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 1pvv_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVSLAGRDLL CLQDYTAEEI WTILETAKMF KIWQKIGKPH RLLEGKTLAM DATA SEQUENCE IFQKPSTRTR VSFEVAMAHL GGHALYLNAQ DLQLRRGETI ADTARVLSRY DATA SEQUENCE VDAIMARVYD HKDVEDLAKY ATVPVINGLS DFSHPCQALA DYMTIWEKKG DATA SEQUENCE TIKGVKVVYV GDGNNVAHSL MIAGTKLGAD VVVATPEGYE PDEKVIKWAE DATA SEQUENCE QNAAESGGSF ELLHDPVKAV KDADVIYTDV WASMGQEAEA EERRKIFRPF DATA SEQUENCE QVNKDLVKHA KPDYMFMHCL PAHRGEEVTD DVIDSPNSVV WDQAENRLHA DATA SEQUENCE QKAVLALVMG GIK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.091 176.094 -0.005 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 2 V N 0.768 120.680 119.914 -0.003 0.000 3.130 2 V HA 0.908 5.027 4.120 -0.003 0.000 0.310 2 V C 0.232 176.320 176.094 -0.010 0.000 1.158 2 V CA -0.071 62.222 62.300 -0.012 0.000 1.029 2 V CB 1.451 33.260 31.823 -0.024 0.000 1.057 2 V HN 1.822 nan 8.190 nan 0.000 0.436 3 S N 0.382 116.073 115.700 -0.014 0.000 2.564 3 S HA 0.515 4.984 4.470 -0.003 0.000 0.278 3 S C 0.223 174.812 174.600 -0.019 0.000 1.333 3 S CA -0.350 57.846 58.200 -0.008 0.000 1.048 3 S CB 0.174 63.370 63.200 -0.006 0.000 0.900 3 S HN 0.735 nan 8.310 nan 0.000 0.505 4 L N 3.247 124.472 121.223 0.003 0.000 3.069 4 L HA 0.371 4.709 4.340 -0.003 0.000 0.271 4 L C 0.899 177.782 176.870 0.021 0.000 1.201 4 L CA -0.438 54.404 54.840 0.004 0.000 1.015 4 L CB -0.156 41.938 42.059 0.059 0.000 1.371 4 L HN 0.754 nan 8.230 nan 0.000 0.574 5 A N 0.322 123.154 122.820 0.019 0.000 2.566 5 A HA 0.350 4.669 4.320 -0.003 0.000 0.245 5 A C 1.507 179.104 177.584 0.020 0.000 1.056 5 A CA 1.071 53.126 52.037 0.029 0.000 0.757 5 A CB -0.291 18.724 19.000 0.025 0.000 0.979 5 A HN 0.693 nan 8.150 nan 0.000 0.508 6 G N 2.109 110.928 108.800 0.033 0.000 2.179 6 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.260 6 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.260 6 G C 0.468 175.381 174.900 0.021 0.000 0.977 6 G CA 0.391 45.505 45.100 0.024 0.000 0.641 6 G HN 0.853 nan 8.290 nan 0.000 0.533 7 R N 1.321 121.837 120.500 0.028 0.000 2.490 7 R HA 0.328 4.666 4.340 -0.003 0.000 0.280 7 R C -0.099 176.246 176.300 0.076 0.000 1.077 7 R CA -0.337 55.781 56.100 0.030 0.000 1.065 7 R CB 0.414 30.720 30.300 0.010 0.000 1.003 7 R HN 0.318 nan 8.270 nan 0.000 0.470 8 D N 1.653 122.096 120.400 0.070 0.000 2.339 8 D HA 0.140 4.778 4.640 -0.003 0.000 0.245 8 D C -0.136 176.273 176.300 0.181 0.000 1.115 8 D CA -0.248 53.805 54.000 0.088 0.000 0.917 8 D CB 1.164 41.993 40.800 0.048 0.000 1.192 8 D HN 0.059 nan 8.370 nan 0.000 0.428 9 L N 2.639 123.945 121.223 0.139 0.000 2.462 9 L HA 0.137 4.475 4.340 -0.003 0.000 0.255 9 L C -0.525 176.391 176.870 0.076 0.000 1.076 9 L CA -0.225 54.686 54.840 0.118 0.000 0.920 9 L CB 0.837 42.927 42.059 0.052 0.000 1.214 9 L HN 0.200 nan 8.230 nan 0.000 0.472 10 L N 2.659 123.949 121.223 0.111 0.000 2.362 10 L HA 0.439 4.778 4.340 -0.003 0.000 0.204 10 L C 0.363 177.387 176.870 0.256 0.000 1.060 10 L CA 0.638 55.569 54.840 0.152 0.000 0.827 10 L CB 0.242 42.376 42.059 0.124 0.000 1.027 10 L HN 0.658 nan 8.230 nan 0.000 0.474 11 C N -1.124 118.281 119.300 0.175 0.000 2.891 11 C HA 0.381 4.839 4.460 -0.003 0.000 0.342 11 C C 0.965 175.955 174.990 -0.001 0.000 1.126 11 C CA -0.799 58.296 59.018 0.129 0.000 1.322 11 C CB 0.618 28.509 27.740 0.252 0.000 1.763 11 C HN 0.211 nan 8.230 nan 0.000 0.491 12 L N 3.281 124.444 121.223 -0.099 0.000 2.552 12 L HA 0.081 4.419 4.340 -0.003 0.000 0.227 12 L C 2.293 179.102 176.870 -0.100 0.000 1.146 12 L CA 1.348 56.083 54.840 -0.175 0.000 0.858 12 L CB -1.015 40.910 42.059 -0.223 0.000 0.969 12 L HN 0.928 nan 8.230 nan 0.000 0.451 13 Q N 0.541 120.225 119.800 -0.193 0.000 2.224 13 Q HA -0.166 4.172 4.340 -0.003 0.000 0.203 13 Q C 1.227 177.059 176.000 -0.280 0.000 0.970 13 Q CA 1.457 57.024 55.803 -0.394 0.000 0.865 13 Q CB -0.133 28.011 28.738 -0.991 0.000 0.922 13 Q HN 0.604 nan 8.270 nan 0.000 0.445 14 D N -1.257 119.080 120.400 -0.105 0.000 2.370 14 D HA -0.064 4.575 4.640 -0.003 0.000 0.230 14 D C -0.798 175.502 176.300 0.001 0.000 1.143 14 D CA -0.209 53.752 54.000 -0.066 0.000 0.834 14 D CB -0.324 40.447 40.800 -0.048 0.000 0.944 14 D HN 0.120 nan 8.370 nan 0.000 0.504 15 Y N 1.100 121.313 120.300 -0.145 0.000 2.409 15 Y HA 0.300 4.848 4.550 -0.003 0.000 0.339 15 Y C 1.141 176.969 175.900 -0.120 0.000 1.033 15 Y CA -1.089 56.942 58.100 -0.116 0.000 1.094 15 Y CB 1.681 40.074 38.460 -0.111 0.000 1.210 15 Y HN -0.136 nan 8.280 nan 0.000 0.456 16 T N -1.302 113.239 114.554 -0.022 0.000 2.828 16 T HA 0.435 4.783 4.350 -0.003 0.000 0.290 16 T C 1.294 175.994 174.700 0.000 0.000 1.019 16 T CA -0.174 61.910 62.100 -0.026 0.000 1.031 16 T CB 1.284 70.128 68.868 -0.041 0.000 1.001 16 T HN 0.753 nan 8.240 nan 0.000 0.531 17 A N 0.081 122.898 122.820 -0.005 0.000 1.940 17 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 17 A C 2.275 179.923 177.584 0.105 0.000 1.176 17 A CA 1.871 53.917 52.037 0.014 0.000 0.631 17 A CB -1.080 17.962 19.000 0.069 0.000 0.814 17 A HN 1.036 nan 8.150 nan 0.000 0.446 18 E N -0.266 119.992 120.200 0.097 0.000 2.150 18 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 18 E C 1.835 178.489 176.600 0.091 0.000 0.985 18 E CA 1.120 57.591 56.400 0.118 0.000 0.814 18 E CB -0.107 29.621 29.700 0.046 0.000 0.752 18 E HN 0.749 nan 8.360 nan 0.000 0.466 19 E N 0.274 120.504 120.200 0.051 0.000 2.106 19 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 19 E C 2.107 178.770 176.600 0.105 0.000 0.984 19 E CA 1.076 57.517 56.400 0.069 0.000 0.806 19 E CB 0.007 29.720 29.700 0.023 0.000 0.750 19 E HN 0.386 nan 8.360 nan 0.000 0.458 20 I N -0.533 120.057 120.570 0.033 0.000 2.252 20 I HA -0.221 3.947 4.170 -0.003 0.000 0.245 20 I C 1.852 177.837 176.117 -0.220 0.000 1.102 20 I CA 1.018 62.236 61.300 -0.137 0.000 1.385 20 I CB -0.271 37.553 38.000 -0.294 0.000 1.064 20 I HN 0.232 nan 8.210 nan 0.000 0.414 21 W N 1.093 122.311 121.300 -0.136 0.000 2.392 21 W HA -0.167 4.491 4.660 -0.004 0.000 0.279 21 W C 2.697 179.114 176.519 -0.170 0.000 1.225 21 W CA 1.088 58.301 57.345 -0.220 0.000 1.233 21 W CB -0.489 28.828 29.460 -0.238 0.000 1.122 21 W HN 0.007 nan 8.180 nan 0.000 0.561 22 T N 0.868 115.486 114.554 0.107 0.000 2.746 22 T HA -0.216 4.133 4.350 -0.003 0.000 0.267 22 T C 1.643 176.351 174.700 0.014 0.000 1.039 22 T CA 1.598 63.727 62.100 0.049 0.000 1.142 22 T CB -0.380 68.512 68.868 0.039 0.000 0.866 22 T HN 0.070 nan 8.240 nan 0.000 0.444 23 I N 0.680 121.253 120.570 0.006 0.000 2.202 23 I HA -0.119 4.050 4.170 -0.003 0.000 0.242 23 I C 2.275 178.385 176.117 -0.011 0.000 1.091 23 I CA 1.152 62.448 61.300 -0.006 0.000 1.368 23 I CB -0.378 37.614 38.000 -0.013 0.000 1.058 23 I HN 0.193 nan 8.210 nan 0.000 0.410 24 L N 0.161 121.358 121.223 -0.043 0.000 2.056 24 L HA -0.189 4.149 4.340 -0.003 0.000 0.207 24 L C 2.460 179.440 176.870 0.183 0.000 1.078 24 L CA 1.520 56.374 54.840 0.025 0.000 0.749 24 L CB -0.679 41.242 42.059 -0.230 0.000 0.901 24 L HN 0.281 nan 8.230 nan 0.000 0.433 25 E N -0.299 119.970 120.200 0.116 0.000 2.077 25 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 25 E C 2.095 178.693 176.600 -0.004 0.000 0.989 25 E CA 1.783 58.277 56.400 0.157 0.000 0.800 25 E CB -0.046 29.700 29.700 0.076 0.000 0.746 25 E HN 0.394 nan 8.360 nan 0.000 0.452 26 T N 0.671 115.158 114.554 -0.111 0.000 2.788 26 T HA -0.149 4.199 4.350 -0.003 0.000 0.268 26 T C 1.951 176.404 174.700 -0.411 0.000 1.044 26 T CA 1.130 63.016 62.100 -0.357 0.000 1.139 26 T CB -0.211 68.454 68.868 -0.338 0.000 0.867 26 T HN 0.247 nan 8.240 nan 0.000 0.454 27 A N 1.579 124.331 122.820 -0.112 0.000 1.902 27 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 27 A C 2.226 179.808 177.584 -0.003 0.000 1.181 27 A CA 1.833 53.889 52.037 0.032 0.000 0.623 27 A CB -0.510 18.566 19.000 0.127 0.000 0.818 27 A HN 0.467 nan 8.150 nan 0.000 0.443 28 K N -0.763 119.652 120.400 0.025 0.000 2.097 28 K HA -0.138 4.180 4.320 -0.003 0.000 0.206 28 K C 2.129 178.610 176.600 -0.199 0.000 1.049 28 K CA 1.633 57.888 56.287 -0.054 0.000 0.933 28 K CB -0.244 32.275 32.500 0.031 0.000 0.717 28 K HN 0.573 nan 8.250 nan 0.000 0.442 29 M N -0.095 119.311 119.600 -0.322 0.000 2.086 29 M HA -0.160 4.319 4.480 -0.003 0.000 0.261 29 M C 1.450 177.244 176.300 -0.844 0.000 1.067 29 M CA 1.588 56.518 55.300 -0.616 0.000 1.116 29 M CB -0.129 32.016 32.600 -0.759 0.000 1.348 29 M HN 0.050 nan 8.290 nan 0.000 0.407 30 F N 1.198 120.715 119.950 -0.721 0.000 2.126 30 F HA -0.181 4.344 4.527 -0.004 0.000 0.299 30 F C 2.561 178.187 175.800 -0.290 0.000 1.096 30 F CA 1.625 59.278 58.000 -0.579 0.000 1.255 30 F CB -1.163 37.660 39.000 -0.295 0.000 0.997 30 F HN 0.252 nan 8.300 nan 0.000 0.479 31 K N 0.578 120.913 120.400 -0.109 0.000 2.057 31 K HA -0.153 4.166 4.320 -0.003 0.000 0.207 31 K C 2.143 178.655 176.600 -0.147 0.000 1.049 31 K CA 1.367 57.447 56.287 -0.344 0.000 0.931 31 K CB -0.289 31.837 32.500 -0.624 0.000 0.714 31 K HN 0.199 nan 8.250 nan 0.000 0.440 32 I N -0.081 120.424 120.570 -0.108 0.000 2.226 32 I HA -0.281 3.887 4.170 -0.003 0.000 0.245 32 I C 1.935 178.172 176.117 0.199 0.000 1.100 32 I CA 0.978 62.286 61.300 0.014 0.000 1.374 32 I CB -0.361 37.642 38.000 0.005 0.000 1.057 32 I HN 0.330 nan 8.210 nan 0.000 0.413 33 W N 1.036 122.343 121.300 0.012 0.000 2.335 33 W HA -0.248 4.417 4.660 0.008 0.000 0.311 33 W C 2.756 179.327 176.519 0.087 0.000 1.213 33 W CA 1.186 58.560 57.345 0.048 0.000 1.274 33 W CB -1.286 28.192 29.460 0.029 0.000 1.148 33 W HN 0.210 nan 8.180 nan 0.000 0.498 34 Q N 0.781 120.782 119.800 0.334 0.000 2.084 34 Q HA -0.165 4.173 4.340 -0.003 0.000 0.202 34 Q C 2.000 178.094 176.000 0.157 0.000 0.978 34 Q CA 1.818 57.780 55.803 0.265 0.000 0.844 34 Q CB -0.303 28.607 28.738 0.286 0.000 0.898 34 Q HN -0.083 nan 8.270 nan 0.000 0.426 35 K N 0.163 120.633 120.400 0.116 0.000 2.217 35 K HA -0.032 4.286 4.320 -0.003 0.000 0.202 35 K C 1.884 178.528 176.600 0.073 0.000 1.051 35 K CA 1.196 57.528 56.287 0.075 0.000 0.952 35 K CB -0.227 32.297 32.500 0.040 0.000 0.736 35 K HN 0.600 nan 8.250 nan 0.000 0.453 36 I N -3.698 116.931 120.570 0.098 0.000 3.883 36 I HA 0.302 4.470 4.170 -0.003 0.000 0.326 36 I C 0.740 176.889 176.117 0.053 0.000 1.283 36 I CA 0.403 61.746 61.300 0.071 0.000 1.161 36 I CB 0.098 38.146 38.000 0.080 0.000 1.012 36 I HN 0.100 nan 8.210 nan 0.000 0.421 37 G N 2.537 111.379 108.800 0.069 0.000 2.142 37 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.225 37 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.225 37 G C 0.137 175.050 174.900 0.021 0.000 1.015 37 G CA 0.271 45.393 45.100 0.035 0.000 0.716 37 G HN 0.647 nan 8.290 nan 0.000 0.508 38 K N 1.104 121.537 120.400 0.055 0.000 2.285 38 K HA 0.519 4.837 4.320 -0.003 0.000 0.286 38 K C -2.025 174.612 176.600 0.061 0.000 1.072 38 K CA -1.874 54.395 56.287 -0.030 0.000 0.913 38 K CB 1.139 33.519 32.500 -0.201 0.000 1.067 38 K HN 0.072 nan 8.250 nan 0.000 0.479 39 P HA 0.025 nan 4.420 nan 0.000 0.272 39 P C -1.156 176.141 177.300 -0.006 0.000 1.230 39 P CA 0.007 63.046 63.100 -0.101 0.000 0.788 39 P CB 0.370 32.002 31.700 -0.114 0.000 0.949 40 H N -0.581 118.495 119.070 0.009 0.000 2.927 40 H HA 0.264 4.819 4.556 -0.003 0.000 0.213 40 H C -0.551 174.818 175.328 0.069 0.000 1.363 40 H CA -0.496 55.605 56.048 0.088 0.000 1.369 40 H CB -0.406 29.556 29.762 0.333 0.000 2.040 40 H HN 0.269 nan 8.280 nan 0.000 0.544 41 R N 1.750 122.253 120.500 0.005 0.000 4.154 41 R HA 0.186 4.525 4.340 -0.003 0.000 0.186 41 R C 0.847 177.198 176.300 0.085 0.000 1.750 41 R CA -0.141 55.967 56.100 0.014 0.000 1.431 41 R CB 0.178 30.473 30.300 -0.009 0.000 1.383 41 R HN 0.388 nan 8.270 nan 0.000 0.788 42 L N 0.741 122.051 121.223 0.145 0.000 2.478 42 L HA -0.003 4.335 4.340 -0.003 0.000 0.223 42 L C 0.967 177.921 176.870 0.139 0.000 1.140 42 L CA 0.878 55.823 54.840 0.175 0.000 0.842 42 L CB 0.189 42.414 42.059 0.276 0.000 0.953 42 L HN 0.430 nan 8.230 nan 0.000 0.452 43 L N -0.316 120.977 121.223 0.116 0.000 3.209 43 L HA 0.224 4.562 4.340 -0.003 0.000 0.279 43 L C 0.197 177.120 176.870 0.088 0.000 1.301 43 L CA -0.365 54.539 54.840 0.106 0.000 1.004 43 L CB 0.352 42.478 42.059 0.113 0.000 1.402 43 L HN 0.022 nan 8.230 nan 0.000 0.577 44 E N 0.872 121.118 120.200 0.076 0.000 2.465 44 E HA 0.218 4.567 4.350 -0.003 0.000 0.260 44 E C 1.365 178.003 176.600 0.063 0.000 0.980 44 E CA 1.332 57.770 56.400 0.063 0.000 0.927 44 E CB 0.499 30.229 29.700 0.050 0.000 0.934 44 E HN 0.423 nan 8.360 nan 0.000 0.459 45 G N 3.685 112.523 108.800 0.063 0.000 2.179 45 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.260 45 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.260 45 G C -0.018 174.927 174.900 0.075 0.000 0.977 45 G CA 0.398 45.534 45.100 0.059 0.000 0.641 45 G HN 0.452 nan 8.290 nan 0.000 0.533 46 K N 1.047 121.499 120.400 0.088 0.000 2.087 46 K HA 0.680 4.999 4.320 -0.003 0.000 0.255 46 K C 0.434 177.104 176.600 0.117 0.000 0.988 46 K CA 0.416 56.761 56.287 0.096 0.000 0.915 46 K CB 1.501 34.058 32.500 0.095 0.000 1.043 46 K HN 0.554 nan 8.250 nan 0.000 0.457 47 T N -1.596 113.028 114.554 0.117 0.000 2.906 47 T HA 0.565 4.914 4.350 -0.003 0.000 0.295 47 T C -0.930 173.834 174.700 0.107 0.000 1.061 47 T CA -0.970 61.213 62.100 0.138 0.000 1.000 47 T CB 1.300 70.270 68.868 0.169 0.000 1.103 47 T HN 0.298 nan 8.240 nan 0.000 0.486 48 L N 2.324 123.600 121.223 0.089 0.000 2.343 48 L HA 0.798 5.136 4.340 -0.003 0.000 0.278 48 L C -0.091 176.803 176.870 0.039 0.000 0.996 48 L CA -0.682 54.193 54.840 0.058 0.000 0.831 48 L CB 0.969 43.065 42.059 0.062 0.000 1.232 48 L HN 1.053 nan 8.230 nan 0.000 0.413 49 A N 6.680 129.517 122.820 0.029 0.000 2.347 49 A HA 0.574 4.893 4.320 -0.003 0.000 0.287 49 A C -0.174 177.392 177.584 -0.029 0.000 1.199 49 A CA -0.259 51.790 52.037 0.021 0.000 0.851 49 A CB -0.153 18.865 19.000 0.030 0.000 1.118 49 A HN 0.779 nan 8.150 nan 0.000 0.525 50 M N 3.895 123.498 119.600 0.006 0.000 2.063 50 M HA 0.344 4.823 4.480 -0.003 0.000 0.348 50 M C -0.859 175.423 176.300 -0.031 0.000 1.180 50 M CA 0.299 55.586 55.300 -0.022 0.000 1.059 50 M CB 0.686 33.432 32.600 0.243 0.000 1.544 50 M HN 0.510 nan 8.290 nan 0.000 0.447 51 I N 3.761 124.207 120.570 -0.206 0.000 2.312 51 I HA 0.374 4.543 4.170 -0.003 0.000 0.290 51 I C -0.966 174.989 176.117 -0.270 0.000 1.008 51 I CA -0.266 60.941 61.300 -0.155 0.000 1.226 51 I CB 0.596 38.523 38.000 -0.123 0.000 1.371 51 I HN 0.499 nan 8.210 nan 0.000 0.468 52 F N 4.565 124.468 119.950 -0.077 0.000 2.482 52 F HA 0.365 4.889 4.527 -0.004 0.000 0.331 52 F C 1.137 176.944 175.800 0.011 0.000 1.115 52 F CA -0.334 57.663 58.000 -0.005 0.000 0.955 52 F CB 1.830 40.892 39.000 0.105 0.000 1.136 52 F HN 0.434 nan 8.300 nan 0.000 0.452 53 Q N 1.463 121.380 119.800 0.196 0.000 2.317 53 Q HA 0.199 4.538 4.340 -0.003 0.000 0.220 53 Q C -0.262 175.872 176.000 0.224 0.000 0.873 53 Q CA 0.355 56.288 55.803 0.217 0.000 0.936 53 Q CB 1.001 29.904 28.738 0.274 0.000 1.105 53 Q HN 0.525 nan 8.270 nan 0.000 0.520 54 K N 0.537 121.037 120.400 0.167 0.000 2.482 54 K HA 0.404 4.723 4.320 -0.003 0.000 0.257 54 K C -2.761 173.933 176.600 0.156 0.000 0.969 54 K CA -2.033 54.315 56.287 0.101 0.000 0.842 54 K CB 1.733 34.177 32.500 -0.093 0.000 1.359 54 K HN -0.244 nan 8.250 nan 0.000 0.441 55 P HA -0.026 nan 4.420 nan 0.000 0.264 55 P C -1.135 176.191 177.300 0.044 0.000 1.179 55 P CA 0.054 63.182 63.100 0.047 0.000 0.763 55 P CB 0.600 32.322 31.700 0.037 0.000 0.806 56 S N 0.763 116.441 115.700 -0.037 0.000 2.562 56 S HA 0.422 4.890 4.470 -0.003 0.000 0.274 56 S C 0.322 174.874 174.600 -0.080 0.000 1.160 56 S CA -0.457 57.743 58.200 -0.000 0.000 0.933 56 S CB 0.947 64.235 63.200 0.147 0.000 1.100 56 S HN 0.320 nan 8.310 nan 0.000 0.468 57 T N 4.049 118.595 114.554 -0.014 0.000 3.053 57 T HA 0.188 4.536 4.350 -0.003 0.000 0.236 57 T C 1.802 176.512 174.700 0.017 0.000 0.996 57 T CA 0.337 62.422 62.100 -0.025 0.000 1.185 57 T CB -0.192 68.673 68.868 -0.006 0.000 0.892 57 T HN 0.544 nan 8.240 nan 0.000 0.432 58 R N 0.805 121.346 120.500 0.067 0.000 2.062 58 R HA 0.012 4.351 4.340 -0.003 0.000 0.231 58 R C 2.722 179.109 176.300 0.145 0.000 1.136 58 R CA 1.714 57.866 56.100 0.087 0.000 0.948 58 R CB -0.637 29.723 30.300 0.100 0.000 0.845 58 R HN 0.217 nan 8.270 nan 0.000 0.430 59 T N 0.510 115.213 114.554 0.248 0.000 2.746 59 T HA -0.163 4.186 4.350 -0.003 0.000 0.267 59 T C 1.680 176.696 174.700 0.527 0.000 1.039 59 T CA 1.589 63.945 62.100 0.426 0.000 1.142 59 T CB -0.193 68.947 68.868 0.454 0.000 0.866 59 T HN 0.136 nan 8.240 nan 0.000 0.444 60 R N 1.493 122.215 120.500 0.369 0.000 2.103 60 R HA -0.085 4.253 4.340 -0.003 0.000 0.234 60 R C 2.421 178.787 176.300 0.110 0.000 1.132 60 R CA 2.302 58.490 56.100 0.147 0.000 0.925 60 R CB -1.192 28.908 30.300 -0.333 0.000 0.842 60 R HN 0.358 nan 8.270 nan 0.000 0.430 61 V N 0.266 120.192 119.914 0.020 0.000 2.788 61 V HA -0.022 4.097 4.120 -0.003 0.000 0.251 61 V C 1.918 178.000 176.094 -0.020 0.000 1.068 61 V CA 1.841 64.126 62.300 -0.024 0.000 1.090 61 V CB -0.375 31.408 31.823 -0.067 0.000 0.710 61 V HN 0.615 nan 8.190 nan 0.000 0.467 62 S N 0.036 115.726 115.700 -0.016 0.000 2.382 62 S HA -0.153 4.315 4.470 -0.003 0.000 0.228 62 S C 1.832 176.333 174.600 -0.166 0.000 1.027 62 S CA 1.780 59.904 58.200 -0.127 0.000 0.991 62 S CB -0.978 62.121 63.200 -0.168 0.000 0.823 62 S HN 0.586 nan 8.310 nan 0.000 0.469 63 F N 1.947 121.909 119.950 0.020 0.000 2.234 63 F HA 0.194 4.719 4.527 -0.004 0.000 0.296 63 F C 2.743 178.537 175.800 -0.010 0.000 1.089 63 F CA 1.209 59.225 58.000 0.027 0.000 1.343 63 F CB -0.342 38.709 39.000 0.085 0.000 1.040 63 F HN 0.285 nan 8.300 nan 0.000 0.498 64 E N 0.104 120.397 120.200 0.155 0.000 2.072 64 E HA -0.141 4.207 4.350 -0.003 0.000 0.191 64 E C 2.210 178.782 176.600 -0.047 0.000 0.985 64 E CA 1.152 57.579 56.400 0.045 0.000 0.801 64 E CB -0.026 29.679 29.700 0.008 0.000 0.750 64 E HN 0.157 nan 8.360 nan 0.000 0.452 65 V N 1.192 121.037 119.914 -0.115 0.000 2.358 65 V HA -0.240 3.879 4.120 -0.003 0.000 0.246 65 V C 2.429 178.297 176.094 -0.378 0.000 1.047 65 V CA 1.679 63.816 62.300 -0.272 0.000 1.035 65 V CB -0.721 30.905 31.823 -0.329 0.000 0.658 65 V HN 0.435 nan 8.190 nan 0.000 0.452 66 A N -0.324 122.344 122.820 -0.254 0.000 1.908 66 A HA -0.251 4.068 4.320 -0.003 0.000 0.218 66 A C 2.233 179.783 177.584 -0.057 0.000 1.181 66 A CA 2.165 54.097 52.037 -0.176 0.000 0.627 66 A CB -0.482 18.443 19.000 -0.126 0.000 0.818 66 A HN 0.406 nan 8.150 nan 0.000 0.445 67 M N -0.552 119.048 119.600 -0.001 0.000 2.175 67 M HA -0.089 4.389 4.480 -0.003 0.000 0.264 67 M C 2.523 178.844 176.300 0.035 0.000 1.063 67 M CA 1.481 56.806 55.300 0.042 0.000 1.119 67 M CB -1.566 31.068 32.600 0.055 0.000 1.377 67 M HN 0.500 nan 8.290 nan 0.000 0.415 68 A N -0.384 122.437 122.820 0.002 0.000 1.883 68 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 68 A C 1.903 179.551 177.584 0.107 0.000 1.186 68 A CA 1.794 53.858 52.037 0.045 0.000 0.624 68 A CB -1.035 17.982 19.000 0.029 0.000 0.822 68 A HN 0.453 nan 8.150 nan 0.000 0.444 69 H N -0.300 118.743 119.070 -0.045 0.000 2.387 69 H HA -0.007 4.548 4.556 -0.002 0.000 0.299 69 H C 1.669 176.904 175.328 -0.155 0.000 1.099 69 H CA 1.334 57.313 56.048 -0.114 0.000 1.315 69 H CB -0.444 29.272 29.762 -0.077 0.000 1.380 69 H HN 0.409 nan 8.280 nan 0.000 0.513 70 L N -0.610 120.652 121.223 0.065 0.000 2.599 70 L HA 0.104 4.442 4.340 -0.003 0.000 0.230 70 L C 1.487 178.386 176.870 0.048 0.000 1.141 70 L CA 0.575 55.443 54.840 0.045 0.000 0.877 70 L CB 0.014 42.114 42.059 0.067 0.000 1.009 70 L HN 0.485 nan 8.230 nan 0.000 0.447 71 G N -0.646 108.178 108.800 0.041 0.000 2.176 71 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.253 71 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.253 71 G C 0.497 175.440 174.900 0.071 0.000 0.979 71 G CA -0.034 45.093 45.100 0.046 0.000 0.641 71 G HN 0.525 nan 8.290 nan 0.000 0.530 72 G N -1.219 107.634 108.800 0.088 0.000 3.008 72 G HA2 0.656 4.614 3.960 -0.003 0.000 0.181 72 G HA3 0.656 4.614 3.960 -0.003 0.000 0.181 72 G C -0.673 174.325 174.900 0.164 0.000 1.309 72 G CA 0.040 45.210 45.100 0.117 0.000 1.009 72 G HN 1.136 nan 8.290 nan 0.000 0.584 73 H N -1.288 117.817 119.070 0.059 0.000 2.877 73 H HA 0.638 5.192 4.556 -0.003 0.000 0.347 73 H C -0.499 174.873 175.328 0.074 0.000 1.042 73 H CA -0.187 55.896 56.048 0.059 0.000 1.276 73 H CB 1.381 31.172 29.762 0.048 0.000 1.681 73 H HN 0.638 nan 8.280 nan 0.000 0.521 74 A N 4.764 127.352 122.820 -0.386 0.000 2.309 74 A HA 0.549 4.867 4.320 -0.003 0.000 0.298 74 A C -1.143 176.183 177.584 -0.429 0.000 1.165 74 A CA -0.629 51.260 52.037 -0.247 0.000 0.821 74 A CB 0.283 19.248 19.000 -0.058 0.000 1.102 74 A HN 0.555 nan 8.150 nan 0.000 0.500 75 L N 2.311 123.467 121.223 -0.112 0.000 2.275 75 L HA 0.287 4.626 4.340 -0.003 0.000 0.288 75 L C -0.348 176.593 176.870 0.118 0.000 1.046 75 L CA -0.152 54.706 54.840 0.028 0.000 0.805 75 L CB 0.870 42.991 42.059 0.104 0.000 1.193 75 L HN 0.652 nan 8.230 nan 0.000 0.426 76 Y N 4.816 125.134 120.300 0.031 0.000 2.477 76 Y HA 0.522 5.070 4.550 -0.003 0.000 0.349 76 Y C -1.021 174.933 175.900 0.090 0.000 0.977 76 Y CA -0.798 57.346 58.100 0.073 0.000 1.214 76 Y CB 0.564 39.025 38.460 0.001 0.000 1.124 76 Y HN 0.384 nan 8.280 nan 0.000 0.521 77 L N 7.474 128.480 121.223 -0.362 0.000 2.335 77 L HA 0.258 4.596 4.340 -0.003 0.000 0.268 77 L C -0.103 176.527 176.870 -0.399 0.000 1.037 77 L CA -0.632 54.028 54.840 -0.301 0.000 0.895 77 L CB 0.317 42.316 42.059 -0.099 0.000 1.266 77 L HN 0.686 nan 8.230 nan 0.000 0.439 78 N N 1.698 120.039 118.700 -0.598 0.000 2.468 78 N HA 0.021 4.760 4.740 -0.003 0.000 0.265 78 N C 1.159 176.610 175.510 -0.099 0.000 1.199 78 N CA 0.547 53.423 53.050 -0.289 0.000 0.928 78 N CB 1.579 39.953 38.487 -0.190 0.000 1.059 78 N HN 0.659 nan 8.380 nan 0.000 0.467 79 A N 4.046 126.857 122.820 -0.015 0.000 2.084 79 A HA -0.179 4.139 4.320 -0.003 0.000 0.221 79 A C 1.847 179.435 177.584 0.005 0.000 1.161 79 A CA 1.168 53.206 52.037 0.002 0.000 0.653 79 A CB -0.158 18.863 19.000 0.036 0.000 0.802 79 A HN 0.731 nan 8.150 nan 0.000 0.457 80 Q N -0.031 119.777 119.800 0.013 0.000 2.297 80 Q HA -0.086 4.252 4.340 -0.003 0.000 0.204 80 Q C 0.684 176.685 176.000 0.001 0.000 0.962 80 Q CA 1.173 56.985 55.803 0.015 0.000 0.879 80 Q CB -0.215 28.542 28.738 0.031 0.000 0.947 80 Q HN 0.647 nan 8.270 nan 0.000 0.462 81 D N -0.714 119.675 120.400 -0.018 0.000 2.360 81 D HA 0.118 4.756 4.640 -0.003 0.000 0.210 81 D C 0.410 176.699 176.300 -0.018 0.000 1.047 81 D CA 0.103 54.091 54.000 -0.020 0.000 0.854 81 D CB 0.678 41.454 40.800 -0.040 0.000 0.936 81 D HN 0.179 nan 8.370 nan 0.000 0.514 82 L N 0.542 121.754 121.223 -0.018 0.000 2.400 82 L HA 0.218 4.557 4.340 -0.003 0.000 0.264 82 L C 1.491 178.360 176.870 -0.003 0.000 1.061 82 L CA -0.699 54.135 54.840 -0.009 0.000 0.799 82 L CB 0.959 43.011 42.059 -0.011 0.000 1.240 82 L HN -0.341 nan 8.230 nan 0.000 0.461 83 Q N 0.467 120.268 119.800 0.001 0.000 2.482 83 Q HA 0.034 4.372 4.340 -0.003 0.000 0.209 83 Q C 1.855 177.853 176.000 -0.004 0.000 0.961 83 Q CA 0.504 56.307 55.803 0.000 0.000 0.945 83 Q CB 0.074 28.814 28.738 0.003 0.000 1.012 83 Q HN 0.639 nan 8.270 nan 0.000 0.515 84 L N 0.207 121.428 121.223 -0.005 0.000 2.043 84 L HA -0.236 4.103 4.340 -0.003 0.000 0.212 84 L C 2.673 179.540 176.870 -0.005 0.000 1.075 84 L CA 1.281 56.117 54.840 -0.007 0.000 0.752 84 L CB -0.401 41.655 42.059 -0.004 0.000 0.891 84 L HN 0.208 nan 8.230 nan 0.000 0.432 85 R N 0.404 120.903 120.500 -0.002 0.000 2.105 85 R HA -0.142 4.196 4.340 -0.003 0.000 0.239 85 R C 1.570 177.868 176.300 -0.003 0.000 1.135 85 R CA 1.248 57.348 56.100 -0.000 0.000 0.967 85 R CB -0.018 30.284 30.300 0.003 0.000 0.861 85 R HN 0.321 nan 8.270 nan 0.000 0.442 86 R N -0.805 119.693 120.500 -0.004 0.000 2.426 86 R HA 0.126 4.464 4.340 -0.003 0.000 0.263 86 R C 0.925 177.220 176.300 -0.008 0.000 0.961 86 R CA 0.656 56.753 56.100 -0.005 0.000 1.086 86 R CB 0.698 30.996 30.300 -0.003 0.000 1.186 86 R HN 0.516 nan 8.270 nan 0.000 0.537 87 G N 1.098 109.891 108.800 -0.011 0.000 2.238 87 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.217 87 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.217 87 G C 0.115 175.003 174.900 -0.020 0.000 0.996 87 G CA -0.039 45.052 45.100 -0.015 0.000 0.632 87 G HN 0.424 nan 8.290 nan 0.000 0.503 88 E N 2.346 122.534 120.200 -0.020 0.000 2.452 88 E HA 0.400 4.748 4.350 -0.003 0.000 0.261 88 E C 1.298 177.875 176.600 -0.038 0.000 0.987 88 E CA 0.491 56.874 56.400 -0.028 0.000 0.926 88 E CB 0.320 30.007 29.700 -0.021 0.000 0.934 88 E HN 0.498 nan 8.360 nan 0.000 0.452 89 T N 1.907 116.426 114.554 -0.057 0.000 2.860 89 T HA 0.101 4.450 4.350 -0.003 0.000 0.299 89 T C 1.588 176.241 174.700 -0.079 0.000 1.045 89 T CA -0.493 61.562 62.100 -0.075 0.000 1.071 89 T CB 0.624 69.424 68.868 -0.114 0.000 0.985 89 T HN 0.539 nan 8.240 nan 0.000 0.537 90 I N 1.685 122.216 120.570 -0.065 0.000 2.127 90 I HA -0.200 3.968 4.170 -0.003 0.000 0.241 90 I C 3.048 179.116 176.117 -0.082 0.000 1.075 90 I CA 1.788 63.065 61.300 -0.039 0.000 1.334 90 I CB -1.059 36.947 38.000 0.010 0.000 1.040 90 I HN 0.910 nan 8.210 nan 0.000 0.405 91 A N 0.679 123.355 122.820 -0.240 0.000 1.884 91 A HA -0.307 4.011 4.320 -0.003 0.000 0.219 91 A C 1.941 179.343 177.584 -0.303 0.000 1.197 91 A CA 2.531 54.219 52.037 -0.581 0.000 0.637 91 A CB -0.788 17.398 19.000 -1.356 0.000 0.827 91 A HN 0.388 nan 8.150 nan 0.000 0.450 92 D N -1.191 119.072 120.400 -0.228 0.000 2.144 92 D HA -0.098 4.541 4.640 -0.003 0.000 0.200 92 D C 2.287 178.538 176.300 -0.082 0.000 0.978 92 D CA 1.961 55.880 54.000 -0.136 0.000 0.833 92 D CB -0.471 40.264 40.800 -0.108 0.000 0.961 92 D HN 0.634 nan 8.370 nan 0.000 0.470 93 T N -1.386 113.131 114.554 -0.062 0.000 2.942 93 T HA 0.086 4.435 4.350 -0.003 0.000 0.265 93 T C 2.017 176.705 174.700 -0.020 0.000 1.062 93 T CA 1.212 63.295 62.100 -0.028 0.000 1.139 93 T CB -0.104 68.756 68.868 -0.012 0.000 0.883 93 T HN 0.024 nan 8.240 nan 0.000 0.468 94 A N 1.648 124.461 122.820 -0.012 0.000 1.902 94 A HA 0.026 4.344 4.320 -0.003 0.000 0.217 94 A C 2.525 180.107 177.584 -0.003 0.000 1.181 94 A CA 1.623 53.669 52.037 0.015 0.000 0.623 94 A CB -0.707 18.339 19.000 0.077 0.000 0.818 94 A HN 0.510 nan 8.150 nan 0.000 0.443 95 R N -1.112 119.375 120.500 -0.021 0.000 2.073 95 R HA -0.066 4.272 4.340 -0.003 0.000 0.234 95 R C 2.126 178.365 176.300 -0.101 0.000 1.134 95 R CA 1.487 57.561 56.100 -0.044 0.000 0.952 95 R CB -0.667 29.600 30.300 -0.055 0.000 0.850 95 R HN 0.371 nan 8.270 nan 0.000 0.433 96 V N 0.118 119.965 119.914 -0.112 0.000 2.379 96 V HA -0.148 3.970 4.120 -0.003 0.000 0.245 96 V C 1.735 177.651 176.094 -0.297 0.000 1.044 96 V CA 1.416 63.592 62.300 -0.207 0.000 1.036 96 V CB -0.240 31.517 31.823 -0.111 0.000 0.664 96 V HN 0.216 nan 8.190 nan 0.000 0.453 97 L N 0.454 121.617 121.223 -0.100 0.000 2.079 97 L HA -0.129 4.209 4.340 -0.003 0.000 0.210 97 L C 2.699 179.533 176.870 -0.060 0.000 1.081 97 L CA 2.304 57.137 54.840 -0.011 0.000 0.752 97 L CB -1.324 40.757 42.059 0.036 0.000 0.896 97 L HN 0.350 nan 8.230 nan 0.000 0.433 98 S N -0.912 114.740 115.700 -0.080 0.000 2.440 98 S HA -0.143 4.325 4.470 -0.003 0.000 0.238 98 S C 1.789 176.329 174.600 -0.101 0.000 1.010 98 S CA 0.790 58.953 58.200 -0.061 0.000 0.972 98 S CB -0.165 63.009 63.200 -0.044 0.000 0.774 98 S HN 0.347 nan 8.310 nan 0.000 0.501 99 R N -0.496 119.853 120.500 -0.251 0.000 2.300 99 R HA 0.204 4.542 4.340 -0.003 0.000 0.199 99 R C 0.578 176.767 176.300 -0.186 0.000 0.920 99 R CA 0.485 56.419 56.100 -0.277 0.000 1.046 99 R CB -0.260 29.793 30.300 -0.412 0.000 0.984 99 R HN 0.485 nan 8.270 nan 0.000 0.493 100 Y N -1.034 119.278 120.300 0.020 0.000 2.664 100 Y HA 0.153 4.701 4.550 -0.003 0.000 0.278 100 Y C 1.237 177.156 175.900 0.032 0.000 1.130 100 Y CA -0.832 57.283 58.100 0.024 0.000 1.260 100 Y CB -0.176 38.298 38.460 0.023 0.000 1.369 100 Y HN -0.236 nan 8.280 nan 0.000 0.499 101 V N -2.006 118.020 119.914 0.187 0.000 3.193 101 V HA 0.487 4.605 4.120 -0.003 0.000 0.320 101 V C 0.231 176.378 176.094 0.087 0.000 1.112 101 V CA -0.638 61.741 62.300 0.131 0.000 1.026 101 V CB 1.979 33.872 31.823 0.117 0.000 1.128 101 V HN 0.123 nan 8.190 nan 0.000 0.452 102 D N 0.553 121.001 120.400 0.081 0.000 2.407 102 D HA 0.530 5.168 4.640 -0.003 0.000 0.208 102 D C 0.465 176.800 176.300 0.059 0.000 1.083 102 D CA 1.202 55.242 54.000 0.068 0.000 0.844 102 D CB 1.554 42.399 40.800 0.076 0.000 0.967 102 D HN 0.948 nan 8.370 nan 0.000 0.506 103 A N 0.393 123.245 122.820 0.054 0.000 2.586 103 A HA 0.670 4.988 4.320 -0.003 0.000 0.290 103 A C -1.756 175.836 177.584 0.013 0.000 1.086 103 A CA -0.579 51.480 52.037 0.037 0.000 0.665 103 A CB 1.181 20.212 19.000 0.052 0.000 1.279 103 A HN 0.012 nan 8.150 nan 0.000 0.423 104 I N 1.323 121.881 120.570 -0.019 0.000 2.533 104 I HA 0.483 4.651 4.170 -0.003 0.000 0.290 104 I C -0.522 175.517 176.117 -0.131 0.000 1.056 104 I CA -0.427 60.838 61.300 -0.059 0.000 1.057 104 I CB 2.129 40.101 38.000 -0.047 0.000 1.240 104 I HN 0.686 nan 8.210 nan 0.000 0.423 105 M N 5.841 125.307 119.600 -0.224 0.000 2.311 105 M HA 0.754 5.232 4.480 -0.003 0.000 0.325 105 M C -1.449 174.620 176.300 -0.385 0.000 1.061 105 M CA -0.453 54.613 55.300 -0.390 0.000 0.957 105 M CB 1.634 33.782 32.600 -0.752 0.000 1.646 105 M HN 0.678 nan 8.290 nan 0.000 0.434 106 A N 4.636 127.251 122.820 -0.342 0.000 2.355 106 A HA 0.829 5.147 4.320 -0.003 0.000 0.317 106 A C -0.974 176.386 177.584 -0.374 0.000 1.094 106 A CA -0.705 51.130 52.037 -0.337 0.000 0.764 106 A CB 1.124 20.006 19.000 -0.197 0.000 1.230 106 A HN 0.746 nan 8.150 nan 0.000 0.448 107 R N 2.114 122.324 120.500 -0.484 0.000 2.358 107 R HA 0.626 4.964 4.340 -0.003 0.000 0.309 107 R C -1.946 174.232 176.300 -0.205 0.000 1.026 107 R CA -0.474 55.390 56.100 -0.394 0.000 0.909 107 R CB 0.285 30.220 30.300 -0.608 0.000 1.153 107 R HN 0.555 nan 8.270 nan 0.000 0.515 108 V N 4.890 124.727 119.914 -0.128 0.000 3.040 108 V HA 0.383 4.501 4.120 -0.003 0.000 0.312 108 V C -0.058 176.018 176.094 -0.029 0.000 1.115 108 V CA -0.603 61.684 62.300 -0.023 0.000 0.998 108 V CB 2.043 33.866 31.823 -0.001 0.000 1.042 108 V HN 0.749 nan 8.190 nan 0.000 0.433 109 Y N 0.727 121.046 120.300 0.032 0.000 2.144 109 Y HA 0.068 4.616 4.550 -0.003 0.000 0.279 109 Y C 1.302 177.247 175.900 0.076 0.000 1.099 109 Y CA 1.367 59.499 58.100 0.053 0.000 1.087 109 Y CB -0.014 38.475 38.460 0.048 0.000 1.007 109 Y HN 0.681 nan 8.280 nan 0.000 0.482 110 D N -0.627 119.932 120.400 0.265 0.000 2.317 110 D HA 0.001 4.639 4.640 -0.003 0.000 0.252 110 D C 0.855 177.252 176.300 0.162 0.000 1.174 110 D CA 0.160 54.270 54.000 0.184 0.000 0.866 110 D CB 0.558 41.432 40.800 0.123 0.000 1.127 110 D HN 0.239 nan 8.370 nan 0.000 0.467 111 H N 3.853 122.976 119.070 0.089 0.000 2.426 111 H HA -0.134 4.421 4.556 -0.003 0.000 0.298 111 H C 1.725 177.070 175.328 0.028 0.000 1.107 111 H CA 1.855 57.947 56.048 0.073 0.000 1.298 111 H CB 0.450 30.270 29.762 0.097 0.000 1.377 111 H HN 0.365 nan 8.280 nan 0.000 0.519 112 K N 0.233 120.668 120.400 0.058 0.000 2.209 112 K HA -0.159 4.159 4.320 -0.003 0.000 0.204 112 K C 1.034 177.618 176.600 -0.026 0.000 1.048 112 K CA 1.626 57.910 56.287 -0.006 0.000 0.940 112 K CB -0.011 32.500 32.500 0.018 0.000 0.729 112 K HN 0.375 nan 8.250 nan 0.000 0.451 113 D N 0.198 120.594 120.400 -0.006 0.000 2.117 113 D HA -0.134 4.504 4.640 -0.003 0.000 0.198 113 D C 1.662 177.935 176.300 -0.046 0.000 0.982 113 D CA 0.793 54.791 54.000 -0.003 0.000 0.828 113 D CB -0.025 40.791 40.800 0.027 0.000 0.967 113 D HN 0.050 nan 8.370 nan 0.000 0.464 114 V N 0.514 120.361 119.914 -0.111 0.000 3.129 114 V HA -0.066 4.052 4.120 -0.003 0.000 0.259 114 V C 1.618 177.604 176.094 -0.179 0.000 1.116 114 V CA 1.188 63.400 62.300 -0.147 0.000 1.127 114 V CB -0.125 31.593 31.823 -0.175 0.000 0.742 114 V HN 0.101 nan 8.190 nan 0.000 0.474 115 E N -0.284 119.779 120.200 -0.228 0.000 2.106 115 E HA -0.192 4.156 4.350 -0.003 0.000 0.192 115 E C 1.760 178.297 176.600 -0.106 0.000 0.984 115 E CA 1.465 57.762 56.400 -0.172 0.000 0.806 115 E CB -0.071 29.539 29.700 -0.150 0.000 0.750 115 E HN 0.593 nan 8.360 nan 0.000 0.458 116 D N 0.567 120.935 120.400 -0.053 0.000 2.144 116 D HA -0.117 4.521 4.640 -0.003 0.000 0.200 116 D C 1.899 178.245 176.300 0.077 0.000 0.978 116 D CA 0.494 54.509 54.000 0.024 0.000 0.833 116 D CB -0.092 40.789 40.800 0.135 0.000 0.961 116 D HN 0.031 nan 8.370 nan 0.000 0.470 117 L N 1.205 122.449 121.223 0.035 0.000 1.990 117 L HA -0.160 4.179 4.340 -0.003 0.000 0.213 117 L C 2.356 179.228 176.870 0.003 0.000 1.072 117 L CA 1.615 56.474 54.840 0.031 0.000 0.755 117 L CB -1.254 40.793 42.059 -0.019 0.000 0.889 117 L HN -0.035 nan 8.230 nan 0.000 0.432 118 A N -1.105 121.687 122.820 -0.047 0.000 1.933 118 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 118 A C 2.435 179.966 177.584 -0.089 0.000 1.175 118 A CA 1.877 53.880 52.037 -0.056 0.000 0.628 118 A CB -0.501 18.462 19.000 -0.061 0.000 0.814 118 A HN 0.451 nan 8.150 nan 0.000 0.444 119 K N -1.617 118.684 120.400 -0.165 0.000 2.026 119 K HA -0.185 4.134 4.320 -0.003 0.000 0.208 119 K C 1.577 177.961 176.600 -0.360 0.000 1.048 119 K CA 1.908 57.997 56.287 -0.330 0.000 0.929 119 K CB -0.322 31.854 32.500 -0.540 0.000 0.713 119 K HN 0.506 nan 8.250 nan 0.000 0.439 120 Y N 0.061 120.343 120.300 -0.031 0.000 2.517 120 Y HA 0.286 4.835 4.550 -0.003 0.000 0.281 120 Y C 0.795 176.675 175.900 -0.033 0.000 1.125 120 Y CA 0.071 58.153 58.100 -0.031 0.000 1.283 120 Y CB 0.116 38.557 38.460 -0.032 0.000 1.042 120 Y HN 0.062 nan 8.280 nan 0.000 0.547 121 A N 0.160 123.029 122.820 0.081 0.000 2.316 121 A HA 0.389 4.707 4.320 -0.003 0.000 0.284 121 A C 1.093 178.687 177.584 0.016 0.000 1.115 121 A CA 0.158 52.219 52.037 0.040 0.000 0.812 121 A CB 0.078 19.091 19.000 0.021 0.000 1.064 121 A HN 0.342 nan 8.150 nan 0.000 0.489 122 T N -0.949 113.610 114.554 0.009 0.000 3.163 122 T HA 0.360 4.709 4.350 -0.003 0.000 0.252 122 T C 0.388 175.091 174.700 0.005 0.000 1.056 122 T CA 0.463 62.565 62.100 0.003 0.000 0.947 122 T CB -1.376 67.492 68.868 -0.000 0.000 1.016 122 T HN 1.234 nan 8.240 nan 0.000 0.554 123 V N -2.760 117.159 119.914 0.008 0.000 3.019 123 V HA 0.781 4.899 4.120 -0.003 0.000 0.317 123 V C -3.150 172.953 176.094 0.014 0.000 1.094 123 V CA -3.375 58.934 62.300 0.015 0.000 1.000 123 V CB 1.392 33.228 31.823 0.022 0.000 1.060 123 V HN -0.158 nan 8.190 nan 0.000 0.443 124 P HA 0.319 nan 4.420 nan 0.000 0.268 124 P C -0.854 176.455 177.300 0.013 0.000 1.205 124 P CA 0.064 63.181 63.100 0.027 0.000 0.771 124 P CB 0.764 32.493 31.700 0.049 0.000 0.858 125 V N 4.985 124.902 119.914 0.005 0.000 2.540 125 V HA 0.404 4.522 4.120 -0.003 0.000 0.302 125 V C 0.165 176.250 176.094 -0.015 0.000 1.035 125 V CA -0.456 61.831 62.300 -0.022 0.000 0.873 125 V CB 1.510 33.312 31.823 -0.035 0.000 0.992 125 V HN 0.375 nan 8.190 nan 0.000 0.428 126 I N 3.976 124.516 120.570 -0.050 0.000 2.378 126 I HA 0.369 4.537 4.170 -0.003 0.000 0.291 126 I C -0.042 176.019 176.117 -0.093 0.000 0.992 126 I CA -0.616 60.662 61.300 -0.036 0.000 1.154 126 I CB 1.762 39.753 38.000 -0.016 0.000 1.315 126 I HN 0.543 nan 8.210 nan 0.000 0.448 127 N N 4.819 123.505 118.700 -0.024 0.000 2.399 127 N HA 0.126 4.864 4.740 -0.003 0.000 0.259 127 N C 0.897 176.411 175.510 0.006 0.000 1.160 127 N CA -0.012 53.027 53.050 -0.019 0.000 0.946 127 N CB 1.321 39.854 38.487 0.076 0.000 1.156 127 N HN 0.778 nan 8.380 nan 0.000 0.489 128 G N 2.564 111.302 108.800 -0.102 0.000 2.880 128 G HA2 0.242 4.200 3.960 -0.003 0.000 0.209 128 G HA3 0.242 4.200 3.960 -0.003 0.000 0.209 128 G C 0.183 175.060 174.900 -0.039 0.000 1.157 128 G CA 0.068 45.162 45.100 -0.009 0.000 0.779 128 G HN 0.557 nan 8.290 nan 0.000 0.539 129 L N 0.030 121.172 121.223 -0.134 0.000 4.834 129 L HA 0.237 4.575 4.340 -0.003 0.000 0.241 129 L C -0.886 175.914 176.870 -0.117 0.000 1.063 129 L CA -0.491 54.178 54.840 -0.285 0.000 0.963 129 L CB 1.056 42.834 42.059 -0.469 0.000 1.648 129 L HN 0.221 nan 8.230 nan 0.000 0.392 130 S N 0.224 115.915 115.700 -0.014 0.000 2.697 130 S HA 0.430 4.898 4.470 -0.003 0.000 0.289 130 S C 0.351 175.007 174.600 0.094 0.000 1.149 130 S CA -0.134 58.125 58.200 0.098 0.000 0.850 130 S CB 1.755 65.163 63.200 0.346 0.000 1.151 130 S HN 0.804 nan 8.310 nan 0.000 0.491 131 D N -0.046 120.443 120.400 0.149 0.000 2.264 131 D HA -0.153 4.485 4.640 -0.003 0.000 0.208 131 D C 1.212 177.624 176.300 0.185 0.000 0.966 131 D CA 0.916 54.999 54.000 0.139 0.000 0.864 131 D CB -0.195 40.709 40.800 0.172 0.000 0.933 131 D HN 0.452 nan 8.370 nan 0.000 0.499 132 F N 1.608 121.584 119.950 0.044 0.000 2.387 132 F HA 0.125 4.650 4.527 -0.003 0.000 0.294 132 F C 0.725 176.562 175.800 0.061 0.000 1.093 132 F CA 0.684 58.681 58.000 -0.005 0.000 1.420 132 F CB 0.339 39.136 39.000 -0.339 0.000 1.086 132 F HN 0.029 nan 8.300 nan 0.000 0.531 133 S N -1.731 113.953 115.700 -0.028 0.000 2.588 133 S HA 0.297 4.765 4.470 -0.003 0.000 0.269 133 S C -1.288 173.367 174.600 0.091 0.000 1.157 133 S CA -0.723 57.431 58.200 -0.078 0.000 0.824 133 S CB 1.447 64.572 63.200 -0.125 0.000 1.126 133 S HN 0.334 nan 8.310 nan 0.000 0.464 134 H N 1.254 120.303 119.070 -0.035 0.000 2.514 134 H HA 0.337 4.891 4.556 -0.003 0.000 0.226 134 H C -2.195 173.126 175.328 -0.011 0.000 1.421 134 H CA -2.236 53.812 56.048 -0.002 0.000 1.394 134 H CB 1.089 30.843 29.762 -0.013 0.000 1.701 134 H HN 0.439 nan 8.280 nan 0.000 0.515 135 P HA -0.145 nan 4.420 nan 0.000 0.217 135 P C 1.263 178.547 177.300 -0.027 0.000 1.150 135 P CA 0.995 64.097 63.100 0.003 0.000 0.832 135 P CB 0.221 31.906 31.700 -0.025 0.000 0.787 136 C N -0.754 118.582 119.300 0.061 0.000 2.432 136 C HA -0.069 4.389 4.460 -0.003 0.000 0.280 136 C C 2.977 177.896 174.990 -0.119 0.000 1.353 136 C CA 0.874 59.900 59.018 0.013 0.000 1.766 136 C CB -1.875 25.953 27.740 0.146 0.000 1.924 136 C HN 0.248 nan 8.230 nan 0.000 0.509 137 Q N 1.730 121.324 119.800 -0.343 0.000 2.079 137 Q HA -0.029 4.310 4.340 -0.003 0.000 0.200 137 Q C 2.241 178.122 176.000 -0.200 0.000 0.974 137 Q CA 2.129 57.666 55.803 -0.443 0.000 0.840 137 Q CB -0.450 27.703 28.738 -0.974 0.000 0.898 137 Q HN 0.572 nan 8.270 nan 0.000 0.430 138 A N 0.204 122.936 122.820 -0.147 0.000 1.933 138 A HA -0.143 4.176 4.320 -0.003 0.000 0.218 138 A C 2.095 179.702 177.584 0.039 0.000 1.175 138 A CA 1.426 53.448 52.037 -0.025 0.000 0.628 138 A CB -0.794 18.195 19.000 -0.018 0.000 0.814 138 A HN 0.459 nan 8.150 nan 0.000 0.444 139 L N -0.807 120.391 121.223 -0.042 0.000 2.017 139 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 139 L C 3.122 179.988 176.870 -0.007 0.000 1.073 139 L CA 1.196 56.010 54.840 -0.043 0.000 0.745 139 L CB -0.606 41.407 42.059 -0.078 0.000 0.894 139 L HN 0.433 nan 8.230 nan 0.000 0.432 140 A N -0.201 122.601 122.820 -0.030 0.000 1.933 140 A HA -0.236 4.083 4.320 -0.003 0.000 0.218 140 A C 1.932 179.505 177.584 -0.019 0.000 1.175 140 A CA 2.035 54.062 52.037 -0.017 0.000 0.628 140 A CB -0.518 18.452 19.000 -0.050 0.000 0.814 140 A HN 0.382 nan 8.150 nan 0.000 0.444 141 D N -1.267 119.103 120.400 -0.050 0.000 2.097 141 D HA -0.132 4.507 4.640 -0.003 0.000 0.197 141 D C 1.556 177.722 176.300 -0.222 0.000 0.984 141 D CA 1.411 55.335 54.000 -0.127 0.000 0.826 141 D CB -0.430 40.287 40.800 -0.139 0.000 0.973 141 D HN 0.618 nan 8.370 nan 0.000 0.460 142 Y N 0.408 120.687 120.300 -0.035 0.000 2.516 142 Y HA 0.058 4.606 4.550 -0.003 0.000 0.291 142 Y C 2.327 178.241 175.900 0.023 0.000 1.131 142 Y CA 0.225 58.300 58.100 -0.042 0.000 1.281 142 Y CB -0.207 38.154 38.460 -0.165 0.000 1.013 142 Y HN -0.073 nan 8.280 nan 0.000 0.554 143 M N -0.582 119.104 119.600 0.144 0.000 2.117 143 M HA -0.220 4.258 4.480 -0.003 0.000 0.262 143 M C 1.797 178.228 176.300 0.217 0.000 1.065 143 M CA 2.035 57.483 55.300 0.247 0.000 1.114 143 M CB -0.191 32.521 32.600 0.187 0.000 1.361 143 M HN 0.131 nan 8.290 nan 0.000 0.408 144 T N 1.281 115.888 114.554 0.089 0.000 2.708 144 T HA -0.106 4.242 4.350 -0.003 0.000 0.266 144 T C 1.713 176.439 174.700 0.042 0.000 1.037 144 T CA 1.803 63.921 62.100 0.030 0.000 1.146 144 T CB -0.466 68.382 68.868 -0.033 0.000 0.865 144 T HN 0.416 nan 8.240 nan 0.000 0.435 145 I N -0.323 120.276 120.570 0.048 0.000 2.179 145 I HA -0.175 3.993 4.170 -0.003 0.000 0.242 145 I C 2.397 178.650 176.117 0.227 0.000 1.088 145 I CA 1.319 62.674 61.300 0.091 0.000 1.357 145 I CB -0.319 37.710 38.000 0.047 0.000 1.051 145 I HN 0.354 nan 8.210 nan 0.000 0.409 146 W N 2.317 123.677 121.300 0.100 0.000 2.338 146 W HA -0.209 4.449 4.660 -0.004 0.000 0.304 146 W C 2.332 178.914 176.519 0.105 0.000 1.212 146 W CA 1.636 59.077 57.345 0.159 0.000 1.264 146 W CB -0.417 29.183 29.460 0.233 0.000 1.142 146 W HN 0.139 nan 8.180 nan 0.000 0.512 147 E N -0.198 119.994 120.200 -0.013 0.000 2.072 147 E HA -0.213 4.135 4.350 -0.003 0.000 0.191 147 E C 1.968 178.502 176.600 -0.110 0.000 0.985 147 E CA 1.425 57.695 56.400 -0.216 0.000 0.801 147 E CB -0.169 29.438 29.700 -0.155 0.000 0.750 147 E HN 0.053 nan 8.360 nan 0.000 0.452 148 K N 0.400 120.783 120.400 -0.028 0.000 2.186 148 K HA 0.022 4.340 4.320 -0.003 0.000 0.202 148 K C 1.603 178.209 176.600 0.010 0.000 1.052 148 K CA 0.812 57.087 56.287 -0.019 0.000 0.965 148 K CB 0.363 32.852 32.500 -0.019 0.000 0.746 148 K HN -0.122 nan 8.250 nan 0.000 0.457 149 K N -1.270 119.165 120.400 0.057 0.000 2.354 149 K HA 0.232 4.551 4.320 -0.003 0.000 0.194 149 K C 0.877 177.539 176.600 0.102 0.000 1.038 149 K CA 0.775 57.112 56.287 0.084 0.000 1.052 149 K CB 1.177 33.749 32.500 0.121 0.000 0.861 149 K HN 0.285 nan 8.250 nan 0.000 0.535 150 G N 1.615 110.473 108.800 0.098 0.000 2.179 150 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.260 150 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.260 150 G C 0.334 175.421 174.900 0.313 0.000 0.977 150 G CA 1.139 46.306 45.100 0.112 0.000 0.641 150 G HN 0.439 nan 8.290 nan 0.000 0.533 151 T N -2.136 112.649 114.554 0.385 0.000 2.700 151 T HA 0.620 4.969 4.350 -0.003 0.000 0.307 151 T C 0.467 175.398 174.700 0.385 0.000 1.580 151 T CA 0.135 62.477 62.100 0.404 0.000 0.992 151 T CB 1.145 70.149 68.868 0.227 0.000 1.577 151 T HN 0.331 nan 8.240 nan 0.000 0.496 152 I N -0.048 120.732 120.570 0.350 0.000 4.197 152 I HA 0.346 4.514 4.170 -0.003 0.000 0.307 152 I C 0.739 176.982 176.117 0.210 0.000 1.236 152 I CA -0.335 61.144 61.300 0.297 0.000 1.321 152 I CB 0.290 38.456 38.000 0.277 0.000 1.309 152 I HN 0.422 nan 8.210 nan 0.000 0.450 153 K N 1.836 122.348 120.400 0.187 0.000 2.491 153 K HA 0.127 4.445 4.320 -0.003 0.000 0.279 153 K C 1.032 177.701 176.600 0.115 0.000 1.026 153 K CA 1.267 57.631 56.287 0.128 0.000 1.070 153 K CB 0.139 32.700 32.500 0.101 0.000 0.887 153 K HN 0.379 nan 8.250 nan 0.000 0.481 154 G N 2.190 111.050 108.800 0.101 0.000 2.189 154 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.267 154 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.267 154 G C 0.042 175.006 174.900 0.106 0.000 0.975 154 G CA 0.296 45.452 45.100 0.092 0.000 0.644 154 G HN 0.874 nan 8.290 nan 0.000 0.537 155 V N -0.662 119.332 119.914 0.133 0.000 2.686 155 V HA 0.740 4.858 4.120 -0.003 0.000 0.295 155 V C 0.500 176.676 176.094 0.137 0.000 1.057 155 V CA -0.185 62.196 62.300 0.135 0.000 1.012 155 V CB 1.715 33.629 31.823 0.153 0.000 1.006 155 V HN 0.409 nan 8.190 nan 0.000 0.477 156 K N 4.632 125.107 120.400 0.125 0.000 2.264 156 K HA 0.570 4.888 4.320 -0.003 0.000 0.277 156 K C -1.442 175.241 176.600 0.138 0.000 1.067 156 K CA -0.591 55.769 56.287 0.121 0.000 0.900 156 K CB 1.314 33.873 32.500 0.098 0.000 1.124 156 K HN 0.701 nan 8.250 nan 0.000 0.469 157 V N 5.618 125.624 119.914 0.152 0.000 2.313 157 V HA 0.244 4.362 4.120 -0.003 0.000 0.278 157 V C -0.596 175.601 176.094 0.171 0.000 1.017 157 V CA -0.854 61.544 62.300 0.163 0.000 0.823 157 V CB 1.353 33.286 31.823 0.184 0.000 1.010 157 V HN 0.493 nan 8.190 nan 0.000 0.443 158 V N 5.508 125.532 119.914 0.184 0.000 2.409 158 V HA 0.379 4.498 4.120 -0.003 0.000 0.291 158 V C -0.743 175.499 176.094 0.246 0.000 1.020 158 V CA -0.876 61.537 62.300 0.189 0.000 0.848 158 V CB 1.550 33.459 31.823 0.144 0.000 0.990 158 V HN 0.746 nan 8.190 nan 0.000 0.430 159 Y N 5.952 126.321 120.300 0.116 0.000 2.326 159 Y HA 0.633 5.181 4.550 -0.003 0.000 0.337 159 Y C -0.060 175.933 175.900 0.156 0.000 1.023 159 Y CA -0.689 57.484 58.100 0.122 0.000 1.143 159 Y CB 1.632 40.105 38.460 0.021 0.000 1.183 159 Y HN 0.546 nan 8.280 nan 0.000 0.485 160 V N 4.488 124.171 119.914 -0.386 0.000 2.540 160 V HA 1.064 5.182 4.120 -0.003 0.000 0.302 160 V C -0.069 175.779 176.094 -0.411 0.000 1.035 160 V CA 0.214 62.404 62.300 -0.183 0.000 0.873 160 V CB 0.914 32.803 31.823 0.109 0.000 0.992 160 V HN 1.269 nan 8.190 nan 0.000 0.428 161 G N 3.571 112.278 108.800 -0.155 0.000 2.288 161 G HA2 0.088 4.046 3.960 -0.003 0.000 0.227 161 G HA3 0.088 4.046 3.960 -0.003 0.000 0.227 161 G C -1.327 173.695 174.900 0.203 0.000 1.339 161 G CA -0.092 45.026 45.100 0.030 0.000 1.057 161 G HN 1.141 nan 8.290 nan 0.000 0.470 162 D N 0.900 121.545 120.400 0.408 0.000 2.348 162 D HA 0.489 5.128 4.640 -0.003 0.000 0.253 162 D C 1.164 177.685 176.300 0.368 0.000 1.161 162 D CA 0.834 55.103 54.000 0.448 0.000 0.876 162 D CB 0.860 41.829 40.800 0.282 0.000 1.160 162 D HN 0.931 nan 8.370 nan 0.000 0.459 163 G N 4.217 113.173 108.800 0.259 0.000 2.843 163 G HA2 0.059 4.017 3.960 -0.003 0.000 0.275 163 G HA3 0.059 4.017 3.960 -0.003 0.000 0.275 163 G C 0.285 175.106 174.900 -0.131 0.000 0.709 163 G CA -0.450 44.699 45.100 0.082 0.000 2.089 163 G HN 0.623 nan 8.290 nan 0.000 0.571 164 N N 0.137 118.705 118.700 -0.220 0.000 2.823 164 N HA 0.165 4.903 4.740 -0.003 0.000 0.324 164 N C 1.438 176.554 175.510 -0.656 0.000 1.336 164 N CA -0.472 52.373 53.050 -0.342 0.000 0.861 164 N CB 0.084 38.507 38.487 -0.108 0.000 1.157 164 N HN 0.147 nan 8.380 nan 0.000 0.585 165 N N -0.465 117.997 118.700 -0.398 0.000 2.061 165 N HA -0.230 4.509 4.740 -0.003 0.000 0.193 165 N C 1.530 176.898 175.510 -0.236 0.000 1.030 165 N CA 2.378 55.257 53.050 -0.285 0.000 0.856 165 N CB -1.208 37.226 38.487 -0.089 0.000 1.023 165 N HN 0.458 nan 8.380 nan 0.000 0.424 166 V N -1.741 118.069 119.914 -0.173 0.000 2.871 166 V HA 0.252 4.370 4.120 -0.003 0.000 0.256 166 V C 2.149 177.989 176.094 -0.424 0.000 1.082 166 V CA 1.347 63.542 62.300 -0.175 0.000 1.105 166 V CB -0.898 30.905 31.823 -0.033 0.000 0.713 166 V HN 0.438 nan 8.190 nan 0.000 0.473 167 A N -0.227 122.222 122.820 -0.619 0.000 1.930 167 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 167 A C 1.940 179.271 177.584 -0.421 0.000 1.175 167 A CA 1.839 53.388 52.037 -0.813 0.000 0.627 167 A CB -1.101 17.318 19.000 -0.969 0.000 0.815 167 A HN 0.789 nan 8.150 nan 0.000 0.443 168 H N -0.543 118.305 119.070 -0.371 0.000 2.289 168 H HA -0.122 4.432 4.556 -0.003 0.000 0.296 168 H C 2.605 177.763 175.328 -0.285 0.000 1.091 168 H CA 1.371 57.209 56.048 -0.350 0.000 1.274 168 H CB 0.065 29.532 29.762 -0.493 0.000 1.364 168 H HN 0.498 nan 8.280 nan 0.000 0.490 169 S N 0.550 116.172 115.700 -0.130 0.000 2.368 169 S HA -0.116 4.352 4.470 -0.003 0.000 0.224 169 S C 2.204 176.736 174.600 -0.114 0.000 1.029 169 S CA 0.537 58.665 58.200 -0.119 0.000 0.988 169 S CB -0.228 62.914 63.200 -0.096 0.000 0.838 169 S HN 0.267 nan 8.310 nan 0.000 0.462 170 L N 0.893 122.005 121.223 -0.185 0.000 2.012 170 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 170 L C 2.419 179.272 176.870 -0.029 0.000 1.073 170 L CA 1.627 56.388 54.840 -0.131 0.000 0.748 170 L CB -0.440 41.356 42.059 -0.438 0.000 0.891 170 L HN 0.426 nan 8.230 nan 0.000 0.431 171 M N -1.008 118.521 119.600 -0.118 0.000 2.065 171 M HA -0.269 4.209 4.480 -0.003 0.000 0.259 171 M C 2.136 178.357 176.300 -0.132 0.000 1.069 171 M CA 1.644 56.870 55.300 -0.123 0.000 1.110 171 M CB -0.290 32.161 32.600 -0.249 0.000 1.328 171 M HN 0.173 nan 8.290 nan 0.000 0.405 172 I N 0.403 120.897 120.570 -0.127 0.000 2.202 172 I HA -0.179 3.989 4.170 -0.003 0.000 0.242 172 I C 2.717 178.726 176.117 -0.180 0.000 1.091 172 I CA 1.635 62.864 61.300 -0.118 0.000 1.368 172 I CB -1.772 36.179 38.000 -0.082 0.000 1.058 172 I HN 0.217 nan 8.210 nan 0.000 0.410 173 A N 0.738 123.423 122.820 -0.224 0.000 1.898 173 A HA -0.046 4.272 4.320 -0.003 0.000 0.216 173 A C 2.504 179.718 177.584 -0.616 0.000 1.181 173 A CA 1.686 53.488 52.037 -0.392 0.000 0.620 173 A CB -1.329 17.445 19.000 -0.377 0.000 0.819 173 A HN 0.421 nan 8.150 nan 0.000 0.442 174 G N -0.268 108.191 108.800 -0.568 0.000 2.446 174 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.217 174 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.217 174 G C 1.728 176.487 174.900 -0.236 0.000 1.168 174 G CA 2.084 46.890 45.100 -0.491 0.000 0.771 174 G HN 0.676 nan 8.290 nan 0.000 0.551 175 T N -0.938 113.531 114.554 -0.142 0.000 2.985 175 T HA 0.096 4.444 4.350 -0.003 0.000 0.266 175 T C 2.123 176.766 174.700 -0.094 0.000 1.076 175 T CA 1.021 63.080 62.100 -0.068 0.000 1.135 175 T CB -0.024 68.826 68.868 -0.030 0.000 0.890 175 T HN 0.136 nan 8.240 nan 0.000 0.480 176 K N 1.253 121.560 120.400 -0.155 0.000 2.148 176 K HA 0.147 4.465 4.320 -0.003 0.000 0.204 176 K C 1.935 178.461 176.600 -0.123 0.000 1.050 176 K CA 0.780 56.985 56.287 -0.137 0.000 0.942 176 K CB -0.352 32.046 32.500 -0.170 0.000 0.724 176 K HN 0.432 nan 8.250 nan 0.000 0.446 177 L N -0.127 120.982 121.223 -0.190 0.000 2.592 177 L HA 0.117 4.455 4.340 -0.003 0.000 0.227 177 L C 0.921 177.783 176.870 -0.012 0.000 1.127 177 L CA 0.273 55.035 54.840 -0.130 0.000 0.884 177 L CB -0.045 41.811 42.059 -0.338 0.000 1.065 177 L HN 0.351 nan 8.230 nan 0.000 0.457 178 G N 0.319 109.107 108.800 -0.020 0.000 2.136 178 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.242 178 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.242 178 G C 0.354 175.282 174.900 0.046 0.000 0.989 178 G CA 0.095 45.211 45.100 0.027 0.000 0.682 178 G HN 0.483 nan 8.290 nan 0.000 0.522 179 A N -0.447 122.393 122.820 0.034 0.000 2.272 179 A HA 0.616 4.935 4.320 -0.003 0.000 0.275 179 A C 0.058 177.704 177.584 0.103 0.000 1.096 179 A CA -0.154 51.939 52.037 0.094 0.000 0.822 179 A CB 0.507 19.598 19.000 0.151 0.000 1.088 179 A HN 0.184 nan 8.150 nan 0.000 0.495 180 D N 1.141 121.613 120.400 0.120 0.000 2.428 180 D HA 0.396 5.034 4.640 -0.003 0.000 0.221 180 D C -0.703 175.680 176.300 0.137 0.000 1.123 180 D CA 0.177 54.245 54.000 0.113 0.000 0.869 180 D CB 1.125 41.978 40.800 0.089 0.000 1.032 180 D HN 0.127 nan 8.370 nan 0.000 0.506 181 V N 2.309 122.326 119.914 0.172 0.000 2.481 181 V HA 0.426 4.544 4.120 -0.003 0.000 0.286 181 V C 0.364 176.569 176.094 0.185 0.000 1.042 181 V CA -0.751 61.683 62.300 0.223 0.000 0.928 181 V CB 1.897 33.902 31.823 0.304 0.000 0.986 181 V HN 0.319 nan 8.190 nan 0.000 0.462 182 V N 5.306 125.307 119.914 0.146 0.000 2.760 182 V HA 0.793 4.911 4.120 -0.003 0.000 0.309 182 V C -1.074 175.108 176.094 0.146 0.000 1.077 182 V CA -0.365 61.956 62.300 0.035 0.000 0.910 182 V CB 2.277 34.090 31.823 -0.017 0.000 1.008 182 V HN 0.556 nan 8.190 nan 0.000 0.424 183 V N 5.648 125.642 119.914 0.134 0.000 2.444 183 V HA 0.902 5.020 4.120 -0.003 0.000 0.294 183 V C 0.341 176.511 176.094 0.127 0.000 1.022 183 V CA 0.167 62.621 62.300 0.256 0.000 0.850 183 V CB 1.510 33.571 31.823 0.395 0.000 0.992 183 V HN 1.386 nan 8.190 nan 0.000 0.426 184 A N 3.598 126.513 122.820 0.159 0.000 2.332 184 A HA 0.836 5.154 4.320 -0.003 0.000 0.300 184 A C -0.022 177.657 177.584 0.157 0.000 1.153 184 A CA -0.403 51.708 52.037 0.124 0.000 0.764 184 A CB 1.289 20.397 19.000 0.179 0.000 1.174 184 A HN 0.879 nan 8.150 nan 0.000 0.467 185 T N 0.411 114.943 114.554 -0.035 0.000 2.912 185 T HA 0.776 5.125 4.350 -0.003 0.000 0.288 185 T C -3.030 171.394 174.700 -0.459 0.000 1.030 185 T CA -2.430 59.487 62.100 -0.305 0.000 1.020 185 T CB 1.519 70.337 68.868 -0.085 0.000 1.056 185 T HN 0.244 nan 8.240 nan 0.000 0.480 186 P HA 0.069 nan 4.420 nan 0.000 0.266 186 P C 1.055 178.390 177.300 0.058 0.000 1.186 186 P CA -0.010 62.795 63.100 -0.491 0.000 0.767 186 P CB 0.456 31.584 31.700 -0.955 0.000 0.820 187 E N 2.055 122.360 120.200 0.175 0.000 2.130 187 E HA -0.147 4.201 4.350 -0.003 0.000 0.196 187 E C 1.829 178.493 176.600 0.107 0.000 0.998 187 E CA 1.902 58.382 56.400 0.133 0.000 0.806 187 E CB -0.598 29.052 29.700 -0.085 0.000 0.738 187 E HN 0.654 nan 8.360 nan 0.000 0.459 188 G N -1.276 107.552 108.800 0.047 0.000 3.284 188 G HA2 -0.019 3.940 3.960 -0.003 0.000 0.236 188 G HA3 -0.019 3.940 3.960 -0.003 0.000 0.236 188 G C 0.049 174.800 174.900 -0.249 0.000 1.158 188 G CA -0.246 44.781 45.100 -0.121 0.000 0.774 188 G HN 0.117 nan 8.290 nan 0.000 0.545 189 Y N 1.047 121.330 120.300 -0.028 0.000 2.602 189 Y HA 0.386 4.934 4.550 -0.003 0.000 0.373 189 Y C 0.276 176.189 175.900 0.022 0.000 0.960 189 Y CA -0.843 57.254 58.100 -0.005 0.000 1.281 189 Y CB 0.392 38.811 38.460 -0.068 0.000 1.308 189 Y HN 0.137 nan 8.280 nan 0.000 0.595 190 E N 1.409 121.678 120.200 0.115 0.000 2.239 190 E HA 0.378 4.727 4.350 -0.003 0.000 0.261 190 E C -2.387 174.276 176.600 0.106 0.000 1.016 190 E CA -2.231 54.232 56.400 0.105 0.000 0.882 190 E CB 0.498 30.259 29.700 0.103 0.000 1.190 190 E HN 0.028 nan 8.360 nan 0.000 0.415 191 P HA 0.015 nan 4.420 nan 0.000 0.270 191 P C -0.738 176.663 177.300 0.169 0.000 1.223 191 P CA -0.192 63.007 63.100 0.165 0.000 0.785 191 P CB 0.386 32.175 31.700 0.149 0.000 0.923 192 D N 0.679 121.241 120.400 0.271 0.000 2.478 192 D HA -0.057 4.582 4.640 -0.003 0.000 0.234 192 D C 1.306 177.544 176.300 -0.103 0.000 1.154 192 D CA 0.504 54.515 54.000 0.019 0.000 0.874 192 D CB 0.273 41.016 40.800 -0.094 0.000 1.198 192 D HN 0.410 nan 8.370 nan 0.000 0.455 193 E N 1.003 121.141 120.200 -0.103 0.000 2.285 193 E HA -0.113 4.236 4.350 -0.003 0.000 0.194 193 E C 1.546 178.009 176.600 -0.229 0.000 0.997 193 E CA 0.609 56.942 56.400 -0.112 0.000 0.845 193 E CB 0.237 29.898 29.700 -0.064 0.000 0.782 193 E HN 0.296 nan 8.360 nan 0.000 0.491 194 K N -0.065 120.126 120.400 -0.350 0.000 2.057 194 K HA -0.133 4.186 4.320 -0.003 0.000 0.207 194 K C 1.803 177.832 176.600 -0.952 0.000 1.049 194 K CA 1.327 57.234 56.287 -0.633 0.000 0.931 194 K CB 0.033 32.101 32.500 -0.720 0.000 0.714 194 K HN 0.067 nan 8.250 nan 0.000 0.440 195 V N 1.354 120.818 119.914 -0.750 0.000 2.453 195 V HA -0.208 3.911 4.120 -0.003 0.000 0.247 195 V C 2.203 178.101 176.094 -0.327 0.000 1.048 195 V CA 1.326 63.292 62.300 -0.556 0.000 1.049 195 V CB -0.273 31.214 31.823 -0.560 0.000 0.672 195 V HN 0.269 nan 8.190 nan 0.000 0.457 196 I N 0.597 120.989 120.570 -0.297 0.000 2.208 196 I HA -0.285 3.884 4.170 -0.003 0.000 0.245 196 I C 2.611 178.639 176.117 -0.149 0.000 1.097 196 I CA 2.033 63.169 61.300 -0.273 0.000 1.363 196 I CB -0.437 37.554 38.000 -0.014 0.000 1.051 196 I HN 0.334 nan 8.210 nan 0.000 0.413 197 K N 0.316 120.650 120.400 -0.110 0.000 2.103 197 K HA -0.197 4.122 4.320 -0.003 0.000 0.204 197 K C 2.057 178.709 176.600 0.087 0.000 1.052 197 K CA 1.126 57.407 56.287 -0.011 0.000 0.945 197 K CB -0.318 32.161 32.500 -0.035 0.000 0.722 197 K HN 0.227 nan 8.250 nan 0.000 0.443 198 W N 1.467 122.714 121.300 -0.088 0.000 2.317 198 W HA -0.143 4.516 4.660 -0.002 0.000 0.318 198 W C 2.637 179.085 176.519 -0.118 0.000 1.227 198 W CA 1.507 58.796 57.345 -0.093 0.000 1.269 198 W CB -1.280 28.117 29.460 -0.105 0.000 1.155 198 W HN 0.318 nan 8.180 nan 0.000 0.484 199 A N -0.075 122.772 122.820 0.045 0.000 1.917 199 A HA -0.267 4.051 4.320 -0.003 0.000 0.219 199 A C 1.938 179.529 177.584 0.011 0.000 1.182 199 A CA 2.258 54.229 52.037 -0.109 0.000 0.633 199 A CB -0.890 17.786 19.000 -0.539 0.000 0.819 199 A HN 0.391 nan 8.150 nan 0.000 0.448 200 E N -0.491 119.748 120.200 0.065 0.000 2.047 200 E HA -0.210 4.138 4.350 -0.003 0.000 0.191 200 E C 2.360 179.014 176.600 0.091 0.000 0.987 200 E CA 1.420 57.896 56.400 0.127 0.000 0.799 200 E CB -0.159 29.627 29.700 0.142 0.000 0.752 200 E HN 0.848 nan 8.360 nan 0.000 0.449 201 Q N 0.468 120.319 119.800 0.086 0.000 2.084 201 Q HA -0.157 4.181 4.340 -0.003 0.000 0.202 201 Q C 1.853 177.878 176.000 0.042 0.000 0.978 201 Q CA 1.245 57.088 55.803 0.066 0.000 0.844 201 Q CB -0.242 28.541 28.738 0.075 0.000 0.898 201 Q HN 0.149 nan 8.270 nan 0.000 0.426 202 N N 1.215 119.934 118.700 0.033 0.000 2.104 202 N HA -0.147 4.591 4.740 -0.003 0.000 0.190 202 N C 1.768 177.285 175.510 0.013 0.000 1.024 202 N CA 1.674 54.724 53.050 0.000 0.000 0.853 202 N CB -0.487 37.984 38.487 -0.027 0.000 1.008 202 N HN 0.380 nan 8.380 nan 0.000 0.424 203 A N 0.764 123.607 122.820 0.039 0.000 1.930 203 A HA 0.136 4.455 4.320 -0.003 0.000 0.217 203 A C 2.343 179.954 177.584 0.045 0.000 1.175 203 A CA 1.640 53.708 52.037 0.052 0.000 0.627 203 A CB -0.778 18.278 19.000 0.094 0.000 0.815 203 A HN 0.301 nan 8.150 nan 0.000 0.443 204 A N 0.353 123.202 122.820 0.047 0.000 1.908 204 A HA -0.232 4.087 4.320 -0.003 0.000 0.218 204 A C 2.050 179.649 177.584 0.026 0.000 1.181 204 A CA 1.979 54.039 52.037 0.038 0.000 0.627 204 A CB -0.495 18.529 19.000 0.040 0.000 0.818 204 A HN 0.775 nan 8.150 nan 0.000 0.445 205 E N -0.066 120.145 120.200 0.019 0.000 2.190 205 E HA -0.096 4.253 4.350 -0.003 0.000 0.191 205 E C 1.861 178.466 176.600 0.008 0.000 0.978 205 E CA 1.258 57.663 56.400 0.009 0.000 0.839 205 E CB -0.204 29.495 29.700 -0.001 0.000 0.787 205 E HN 0.626 nan 8.360 nan 0.000 0.473 206 S N -0.679 115.027 115.700 0.010 0.000 2.501 206 S HA 0.207 4.675 4.470 -0.003 0.000 0.220 206 S C 1.678 176.290 174.600 0.021 0.000 0.997 206 S CA 0.463 58.670 58.200 0.012 0.000 0.919 206 S CB 0.219 63.421 63.200 0.003 0.000 0.778 206 S HN 0.595 nan 8.310 nan 0.000 0.523 207 G N 0.435 109.250 108.800 0.025 0.000 2.148 207 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.254 207 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.254 207 G C 0.489 175.412 174.900 0.039 0.000 0.981 207 G CA 0.147 45.265 45.100 0.030 0.000 0.670 207 G HN 1.035 nan 8.290 nan 0.000 0.528 208 G N -0.595 108.230 108.800 0.042 0.000 2.630 208 G HA2 0.856 4.815 3.960 -0.003 0.000 0.223 208 G HA3 0.856 4.815 3.960 -0.003 0.000 0.223 208 G C 0.239 175.180 174.900 0.069 0.000 1.434 208 G CA 0.704 45.837 45.100 0.055 0.000 1.057 208 G HN 1.884 nan 8.290 nan 0.000 0.570 209 S N -1.941 113.814 115.700 0.092 0.000 2.537 209 S HA 0.625 5.093 4.470 -0.003 0.000 0.271 209 S C -1.582 173.128 174.600 0.183 0.000 1.148 209 S CA -0.736 57.530 58.200 0.111 0.000 0.868 209 S CB 1.803 65.046 63.200 0.071 0.000 1.115 209 S HN 0.991 nan 8.310 nan 0.000 0.461 210 F N 1.553 121.522 119.950 0.032 0.000 2.538 210 F HA 0.823 5.349 4.527 -0.003 0.000 0.325 210 F C -0.423 175.398 175.800 0.035 0.000 1.066 210 F CA -0.712 57.309 58.000 0.035 0.000 0.946 210 F CB 1.815 40.835 39.000 0.032 0.000 1.199 210 F HN 0.929 nan 8.300 nan 0.000 0.473 211 E N 5.894 125.432 120.200 -1.104 0.000 2.343 211 E HA 0.255 4.603 4.350 -0.003 0.000 0.286 211 E C -2.235 173.796 176.600 -0.948 0.000 0.915 211 E CA -0.604 55.298 56.400 -0.830 0.000 0.784 211 E CB 1.815 31.323 29.700 -0.319 0.000 1.251 211 E HN 0.762 nan 8.360 nan 0.000 0.407 212 L N 7.337 128.132 121.223 -0.713 0.000 2.297 212 L HA 0.427 4.765 4.340 -0.003 0.000 0.277 212 L C -0.761 176.000 176.870 -0.181 0.000 1.040 212 L CA -0.268 54.357 54.840 -0.357 0.000 0.867 212 L CB 0.231 42.209 42.059 -0.136 0.000 1.244 212 L HN 0.626 nan 8.230 nan 0.000 0.433 213 L N 3.347 124.482 121.223 -0.147 0.000 2.569 213 L HA 0.291 4.629 4.340 -0.003 0.000 0.247 213 L C 0.120 176.912 176.870 -0.130 0.000 1.135 213 L CA -0.502 54.307 54.840 -0.052 0.000 0.812 213 L CB 0.665 42.715 42.059 -0.016 0.000 1.431 213 L HN 0.576 nan 8.230 nan 0.000 0.499 214 H N -2.392 116.731 119.070 0.087 0.000 3.480 214 H HA 0.123 4.677 4.556 -0.003 0.000 0.257 214 H C -1.123 174.278 175.328 0.121 0.000 1.196 214 H CA -0.382 55.770 56.048 0.173 0.000 1.100 214 H CB 0.580 30.418 29.762 0.127 0.000 1.683 214 H HN 0.338 nan 8.280 nan 0.000 0.702 215 D N 1.695 122.153 120.400 0.095 0.000 2.460 215 D HA 0.142 4.780 4.640 -0.003 0.000 0.232 215 D C -1.687 174.553 176.300 -0.101 0.000 1.079 215 D CA -2.625 51.333 54.000 -0.070 0.000 0.864 215 D CB 1.807 42.572 40.800 -0.058 0.000 1.048 215 D HN -0.025 nan 8.370 nan 0.000 0.523 216 P HA -0.189 nan 4.420 nan 0.000 0.216 216 P C 1.511 178.764 177.300 -0.078 0.000 1.153 216 P CA 0.631 63.663 63.100 -0.114 0.000 0.858 216 P CB 0.400 31.959 31.700 -0.234 0.000 0.789 217 V N 0.757 120.597 119.914 -0.124 0.000 2.626 217 V HA -0.196 3.922 4.120 -0.003 0.000 0.252 217 V C 2.824 178.831 176.094 -0.145 0.000 1.067 217 V CA 1.795 64.028 62.300 -0.112 0.000 1.081 217 V CB -1.145 30.585 31.823 -0.156 0.000 0.686 217 V HN 0.197 nan 8.190 nan 0.000 0.468 218 K N 0.559 120.891 120.400 -0.112 0.000 2.007 218 K HA -0.112 4.206 4.320 -0.003 0.000 0.206 218 K C 2.290 178.859 176.600 -0.052 0.000 1.047 218 K CA 1.382 57.616 56.287 -0.089 0.000 0.937 218 K CB -0.380 32.083 32.500 -0.063 0.000 0.718 218 K HN 0.346 nan 8.250 nan 0.000 0.438 219 A N 1.297 124.103 122.820 -0.024 0.000 1.884 219 A HA -0.193 4.126 4.320 -0.003 0.000 0.219 219 A C 2.193 179.789 177.584 0.020 0.000 1.197 219 A CA 2.444 54.485 52.037 0.007 0.000 0.637 219 A CB -1.207 17.815 19.000 0.037 0.000 0.827 219 A HN 0.378 nan 8.150 nan 0.000 0.450 220 V N -2.064 117.863 119.914 0.022 0.000 3.444 220 V HA 0.104 4.222 4.120 -0.003 0.000 0.271 220 V C 0.880 176.996 176.094 0.036 0.000 1.188 220 V CA 1.162 63.487 62.300 0.042 0.000 1.168 220 V CB -1.453 30.396 31.823 0.043 0.000 0.810 220 V HN 0.448 nan 8.190 nan 0.000 0.500 221 K N 1.618 122.025 120.400 0.012 0.000 2.436 221 K HA 0.031 4.349 4.320 -0.003 0.000 0.282 221 K C 0.475 177.095 176.600 0.032 0.000 1.044 221 K CA 0.920 57.216 56.287 0.014 0.000 1.028 221 K CB -0.526 31.958 32.500 -0.026 0.000 0.919 221 K HN 0.413 nan 8.250 nan 0.000 0.474 222 D N 1.342 121.768 120.400 0.044 0.000 3.012 222 D HA -0.221 4.417 4.640 -0.003 0.000 0.222 222 D C -0.577 175.764 176.300 0.068 0.000 1.167 222 D CA 1.355 55.385 54.000 0.051 0.000 0.854 222 D CB -1.404 39.422 40.800 0.043 0.000 1.107 222 D HN 0.717 nan 8.370 nan 0.000 0.421 223 A N 0.218 123.082 122.820 0.073 0.000 2.483 223 A HA 0.124 4.442 4.320 -0.003 0.000 0.238 223 A C 1.307 178.982 177.584 0.153 0.000 1.070 223 A CA 0.427 52.529 52.037 0.108 0.000 0.770 223 A CB 0.490 19.559 19.000 0.114 0.000 1.008 223 A HN 0.054 nan 8.150 nan 0.000 0.497 224 D N -0.463 120.031 120.400 0.158 0.000 2.216 224 D HA 0.069 4.708 4.640 -0.003 0.000 0.208 224 D C 0.623 177.046 176.300 0.204 0.000 0.960 224 D CA 1.704 55.805 54.000 0.169 0.000 0.861 224 D CB 0.399 41.278 40.800 0.132 0.000 0.985 224 D HN 0.482 nan 8.370 nan 0.000 0.493 225 V N -0.235 119.800 119.914 0.203 0.000 2.709 225 V HA 0.538 4.656 4.120 -0.003 0.000 0.308 225 V C -1.145 175.113 176.094 0.274 0.000 1.062 225 V CA -0.842 61.587 62.300 0.215 0.000 0.901 225 V CB 2.465 34.359 31.823 0.118 0.000 1.003 225 V HN -0.131 nan 8.190 nan 0.000 0.425 226 I N 6.111 126.903 120.570 0.369 0.000 2.406 226 I HA 0.476 4.644 4.170 -0.003 0.000 0.290 226 I C -1.433 174.828 176.117 0.240 0.000 0.999 226 I CA -0.658 60.839 61.300 0.329 0.000 1.124 226 I CB 1.862 40.080 38.000 0.364 0.000 1.289 226 I HN 0.763 nan 8.210 nan 0.000 0.441 227 Y N 5.538 125.869 120.300 0.052 0.000 2.350 227 Y HA 0.583 5.131 4.550 -0.003 0.000 0.338 227 Y C -0.028 175.812 175.900 -0.101 0.000 0.961 227 Y CA -0.311 57.752 58.100 -0.061 0.000 1.100 227 Y CB 1.896 40.390 38.460 0.057 0.000 1.179 227 Y HN 0.564 nan 8.280 nan 0.000 0.454 228 T N 3.294 117.823 114.554 -0.041 0.000 2.716 228 T HA 0.543 4.891 4.350 -0.003 0.000 0.286 228 T C -1.921 172.596 174.700 -0.305 0.000 1.052 228 T CA -0.357 61.646 62.100 -0.162 0.000 1.024 228 T CB 1.673 70.487 68.868 -0.090 0.000 1.349 228 T HN 0.689 nan 8.240 nan 0.000 0.525 229 D N -0.524 119.704 120.400 -0.286 0.000 2.677 229 D HA 0.435 5.073 4.640 -0.003 0.000 0.298 229 D C -0.552 175.608 176.300 -0.232 0.000 1.250 229 D CA -0.187 53.627 54.000 -0.310 0.000 0.888 229 D CB 1.608 42.479 40.800 0.119 0.000 1.397 229 D HN 0.569 nan 8.370 nan 0.000 0.461 230 V N -0.314 119.499 119.914 -0.170 0.000 2.872 230 V HA 0.325 4.444 4.120 -0.003 0.000 0.307 230 V C 0.291 176.294 176.094 -0.153 0.000 1.072 230 V CA -0.501 61.642 62.300 -0.263 0.000 1.148 230 V CB 0.153 31.788 31.823 -0.312 0.000 0.954 230 V HN 0.359 nan 8.190 nan 0.000 0.490 231 W N 1.505 122.617 121.300 -0.314 0.000 2.112 231 W HA 0.532 5.191 4.660 -0.002 0.000 0.349 231 W C 0.819 176.918 176.519 -0.701 0.000 1.289 231 W CA -0.569 56.297 57.345 -0.799 0.000 1.256 231 W CB 0.151 29.060 29.460 -0.919 0.000 1.148 231 W HN 0.996 nan 8.180 nan 0.000 0.590 232 A N 1.927 124.260 122.820 -0.813 0.000 2.513 232 A HA 0.175 4.493 4.320 -0.003 0.000 0.274 232 A C 1.286 178.828 177.584 -0.070 0.000 1.115 232 A CA 0.500 52.411 52.037 -0.209 0.000 0.792 232 A CB -0.199 18.859 19.000 0.096 0.000 1.053 232 A HN 0.572 nan 8.150 nan 0.000 0.515 233 S N 2.720 118.436 115.700 0.026 0.000 2.383 233 S HA -0.146 4.322 4.470 -0.003 0.000 0.229 233 S C 0.859 175.523 174.600 0.107 0.000 1.030 233 S CA 1.138 59.383 58.200 0.075 0.000 1.002 233 S CB -0.657 62.597 63.200 0.091 0.000 0.829 233 S HN 0.761 nan 8.310 nan 0.000 0.467 234 M N 1.620 121.302 119.600 0.138 0.000 2.323 234 M HA 0.269 4.747 4.480 -0.003 0.000 0.386 234 M C 1.308 177.722 176.300 0.190 0.000 1.525 234 M CA 1.185 56.587 55.300 0.170 0.000 0.914 234 M CB -1.024 31.704 32.600 0.214 0.000 2.042 234 M HN 0.383 nan 8.290 nan 0.000 0.483 235 G N 1.395 110.285 108.800 0.150 0.000 2.149 235 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.235 235 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.235 235 G C -0.099 174.871 174.900 0.117 0.000 1.018 235 G CA -0.628 44.556 45.100 0.141 0.000 0.728 235 G HN 0.653 nan 8.290 nan 0.000 0.508 236 Q N 0.420 120.282 119.800 0.103 0.000 2.809 236 Q HA 0.128 4.467 4.340 -0.003 0.000 0.287 236 Q C 1.090 177.139 176.000 0.082 0.000 1.269 236 Q CA 1.271 57.127 55.803 0.089 0.000 1.058 236 Q CB -0.957 27.825 28.738 0.075 0.000 1.381 236 Q HN 0.786 nan 8.270 nan 0.000 0.483 237 E N -0.975 119.281 120.200 0.093 0.000 2.238 237 E HA -0.328 4.021 4.350 -0.003 0.000 0.219 237 E C 1.024 177.666 176.600 0.070 0.000 1.275 237 E CA 0.682 57.133 56.400 0.085 0.000 0.714 237 E CB -1.700 28.050 29.700 0.083 0.000 1.154 237 E HN 0.631 nan 8.360 nan 0.000 0.363 238 A N 0.423 123.288 122.820 0.074 0.000 2.623 238 A HA -0.464 3.855 4.320 -0.003 0.000 0.245 238 A C 1.934 179.549 177.584 0.052 0.000 1.768 238 A CA 2.376 54.453 52.037 0.066 0.000 1.045 238 A CB -0.924 18.118 19.000 0.071 0.000 0.578 238 A HN 0.462 nan 8.150 nan 0.000 0.475 239 E N -1.566 118.662 120.200 0.047 0.000 2.086 239 E HA 0.025 4.374 4.350 -0.003 0.000 0.200 239 E C 1.211 177.833 176.600 0.037 0.000 1.012 239 E CA 2.830 59.253 56.400 0.038 0.000 0.812 239 E CB -0.190 29.531 29.700 0.034 0.000 0.743 239 E HN 1.390 nan 8.360 nan 0.000 0.453 240 A N -1.837 121.007 122.820 0.041 0.000 2.397 240 A HA 0.047 4.366 4.320 -0.003 0.000 0.221 240 A C 0.467 178.079 177.584 0.046 0.000 2.888 240 A CA 0.329 52.391 52.037 0.041 0.000 1.593 240 A CB -0.448 18.572 19.000 0.033 0.000 0.163 240 A HN 0.104 nan 8.150 nan 0.000 0.568 241 E N -1.141 119.089 120.200 0.050 0.000 2.569 241 E HA -0.034 4.314 4.350 -0.003 0.000 0.085 241 E C 0.524 177.151 176.600 0.046 0.000 0.760 241 E CA 0.517 56.949 56.400 0.053 0.000 1.499 241 E CB -0.081 29.646 29.700 0.046 0.000 0.969 241 E HN 0.374 nan 8.360 nan 0.000 0.392 242 E N 0.674 120.903 120.200 0.048 0.000 2.112 242 E HA -0.018 4.330 4.350 -0.003 0.000 0.190 242 E C 1.882 178.504 176.600 0.037 0.000 0.979 242 E CA 1.066 57.489 56.400 0.040 0.000 0.814 242 E CB 0.212 29.942 29.700 0.051 0.000 0.762 242 E HN 0.046 nan 8.360 nan 0.000 0.460 243 R N 0.220 120.763 120.500 0.071 0.000 2.091 243 R HA -0.153 4.185 4.340 -0.003 0.000 0.238 243 R C 2.312 178.638 176.300 0.043 0.000 1.136 243 R CA 1.934 58.095 56.100 0.102 0.000 0.959 243 R CB -0.165 30.215 30.300 0.133 0.000 0.856 243 R HN 0.078 nan 8.270 nan 0.000 0.437 244 R N 1.080 121.603 120.500 0.039 0.000 2.062 244 R HA -0.152 4.186 4.340 -0.003 0.000 0.231 244 R C 1.962 178.193 176.300 -0.114 0.000 1.136 244 R CA 2.188 58.274 56.100 -0.024 0.000 0.948 244 R CB -0.371 29.991 30.300 0.104 0.000 0.845 244 R HN 0.296 nan 8.270 nan 0.000 0.430 245 K N 1.040 121.410 120.400 -0.049 0.000 2.211 245 K HA -0.105 4.213 4.320 -0.003 0.000 0.204 245 K C 1.795 178.339 176.600 -0.093 0.000 1.047 245 K CA 1.889 58.145 56.287 -0.051 0.000 0.935 245 K CB -0.300 32.188 32.500 -0.020 0.000 0.728 245 K HN 0.466 nan 8.250 nan 0.000 0.452 246 I N -2.051 118.427 120.570 -0.153 0.000 2.867 246 I HA 0.042 4.210 4.170 -0.003 0.000 0.265 246 I C 1.457 177.351 176.117 -0.372 0.000 1.162 246 I CA 0.506 61.666 61.300 -0.234 0.000 1.471 246 I CB -0.526 37.280 38.000 -0.323 0.000 1.123 246 I HN -0.052 nan 8.210 nan 0.000 0.440 247 F N 1.890 121.505 119.950 -0.558 0.000 2.446 247 F HA 0.114 4.640 4.527 -0.003 0.000 0.292 247 F C 2.680 178.001 175.800 -0.797 0.000 1.096 247 F CA 0.506 57.947 58.000 -0.933 0.000 1.438 247 F CB -0.324 37.552 39.000 -1.874 0.000 1.107 247 F HN -0.077 nan 8.300 nan 0.000 0.546 248 R N 1.751 121.914 120.500 -0.563 0.000 2.117 248 R HA -0.136 4.203 4.340 -0.003 0.000 0.243 248 R C -0.984 175.348 176.300 0.053 0.000 1.143 248 R CA 1.784 57.792 56.100 -0.153 0.000 0.968 248 R CB -1.877 28.408 30.300 -0.024 0.000 0.863 248 R HN 0.115 nan 8.270 nan 0.000 0.444 249 P HA -0.111 nan 4.420 nan 0.000 0.223 249 P C 0.083 177.313 177.300 -0.117 0.000 1.151 249 P CA 1.053 64.111 63.100 -0.071 0.000 0.787 249 P CB -0.085 31.509 31.700 -0.177 0.000 0.788 250 F N 0.148 120.094 119.950 -0.007 0.000 2.676 250 F HA 0.198 4.723 4.527 -0.003 0.000 0.300 250 F C 1.441 177.368 175.800 0.211 0.000 1.160 250 F CA -0.306 57.738 58.000 0.072 0.000 1.401 250 F CB -0.686 38.346 39.000 0.054 0.000 1.037 250 F HN -0.036 nan 8.300 nan 0.000 0.522 251 Q N 1.286 121.301 119.800 0.358 0.000 2.286 251 Q HA 0.307 4.645 4.340 -0.003 0.000 0.257 251 Q C -0.617 175.496 176.000 0.187 0.000 0.941 251 Q CA -0.351 55.680 55.803 0.380 0.000 0.912 251 Q CB 1.356 30.329 28.738 0.393 0.000 1.192 251 Q HN 0.049 nan 8.270 nan 0.000 0.410 252 V N 5.792 125.791 119.914 0.142 0.000 2.405 252 V HA 0.136 4.255 4.120 -0.003 0.000 0.264 252 V C -0.199 175.862 176.094 -0.055 0.000 1.048 252 V CA -0.185 62.138 62.300 0.039 0.000 0.966 252 V CB -0.282 31.576 31.823 0.059 0.000 1.015 252 V HN 0.894 nan 8.190 nan 0.000 0.477 253 N N 3.627 122.296 118.700 -0.052 0.000 3.102 253 N HA 0.469 5.208 4.740 -0.003 0.000 0.299 253 N C 0.246 175.701 175.510 -0.092 0.000 1.482 253 N CA -1.177 51.830 53.050 -0.072 0.000 0.785 253 N CB 0.839 39.308 38.487 -0.029 0.000 1.680 253 N HN 0.115 nan 8.380 nan 0.000 0.594 254 K N -0.660 119.691 120.400 -0.083 0.000 2.209 254 K HA -0.007 4.311 4.320 -0.003 0.000 0.204 254 K C 0.385 176.911 176.600 -0.123 0.000 1.048 254 K CA 1.256 57.488 56.287 -0.091 0.000 0.940 254 K CB -0.168 32.293 32.500 -0.066 0.000 0.729 254 K HN 0.433 nan 8.250 nan 0.000 0.451 255 D N 0.419 120.755 120.400 -0.108 0.000 2.110 255 D HA -0.063 4.575 4.640 -0.003 0.000 0.202 255 D C 1.799 177.978 176.300 -0.201 0.000 0.975 255 D CA 0.628 54.542 54.000 -0.144 0.000 0.839 255 D CB -0.260 40.497 40.800 -0.072 0.000 0.996 255 D HN 0.032 nan 8.370 nan 0.000 0.464 256 L N 1.041 122.210 121.223 -0.090 0.000 2.043 256 L HA -0.158 4.181 4.340 -0.003 0.000 0.212 256 L C 2.204 179.004 176.870 -0.116 0.000 1.075 256 L CA 1.418 56.245 54.840 -0.022 0.000 0.752 256 L CB -0.538 41.522 42.059 0.002 0.000 0.891 256 L HN -0.132 nan 8.230 nan 0.000 0.432 257 V N -0.675 119.122 119.914 -0.197 0.000 2.626 257 V HA -0.281 3.838 4.120 -0.003 0.000 0.252 257 V C 2.649 178.514 176.094 -0.380 0.000 1.067 257 V CA 1.726 63.825 62.300 -0.336 0.000 1.081 257 V CB -0.464 31.192 31.823 -0.279 0.000 0.686 257 V HN 0.507 nan 8.190 nan 0.000 0.468 258 K N -0.685 119.494 120.400 -0.369 0.000 2.089 258 K HA -0.236 4.083 4.320 -0.003 0.000 0.210 258 K C 2.044 178.425 176.600 -0.366 0.000 1.048 258 K CA 1.832 57.883 56.287 -0.392 0.000 0.926 258 K CB -0.188 32.010 32.500 -0.504 0.000 0.714 258 K HN 0.579 nan 8.250 nan 0.000 0.448 259 H N -0.657 118.343 119.070 -0.117 0.000 2.495 259 H HA 0.087 4.641 4.556 -0.003 0.000 0.287 259 H C 0.799 176.069 175.328 -0.095 0.000 1.033 259 H CA 0.831 56.825 56.048 -0.089 0.000 1.307 259 H CB -0.280 29.437 29.762 -0.076 0.000 1.401 259 H HN 0.218 nan 8.280 nan 0.000 0.555 260 A N 1.571 124.339 122.820 -0.085 0.000 2.280 260 A HA 0.223 4.541 4.320 -0.003 0.000 0.268 260 A C 0.519 178.092 177.584 -0.019 0.000 1.111 260 A CA -0.549 51.441 52.037 -0.079 0.000 0.814 260 A CB 0.621 19.476 19.000 -0.241 0.000 1.093 260 A HN 0.194 nan 8.150 nan 0.000 0.498 261 K N 0.348 120.787 120.400 0.065 0.000 2.440 261 K HA 0.081 4.400 4.320 -0.003 0.000 0.270 261 K C -1.837 174.847 176.600 0.140 0.000 0.980 261 K CA -0.809 55.536 56.287 0.097 0.000 0.953 261 K CB 0.020 32.590 32.500 0.116 0.000 0.925 261 K HN 0.343 nan 8.250 nan 0.000 0.497 262 P HA -0.171 nan 4.420 nan 0.000 0.217 262 P C 0.254 177.670 177.300 0.195 0.000 1.150 262 P CA 1.322 64.502 63.100 0.133 0.000 0.832 262 P CB 0.072 31.819 31.700 0.079 0.000 0.787 263 D N -1.013 119.479 120.400 0.153 0.000 2.370 263 D HA -0.074 4.565 4.640 -0.003 0.000 0.230 263 D C 0.415 176.783 176.300 0.113 0.000 1.143 263 D CA -0.764 53.300 54.000 0.106 0.000 0.834 263 D CB -1.471 39.369 40.800 0.067 0.000 0.944 263 D HN 0.249 nan 8.370 nan 0.000 0.504 264 Y N 0.509 120.836 120.300 0.046 0.000 2.511 264 Y HA 0.309 4.857 4.550 -0.002 0.000 0.347 264 Y C 0.007 175.943 175.900 0.060 0.000 1.257 264 Y CA -1.092 57.043 58.100 0.058 0.000 1.469 264 Y CB 0.390 38.892 38.460 0.069 0.000 1.353 264 Y HN -0.200 nan 8.280 nan 0.000 0.617 265 M N 5.082 124.509 119.600 -0.288 0.000 2.129 265 M HA 0.251 4.730 4.480 -0.003 0.000 0.348 265 M C -1.305 174.791 176.300 -0.339 0.000 1.116 265 M CA -0.492 54.587 55.300 -0.368 0.000 1.022 265 M CB 0.928 33.437 32.600 -0.152 0.000 1.599 265 M HN 0.713 nan 8.290 nan 0.000 0.449 266 F N 5.186 124.816 119.950 -0.532 0.000 2.424 266 F HA 0.577 5.102 4.527 -0.003 0.000 0.356 266 F C -0.870 174.806 175.800 -0.207 0.000 1.110 266 F CA -0.329 57.562 58.000 -0.182 0.000 1.161 266 F CB 0.475 39.421 39.000 -0.090 0.000 1.115 266 F HN 0.503 nan 8.300 nan 0.000 0.507 267 M N 6.098 124.976 119.600 -1.204 0.000 2.602 267 M HA 0.374 4.852 4.480 -0.003 0.000 0.312 267 M C -1.497 173.845 176.300 -1.596 0.000 1.181 267 M CA -0.711 53.877 55.300 -1.186 0.000 0.910 267 M CB 2.505 34.618 32.600 -0.810 0.000 1.723 267 M HN 0.748 nan 8.290 nan 0.000 0.459 268 H N 0.054 118.356 119.070 -1.281 0.000 3.099 268 H HA 0.209 4.764 4.556 -0.003 0.000 0.342 268 H C 0.462 175.443 175.328 -0.578 0.000 1.054 268 H CA -0.958 54.558 56.048 -0.886 0.000 1.328 268 H CB 1.382 30.826 29.762 -0.532 0.000 1.876 268 H HN 1.021 nan 8.280 nan 0.000 0.495 269 C N 4.302 123.552 119.300 -0.084 0.000 2.437 269 C HA 0.253 4.711 4.460 -0.003 0.000 0.283 269 C C 0.943 175.970 174.990 0.063 0.000 1.424 269 C CA -0.007 59.031 59.018 0.033 0.000 1.782 269 C CB -1.815 26.022 27.740 0.161 0.000 1.833 269 C HN 0.786 nan 8.230 nan 0.000 0.532 270 L N -1.605 119.703 121.223 0.142 0.000 0.585 270 L HA -0.093 4.245 4.340 -0.003 0.000 0.356 270 L C -2.213 174.670 176.870 0.022 0.000 0.973 270 L CA 0.041 54.830 54.840 -0.086 0.000 1.223 270 L CB -1.252 40.719 42.059 -0.145 0.000 0.012 270 L HN 0.111 nan 8.230 nan 0.000 0.091 271 P HA 0.349 nan 4.420 nan 0.000 0.274 271 P C -0.882 176.271 177.300 -0.245 0.000 1.231 271 P CA -0.255 62.777 63.100 -0.113 0.000 0.790 271 P CB 1.187 32.860 31.700 -0.044 0.000 0.951 272 A N 2.489 125.085 122.820 -0.372 0.000 2.303 272 A HA 0.451 4.770 4.320 -0.003 0.000 0.317 272 A C -0.322 177.183 177.584 -0.132 0.000 1.149 272 A CA -0.523 51.260 52.037 -0.424 0.000 0.822 272 A CB 0.158 18.785 19.000 -0.621 0.000 1.131 272 A HN 0.571 nan 8.150 nan 0.000 0.493 273 H N 1.992 120.991 119.070 -0.117 0.000 2.818 273 H HA 0.259 4.813 4.556 -0.003 0.000 0.269 273 H C 0.068 175.308 175.328 -0.147 0.000 1.277 273 H CA -0.130 55.833 56.048 -0.141 0.000 1.290 273 H CB -0.051 29.587 29.762 -0.207 0.000 1.479 273 H HN 0.588 nan 8.280 nan 0.000 0.507 274 R N 0.321 120.831 120.500 0.018 0.000 2.623 274 R HA 0.236 4.574 4.340 -0.003 0.000 0.271 274 R C 1.239 177.521 176.300 -0.030 0.000 1.043 274 R CA 1.150 57.239 56.100 -0.019 0.000 1.083 274 R CB 0.349 30.644 30.300 -0.008 0.000 0.974 274 R HN 0.950 nan 8.270 nan 0.000 0.436 275 G N 1.069 109.847 108.800 -0.036 0.000 2.199 275 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.254 275 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.254 275 G C 0.533 175.415 174.900 -0.030 0.000 0.982 275 G CA 0.486 45.575 45.100 -0.018 0.000 0.632 275 G HN 0.626 nan 8.290 nan 0.000 0.529 276 E N -0.272 119.831 120.200 -0.161 0.000 3.271 276 E HA 0.107 4.455 4.350 -0.003 0.000 0.331 276 E C 2.142 178.380 176.600 -0.603 0.000 0.732 276 E CA 0.077 56.183 56.400 -0.491 0.000 1.395 276 E CB -0.140 29.087 29.700 -0.789 0.000 2.445 276 E HN 0.336 nan 8.360 nan 0.000 0.544 277 E N 1.485 121.133 120.200 -0.919 0.000 2.265 277 E HA -0.077 4.271 4.350 -0.003 0.000 0.196 277 E C 0.707 177.293 176.600 -0.023 0.000 0.996 277 E CA 0.610 56.752 56.400 -0.432 0.000 0.832 277 E CB 0.408 29.815 29.700 -0.489 0.000 0.756 277 E HN 0.054 nan 8.360 nan 0.000 0.491 278 V N 0.781 120.665 119.914 -0.050 0.000 3.120 278 V HA 0.351 4.469 4.120 -0.003 0.000 0.303 278 V C -0.991 175.068 176.094 -0.058 0.000 1.238 278 V CA -0.149 62.135 62.300 -0.026 0.000 1.008 278 V CB 2.269 34.121 31.823 0.049 0.000 1.064 278 V HN 0.371 nan 8.190 nan 0.000 0.434 279 T N 0.489 114.989 114.554 -0.090 0.000 2.929 279 T HA 0.421 4.769 4.350 -0.003 0.000 0.284 279 T C 0.520 175.171 174.700 -0.081 0.000 1.014 279 T CA -0.383 61.677 62.100 -0.067 0.000 1.051 279 T CB 1.418 70.253 68.868 -0.054 0.000 1.028 279 T HN 0.644 nan 8.240 nan 0.000 0.485 280 D N 1.368 121.741 120.400 -0.045 0.000 2.133 280 D HA -0.126 4.512 4.640 -0.003 0.000 0.195 280 D C 1.384 177.659 176.300 -0.043 0.000 0.997 280 D CA 1.639 55.620 54.000 -0.031 0.000 0.840 280 D CB -0.320 40.474 40.800 -0.009 0.000 0.947 280 D HN 0.729 nan 8.370 nan 0.000 0.452 281 D N -0.245 120.125 120.400 -0.050 0.000 2.219 281 D HA -0.084 4.554 4.640 -0.003 0.000 0.205 281 D C 2.117 178.368 176.300 -0.081 0.000 0.970 281 D CA 0.329 54.300 54.000 -0.048 0.000 0.851 281 D CB 0.058 40.834 40.800 -0.041 0.000 0.943 281 D HN 0.098 nan 8.370 nan 0.000 0.488 282 V N 0.372 120.193 119.914 -0.155 0.000 2.379 282 V HA -0.062 4.057 4.120 -0.003 0.000 0.243 282 V C 2.169 178.090 176.094 -0.288 0.000 1.035 282 V CA 0.693 62.837 62.300 -0.261 0.000 1.035 282 V CB -0.205 31.348 31.823 -0.449 0.000 0.673 282 V HN 0.194 nan 8.190 nan 0.000 0.457 283 I N 0.259 120.662 120.570 -0.278 0.000 2.315 283 I HA -0.205 3.963 4.170 -0.003 0.000 0.248 283 I C 1.567 177.679 176.117 -0.010 0.000 1.117 283 I CA 1.601 62.831 61.300 -0.117 0.000 1.404 283 I CB -0.042 37.928 38.000 -0.049 0.000 1.071 283 I HN 0.337 nan 8.210 nan 0.000 0.419 284 D N 0.924 121.330 120.400 0.010 0.000 2.328 284 D HA 0.022 4.661 4.640 -0.003 0.000 0.226 284 D C 0.939 177.268 176.300 0.047 0.000 1.066 284 D CA 0.261 54.306 54.000 0.075 0.000 0.861 284 D CB -0.114 40.731 40.800 0.076 0.000 0.912 284 D HN 0.336 nan 8.370 nan 0.000 0.521 285 S N 0.499 116.204 115.700 0.009 0.000 2.603 285 S HA 0.219 4.687 4.470 -0.003 0.000 0.268 285 S C -1.684 172.928 174.600 0.020 0.000 1.317 285 S CA -1.026 57.180 58.200 0.010 0.000 1.012 285 S CB 2.171 65.369 63.200 -0.003 0.000 0.926 285 S HN -0.261 nan 8.310 nan 0.000 0.539 286 P HA -0.027 nan 4.420 nan 0.000 0.219 286 P C 0.445 177.733 177.300 -0.020 0.000 1.146 286 P CA 1.169 64.276 63.100 0.011 0.000 0.808 286 P CB -0.158 31.549 31.700 0.013 0.000 0.779 287 N N -1.712 116.961 118.700 -0.045 0.000 2.463 287 N HA -0.015 4.724 4.740 -0.003 0.000 0.181 287 N C 0.455 175.855 175.510 -0.184 0.000 1.078 287 N CA 0.216 53.163 53.050 -0.171 0.000 0.902 287 N CB -0.199 38.117 38.487 -0.285 0.000 0.970 287 N HN 0.005 nan 8.380 nan 0.000 0.451 288 S N 0.257 115.930 115.700 -0.044 0.000 2.549 288 S HA 0.191 4.660 4.470 -0.003 0.000 0.279 288 S C 0.719 175.272 174.600 -0.079 0.000 1.321 288 S CA -0.632 57.584 58.200 0.027 0.000 1.054 288 S CB 0.672 63.933 63.200 0.101 0.000 0.899 288 S HN 0.144 nan 8.310 nan 0.000 0.497 289 V N 3.691 123.509 119.914 -0.161 0.000 2.988 289 V HA 0.271 4.389 4.120 -0.003 0.000 0.356 289 V C 1.159 177.098 176.094 -0.258 0.000 1.380 289 V CA 0.257 62.458 62.300 -0.165 0.000 1.184 289 V CB -0.404 31.332 31.823 -0.146 0.000 1.204 289 V HN 0.801 nan 8.190 nan 0.000 0.530 290 V N -2.725 116.922 119.914 -0.446 0.000 2.626 290 V HA -0.082 4.036 4.120 -0.003 0.000 0.252 290 V C 2.002 177.788 176.094 -0.513 0.000 1.067 290 V CA 1.768 63.705 62.300 -0.605 0.000 1.081 290 V CB -1.165 30.144 31.823 -0.857 0.000 0.686 290 V HN 0.654 nan 8.190 nan 0.000 0.468 291 W N 0.502 121.769 121.300 -0.055 0.000 2.443 291 W HA 0.063 4.721 4.660 -0.003 0.000 0.296 291 W C 2.321 178.819 176.519 -0.034 0.000 1.202 291 W CA 0.503 57.822 57.345 -0.043 0.000 1.312 291 W CB -0.447 28.995 29.460 -0.030 0.000 1.120 291 W HN 0.186 nan 8.180 nan 0.000 0.536 292 D N 0.248 120.734 120.400 0.143 0.000 2.149 292 D HA -0.249 4.389 4.640 -0.003 0.000 0.198 292 D C 1.964 178.283 176.300 0.032 0.000 0.990 292 D CA 1.583 55.630 54.000 0.078 0.000 0.839 292 D CB -0.737 40.085 40.800 0.036 0.000 0.948 292 D HN 0.312 nan 8.370 nan 0.000 0.460 293 Q N 0.363 120.137 119.800 -0.042 0.000 2.079 293 Q HA -0.104 4.235 4.340 -0.003 0.000 0.200 293 Q C 2.000 177.974 176.000 -0.044 0.000 0.974 293 Q CA 1.470 57.229 55.803 -0.074 0.000 0.840 293 Q CB -0.024 28.608 28.738 -0.176 0.000 0.898 293 Q HN 0.191 nan 8.270 nan 0.000 0.430 294 A N 0.996 123.801 122.820 -0.026 0.000 1.930 294 A HA -0.215 4.104 4.320 -0.003 0.000 0.217 294 A C 1.906 179.502 177.584 0.019 0.000 1.175 294 A CA 1.479 53.522 52.037 0.009 0.000 0.627 294 A CB -0.657 18.394 19.000 0.084 0.000 0.815 294 A HN 0.633 nan 8.150 nan 0.000 0.443 295 E N 0.147 120.380 120.200 0.055 0.000 2.085 295 E HA -0.242 4.106 4.350 -0.003 0.000 0.194 295 E C 1.307 177.897 176.600 -0.017 0.000 0.994 295 E CA 1.362 57.781 56.400 0.031 0.000 0.801 295 E CB -0.167 29.603 29.700 0.116 0.000 0.743 295 E HN 0.529 nan 8.360 nan 0.000 0.453 296 N N 0.579 119.321 118.700 0.069 0.000 2.519 296 N HA -0.106 4.633 4.740 -0.003 0.000 0.186 296 N C 1.448 176.954 175.510 -0.008 0.000 1.062 296 N CA 0.452 53.568 53.050 0.109 0.000 0.910 296 N CB -0.124 38.425 38.487 0.104 0.000 0.958 296 N HN 0.170 nan 8.380 nan 0.000 0.445 297 R N 0.477 120.935 120.500 -0.069 0.000 2.081 297 R HA -0.077 4.261 4.340 -0.003 0.000 0.235 297 R C 1.995 178.171 176.300 -0.207 0.000 1.131 297 R CA 0.491 56.517 56.100 -0.125 0.000 0.960 297 R CB -1.013 29.218 30.300 -0.114 0.000 0.856 297 R HN 0.253 nan 8.270 nan 0.000 0.436 298 L N 0.962 122.029 121.223 -0.260 0.000 1.994 298 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 298 L C 2.297 179.002 176.870 -0.274 0.000 1.071 298 L CA 1.935 56.570 54.840 -0.342 0.000 0.745 298 L CB -0.791 41.007 42.059 -0.435 0.000 0.892 298 L HN 0.179 nan 8.230 nan 0.000 0.431 299 H N -0.236 118.843 119.070 0.015 0.000 2.357 299 H HA 0.028 4.582 4.556 -0.004 0.000 0.301 299 H C 2.140 177.515 175.328 0.079 0.000 1.082 299 H CA 1.401 57.494 56.048 0.075 0.000 1.342 299 H CB -0.645 29.166 29.762 0.082 0.000 1.389 299 H HN 0.534 nan 8.280 nan 0.000 0.511 300 A N 1.118 124.008 122.820 0.118 0.000 1.930 300 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 300 A C 2.363 179.962 177.584 0.025 0.000 1.175 300 A CA 1.286 53.365 52.037 0.070 0.000 0.627 300 A CB -0.349 18.663 19.000 0.019 0.000 0.815 300 A HN 0.403 nan 8.150 nan 0.000 0.443 301 Q N -0.503 119.247 119.800 -0.083 0.000 2.172 301 Q HA -0.070 4.268 4.340 -0.003 0.000 0.200 301 Q C 1.960 177.949 176.000 -0.019 0.000 0.964 301 Q CA 1.282 56.988 55.803 -0.162 0.000 0.855 301 Q CB -0.096 28.266 28.738 -0.626 0.000 0.918 301 Q HN 0.618 nan 8.270 nan 0.000 0.444 302 K N 0.495 120.910 120.400 0.025 0.000 2.063 302 K HA -0.152 4.166 4.320 -0.003 0.000 0.208 302 K C 2.084 178.887 176.600 0.338 0.000 1.048 302 K CA 1.214 57.570 56.287 0.115 0.000 0.928 302 K CB -0.169 32.359 32.500 0.047 0.000 0.713 302 K HN 0.158 nan 8.250 nan 0.000 0.442 303 A N 0.899 123.955 122.820 0.394 0.000 1.858 303 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 303 A C 2.352 180.057 177.584 0.202 0.000 1.190 303 A CA 1.646 53.866 52.037 0.306 0.000 0.617 303 A CB -0.826 18.245 19.000 0.117 0.000 0.827 303 A HN 0.074 nan 8.150 nan 0.000 0.443 304 V N 0.224 120.228 119.914 0.150 0.000 2.252 304 V HA -0.323 3.795 4.120 -0.003 0.000 0.249 304 V C 2.614 178.813 176.094 0.175 0.000 1.056 304 V CA 2.252 64.639 62.300 0.144 0.000 1.022 304 V CB -0.925 30.978 31.823 0.133 0.000 0.641 304 V HN 0.577 nan 8.190 nan 0.000 0.445 305 L N -0.001 121.340 121.223 0.196 0.000 2.017 305 L HA -0.169 4.170 4.340 -0.003 0.000 0.208 305 L C 2.741 179.725 176.870 0.190 0.000 1.073 305 L CA 1.691 56.647 54.840 0.194 0.000 0.745 305 L CB -0.868 41.308 42.059 0.194 0.000 0.894 305 L HN 0.362 nan 8.230 nan 0.000 0.432 306 A N -0.087 122.879 122.820 0.244 0.000 1.933 306 A HA -0.153 4.166 4.320 -0.003 0.000 0.218 306 A C 2.256 179.956 177.584 0.194 0.000 1.175 306 A CA 1.502 53.699 52.037 0.267 0.000 0.628 306 A CB -0.629 18.655 19.000 0.474 0.000 0.814 306 A HN 0.370 nan 8.150 nan 0.000 0.444 307 L N -0.355 120.968 121.223 0.166 0.000 2.131 307 L HA -0.090 4.248 4.340 -0.003 0.000 0.206 307 L C 2.554 179.487 176.870 0.105 0.000 1.087 307 L CA 1.280 56.188 54.840 0.113 0.000 0.767 307 L CB -0.282 41.832 42.059 0.092 0.000 0.917 307 L HN 0.440 nan 8.230 nan 0.000 0.441 308 V N -3.945 116.040 119.914 0.118 0.000 3.052 308 V HA -0.022 4.096 4.120 -0.003 0.000 0.254 308 V C 1.768 177.916 176.094 0.090 0.000 1.100 308 V CA 0.881 63.241 62.300 0.100 0.000 1.112 308 V CB -0.026 31.863 31.823 0.110 0.000 0.738 308 V HN 0.391 nan 8.190 nan 0.000 0.469 309 M N 0.490 120.153 119.600 0.105 0.000 2.367 309 M HA 0.446 4.925 4.480 -0.003 0.000 0.256 309 M C 1.913 178.272 176.300 0.097 0.000 1.091 309 M CA 0.865 56.223 55.300 0.095 0.000 1.049 309 M CB 0.464 33.126 32.600 0.104 0.000 1.406 309 M HN 0.365 nan 8.290 nan 0.000 0.498 310 G N 0.565 109.431 108.800 0.110 0.000 2.490 310 G HA2 0.098 4.057 3.960 -0.003 0.000 0.211 310 G HA3 0.098 4.057 3.960 -0.003 0.000 0.211 310 G C 1.036 175.990 174.900 0.091 0.000 1.159 310 G CA 0.114 45.282 45.100 0.113 0.000 0.819 310 G HN 0.492 nan 8.290 nan 0.000 0.539 311 G N 1.917 110.765 108.800 0.079 0.000 2.726 311 G HA2 0.366 4.325 3.960 -0.003 0.000 0.283 311 G HA3 0.366 4.325 3.960 -0.003 0.000 0.283 311 G C 0.335 175.266 174.900 0.051 0.000 0.689 311 G CA -0.190 44.945 45.100 0.059 0.000 2.087 311 G HN 0.529 nan 8.290 nan 0.000 0.546 312 I N -0.539 120.063 120.570 0.053 0.000 2.498 312 I HA 0.818 4.986 4.170 -0.003 0.000 0.301 312 I C -0.052 176.087 176.117 0.037 0.000 0.984 312 I CA -1.062 60.266 61.300 0.047 0.000 1.204 312 I CB 2.032 40.064 38.000 0.053 0.000 1.362 312 I HN 0.396 nan 8.210 nan 0.000 0.471 313 K N 0.000 120.418 120.400 0.031 0.000 2.780 313 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 313 K CA 0.000 56.301 56.287 0.024 0.000 0.838 313 K CB 0.000 32.511 32.500 0.018 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543