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 2evo_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIKTPEDIEK MRVAGRLAAE VLEMIEPYVK PGVSTGELDR ICNDYIVNEQ DATA SEQUENCE HAVSACLGYH GYPKSVCISI NEVVCHGIPD DAKLLKDGDI VNIDVTVIKD DATA SEQUENCE GFHGDTSKMF IVGKPTIMGE RLCRITQESL YLALRMVKPG INLREIGAAI DATA SEQUENCE QKFVEAEGFS VVREYCGHGI GRGFHEEPQV LHYDSRETNV VLKPGMTFTI DATA SEQUENCE EPMVNAGKKE IRTMKDGWTV KTKDRSLSAQ YEHTIVVTDN GCEILTLRKD DATA SEQUENCE DTIPAIISHD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.654 174.600 0.091 0.000 1.055 4 S CA 0.000 58.249 58.200 0.082 0.000 1.107 4 S CB 0.000 63.252 63.200 0.086 0.000 0.593 5 I N 1.307 121.924 120.570 0.079 0.000 2.362 5 I HA 0.543 4.719 4.170 0.009 0.000 0.289 5 I C -0.319 175.843 176.117 0.076 0.000 0.994 5 I CA -0.521 60.823 61.300 0.073 0.000 1.158 5 I CB 1.346 39.379 38.000 0.054 0.000 1.315 5 I HN 0.626 nan 8.210 nan 0.000 0.451 6 K N 3.693 124.137 120.400 0.074 0.000 2.185 6 K HA 0.386 4.712 4.320 0.009 0.000 0.271 6 K C 0.511 177.128 176.600 0.029 0.000 1.013 6 K CA -0.286 56.041 56.287 0.066 0.000 0.943 6 K CB 0.789 33.319 32.500 0.050 0.000 0.998 6 K HN 0.750 nan 8.250 nan 0.000 0.468 7 T N -0.897 113.670 114.554 0.022 0.000 2.874 7 T HA 0.261 4.617 4.350 0.009 0.000 0.281 7 T C -1.563 173.116 174.700 -0.035 0.000 0.994 7 T CA -1.627 60.474 62.100 0.003 0.000 1.015 7 T CB 1.005 69.882 68.868 0.015 0.000 1.028 7 T HN 0.334 nan 8.240 nan 0.000 0.523 8 P HA -0.113 nan 4.420 nan 0.000 0.218 8 P C 0.950 178.202 177.300 -0.080 0.000 1.148 8 P CA 1.219 64.288 63.100 -0.052 0.000 0.822 8 P CB 0.162 31.841 31.700 -0.035 0.000 0.784 9 E N 0.273 120.433 120.200 -0.067 0.000 2.077 9 E HA -0.153 4.202 4.350 0.009 0.000 0.193 9 E C 1.899 178.390 176.600 -0.181 0.000 0.989 9 E CA 1.287 57.637 56.400 -0.083 0.000 0.800 9 E CB -0.877 28.803 29.700 -0.033 0.000 0.746 9 E HN 0.312 nan 8.360 nan 0.000 0.452 10 D N 0.192 120.465 120.400 -0.212 0.000 2.097 10 D HA -0.120 4.526 4.640 0.009 0.000 0.195 10 D C 2.073 178.002 176.300 -0.620 0.000 0.989 10 D CA 0.855 54.535 54.000 -0.533 0.000 0.827 10 D CB -0.242 40.424 40.800 -0.224 0.000 0.966 10 D HN 0.209 nan 8.370 nan 0.000 0.456 11 I N 1.098 121.486 120.570 -0.303 0.000 2.286 11 I HA -0.212 3.964 4.170 0.009 0.000 0.248 11 I C 2.458 178.444 176.117 -0.219 0.000 1.115 11 I CA 0.886 62.050 61.300 -0.225 0.000 1.392 11 I CB -0.129 37.796 38.000 -0.125 0.000 1.065 11 I HN -0.108 nan 8.210 nan 0.000 0.418 12 E N 1.493 121.576 120.200 -0.196 0.000 2.085 12 E HA -0.222 4.134 4.350 0.009 0.000 0.194 12 E C 2.105 178.601 176.600 -0.172 0.000 0.994 12 E CA 1.458 57.769 56.400 -0.148 0.000 0.801 12 E CB -0.044 29.588 29.700 -0.112 0.000 0.743 12 E HN 0.469 nan 8.360 nan 0.000 0.453 13 K N -0.444 119.787 120.400 -0.280 0.000 2.148 13 K HA 0.010 4.336 4.320 0.009 0.000 0.204 13 K C 2.263 178.735 176.600 -0.213 0.000 1.050 13 K CA 0.975 57.109 56.287 -0.255 0.000 0.942 13 K CB -0.084 32.194 32.500 -0.370 0.000 0.724 13 K HN 0.133 nan 8.250 nan 0.000 0.446 14 M N 0.175 119.591 119.600 -0.307 0.000 2.319 14 M HA -0.073 4.412 4.480 0.009 0.000 0.265 14 M C 1.938 178.196 176.300 -0.071 0.000 1.068 14 M CA 1.275 56.499 55.300 -0.127 0.000 1.118 14 M CB -0.032 32.495 32.600 -0.122 0.000 1.395 14 M HN 0.074 nan 8.290 nan 0.000 0.435 15 R N -0.397 120.047 120.500 -0.093 0.000 2.092 15 R HA -0.075 4.270 4.340 0.009 0.000 0.231 15 R C 2.142 178.418 176.300 -0.040 0.000 1.119 15 R CA 1.122 57.184 56.100 -0.063 0.000 0.970 15 R CB -0.481 29.779 30.300 -0.068 0.000 0.864 15 R HN 0.232 nan 8.270 nan 0.000 0.440 16 V N 1.033 120.921 119.914 -0.043 0.000 2.270 16 V HA -0.234 3.892 4.120 0.009 0.000 0.245 16 V C 2.474 178.562 176.094 -0.009 0.000 1.043 16 V CA 2.043 64.330 62.300 -0.023 0.000 1.014 16 V CB -0.722 31.088 31.823 -0.022 0.000 0.645 16 V HN 0.390 nan 8.190 nan 0.000 0.447 17 A N 0.434 123.253 122.820 -0.001 0.000 1.902 17 A HA -0.097 4.228 4.320 0.009 0.000 0.217 17 A C 2.404 179.993 177.584 0.007 0.000 1.181 17 A CA 1.998 54.039 52.037 0.006 0.000 0.623 17 A CB -1.260 17.764 19.000 0.040 0.000 0.818 17 A HN 0.540 nan 8.150 nan 0.000 0.443 18 G N -0.603 108.204 108.800 0.011 0.000 2.418 18 G HA2 -0.261 3.705 3.960 0.009 0.000 0.217 18 G HA3 -0.261 3.705 3.960 0.009 0.000 0.217 18 G C 1.735 176.651 174.900 0.027 0.000 1.158 18 G CA 1.078 46.190 45.100 0.020 0.000 0.771 18 G HN 0.583 nan 8.290 nan 0.000 0.545 19 R N -0.033 120.476 120.500 0.015 0.000 2.081 19 R HA 0.053 4.398 4.340 0.009 0.000 0.235 19 R C 2.548 178.873 176.300 0.042 0.000 1.131 19 R CA 1.058 57.172 56.100 0.025 0.000 0.960 19 R CB -0.365 29.941 30.300 0.011 0.000 0.856 19 R HN 0.391 nan 8.270 nan 0.000 0.436 20 L N 0.229 121.469 121.223 0.028 0.000 2.017 20 L HA -0.150 4.195 4.340 0.009 0.000 0.208 20 L C 2.761 179.666 176.870 0.059 0.000 1.073 20 L CA 1.411 56.270 54.840 0.033 0.000 0.745 20 L CB -0.664 41.390 42.059 -0.008 0.000 0.894 20 L HN 0.346 nan 8.230 nan 0.000 0.432 21 A N 0.057 122.901 122.820 0.040 0.000 1.908 21 A HA -0.197 4.129 4.320 0.009 0.000 0.218 21 A C 2.525 180.159 177.584 0.082 0.000 1.181 21 A CA 1.864 53.931 52.037 0.049 0.000 0.627 21 A CB -0.731 18.288 19.000 0.031 0.000 0.818 21 A HN 0.423 nan 8.150 nan 0.000 0.445 22 A N -0.224 122.650 122.820 0.090 0.000 1.933 22 A HA -0.162 4.163 4.320 0.009 0.000 0.218 22 A C 1.883 179.534 177.584 0.112 0.000 1.175 22 A CA 1.565 53.667 52.037 0.110 0.000 0.628 22 A CB -0.512 18.553 19.000 0.108 0.000 0.814 22 A HN 0.645 nan 8.150 nan 0.000 0.444 23 E N -0.311 119.959 120.200 0.118 0.000 2.268 23 E HA -0.078 4.278 4.350 0.009 0.000 0.195 23 E C 1.836 178.529 176.600 0.155 0.000 0.995 23 E CA 0.931 57.417 56.400 0.144 0.000 0.836 23 E CB -0.178 29.633 29.700 0.185 0.000 0.763 23 E HN 0.436 nan 8.360 nan 0.000 0.491 24 V N 1.357 121.371 119.914 0.167 0.000 2.358 24 V HA -0.225 3.901 4.120 0.009 0.000 0.246 24 V C 2.209 178.348 176.094 0.076 0.000 1.047 24 V CA 1.329 63.712 62.300 0.138 0.000 1.035 24 V CB -0.308 31.596 31.823 0.135 0.000 0.658 24 V HN 0.282 nan 8.190 nan 0.000 0.452 25 L N -0.489 120.806 121.223 0.121 0.000 2.141 25 L HA -0.140 4.206 4.340 0.009 0.000 0.209 25 L C 2.541 179.532 176.870 0.202 0.000 1.094 25 L CA 1.441 56.399 54.840 0.197 0.000 0.763 25 L CB -0.529 41.640 42.059 0.183 0.000 0.908 25 L HN 0.393 nan 8.230 nan 0.000 0.437 26 E N -0.259 120.017 120.200 0.127 0.000 2.072 26 E HA -0.246 4.110 4.350 0.009 0.000 0.191 26 E C 2.206 178.837 176.600 0.052 0.000 0.985 26 E CA 1.104 57.565 56.400 0.102 0.000 0.801 26 E CB -0.127 29.619 29.700 0.077 0.000 0.750 26 E HN 0.323 nan 8.360 nan 0.000 0.452 27 M N 0.935 120.517 119.600 -0.031 0.000 2.117 27 M HA -0.134 4.351 4.480 0.009 0.000 0.262 27 M C 2.144 178.448 176.300 0.007 0.000 1.065 27 M CA 1.348 56.567 55.300 -0.134 0.000 1.114 27 M CB -0.236 32.046 32.600 -0.529 0.000 1.361 27 M HN 0.130 nan 8.290 nan 0.000 0.408 28 I N 0.977 121.544 120.570 -0.006 0.000 2.761 28 I HA -0.154 4.022 4.170 0.009 0.000 0.261 28 I C 2.191 178.291 176.117 -0.028 0.000 1.198 28 I CA 1.055 62.358 61.300 0.005 0.000 1.482 28 I CB -0.524 37.389 38.000 -0.145 0.000 1.100 28 I HN 0.441 nan 8.210 nan 0.000 0.445 29 E N 1.026 121.220 120.200 -0.010 0.000 2.086 29 E HA -0.265 4.090 4.350 0.009 0.000 0.205 29 E C -0.620 175.950 176.600 -0.050 0.000 1.027 29 E CA 2.109 58.504 56.400 -0.008 0.000 0.830 29 E CB -0.945 28.931 29.700 0.293 0.000 0.751 29 E HN 0.324 nan 8.360 nan 0.000 0.456 30 P HA -0.147 nan 4.420 nan 0.000 0.221 30 P C 0.289 177.477 177.300 -0.186 0.000 1.145 30 P CA 1.223 64.243 63.100 -0.134 0.000 0.795 30 P CB -0.130 31.433 31.700 -0.228 0.000 0.775 31 Y N -1.612 118.600 120.300 -0.148 0.000 2.519 31 Y HA 0.007 4.562 4.550 0.009 0.000 0.287 31 Y C 1.107 176.904 175.900 -0.171 0.000 1.128 31 Y CA 0.138 58.150 58.100 -0.147 0.000 1.282 31 Y CB -0.452 37.913 38.460 -0.158 0.000 1.027 31 Y HN -0.321 nan 8.280 nan 0.000 0.551 32 V N 3.936 123.791 119.914 -0.097 0.000 2.242 32 V HA 0.063 4.189 4.120 0.009 0.000 0.242 32 V C -0.060 175.991 176.094 -0.071 0.000 1.240 32 V CA -0.083 62.117 62.300 -0.167 0.000 1.211 32 V CB -1.574 29.999 31.823 -0.418 0.000 1.338 32 V HN 0.219 nan 8.190 nan 0.000 0.499 33 K N 3.198 123.575 120.400 -0.038 0.000 2.466 33 K HA 0.728 5.053 4.320 0.009 0.000 0.260 33 K C -3.261 173.332 176.600 -0.012 0.000 1.011 33 K CA -2.551 53.724 56.287 -0.019 0.000 0.871 33 K CB 1.448 33.934 32.500 -0.023 0.000 1.404 33 K HN -0.018 nan 8.250 nan 0.000 0.450 34 P HA -0.054 nan 4.420 nan 0.000 0.261 34 P C 0.547 177.845 177.300 -0.005 0.000 1.173 34 P CA 1.737 64.835 63.100 -0.004 0.000 0.760 34 P CB 0.371 32.071 31.700 -0.001 0.000 0.783 35 G N 1.389 110.186 108.800 -0.004 0.000 2.258 35 G HA2 -0.237 3.729 3.960 0.009 0.000 0.233 35 G HA3 -0.237 3.729 3.960 0.009 0.000 0.233 35 G C 0.205 175.103 174.900 -0.004 0.000 1.006 35 G CA -0.016 45.082 45.100 -0.003 0.000 0.620 35 G HN 0.681 nan 8.290 nan 0.000 0.511 36 V N 2.532 122.443 119.914 -0.005 0.000 2.775 36 V HA 0.629 4.755 4.120 0.009 0.000 0.299 36 V C 0.990 177.075 176.094 -0.015 0.000 1.062 36 V CA 0.666 62.963 62.300 -0.006 0.000 1.063 36 V CB 1.557 33.378 31.823 -0.003 0.000 0.994 36 V HN 1.344 nan 8.190 nan 0.000 0.483 37 S N 2.993 118.681 115.700 -0.019 0.000 2.617 37 S HA 0.269 4.744 4.470 0.009 0.000 0.283 37 S C 1.162 175.743 174.600 -0.033 0.000 1.189 37 S CA 0.109 58.296 58.200 -0.022 0.000 1.036 37 S CB 1.442 64.631 63.200 -0.020 0.000 1.014 37 S HN 1.079 nan 8.310 nan 0.000 0.522 38 T N -0.604 113.933 114.554 -0.028 0.000 2.915 38 T HA 0.043 4.399 4.350 0.009 0.000 0.269 38 T C 1.896 176.573 174.700 -0.038 0.000 1.071 38 T CA 1.062 63.143 62.100 -0.032 0.000 1.132 38 T CB -1.145 67.715 68.868 -0.013 0.000 0.878 38 T HN 0.828 nan 8.240 nan 0.000 0.479 39 G N 1.186 109.964 108.800 -0.036 0.000 2.402 39 G HA2 -0.160 3.805 3.960 0.009 0.000 0.216 39 G HA3 -0.160 3.805 3.960 0.009 0.000 0.216 39 G C 1.526 176.394 174.900 -0.053 0.000 1.162 39 G CA 0.870 45.945 45.100 -0.042 0.000 0.777 39 G HN 0.559 nan 8.290 nan 0.000 0.539 40 E N 0.443 120.611 120.200 -0.054 0.000 2.106 40 E HA 0.018 4.373 4.350 0.009 0.000 0.192 40 E C 2.508 179.040 176.600 -0.113 0.000 0.984 40 E CA 0.523 56.882 56.400 -0.070 0.000 0.806 40 E CB -0.411 29.258 29.700 -0.052 0.000 0.750 40 E HN 0.425 nan 8.360 nan 0.000 0.458 41 L N 0.387 121.541 121.223 -0.114 0.000 2.046 41 L HA -0.188 4.158 4.340 0.009 0.000 0.208 41 L C 2.273 179.056 176.870 -0.145 0.000 1.077 41 L CA 1.848 56.590 54.840 -0.164 0.000 0.747 41 L CB -0.515 41.462 42.059 -0.137 0.000 0.896 41 L HN 0.256 nan 8.230 nan 0.000 0.432 42 D N -0.046 120.300 120.400 -0.089 0.000 2.117 42 D HA -0.255 4.391 4.640 0.009 0.000 0.197 42 D C 2.332 178.591 176.300 -0.069 0.000 0.987 42 D CA 1.234 55.198 54.000 -0.059 0.000 0.829 42 D CB 0.070 40.848 40.800 -0.037 0.000 0.961 42 D HN 0.050 nan 8.370 nan 0.000 0.460 43 R N -0.083 120.369 120.500 -0.079 0.000 2.081 43 R HA -0.076 4.269 4.340 0.009 0.000 0.235 43 R C 2.392 178.633 176.300 -0.097 0.000 1.131 43 R CA 1.276 57.331 56.100 -0.074 0.000 0.960 43 R CB -0.276 29.984 30.300 -0.067 0.000 0.856 43 R HN 0.305 nan 8.270 nan 0.000 0.436 44 I N 0.041 120.511 120.570 -0.167 0.000 2.226 44 I HA -0.368 3.808 4.170 0.009 0.000 0.245 44 I C 2.435 178.451 176.117 -0.169 0.000 1.100 44 I CA 1.077 62.226 61.300 -0.253 0.000 1.374 44 I CB -0.311 37.355 38.000 -0.555 0.000 1.057 44 I HN 0.348 nan 8.210 nan 0.000 0.413 45 C N 0.279 119.494 119.300 -0.141 0.000 2.432 45 C HA -0.171 4.295 4.460 0.009 0.000 0.277 45 C C 2.735 177.736 174.990 0.019 0.000 1.249 45 C CA 1.113 60.104 59.018 -0.044 0.000 1.725 45 C CB -1.467 26.250 27.740 -0.040 0.000 2.028 45 C HN 0.566 nan 8.230 nan 0.000 0.477 46 N N 0.752 119.444 118.700 -0.013 0.000 2.120 46 N HA -0.159 4.587 4.740 0.009 0.000 0.188 46 N C 1.137 176.642 175.510 -0.008 0.000 1.024 46 N CA 1.550 54.594 53.050 -0.009 0.000 0.852 46 N CB -0.287 38.189 38.487 -0.018 0.000 1.003 46 N HN 0.454 nan 8.380 nan 0.000 0.424 47 D N -0.219 120.176 120.400 -0.008 0.000 2.123 47 D HA -0.169 4.477 4.640 0.009 0.000 0.196 47 D C 1.626 177.935 176.300 0.015 0.000 0.992 47 D CA 0.800 54.798 54.000 -0.004 0.000 0.833 47 D CB -0.461 40.335 40.800 -0.006 0.000 0.954 47 D HN 0.382 nan 8.370 nan 0.000 0.455 48 Y N 1.213 121.459 120.300 -0.089 0.000 2.163 48 Y HA -0.110 4.446 4.550 0.010 0.000 0.288 48 Y C 2.210 178.052 175.900 -0.097 0.000 1.136 48 Y CA 1.101 59.149 58.100 -0.087 0.000 1.147 48 Y CB -0.391 38.023 38.460 -0.076 0.000 0.987 48 Y HN -0.091 nan 8.280 nan 0.000 0.509 49 I N -1.208 119.317 120.570 -0.075 0.000 2.142 49 I HA -0.321 3.855 4.170 0.009 0.000 0.240 49 I C 2.169 178.173 176.117 -0.189 0.000 1.078 49 I CA 1.519 62.728 61.300 -0.152 0.000 1.343 49 I CB -0.596 37.374 38.000 -0.050 0.000 1.046 49 I HN 0.067 nan 8.210 nan 0.000 0.405 50 V N 0.961 120.801 119.914 -0.123 0.000 2.346 50 V HA -0.167 3.959 4.120 0.009 0.000 0.244 50 V C 1.975 177.988 176.094 -0.134 0.000 1.037 50 V CA 1.738 63.981 62.300 -0.095 0.000 1.029 50 V CB -0.703 31.095 31.823 -0.042 0.000 0.663 50 V HN 0.427 nan 8.190 nan 0.000 0.454 51 N N -0.120 118.482 118.700 -0.163 0.000 2.333 51 N HA -0.047 4.699 4.740 0.009 0.000 0.178 51 N C 1.683 176.931 175.510 -0.437 0.000 1.018 51 N CA 0.966 53.907 53.050 -0.181 0.000 0.882 51 N CB 0.111 38.552 38.487 -0.077 0.000 0.984 51 N HN 0.616 nan 8.380 nan 0.000 0.434 52 E N 0.375 120.257 120.200 -0.530 0.000 2.256 52 E HA 0.101 4.457 4.350 0.009 0.000 0.198 52 E C 1.293 177.432 176.600 -0.768 0.000 0.908 52 E CA 0.190 56.215 56.400 -0.625 0.000 0.915 52 E CB 0.045 29.455 29.700 -0.484 0.000 0.890 52 E HN 0.310 nan 8.360 nan 0.000 0.484 53 Q N 0.228 119.605 119.800 -0.706 0.000 2.424 53 Q HA 0.005 4.350 4.340 0.009 0.000 0.204 53 Q C -0.357 175.490 176.000 -0.255 0.000 0.933 53 Q CA 0.197 55.732 55.803 -0.448 0.000 0.929 53 Q CB 0.261 28.770 28.738 -0.382 0.000 1.037 53 Q HN 0.317 nan 8.270 nan 0.000 0.511 54 H N -1.345 117.638 119.070 -0.146 0.000 2.713 54 H HA -0.177 4.385 4.556 0.010 0.000 0.311 54 H C -0.172 175.105 175.328 -0.085 0.000 1.175 54 H CA 0.863 56.854 56.048 -0.095 0.000 1.143 54 H CB -1.712 28.006 29.762 -0.074 0.000 1.434 54 H HN 0.420 nan 8.280 nan 0.000 0.418 55 A N -0.628 122.167 122.820 -0.042 0.000 2.578 55 A HA 0.877 5.203 4.320 0.009 0.000 0.255 55 A C -0.208 177.340 177.584 -0.060 0.000 1.251 55 A CA 0.046 52.052 52.037 -0.051 0.000 0.882 55 A CB 2.399 21.353 19.000 -0.076 0.000 1.416 55 A HN 0.274 nan 8.150 nan 0.000 0.462 56 V N -0.732 119.136 119.914 -0.076 0.000 3.049 56 V HA 0.645 4.771 4.120 0.009 0.000 0.309 56 V C -0.109 175.931 176.094 -0.090 0.000 1.148 56 V CA -0.094 62.165 62.300 -0.069 0.000 0.990 56 V CB 2.196 33.985 31.823 -0.056 0.000 1.039 56 V HN 1.284 nan 8.190 nan 0.000 0.430 57 S N 3.782 119.445 115.700 -0.061 0.000 2.505 57 S HA 0.506 4.982 4.470 0.009 0.000 0.276 57 S C 1.145 175.696 174.600 -0.081 0.000 1.274 57 S CA 0.228 58.389 58.200 -0.065 0.000 1.053 57 S CB 1.269 64.461 63.200 -0.014 0.000 0.919 57 S HN 1.459 nan 8.310 nan 0.000 0.490 58 A N 4.000 126.713 122.820 -0.178 0.000 2.119 58 A HA 0.058 4.384 4.320 0.009 0.000 0.216 58 A C 2.026 179.590 177.584 -0.034 0.000 1.152 58 A CA 0.792 52.704 52.037 -0.208 0.000 0.708 58 A CB -0.900 17.797 19.000 -0.505 0.000 0.805 58 A HN 0.947 nan 8.150 nan 0.000 0.460 59 C N -1.256 118.052 119.300 0.012 0.000 2.475 59 C HA 0.143 4.609 4.460 0.009 0.000 0.279 59 C C 1.194 176.343 174.990 0.265 0.000 1.322 59 C CA -0.445 58.665 59.018 0.153 0.000 1.734 59 C CB -1.509 26.253 27.740 0.037 0.000 2.005 59 C HN 0.570 nan 8.230 nan 0.000 0.495 60 L N 2.203 123.536 121.223 0.184 0.000 2.742 60 L HA 0.368 4.714 4.340 0.009 0.000 0.275 60 L C 1.203 178.173 176.870 0.168 0.000 1.141 60 L CA 1.518 56.451 54.840 0.156 0.000 0.987 60 L CB -0.750 41.354 42.059 0.075 0.000 1.319 60 L HN 0.604 nan 8.230 nan 0.000 0.478 61 G N 3.241 112.148 108.800 0.178 0.000 2.241 61 G HA2 -0.364 3.602 3.960 0.009 0.000 0.244 61 G HA3 -0.364 3.602 3.960 0.009 0.000 0.244 61 G C 0.208 175.264 174.900 0.260 0.000 0.998 61 G CA 0.170 45.373 45.100 0.173 0.000 0.621 61 G HN 0.720 nan 8.290 nan 0.000 0.519 62 Y N 2.817 123.234 120.300 0.196 0.000 2.745 62 Y HA 0.292 4.848 4.550 0.010 0.000 0.335 62 Y C 1.564 177.657 175.900 0.321 0.000 1.212 62 Y CA 1.394 59.623 58.100 0.214 0.000 1.535 62 Y CB -0.744 37.831 38.460 0.191 0.000 1.220 62 Y HN 0.542 nan 8.280 nan 0.000 0.531 63 H N 3.351 122.263 119.070 -0.264 0.000 2.776 63 H HA -0.249 4.313 4.556 0.010 0.000 0.300 63 H C 1.388 176.858 175.328 0.236 0.000 1.161 63 H CA 0.350 56.328 56.048 -0.118 0.000 1.147 63 H CB -1.247 28.379 29.762 -0.225 0.000 1.366 63 H HN 1.148 nan 8.280 nan 0.000 0.397 64 G N -0.783 108.213 108.800 0.327 0.000 2.176 64 G HA2 -0.384 3.581 3.960 0.009 0.000 0.253 64 G HA3 -0.384 3.581 3.960 0.009 0.000 0.253 64 G C 0.026 175.125 174.900 0.332 0.000 0.979 64 G CA 0.215 45.513 45.100 0.331 0.000 0.641 64 G HN 0.577 nan 8.290 nan 0.000 0.530 65 Y N 2.983 123.327 120.300 0.073 0.000 2.620 65 Y HA 0.359 4.915 4.550 0.010 0.000 0.330 65 Y C -0.387 175.376 175.900 -0.228 0.000 1.186 65 Y CA -0.547 57.264 58.100 -0.481 0.000 1.467 65 Y CB 1.126 39.186 38.460 -0.666 0.000 1.262 65 Y HN 0.076 nan 8.280 nan 0.000 0.550 66 P HA 0.001 nan 4.420 nan 0.000 0.245 66 P C -0.372 176.668 177.300 -0.434 0.000 1.203 66 P CA 0.882 63.704 63.100 -0.463 0.000 0.792 66 P CB 0.736 32.210 31.700 -0.378 0.000 0.997 67 K N -0.899 119.092 120.400 -0.681 0.000 2.312 67 K HA 0.421 4.747 4.320 0.009 0.000 0.236 67 K C 1.180 177.839 176.600 0.098 0.000 1.079 67 K CA -0.691 55.452 56.287 -0.240 0.000 0.900 67 K CB 0.698 33.056 32.500 -0.237 0.000 1.297 67 K HN -0.296 nan 8.250 nan 0.000 0.498 68 S N -0.303 115.452 115.700 0.093 0.000 2.456 68 S HA 0.042 4.518 4.470 0.009 0.000 0.224 68 S C 0.809 175.476 174.600 0.111 0.000 1.035 68 S CA -0.003 58.255 58.200 0.097 0.000 0.940 68 S CB 0.192 63.410 63.200 0.031 0.000 0.799 68 S HN 0.469 nan 8.310 nan 0.000 0.508 69 V N -2.093 117.902 119.914 0.134 0.000 3.160 69 V HA 0.668 4.794 4.120 0.009 0.000 0.310 69 V C -1.008 175.167 176.094 0.136 0.000 1.181 69 V CA -1.372 60.982 62.300 0.090 0.000 1.047 69 V CB 1.298 33.151 31.823 0.050 0.000 1.068 69 V HN 0.066 nan 8.190 nan 0.000 0.441 70 C N 2.185 121.526 119.300 0.067 0.000 2.329 70 C HA 0.751 5.216 4.460 0.009 0.000 0.329 70 C C -0.018 175.025 174.990 0.087 0.000 1.275 70 C CA -0.304 58.772 59.018 0.096 0.000 1.726 70 C CB -0.226 27.544 27.740 0.050 0.000 2.291 70 C HN 0.739 nan 8.230 nan 0.000 0.514 71 I N 3.287 123.912 120.570 0.091 0.000 2.439 71 I HA 0.253 4.428 4.170 0.009 0.000 0.283 71 I C -0.250 175.899 176.117 0.054 0.000 1.023 71 I CA 0.275 61.611 61.300 0.059 0.000 1.100 71 I CB 1.261 39.283 38.000 0.037 0.000 1.238 71 I HN 0.569 nan 8.210 nan 0.000 0.445 72 S N 7.221 122.942 115.700 0.035 0.000 2.498 72 S HA 0.581 5.057 4.470 0.009 0.000 0.324 72 S C -0.185 174.417 174.600 0.004 0.000 1.071 72 S CA -0.488 57.722 58.200 0.017 0.000 1.113 72 S CB 0.945 64.138 63.200 -0.011 0.000 0.976 72 S HN 0.363 nan 8.310 nan 0.000 0.462 73 I N 3.797 124.372 120.570 0.008 0.000 2.353 73 I HA 0.254 4.430 4.170 0.009 0.000 0.293 73 I C 0.822 176.935 176.117 -0.006 0.000 0.992 73 I CA -0.514 60.788 61.300 0.004 0.000 1.268 73 I CB 0.648 38.653 38.000 0.009 0.000 1.387 73 I HN 0.594 nan 8.210 nan 0.000 0.478 74 N N 4.355 123.047 118.700 -0.014 0.000 1.482 74 N HA -0.322 4.424 4.740 0.009 0.000 0.143 74 N C 1.358 176.850 175.510 -0.029 0.000 0.494 74 N CA 2.157 55.194 53.050 -0.022 0.000 1.128 74 N CB -0.737 37.743 38.487 -0.011 0.000 1.360 74 N HN 0.822 nan 8.380 nan 0.000 0.441 75 E N 2.538 122.727 120.200 -0.020 0.000 2.478 75 E HA -0.000 4.355 4.350 0.009 0.000 0.198 75 E C 0.313 176.902 176.600 -0.019 0.000 1.046 75 E CA 0.412 56.800 56.400 -0.020 0.000 0.870 75 E CB -0.327 29.368 29.700 -0.009 0.000 0.818 75 E HN 0.374 nan 8.360 nan 0.000 0.527 76 V N 2.653 122.558 119.914 -0.015 0.000 2.446 76 V HA -0.050 4.076 4.120 0.009 0.000 0.276 76 V C 1.678 177.746 176.094 -0.044 0.000 1.030 76 V CA -0.114 62.178 62.300 -0.014 0.000 1.033 76 V CB 1.187 33.014 31.823 0.006 0.000 0.993 76 V HN 0.028 nan 8.190 nan 0.000 0.477 77 V N 4.487 124.362 119.914 -0.066 0.000 2.379 77 V HA -0.089 4.037 4.120 0.009 0.000 0.245 77 V C 0.883 176.871 176.094 -0.177 0.000 1.044 77 V CA 1.695 63.928 62.300 -0.112 0.000 1.036 77 V CB -0.233 31.520 31.823 -0.116 0.000 0.664 77 V HN 1.090 nan 8.190 nan 0.000 0.453 78 C N -3.534 115.636 119.300 -0.217 0.000 3.259 78 C HA 0.514 4.979 4.460 0.009 0.000 0.344 78 C C 0.311 175.232 174.990 -0.114 0.000 1.401 78 C CA -0.677 58.175 59.018 -0.277 0.000 1.219 78 C CB 0.693 28.045 27.740 -0.647 0.000 1.521 78 C HN 0.679 nan 8.230 nan 0.000 0.455 79 H N -0.541 118.517 119.070 -0.021 0.000 2.820 79 H HA -0.132 4.429 4.556 0.010 0.000 0.295 79 H C 0.969 176.402 175.328 0.175 0.000 1.187 79 H CA 0.508 56.614 56.048 0.097 0.000 1.144 79 H CB -1.225 28.689 29.762 0.253 0.000 1.354 79 H HN 1.214 nan 8.280 nan 0.000 0.395 80 G N 0.964 109.888 108.800 0.208 0.000 2.343 80 G HA2 0.353 4.319 3.960 0.009 0.000 0.254 80 G HA3 0.353 4.319 3.960 0.009 0.000 0.254 80 G C 0.358 175.364 174.900 0.177 0.000 1.277 80 G CA -0.429 44.767 45.100 0.161 0.000 0.909 80 G HN 0.352 nan 8.290 nan 0.000 0.502 81 I N 4.238 124.893 120.570 0.141 0.000 2.352 81 I HA 0.128 4.303 4.170 0.009 0.000 0.290 81 I C -1.824 174.301 176.117 0.013 0.000 1.036 81 I CA -1.724 59.607 61.300 0.052 0.000 1.336 81 I CB 1.573 39.546 38.000 -0.044 0.000 1.407 81 I HN 0.252 nan 8.210 nan 0.000 0.497 82 P HA -0.042 nan 4.420 nan 0.000 0.264 82 P C -0.955 176.325 177.300 -0.033 0.000 1.183 82 P CA 0.364 63.456 63.100 -0.014 0.000 0.763 82 P CB 0.416 32.104 31.700 -0.021 0.000 0.807 83 D N 1.738 122.124 120.400 -0.023 0.000 2.788 83 D HA 0.095 4.741 4.640 0.009 0.000 0.247 83 D C 0.210 176.497 176.300 -0.021 0.000 1.236 83 D CA -0.388 53.599 54.000 -0.022 0.000 0.898 83 D CB 0.903 41.697 40.800 -0.009 0.000 1.401 83 D HN 0.110 nan 8.370 nan 0.000 0.549 84 D N 2.371 122.757 120.400 -0.024 0.000 2.309 84 D HA -0.079 4.567 4.640 0.009 0.000 0.212 84 D C 1.305 177.596 176.300 -0.015 0.000 0.968 84 D CA 0.810 54.797 54.000 -0.022 0.000 0.882 84 D CB 0.318 41.105 40.800 -0.022 0.000 0.918 84 D HN 0.489 nan 8.370 nan 0.000 0.503 85 A N -0.084 122.729 122.820 -0.012 0.000 2.267 85 A HA 0.040 4.366 4.320 0.009 0.000 0.213 85 A C 1.134 178.715 177.584 -0.005 0.000 1.192 85 A CA -0.077 51.956 52.037 -0.007 0.000 0.851 85 A CB 0.209 19.206 19.000 -0.005 0.000 0.881 85 A HN -0.111 nan 8.150 nan 0.000 0.494 86 K N 1.439 121.836 120.400 -0.006 0.000 2.263 86 K HA 0.501 4.826 4.320 0.009 0.000 0.282 86 K C -0.913 175.684 176.600 -0.005 0.000 1.089 86 K CA -0.069 56.216 56.287 -0.003 0.000 0.907 86 K CB -0.262 32.238 32.500 0.001 0.000 1.148 86 K HN 0.337 nan 8.250 nan 0.000 0.470 87 L N 5.664 126.884 121.223 -0.004 0.000 2.307 87 L HA 0.420 4.765 4.340 0.009 0.000 0.282 87 L C 0.074 176.942 176.870 -0.004 0.000 1.051 87 L CA -1.041 53.796 54.840 -0.005 0.000 0.804 87 L CB 0.905 42.962 42.059 -0.004 0.000 1.197 87 L HN 0.384 nan 8.230 nan 0.000 0.431 88 L N 3.705 124.924 121.223 -0.006 0.000 2.417 88 L HA 0.404 4.750 4.340 0.009 0.000 0.268 88 L C 0.190 177.060 176.870 -0.001 0.000 1.158 88 L CA -0.236 54.601 54.840 -0.004 0.000 0.819 88 L CB 0.815 42.868 42.059 -0.009 0.000 1.112 88 L HN 0.692 nan 8.230 nan 0.000 0.458 89 K N -0.187 120.215 120.400 0.003 0.000 2.466 89 K HA 0.381 4.707 4.320 0.009 0.000 0.260 89 K C -1.267 175.337 176.600 0.007 0.000 1.011 89 K CA -1.048 55.242 56.287 0.004 0.000 0.871 89 K CB 1.405 33.907 32.500 0.004 0.000 1.404 89 K HN 0.281 nan 8.250 nan 0.000 0.450 90 D N -0.244 120.161 120.400 0.007 0.000 2.583 90 D HA 0.150 4.796 4.640 0.009 0.000 0.232 90 D C 1.127 177.434 176.300 0.011 0.000 1.128 90 D CA 2.876 56.882 54.000 0.010 0.000 0.859 90 D CB 0.166 40.971 40.800 0.008 0.000 1.169 90 D HN 0.799 nan 8.370 nan 0.000 0.481 91 G N 3.055 111.864 108.800 0.015 0.000 2.253 91 G HA2 -0.274 3.692 3.960 0.009 0.000 0.251 91 G HA3 -0.274 3.692 3.960 0.009 0.000 0.251 91 G C 0.119 175.027 174.900 0.014 0.000 0.998 91 G CA 0.112 45.221 45.100 0.015 0.000 0.621 91 G HN 0.628 nan 8.290 nan 0.000 0.524 92 D N 1.225 121.634 120.400 0.015 0.000 2.472 92 D HA 0.419 5.064 4.640 0.009 0.000 0.237 92 D C 1.190 177.503 176.300 0.022 0.000 1.141 92 D CA 0.683 54.691 54.000 0.014 0.000 0.875 92 D CB 0.663 41.471 40.800 0.015 0.000 1.192 92 D HN 0.822 nan 8.370 nan 0.000 0.450 93 I N -1.313 119.264 120.570 0.011 0.000 2.404 93 I HA 0.568 4.744 4.170 0.009 0.000 0.293 93 I C -0.831 175.294 176.117 0.013 0.000 0.992 93 I CA -0.908 60.398 61.300 0.010 0.000 1.149 93 I CB 1.688 39.676 38.000 -0.019 0.000 1.315 93 I HN -0.126 nan 8.210 nan 0.000 0.446 94 V N 5.448 125.391 119.914 0.048 0.000 2.577 94 V HA 0.405 4.530 4.120 0.009 0.000 0.303 94 V C -0.380 175.765 176.094 0.085 0.000 1.042 94 V CA -0.577 61.764 62.300 0.068 0.000 0.872 94 V CB 1.678 33.560 31.823 0.099 0.000 0.998 94 V HN 0.878 nan 8.190 nan 0.000 0.423 95 N N 4.615 123.324 118.700 0.014 0.000 2.421 95 N HA 0.545 5.291 4.740 0.009 0.000 0.285 95 N C -1.311 174.236 175.510 0.062 0.000 1.027 95 N CA -0.368 52.659 53.050 -0.037 0.000 0.918 95 N CB 1.622 40.040 38.487 -0.115 0.000 1.152 95 N HN 0.669 nan 8.380 nan 0.000 0.485 96 I N 2.122 122.768 120.570 0.127 0.000 2.410 96 I HA 0.149 4.324 4.170 0.009 0.000 0.286 96 I C -0.550 175.617 176.117 0.083 0.000 1.009 96 I CA -0.818 60.565 61.300 0.139 0.000 1.111 96 I CB 1.683 39.819 38.000 0.228 0.000 1.262 96 I HN 0.368 nan 8.210 nan 0.000 0.443 97 D N 6.568 127.004 120.400 0.059 0.000 2.280 97 D HA 0.437 5.083 4.640 0.009 0.000 0.236 97 D C -0.933 175.405 176.300 0.062 0.000 1.082 97 D CA -0.170 53.864 54.000 0.058 0.000 0.834 97 D CB 1.910 42.757 40.800 0.080 0.000 1.100 97 D HN 0.083 nan 8.370 nan 0.000 0.486 98 V N 3.123 123.071 119.914 0.058 0.000 2.628 98 V HA 0.611 4.737 4.120 0.009 0.000 0.306 98 V C 0.060 176.157 176.094 0.005 0.000 1.045 98 V CA -0.539 61.782 62.300 0.035 0.000 0.905 98 V CB 2.192 34.041 31.823 0.045 0.000 0.997 98 V HN 0.646 nan 8.190 nan 0.000 0.436 99 T N 3.236 117.749 114.554 -0.067 0.000 3.109 99 T HA 0.552 4.907 4.350 0.009 0.000 0.311 99 T C -0.820 173.748 174.700 -0.220 0.000 1.011 99 T CA -0.353 61.625 62.100 -0.203 0.000 1.026 99 T CB 1.626 70.183 68.868 -0.518 0.000 1.047 99 T HN 0.344 nan 8.240 nan 0.000 0.448 100 V N 4.289 124.092 119.914 -0.185 0.000 2.715 100 V HA 0.633 4.758 4.120 0.009 0.000 0.310 100 V C -0.398 175.536 176.094 -0.267 0.000 1.054 100 V CA -0.941 61.252 62.300 -0.178 0.000 0.928 100 V CB 2.044 33.811 31.823 -0.094 0.000 1.007 100 V HN 0.783 nan 8.190 nan 0.000 0.437 101 I N 3.451 123.842 120.570 -0.298 0.000 2.433 101 I HA 0.641 4.817 4.170 0.009 0.000 0.292 101 I C -0.577 175.430 176.117 -0.183 0.000 1.001 101 I CA -0.736 60.334 61.300 -0.383 0.000 1.119 101 I CB 1.949 39.654 38.000 -0.491 0.000 1.289 101 I HN 0.471 nan 8.210 nan 0.000 0.438 102 K N 4.591 124.925 120.400 -0.109 0.000 2.565 102 K HA 0.276 4.602 4.320 0.009 0.000 0.251 102 K C -0.552 176.067 176.600 0.032 0.000 0.956 102 K CA -0.335 55.931 56.287 -0.035 0.000 0.809 102 K CB 0.955 33.442 32.500 -0.021 0.000 1.267 102 K HN 0.505 nan 8.250 nan 0.000 0.438 103 D N 3.542 123.961 120.400 0.031 0.000 2.837 103 D HA -0.174 4.472 4.640 0.009 0.000 0.230 103 D C 0.687 177.069 176.300 0.136 0.000 1.152 103 D CA 2.705 56.754 54.000 0.082 0.000 0.736 103 D CB -1.087 39.775 40.800 0.103 0.000 1.084 103 D HN 1.095 nan 8.370 nan 0.000 0.429 104 G N -2.043 106.764 108.800 0.012 0.000 2.205 104 G HA2 -0.297 3.669 3.960 0.009 0.000 0.261 104 G HA3 -0.297 3.669 3.960 0.009 0.000 0.261 104 G C 0.279 174.993 174.900 -0.311 0.000 0.980 104 G CA 0.319 45.343 45.100 -0.128 0.000 0.632 104 G HN 0.457 nan 8.290 nan 0.000 0.533 105 F N 0.337 120.262 119.950 -0.042 0.000 2.538 105 F HA 0.748 5.280 4.527 0.010 0.000 0.325 105 F C 0.632 176.380 175.800 -0.086 0.000 1.066 105 F CA -1.007 57.000 58.000 0.012 0.000 0.946 105 F CB 1.462 40.476 39.000 0.024 0.000 1.199 105 F HN 0.037 nan 8.300 nan 0.000 0.473 106 H N -0.150 118.969 119.070 0.081 0.000 2.472 106 H HA 0.620 5.182 4.556 0.009 0.000 0.335 106 H C 0.136 175.452 175.328 -0.018 0.000 1.136 106 H CA -0.872 55.139 56.048 -0.061 0.000 1.264 106 H CB 1.388 31.036 29.762 -0.189 0.000 1.486 106 H HN 0.730 nan 8.280 nan 0.000 0.517 107 G N 1.251 110.070 108.800 0.031 0.000 2.626 107 G HA2 0.383 4.349 3.960 0.009 0.000 0.304 107 G HA3 0.383 4.349 3.960 0.009 0.000 0.304 107 G C -1.307 173.591 174.900 -0.003 0.000 1.385 107 G CA -0.462 44.653 45.100 0.026 0.000 0.957 107 G HN 0.574 nan 8.290 nan 0.000 0.504 108 D N 0.736 121.160 120.400 0.039 0.000 2.593 108 D HA 0.682 5.328 4.640 0.009 0.000 0.251 108 D C -0.570 175.784 176.300 0.090 0.000 1.140 108 D CA -0.179 53.858 54.000 0.062 0.000 0.855 108 D CB 2.195 43.084 40.800 0.149 0.000 1.267 108 D HN 0.364 nan 8.370 nan 0.000 0.532 109 T N 0.939 115.539 114.554 0.076 0.000 2.840 109 T HA 0.669 5.025 4.350 0.009 0.000 0.317 109 T C -1.639 173.070 174.700 0.015 0.000 1.401 109 T CA -0.392 61.738 62.100 0.049 0.000 1.028 109 T CB 0.964 69.878 68.868 0.077 0.000 1.317 109 T HN 0.414 nan 8.240 nan 0.000 0.495 110 S N 2.080 117.746 115.700 -0.057 0.000 2.596 110 S HA 0.906 5.382 4.470 0.009 0.000 0.270 110 S C -1.497 172.955 174.600 -0.247 0.000 1.155 110 S CA -0.839 57.303 58.200 -0.097 0.000 0.827 110 S CB 2.058 65.215 63.200 -0.071 0.000 1.130 110 S HN 1.161 nan 8.310 nan 0.000 0.467 111 K N 0.131 120.291 120.400 -0.398 0.000 2.578 111 K HA 0.620 4.946 4.320 0.009 0.000 0.287 111 K C -1.351 174.670 176.600 -0.964 0.000 1.010 111 K CA -1.106 54.702 56.287 -0.799 0.000 0.889 111 K CB 1.148 33.310 32.500 -0.564 0.000 1.514 111 K HN 0.482 nan 8.250 nan 0.000 0.424 112 M N 1.588 120.429 119.600 -1.265 0.000 2.367 112 M HA 0.462 4.948 4.480 0.009 0.000 0.339 112 M C -1.145 174.781 176.300 -0.624 0.000 1.177 112 M CA -0.391 54.479 55.300 -0.716 0.000 1.068 112 M CB 0.342 32.632 32.600 -0.518 0.000 1.602 112 M HN 0.603 nan 8.290 nan 0.000 0.457 113 F N 2.210 122.094 119.950 -0.109 0.000 2.532 113 F HA 0.607 5.141 4.527 0.011 0.000 0.321 113 F C 0.007 175.789 175.800 -0.030 0.000 1.089 113 F CA -0.644 57.330 58.000 -0.043 0.000 0.926 113 F CB 1.490 40.471 39.000 -0.033 0.000 1.168 113 F HN 0.354 nan 8.300 nan 0.000 0.459 114 I N 3.448 124.117 120.570 0.165 0.000 2.377 114 I HA 0.379 4.555 4.170 0.009 0.000 0.293 114 I C -0.763 175.409 176.117 0.092 0.000 0.987 114 I CA -1.054 60.303 61.300 0.095 0.000 1.185 114 I CB 1.696 39.733 38.000 0.062 0.000 1.341 114 I HN 0.204 nan 8.210 nan 0.000 0.455 115 V N 6.112 126.064 119.914 0.063 0.000 2.498 115 V HA 0.525 4.651 4.120 0.009 0.000 0.279 115 V C 1.026 177.137 176.094 0.029 0.000 1.048 115 V CA 0.319 62.644 62.300 0.041 0.000 0.967 115 V CB 0.412 32.250 31.823 0.025 0.000 0.988 115 V HN 1.125 nan 8.190 nan 0.000 0.473 116 G N 4.606 113.421 108.800 0.024 0.000 2.596 116 G HA2 -0.327 3.639 3.960 0.009 0.000 0.295 116 G HA3 -0.327 3.639 3.960 0.009 0.000 0.295 116 G C 0.209 175.122 174.900 0.021 0.000 1.240 116 G CA 0.579 45.690 45.100 0.018 0.000 0.985 116 G HN 0.921 nan 8.290 nan 0.000 0.555 117 K N 2.952 123.362 120.400 0.017 0.000 2.349 117 K HA 0.361 4.687 4.320 0.009 0.000 0.289 117 K C -1.774 174.838 176.600 0.020 0.000 1.064 117 K CA -1.040 55.258 56.287 0.018 0.000 0.947 117 K CB 0.743 33.252 32.500 0.014 0.000 1.007 117 K HN 0.366 nan 8.250 nan 0.000 0.478 118 P HA 0.015 nan 4.420 nan 0.000 0.275 118 P C -0.635 176.678 177.300 0.022 0.000 1.228 118 P CA -0.324 62.791 63.100 0.025 0.000 0.786 118 P CB 0.987 32.705 31.700 0.030 0.000 0.927 119 T N -0.614 113.952 114.554 0.020 0.000 2.918 119 T HA 0.255 4.610 4.350 0.009 0.000 0.283 119 T C 1.681 176.396 174.700 0.025 0.000 1.001 119 T CA -0.854 61.258 62.100 0.020 0.000 1.041 119 T CB 0.404 69.281 68.868 0.016 0.000 1.028 119 T HN 0.123 nan 8.240 nan 0.000 0.511 120 I N 0.819 121.405 120.570 0.027 0.000 2.127 120 I HA -0.152 4.023 4.170 0.009 0.000 0.241 120 I C 2.455 178.600 176.117 0.047 0.000 1.075 120 I CA 1.650 62.971 61.300 0.035 0.000 1.334 120 I CB -1.143 36.876 38.000 0.033 0.000 1.040 120 I HN 0.655 nan 8.210 nan 0.000 0.405 121 M N 0.301 119.930 119.600 0.048 0.000 2.229 121 M HA -0.061 4.424 4.480 0.009 0.000 0.264 121 M C 2.347 178.664 176.300 0.029 0.000 1.063 121 M CA 1.452 56.791 55.300 0.065 0.000 1.114 121 M CB -1.832 30.806 32.600 0.063 0.000 1.387 121 M HN 0.272 nan 8.290 nan 0.000 0.420 122 G N -0.269 108.538 108.800 0.012 0.000 2.404 122 G HA2 -0.219 3.746 3.960 0.009 0.000 0.215 122 G HA3 -0.219 3.746 3.960 0.009 0.000 0.215 122 G C 1.545 176.447 174.900 0.004 0.000 1.174 122 G CA 0.669 45.764 45.100 -0.008 0.000 0.780 122 G HN 0.448 nan 8.290 nan 0.000 0.537 123 E N 0.837 121.052 120.200 0.025 0.000 2.072 123 E HA -0.135 4.221 4.350 0.009 0.000 0.191 123 E C 2.459 179.087 176.600 0.046 0.000 0.985 123 E CA 0.891 57.312 56.400 0.035 0.000 0.801 123 E CB -0.241 29.481 29.700 0.037 0.000 0.750 123 E HN 0.463 nan 8.360 nan 0.000 0.452 124 R N 0.144 120.685 120.500 0.067 0.000 2.073 124 R HA -0.159 4.186 4.340 0.009 0.000 0.234 124 R C 2.694 179.075 176.300 0.136 0.000 1.134 124 R CA 1.481 57.655 56.100 0.123 0.000 0.952 124 R CB -0.441 29.966 30.300 0.178 0.000 0.850 124 R HN 0.207 nan 8.270 nan 0.000 0.433 125 L N 0.690 121.915 121.223 0.003 0.000 2.012 125 L HA -0.206 4.140 4.340 0.009 0.000 0.210 125 L C 2.173 178.977 176.870 -0.110 0.000 1.073 125 L CA 1.766 56.429 54.840 -0.295 0.000 0.748 125 L CB -0.705 41.072 42.059 -0.471 0.000 0.891 125 L HN 0.332 nan 8.230 nan 0.000 0.431 126 C N -0.540 118.751 119.300 -0.016 0.000 2.432 126 C HA -0.128 4.338 4.460 0.009 0.000 0.277 126 C C 2.892 177.924 174.990 0.069 0.000 1.249 126 C CA 1.059 60.139 59.018 0.102 0.000 1.725 126 C CB -1.019 26.788 27.740 0.111 0.000 2.028 126 C HN 0.631 nan 8.230 nan 0.000 0.477 127 R N 0.911 121.424 120.500 0.023 0.000 2.083 127 R HA -0.122 4.223 4.340 0.009 0.000 0.237 127 R C 2.011 178.302 176.300 -0.016 0.000 1.137 127 R CA 1.823 57.903 56.100 -0.034 0.000 0.951 127 R CB -0.302 30.010 30.300 0.020 0.000 0.851 127 R HN 0.330 nan 8.270 nan 0.000 0.434 128 I N 1.012 121.648 120.570 0.111 0.000 2.226 128 I HA -0.219 3.957 4.170 0.009 0.000 0.245 128 I C 2.089 178.340 176.117 0.223 0.000 1.100 128 I CA 1.623 63.068 61.300 0.241 0.000 1.374 128 I CB -1.382 36.824 38.000 0.342 0.000 1.057 128 I HN 0.308 nan 8.210 nan 0.000 0.413 129 T N 0.272 114.880 114.554 0.090 0.000 2.708 129 T HA -0.250 4.106 4.350 0.009 0.000 0.266 129 T C 1.863 176.484 174.700 -0.132 0.000 1.037 129 T CA 1.518 63.654 62.100 0.059 0.000 1.146 129 T CB -0.253 68.677 68.868 0.103 0.000 0.865 129 T HN 0.390 nan 8.240 nan 0.000 0.435 130 Q N 0.414 119.897 119.800 -0.529 0.000 2.084 130 Q HA -0.167 4.179 4.340 0.009 0.000 0.202 130 Q C 2.125 177.660 176.000 -0.776 0.000 0.978 130 Q CA 1.195 56.314 55.803 -1.140 0.000 0.844 130 Q CB 0.027 27.739 28.738 -1.709 0.000 0.898 130 Q HN 0.364 nan 8.270 nan 0.000 0.426 131 E N 0.195 120.141 120.200 -0.424 0.000 2.204 131 E HA -0.134 4.221 4.350 0.009 0.000 0.194 131 E C 2.094 178.538 176.600 -0.260 0.000 0.989 131 E CA 1.265 57.503 56.400 -0.270 0.000 0.824 131 E CB -0.126 29.540 29.700 -0.057 0.000 0.756 131 E HN 0.473 nan 8.360 nan 0.000 0.477 132 S N 0.807 116.469 115.700 -0.064 0.000 2.402 132 S HA -0.129 4.347 4.470 0.009 0.000 0.229 132 S C 2.048 176.639 174.600 -0.016 0.000 1.021 132 S CA 0.888 59.094 58.200 0.011 0.000 0.974 132 S CB -0.284 63.077 63.200 0.269 0.000 0.800 132 S HN 0.206 nan 8.310 nan 0.000 0.484 133 L N 0.338 121.536 121.223 -0.041 0.000 2.072 133 L HA 0.119 4.465 4.340 0.009 0.000 0.205 133 L C 2.239 179.214 176.870 0.174 0.000 1.079 133 L CA 1.643 56.512 54.840 0.048 0.000 0.752 133 L CB -1.166 40.899 42.059 0.010 0.000 0.906 133 L HN 0.210 nan 8.230 nan 0.000 0.436 134 Y N 0.381 120.638 120.300 -0.071 0.000 2.181 134 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 134 Y C 2.482 178.333 175.900 -0.082 0.000 1.146 134 Y CA 1.472 59.531 58.100 -0.069 0.000 1.164 134 Y CB -1.304 37.093 38.460 -0.104 0.000 0.982 134 Y HN 0.398 nan 8.280 nan 0.000 0.515 135 L N -0.714 120.516 121.223 0.013 0.000 2.131 135 L HA 0.017 4.363 4.340 0.009 0.000 0.210 135 L C 2.290 179.164 176.870 0.008 0.000 1.092 135 L CA 2.049 56.849 54.840 -0.067 0.000 0.759 135 L CB -1.402 40.504 42.059 -0.255 0.000 0.903 135 L HN -0.030 nan 8.230 nan 0.000 0.435 136 A N 0.431 123.282 122.820 0.051 0.000 1.898 136 A HA -0.003 4.322 4.320 0.009 0.000 0.216 136 A C 2.304 179.955 177.584 0.111 0.000 1.181 136 A CA 1.799 53.894 52.037 0.097 0.000 0.620 136 A CB -0.949 18.139 19.000 0.146 0.000 0.819 136 A HN 0.504 nan 8.150 nan 0.000 0.442 137 L N -0.844 120.448 121.223 0.115 0.000 2.083 137 L HA -0.163 4.182 4.340 0.009 0.000 0.209 137 L C 2.610 179.523 176.870 0.071 0.000 1.083 137 L CA 1.180 56.073 54.840 0.087 0.000 0.752 137 L CB -0.416 41.684 42.059 0.068 0.000 0.899 137 L HN 0.339 nan 8.230 nan 0.000 0.433 138 R N -0.501 120.037 120.500 0.063 0.000 2.316 138 R HA -0.032 4.314 4.340 0.009 0.000 0.202 138 R C 1.838 178.238 176.300 0.166 0.000 1.029 138 R CA 0.795 56.953 56.100 0.096 0.000 1.018 138 R CB -0.107 30.219 30.300 0.044 0.000 0.888 138 R HN 0.442 nan 8.270 nan 0.000 0.471 139 M N -0.124 119.526 119.600 0.083 0.000 2.492 139 M HA 0.072 4.557 4.480 0.009 0.000 0.255 139 M C 0.219 176.491 176.300 -0.046 0.000 1.139 139 M CA 0.153 55.453 55.300 -0.000 0.000 1.096 139 M CB 0.898 33.506 32.600 0.014 0.000 1.360 139 M HN -0.219 nan 8.290 nan 0.000 0.480 140 V N 4.229 124.172 119.914 0.049 0.000 2.458 140 V HA 0.031 4.157 4.120 0.009 0.000 0.287 140 V C 0.055 176.158 176.094 0.016 0.000 1.009 140 V CA 0.523 62.864 62.300 0.069 0.000 1.091 140 V CB -0.991 30.896 31.823 0.107 0.000 0.960 140 V HN 0.408 nan 8.190 nan 0.000 0.476 141 K N 4.657 125.045 120.400 -0.019 0.000 2.625 141 K HA 0.511 4.837 4.320 0.009 0.000 0.284 141 K C -3.427 173.167 176.600 -0.009 0.000 0.984 141 K CA -1.974 54.295 56.287 -0.030 0.000 0.865 141 K CB 1.664 34.054 32.500 -0.184 0.000 1.468 141 K HN 0.172 nan 8.250 nan 0.000 0.407 142 P HA 0.037 nan 4.420 nan 0.000 0.265 142 P C 0.603 177.899 177.300 -0.007 0.000 1.193 142 P CA 1.822 64.930 63.100 0.013 0.000 0.765 142 P CB 0.703 32.414 31.700 0.017 0.000 0.823 143 G N 2.348 111.146 108.800 -0.004 0.000 2.279 143 G HA2 -0.262 3.704 3.960 0.009 0.000 0.223 143 G HA3 -0.262 3.704 3.960 0.009 0.000 0.223 143 G C 0.183 175.069 174.900 -0.023 0.000 1.015 143 G CA -0.130 44.961 45.100 -0.014 0.000 0.621 143 G HN 0.599 nan 8.290 nan 0.000 0.506 144 I N 2.140 122.692 120.570 -0.030 0.000 2.696 144 I HA 0.451 4.627 4.170 0.009 0.000 0.284 144 I C 0.339 176.440 176.117 -0.027 0.000 1.129 144 I CA -0.949 60.330 61.300 -0.035 0.000 1.410 144 I CB 0.800 38.773 38.000 -0.044 0.000 1.399 144 I HN 0.255 nan 8.210 nan 0.000 0.579 145 N N 6.090 124.770 118.700 -0.033 0.000 2.456 145 N HA 0.175 4.921 4.740 0.009 0.000 0.288 145 N C 0.836 176.311 175.510 -0.059 0.000 1.059 145 N CA -0.274 52.749 53.050 -0.046 0.000 0.946 145 N CB 1.299 39.760 38.487 -0.043 0.000 1.150 145 N HN 0.732 nan 8.380 nan 0.000 0.479 146 L N 2.699 123.865 121.223 -0.096 0.000 2.189 146 L HA -0.166 4.180 4.340 0.009 0.000 0.214 146 L C 2.501 179.306 176.870 -0.107 0.000 1.097 146 L CA 1.079 55.841 54.840 -0.130 0.000 0.764 146 L CB -0.182 41.743 42.059 -0.224 0.000 0.900 146 L HN 0.611 nan 8.230 nan 0.000 0.436 147 R N 0.468 120.908 120.500 -0.099 0.000 2.096 147 R HA -0.189 4.156 4.340 0.009 0.000 0.235 147 R C 2.022 178.288 176.300 -0.058 0.000 1.127 147 R CA 1.526 57.569 56.100 -0.096 0.000 0.968 147 R CB -0.042 30.209 30.300 -0.082 0.000 0.861 147 R HN 0.453 nan 8.270 nan 0.000 0.440 148 E N 0.268 120.445 120.200 -0.038 0.000 2.077 148 E HA -0.201 4.155 4.350 0.009 0.000 0.193 148 E C 2.048 178.651 176.600 0.005 0.000 0.989 148 E CA 1.524 57.916 56.400 -0.013 0.000 0.800 148 E CB -0.128 29.564 29.700 -0.013 0.000 0.746 148 E HN 0.438 nan 8.360 nan 0.000 0.452 149 I N 0.939 121.512 120.570 0.005 0.000 2.252 149 I HA -0.166 4.009 4.170 0.009 0.000 0.245 149 I C 2.607 178.760 176.117 0.059 0.000 1.102 149 I CA 1.170 62.495 61.300 0.041 0.000 1.385 149 I CB -0.603 37.431 38.000 0.058 0.000 1.064 149 I HN 0.153 nan 8.210 nan 0.000 0.414 150 G N 0.598 109.407 108.800 0.014 0.000 2.418 150 G HA2 -0.229 3.737 3.960 0.009 0.000 0.217 150 G HA3 -0.229 3.737 3.960 0.009 0.000 0.217 150 G C 1.875 176.816 174.900 0.068 0.000 1.158 150 G CA 0.844 45.958 45.100 0.023 0.000 0.771 150 G HN 0.487 nan 8.290 nan 0.000 0.545 151 A N 1.197 124.040 122.820 0.039 0.000 1.902 151 A HA 0.263 4.589 4.320 0.009 0.000 0.217 151 A C 2.827 180.469 177.584 0.097 0.000 1.181 151 A CA 2.278 54.355 52.037 0.066 0.000 0.623 151 A CB -0.812 18.211 19.000 0.038 0.000 0.818 151 A HN 0.776 nan 8.150 nan 0.000 0.443 152 A N -0.046 122.828 122.820 0.089 0.000 1.902 152 A HA -0.083 4.243 4.320 0.009 0.000 0.217 152 A C 2.135 179.814 177.584 0.159 0.000 1.181 152 A CA 1.524 53.624 52.037 0.105 0.000 0.623 152 A CB -0.618 18.424 19.000 0.071 0.000 0.818 152 A HN 0.499 nan 8.150 nan 0.000 0.443 153 I N -0.579 120.092 120.570 0.167 0.000 2.127 153 I HA -0.339 3.837 4.170 0.009 0.000 0.241 153 I C 2.861 179.131 176.117 0.255 0.000 1.075 153 I CA 1.994 63.427 61.300 0.222 0.000 1.334 153 I CB -0.441 37.696 38.000 0.230 0.000 1.040 153 I HN 0.575 nan 8.210 nan 0.000 0.405 154 Q N 1.611 121.545 119.800 0.223 0.000 2.061 154 Q HA -0.305 4.041 4.340 0.009 0.000 0.204 154 Q C 2.279 178.376 176.000 0.162 0.000 0.984 154 Q CA 2.108 58.032 55.803 0.203 0.000 0.846 154 Q CB -0.139 28.727 28.738 0.214 0.000 0.902 154 Q HN 0.348 nan 8.270 nan 0.000 0.421 155 K N -0.552 119.942 120.400 0.156 0.000 2.063 155 K HA -0.208 4.117 4.320 0.009 0.000 0.208 155 K C 1.953 178.637 176.600 0.139 0.000 1.048 155 K CA 1.546 57.908 56.287 0.126 0.000 0.928 155 K CB -0.363 32.209 32.500 0.120 0.000 0.713 155 K HN 0.276 nan 8.250 nan 0.000 0.442 156 F N 1.178 121.159 119.950 0.053 0.000 2.075 156 F HA -0.192 4.338 4.527 0.005 0.000 0.297 156 F C 1.872 177.699 175.800 0.045 0.000 1.113 156 F CA 1.307 59.333 58.000 0.043 0.000 1.218 156 F CB -0.492 38.540 39.000 0.053 0.000 0.984 156 F HN -0.194 nan 8.300 nan 0.000 0.472 157 V N 0.848 120.787 119.914 0.043 0.000 2.287 157 V HA -0.314 3.812 4.120 0.009 0.000 0.248 157 V C 2.262 178.312 176.094 -0.073 0.000 1.053 157 V CA 2.436 64.734 62.300 -0.002 0.000 1.027 157 V CB -0.787 31.140 31.823 0.173 0.000 0.646 157 V HN 0.377 nan 8.190 nan 0.000 0.447 158 E N 0.352 120.537 120.200 -0.025 0.000 2.150 158 E HA -0.131 4.225 4.350 0.009 0.000 0.193 158 E C 2.198 178.718 176.600 -0.132 0.000 0.985 158 E CA 1.119 57.490 56.400 -0.048 0.000 0.814 158 E CB -0.302 29.399 29.700 0.003 0.000 0.752 158 E HN 0.605 nan 8.360 nan 0.000 0.466 159 A N 1.363 124.086 122.820 -0.162 0.000 2.121 159 A HA -0.126 4.200 4.320 0.009 0.000 0.218 159 A C 1.618 179.023 177.584 -0.298 0.000 1.154 159 A CA 0.902 52.828 52.037 -0.185 0.000 0.679 159 A CB 0.045 18.959 19.000 -0.144 0.000 0.795 159 A HN 0.003 nan 8.150 nan 0.000 0.458 160 E N -1.178 118.757 120.200 -0.441 0.000 2.465 160 E HA 0.236 4.591 4.350 0.009 0.000 0.195 160 E C 1.110 177.192 176.600 -0.862 0.000 1.028 160 E CA 0.514 56.536 56.400 -0.629 0.000 0.899 160 E CB -0.067 29.192 29.700 -0.734 0.000 1.032 160 E HN 0.707 nan 8.360 nan 0.000 0.468 161 G N 1.049 109.532 108.800 -0.528 0.000 2.159 161 G HA2 -0.275 3.690 3.960 0.009 0.000 0.256 161 G HA3 -0.275 3.690 3.960 0.009 0.000 0.256 161 G C 0.027 174.774 174.900 -0.256 0.000 0.977 161 G CA 0.197 45.056 45.100 -0.401 0.000 0.652 161 G HN 0.149 nan 8.290 nan 0.000 0.531 162 F N 1.166 121.078 119.950 -0.063 0.000 2.518 162 F HA 0.821 5.352 4.527 0.006 0.000 0.338 162 F C 0.884 176.669 175.800 -0.024 0.000 1.065 162 F CA -1.341 56.635 58.000 -0.040 0.000 1.012 162 F CB 1.539 40.514 39.000 -0.043 0.000 1.297 162 F HN 0.325 nan 8.300 nan 0.000 0.489 163 S N -0.428 115.399 115.700 0.212 0.000 2.566 163 S HA 0.818 5.294 4.470 0.009 0.000 0.298 163 S C -1.272 173.387 174.600 0.099 0.000 1.083 163 S CA -0.804 57.463 58.200 0.112 0.000 0.978 163 S CB 1.631 64.871 63.200 0.067 0.000 1.073 163 S HN 0.332 nan 8.310 nan 0.000 0.491 164 V N 2.342 122.309 119.914 0.087 0.000 2.394 164 V HA 0.335 4.460 4.120 0.009 0.000 0.282 164 V C -0.048 176.087 176.094 0.068 0.000 1.031 164 V CA -0.786 61.578 62.300 0.107 0.000 0.881 164 V CB 1.522 33.449 31.823 0.173 0.000 0.982 164 V HN 0.831 nan 8.190 nan 0.000 0.451 165 V N 7.293 127.264 119.914 0.094 0.000 2.521 165 V HA 0.144 4.270 4.120 0.009 0.000 0.286 165 V C 1.494 177.655 176.094 0.112 0.000 1.034 165 V CA -0.088 62.268 62.300 0.093 0.000 1.045 165 V CB 0.734 32.636 31.823 0.132 0.000 0.974 165 V HN 0.817 nan 8.190 nan 0.000 0.480 166 R N 3.271 123.760 120.500 -0.018 0.000 2.080 166 R HA -0.022 4.323 4.340 0.009 0.000 0.222 166 R C 1.913 178.246 176.300 0.055 0.000 1.107 166 R CA 0.695 56.721 56.100 -0.123 0.000 0.980 166 R CB -0.081 29.986 30.300 -0.387 0.000 0.879 166 R HN 0.723 nan 8.270 nan 0.000 0.439 167 E N 0.244 120.454 120.200 0.015 0.000 2.049 167 E HA -0.142 4.214 4.350 0.009 0.000 0.198 167 E C 0.067 176.532 176.600 -0.224 0.000 1.007 167 E CA 1.351 57.674 56.400 -0.128 0.000 0.809 167 E CB -0.282 29.281 29.700 -0.227 0.000 0.749 167 E HN 0.252 nan 8.360 nan 0.000 0.450 168 Y N -0.745 119.605 120.300 0.084 0.000 2.335 168 Y HA 0.375 4.931 4.550 0.010 0.000 0.323 168 Y C 0.493 176.506 175.900 0.187 0.000 1.224 168 Y CA -1.229 56.936 58.100 0.109 0.000 1.241 168 Y CB 1.019 39.519 38.460 0.065 0.000 1.235 168 Y HN 0.121 nan 8.280 nan 0.000 0.492 169 C N -0.799 118.688 119.300 0.311 0.000 3.323 169 C HA 0.956 5.422 4.460 0.009 0.000 0.324 169 C C 0.568 175.739 174.990 0.301 0.000 1.428 169 C CA -0.895 58.228 59.018 0.174 0.000 1.368 169 C CB 1.056 28.793 27.740 -0.005 0.000 1.731 169 C HN 1.085 nan 8.230 nan 0.000 0.455 170 G N -0.167 108.706 108.800 0.121 0.000 2.653 170 G HA2 0.611 4.576 3.960 0.009 0.000 0.265 170 G HA3 0.611 4.576 3.960 0.009 0.000 0.265 170 G C -0.768 174.271 174.900 0.231 0.000 1.237 170 G CA 0.188 45.432 45.100 0.239 0.000 0.946 170 G HN 1.529 nan 8.290 nan 0.000 0.522 171 H N -3.596 115.610 119.070 0.226 0.000 3.037 171 H HA 0.582 5.144 4.556 0.010 0.000 0.336 171 H C 0.190 175.654 175.328 0.227 0.000 1.323 171 H CA -0.646 55.515 56.048 0.189 0.000 1.159 171 H CB 0.514 30.416 29.762 0.234 0.000 1.882 171 H HN 0.820 nan 8.280 nan 0.000 0.535 172 G N 0.443 109.415 108.800 0.287 0.000 2.664 172 G HA2 0.412 4.377 3.960 0.009 0.000 0.242 172 G HA3 0.412 4.377 3.960 0.009 0.000 0.242 172 G C -0.604 174.478 174.900 0.304 0.000 1.225 172 G CA -0.068 45.194 45.100 0.270 0.000 0.849 172 G HN 0.900 nan 8.290 nan 0.000 0.581 173 I N -0.339 120.367 120.570 0.227 0.000 2.828 173 I HA 0.628 4.804 4.170 0.009 0.000 0.295 173 I C 0.310 176.531 176.117 0.174 0.000 1.459 173 I CA 0.133 61.545 61.300 0.187 0.000 1.015 173 I CB 1.791 39.898 38.000 0.179 0.000 1.345 173 I HN 0.984 nan 8.210 nan 0.000 0.449 174 G N 5.000 113.892 108.800 0.153 0.000 2.680 174 G HA2 0.112 4.078 3.960 0.009 0.000 0.092 174 G HA3 0.112 4.078 3.960 0.009 0.000 0.092 174 G C 0.192 175.152 174.900 0.099 0.000 1.097 174 G CA -0.360 44.913 45.100 0.288 0.000 1.368 174 G HN 0.514 nan 8.290 nan 0.000 0.619 175 R N 0.663 121.054 120.500 -0.180 0.000 2.235 175 R HA 0.179 4.525 4.340 0.009 0.000 0.213 175 R C 1.254 177.539 176.300 -0.025 0.000 1.059 175 R CA 0.792 56.708 56.100 -0.307 0.000 0.997 175 R CB -0.025 30.054 30.300 -0.370 0.000 0.884 175 R HN 0.387 nan 8.270 nan 0.000 0.462 176 G N -0.913 107.839 108.800 -0.080 0.000 2.400 176 G HA2 0.202 4.168 3.960 0.009 0.000 0.333 176 G HA3 0.202 4.168 3.960 0.009 0.000 0.333 176 G C -0.237 174.388 174.900 -0.458 0.000 1.143 176 G CA -0.653 44.370 45.100 -0.128 0.000 0.914 176 G HN -0.057 nan 8.290 nan 0.000 0.480 177 F N 0.874 120.360 119.950 -0.772 0.000 2.060 177 F HA 0.082 4.615 4.527 0.009 0.000 0.295 177 F C 0.929 176.306 175.800 -0.706 0.000 1.120 177 F CA 0.800 58.209 58.000 -0.985 0.000 1.205 177 F CB -0.340 38.055 39.000 -1.008 0.000 0.986 177 F HN 0.417 nan 8.300 nan 0.000 0.470 178 H N 0.400 119.440 119.070 -0.051 0.000 2.725 178 H HA 0.395 4.956 4.556 0.009 0.000 0.283 178 H C -0.557 174.809 175.328 0.063 0.000 1.110 178 H CA -0.607 55.363 56.048 -0.129 0.000 1.289 178 H CB 0.361 29.910 29.762 -0.356 0.000 1.400 178 H HN 0.220 nan 8.280 nan 0.000 0.493 179 E N 1.418 121.754 120.200 0.225 0.000 2.259 179 E HA 0.260 4.616 4.350 0.009 0.000 0.257 179 E C -0.150 176.553 176.600 0.171 0.000 0.998 179 E CA -1.232 55.271 56.400 0.172 0.000 0.866 179 E CB 1.510 31.295 29.700 0.142 0.000 1.220 179 E HN 0.401 nan 8.360 nan 0.000 0.415 180 E N 2.054 122.324 120.200 0.116 0.000 2.404 180 E HA 0.142 4.498 4.350 0.009 0.000 0.261 180 E C -1.965 174.683 176.600 0.081 0.000 1.074 180 E CA -1.308 55.141 56.400 0.080 0.000 0.917 180 E CB 0.255 29.985 29.700 0.050 0.000 0.965 180 E HN 0.318 nan 8.360 nan 0.000 0.433 181 P HA 0.200 nan 4.420 nan 0.000 0.284 181 P C -0.866 176.423 177.300 -0.019 0.000 1.287 181 P CA -0.624 62.460 63.100 -0.026 0.000 0.824 181 P CB 1.010 32.647 31.700 -0.104 0.000 1.180 182 Q N -0.397 119.380 119.800 -0.038 0.000 2.293 182 Q HA 0.376 4.722 4.340 0.009 0.000 0.251 182 Q C -0.600 175.326 176.000 -0.124 0.000 0.930 182 Q CA -0.578 55.207 55.803 -0.030 0.000 0.893 182 Q CB 1.074 29.790 28.738 -0.037 0.000 1.215 182 Q HN 0.159 nan 8.270 nan 0.000 0.425 183 V N 4.779 124.614 119.914 -0.131 0.000 2.250 183 V HA 0.217 4.342 4.120 0.009 0.000 0.268 183 V C -0.034 175.828 176.094 -0.387 0.000 1.043 183 V CA -0.399 61.760 62.300 -0.235 0.000 0.814 183 V CB 0.105 31.835 31.823 -0.154 0.000 1.072 183 V HN 0.648 nan 8.190 nan 0.000 0.451 184 L N 3.248 124.261 121.223 -0.349 0.000 2.461 184 L HA 0.280 4.625 4.340 0.009 0.000 0.272 184 L C 0.851 177.484 176.870 -0.395 0.000 1.197 184 L CA -0.021 54.582 54.840 -0.396 0.000 0.836 184 L CB 0.252 42.001 42.059 -0.517 0.000 1.105 184 L HN 0.664 nan 8.230 nan 0.000 0.477 185 H N 0.896 120.039 119.070 0.121 0.000 2.507 185 H HA 0.201 4.764 4.556 0.010 0.000 0.294 185 H C -1.011 174.464 175.328 0.244 0.000 1.064 185 H CA -0.289 55.860 56.048 0.168 0.000 1.138 185 H CB -0.026 29.856 29.762 0.201 0.000 1.515 185 H HN 0.492 nan 8.280 nan 0.000 0.547 186 Y N -2.978 117.387 120.300 0.108 0.000 2.655 186 Y HA 0.397 4.952 4.550 0.009 0.000 0.336 186 Y C -1.176 174.753 175.900 0.048 0.000 1.154 186 Y CA -2.158 55.994 58.100 0.087 0.000 1.055 186 Y CB 0.824 39.332 38.460 0.079 0.000 1.295 186 Y HN -0.169 nan 8.280 nan 0.000 0.465 187 D N 1.306 121.776 120.400 0.117 0.000 2.343 187 D HA 0.395 5.041 4.640 0.009 0.000 0.255 187 D C -0.884 175.396 176.300 -0.033 0.000 1.187 187 D CA 0.645 54.645 54.000 0.000 0.000 0.875 187 D CB 0.826 41.665 40.800 0.065 0.000 1.136 187 D HN 0.768 nan 8.370 nan 0.000 0.469 188 S N 2.977 118.571 115.700 -0.176 0.000 2.575 188 S HA 0.336 4.811 4.470 0.009 0.000 0.278 188 S C 0.585 175.132 174.600 -0.088 0.000 1.139 188 S CA -0.811 57.311 58.200 -0.131 0.000 0.954 188 S CB 1.018 64.026 63.200 -0.320 0.000 1.054 188 S HN 0.503 nan 8.310 nan 0.000 0.483 189 R N 2.231 122.712 120.500 -0.032 0.000 2.285 189 R HA 0.077 4.422 4.340 0.009 0.000 0.213 189 R C 1.708 177.983 176.300 -0.041 0.000 1.068 189 R CA 0.845 56.927 56.100 -0.030 0.000 1.004 189 R CB 0.006 30.301 30.300 -0.008 0.000 0.873 189 R HN 0.699 nan 8.270 nan 0.000 0.467 190 E N 0.322 120.492 120.200 -0.050 0.000 2.204 190 E HA -0.062 4.294 4.350 0.009 0.000 0.194 190 E C -0.232 176.323 176.600 -0.075 0.000 0.989 190 E CA 0.764 57.133 56.400 -0.052 0.000 0.824 190 E CB 0.305 29.976 29.700 -0.047 0.000 0.756 190 E HN 0.165 nan 8.360 nan 0.000 0.477 191 T N 0.823 115.314 114.554 -0.105 0.000 2.729 191 T HA 0.184 4.540 4.350 0.009 0.000 0.296 191 T C -0.189 174.458 174.700 -0.089 0.000 0.928 191 T CA -0.242 61.788 62.100 -0.117 0.000 1.045 191 T CB 0.410 69.179 68.868 -0.165 0.000 0.902 191 T HN 0.089 nan 8.240 nan 0.000 0.500 192 N N 3.114 121.768 118.700 -0.077 0.000 2.722 192 N HA 0.373 5.119 4.740 0.009 0.000 0.242 192 N C -1.581 173.892 175.510 -0.062 0.000 1.398 192 N CA -0.235 52.779 53.050 -0.061 0.000 0.755 192 N CB 0.646 39.107 38.487 -0.044 0.000 1.268 192 N HN 0.251 nan 8.380 nan 0.000 0.522 193 V N 2.291 122.159 119.914 -0.077 0.000 2.443 193 V HA 0.353 4.478 4.120 0.009 0.000 0.293 193 V C 0.018 176.071 176.094 -0.068 0.000 1.021 193 V CA -0.718 61.536 62.300 -0.078 0.000 0.848 193 V CB 1.681 33.433 31.823 -0.118 0.000 0.998 193 V HN 0.123 nan 8.190 nan 0.000 0.424 194 V N 6.315 126.204 119.914 -0.043 0.000 2.406 194 V HA 0.326 4.452 4.120 0.009 0.000 0.272 194 V C 0.398 176.484 176.094 -0.014 0.000 1.043 194 V CA -0.398 61.885 62.300 -0.028 0.000 0.915 194 V CB 1.286 33.099 31.823 -0.017 0.000 0.988 194 V HN 0.633 nan 8.190 nan 0.000 0.466 195 L N 5.759 126.981 121.223 -0.002 0.000 2.485 195 L HA 0.281 4.626 4.340 0.009 0.000 0.275 195 L C 0.304 177.201 176.870 0.045 0.000 1.207 195 L CA 0.391 55.257 54.840 0.042 0.000 0.855 195 L CB 0.174 42.284 42.059 0.086 0.000 1.114 195 L HN 0.625 nan 8.230 nan 0.000 0.485 196 K N 3.054 123.493 120.400 0.065 0.000 2.477 196 K HA 0.460 4.785 4.320 0.009 0.000 0.255 196 K C -2.581 174.055 176.600 0.061 0.000 0.952 196 K CA -1.927 54.390 56.287 0.050 0.000 0.826 196 K CB 1.974 34.498 32.500 0.040 0.000 1.331 196 K HN 0.209 nan 8.250 nan 0.000 0.437 197 P HA -0.013 nan 4.420 nan 0.000 0.265 197 P C 0.513 177.836 177.300 0.038 0.000 1.193 197 P CA 0.914 64.036 63.100 0.035 0.000 0.765 197 P CB 0.561 32.274 31.700 0.022 0.000 0.823 198 G N 1.753 110.572 108.800 0.033 0.000 2.213 198 G HA2 -0.258 3.708 3.960 0.009 0.000 0.236 198 G HA3 -0.258 3.708 3.960 0.009 0.000 0.236 198 G C 0.210 175.146 174.900 0.060 0.000 0.991 198 G CA -0.342 44.778 45.100 0.034 0.000 0.629 198 G HN 0.457 nan 8.290 nan 0.000 0.517 199 M N 2.391 122.048 119.600 0.094 0.000 2.228 199 M HA 0.440 4.926 4.480 0.009 0.000 0.351 199 M C 0.695 177.083 176.300 0.147 0.000 1.233 199 M CA 0.980 56.378 55.300 0.163 0.000 1.129 199 M CB 0.854 33.600 32.600 0.245 0.000 1.604 199 M HN 0.419 nan 8.290 nan 0.000 0.457 200 T N 1.584 116.238 114.554 0.166 0.000 2.812 200 T HA 0.800 5.155 4.350 0.009 0.000 0.282 200 T C -0.770 174.038 174.700 0.179 0.000 0.990 200 T CA -0.765 61.370 62.100 0.058 0.000 0.960 200 T CB 0.882 69.783 68.868 0.055 0.000 0.948 200 T HN 0.598 nan 8.240 nan 0.000 0.438 201 F N -0.924 119.039 119.950 0.020 0.000 2.831 201 F HA 0.847 5.380 4.527 0.009 0.000 0.318 201 F C -0.533 175.237 175.800 -0.049 0.000 1.174 201 F CA -1.148 56.843 58.000 -0.015 0.000 0.918 201 F CB 0.949 39.948 39.000 -0.002 0.000 1.364 201 F HN 0.722 nan 8.300 nan 0.000 0.475 202 T N -0.613 114.026 114.554 0.141 0.000 2.942 202 T HA 0.836 5.192 4.350 0.009 0.000 0.289 202 T C -0.948 173.912 174.700 0.267 0.000 1.044 202 T CA -0.695 61.429 62.100 0.041 0.000 1.023 202 T CB 1.824 70.568 68.868 -0.206 0.000 1.123 202 T HN 0.738 nan 8.240 nan 0.000 0.512 203 I N 1.775 122.496 120.570 0.252 0.000 2.478 203 I HA 0.380 4.556 4.170 0.009 0.000 0.287 203 I C -0.467 175.809 176.117 0.264 0.000 1.042 203 I CA -0.716 60.803 61.300 0.364 0.000 1.067 203 I CB 2.019 40.216 38.000 0.328 0.000 1.233 203 I HN 0.950 nan 8.210 nan 0.000 0.431 204 E N 6.457 126.835 120.200 0.296 0.000 3.544 204 E HA 0.269 4.625 4.350 0.009 0.000 0.264 204 E C -2.896 173.492 176.600 -0.354 0.000 1.225 204 E CA -1.614 54.811 56.400 0.042 0.000 1.045 204 E CB 0.827 30.631 29.700 0.172 0.000 1.338 204 E HN 0.203 nan 8.360 nan 0.000 0.395 205 P HA -0.026 nan 4.420 nan 0.000 0.264 205 P C -0.385 176.784 177.300 -0.219 0.000 1.193 205 P CA 0.272 62.927 63.100 -0.743 0.000 0.763 205 P CB 0.767 32.251 31.700 -0.361 0.000 0.810 206 M N 3.175 122.719 119.600 -0.092 0.000 2.101 206 M HA 0.329 4.815 4.480 0.009 0.000 0.340 206 M C -0.541 175.760 176.300 0.002 0.000 1.057 206 M CA -0.775 54.508 55.300 -0.028 0.000 0.984 206 M CB 1.807 34.407 32.600 -0.001 0.000 1.560 206 M HN 0.053 nan 8.290 nan 0.000 0.435 207 V N 3.949 123.849 119.914 -0.023 0.000 2.487 207 V HA 0.452 4.578 4.120 0.009 0.000 0.298 207 V C -0.427 175.612 176.094 -0.091 0.000 1.028 207 V CA -1.010 61.278 62.300 -0.021 0.000 0.860 207 V CB 1.888 33.705 31.823 -0.010 0.000 0.991 207 V HN 0.757 nan 8.190 nan 0.000 0.427 208 N N 2.642 121.311 118.700 -0.051 0.000 2.456 208 N HA 0.528 5.273 4.740 0.009 0.000 0.296 208 N C 0.879 176.334 175.510 -0.092 0.000 1.102 208 N CA -0.134 52.870 53.050 -0.076 0.000 0.924 208 N CB 2.121 40.599 38.487 -0.015 0.000 1.186 208 N HN 0.703 nan 8.380 nan 0.000 0.492 209 A N 1.111 123.841 122.820 -0.149 0.000 1.968 209 A HA 0.141 4.467 4.320 0.009 0.000 0.217 209 A C 1.256 178.935 177.584 0.159 0.000 1.169 209 A CA 1.591 53.598 52.037 -0.049 0.000 0.638 209 A CB -0.529 18.423 19.000 -0.080 0.000 0.812 209 A HN 0.649 nan 8.150 nan 0.000 0.446 210 G N -0.575 108.266 108.800 0.069 0.000 3.227 210 G HA2 0.420 4.386 3.960 0.009 0.000 0.171 210 G HA3 0.420 4.386 3.960 0.009 0.000 0.171 210 G C -0.140 174.795 174.900 0.059 0.000 1.463 210 G CA -0.622 44.519 45.100 0.068 0.000 1.016 210 G HN 0.336 nan 8.290 nan 0.000 0.594 211 K N 0.430 120.851 120.400 0.035 0.000 2.219 211 K HA 0.146 4.471 4.320 0.009 0.000 0.258 211 K C 1.468 178.080 176.600 0.020 0.000 1.008 211 K CA -0.012 56.290 56.287 0.025 0.000 0.928 211 K CB 1.239 33.748 32.500 0.014 0.000 0.983 211 K HN 0.565 nan 8.250 nan 0.000 0.484 212 K N 0.358 120.765 120.400 0.012 0.000 2.288 212 K HA -0.054 4.272 4.320 0.009 0.000 0.201 212 K C -0.246 176.356 176.600 0.003 0.000 1.048 212 K CA 0.893 57.183 56.287 0.004 0.000 0.956 212 K CB 0.084 32.573 32.500 -0.020 0.000 0.746 212 K HN 0.341 nan 8.250 nan 0.000 0.461 213 E N 1.890 122.091 120.200 0.001 0.000 2.442 213 E HA 0.095 4.451 4.350 0.009 0.000 0.262 213 E C 0.144 176.754 176.600 0.017 0.000 1.004 213 E CA 0.214 56.617 56.400 0.004 0.000 0.928 213 E CB 0.474 30.175 29.700 0.001 0.000 0.937 213 E HN 0.459 nan 8.360 nan 0.000 0.446 214 I N -1.228 119.359 120.570 0.029 0.000 3.206 214 I HA 0.710 4.886 4.170 0.009 0.000 0.313 214 I C -0.545 175.598 176.117 0.043 0.000 1.103 214 I CA -1.346 59.980 61.300 0.043 0.000 0.985 214 I CB 2.069 40.118 38.000 0.082 0.000 1.240 214 I HN 0.080 nan 8.210 nan 0.000 0.464 215 R N 1.223 121.751 120.500 0.046 0.000 2.584 215 R HA 0.437 4.782 4.340 0.009 0.000 0.276 215 R C -1.368 174.965 176.300 0.054 0.000 1.046 215 R CA -0.768 55.357 56.100 0.042 0.000 0.906 215 R CB 2.299 32.615 30.300 0.028 0.000 1.215 215 R HN 0.767 nan 8.270 nan 0.000 0.449 216 T N 3.722 118.310 114.554 0.055 0.000 2.856 216 T HA 0.346 4.702 4.350 0.009 0.000 0.292 216 T C 0.902 175.633 174.700 0.052 0.000 0.980 216 T CA -0.455 61.684 62.100 0.065 0.000 1.091 216 T CB 0.591 69.490 68.868 0.053 0.000 0.936 216 T HN 0.143 nan 8.240 nan 0.000 0.503 217 M N 2.568 122.209 119.600 0.068 0.000 2.159 217 M HA 0.253 4.739 4.480 0.009 0.000 0.293 217 M C 1.919 178.253 176.300 0.058 0.000 1.186 217 M CA -0.537 54.800 55.300 0.062 0.000 1.073 217 M CB 0.318 32.962 32.600 0.074 0.000 1.419 217 M HN 0.649 nan 8.290 nan 0.000 0.490 218 K N 0.300 120.731 120.400 0.051 0.000 2.211 218 K HA -0.198 4.128 4.320 0.009 0.000 0.204 218 K C 0.514 177.151 176.600 0.061 0.000 1.047 218 K CA 2.028 58.341 56.287 0.044 0.000 0.935 218 K CB -0.494 32.029 32.500 0.037 0.000 0.728 218 K HN 0.638 nan 8.250 nan 0.000 0.452 219 D N -0.082 120.376 120.400 0.097 0.000 2.349 219 D HA 0.040 4.685 4.640 0.009 0.000 0.224 219 D C 1.240 177.646 176.300 0.176 0.000 1.029 219 D CA 0.685 54.774 54.000 0.148 0.000 0.879 219 D CB 0.063 40.974 40.800 0.184 0.000 0.906 219 D HN 0.445 nan 8.370 nan 0.000 0.528 220 G N -0.856 107.990 108.800 0.076 0.000 2.189 220 G HA2 -0.333 3.633 3.960 0.009 0.000 0.267 220 G HA3 -0.333 3.633 3.960 0.009 0.000 0.267 220 G C 0.544 175.326 174.900 -0.197 0.000 0.975 220 G CA 0.549 45.602 45.100 -0.077 0.000 0.644 220 G HN 0.421 nan 8.290 nan 0.000 0.537 221 W N -0.382 121.000 121.300 0.138 0.000 3.875 221 W HA 0.328 4.994 4.660 0.009 0.000 0.221 221 W C 1.318 177.963 176.519 0.209 0.000 0.947 221 W CA 0.619 58.090 57.345 0.211 0.000 2.039 221 W CB -0.268 29.342 29.460 0.250 0.000 0.954 221 W HN 0.121 nan 8.180 nan 0.000 0.792 222 T N 3.039 117.836 114.554 0.405 0.000 2.822 222 T HA 0.217 4.572 4.350 0.009 0.000 0.288 222 T C -0.105 174.684 174.700 0.149 0.000 0.991 222 T CA 0.382 62.627 62.100 0.240 0.000 1.176 222 T CB 0.350 69.320 68.868 0.171 0.000 0.951 222 T HN -0.321 nan 8.240 nan 0.000 0.526 223 V N 5.268 125.229 119.914 0.079 0.000 2.459 223 V HA 0.468 4.594 4.120 0.009 0.000 0.295 223 V C 0.225 176.322 176.094 0.006 0.000 1.029 223 V CA -0.758 61.561 62.300 0.031 0.000 0.874 223 V CB 1.825 33.619 31.823 -0.050 0.000 0.985 223 V HN 0.743 nan 8.190 nan 0.000 0.438 224 K N 1.502 121.914 120.400 0.020 0.000 2.340 224 K HA 0.600 4.926 4.320 0.009 0.000 0.244 224 K C -0.159 176.447 176.600 0.010 0.000 0.973 224 K CA -0.742 55.551 56.287 0.010 0.000 0.828 224 K CB 2.167 34.677 32.500 0.017 0.000 1.226 224 K HN 0.813 nan 8.250 nan 0.000 0.437 225 T N -1.152 113.403 114.554 0.001 0.000 2.916 225 T HA 0.061 4.417 4.350 0.009 0.000 0.303 225 T C 1.085 175.791 174.700 0.009 0.000 1.025 225 T CA -0.315 61.787 62.100 0.004 0.000 1.142 225 T CB 1.152 70.017 68.868 -0.004 0.000 0.947 225 T HN 0.650 nan 8.240 nan 0.000 0.544 226 K N 1.264 121.671 120.400 0.012 0.000 2.097 226 K HA -0.167 4.158 4.320 0.009 0.000 0.206 226 K C 1.379 177.985 176.600 0.009 0.000 1.049 226 K CA 1.847 58.141 56.287 0.011 0.000 0.933 226 K CB -0.170 32.336 32.500 0.010 0.000 0.717 226 K HN 0.863 nan 8.250 nan 0.000 0.442 227 D N -0.518 119.887 120.400 0.008 0.000 2.328 227 D HA -0.046 4.600 4.640 0.009 0.000 0.221 227 D C -0.068 176.237 176.300 0.007 0.000 1.072 227 D CA -0.009 53.996 54.000 0.008 0.000 0.850 227 D CB 0.246 41.052 40.800 0.010 0.000 0.922 227 D HN 0.042 nan 8.370 nan 0.000 0.516 228 R N -0.313 120.190 120.500 0.005 0.000 3.878 228 R HA -0.143 4.202 4.340 0.009 0.000 0.330 228 R C -0.024 176.275 176.300 -0.001 0.000 1.186 228 R CA 0.936 57.038 56.100 0.003 0.000 0.885 228 R CB -3.233 27.070 30.300 0.005 0.000 1.377 228 R HN 0.578 nan 8.270 nan 0.000 0.523 229 S N -0.287 115.411 115.700 -0.002 0.000 2.614 229 S HA 0.543 5.019 4.470 0.009 0.000 0.265 229 S C 1.048 175.632 174.600 -0.027 0.000 1.303 229 S CA -0.964 57.231 58.200 -0.008 0.000 1.000 229 S CB 1.532 64.732 63.200 0.001 0.000 0.935 229 S HN 0.258 nan 8.310 nan 0.000 0.551 230 L N 1.639 122.836 121.223 -0.044 0.000 2.467 230 L HA 0.379 4.725 4.340 0.009 0.000 0.270 230 L C 0.726 177.534 176.870 -0.102 0.000 1.205 230 L CA -0.094 54.704 54.840 -0.069 0.000 0.828 230 L CB 0.879 42.888 42.059 -0.083 0.000 1.101 230 L HN 0.793 nan 8.230 nan 0.000 0.479 231 S N 0.862 116.503 115.700 -0.099 0.000 2.549 231 S HA 0.876 5.352 4.470 0.009 0.000 0.280 231 S C -1.051 173.479 174.600 -0.116 0.000 1.109 231 S CA -0.351 57.783 58.200 -0.110 0.000 0.905 231 S CB 1.819 64.972 63.200 -0.078 0.000 1.081 231 S HN 0.736 nan 8.310 nan 0.000 0.477 232 A N 2.530 125.276 122.820 -0.122 0.000 2.539 232 A HA 0.867 5.192 4.320 0.009 0.000 0.296 232 A C -1.132 176.404 177.584 -0.080 0.000 1.073 232 A CA -0.599 51.374 52.037 -0.107 0.000 0.700 232 A CB 1.940 20.889 19.000 -0.086 0.000 1.296 232 A HN 0.785 nan 8.150 nan 0.000 0.405 233 Q N 0.253 119.981 119.800 -0.119 0.000 2.391 233 Q HA 0.645 4.990 4.340 0.009 0.000 0.279 233 Q C -2.377 173.505 176.000 -0.197 0.000 1.028 233 Q CA -0.459 55.291 55.803 -0.089 0.000 0.836 233 Q CB 1.892 30.568 28.738 -0.104 0.000 1.414 233 Q HN 0.732 nan 8.270 nan 0.000 0.397 234 Y N 0.388 120.603 120.300 -0.142 0.000 2.553 234 Y HA 0.527 5.086 4.550 0.014 0.000 0.347 234 Y C -0.762 175.050 175.900 -0.148 0.000 1.019 234 Y CA -0.619 57.374 58.100 -0.177 0.000 1.032 234 Y CB 2.562 40.891 38.460 -0.218 0.000 1.284 234 Y HN 0.702 nan 8.280 nan 0.000 0.466 235 E N 1.479 121.655 120.200 -0.041 0.000 2.366 235 E HA 0.456 4.812 4.350 0.009 0.000 0.278 235 E C -2.052 174.462 176.600 -0.143 0.000 0.923 235 E CA -0.679 55.705 56.400 -0.026 0.000 0.761 235 E CB 1.622 31.344 29.700 0.036 0.000 1.231 235 E HN 0.693 nan 8.360 nan 0.000 0.443 236 H N 0.911 120.036 119.070 0.092 0.000 2.961 236 H HA 0.385 4.946 4.556 0.007 0.000 0.371 236 H C -1.086 174.247 175.328 0.009 0.000 1.190 236 H CA -0.490 55.592 56.048 0.057 0.000 1.138 236 H CB 2.366 32.166 29.762 0.062 0.000 1.816 236 H HN 0.437 nan 8.280 nan 0.000 0.551 237 T N 3.991 118.629 114.554 0.141 0.000 2.829 237 T HA 0.583 4.938 4.350 0.009 0.000 0.282 237 T C 0.598 175.253 174.700 -0.075 0.000 0.990 237 T CA -0.607 61.498 62.100 0.008 0.000 1.028 237 T CB 0.417 69.300 68.868 0.025 0.000 0.951 237 T HN 0.476 nan 8.240 nan 0.000 0.460 238 I N -0.242 120.200 120.570 -0.213 0.000 3.174 238 I HA 0.906 5.082 4.170 0.009 0.000 0.313 238 I C -1.295 174.635 176.117 -0.312 0.000 1.155 238 I CA -1.349 59.789 61.300 -0.271 0.000 0.977 238 I CB 2.164 39.956 38.000 -0.347 0.000 1.248 238 I HN 0.395 nan 8.210 nan 0.000 0.453 239 V N 3.737 123.515 119.914 -0.227 0.000 2.656 239 V HA 0.513 4.639 4.120 0.009 0.000 0.307 239 V C -0.503 175.511 176.094 -0.134 0.000 1.051 239 V CA -0.529 61.674 62.300 -0.161 0.000 0.893 239 V CB 2.079 33.845 31.823 -0.095 0.000 0.999 239 V HN 0.610 nan 8.190 nan 0.000 0.426 240 V N 6.715 126.582 119.914 -0.078 0.000 2.488 240 V HA 0.383 4.509 4.120 0.009 0.000 0.277 240 V C 0.907 176.999 176.094 -0.004 0.000 1.046 240 V CA 0.529 62.821 62.300 -0.013 0.000 0.986 240 V CB 1.256 33.123 31.823 0.073 0.000 0.989 240 V HN 1.105 nan 8.190 nan 0.000 0.475 241 T N 0.492 115.045 114.554 -0.001 0.000 2.880 241 T HA 0.266 4.622 4.350 0.009 0.000 0.279 241 T C 0.763 175.472 174.700 0.014 0.000 0.990 241 T CA -0.628 61.471 62.100 -0.001 0.000 0.938 241 T CB 0.964 69.826 68.868 -0.010 0.000 1.206 241 T HN 0.525 nan 8.240 nan 0.000 0.573 242 D N 1.132 121.538 120.400 0.010 0.000 2.219 242 D HA -0.072 4.574 4.640 0.009 0.000 0.205 242 D C 1.185 177.500 176.300 0.025 0.000 0.970 242 D CA 1.187 55.196 54.000 0.015 0.000 0.851 242 D CB -0.103 40.702 40.800 0.008 0.000 0.943 242 D HN 0.763 nan 8.370 nan 0.000 0.488 243 N N -0.885 117.836 118.700 0.035 0.000 2.307 243 N HA 0.187 4.932 4.740 0.009 0.000 0.248 243 N C 0.555 176.143 175.510 0.129 0.000 1.322 243 N CA 0.099 53.188 53.050 0.064 0.000 0.861 243 N CB 1.012 39.529 38.487 0.049 0.000 1.303 243 N HN 0.149 nan 8.380 nan 0.000 0.498 244 G N 0.028 108.897 108.800 0.115 0.000 2.601 244 G HA2 0.347 4.313 3.960 0.009 0.000 0.080 244 G HA3 0.347 4.313 3.960 0.009 0.000 0.080 244 G C -1.605 173.342 174.900 0.078 0.000 1.046 244 G CA 0.094 45.309 45.100 0.191 0.000 1.143 244 G HN 0.901 nan 8.290 nan 0.000 0.507 245 C N -1.140 118.179 119.300 0.032 0.000 3.321 245 C HA 0.875 5.341 4.460 0.009 0.000 0.329 245 C C -1.185 173.765 174.990 -0.066 0.000 1.394 245 C CA -0.617 58.383 59.018 -0.030 0.000 1.291 245 C CB 1.266 28.977 27.740 -0.049 0.000 1.606 245 C HN 1.089 nan 8.230 nan 0.000 0.463 246 E N 0.945 121.088 120.200 -0.096 0.000 2.218 246 E HA 0.621 4.977 4.350 0.009 0.000 0.263 246 E C -1.160 175.358 176.600 -0.137 0.000 0.879 246 E CA -0.580 55.756 56.400 -0.107 0.000 0.762 246 E CB 1.276 30.922 29.700 -0.090 0.000 1.166 246 E HN 0.685 nan 8.360 nan 0.000 0.415 247 I N 6.419 126.891 120.570 -0.164 0.000 2.363 247 I HA 0.046 4.222 4.170 0.009 0.000 0.292 247 I C 1.102 177.117 176.117 -0.171 0.000 1.075 247 I CA -0.037 61.135 61.300 -0.213 0.000 1.333 247 I CB 0.702 38.493 38.000 -0.348 0.000 1.415 247 I HN 0.626 nan 8.210 nan 0.000 0.502 248 L N 4.738 125.888 121.223 -0.121 0.000 2.492 248 L HA -0.015 4.330 4.340 0.009 0.000 0.223 248 L C 1.507 178.358 176.870 -0.032 0.000 1.132 248 L CA 0.653 55.450 54.840 -0.072 0.000 0.850 248 L CB -0.500 41.526 42.059 -0.055 0.000 0.966 248 L HN 0.750 nan 8.230 nan 0.000 0.454 249 T N -3.037 111.509 114.554 -0.014 0.000 3.293 249 T HA 0.280 4.635 4.350 0.009 0.000 0.276 249 T C 0.024 174.786 174.700 0.103 0.000 1.003 249 T CA -0.407 61.752 62.100 0.097 0.000 0.916 249 T CB -0.074 68.934 68.868 0.233 0.000 1.134 249 T HN -0.083 nan 8.240 nan 0.000 0.530 250 L N 2.547 123.721 121.223 -0.082 0.000 2.485 250 L HA 0.403 4.748 4.340 0.009 0.000 0.275 250 L C 0.377 177.282 176.870 0.058 0.000 1.207 250 L CA 0.335 55.125 54.840 -0.085 0.000 0.855 250 L CB 0.377 42.346 42.059 -0.150 0.000 1.114 250 L HN 0.270 nan 8.230 nan 0.000 0.485 251 R N 3.166 123.738 120.500 0.120 0.000 2.856 251 R HA 0.367 4.712 4.340 0.009 0.000 0.258 251 R C 0.768 177.112 176.300 0.074 0.000 1.066 251 R CA -0.929 55.236 56.100 0.108 0.000 1.045 251 R CB 0.996 31.380 30.300 0.141 0.000 1.178 251 R HN 0.519 nan 8.270 nan 0.000 0.499 252 K N 0.947 121.385 120.400 0.064 0.000 2.211 252 K HA -0.131 4.195 4.320 0.009 0.000 0.203 252 K C 1.014 177.646 176.600 0.054 0.000 1.050 252 K CA 1.601 57.916 56.287 0.047 0.000 0.945 252 K CB 0.078 32.603 32.500 0.042 0.000 0.732 252 K HN 0.629 nan 8.250 nan 0.000 0.451 253 D N 0.394 120.839 120.400 0.075 0.000 2.348 253 D HA -0.063 4.582 4.640 0.009 0.000 0.211 253 D C 0.089 176.454 176.300 0.108 0.000 0.998 253 D CA 0.172 54.221 54.000 0.081 0.000 0.873 253 D CB -0.074 40.776 40.800 0.082 0.000 0.925 253 D HN -0.035 nan 8.370 nan 0.000 0.524 254 D N 1.529 122.009 120.400 0.134 0.000 2.449 254 D HA -0.003 4.643 4.640 0.009 0.000 0.236 254 D C 0.737 177.103 176.300 0.110 0.000 1.149 254 D CA 0.810 54.929 54.000 0.198 0.000 0.878 254 D CB 1.344 42.253 40.800 0.182 0.000 1.198 254 D HN 0.190 nan 8.370 nan 0.000 0.446 255 T N -0.135 114.511 114.554 0.153 0.000 3.308 255 T HA 0.450 4.805 4.350 0.009 0.000 0.270 255 T C 0.395 174.984 174.700 -0.184 0.000 0.992 255 T CA -0.541 61.585 62.100 0.043 0.000 0.931 255 T CB -0.240 68.712 68.868 0.141 0.000 1.142 255 T HN 0.315 nan 8.240 nan 0.000 0.525 256 I N 0.947 121.300 120.570 -0.362 0.000 2.722 256 I HA 0.541 4.716 4.170 0.009 0.000 0.295 256 I C -2.855 173.085 176.117 -0.295 0.000 1.161 256 I CA -2.888 58.115 61.300 -0.494 0.000 1.032 256 I CB 2.643 40.047 38.000 -0.993 0.000 1.244 256 I HN -0.035 nan 8.210 nan 0.000 0.421 257 P HA 0.233 nan 4.420 nan 0.000 0.272 257 P C -0.094 177.099 177.300 -0.179 0.000 1.223 257 P CA -0.175 62.824 63.100 -0.167 0.000 0.784 257 P CB 1.024 32.639 31.700 -0.142 0.000 0.923 258 A N 2.130 124.862 122.820 -0.146 0.000 1.929 258 A HA -0.019 4.307 4.320 0.009 0.000 0.216 258 A C 0.777 178.281 177.584 -0.133 0.000 1.176 258 A CA 1.378 53.326 52.037 -0.148 0.000 0.628 258 A CB -0.739 18.193 19.000 -0.113 0.000 0.816 258 A HN 0.489 nan 8.150 nan 0.000 0.444 259 I N 0.321 120.823 120.570 -0.113 0.000 2.330 259 I HA 0.368 4.544 4.170 0.009 0.000 0.289 259 I C -0.638 175.412 176.117 -0.110 0.000 1.001 259 I CA -0.193 61.047 61.300 -0.099 0.000 1.193 259 I CB 1.449 39.401 38.000 -0.080 0.000 1.345 259 I HN 0.116 nan 8.210 nan 0.000 0.461 260 I N 5.163 125.669 120.570 -0.108 0.000 2.378 260 I HA 0.469 4.645 4.170 0.009 0.000 0.291 260 I C -0.178 175.854 176.117 -0.141 0.000 0.992 260 I CA -0.178 61.037 61.300 -0.142 0.000 1.154 260 I CB 1.422 39.352 38.000 -0.117 0.000 1.315 260 I HN 0.464 nan 8.210 nan 0.000 0.448 261 S N 4.633 120.198 115.700 -0.225 0.000 2.536 261 S HA 0.602 5.077 4.470 0.009 0.000 0.298 261 S C -0.681 173.709 174.600 -0.350 0.000 1.083 261 S CA -0.734 57.361 58.200 -0.175 0.000 0.995 261 S CB 1.643 64.785 63.200 -0.096 0.000 1.058 261 S HN 0.493 nan 8.310 nan 0.000 0.488 262 H N 1.211 120.268 119.070 -0.021 0.000 2.995 262 H HA 0.744 5.306 4.556 0.010 0.000 0.305 262 H C -0.940 174.380 175.328 -0.013 0.000 1.510 262 H CA -0.449 55.589 56.048 -0.016 0.000 1.376 262 H CB 1.686 31.442 29.762 -0.011 0.000 1.918 262 H HN 0.866 nan 8.280 nan 0.000 0.709 263 D N 0.000 120.483 120.400 0.138 0.000 6.856 263 D HA 0.000 4.646 4.640 0.009 0.000 0.175 263 D CA 0.000 54.039 54.000 0.066 0.000 0.868 263 D CB 0.000 40.819 40.800 0.032 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683