB -0.178 29.293 29.460 0.018 0.000 1.140 328 W HN 0.294 nan 8.180 nan 0.000 0.507 329 Q N 1.793 121.384 119.800 -0.349 0.000 2.084 329 Q HA -0.228 4.107 4.340 -0.008 0.000 0.202 329 Q C 2.507 178.154 176.000 -0.588 0.000 0.978 329 Q CA 3.555 59.058 55.803 -0.499 0.000 0.844 329 Q CB -0.735 27.967 28.738 -0.060 0.000 0.898 329 Q HN 0.290 nan 8.270 nan 0.000 0.426 330 S N -0.651 114.600 115.700 -0.748 0.000 2.377 330 S HA -0.062 4.404 4.470 -0.008 0.000 0.223 330 S C 1.934 176.198 174.600 -0.560 0.000 1.030 330 S CA 0.684 58.398 58.200 -0.811 0.000 0.970 330 S CB -0.280 62.115 63.200 -1.340 0.000 0.830 330 S HN 0.432 nan 8.310 nan 0.000 0.473 331 R N 0.507 120.689 120.500 -0.531 0.000 2.115 331 R HA 0.111 4.446 4.340 -0.008 0.000 0.226 331 R C 0.367 176.197 176.300 -0.783 0.000 1.100 331 R CA 1.074 56.832 56.100 -0.571 0.000 0.980 331 R CB -0.129 29.859 30.300 -0.520 0.000 0.875 331 R HN 0.587 nan 8.270 nan 0.000 0.445 332 H N -0.243 118.464 119.070 -0.605 0.000 2.380 332 H HA 0.165 4.716 4.556 -0.008 0.000 0.231 332 H C -1.985 172.909 175.328 -0.723 0.000 1.415 332 H CA -1.715 53.928 56.048 -0.674 0.000 1.433 332 H CB 1.462 30.667 29.762 -0.928 0.000 1.544 332 H HN 0.046 nan 8.280 nan 0.000 0.503 333 P HA -0.129 nan 4.420 nan 0.000 0.222 333 P C 1.063 178.203 177.300 -0.267 0.000 1.147 333 P CA 1.085 63.985 63.100 -0.333 0.000 0.790 333 P CB 0.558 32.109 31.700 -0.247 0.000 0.780 334 Q N -0.792 118.864 119.800 -0.240 0.000 2.198 334 Q HA 0.272 4.607 4.340 -0.008 0.000 0.209 334 Q C 1.319 177.220 176.000 -0.165 0.000 0.848 334 Q CA 0.376 56.083 55.803 -0.161 0.000 0.974 334 Q CB 0.366 29.044 28.738 -0.099 0.000 1.115 334 Q HN 0.208 nan 8.270 nan 0.000 0.494 335 G N 1.193 109.799 108.800 -0.323 0.000 2.552 335 G HA2 -0.334 3.622 3.960 -0.008 0.000 0.265 335 G HA3 -0.334 3.622 3.960 -0.008 0.000 0.265 335 G C -0.624 174.135 174.900 -0.234 0.000 1.234 335 G CA -0.261 44.620 45.100 -0.365 0.000 0.944 335 G HN 0.268 nan 8.290 nan 0.000 0.568 336 Y N 2.859 123.216 120.300 0.095 0.000 2.309 336 Y HA 0.471 5.016 4.550 -0.008 0.000 0.327 336 Y C -1.096 174.819 175.900 0.026 0.000 1.172 336 Y CA -1.059 57.083 58.100 0.070 0.000 1.280 336 Y CB 0.697 39.200 38.460 0.071 0.000 1.234 336 Y HN 0.409 nan 8.280 nan 0.000 0.512 337 P HA 0.070 nan 4.420 nan 0.000 0.275 337 P C -0.777 176.567 177.300 0.075 0.000 1.228 337 P CA -0.315 62.840 63.100 0.092 0.000 0.786 337 P CB 1.181 32.924 31.700 0.072 0.000 0.927 338 D N 0.000 120.429 120.400 0.048 0.000 6.856 338 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 338 D CA 0.000 54.020 54.000 0.033 0.000 0.868 338 D CB 0.000 40.816 40.800 0.026 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683