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 1kxj_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHMRIGIISV GPGNIMNLYR GVKRASENFE DVSIELVESP RNDLYDLLFI DATA SEQUENCE PGVGHFGEGM RRLRENDLID FVRKHVEDER YVVGVCLGMQ LLFEESEEAP DATA SEQUENCE GVKGLSLIEG NVVKLRSRRL PHMGWNEVIF KDTFPNGYYY FVHTYRAVCE DATA SEQUENCE EEHVLGTTEY DGEIFPSAVR KGRILGFQFH PEKSSKIGRK LLEKVIECSL DATA SEQUENCE S 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.984 174.900 0.140 0.000 0.946 -1 G CA 0.000 45.144 45.100 0.073 0.000 0.502 0 H N 0.855 119.943 119.070 0.030 0.000 2.467 0 H HA 0.742 5.297 4.556 -0.001 0.000 0.326 0 H C -0.269 175.084 175.328 0.042 0.000 1.094 0 H CA -0.874 55.197 56.048 0.038 0.000 1.253 0 H CB 1.577 31.362 29.762 0.039 0.000 1.439 0 H HN 0.246 nan 8.280 nan 0.000 0.479 1 M N 5.083 124.716 119.600 0.055 0.000 2.108 1 M HA 0.276 4.756 4.480 -0.001 0.000 0.347 1 M C -0.820 175.400 176.300 -0.133 0.000 1.326 1 M CA 0.206 55.484 55.300 -0.035 0.000 1.126 1 M CB -0.172 32.416 32.600 -0.019 0.000 1.606 1 M HN 0.456 nan 8.290 nan 0.000 0.462 2 R N 5.958 126.435 120.500 -0.038 0.000 2.255 2 R HA 0.604 4.943 4.340 -0.001 0.000 0.326 2 R C -0.994 175.408 176.300 0.169 0.000 0.986 2 R CA -0.373 55.758 56.100 0.050 0.000 0.847 2 R CB 0.889 31.245 30.300 0.093 0.000 1.111 2 R HN 0.737 nan 8.270 nan 0.000 0.452 3 I N 1.737 122.406 120.570 0.165 0.000 2.406 3 I HA 0.413 4.582 4.170 -0.001 0.000 0.290 3 I C 0.412 176.534 176.117 0.008 0.000 0.999 3 I CA -0.654 60.712 61.300 0.111 0.000 1.124 3 I CB 2.238 40.302 38.000 0.107 0.000 1.289 3 I HN 0.639 nan 8.210 nan 0.000 0.441 4 G N 6.487 115.108 108.800 -0.298 0.000 2.498 4 G HA2 0.850 4.809 3.960 -0.001 0.000 0.312 4 G HA3 0.850 4.809 3.960 -0.001 0.000 0.312 4 G C -1.128 173.631 174.900 -0.235 0.000 1.230 4 G CA -0.483 44.182 45.100 -0.725 0.000 0.968 4 G HN 0.478 nan 8.290 nan 0.000 0.481 5 I N 1.098 121.578 120.570 -0.151 0.000 2.534 5 I HA 0.227 4.396 4.170 -0.001 0.000 0.286 5 I C -0.570 175.518 176.117 -0.050 0.000 1.094 5 I CA -0.595 60.702 61.300 -0.006 0.000 1.055 5 I CB 2.411 40.433 38.000 0.037 0.000 1.225 5 I HN 0.281 nan 8.210 nan 0.000 0.435 6 I N 5.306 125.858 120.570 -0.030 0.000 2.576 6 I HA -0.069 4.101 4.170 -0.001 0.000 0.288 6 I C 1.313 177.409 176.117 -0.034 0.000 1.126 6 I CA 0.657 61.941 61.300 -0.025 0.000 1.362 6 I CB 0.696 38.689 38.000 -0.012 0.000 1.419 6 I HN 0.672 nan 8.210 nan 0.000 0.533 7 S N 4.292 119.964 115.700 -0.046 0.000 2.614 7 S HA 0.109 4.578 4.470 -0.001 0.000 0.230 7 S C 1.199 175.771 174.600 -0.048 0.000 0.952 7 S CA -0.433 57.734 58.200 -0.055 0.000 0.949 7 S CB 0.109 63.259 63.200 -0.084 0.000 0.786 7 S HN 0.438 nan 8.310 nan 0.000 0.478 8 V N 1.834 121.724 119.914 -0.040 0.000 2.300 8 V HA 0.169 4.288 4.120 -0.001 0.000 0.241 8 V C 2.135 178.206 176.094 -0.038 0.000 1.034 8 V CA 1.130 63.407 62.300 -0.037 0.000 1.021 8 V CB -1.596 30.208 31.823 -0.033 0.000 0.662 8 V HN 0.663 nan 8.190 nan 0.000 0.458 9 G N 1.563 110.339 108.800 -0.040 0.000 3.026 9 G HA2 0.014 3.973 3.960 -0.001 0.000 0.232 9 G HA3 0.014 3.973 3.960 -0.001 0.000 0.232 9 G C -2.503 172.373 174.900 -0.040 0.000 1.241 9 G CA -0.283 44.791 45.100 -0.044 0.000 0.858 9 G HN 0.347 nan 8.290 nan 0.000 0.592 10 P HA 0.464 nan 4.420 nan 0.000 0.271 10 P C 0.526 177.807 177.300 -0.032 0.000 1.218 10 P CA 1.268 64.343 63.100 -0.042 0.000 0.780 10 P CB 1.026 32.693 31.700 -0.056 0.000 0.901 11 G N 1.629 110.414 108.800 -0.024 0.000 2.662 11 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.686 11 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.686 11 G C -0.778 174.123 174.900 0.000 0.000 1.271 11 G CA -0.909 44.188 45.100 -0.004 0.000 0.816 11 G HN 0.768 nan 8.290 nan 0.000 0.608 12 N N 0.444 119.155 118.700 0.018 0.000 2.452 12 N HA 0.168 4.907 4.740 -0.001 0.000 0.266 12 N C 1.394 176.914 175.510 0.016 0.000 1.175 12 N CA 0.179 53.239 53.050 0.016 0.000 0.945 12 N CB 0.612 39.115 38.487 0.027 0.000 1.063 12 N HN 1.130 nan 8.380 nan 0.000 0.472 13 I N 2.659 123.230 120.570 0.001 0.000 4.139 13 I HA 0.079 4.248 4.170 -0.001 0.000 0.335 13 I C 1.256 177.391 176.117 0.030 0.000 1.327 13 I CA 0.067 61.366 61.300 -0.002 0.000 1.112 13 I CB -0.504 37.481 38.000 -0.025 0.000 1.058 13 I HN 0.360 nan 8.210 nan 0.000 0.396 14 M N 2.918 122.540 119.600 0.036 0.000 2.159 14 M HA -0.093 4.386 4.480 -0.001 0.000 0.263 14 M C 1.565 177.925 176.300 0.100 0.000 1.063 14 M CA 1.811 57.162 55.300 0.085 0.000 1.110 14 M CB -0.897 31.735 32.600 0.054 0.000 1.374 14 M HN 0.245 nan 8.290 nan 0.000 0.411 15 N N 0.096 118.826 118.700 0.051 0.000 2.142 15 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 15 N C 1.666 177.178 175.510 0.004 0.000 1.023 15 N CA 1.399 54.466 53.050 0.029 0.000 0.852 15 N CB -0.739 37.764 38.487 0.027 0.000 0.998 15 N HN 0.366 nan 8.380 nan 0.000 0.424 16 L N 0.146 121.365 121.223 -0.008 0.000 2.093 16 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 16 L C 2.192 179.003 176.870 -0.099 0.000 1.085 16 L CA 1.340 56.125 54.840 -0.091 0.000 0.755 16 L CB -0.810 41.164 42.059 -0.142 0.000 0.904 16 L HN 0.105 nan 8.230 nan 0.000 0.435 17 Y N 0.726 120.952 120.300 -0.124 0.000 2.049 17 Y HA -0.317 4.232 4.550 -0.001 0.000 0.277 17 Y C 2.922 178.777 175.900 -0.075 0.000 1.143 17 Y CA 2.413 60.453 58.100 -0.101 0.000 1.115 17 Y CB -0.609 37.814 38.460 -0.062 0.000 0.975 17 Y HN 0.221 nan 8.280 nan 0.000 0.487 18 R N -0.044 120.353 120.500 -0.172 0.000 2.112 18 R HA -0.195 4.144 4.340 -0.001 0.000 0.242 18 R C 2.522 178.708 176.300 -0.190 0.000 1.137 18 R CA 2.122 58.090 56.100 -0.220 0.000 0.944 18 R CB -1.206 29.059 30.300 -0.058 0.000 0.857 18 R HN 0.588 nan 8.270 nan 0.000 0.435 19 G N -0.080 108.646 108.800 -0.124 0.000 2.476 19 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 19 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 19 G C 1.438 176.267 174.900 -0.118 0.000 1.164 19 G CA 1.130 46.171 45.100 -0.099 0.000 0.768 19 G HN 0.286 nan 8.290 nan 0.000 0.560 20 V N 0.600 120.403 119.914 -0.184 0.000 2.427 20 V HA -0.117 4.002 4.120 -0.001 0.000 0.248 20 V C 2.677 178.701 176.094 -0.117 0.000 1.051 20 V CA 2.260 64.463 62.300 -0.162 0.000 1.048 20 V CB -0.329 31.341 31.823 -0.256 0.000 0.666 20 V HN 0.442 nan 8.190 nan 0.000 0.456 21 K N 0.291 120.558 120.400 -0.221 0.000 2.057 21 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 21 K C 2.343 178.883 176.600 -0.099 0.000 1.049 21 K CA 1.760 57.918 56.287 -0.215 0.000 0.931 21 K CB -0.165 32.077 32.500 -0.431 0.000 0.714 21 K HN 0.335 nan 8.250 nan 0.000 0.440 22 R N 0.014 120.460 120.500 -0.090 0.000 2.092 22 R HA -0.074 4.265 4.340 -0.001 0.000 0.231 22 R C 2.007 178.313 176.300 0.009 0.000 1.119 22 R CA 1.407 57.485 56.100 -0.038 0.000 0.970 22 R CB -0.299 29.979 30.300 -0.038 0.000 0.864 22 R HN 0.255 nan 8.270 nan 0.000 0.440 23 A N 0.375 123.211 122.820 0.026 0.000 1.898 23 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 23 A C 2.091 179.800 177.584 0.208 0.000 1.181 23 A CA 1.695 53.793 52.037 0.103 0.000 0.620 23 A CB -0.671 18.388 19.000 0.098 0.000 0.819 23 A HN 0.576 nan 8.150 nan 0.000 0.442 24 S N -0.315 115.486 115.700 0.168 0.000 2.603 24 S HA -0.051 4.419 4.470 -0.001 0.000 0.229 24 S C 1.284 176.029 174.600 0.240 0.000 0.972 24 S CA 1.006 59.365 58.200 0.264 0.000 0.935 24 S CB -0.341 62.931 63.200 0.121 0.000 0.769 24 S HN 0.656 nan 8.310 nan 0.000 0.536 25 E N 1.775 122.048 120.200 0.122 0.000 2.150 25 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 25 E C 1.926 178.533 176.600 0.013 0.000 0.985 25 E CA 0.707 57.142 56.400 0.058 0.000 0.814 25 E CB -0.299 29.410 29.700 0.016 0.000 0.752 25 E HN 0.746 nan 8.360 nan 0.000 0.466 26 N N -0.366 118.306 118.700 -0.046 0.000 2.364 26 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 26 N C -0.168 175.000 175.510 -0.569 0.000 1.022 26 N CA 0.320 53.171 53.050 -0.331 0.000 0.883 26 N CB 0.203 38.411 38.487 -0.465 0.000 0.965 26 N HN -0.074 nan 8.380 nan 0.000 0.438 27 F N 0.255 120.215 119.950 0.017 0.000 2.585 27 F HA 0.414 4.941 4.527 -0.000 0.000 0.350 27 F C -0.086 175.733 175.800 0.032 0.000 1.074 27 F CA -1.000 57.014 58.000 0.024 0.000 1.032 27 F CB 0.903 39.919 39.000 0.026 0.000 1.330 27 F HN -0.170 nan 8.300 nan 0.000 0.495 28 E N -0.650 119.699 120.200 0.249 0.000 2.195 28 E HA 0.323 4.672 4.350 -0.001 0.000 0.271 28 E C -1.451 175.255 176.600 0.177 0.000 0.923 28 E CA -0.804 55.691 56.400 0.159 0.000 0.790 28 E CB 0.931 30.695 29.700 0.107 0.000 1.155 28 E HN 0.395 nan 8.360 nan 0.000 0.402 29 D N 0.942 121.445 120.400 0.172 0.000 2.956 29 D HA -0.119 4.520 4.640 -0.001 0.000 0.240 29 D C -1.339 175.145 176.300 0.306 0.000 1.141 29 D CA 0.559 54.713 54.000 0.257 0.000 0.820 29 D CB -0.484 40.447 40.800 0.219 0.000 0.988 29 D HN 0.188 nan 8.370 nan 0.000 0.417 30 V N 0.949 120.993 119.914 0.216 0.000 2.638 30 V HA 0.601 4.720 4.120 -0.001 0.000 0.306 30 V C 0.243 176.353 176.094 0.026 0.000 1.052 30 V CA -0.653 61.685 62.300 0.063 0.000 0.885 30 V CB 2.288 34.157 31.823 0.076 0.000 0.999 30 V HN 0.369 nan 8.190 nan 0.000 0.424 31 S N 4.520 120.150 115.700 -0.117 0.000 2.502 31 S HA 0.846 5.315 4.470 -0.001 0.000 0.304 31 S C -0.945 173.682 174.600 0.044 0.000 1.097 31 S CA -0.668 57.517 58.200 -0.026 0.000 1.045 31 S CB 1.565 64.716 63.200 -0.081 0.000 1.019 31 S HN 0.535 nan 8.310 nan 0.000 0.481 32 I N 2.438 123.073 120.570 0.108 0.000 2.382 32 I HA 0.423 4.592 4.170 -0.001 0.000 0.286 32 I C -0.160 176.102 176.117 0.242 0.000 1.002 32 I CA -0.375 61.024 61.300 0.164 0.000 1.135 32 I CB 1.454 39.533 38.000 0.130 0.000 1.288 32 I HN 0.678 nan 8.210 nan 0.000 0.448 33 E N 6.539 126.844 120.200 0.176 0.000 2.212 33 E HA 0.552 4.902 4.350 -0.001 0.000 0.268 33 E C -1.060 175.548 176.600 0.012 0.000 0.902 33 E CA -0.922 55.556 56.400 0.129 0.000 0.779 33 E CB 2.791 32.624 29.700 0.221 0.000 1.172 33 E HN 0.446 nan 8.360 nan 0.000 0.409 34 L N 2.395 123.583 121.223 -0.059 0.000 2.305 34 L HA 0.312 4.652 4.340 -0.001 0.000 0.281 34 L C -0.419 176.415 176.870 -0.059 0.000 1.085 34 L CA -0.783 53.988 54.840 -0.114 0.000 0.813 34 L CB 0.885 42.813 42.059 -0.218 0.000 1.157 34 L HN 0.241 nan 8.230 nan 0.000 0.436 35 V N 3.573 123.451 119.914 -0.060 0.000 2.370 35 V HA 0.236 4.356 4.120 -0.001 0.000 0.283 35 V C 0.480 176.559 176.094 -0.024 0.000 1.023 35 V CA -0.420 61.873 62.300 -0.013 0.000 0.857 35 V CB 1.579 33.407 31.823 0.009 0.000 0.985 35 V HN 0.781 nan 8.190 nan 0.000 0.443 36 E N 2.141 122.321 120.200 -0.033 0.000 2.453 36 E HA 0.178 4.527 4.350 -0.001 0.000 0.211 36 E C 0.504 177.070 176.600 -0.058 0.000 0.897 36 E CA 0.405 56.779 56.400 -0.043 0.000 1.063 36 E CB 1.426 31.099 29.700 -0.045 0.000 1.080 36 E HN 0.789 nan 8.360 nan 0.000 0.512 37 S N 0.254 115.897 115.700 -0.094 0.000 2.656 37 S HA 0.637 5.106 4.470 -0.001 0.000 0.273 37 S C -2.996 171.419 174.600 -0.309 0.000 1.168 37 S CA -1.420 56.694 58.200 -0.143 0.000 0.817 37 S CB 1.857 64.993 63.200 -0.108 0.000 1.146 37 S HN -0.262 nan 8.310 nan 0.000 0.475 38 P HA 0.568 nan 4.420 nan 0.000 0.276 38 P C -1.147 175.868 177.300 -0.475 0.000 1.261 38 P CA -0.553 62.132 63.100 -0.692 0.000 0.800 38 P CB 0.326 31.809 31.700 -0.362 0.000 1.066 39 R N 0.720 120.923 120.500 -0.496 0.000 2.633 39 R HA 0.141 4.480 4.340 -0.001 0.000 0.256 39 R C -0.240 176.066 176.300 0.009 0.000 1.131 39 R CA -0.594 55.403 56.100 -0.172 0.000 0.994 39 R CB -0.246 29.979 30.300 -0.125 0.000 1.261 39 R HN 0.386 nan 8.270 nan 0.000 0.446 40 N N 0.640 119.354 118.700 0.024 0.000 2.651 40 N HA -0.115 4.624 4.740 -0.001 0.000 0.193 40 N C -0.722 174.809 175.510 0.035 0.000 1.149 40 N CA 0.589 53.674 53.050 0.057 0.000 0.933 40 N CB -0.025 38.471 38.487 0.014 0.000 0.974 40 N HN 0.584 nan 8.380 nan 0.000 0.448 41 D N 1.553 121.964 120.400 0.018 0.000 2.468 41 D HA 0.192 4.831 4.640 -0.001 0.000 0.218 41 D C 0.269 176.488 176.300 -0.135 0.000 1.155 41 D CA -0.291 53.669 54.000 -0.067 0.000 0.924 41 D CB 0.996 41.738 40.800 -0.097 0.000 1.029 41 D HN 0.178 nan 8.370 nan 0.000 0.515 42 L N 1.980 123.096 121.223 -0.178 0.000 2.467 42 L HA 0.074 4.414 4.340 -0.001 0.000 0.270 42 L C 0.272 176.995 176.870 -0.245 0.000 1.205 42 L CA -0.058 54.576 54.840 -0.344 0.000 0.828 42 L CB 0.122 41.879 42.059 -0.504 0.000 1.101 42 L HN 0.262 nan 8.230 nan 0.000 0.479 43 Y N -0.249 120.192 120.300 0.236 0.000 2.432 43 Y HA 0.138 4.687 4.550 -0.002 0.000 0.322 43 Y C 1.054 177.028 175.900 0.122 0.000 1.246 43 Y CA -0.598 57.616 58.100 0.191 0.000 1.268 43 Y CB 0.753 39.328 38.460 0.191 0.000 1.276 43 Y HN 0.523 nan 8.280 nan 0.000 0.499 44 D N 0.248 120.783 120.400 0.225 0.000 2.240 44 D HA 0.036 4.676 4.640 -0.001 0.000 0.206 44 D C -0.246 176.131 176.300 0.127 0.000 0.963 44 D CA 1.129 55.210 54.000 0.136 0.000 0.863 44 D CB 0.640 41.487 40.800 0.078 0.000 0.973 44 D HN 0.229 nan 8.370 nan 0.000 0.501 45 L N 1.408 122.674 121.223 0.072 0.000 2.404 45 L HA 0.333 4.672 4.340 -0.001 0.000 0.272 45 L C -1.778 174.988 176.870 -0.172 0.000 0.980 45 L CA -0.754 54.029 54.840 -0.094 0.000 0.836 45 L CB 2.213 44.166 42.059 -0.176 0.000 1.238 45 L HN -0.156 nan 8.230 nan 0.000 0.408 46 L N 4.915 125.964 121.223 -0.290 0.000 2.342 46 L HA 0.538 4.878 4.340 -0.001 0.000 0.276 46 L C -1.330 175.336 176.870 -0.340 0.000 0.997 46 L CA 0.123 54.750 54.840 -0.355 0.000 0.838 46 L CB 1.282 42.988 42.059 -0.588 0.000 1.224 46 L HN 0.297 nan 8.230 nan 0.000 0.416 47 F N 5.627 125.477 119.950 -0.166 0.000 2.410 47 F HA 0.462 4.988 4.527 -0.001 0.000 0.348 47 F C 0.421 176.146 175.800 -0.125 0.000 1.106 47 F CA -0.182 57.747 58.000 -0.118 0.000 1.163 47 F CB 1.098 40.046 39.000 -0.087 0.000 1.129 47 F HN 0.289 nan 8.300 nan 0.000 0.516 48 I N 6.406 127.025 120.570 0.081 0.000 2.460 48 I HA 0.235 4.404 4.170 -0.001 0.000 0.277 48 I C -2.206 173.916 176.117 0.010 0.000 1.057 48 I CA -1.744 59.558 61.300 0.003 0.000 1.179 48 I CB 0.696 38.665 38.000 -0.052 0.000 1.329 48 I HN 0.344 nan 8.210 nan 0.000 0.478 49 P HA 0.661 nan 4.420 nan 0.000 0.341 49 P C -0.137 177.133 177.300 -0.050 0.000 1.297 49 P CA -0.392 62.685 63.100 -0.038 0.000 0.761 49 P CB 1.647 33.315 31.700 -0.054 0.000 1.574 50 G N -2.685 106.080 108.800 -0.058 0.000 2.402 50 G HA2 0.307 4.266 3.960 -0.001 0.000 0.666 50 G HA3 0.307 4.266 3.960 -0.001 0.000 0.666 50 G C -2.047 172.834 174.900 -0.031 0.000 1.402 50 G CA -0.612 44.462 45.100 -0.042 0.000 0.920 50 G HN 0.401 nan 8.290 nan 0.000 0.651 51 V N 1.288 121.199 119.914 -0.006 0.000 2.668 51 V HA 0.976 5.095 4.120 -0.001 0.000 0.304 51 V C 0.818 176.911 176.094 -0.002 0.000 1.071 51 V CA 0.847 63.163 62.300 0.028 0.000 0.894 51 V CB 1.004 32.872 31.823 0.075 0.000 1.008 51 V HN 2.787 nan 8.190 nan 0.000 0.425 52 G N 3.515 112.322 108.800 0.012 0.000 2.288 52 G HA2 0.095 4.054 3.960 -0.001 0.000 0.227 52 G HA3 0.095 4.054 3.960 -0.001 0.000 0.227 52 G C -1.333 173.584 174.900 0.028 0.000 1.339 52 G CA -0.856 44.189 45.100 -0.092 0.000 1.057 52 G HN 0.685 nan 8.290 nan 0.000 0.470 53 H N 0.259 119.365 119.070 0.060 0.000 2.548 53 H HA 0.467 5.022 4.556 -0.001 0.000 0.331 53 H C 1.060 176.429 175.328 0.070 0.000 1.093 53 H CA -0.509 55.580 56.048 0.068 0.000 1.367 53 H CB 1.032 30.827 29.762 0.055 0.000 1.455 53 H HN 0.442 nan 8.280 nan 0.000 0.519 54 F N 2.749 122.737 119.950 0.064 0.000 2.120 54 F HA -0.210 4.316 4.527 -0.001 0.000 0.300 54 F C 2.213 178.019 175.800 0.011 0.000 1.095 54 F CA 2.158 60.157 58.000 -0.001 0.000 1.249 54 F CB -0.302 38.651 39.000 -0.079 0.000 0.995 54 F HN 0.684 nan 8.300 nan 0.000 0.480 55 G N -0.898 108.034 108.800 0.221 0.000 2.418 55 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.217 55 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.217 55 G C 1.415 176.329 174.900 0.022 0.000 1.158 55 G CA 0.995 46.163 45.100 0.113 0.000 0.771 55 G HN 0.408 nan 8.290 nan 0.000 0.545 56 E N 0.778 121.010 120.200 0.052 0.000 2.107 56 E HA 0.046 4.396 4.350 -0.001 0.000 0.191 56 E C 2.612 179.181 176.600 -0.052 0.000 0.982 56 E CA 1.335 57.741 56.400 0.011 0.000 0.809 56 E CB -0.879 28.835 29.700 0.025 0.000 0.756 56 E HN 0.212 nan 8.360 nan 0.000 0.459 57 G N 0.605 109.349 108.800 -0.093 0.000 2.476 57 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 57 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 57 G C 1.471 176.261 174.900 -0.183 0.000 1.164 57 G CA 1.360 46.370 45.100 -0.151 0.000 0.768 57 G HN 0.202 nan 8.290 nan 0.000 0.560 58 M N -0.090 119.358 119.600 -0.253 0.000 2.200 58 M HA 0.125 4.604 4.480 -0.001 0.000 0.265 58 M C 2.472 178.710 176.300 -0.103 0.000 1.066 58 M CA 0.576 55.752 55.300 -0.207 0.000 1.127 58 M CB -1.012 31.439 32.600 -0.248 0.000 1.379 58 M HN 0.127 nan 8.290 nan 0.000 0.420 59 R N 0.997 121.453 120.500 -0.073 0.000 2.094 59 R HA -0.131 4.208 4.340 -0.001 0.000 0.239 59 R C 2.168 178.446 176.300 -0.037 0.000 1.137 59 R CA 1.720 57.797 56.100 -0.038 0.000 0.943 59 R CB -0.445 29.843 30.300 -0.019 0.000 0.850 59 R HN 0.403 nan 8.270 nan 0.000 0.433 60 R N 0.034 120.508 120.500 -0.044 0.000 2.096 60 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 60 R C 2.460 178.738 176.300 -0.037 0.000 1.127 60 R CA 1.137 57.214 56.100 -0.039 0.000 0.968 60 R CB -0.302 29.973 30.300 -0.041 0.000 0.861 60 R HN 0.248 nan 8.270 nan 0.000 0.440 61 L N -0.055 121.140 121.223 -0.048 0.000 2.141 61 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 61 L C 2.636 179.493 176.870 -0.021 0.000 1.094 61 L CA 1.181 56.000 54.840 -0.035 0.000 0.763 61 L CB -0.288 41.741 42.059 -0.051 0.000 0.908 61 L HN 0.164 nan 8.230 nan 0.000 0.437 62 R N -0.146 120.338 120.500 -0.027 0.000 2.055 62 R HA -0.165 4.174 4.340 -0.001 0.000 0.228 62 R C 2.248 178.540 176.300 -0.013 0.000 1.143 62 R CA 1.301 57.391 56.100 -0.016 0.000 0.945 62 R CB -0.241 30.049 30.300 -0.017 0.000 0.841 62 R HN 0.287 nan 8.270 nan 0.000 0.429 63 E N 0.596 120.786 120.200 -0.016 0.000 2.160 63 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 63 E C 0.663 177.252 176.600 -0.018 0.000 0.991 63 E CA 0.949 57.340 56.400 -0.015 0.000 0.810 63 E CB 0.052 29.742 29.700 -0.016 0.000 0.742 63 E HN 0.294 nan 8.360 nan 0.000 0.466 64 N N 1.302 119.990 118.700 -0.020 0.000 2.295 64 N HA -0.048 4.692 4.740 -0.001 0.000 0.221 64 N C -0.551 174.944 175.510 -0.024 0.000 1.129 64 N CA 0.238 53.273 53.050 -0.025 0.000 0.836 64 N CB 0.288 38.759 38.487 -0.027 0.000 1.040 64 N HN 0.119 nan 8.380 nan 0.000 0.494 65 D N 0.549 120.941 120.400 -0.014 0.000 2.686 65 D HA -0.189 4.450 4.640 -0.001 0.000 0.235 65 D C 0.574 176.884 176.300 0.017 0.000 1.160 65 D CA 0.425 54.422 54.000 -0.004 0.000 0.645 65 D CB -1.019 39.770 40.800 -0.018 0.000 1.039 65 D HN 0.360 nan 8.370 nan 0.000 0.423 66 L N -0.254 120.989 121.223 0.035 0.000 2.515 66 L HA 0.213 4.553 4.340 -0.001 0.000 0.223 66 L C 2.444 179.393 176.870 0.131 0.000 1.079 66 L CA -0.213 54.685 54.840 0.097 0.000 0.857 66 L CB -0.106 41.997 42.059 0.074 0.000 1.050 66 L HN 0.253 nan 8.230 nan 0.000 0.476 67 I N 0.443 121.053 120.570 0.067 0.000 2.118 67 I HA -0.334 3.835 4.170 -0.001 0.000 0.241 67 I C 1.898 178.058 176.117 0.072 0.000 1.070 67 I CA 1.514 62.841 61.300 0.046 0.000 1.327 67 I CB -0.340 37.669 38.000 0.015 0.000 1.034 67 I HN 0.308 nan 8.210 nan 0.000 0.405 68 D N 0.285 120.740 120.400 0.091 0.000 2.219 68 D HA -0.170 4.470 4.640 -0.001 0.000 0.205 68 D C 1.922 178.325 176.300 0.171 0.000 0.970 68 D CA 1.097 55.155 54.000 0.097 0.000 0.851 68 D CB -0.173 40.673 40.800 0.077 0.000 0.943 68 D HN 0.257 nan 8.370 nan 0.000 0.488 69 F N 1.503 121.488 119.950 0.059 0.000 2.206 69 F HA -0.139 4.387 4.527 -0.002 0.000 0.298 69 F C 2.145 178.083 175.800 0.229 0.000 1.090 69 F CA 0.662 58.743 58.000 0.135 0.000 1.323 69 F CB -0.323 38.761 39.000 0.140 0.000 1.028 69 F HN -0.254 nan 8.300 nan 0.000 0.492 70 V N 0.337 120.330 119.914 0.133 0.000 2.270 70 V HA -0.273 3.846 4.120 -0.001 0.000 0.245 70 V C 2.554 178.640 176.094 -0.013 0.000 1.043 70 V CA 2.178 64.468 62.300 -0.017 0.000 1.014 70 V CB -0.647 31.159 31.823 -0.028 0.000 0.645 70 V HN 0.179 nan 8.190 nan 0.000 0.447 71 R N 0.614 121.114 120.500 0.000 0.000 2.096 71 R HA -0.195 4.145 4.340 -0.001 0.000 0.240 71 R C 2.264 178.545 176.300 -0.031 0.000 1.139 71 R CA 1.880 57.967 56.100 -0.021 0.000 0.952 71 R CB -0.444 29.850 30.300 -0.009 0.000 0.854 71 R HN 0.452 nan 8.270 nan 0.000 0.436 72 K N -1.117 119.268 120.400 -0.026 0.000 2.211 72 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 72 K C 2.054 178.560 176.600 -0.157 0.000 1.047 72 K CA 1.340 57.578 56.287 -0.082 0.000 0.935 72 K CB -0.192 32.264 32.500 -0.074 0.000 0.728 72 K HN 0.439 nan 8.250 nan 0.000 0.452 73 H N -0.236 118.701 119.070 -0.222 0.000 2.363 73 H HA -0.063 4.492 4.556 -0.001 0.000 0.301 73 H C 2.211 177.431 175.328 -0.180 0.000 1.074 73 H CA 1.286 57.192 56.048 -0.236 0.000 1.354 73 H CB 0.163 29.747 29.762 -0.296 0.000 1.397 73 H HN -0.042 nan 8.280 nan 0.000 0.516 74 V N 1.353 121.242 119.914 -0.042 0.000 2.261 74 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 74 V C 2.228 178.261 176.094 -0.103 0.000 1.047 74 V CA 1.789 64.032 62.300 -0.096 0.000 1.015 74 V CB -0.454 31.308 31.823 -0.101 0.000 0.642 74 V HN 0.431 nan 8.190 nan 0.000 0.446 75 E N 0.006 120.153 120.200 -0.088 0.000 2.070 75 E HA -0.301 4.048 4.350 -0.001 0.000 0.197 75 E C 1.708 178.255 176.600 -0.089 0.000 1.004 75 E CA 1.724 58.075 56.400 -0.082 0.000 0.805 75 E CB -0.259 29.401 29.700 -0.068 0.000 0.744 75 E HN 0.592 nan 8.360 nan 0.000 0.451 76 D N 0.248 120.585 120.400 -0.106 0.000 2.338 76 D HA -0.059 4.580 4.640 -0.001 0.000 0.239 76 D C -0.671 175.567 176.300 -0.102 0.000 1.095 76 D CA 0.210 54.147 54.000 -0.106 0.000 0.888 76 D CB -0.137 40.582 40.800 -0.134 0.000 0.899 76 D HN 0.079 nan 8.370 nan 0.000 0.525 77 E N 0.016 120.147 120.200 -0.114 0.000 2.271 77 E HA -0.222 4.127 4.350 -0.001 0.000 0.223 77 E C -0.425 176.083 176.600 -0.152 0.000 1.223 77 E CA 0.230 56.545 56.400 -0.142 0.000 0.704 77 E CB -0.537 29.094 29.700 -0.116 0.000 1.194 77 E HN 0.324 nan 8.360 nan 0.000 0.375 78 R N -0.055 120.366 120.500 -0.132 0.000 2.758 78 R HA 0.433 4.773 4.340 -0.001 0.000 0.265 78 R C -0.245 175.966 176.300 -0.149 0.000 1.016 78 R CA -0.752 55.314 56.100 -0.056 0.000 1.040 78 R CB 0.319 30.656 30.300 0.061 0.000 1.152 78 R HN 0.054 nan 8.270 nan 0.000 0.503 79 Y N -0.033 120.229 120.300 -0.064 0.000 2.359 79 Y HA 0.173 4.722 4.550 -0.001 0.000 0.334 79 Y C 0.336 176.121 175.900 -0.191 0.000 1.058 79 Y CA -0.023 58.003 58.100 -0.123 0.000 1.244 79 Y CB 1.129 39.505 38.460 -0.140 0.000 1.187 79 Y HN 0.044 nan 8.280 nan 0.000 0.510 80 V N 5.833 125.688 119.914 -0.098 0.000 2.326 80 V HA 0.332 4.451 4.120 -0.001 0.000 0.281 80 V C -0.714 175.275 176.094 -0.174 0.000 1.015 80 V CA -0.830 61.365 62.300 -0.176 0.000 0.823 80 V CB 1.214 32.931 31.823 -0.177 0.000 1.009 80 V HN 0.447 nan 8.190 nan 0.000 0.436 81 V N 4.134 123.906 119.914 -0.236 0.000 2.384 81 V HA 0.716 4.835 4.120 -0.001 0.000 0.287 81 V C 0.776 176.842 176.094 -0.046 0.000 1.020 81 V CA -0.394 61.806 62.300 -0.166 0.000 0.850 81 V CB 1.713 33.393 31.823 -0.237 0.000 0.987 81 V HN 0.858 nan 8.190 nan 0.000 0.436 82 G N 3.266 112.029 108.800 -0.062 0.000 2.389 82 G HA2 0.614 4.573 3.960 -0.001 0.000 0.317 82 G HA3 0.614 4.573 3.960 -0.001 0.000 0.317 82 G C -1.054 173.854 174.900 0.013 0.000 1.137 82 G CA -0.406 44.675 45.100 -0.031 0.000 0.870 82 G HN 0.557 nan 8.290 nan 0.000 0.496 83 V N 1.404 121.322 119.914 0.006 0.000 2.709 83 V HA 0.386 4.505 4.120 -0.001 0.000 0.308 83 V C 0.759 176.773 176.094 -0.134 0.000 1.062 83 V CA -0.304 61.961 62.300 -0.059 0.000 0.901 83 V CB 0.683 32.476 31.823 -0.050 0.000 1.003 83 V HN 1.297 nan 8.190 nan 0.000 0.425 84 C N 3.381 122.558 119.300 -0.206 0.000 0.444 84 C HA -0.300 4.159 4.460 -0.001 0.000 0.029 84 C C 2.044 177.002 174.990 -0.053 0.000 0.241 84 C CA 1.061 59.961 59.018 -0.197 0.000 0.521 84 C CB -1.998 25.530 27.740 -0.353 0.000 3.212 84 C HN 0.969 nan 8.230 nan 0.000 1.115 85 L N 2.596 123.803 121.223 -0.027 0.000 2.131 85 L HA 0.136 4.475 4.340 -0.001 0.000 0.210 85 L C 2.279 179.161 176.870 0.019 0.000 1.092 85 L CA 2.936 57.797 54.840 0.036 0.000 0.759 85 L CB -1.321 40.752 42.059 0.024 0.000 0.903 85 L HN 0.751 nan 8.230 nan 0.000 0.435 86 G N -0.876 107.910 108.800 -0.024 0.000 2.422 86 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.218 86 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.218 86 G C 1.614 176.508 174.900 -0.010 0.000 1.146 86 G CA 0.844 45.924 45.100 -0.033 0.000 0.769 86 G HN 0.426 nan 8.290 nan 0.000 0.547 87 M N 0.115 119.718 119.600 0.006 0.000 2.159 87 M HA -0.089 4.390 4.480 -0.001 0.000 0.263 87 M C 2.611 179.028 176.300 0.195 0.000 1.063 87 M CA 1.407 56.731 55.300 0.040 0.000 1.110 87 M CB -0.181 32.428 32.600 0.015 0.000 1.374 87 M HN 0.314 nan 8.290 nan 0.000 0.411 88 Q N -0.057 119.884 119.800 0.235 0.000 2.245 88 Q HA -0.059 4.280 4.340 -0.001 0.000 0.201 88 Q C 1.946 178.246 176.000 0.501 0.000 0.955 88 Q CA 0.922 56.970 55.803 0.407 0.000 0.870 88 Q CB -0.047 28.907 28.738 0.361 0.000 0.945 88 Q HN 0.539 nan 8.270 nan 0.000 0.461 89 L N 0.612 121.964 121.223 0.216 0.000 2.362 89 L HA -0.126 4.214 4.340 -0.001 0.000 0.219 89 L C 1.940 178.826 176.870 0.027 0.000 1.134 89 L CA 0.544 55.398 54.840 0.024 0.000 0.807 89 L CB -0.282 41.673 42.059 -0.173 0.000 0.927 89 L HN 0.273 nan 8.230 nan 0.000 0.447 90 L N -1.392 119.804 121.223 -0.045 0.000 2.362 90 L HA -0.063 4.276 4.340 -0.001 0.000 0.219 90 L C 0.770 177.362 176.870 -0.464 0.000 1.134 90 L CA 0.533 55.187 54.840 -0.310 0.000 0.807 90 L CB -0.329 41.420 42.059 -0.516 0.000 0.927 90 L HN 0.060 nan 8.230 nan 0.000 0.447 91 F N -0.456 119.550 119.950 0.093 0.000 2.364 91 F HA 0.153 4.679 4.527 -0.001 0.000 0.316 91 F C 1.652 177.519 175.800 0.111 0.000 1.133 91 F CA -0.596 57.453 58.000 0.081 0.000 1.051 91 F CB 0.579 39.614 39.000 0.059 0.000 1.342 91 F HN -0.306 nan 8.300 nan 0.000 0.507 92 E N -0.073 120.295 120.200 0.280 0.000 2.008 92 E HA -0.027 4.322 4.350 -0.001 0.000 0.191 92 E C -0.308 176.375 176.600 0.139 0.000 0.986 92 E CA 1.257 57.755 56.400 0.163 0.000 0.807 92 E CB 0.088 29.855 29.700 0.112 0.000 0.766 92 E HN 0.491 nan 8.360 nan 0.000 0.450 93 E N -0.960 119.263 120.200 0.039 0.000 2.392 93 E HA 0.535 4.884 4.350 -0.001 0.000 0.269 93 E C -1.250 175.123 176.600 -0.378 0.000 0.924 93 E CA -0.679 55.648 56.400 -0.122 0.000 0.784 93 E CB 2.306 31.958 29.700 -0.081 0.000 1.292 93 E HN -0.061 nan 8.360 nan 0.000 0.447 94 S N 0.253 115.580 115.700 -0.622 0.000 2.619 94 S HA 0.069 4.538 4.470 -0.001 0.000 0.280 94 S C 0.367 174.684 174.600 -0.473 0.000 1.150 94 S CA -0.585 57.174 58.200 -0.735 0.000 0.978 94 S CB 1.557 63.854 63.200 -1.504 0.000 1.041 94 S HN 0.734 nan 8.310 nan 0.000 0.485 95 E N 2.810 122.827 120.200 -0.304 0.000 2.209 95 E HA -0.225 4.124 4.350 -0.001 0.000 0.196 95 E C 1.371 177.828 176.600 -0.239 0.000 0.993 95 E CA 1.612 57.910 56.400 -0.170 0.000 0.819 95 E CB -0.066 29.627 29.700 -0.012 0.000 0.745 95 E HN 0.842 nan 8.360 nan 0.000 0.477 96 E N -0.127 119.744 120.200 -0.548 0.000 2.110 96 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 96 E C -0.019 176.420 176.600 -0.269 0.000 0.988 96 E CA 1.101 57.146 56.400 -0.592 0.000 0.804 96 E CB 0.013 29.102 29.700 -1.019 0.000 0.745 96 E HN 0.252 nan 8.360 nan 0.000 0.458 97 A N 0.623 123.306 122.820 -0.228 0.000 3.030 97 A HA 0.329 4.649 4.320 -0.001 0.000 0.335 97 A C -2.205 175.338 177.584 -0.069 0.000 1.089 97 A CA -1.238 50.761 52.037 -0.063 0.000 0.807 97 A CB 0.715 19.795 19.000 0.134 0.000 1.099 97 A HN 0.014 nan 8.150 nan 0.000 0.474 98 P HA -0.288 nan 4.420 nan 0.000 0.212 98 P C 1.926 179.212 177.300 -0.024 0.000 1.128 98 P CA 2.798 65.864 63.100 -0.056 0.000 0.961 98 P CB 0.214 31.891 31.700 -0.038 0.000 0.782 99 G N -0.722 108.077 108.800 -0.001 0.000 2.446 99 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 99 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 99 G C 0.309 175.233 174.900 0.040 0.000 1.168 99 G CA 0.469 45.578 45.100 0.016 0.000 0.771 99 G HN 0.244 nan 8.290 nan 0.000 0.551 100 V N 1.316 121.273 119.914 0.072 0.000 2.644 100 V HA 0.085 4.204 4.120 -0.001 0.000 0.305 100 V C 0.696 176.903 176.094 0.188 0.000 1.053 100 V CA 0.129 62.510 62.300 0.135 0.000 1.186 100 V CB 0.881 32.829 31.823 0.208 0.000 0.895 100 V HN 0.369 nan 8.190 nan 0.000 0.490 101 K N 3.354 123.849 120.400 0.158 0.000 2.098 101 K HA 0.594 4.913 4.320 -0.001 0.000 0.261 101 K C 0.395 177.133 176.600 0.230 0.000 0.987 101 K CA -0.190 56.194 56.287 0.162 0.000 0.916 101 K CB 1.372 33.923 32.500 0.085 0.000 1.039 101 K HN 0.829 nan 8.250 nan 0.000 0.455 102 G N 1.743 110.707 108.800 0.272 0.000 2.613 102 G HA2 0.229 4.189 3.960 -0.001 0.000 0.303 102 G HA3 0.229 4.189 3.960 -0.001 0.000 0.303 102 G C 0.740 175.684 174.900 0.073 0.000 1.312 102 G CA -0.766 44.483 45.100 0.248 0.000 1.036 102 G HN 0.672 nan 8.290 nan 0.000 0.513 103 L N -0.103 121.121 121.223 0.001 0.000 2.349 103 L HA -0.082 4.257 4.340 -0.001 0.000 0.220 103 L C 1.506 178.350 176.870 -0.043 0.000 1.130 103 L CA 0.951 55.765 54.840 -0.043 0.000 0.791 103 L CB -0.555 41.453 42.059 -0.086 0.000 0.918 103 L HN 0.560 nan 8.230 nan 0.000 0.444 104 S N -0.244 115.444 115.700 -0.020 0.000 3.549 104 S HA -0.185 4.284 4.470 -0.001 0.000 0.366 104 S C 1.090 175.633 174.600 -0.095 0.000 1.012 104 S CA 0.384 58.565 58.200 -0.032 0.000 1.141 104 S CB -1.566 61.636 63.200 0.004 0.000 0.910 104 S HN 0.403 nan 8.310 nan 0.000 0.471 105 L N -0.976 120.142 121.223 -0.174 0.000 2.375 105 L HA 0.313 4.652 4.340 -0.001 0.000 0.215 105 L C 0.849 177.558 176.870 -0.269 0.000 1.108 105 L CA 0.958 55.675 54.840 -0.206 0.000 0.830 105 L CB -0.028 41.894 42.059 -0.229 0.000 0.959 105 L HN 0.437 nan 8.230 nan 0.000 0.457 106 I N -0.733 119.621 120.570 -0.359 0.000 2.686 106 I HA 0.162 4.331 4.170 -0.001 0.000 0.295 106 I C -0.052 175.987 176.117 -0.130 0.000 1.114 106 I CA -0.594 60.479 61.300 -0.379 0.000 1.038 106 I CB 2.855 40.481 38.000 -0.625 0.000 1.238 106 I HN -0.083 nan 8.210 nan 0.000 0.420 107 E N 3.973 124.183 120.200 0.015 0.000 2.299 107 E HA 0.496 4.845 4.350 -0.001 0.000 0.272 107 E C -0.140 176.657 176.600 0.330 0.000 1.043 107 E CA 0.142 56.638 56.400 0.159 0.000 0.895 107 E CB 0.680 30.472 29.700 0.153 0.000 1.011 107 E HN 0.845 nan 8.360 nan 0.000 0.432 108 G N 3.472 112.485 108.800 0.355 0.000 2.341 108 G HA2 0.075 4.034 3.960 -0.001 0.000 0.293 108 G HA3 0.075 4.034 3.960 -0.001 0.000 0.293 108 G C -1.522 173.496 174.900 0.196 0.000 1.298 108 G CA -0.840 44.432 45.100 0.288 0.000 0.868 108 G HN 0.562 nan 8.290 nan 0.000 0.540 109 N N -1.777 116.867 118.700 -0.095 0.000 2.647 109 N HA 0.645 5.385 4.740 -0.001 0.000 0.266 109 N C -1.394 173.954 175.510 -0.270 0.000 1.373 109 N CA -0.513 52.474 53.050 -0.104 0.000 0.807 109 N CB 2.615 41.059 38.487 -0.071 0.000 1.513 109 N HN 0.443 nan 8.380 nan 0.000 0.505 110 V N 1.196 120.981 119.914 -0.216 0.000 2.555 110 V HA 0.579 4.698 4.120 -0.001 0.000 0.302 110 V C -0.134 175.891 176.094 -0.116 0.000 1.038 110 V CA -0.613 61.574 62.300 -0.188 0.000 0.887 110 V CB 1.855 33.576 31.823 -0.171 0.000 0.991 110 V HN 0.366 nan 8.190 nan 0.000 0.434 111 V N 3.261 123.166 119.914 -0.014 0.000 2.962 111 V HA 0.483 4.602 4.120 -0.001 0.000 0.313 111 V C -0.184 176.008 176.094 0.164 0.000 1.099 111 V CA -1.224 61.111 62.300 0.057 0.000 0.971 111 V CB 2.502 34.319 31.823 -0.009 0.000 1.028 111 V HN 0.925 nan 8.190 nan 0.000 0.430 112 K N 2.524 123.030 120.400 0.177 0.000 2.401 112 K HA 0.314 4.633 4.320 -0.001 0.000 0.278 112 K C -0.445 176.054 176.600 -0.169 0.000 1.018 112 K CA 0.055 56.261 56.287 -0.134 0.000 0.981 112 K CB 0.315 32.706 32.500 -0.182 0.000 0.933 112 K HN 0.519 nan 8.250 nan 0.000 0.477 113 L N 4.479 125.542 121.223 -0.268 0.000 2.483 113 L HA 0.037 4.376 4.340 -0.001 0.000 0.276 113 L C 1.612 178.387 176.870 -0.158 0.000 1.213 113 L CA 0.195 54.906 54.840 -0.216 0.000 0.843 113 L CB 0.437 42.329 42.059 -0.278 0.000 1.107 113 L HN 0.753 nan 8.230 nan 0.000 0.487 114 R N 0.740 121.169 120.500 -0.119 0.000 2.148 114 R HA -0.044 4.295 4.340 -0.001 0.000 0.223 114 R C 1.001 177.237 176.300 -0.107 0.000 1.088 114 R CA 0.226 56.267 56.100 -0.099 0.000 0.985 114 R CB 0.092 30.344 30.300 -0.081 0.000 0.880 114 R HN 0.684 nan 8.270 nan 0.000 0.451 115 S N 0.224 115.851 115.700 -0.122 0.000 2.558 115 S HA -0.056 4.413 4.470 -0.001 0.000 0.287 115 S C 0.990 175.536 174.600 -0.091 0.000 1.321 115 S CA -0.063 58.054 58.200 -0.138 0.000 1.048 115 S CB 0.650 63.748 63.200 -0.170 0.000 0.844 115 S HN 0.277 nan 8.310 nan 0.000 0.512 116 R N 1.637 122.084 120.500 -0.089 0.000 2.236 116 R HA 0.038 4.377 4.340 -0.001 0.000 0.208 116 R C 0.408 176.689 176.300 -0.032 0.000 1.036 116 R CA 0.679 56.744 56.100 -0.059 0.000 1.001 116 R CB -0.068 30.199 30.300 -0.055 0.000 0.896 116 R HN 0.632 nan 8.270 nan 0.000 0.464 117 R N 1.048 121.543 120.500 -0.008 0.000 2.312 117 R HA 0.381 4.721 4.340 -0.001 0.000 0.310 117 R C -1.071 175.284 176.300 0.090 0.000 1.064 117 R CA -0.375 55.751 56.100 0.044 0.000 0.983 117 R CB 0.653 30.993 30.300 0.067 0.000 1.139 117 R HN -0.082 nan 8.270 nan 0.000 0.536 118 L N 2.762 123.993 121.223 0.013 0.000 2.341 118 L HA 0.623 4.962 4.340 -0.001 0.000 0.267 118 L C -1.993 174.858 176.870 -0.032 0.000 1.009 118 L CA -2.550 52.265 54.840 -0.042 0.000 0.819 118 L CB 1.725 43.714 42.059 -0.118 0.000 1.323 118 L HN 0.405 nan 8.230 nan 0.000 0.425 119 P HA 0.074 nan 4.420 nan 0.000 0.272 119 P C -0.968 176.258 177.300 -0.124 0.000 1.240 119 P CA -0.320 62.719 63.100 -0.102 0.000 0.791 119 P CB 0.295 31.959 31.700 -0.059 0.000 0.978 120 H N 2.350 121.154 119.070 -0.443 0.000 2.864 120 H HA 0.312 4.868 4.556 -0.001 0.000 0.281 120 H C -0.848 174.242 175.328 -0.397 0.000 1.093 120 H CA -0.310 55.300 56.048 -0.729 0.000 1.453 120 H CB 0.143 29.123 29.762 -1.303 0.000 1.462 120 H HN 0.246 nan 8.280 nan 0.000 0.480 121 M N 5.077 124.500 119.600 -0.295 0.000 2.253 121 M HA 0.386 4.865 4.480 -0.001 0.000 0.314 121 M C -0.049 176.112 176.300 -0.233 0.000 1.019 121 M CA -0.295 54.823 55.300 -0.304 0.000 0.932 121 M CB 2.333 34.877 32.600 -0.094 0.000 1.606 121 M HN 0.992 nan 8.290 nan 0.000 0.430 122 G N 2.147 110.673 108.800 -0.458 0.000 2.347 122 G HA2 0.042 4.001 3.960 -0.001 0.000 0.341 122 G HA3 0.042 4.001 3.960 -0.001 0.000 0.341 122 G C -2.438 172.427 174.900 -0.057 0.000 1.287 122 G CA -1.204 43.845 45.100 -0.085 0.000 0.984 122 G HN 0.675 nan 8.290 nan 0.000 0.526 123 W N 1.145 122.639 121.300 0.323 0.000 2.315 123 W HA 0.726 5.385 4.660 -0.001 0.000 0.316 123 W C 0.521 177.323 176.519 0.471 0.000 1.211 123 W CA -0.320 57.283 57.345 0.429 0.000 1.201 123 W CB 1.238 30.920 29.460 0.369 0.000 1.184 123 W HN 0.539 nan 8.180 nan 0.000 0.544 124 N N 1.207 120.365 118.700 0.763 0.000 2.484 124 N HA 0.074 4.813 4.740 -0.001 0.000 0.269 124 N C -1.550 174.116 175.510 0.261 0.000 1.237 124 N CA -0.949 52.394 53.050 0.489 0.000 0.838 124 N CB 2.342 40.967 38.487 0.231 0.000 1.593 124 N HN 0.485 nan 8.380 nan 0.000 0.485 125 E N 0.702 120.802 120.200 -0.167 0.000 2.344 125 E HA 0.280 4.629 4.350 -0.001 0.000 0.270 125 E C -1.116 175.423 176.600 -0.103 0.000 1.021 125 E CA -0.230 55.932 56.400 -0.397 0.000 0.887 125 E CB 0.688 30.086 29.700 -0.503 0.000 0.997 125 E HN 0.170 nan 8.360 nan 0.000 0.429 126 V N 6.728 126.612 119.914 -0.050 0.000 2.378 126 V HA 0.331 4.450 4.120 -0.001 0.000 0.288 126 V C -0.137 175.838 176.094 -0.198 0.000 1.016 126 V CA -0.596 61.619 62.300 -0.141 0.000 0.840 126 V CB 1.285 32.947 31.823 -0.269 0.000 0.994 126 V HN 0.677 nan 8.190 nan 0.000 0.431 127 I N 5.555 125.999 120.570 -0.210 0.000 2.328 127 I HA 0.409 4.578 4.170 -0.001 0.000 0.287 127 I C -0.370 175.701 176.117 -0.077 0.000 1.012 127 I CA -0.072 61.177 61.300 -0.084 0.000 1.195 127 I CB 0.800 38.779 38.000 -0.036 0.000 1.350 127 I HN 0.424 nan 8.210 nan 0.000 0.464 128 F N 5.520 125.559 119.950 0.148 0.000 2.380 128 F HA 0.287 4.813 4.527 -0.001 0.000 0.325 128 F C 1.544 177.423 175.800 0.132 0.000 1.136 128 F CA -0.270 57.839 58.000 0.181 0.000 1.171 128 F CB 0.937 40.100 39.000 0.271 0.000 1.230 128 F HN 0.368 nan 8.300 nan 0.000 0.554 129 K N 0.242 120.865 120.400 0.372 0.000 2.305 129 K HA -0.036 4.283 4.320 -0.001 0.000 0.199 129 K C 0.057 176.759 176.600 0.170 0.000 1.047 129 K CA 1.526 57.942 56.287 0.215 0.000 0.976 129 K CB 0.062 32.665 32.500 0.173 0.000 0.765 129 K HN 0.807 nan 8.250 nan 0.000 0.474 130 D N -3.897 116.608 120.400 0.175 0.000 1.861 130 D HA -0.042 4.597 4.640 -0.001 0.000 0.637 130 D C 1.164 177.427 176.300 -0.061 0.000 0.769 130 D CA 0.007 54.043 54.000 0.061 0.000 1.136 130 D CB 0.030 40.856 40.800 0.045 0.000 1.415 130 D HN -0.187 nan 8.370 nan 0.000 0.465 131 T N -0.944 113.490 114.554 -0.200 0.000 3.056 131 T HA 0.329 4.678 4.350 -0.001 0.000 0.243 131 T C -0.030 174.216 174.700 -0.757 0.000 0.995 131 T CA 0.116 61.880 62.100 -0.559 0.000 1.091 131 T CB 0.250 68.571 68.868 -0.910 0.000 0.990 131 T HN -0.001 nan 8.240 nan 0.000 0.464 132 F N 3.170 122.893 119.950 -0.377 0.000 2.379 132 F HA 0.425 4.951 4.527 -0.002 0.000 0.332 132 F C -2.089 173.541 175.800 -0.284 0.000 1.096 132 F CA -2.869 54.797 58.000 -0.556 0.000 1.105 132 F CB 0.236 38.531 39.000 -1.176 0.000 1.189 132 F HN -0.146 nan 8.300 nan 0.000 0.515 133 P HA 0.006 nan 4.420 nan 0.000 0.268 133 P C -0.945 176.678 177.300 0.539 0.000 1.204 133 P CA -0.165 63.108 63.100 0.288 0.000 0.768 133 P CB 0.615 32.444 31.700 0.215 0.000 0.842 134 N N 1.120 120.064 118.700 0.406 0.000 2.530 134 N HA 0.595 5.334 4.740 -0.001 0.000 0.273 134 N C 0.797 176.428 175.510 0.201 0.000 1.173 134 N CA 0.435 53.696 53.050 0.352 0.000 0.967 134 N CB 0.774 39.388 38.487 0.212 0.000 1.109 134 N HN 0.732 nan 8.380 nan 0.000 0.453 135 G N -0.036 108.835 108.800 0.119 0.000 2.323 135 G HA2 0.181 4.140 3.960 -0.001 0.000 0.291 135 G HA3 0.181 4.140 3.960 -0.001 0.000 0.291 135 G C -2.003 172.807 174.900 -0.150 0.000 1.278 135 G CA -0.788 44.295 45.100 -0.029 0.000 0.860 135 G HN 0.327 nan 8.290 nan 0.000 0.504 136 Y N 0.539 120.803 120.300 -0.059 0.000 2.383 136 Y HA 0.647 5.196 4.550 -0.001 0.000 0.344 136 Y C -0.122 175.851 175.900 0.121 0.000 0.986 136 Y CA -0.043 58.135 58.100 0.129 0.000 1.175 136 Y CB 0.967 39.524 38.460 0.162 0.000 1.152 136 Y HN 0.434 nan 8.280 nan 0.000 0.511 137 Y N 1.415 121.901 120.300 0.308 0.000 2.528 137 Y HA 0.337 4.886 4.550 -0.001 0.000 0.335 137 Y C -0.685 175.197 175.900 -0.029 0.000 1.093 137 Y CA -1.381 56.712 58.100 -0.013 0.000 1.134 137 Y CB 1.141 39.051 38.460 -0.917 0.000 1.253 137 Y HN 0.481 nan 8.280 nan 0.000 0.478 138 Y N 1.910 121.927 120.300 -0.472 0.000 2.313 138 Y HA 0.503 5.053 4.550 -0.001 0.000 0.332 138 Y C -1.576 174.097 175.900 -0.379 0.000 1.071 138 Y CA -1.164 56.468 58.100 -0.781 0.000 1.169 138 Y CB 0.278 37.928 38.460 -1.349 0.000 1.192 138 Y HN 0.396 nan 8.280 nan 0.000 0.487 139 F N 3.787 123.185 119.950 -0.920 0.000 2.561 139 F HA 0.695 5.222 4.527 -0.001 0.000 0.321 139 F C -0.806 174.533 175.800 -0.768 0.000 1.065 139 F CA -1.158 56.505 58.000 -0.561 0.000 0.934 139 F CB 2.020 40.745 39.000 -0.458 0.000 1.215 139 F HN 0.097 nan 8.300 nan 0.000 0.471 140 V N 3.082 122.964 119.914 -0.052 0.000 2.818 140 V HA 0.269 4.389 4.120 -0.001 0.000 0.256 140 V C -1.189 175.020 176.094 0.192 0.000 0.925 140 V CA -0.464 61.810 62.300 -0.044 0.000 0.908 140 V CB 0.541 32.344 31.823 -0.032 0.000 1.052 140 V HN 0.948 nan 8.190 nan 0.000 0.498 141 H N 0.411 119.464 119.070 -0.028 0.000 3.017 141 H HA 0.578 5.133 4.556 -0.001 0.000 0.346 141 H C -0.672 174.640 175.328 -0.026 0.000 1.286 141 H CA -0.186 55.886 56.048 0.039 0.000 1.120 141 H CB 2.204 32.031 29.762 0.108 0.000 1.860 141 H HN 0.068 nan 8.280 nan 0.000 0.542 142 T N 0.473 114.977 114.554 -0.084 0.000 2.964 142 T HA 0.174 4.523 4.350 -0.001 0.000 0.249 142 T C -0.310 174.076 174.700 -0.523 0.000 1.000 142 T CA 0.509 62.404 62.100 -0.341 0.000 0.992 142 T CB 0.098 68.786 68.868 -0.299 0.000 1.087 142 T HN 0.411 nan 8.240 nan 0.000 0.489 143 Y N 1.774 122.075 120.300 0.002 0.000 2.621 143 Y HA 0.716 5.265 4.550 -0.001 0.000 0.334 143 Y C 0.089 176.032 175.900 0.072 0.000 1.074 143 Y CA -1.616 56.484 58.100 -0.000 0.000 1.149 143 Y CB 1.101 39.565 38.460 0.007 0.000 1.302 143 Y HN -0.021 nan 8.280 nan 0.000 0.501 144 R N 0.069 120.652 120.500 0.139 0.000 2.740 144 R HA 0.865 5.204 4.340 -0.001 0.000 0.273 144 R C -1.623 174.676 176.300 -0.003 0.000 0.998 144 R CA -1.036 55.105 56.100 0.068 0.000 0.900 144 R CB 0.732 30.978 30.300 -0.089 0.000 1.223 144 R HN 0.689 nan 8.270 nan 0.000 0.466 145 A N 1.441 124.237 122.820 -0.041 0.000 2.407 145 A HA 0.563 4.882 4.320 -0.001 0.000 0.248 145 A C -0.485 176.947 177.584 -0.253 0.000 1.082 145 A CA -0.502 51.333 52.037 -0.336 0.000 0.785 145 A CB 0.553 19.285 19.000 -0.448 0.000 1.020 145 A HN 0.484 nan 8.150 nan 0.000 0.489 146 V N 2.254 121.945 119.914 -0.372 0.000 2.419 146 V HA 0.478 4.597 4.120 -0.001 0.000 0.287 146 V C -0.054 175.936 176.094 -0.174 0.000 1.017 146 V CA -0.323 61.869 62.300 -0.179 0.000 0.844 146 V CB 0.269 32.024 31.823 -0.113 0.000 1.011 146 V HN 1.385 nan 8.190 nan 0.000 0.429 147 C N 1.504 120.770 119.300 -0.058 0.000 3.323 147 C HA 0.717 5.176 4.460 -0.001 0.000 0.324 147 C C -0.245 174.794 174.990 0.083 0.000 1.428 147 C CA -1.053 58.002 59.018 0.062 0.000 1.368 147 C CB 1.542 29.405 27.740 0.205 0.000 1.731 147 C HN 0.781 nan 8.230 nan 0.000 0.455 148 E N 0.678 120.945 120.200 0.112 0.000 2.384 148 E HA 0.059 4.408 4.350 -0.001 0.000 0.266 148 E C 0.581 177.186 176.600 0.008 0.000 1.012 148 E CA 0.299 56.721 56.400 0.036 0.000 0.901 148 E CB 0.908 30.607 29.700 -0.002 0.000 0.967 148 E HN 0.748 nan 8.360 nan 0.000 0.435 149 E N 3.066 123.262 120.200 -0.007 0.000 2.233 149 E HA -0.269 4.080 4.350 -0.001 0.000 0.199 149 E C 1.444 178.026 176.600 -0.029 0.000 1.004 149 E CA 1.993 58.393 56.400 -0.001 0.000 0.819 149 E CB 0.015 29.715 29.700 -0.001 0.000 0.738 149 E HN 0.626 nan 8.360 nan 0.000 0.478 150 E N -1.319 118.805 120.200 -0.127 0.000 2.265 150 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 150 E C 0.976 177.464 176.600 -0.187 0.000 0.996 150 E CA 1.297 57.577 56.400 -0.200 0.000 0.832 150 E CB -0.258 29.248 29.700 -0.323 0.000 0.756 150 E HN 0.421 nan 8.360 nan 0.000 0.491 151 H N 0.135 119.245 119.070 0.065 0.000 2.652 151 H HA 0.268 4.823 4.556 -0.001 0.000 0.274 151 H C -0.218 175.163 175.328 0.088 0.000 1.021 151 H CA -0.271 55.823 56.048 0.076 0.000 1.187 151 H CB 0.606 30.429 29.762 0.102 0.000 1.505 151 H HN -0.027 nan 8.280 nan 0.000 0.530 152 V N 2.768 122.780 119.914 0.164 0.000 2.408 152 V HA -0.034 4.085 4.120 -0.001 0.000 0.267 152 V C 1.289 177.464 176.094 0.136 0.000 1.047 152 V CA -0.006 62.372 62.300 0.130 0.000 0.937 152 V CB 1.489 33.363 31.823 0.085 0.000 0.999 152 V HN 0.179 nan 8.190 nan 0.000 0.472 153 L N 5.156 126.470 121.223 0.151 0.000 2.298 153 L HA 0.571 4.911 4.340 -0.001 0.000 0.209 153 L C 0.911 177.978 176.870 0.327 0.000 1.084 153 L CA 1.430 56.417 54.840 0.244 0.000 0.816 153 L CB 0.021 42.218 42.059 0.231 0.000 0.967 153 L HN 0.705 nan 8.230 nan 0.000 0.460 154 G N -1.233 107.652 108.800 0.141 0.000 2.759 154 G HA2 0.508 4.467 3.960 -0.001 0.000 0.297 154 G HA3 0.508 4.467 3.960 -0.001 0.000 0.297 154 G C -1.185 173.631 174.900 -0.140 0.000 1.434 154 G CA 0.169 45.215 45.100 -0.090 0.000 0.980 154 G HN 0.176 nan 8.290 nan 0.000 0.531 155 T N -1.535 112.914 114.554 -0.175 0.000 2.950 155 T HA 0.873 5.222 4.350 -0.001 0.000 0.288 155 T C -0.330 174.193 174.700 -0.296 0.000 1.035 155 T CA -0.761 61.208 62.100 -0.220 0.000 1.028 155 T CB 2.375 71.161 68.868 -0.138 0.000 1.109 155 T HN 0.562 nan 8.240 nan 0.000 0.514 156 T N 0.897 115.164 114.554 -0.478 0.000 2.932 156 T HA 0.478 4.827 4.350 -0.001 0.000 0.318 156 T C -1.566 172.880 174.700 -0.423 0.000 1.265 156 T CA -0.728 61.088 62.100 -0.474 0.000 1.036 156 T CB 2.164 70.672 68.868 -0.600 0.000 1.209 156 T HN 0.874 nan 8.240 nan 0.000 0.484 157 E N 1.587 121.704 120.200 -0.139 0.000 2.171 157 E HA 0.549 4.898 4.350 -0.001 0.000 0.271 157 E C -1.840 174.834 176.600 0.123 0.000 0.916 157 E CA -0.762 55.651 56.400 0.021 0.000 0.774 157 E CB 1.156 30.856 29.700 -0.001 0.000 1.128 157 E HN 0.603 nan 8.360 nan 0.000 0.403 158 Y N 4.544 124.842 120.300 -0.004 0.000 2.322 158 Y HA 0.230 4.779 4.550 -0.001 0.000 0.324 158 Y C -0.827 174.974 175.900 -0.165 0.000 1.027 158 Y CA -1.024 56.959 58.100 -0.195 0.000 1.179 158 Y CB 0.950 39.057 38.460 -0.588 0.000 1.136 158 Y HN 0.769 nan 8.280 nan 0.000 0.449 159 D N 4.667 124.669 120.400 -0.664 0.000 2.723 159 D HA -0.168 4.471 4.640 -0.001 0.000 0.236 159 D C 1.030 177.144 176.300 -0.311 0.000 1.138 159 D CA 2.307 55.947 54.000 -0.599 0.000 0.676 159 D CB -1.186 39.019 40.800 -0.991 0.000 1.069 159 D HN 1.542 nan 8.370 nan 0.000 0.430 160 G N -0.171 108.522 108.800 -0.178 0.000 2.157 160 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.248 160 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.248 160 G C 0.071 174.938 174.900 -0.056 0.000 0.979 160 G CA 0.409 45.450 45.100 -0.098 0.000 0.650 160 G HN 0.654 nan 8.290 nan 0.000 0.529 161 E N 0.156 120.336 120.200 -0.033 0.000 2.114 161 E HA 0.565 4.914 4.350 -0.001 0.000 0.266 161 E C -0.142 176.555 176.600 0.161 0.000 0.896 161 E CA -1.008 55.418 56.400 0.043 0.000 0.750 161 E CB 0.476 30.188 29.700 0.021 0.000 1.121 161 E HN 0.217 nan 8.360 nan 0.000 0.413 162 I N 6.395 127.031 120.570 0.110 0.000 2.396 162 I HA 0.180 4.349 4.170 -0.001 0.000 0.289 162 I C -0.247 175.977 176.117 0.177 0.000 1.056 162 I CA 0.092 61.446 61.300 0.090 0.000 1.365 162 I CB -0.043 37.968 38.000 0.019 0.000 1.407 162 I HN 0.340 nan 8.210 nan 0.000 0.509 163 F N 6.253 126.210 119.950 0.012 0.000 2.620 163 F HA 0.842 5.369 4.527 -0.001 0.000 0.320 163 F C -2.961 172.864 175.800 0.040 0.000 1.069 163 F CA -3.304 54.712 58.000 0.026 0.000 0.953 163 F CB 0.915 39.946 39.000 0.052 0.000 1.322 163 F HN 0.109 nan 8.300 nan 0.000 0.479 164 P HA 0.197 nan 4.420 nan 0.000 0.281 164 P C 0.017 177.365 177.300 0.081 0.000 1.286 164 P CA -0.237 62.889 63.100 0.043 0.000 0.772 164 P CB 1.319 33.078 31.700 0.099 0.000 0.862 165 S N 2.276 117.925 115.700 -0.085 0.000 2.535 165 S HA 0.494 4.963 4.470 -0.001 0.000 0.214 165 S C 0.637 175.326 174.600 0.149 0.000 0.980 165 S CA -0.149 58.120 58.200 0.116 0.000 0.907 165 S CB 0.058 63.329 63.200 0.119 0.000 0.790 165 S HN 0.490 nan 8.310 nan 0.000 0.510 166 A N 0.950 123.806 122.820 0.061 0.000 2.547 166 A HA 0.722 5.041 4.320 -0.001 0.000 0.297 166 A C -0.723 176.861 177.584 0.001 0.000 1.056 166 A CA -0.589 51.449 52.037 0.001 0.000 0.688 166 A CB 1.473 20.603 19.000 0.217 0.000 1.282 166 A HN 0.969 nan 8.150 nan 0.000 0.400 167 V N -0.866 118.989 119.914 -0.098 0.000 3.102 167 V HA 0.991 5.110 4.120 -0.001 0.000 0.312 167 V C -0.497 175.556 176.094 -0.068 0.000 1.135 167 V CA -0.928 61.380 62.300 0.013 0.000 1.022 167 V CB 1.851 33.757 31.823 0.139 0.000 1.056 167 V HN 1.342 nan 8.190 nan 0.000 0.436 168 R N 1.066 121.582 120.500 0.027 0.000 2.710 168 R HA 0.695 5.034 4.340 -0.001 0.000 0.270 168 R C -1.609 174.707 176.300 0.028 0.000 1.021 168 R CA -0.736 55.368 56.100 0.007 0.000 0.889 168 R CB 2.114 32.464 30.300 0.082 0.000 1.243 168 R HN 0.979 nan 8.270 nan 0.000 0.464 169 K N 2.393 122.769 120.400 -0.040 0.000 2.889 169 K HA 0.233 4.552 4.320 -0.001 0.000 0.252 169 K C -0.232 176.324 176.600 -0.073 0.000 1.308 169 K CA 0.443 56.689 56.287 -0.069 0.000 0.952 169 K CB 0.466 32.782 32.500 -0.307 0.000 1.341 169 K HN 0.933 nan 8.250 nan 0.000 0.548 170 G N 3.034 111.822 108.800 -0.020 0.000 2.536 170 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.277 170 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.277 170 G C 0.306 175.133 174.900 -0.122 0.000 1.155 170 G CA 0.100 45.161 45.100 -0.064 0.000 0.960 170 G HN 0.545 nan 8.290 nan 0.000 0.544 171 R N 0.352 120.682 120.500 -0.282 0.000 2.320 171 R HA 0.246 4.585 4.340 -0.001 0.000 0.211 171 R C 0.422 176.528 176.300 -0.323 0.000 0.931 171 R CA 0.083 55.828 56.100 -0.590 0.000 1.071 171 R CB 0.245 29.928 30.300 -1.029 0.000 1.025 171 R HN 0.360 nan 8.270 nan 0.000 0.495 172 I N 2.744 123.197 120.570 -0.194 0.000 2.301 172 I HA 0.223 4.392 4.170 -0.001 0.000 0.292 172 I C 0.253 176.284 176.117 -0.143 0.000 1.046 172 I CA -0.371 60.827 61.300 -0.171 0.000 1.282 172 I CB 0.497 38.372 38.000 -0.208 0.000 1.409 172 I HN -0.026 nan 8.210 nan 0.000 0.484 173 L N 5.163 126.296 121.223 -0.150 0.000 2.322 173 L HA 0.881 5.220 4.340 -0.001 0.000 0.269 173 L C 0.375 177.019 176.870 -0.376 0.000 1.012 173 L CA -0.681 53.996 54.840 -0.272 0.000 0.815 173 L CB 2.276 44.183 42.059 -0.254 0.000 1.295 173 L HN 0.669 nan 8.230 nan 0.000 0.438 174 G N 1.157 109.594 108.800 -0.606 0.000 2.741 174 G HA2 0.652 4.611 3.960 -0.001 0.000 0.293 174 G HA3 0.652 4.611 3.960 -0.001 0.000 0.293 174 G C -1.698 172.756 174.900 -0.743 0.000 1.457 174 G CA -0.242 44.575 45.100 -0.473 0.000 1.098 174 G HN 0.287 nan 8.290 nan 0.000 0.536 175 F N 1.242 121.014 119.950 -0.297 0.000 2.499 175 F HA 0.343 4.869 4.527 -0.001 0.000 0.333 175 F C 1.152 176.591 175.800 -0.601 0.000 1.138 175 F CA -0.844 56.778 58.000 -0.631 0.000 0.945 175 F CB 2.876 41.277 39.000 -0.998 0.000 1.181 175 F HN 0.514 nan 8.300 nan 0.000 0.435 176 Q N 3.383 123.007 119.800 -0.293 0.000 2.119 176 Q HA -0.024 4.315 4.340 -0.001 0.000 0.201 176 Q C 0.332 176.166 176.000 -0.277 0.000 0.972 176 Q CA 1.317 57.029 55.803 -0.151 0.000 0.847 176 Q CB -0.099 28.697 28.738 0.098 0.000 0.903 176 Q HN 0.545 nan 8.270 nan 0.000 0.433 177 F N -0.886 118.849 119.950 -0.359 0.000 2.390 177 F HA 0.367 4.893 4.527 -0.001 0.000 0.307 177 F C 0.183 175.785 175.800 -0.331 0.000 1.227 177 F CA -0.924 56.686 58.000 -0.650 0.000 1.179 177 F CB 0.136 38.427 39.000 -1.181 0.000 1.280 177 F HN -0.088 nan 8.300 nan 0.000 0.548 178 H N 1.648 120.715 119.070 -0.005 0.000 2.782 178 H HA 0.161 4.716 4.556 -0.001 0.000 0.285 178 H C -1.857 173.566 175.328 0.158 0.000 1.093 178 H CA -1.230 54.835 56.048 0.028 0.000 1.410 178 H CB 1.253 31.044 29.762 0.048 0.000 1.439 178 H HN 0.369 nan 8.280 nan 0.000 0.469 179 P HA -0.158 nan 4.420 nan 0.000 0.216 179 P C 0.119 177.508 177.300 0.148 0.000 1.153 179 P CA 1.139 64.352 63.100 0.187 0.000 0.848 179 P CB 0.413 32.090 31.700 -0.038 0.000 0.787 180 E N -0.380 119.870 120.200 0.082 0.000 2.397 180 E HA 0.129 4.479 4.350 -0.001 0.000 0.254 180 E C 0.439 177.096 176.600 0.095 0.000 1.231 180 E CA -0.469 55.969 56.400 0.063 0.000 0.954 180 E CB -0.299 29.419 29.700 0.030 0.000 1.024 180 E HN -0.062 nan 8.360 nan 0.000 0.481 181 K N -1.143 119.280 120.400 0.038 0.000 3.426 181 K HA -0.196 4.123 4.320 -0.001 0.000 0.315 181 K C 0.037 176.614 176.600 -0.040 0.000 1.293 181 K CA 1.134 57.390 56.287 -0.051 0.000 0.955 181 K CB -1.644 30.773 32.500 -0.138 0.000 1.238 181 K HN 0.392 nan 8.250 nan 0.000 0.441 182 S N 0.364 116.143 115.700 0.131 0.000 2.651 182 S HA 0.202 4.671 4.470 -0.001 0.000 0.246 182 S C 0.041 174.873 174.600 0.386 0.000 1.039 182 S CA 0.605 58.967 58.200 0.271 0.000 1.013 182 S CB 0.823 64.192 63.200 0.281 0.000 0.861 182 S HN 0.487 nan 8.310 nan 0.000 0.485 183 S N 1.864 117.758 115.700 0.324 0.000 3.236 183 S HA -0.328 4.141 4.470 -0.001 0.000 0.629 183 S C 1.451 176.103 174.600 0.086 0.000 2.873 183 S CA 1.699 59.998 58.200 0.166 0.000 3.603 183 S CB -1.151 62.106 63.200 0.094 0.000 0.287 183 S HN 0.595 nan 8.310 nan 0.000 1.458 184 K N 0.527 120.945 120.400 0.031 0.000 2.032 184 K HA -0.095 4.225 4.320 -0.001 0.000 0.209 184 K C 2.360 178.974 176.600 0.024 0.000 1.048 184 K CA 2.004 58.300 56.287 0.015 0.000 0.927 184 K CB -0.473 32.020 32.500 -0.011 0.000 0.712 184 K HN 0.589 nan 8.250 nan 0.000 0.441 185 I N 0.518 121.082 120.570 -0.010 0.000 2.567 185 I HA -0.137 4.033 4.170 -0.001 0.000 0.257 185 I C 1.846 178.003 176.117 0.067 0.000 1.184 185 I CA 1.266 62.548 61.300 -0.031 0.000 1.451 185 I CB -0.198 37.678 38.000 -0.206 0.000 1.089 185 I HN 0.353 nan 8.210 nan 0.000 0.441 186 G N 0.244 109.105 108.800 0.101 0.000 2.421 186 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.217 186 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.217 186 G C 1.760 176.749 174.900 0.149 0.000 1.143 186 G CA 0.195 45.426 45.100 0.218 0.000 0.784 186 G HN 0.312 nan 8.290 nan 0.000 0.541 187 R N -0.025 120.535 120.500 0.100 0.000 2.090 187 R HA 0.076 4.415 4.340 -0.001 0.000 0.228 187 R C 2.448 178.806 176.300 0.097 0.000 1.110 187 R CA 0.714 56.860 56.100 0.077 0.000 0.973 187 R CB -0.055 30.276 30.300 0.051 0.000 0.869 187 R HN 0.079 nan 8.270 nan 0.000 0.440 188 K N 0.942 121.404 120.400 0.103 0.000 2.148 188 K HA -0.108 4.211 4.320 -0.001 0.000 0.204 188 K C 2.035 178.732 176.600 0.161 0.000 1.050 188 K CA 0.789 57.146 56.287 0.117 0.000 0.942 188 K CB -0.223 32.335 32.500 0.096 0.000 0.724 188 K HN 0.192 nan 8.250 nan 0.000 0.446 189 L N 0.791 122.127 121.223 0.189 0.000 2.093 189 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 189 L C 2.067 179.000 176.870 0.105 0.000 1.085 189 L CA 0.931 55.882 54.840 0.185 0.000 0.755 189 L CB -0.077 42.097 42.059 0.191 0.000 0.904 189 L HN 0.049 nan 8.230 nan 0.000 0.435 190 L N -0.722 120.554 121.223 0.088 0.000 2.156 190 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 190 L C 2.400 179.358 176.870 0.146 0.000 1.095 190 L CA 0.995 55.888 54.840 0.088 0.000 0.770 190 L CB -0.410 41.675 42.059 0.043 0.000 0.914 190 L HN 0.298 nan 8.230 nan 0.000 0.439 191 E N 0.060 120.371 120.200 0.186 0.000 2.051 191 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 191 E C 2.180 178.926 176.600 0.245 0.000 0.991 191 E CA 1.031 57.611 56.400 0.299 0.000 0.799 191 E CB 0.173 30.043 29.700 0.283 0.000 0.748 191 E HN 0.112 nan 8.360 nan 0.000 0.449 192 K N 0.220 120.749 120.400 0.215 0.000 2.147 192 K HA -0.098 4.222 4.320 -0.001 0.000 0.205 192 K C 1.990 178.717 176.600 0.211 0.000 1.049 192 K CA 0.622 57.025 56.287 0.193 0.000 0.936 192 K CB -0.244 32.394 32.500 0.229 0.000 0.722 192 K HN 0.093 nan 8.250 nan 0.000 0.446 193 V N 1.033 121.081 119.914 0.224 0.000 2.453 193 V HA -0.212 3.908 4.120 -0.001 0.000 0.247 193 V C 2.211 178.238 176.094 -0.112 0.000 1.048 193 V CA 1.076 63.450 62.300 0.123 0.000 1.049 193 V CB -0.296 31.609 31.823 0.136 0.000 0.672 193 V HN 0.096 nan 8.190 nan 0.000 0.457 194 I N 0.168 120.654 120.570 -0.140 0.000 2.179 194 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 194 I C 2.448 178.299 176.117 -0.442 0.000 1.088 194 I CA 1.617 62.699 61.300 -0.363 0.000 1.357 194 I CB -0.476 37.138 38.000 -0.643 0.000 1.051 194 I HN 0.333 nan 8.210 nan 0.000 0.409 195 E N -0.521 119.473 120.200 -0.342 0.000 2.085 195 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 195 E C 2.358 178.842 176.600 -0.194 0.000 0.994 195 E CA 1.790 58.076 56.400 -0.189 0.000 0.801 195 E CB -0.265 29.437 29.700 0.003 0.000 0.743 195 E HN 0.532 nan 8.360 nan 0.000 0.453 196 C N 0.486 119.635 119.300 -0.251 0.000 2.425 196 C HA -0.106 4.353 4.460 -0.001 0.000 0.277 196 C C 3.033 177.632 174.990 -0.652 0.000 1.280 196 C CA 1.209 60.003 59.018 -0.373 0.000 1.744 196 C CB -0.985 26.525 27.740 -0.383 0.000 1.989 196 C HN 0.523 nan 8.230 nan 0.000 0.491 197 S N 0.156 115.436 115.700 -0.700 0.000 2.470 197 S HA 0.070 4.539 4.470 -0.001 0.000 0.225 197 S C 1.613 176.128 174.600 -0.142 0.000 1.006 197 S CA 0.736 58.651 58.200 -0.475 0.000 0.934 197 S CB -0.504 62.492 63.200 -0.341 0.000 0.778 197 S HN 0.618 nan 8.310 nan 0.000 0.517 198 L N 2.056 123.176 121.223 -0.172 0.000 2.044 198 L HA 0.043 4.383 4.340 -0.001 0.000 0.205 198 L C 1.949 178.807 176.870 -0.019 0.000 1.075 198 L CA 0.972 55.759 54.840 -0.088 0.000 0.747 198 L CB -0.554 41.436 42.059 -0.114 0.000 0.903 198 L HN 0.482 nan 8.230 nan 0.000 0.435 199 S N 0.000 115.689 115.700 -0.018 0.000 2.498 199 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 199 S CA 0.000 58.212 58.200 0.020 0.000 1.107 199 S CB 0.000 63.208 63.200 0.013 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517