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 1uf3_1_A DATA FIRST_RESID 2 DATA SEQUENCE RRTVRYILAT SNPXGDLEAL EKFVKLAPDT GADAIALIGN LXPKAAKSRD DATA SEQUENCE YAAFFRILSE AHLPTAYVPG PQDAPIWEYL REAANVELVH PEXRNVHETF DATA SEQUENCE TFWRGPYLVA GVGGEIADEG EPEEHEALRY PAWVAEYRLK ALWELKDYPK DATA SEQUENCE IFLFHTXPYH KGLNEQGSHE VAHLIKTHNP LLVLVAGKGQ KHEXLGASWV DATA SEQUENCE VVPGDLSEGE YSLLDLRARK LETGNVR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.310 176.300 0.016 0.000 0.893 2 R CA 0.000 56.104 56.100 0.007 0.000 0.921 2 R CB 0.000 30.301 30.300 0.001 0.000 0.687 3 R N 0.088 120.598 120.500 0.017 0.000 2.719 3 R HA 0.449 4.789 4.340 0.001 0.000 0.233 3 R C -0.021 176.307 176.300 0.047 0.000 1.257 3 R CA -0.741 55.378 56.100 0.032 0.000 1.109 3 R CB 0.770 31.090 30.300 0.033 0.000 1.447 3 R HN 0.657 nan 8.270 nan 0.000 0.537 4 T N -1.060 113.534 114.554 0.067 0.000 2.903 4 T HA 0.124 4.474 4.350 0.001 0.000 0.314 4 T C 0.427 175.198 174.700 0.117 0.000 1.078 4 T CA -0.719 61.446 62.100 0.109 0.000 1.114 4 T CB 0.517 69.452 68.868 0.112 0.000 0.987 4 T HN 0.105 nan 8.240 nan 0.000 0.548 5 V N 3.280 123.306 119.914 0.186 0.000 2.455 5 V HA 0.325 4.446 4.120 0.001 0.000 0.273 5 V C 1.332 177.488 176.094 0.103 0.000 1.045 5 V CA -0.204 62.164 62.300 0.113 0.000 0.976 5 V CB 0.657 32.550 31.823 0.117 0.000 0.993 5 V HN 1.006 nan 8.190 nan 0.000 0.475 6 R N 3.555 124.051 120.500 -0.006 0.000 2.320 6 R HA 0.219 4.560 4.340 0.001 0.000 0.193 6 R C -0.397 175.630 176.300 -0.454 0.000 0.885 6 R CA -0.003 55.970 56.100 -0.212 0.000 1.085 6 R CB 0.499 30.629 30.300 -0.283 0.000 1.253 6 R HN 0.581 nan 8.270 nan 0.000 0.636 7 Y N 0.706 121.022 120.300 0.027 0.000 2.352 7 Y HA 0.489 5.039 4.550 0.000 0.000 0.339 7 Y C -0.375 175.531 175.900 0.009 0.000 0.992 7 Y CA -0.804 57.314 58.100 0.031 0.000 1.100 7 Y CB 1.712 40.184 38.460 0.021 0.000 1.192 7 Y HN -0.051 nan 8.280 nan 0.000 0.458 8 I N 4.590 125.257 120.570 0.161 0.000 2.436 8 I HA 0.225 4.395 4.170 0.001 0.000 0.289 8 I C -1.150 175.060 176.117 0.155 0.000 1.010 8 I CA -0.954 60.419 61.300 0.123 0.000 1.098 8 I CB 1.709 39.795 38.000 0.142 0.000 1.266 8 I HN 0.364 nan 8.210 nan 0.000 0.434 9 L N 7.122 128.420 121.223 0.124 0.000 2.281 9 L HA 0.742 5.082 4.340 0.001 0.000 0.285 9 L C -0.087 176.981 176.870 0.329 0.000 1.074 9 L CA 0.347 55.279 54.840 0.154 0.000 0.817 9 L CB 0.621 42.624 42.059 -0.093 0.000 1.168 9 L HN 0.731 nan 8.230 nan 0.000 0.434 10 A N 3.437 126.500 122.820 0.406 0.000 2.515 10 A HA 0.896 5.217 4.320 0.001 0.000 0.296 10 A C -0.488 177.268 177.584 0.286 0.000 1.094 10 A CA -0.191 52.054 52.037 0.346 0.000 0.718 10 A CB 1.913 21.014 19.000 0.169 0.000 1.307 10 A HN 0.692 nan 8.150 nan 0.000 0.408 11 T N -0.773 113.826 114.554 0.075 0.000 2.686 11 T HA 0.660 5.010 4.350 0.001 0.000 0.308 11 T C -1.015 173.639 174.700 -0.077 0.000 1.667 11 T CA 0.336 62.394 62.100 -0.071 0.000 0.987 11 T CB 1.016 69.653 68.868 -0.386 0.000 1.652 11 T HN 2.191 nan 8.240 nan 0.000 0.496 12 S N 1.334 116.989 115.700 -0.075 0.000 2.685 12 S HA 0.632 5.102 4.470 0.001 0.000 0.282 12 S C -0.123 174.458 174.600 -0.032 0.000 1.159 12 S CA -0.322 57.856 58.200 -0.037 0.000 0.833 12 S CB 1.237 64.414 63.200 -0.039 0.000 1.151 12 S HN 1.248 nan 8.310 nan 0.000 0.485 13 N N 1.625 120.329 118.700 0.007 0.000 2.689 13 N HA -0.104 4.637 4.740 0.001 0.000 0.263 13 N C -2.137 173.364 175.510 -0.015 0.000 0.987 13 N CA 0.882 53.938 53.050 0.010 0.000 0.782 13 N CB -0.585 37.919 38.487 0.028 0.000 0.903 13 N HN 0.577 nan 8.380 nan 0.000 0.547 17 D N 1.900 122.307 120.400 0.010 0.000 2.455 17 D HA 0.224 4.864 4.640 0.001 0.000 0.234 17 D C 1.812 178.112 176.300 -0.001 0.000 1.224 17 D CA -0.238 53.762 54.000 0.000 0.000 0.999 17 D CB 0.244 41.042 40.800 -0.003 0.000 1.072 17 D HN 0.226 nan 8.370 nan 0.000 0.514 18 L N 2.305 123.520 121.223 -0.013 0.000 2.201 18 L HA -0.095 4.245 4.340 0.001 0.000 0.212 18 L C 2.131 178.970 176.870 -0.051 0.000 1.105 18 L CA 0.598 55.410 54.840 -0.047 0.000 0.775 18 L CB -0.077 41.956 42.059 -0.044 0.000 0.913 18 L HN 0.252 nan 8.230 nan 0.000 0.440 19 E N 0.560 120.743 120.200 -0.029 0.000 2.072 19 E HA -0.136 4.214 4.350 0.001 0.000 0.190 19 E C 2.339 178.931 176.600 -0.013 0.000 0.982 19 E CA 1.323 57.711 56.400 -0.021 0.000 0.803 19 E CB -0.146 29.547 29.700 -0.012 0.000 0.755 19 E HN 0.441 nan 8.360 nan 0.000 0.453 20 A N 1.348 124.164 122.820 -0.006 0.000 1.898 20 A HA -0.130 4.190 4.320 0.001 0.000 0.216 20 A C 2.261 179.856 177.584 0.018 0.000 1.181 20 A CA 1.140 53.184 52.037 0.013 0.000 0.620 20 A CB -0.636 18.371 19.000 0.011 0.000 0.819 20 A HN 0.236 nan 8.150 nan 0.000 0.442 21 L N 0.247 121.451 121.223 -0.032 0.000 2.042 21 L HA -0.198 4.142 4.340 0.001 0.000 0.210 21 L C 2.285 179.147 176.870 -0.013 0.000 1.076 21 L CA 2.748 57.550 54.840 -0.064 0.000 0.749 21 L CB -0.609 41.290 42.059 -0.266 0.000 0.893 21 L HN 0.619 nan 8.230 nan 0.000 0.432 22 E N -0.698 119.470 120.200 -0.053 0.000 2.110 22 E HA -0.257 4.094 4.350 0.001 0.000 0.193 22 E C 2.112 178.691 176.600 -0.034 0.000 0.988 22 E CA 1.253 57.622 56.400 -0.052 0.000 0.804 22 E CB 0.002 29.669 29.700 -0.054 0.000 0.745 22 E HN 0.538 nan 8.360 nan 0.000 0.458 23 K N -0.212 120.182 120.400 -0.010 0.000 2.097 23 K HA -0.137 4.184 4.320 0.001 0.000 0.205 23 K C 1.988 178.557 176.600 -0.052 0.000 1.050 23 K CA 1.205 57.478 56.287 -0.022 0.000 0.938 23 K CB -0.291 32.212 32.500 0.006 0.000 0.718 23 K HN 0.129 nan 8.250 nan 0.000 0.442 24 F N 1.625 121.475 119.950 -0.168 0.000 2.095 24 F HA -0.241 4.286 4.527 0.000 0.000 0.298 24 F C 1.899 177.572 175.800 -0.211 0.000 1.104 24 F CA 1.250 59.104 58.000 -0.243 0.000 1.232 24 F CB -0.411 38.483 39.000 -0.176 0.000 0.987 24 F HN -0.284 nan 8.300 nan 0.000 0.475 25 V N 0.847 120.648 119.914 -0.188 0.000 2.343 25 V HA -0.308 3.812 4.120 0.001 0.000 0.247 25 V C 2.221 178.168 176.094 -0.245 0.000 1.051 25 V CA 2.199 64.350 62.300 -0.249 0.000 1.036 25 V CB -0.713 31.047 31.823 -0.106 0.000 0.654 25 V HN 0.295 nan 8.190 nan 0.000 0.451 26 K N -0.248 120.045 120.400 -0.179 0.000 2.555 26 K HA 0.035 4.355 4.320 0.001 0.000 0.193 26 K C 1.773 178.265 176.600 -0.179 0.000 1.032 26 K CA 0.679 56.879 56.287 -0.144 0.000 1.004 26 K CB -0.120 32.323 32.500 -0.095 0.000 0.804 26 K HN 0.438 nan 8.250 nan 0.000 0.496 27 L N -0.118 120.935 121.223 -0.284 0.000 2.270 27 L HA -0.013 4.327 4.340 0.001 0.000 0.210 27 L C 2.493 179.206 176.870 -0.263 0.000 1.104 27 L CA 0.375 55.039 54.840 -0.295 0.000 0.804 27 L CB -0.490 41.275 42.059 -0.491 0.000 0.937 27 L HN 0.108 nan 8.230 nan 0.000 0.450 28 A N 1.271 123.909 122.820 -0.303 0.000 1.873 28 A HA -0.153 4.168 4.320 0.001 0.000 0.218 28 A C -0.035 177.463 177.584 -0.144 0.000 1.193 28 A CA 1.899 53.797 52.037 -0.230 0.000 0.629 28 A CB -1.782 17.082 19.000 -0.227 0.000 0.826 28 A HN 0.269 nan 8.150 nan 0.000 0.447 29 P HA -0.097 nan 4.420 nan 0.000 0.217 29 P C 0.851 178.102 177.300 -0.082 0.000 1.151 29 P CA 1.543 64.591 63.100 -0.086 0.000 0.828 29 P CB -0.068 31.590 31.700 -0.071 0.000 0.788 30 D N -1.029 119.318 120.400 -0.088 0.000 2.178 30 D HA -0.130 4.510 4.640 0.001 0.000 0.202 30 D C 1.753 178.007 176.300 -0.077 0.000 0.974 30 D CA 1.770 55.726 54.000 -0.073 0.000 0.841 30 D CB -0.390 40.372 40.800 -0.064 0.000 0.953 30 D HN 0.138 nan 8.370 nan 0.000 0.478 31 T N -4.114 110.385 114.554 -0.091 0.000 3.043 31 T HA 0.227 4.578 4.350 0.001 0.000 0.263 31 T C 1.819 176.440 174.700 -0.131 0.000 1.094 31 T CA 0.792 62.835 62.100 -0.095 0.000 1.127 31 T CB 0.106 68.931 68.868 -0.071 0.000 0.905 31 T HN 0.244 nan 8.240 nan 0.000 0.490 32 G N 1.497 110.232 108.800 -0.108 0.000 2.157 32 G HA2 -0.015 3.946 3.960 0.001 0.000 0.248 32 G HA3 -0.015 3.946 3.960 0.001 0.000 0.248 32 G C 0.360 175.221 174.900 -0.065 0.000 0.979 32 G CA -0.019 45.022 45.100 -0.100 0.000 0.650 32 G HN 1.229 nan 8.290 nan 0.000 0.529 33 A N 0.033 122.818 122.820 -0.057 0.000 2.587 33 A HA 0.400 4.720 4.320 0.001 0.000 0.233 33 A C 1.231 178.806 177.584 -0.015 0.000 1.049 33 A CA 1.308 53.343 52.037 -0.002 0.000 0.754 33 A CB 0.265 19.235 19.000 -0.050 0.000 0.977 33 A HN 0.309 nan 8.150 nan 0.000 0.509 34 D N 0.273 120.674 120.400 0.003 0.000 2.388 34 D HA 0.383 5.023 4.640 0.001 0.000 0.208 34 D C 0.605 176.771 176.300 -0.223 0.000 1.035 34 D CA 1.438 55.396 54.000 -0.071 0.000 0.875 34 D CB 0.392 41.177 40.800 -0.024 0.000 0.984 34 D HN 0.768 nan 8.370 nan 0.000 0.508 35 A N 0.093 122.765 122.820 -0.247 0.000 2.588 35 A HA 0.704 5.024 4.320 0.001 0.000 0.290 35 A C -1.618 175.871 177.584 -0.159 0.000 1.136 35 A CA -0.583 51.197 52.037 -0.429 0.000 0.681 35 A CB 1.294 19.651 19.000 -1.072 0.000 1.282 35 A HN -0.003 nan 8.150 nan 0.000 0.421 36 I N 0.072 120.612 120.570 -0.049 0.000 2.582 36 I HA 0.638 4.808 4.170 0.001 0.000 0.292 36 I C 0.012 176.334 176.117 0.341 0.000 1.066 36 I CA -0.592 60.807 61.300 0.166 0.000 1.053 36 I CB 2.218 40.327 38.000 0.181 0.000 1.241 36 I HN 0.851 nan 8.210 nan 0.000 0.421 37 A N 7.152 130.191 122.820 0.364 0.000 2.343 37 A HA 0.841 5.162 4.320 0.001 0.000 0.308 37 A C -1.470 176.291 177.584 0.295 0.000 1.092 37 A CA -0.457 51.785 52.037 0.340 0.000 0.751 37 A CB 1.480 20.640 19.000 0.266 0.000 1.203 37 A HN 0.713 nan 8.150 nan 0.000 0.452 38 L N 4.122 125.531 121.223 0.311 0.000 2.409 38 L HA 0.596 4.937 4.340 0.001 0.000 0.272 38 L C -1.467 175.543 176.870 0.234 0.000 0.980 38 L CA -0.779 54.212 54.840 0.252 0.000 0.826 38 L CB 1.234 43.480 42.059 0.312 0.000 1.268 38 L HN 0.572 nan 8.230 nan 0.000 0.407 39 I N 3.899 124.548 120.570 0.131 0.000 2.392 39 I HA 0.391 4.561 4.170 0.001 0.000 0.295 39 I C 1.145 177.323 176.117 0.102 0.000 0.985 39 I CA -0.189 61.179 61.300 0.113 0.000 1.221 39 I CB 1.269 39.303 38.000 0.057 0.000 1.366 39 I HN 0.685 nan 8.210 nan 0.000 0.467 40 G N 5.328 114.188 108.800 0.099 0.000 2.631 40 G HA2 0.025 3.985 3.960 0.001 0.000 0.271 40 G HA3 0.025 3.985 3.960 0.001 0.000 0.271 40 G C 0.216 175.194 174.900 0.130 0.000 1.302 40 G CA -0.570 44.547 45.100 0.029 0.000 1.002 40 G HN 0.692 nan 8.290 nan 0.000 0.519 41 N N -0.162 118.555 118.700 0.028 0.000 2.468 41 N HA 0.093 4.833 4.740 0.001 0.000 0.265 41 N C 0.209 175.630 175.510 -0.148 0.000 1.199 41 N CA -0.212 52.772 53.050 -0.111 0.000 0.928 41 N CB 1.251 39.662 38.487 -0.127 0.000 1.059 41 N HN 0.099 nan 8.380 nan 0.000 0.467 45 K N 1.136 121.490 120.400 -0.078 0.000 2.089 45 K HA -0.154 4.166 4.320 0.001 0.000 0.210 45 K C 1.607 178.188 176.600 -0.033 0.000 1.048 45 K CA 2.530 58.786 56.287 -0.052 0.000 0.926 45 K CB -0.966 31.503 32.500 -0.053 0.000 0.714 45 K HN 0.496 nan 8.250 nan 0.000 0.448 46 A N 0.660 123.453 122.820 -0.044 0.000 1.986 46 A HA 0.045 4.365 4.320 0.001 0.000 0.220 46 A C 1.271 178.835 177.584 -0.033 0.000 1.171 46 A CA 1.322 53.339 52.037 -0.033 0.000 0.640 46 A CB -1.186 17.790 19.000 -0.040 0.000 0.811 46 A HN 0.529 nan 8.150 nan 0.000 0.451 47 A N -0.298 122.478 122.820 -0.073 0.000 2.555 47 A HA 0.385 4.706 4.320 0.001 0.000 0.233 47 A C 0.517 178.107 177.584 0.010 0.000 1.060 47 A CA 0.470 52.444 52.037 -0.106 0.000 0.759 47 A CB 0.091 18.906 19.000 -0.308 0.000 0.995 47 A HN 0.557 nan 8.150 nan 0.000 0.506 48 K N 0.738 121.154 120.400 0.028 0.000 2.331 48 K HA 0.442 4.762 4.320 0.001 0.000 0.238 48 K C 1.329 178.053 176.600 0.206 0.000 1.058 48 K CA -0.442 55.919 56.287 0.123 0.000 0.871 48 K CB 1.481 34.025 32.500 0.072 0.000 1.292 48 K HN 0.593 nan 8.250 nan 0.000 0.470 49 S N 1.276 117.100 115.700 0.206 0.000 2.393 49 S HA -0.272 4.198 4.470 0.001 0.000 0.235 49 S C 1.767 176.480 174.600 0.189 0.000 1.061 49 S CA 2.273 60.604 58.200 0.219 0.000 1.129 49 S CB -0.516 62.766 63.200 0.137 0.000 1.011 49 S HN 0.628 nan 8.310 nan 0.000 0.436 50 R N 1.543 122.110 120.500 0.111 0.000 2.159 50 R HA -0.119 4.222 4.340 0.001 0.000 0.237 50 R C 1.187 177.517 176.300 0.050 0.000 1.131 50 R CA 1.790 57.937 56.100 0.078 0.000 0.982 50 R CB -0.686 29.643 30.300 0.048 0.000 0.868 50 R HN 0.370 nan 8.270 nan 0.000 0.453 51 D N 0.530 120.933 120.400 0.005 0.000 2.123 51 D HA -0.126 4.515 4.640 0.001 0.000 0.200 51 D C 1.791 178.000 176.300 -0.151 0.000 0.976 51 D CA 1.232 55.168 54.000 -0.107 0.000 0.831 51 D CB -0.338 40.326 40.800 -0.227 0.000 0.974 51 D HN 0.317 nan 8.370 nan 0.000 0.469 52 Y N 1.743 121.997 120.300 -0.076 0.000 2.224 52 Y HA -0.143 4.407 4.550 0.000 0.000 0.289 52 Y C 2.622 178.482 175.900 -0.066 0.000 1.146 52 Y CA 1.040 59.025 58.100 -0.192 0.000 1.182 52 Y CB -0.289 38.103 38.460 -0.112 0.000 0.983 52 Y HN -0.068 nan 8.280 nan 0.000 0.524 53 A N 0.057 123.005 122.820 0.212 0.000 1.902 53 A HA -0.167 4.153 4.320 0.001 0.000 0.217 53 A C 2.407 180.081 177.584 0.150 0.000 1.181 53 A CA 1.779 53.949 52.037 0.221 0.000 0.623 53 A CB -1.167 17.929 19.000 0.161 0.000 0.818 53 A HN 0.412 nan 8.150 nan 0.000 0.443 54 A N -1.317 121.550 122.820 0.078 0.000 1.898 54 A HA 0.008 4.328 4.320 0.001 0.000 0.216 54 A C 2.037 179.635 177.584 0.024 0.000 1.181 54 A CA 1.441 53.502 52.037 0.040 0.000 0.620 54 A CB -0.693 18.313 19.000 0.009 0.000 0.819 54 A HN 0.633 nan 8.150 nan 0.000 0.442 55 F N -0.233 119.610 119.950 -0.178 0.000 2.069 55 F HA -0.200 4.327 4.527 0.000 0.000 0.298 55 F C 2.018 177.704 175.800 -0.190 0.000 1.113 55 F CA 2.053 59.892 58.000 -0.269 0.000 1.214 55 F CB -0.395 38.306 39.000 -0.497 0.000 0.978 55 F HN 0.255 nan 8.300 nan 0.000 0.474 56 F N -0.125 119.948 119.950 0.205 0.000 2.216 56 F HA -0.173 4.354 4.527 0.001 0.000 0.300 56 F C 2.581 178.343 175.800 -0.064 0.000 1.085 56 F CA 0.945 58.977 58.000 0.052 0.000 1.326 56 F CB -0.415 38.634 39.000 0.083 0.000 1.027 56 F HN -0.094 nan 8.300 nan 0.000 0.497 57 R N 1.067 121.645 120.500 0.130 0.000 2.081 57 R HA -0.142 4.198 4.340 0.001 0.000 0.235 57 R C 1.996 178.264 176.300 -0.053 0.000 1.131 57 R CA 1.482 57.598 56.100 0.027 0.000 0.960 57 R CB -0.525 29.797 30.300 0.036 0.000 0.856 57 R HN 0.272 nan 8.270 nan 0.000 0.436 58 I N 0.070 120.586 120.570 -0.089 0.000 2.252 58 I HA -0.246 3.925 4.170 0.001 0.000 0.245 58 I C 2.231 178.254 176.117 -0.157 0.000 1.102 58 I CA 0.927 62.145 61.300 -0.135 0.000 1.385 58 I CB -0.149 37.737 38.000 -0.189 0.000 1.064 58 I HN 0.275 nan 8.210 nan 0.000 0.414 59 L N 0.433 121.543 121.223 -0.188 0.000 2.083 59 L HA -0.203 4.137 4.340 0.001 0.000 0.209 59 L C 2.748 179.556 176.870 -0.104 0.000 1.083 59 L CA 1.844 56.611 54.840 -0.121 0.000 0.752 59 L CB -0.282 41.745 42.059 -0.053 0.000 0.899 59 L HN 0.395 nan 8.230 nan 0.000 0.433 60 S N -1.114 114.483 115.700 -0.172 0.000 2.442 60 S HA -0.178 4.292 4.470 0.001 0.000 0.236 60 S C 1.552 175.869 174.600 -0.472 0.000 1.007 60 S CA 0.886 58.826 58.200 -0.434 0.000 0.965 60 S CB -0.355 62.453 63.200 -0.653 0.000 0.773 60 S HN 0.492 nan 8.310 nan 0.000 0.504 61 E N 1.573 121.634 120.200 -0.232 0.000 2.268 61 E HA -0.022 4.329 4.350 0.001 0.000 0.195 61 E C 2.354 178.959 176.600 0.008 0.000 0.995 61 E CA 0.909 57.255 56.400 -0.091 0.000 0.836 61 E CB -0.512 29.167 29.700 -0.035 0.000 0.763 61 E HN 0.754 nan 8.360 nan 0.000 0.491 62 A N 0.839 123.618 122.820 -0.067 0.000 1.908 62 A HA -0.217 4.103 4.320 0.001 0.000 0.218 62 A C 0.305 177.939 177.584 0.083 0.000 1.181 62 A CA 1.669 53.694 52.037 -0.019 0.000 0.627 62 A CB -0.685 18.282 19.000 -0.055 0.000 0.818 62 A HN 0.447 nan 8.150 nan 0.000 0.445 63 H N -2.384 116.675 119.070 -0.017 0.000 2.756 63 H HA -0.084 4.472 4.556 0.000 0.000 0.315 63 H C -0.758 174.565 175.328 -0.008 0.000 1.210 63 H CA 0.869 56.932 56.048 0.025 0.000 1.150 63 H CB -1.750 28.029 29.762 0.028 0.000 1.463 63 H HN 0.446 nan 8.280 nan 0.000 0.427 64 L N -0.499 120.740 121.223 0.028 0.000 2.424 64 L HA 0.480 4.820 4.340 0.001 0.000 0.258 64 L C -2.220 174.604 176.870 -0.077 0.000 0.995 64 L CA -2.228 52.588 54.840 -0.039 0.000 0.821 64 L CB 2.307 44.320 42.059 -0.077 0.000 1.383 64 L HN -0.150 nan 8.230 nan 0.000 0.410 65 P HA 0.074 nan 4.420 nan 0.000 0.264 65 P C -1.124 176.092 177.300 -0.139 0.000 1.183 65 P CA 0.354 63.307 63.100 -0.245 0.000 0.763 65 P CB 0.501 31.745 31.700 -0.760 0.000 0.807 66 T N 1.760 116.401 114.554 0.146 0.000 3.032 66 T HA 0.675 5.025 4.350 0.001 0.000 0.312 66 T C -1.007 173.856 174.700 0.272 0.000 1.078 66 T CA -0.438 61.825 62.100 0.272 0.000 1.028 66 T CB 1.693 70.722 68.868 0.269 0.000 1.091 66 T HN 0.319 nan 8.240 nan 0.000 0.457 67 A N 2.875 125.887 122.820 0.319 0.000 2.401 67 A HA 0.989 5.309 4.320 0.001 0.000 0.310 67 A C -1.597 176.003 177.584 0.027 0.000 1.075 67 A CA -0.920 51.094 52.037 -0.038 0.000 0.746 67 A CB 1.122 20.087 19.000 -0.058 0.000 1.277 67 A HN 0.920 nan 8.150 nan 0.000 0.425 68 Y N -1.021 119.386 120.300 0.179 0.000 2.609 68 Y HA 0.731 5.281 4.550 0.000 0.000 0.336 68 Y C -0.550 175.464 175.900 0.190 0.000 1.129 68 Y CA -1.435 56.790 58.100 0.208 0.000 1.040 68 Y CB 1.268 39.925 38.460 0.328 0.000 1.310 68 Y HN 1.021 nan 8.280 nan 0.000 0.460 69 V N -1.314 118.801 119.914 0.335 0.000 2.962 69 V HA 0.863 4.983 4.120 0.001 0.000 0.313 69 V C -3.018 173.074 176.094 -0.003 0.000 1.099 69 V CA -2.641 59.768 62.300 0.183 0.000 0.971 69 V CB 2.280 34.163 31.823 0.100 0.000 1.028 69 V HN 0.730 nan 8.190 nan 0.000 0.430 70 P HA 0.478 nan 4.420 nan 0.000 0.278 70 P C -0.024 177.052 177.300 -0.372 0.000 1.258 70 P CA 0.149 62.865 63.100 -0.640 0.000 0.811 70 P CB 1.694 32.601 31.700 -1.322 0.000 1.063 71 G N -0.114 108.473 108.800 -0.354 0.000 2.613 71 G HA2 0.430 4.390 3.960 0.001 0.000 0.303 71 G HA3 0.430 4.390 3.960 0.001 0.000 0.303 71 G C -2.037 172.581 174.900 -0.469 0.000 1.312 71 G CA -1.640 43.203 45.100 -0.427 0.000 1.036 71 G HN 0.202 nan 8.290 nan 0.000 0.513 72 P HA -0.049 nan 4.420 nan 0.000 0.219 72 P C 1.373 178.504 177.300 -0.280 0.000 1.146 72 P CA 1.124 63.996 63.100 -0.381 0.000 0.808 72 P CB 0.285 31.775 31.700 -0.350 0.000 0.779 73 Q N -1.178 118.470 119.800 -0.252 0.000 2.360 73 Q HA 0.011 4.351 4.340 0.001 0.000 0.202 73 Q C 0.134 176.049 176.000 -0.142 0.000 0.915 73 Q CA 0.215 55.914 55.803 -0.173 0.000 0.943 73 Q CB -0.011 28.644 28.738 -0.139 0.000 1.064 73 Q HN 0.282 nan 8.270 nan 0.000 0.511 74 D N 1.541 121.827 120.400 -0.190 0.000 2.934 74 D HA 0.185 4.825 4.640 0.001 0.000 0.237 74 D C -0.555 175.644 176.300 -0.169 0.000 1.158 74 D CA 0.195 54.120 54.000 -0.125 0.000 0.971 74 D CB 0.109 40.731 40.800 -0.297 0.000 1.123 74 D HN 0.146 nan 8.370 nan 0.000 0.467 75 A N 1.841 124.594 122.820 -0.112 0.000 2.380 75 A HA 0.661 4.982 4.320 0.001 0.000 0.315 75 A C -2.469 175.087 177.584 -0.045 0.000 1.101 75 A CA -1.410 50.547 52.037 -0.134 0.000 0.771 75 A CB 1.645 20.550 19.000 -0.159 0.000 1.287 75 A HN -0.017 nan 8.150 nan 0.000 0.436 76 P HA 0.093 nan 4.420 nan 0.000 0.272 76 P C 0.810 177.970 177.300 -0.233 0.000 1.223 76 P CA -0.236 62.764 63.100 -0.166 0.000 0.784 76 P CB 0.721 32.389 31.700 -0.052 0.000 0.923 77 I N 1.436 121.741 120.570 -0.441 0.000 2.248 77 I HA -0.187 3.983 4.170 0.001 0.000 0.248 77 I C 1.835 177.766 176.117 -0.309 0.000 1.107 77 I CA 1.327 62.351 61.300 -0.461 0.000 1.373 77 I CB -0.820 36.757 38.000 -0.705 0.000 1.055 77 I HN 0.381 nan 8.210 nan 0.000 0.418 78 W N 0.791 122.050 121.300 -0.067 0.000 2.421 78 W HA -0.106 4.555 4.660 0.001 0.000 0.270 78 W C 2.369 178.858 176.519 -0.050 0.000 1.233 78 W CA 0.731 58.055 57.345 -0.035 0.000 1.226 78 W CB -0.421 29.027 29.460 -0.021 0.000 1.121 78 W HN 0.163 nan 8.180 nan 0.000 0.579 79 E N -0.215 120.044 120.200 0.098 0.000 2.046 79 E HA -0.238 4.112 4.350 0.001 0.000 0.190 79 E C 1.836 178.319 176.600 -0.195 0.000 0.982 79 E CA 1.392 57.793 56.400 0.002 0.000 0.800 79 E CB -0.740 28.971 29.700 0.019 0.000 0.756 79 E HN 0.407 nan 8.360 nan 0.000 0.449 80 Y N 1.839 121.796 120.300 -0.572 0.000 2.097 80 Y HA -0.263 4.287 4.550 0.001 0.000 0.282 80 Y C 2.220 178.010 175.900 -0.184 0.000 1.152 80 Y CA 1.303 58.964 58.100 -0.733 0.000 1.136 80 Y CB -0.427 37.654 38.460 -0.632 0.000 0.975 80 Y HN -0.012 nan 8.280 nan 0.000 0.498 81 L N 0.930 122.066 121.223 -0.146 0.000 2.042 81 L HA -0.183 4.157 4.340 0.001 0.000 0.210 81 L C 2.748 179.569 176.870 -0.083 0.000 1.076 81 L CA 2.193 56.953 54.840 -0.134 0.000 0.749 81 L CB -0.792 41.340 42.059 0.121 0.000 0.893 81 L HN 0.299 nan 8.230 nan 0.000 0.432 82 R N -0.913 119.592 120.500 0.009 0.000 2.075 82 R HA -0.129 4.212 4.340 0.001 0.000 0.232 82 R C 2.077 178.373 176.300 -0.006 0.000 1.126 82 R CA 1.303 57.416 56.100 0.022 0.000 0.963 82 R CB -0.066 30.270 30.300 0.059 0.000 0.858 82 R HN 0.333 nan 8.270 nan 0.000 0.435 83 E N 0.102 120.313 120.200 0.018 0.000 2.208 83 E HA -0.103 4.247 4.350 0.001 0.000 0.193 83 E C 1.770 178.336 176.600 -0.057 0.000 0.988 83 E CA 1.094 57.566 56.400 0.120 0.000 0.828 83 E CB -0.089 29.811 29.700 0.333 0.000 0.763 83 E HN 0.458 nan 8.360 nan 0.000 0.478 84 A N 1.552 124.200 122.820 -0.287 0.000 1.872 84 A HA -0.003 4.317 4.320 0.001 0.000 0.214 84 A C 2.439 179.815 177.584 -0.347 0.000 1.187 84 A CA 1.755 53.386 52.037 -0.677 0.000 0.614 84 A CB -0.569 18.073 19.000 -0.596 0.000 0.826 84 A HN 0.253 nan 8.150 nan 0.000 0.442 85 A N 0.557 123.258 122.820 -0.198 0.000 1.908 85 A HA -0.237 4.083 4.320 0.001 0.000 0.218 85 A C 1.940 179.474 177.584 -0.083 0.000 1.181 85 A CA 1.972 53.943 52.037 -0.110 0.000 0.627 85 A CB -0.710 18.256 19.000 -0.056 0.000 0.818 85 A HN 0.555 nan 8.150 nan 0.000 0.445 86 N N -0.116 118.547 118.700 -0.062 0.000 2.043 86 N HA -0.134 4.606 4.740 0.001 0.000 0.193 86 N C 1.742 177.241 175.510 -0.019 0.000 1.037 86 N CA 1.603 54.641 53.050 -0.020 0.000 0.851 86 N CB -0.916 37.585 38.487 0.022 0.000 1.027 86 N HN 0.268 nan 8.380 nan 0.000 0.422 87 V N 1.644 121.523 119.914 -0.058 0.000 2.515 87 V HA -0.141 3.980 4.120 0.001 0.000 0.250 87 V C 1.565 177.660 176.094 0.001 0.000 1.058 87 V CA 1.611 63.900 62.300 -0.018 0.000 1.064 87 V CB -0.288 31.482 31.823 -0.088 0.000 0.675 87 V HN 0.289 nan 8.190 nan 0.000 0.461 88 E N -0.353 119.807 120.200 -0.067 0.000 2.347 88 E HA -0.091 4.259 4.350 0.001 0.000 0.196 88 E C 2.086 178.675 176.600 -0.018 0.000 1.008 88 E CA 0.702 57.082 56.400 -0.034 0.000 0.852 88 E CB -0.054 29.599 29.700 -0.080 0.000 0.783 88 E HN 0.571 nan 8.360 nan 0.000 0.505 89 L N 0.326 121.537 121.223 -0.020 0.000 2.017 89 L HA -0.151 4.189 4.340 0.001 0.000 0.208 89 L C 2.319 179.175 176.870 -0.024 0.000 1.073 89 L CA 1.124 55.951 54.840 -0.020 0.000 0.745 89 L CB -0.265 41.784 42.059 -0.016 0.000 0.894 89 L HN 0.173 nan 8.230 nan 0.000 0.432 90 V N -5.995 113.906 119.914 -0.022 0.000 3.660 90 V HA 0.093 4.213 4.120 0.001 0.000 0.276 90 V C 0.729 176.693 176.094 -0.217 0.000 1.317 90 V CA 0.170 62.414 62.300 -0.093 0.000 1.097 90 V CB -0.325 31.444 31.823 -0.090 0.000 0.863 90 V HN 0.329 nan 8.190 nan 0.000 0.438 91 H N 2.184 121.236 119.070 -0.030 0.000 2.348 91 H HA 0.347 4.904 4.556 0.001 0.000 0.232 91 H C -2.012 173.299 175.328 -0.029 0.000 1.419 91 H CA -1.259 54.765 56.048 -0.039 0.000 1.416 91 H CB 1.503 31.227 29.762 -0.063 0.000 1.510 91 H HN 0.311 nan 8.280 nan 0.000 0.507 92 P HA -0.125 nan 4.420 nan 0.000 0.236 92 P C 0.683 178.009 177.300 0.043 0.000 1.172 92 P CA 0.619 63.733 63.100 0.023 0.000 0.759 92 P CB 0.498 32.199 31.700 0.002 0.000 0.843 96 N N 2.949 121.345 118.700 -0.508 0.000 2.420 96 N HA 0.109 4.850 4.740 0.001 0.000 0.262 96 N C 0.516 175.931 175.510 -0.158 0.000 1.144 96 N CA 0.025 52.941 53.050 -0.223 0.000 0.952 96 N CB 1.320 39.861 38.487 0.090 0.000 1.081 96 N HN 0.452 nan 8.380 nan 0.000 0.480 97 V N 0.622 120.450 119.914 -0.143 0.000 3.514 97 V HA 0.209 4.329 4.120 0.001 0.000 0.301 97 V C 0.666 176.706 176.094 -0.091 0.000 1.346 97 V CA -0.350 61.851 62.300 -0.165 0.000 1.156 97 V CB -1.862 29.817 31.823 -0.240 0.000 1.029 97 V HN 0.746 nan 8.190 nan 0.000 0.428 98 H N 2.531 121.564 119.070 -0.063 0.000 3.145 98 H HA 0.179 4.735 4.556 0.000 0.000 0.288 98 H C 1.032 176.287 175.328 -0.122 0.000 0.969 98 H CA 1.230 57.236 56.048 -0.071 0.000 1.444 98 H CB -0.265 29.515 29.762 0.030 0.000 1.500 98 H HN 0.652 nan 8.280 nan 0.000 0.552 99 E N 1.416 121.285 120.200 -0.552 0.000 3.673 99 E HA -0.308 4.042 4.350 0.001 0.000 0.309 99 E C 0.193 176.634 176.600 -0.265 0.000 0.819 99 E CA 1.101 57.214 56.400 -0.479 0.000 1.111 99 E CB -1.337 28.025 29.700 -0.565 0.000 1.561 99 E HN 0.676 nan 8.360 nan 0.000 0.450 100 T N -1.600 112.823 114.554 -0.218 0.000 2.565 100 T HA 0.773 5.124 4.350 0.001 0.000 0.266 100 T C -1.619 173.010 174.700 -0.118 0.000 0.905 100 T CA -0.188 61.822 62.100 -0.150 0.000 1.122 100 T CB 1.231 69.971 68.868 -0.213 0.000 1.437 100 T HN 0.258 nan 8.240 nan 0.000 0.506 101 F N -0.830 118.945 119.950 -0.291 0.000 2.741 101 F HA 0.806 5.333 4.527 0.000 0.000 0.313 101 F C -0.834 174.734 175.800 -0.386 0.000 1.153 101 F CA -0.709 57.064 58.000 -0.378 0.000 0.931 101 F CB 1.573 40.306 39.000 -0.447 0.000 1.335 101 F HN 0.669 nan 8.300 nan 0.000 0.460 102 T N 0.472 114.787 114.554 -0.398 0.000 2.821 102 T HA 0.655 5.005 4.350 0.001 0.000 0.306 102 T C -2.149 172.331 174.700 -0.366 0.000 1.313 102 T CA -0.645 61.218 62.100 -0.395 0.000 1.012 102 T CB 1.048 69.755 68.868 -0.268 0.000 1.298 102 T HN 0.560 nan 8.240 nan 0.000 0.502 103 F N 1.749 121.701 119.950 0.003 0.000 2.469 103 F HA 0.718 5.246 4.527 0.000 0.000 0.332 103 F C -0.378 175.562 175.800 0.233 0.000 1.103 103 F CA -0.715 57.307 58.000 0.036 0.000 0.979 103 F CB 1.313 40.324 39.000 0.019 0.000 1.137 103 F HN 0.399 nan 8.300 nan 0.000 0.463 104 W N 2.016 123.499 121.300 0.305 0.000 2.647 104 W HA 0.530 5.190 4.660 0.000 0.000 0.353 104 W C -0.045 176.625 176.519 0.252 0.000 1.080 104 W CA -1.836 55.653 57.345 0.239 0.000 1.208 104 W CB 1.012 30.612 29.460 0.232 0.000 1.396 104 W HN 0.328 nan 8.180 nan 0.000 0.573 105 R N 0.819 121.560 120.500 0.402 0.000 2.489 105 R HA 0.412 4.752 4.340 0.001 0.000 0.287 105 R C 0.747 177.219 176.300 0.286 0.000 1.053 105 R CA 1.717 57.968 56.100 0.252 0.000 1.036 105 R CB 0.028 30.417 30.300 0.149 0.000 0.966 105 R HN 0.781 nan 8.270 nan 0.000 0.432 106 G N 4.625 113.492 108.800 0.113 0.000 4.316 106 G HA2 -0.031 3.929 3.960 0.001 0.000 0.196 106 G HA3 -0.031 3.929 3.960 0.001 0.000 0.196 106 G C -2.287 172.492 174.900 -0.203 0.000 1.059 106 G CA -0.340 44.709 45.100 -0.085 0.000 0.917 106 G HN 0.630 nan 8.290 nan 0.000 0.309 107 P HA 0.708 nan 4.420 nan 0.000 0.283 107 P C -1.884 175.248 177.300 -0.280 0.000 1.271 107 P CA -0.381 62.679 63.100 -0.066 0.000 0.841 107 P CB 1.586 33.363 31.700 0.128 0.000 1.122 108 Y N -0.240 120.248 120.300 0.314 0.000 2.421 108 Y HA 0.363 4.914 4.550 0.000 0.000 0.339 108 Y C -0.171 175.823 175.900 0.157 0.000 0.996 108 Y CA -1.160 57.073 58.100 0.221 0.000 1.046 108 Y CB 2.218 40.785 38.460 0.178 0.000 1.226 108 Y HN 0.127 nan 8.280 nan 0.000 0.445 109 L N 4.816 126.149 121.223 0.183 0.000 2.259 109 L HA 0.576 4.917 4.340 0.001 0.000 0.288 109 L C -1.117 175.637 176.870 -0.193 0.000 1.051 109 L CA -0.540 54.212 54.840 -0.147 0.000 0.824 109 L CB 0.344 42.303 42.059 -0.167 0.000 1.206 109 L HN 0.429 nan 8.230 nan 0.000 0.429 110 V N 5.416 125.118 119.914 -0.353 0.000 2.407 110 V HA 0.891 5.011 4.120 0.001 0.000 0.278 110 V C 0.419 176.323 176.094 -0.317 0.000 1.037 110 V CA 0.042 62.085 62.300 -0.429 0.000 0.900 110 V CB 0.583 31.897 31.823 -0.847 0.000 0.983 110 V HN 0.992 nan 8.190 nan 0.000 0.459 111 A N 3.583 126.256 122.820 -0.244 0.000 2.594 111 A HA 1.041 5.361 4.320 0.001 0.000 0.291 111 A C -0.232 177.109 177.584 -0.406 0.000 1.105 111 A CA -0.103 51.758 52.037 -0.294 0.000 0.694 111 A CB 2.145 20.951 19.000 -0.324 0.000 1.291 111 A HN 1.320 nan 8.150 nan 0.000 0.410 112 G N -1.514 107.034 108.800 -0.419 0.000 2.608 112 G HA2 0.630 4.591 3.960 0.001 0.000 0.291 112 G HA3 0.630 4.591 3.960 0.001 0.000 0.291 112 G C -2.055 172.680 174.900 -0.275 0.000 1.425 112 G CA -0.287 44.551 45.100 -0.436 0.000 0.787 112 G HN 1.440 nan 8.290 nan 0.000 0.484 113 V N 0.758 120.628 119.914 -0.073 0.000 2.509 113 V HA 0.667 4.787 4.120 0.001 0.000 0.289 113 V C 0.804 177.094 176.094 0.326 0.000 1.026 113 V CA 0.042 62.413 62.300 0.117 0.000 0.872 113 V CB 0.979 32.862 31.823 0.100 0.000 1.017 113 V HN 1.217 nan 8.190 nan 0.000 0.436 114 G N 2.294 111.345 108.800 0.418 0.000 2.510 114 G HA2 0.754 4.715 3.960 0.001 0.000 0.280 114 G HA3 0.754 4.715 3.960 0.001 0.000 0.280 114 G C 0.449 175.418 174.900 0.114 0.000 1.386 114 G CA 0.217 45.385 45.100 0.112 0.000 1.047 114 G HN 1.672 nan 8.290 nan 0.000 0.527 115 G N -1.288 107.471 108.800 -0.069 0.000 2.750 115 G HA2 -0.143 3.817 3.960 0.001 0.000 0.228 115 G HA3 -0.143 3.817 3.960 0.001 0.000 0.228 115 G C -0.040 174.839 174.900 -0.035 0.000 1.367 115 G CA 0.248 45.284 45.100 -0.106 0.000 0.871 115 G HN 0.846 nan 8.290 nan 0.000 0.560 116 E N -0.423 119.718 120.200 -0.098 0.000 2.194 116 E HA 0.433 4.783 4.350 0.001 0.000 0.284 116 E C 0.215 176.831 176.600 0.027 0.000 1.035 116 E CA -0.632 55.751 56.400 -0.029 0.000 0.836 116 E CB 0.276 29.927 29.700 -0.083 0.000 1.070 116 E HN 0.410 nan 8.360 nan 0.000 0.401 117 I N 4.519 125.120 120.570 0.052 0.000 2.281 117 I HA 0.209 4.379 4.170 0.001 0.000 0.293 117 I C 0.376 176.498 176.117 0.009 0.000 1.085 117 I CA -0.293 61.028 61.300 0.034 0.000 1.257 117 I CB 0.908 38.888 38.000 -0.034 0.000 1.430 117 I HN 0.494 nan 8.210 nan 0.000 0.489 118 A N 4.754 127.579 122.820 0.007 0.000 2.302 118 A HA 0.265 4.585 4.320 0.001 0.000 0.285 118 A C 0.852 178.453 177.584 0.029 0.000 1.105 118 A CA -0.560 51.483 52.037 0.011 0.000 0.816 118 A CB 0.464 19.464 19.000 -0.000 0.000 1.067 118 A HN 0.699 nan 8.150 nan 0.000 0.489 119 D N 0.297 120.720 120.400 0.039 0.000 2.123 119 D HA -0.049 4.591 4.640 0.001 0.000 0.196 119 D C 0.780 177.128 176.300 0.080 0.000 0.992 119 D CA 1.727 55.760 54.000 0.055 0.000 0.833 119 D CB 0.299 41.128 40.800 0.048 0.000 0.954 119 D HN 0.740 nan 8.370 nan 0.000 0.455 120 E N -1.890 118.355 120.200 0.076 0.000 2.359 120 E HA 0.508 4.858 4.350 0.001 0.000 0.223 120 E C -0.038 176.619 176.600 0.094 0.000 0.877 120 E CA -0.457 56.010 56.400 0.112 0.000 0.887 120 E CB 2.160 31.914 29.700 0.090 0.000 1.890 120 E HN 0.112 nan 8.360 nan 0.000 0.419 121 G N 0.480 109.344 108.800 0.108 0.000 2.582 121 G HA2 -0.130 3.831 3.960 0.001 0.000 0.222 121 G HA3 -0.130 3.831 3.960 0.001 0.000 0.222 121 G C -1.098 173.871 174.900 0.116 0.000 1.311 121 G CA -0.668 44.481 45.100 0.083 0.000 0.915 121 G HN 0.278 nan 8.290 nan 0.000 0.528 122 E N 0.889 121.133 120.200 0.073 0.000 2.204 122 E HA 0.538 4.888 4.350 0.001 0.000 0.276 122 E C -2.113 174.504 176.600 0.028 0.000 0.974 122 E CA -1.447 55.002 56.400 0.081 0.000 0.815 122 E CB 1.374 31.110 29.700 0.059 0.000 1.119 122 E HN 0.263 nan 8.360 nan 0.000 0.393 123 P HA 0.124 nan 4.420 nan 0.000 0.272 123 P C -0.603 176.653 177.300 -0.074 0.000 1.223 123 P CA 0.109 63.181 63.100 -0.046 0.000 0.784 123 P CB 0.607 32.325 31.700 0.030 0.000 0.923 124 E N 0.925 121.006 120.200 -0.199 0.000 2.321 124 E HA 0.232 4.582 4.350 0.001 0.000 0.278 124 E C -0.745 175.699 176.600 -0.260 0.000 0.902 124 E CA -0.292 56.021 56.400 -0.144 0.000 0.758 124 E CB 1.214 30.837 29.700 -0.129 0.000 1.213 124 E HN 0.357 nan 8.360 nan 0.000 0.426 125 E N 2.268 122.378 120.200 -0.151 0.000 2.676 125 E HA 0.118 4.469 4.350 0.001 0.000 0.225 125 E C -0.013 176.319 176.600 -0.446 0.000 0.944 125 E CA 0.147 56.344 56.400 -0.339 0.000 1.156 125 E CB 0.534 29.993 29.700 -0.401 0.000 1.117 125 E HN 0.562 nan 8.360 nan 0.000 0.523 126 H N 0.546 119.556 119.070 -0.101 0.000 2.393 126 H HA 0.161 4.717 4.556 0.000 0.000 0.301 126 H C 1.420 176.715 175.328 -0.055 0.000 1.019 126 H CA 0.714 56.733 56.048 -0.048 0.000 1.311 126 H CB 0.437 30.202 29.762 0.006 0.000 1.475 126 H HN -0.012 nan 8.280 nan 0.000 0.572 127 E N 0.252 120.485 120.200 0.056 0.000 2.299 127 E HA 0.332 4.683 4.350 0.001 0.000 0.193 127 E C 0.291 176.855 176.600 -0.059 0.000 0.998 127 E CA 0.556 56.956 56.400 0.000 0.000 0.851 127 E CB 0.688 30.386 29.700 -0.003 0.000 0.795 127 E HN 0.357 nan 8.360 nan 0.000 0.492 128 A N 0.260 123.017 122.820 -0.106 0.000 2.511 128 A HA 0.547 4.867 4.320 0.001 0.000 0.293 128 A C -1.849 175.582 177.584 -0.255 0.000 1.098 128 A CA -0.816 51.121 52.037 -0.167 0.000 0.643 128 A CB 0.756 19.666 19.000 -0.151 0.000 1.302 128 A HN 0.047 nan 8.150 nan 0.000 0.446 129 L N 1.004 122.036 121.223 -0.318 0.000 2.294 129 L HA 0.718 5.059 4.340 0.001 0.000 0.283 129 L C 0.047 176.601 176.870 -0.527 0.000 1.015 129 L CA -0.311 54.248 54.840 -0.468 0.000 0.831 129 L CB 1.336 43.148 42.059 -0.412 0.000 1.217 129 L HN 0.767 nan 8.230 nan 0.000 0.420 130 R N 3.292 123.360 120.500 -0.721 0.000 2.533 130 R HA 0.544 4.885 4.340 0.001 0.000 0.288 130 R C -2.020 173.876 176.300 -0.674 0.000 1.039 130 R CA -0.557 55.230 56.100 -0.520 0.000 0.909 130 R CB 1.844 31.980 30.300 -0.273 0.000 1.195 130 R HN 0.407 nan 8.270 nan 0.000 0.438 131 Y N 3.767 124.002 120.300 -0.108 0.000 2.442 131 Y HA 0.463 5.013 4.550 0.001 0.000 0.344 131 Y C -2.116 173.680 175.900 -0.173 0.000 0.976 131 Y CA -2.431 55.571 58.100 -0.163 0.000 1.040 131 Y CB 2.073 40.421 38.460 -0.186 0.000 1.228 131 Y HN 0.448 nan 8.280 nan 0.000 0.451 132 P HA 0.098 nan 4.420 nan 0.000 0.274 132 P C 0.222 177.434 177.300 -0.147 0.000 1.231 132 P CA 0.134 63.187 63.100 -0.078 0.000 0.790 132 P CB 1.632 33.332 31.700 -0.001 0.000 0.951 133 A N 4.548 127.368 122.820 0.000 0.000 1.915 133 A HA -0.200 4.120 4.320 0.001 0.000 0.220 133 A C 2.031 179.649 177.584 0.057 0.000 1.198 133 A CA 2.167 54.224 52.037 0.032 0.000 0.647 133 A CB -2.053 17.005 19.000 0.096 0.000 0.825 133 A HN 0.849 nan 8.150 nan 0.000 0.456 134 W N -0.160 121.189 121.300 0.082 0.000 2.364 134 W HA -0.106 4.555 4.660 0.000 0.000 0.281 134 W C 1.347 177.936 176.519 0.117 0.000 1.219 134 W CA 1.422 58.826 57.345 0.099 0.000 1.220 134 W CB -1.194 28.310 29.460 0.073 0.000 1.127 134 W HN 0.155 nan 8.180 nan 0.000 0.556 135 V N 2.272 121.717 119.914 -0.782 0.000 2.379 135 V HA -0.204 3.917 4.120 0.001 0.000 0.245 135 V C 3.065 178.996 176.094 -0.273 0.000 1.044 135 V CA 2.431 64.279 62.300 -0.754 0.000 1.036 135 V CB -1.243 30.038 31.823 -0.903 0.000 0.664 135 V HN 0.254 nan 8.190 nan 0.000 0.453 136 A N -0.124 122.572 122.820 -0.206 0.000 1.902 136 A HA -0.275 4.046 4.320 0.001 0.000 0.217 136 A C 2.277 179.838 177.584 -0.037 0.000 1.181 136 A CA 2.029 53.987 52.037 -0.131 0.000 0.623 136 A CB -0.485 18.463 19.000 -0.087 0.000 0.818 136 A HN 0.652 nan 8.150 nan 0.000 0.443 137 E N -1.740 118.501 120.200 0.068 0.000 2.072 137 E HA -0.243 4.108 4.350 0.001 0.000 0.191 137 E C 1.839 178.542 176.600 0.171 0.000 0.985 137 E CA 1.317 57.814 56.400 0.162 0.000 0.801 137 E CB -0.362 29.492 29.700 0.257 0.000 0.750 137 E HN 0.681 nan 8.360 nan 0.000 0.452 138 Y N 1.263 121.615 120.300 0.088 0.000 2.224 138 Y HA -0.176 4.374 4.550 0.000 0.000 0.289 138 Y C 2.186 178.087 175.900 0.001 0.000 1.146 138 Y CA 1.614 59.774 58.100 0.100 0.000 1.182 138 Y CB 0.116 38.669 38.460 0.156 0.000 0.983 138 Y HN -0.012 nan 8.280 nan 0.000 0.524 139 R N 0.187 120.679 120.500 -0.013 0.000 2.075 139 R HA -0.081 4.259 4.340 0.001 0.000 0.232 139 R C 2.230 178.390 176.300 -0.234 0.000 1.126 139 R CA 1.474 57.483 56.100 -0.152 0.000 0.963 139 R CB -1.212 28.945 30.300 -0.239 0.000 0.858 139 R HN 0.422 nan 8.270 nan 0.000 0.435 140 L N 1.461 122.540 121.223 -0.240 0.000 2.376 140 L HA -0.051 4.289 4.340 0.001 0.000 0.219 140 L C 2.276 178.987 176.870 -0.265 0.000 1.133 140 L CA 0.947 55.554 54.840 -0.389 0.000 0.816 140 L CB -0.399 41.342 42.059 -0.531 0.000 0.933 140 L HN 0.222 nan 8.230 nan 0.000 0.449 141 K N 0.860 121.218 120.400 -0.071 0.000 2.283 141 K HA -0.052 4.268 4.320 0.001 0.000 0.202 141 K C 1.996 178.589 176.600 -0.011 0.000 1.048 141 K CA 1.093 57.429 56.287 0.082 0.000 0.948 141 K CB -0.255 32.343 32.500 0.164 0.000 0.742 141 K HN 0.137 nan 8.250 nan 0.000 0.458 142 A N 1.896 124.624 122.820 -0.153 0.000 2.019 142 A HA -0.044 4.277 4.320 0.001 0.000 0.219 142 A C 2.088 179.571 177.584 -0.168 0.000 1.164 142 A CA 1.038 52.991 52.037 -0.140 0.000 0.644 142 A CB -0.604 18.300 19.000 -0.160 0.000 0.805 142 A HN 0.342 nan 8.150 nan 0.000 0.449 143 L N -2.670 118.392 121.223 -0.268 0.000 2.275 143 L HA -0.159 4.182 4.340 0.001 0.000 0.215 143 L C 2.238 179.030 176.870 -0.130 0.000 1.119 143 L CA 0.630 55.281 54.840 -0.314 0.000 0.790 143 L CB -0.516 41.299 42.059 -0.406 0.000 0.919 143 L HN 0.614 nan 8.230 nan 0.000 0.443 144 W N 0.655 121.989 121.300 0.057 0.000 2.468 144 W HA -0.122 4.538 4.660 0.000 0.000 0.262 144 W C 2.316 178.846 176.519 0.019 0.000 1.241 144 W CA 0.106 57.480 57.345 0.049 0.000 1.232 144 W CB 0.006 29.482 29.460 0.026 0.000 1.124 144 W HN 0.143 nan 8.180 nan 0.000 0.597 145 E N 0.325 120.634 120.200 0.181 0.000 2.285 145 E HA -0.032 4.318 4.350 0.001 0.000 0.194 145 E C 0.615 177.278 176.600 0.105 0.000 0.997 145 E CA 0.648 57.115 56.400 0.112 0.000 0.845 145 E CB -0.251 29.478 29.700 0.049 0.000 0.782 145 E HN 0.282 nan 8.360 nan 0.000 0.491 146 L N 2.766 124.042 121.223 0.087 0.000 2.260 146 L HA 0.187 4.527 4.340 0.001 0.000 0.289 146 L C 0.243 177.289 176.870 0.294 0.000 1.057 146 L CA -0.450 54.498 54.840 0.180 0.000 0.811 146 L CB 0.504 42.583 42.059 0.033 0.000 1.184 146 L HN -0.313 nan 8.230 nan 0.000 0.429 147 K N 2.943 123.502 120.400 0.265 0.000 2.172 147 K HA 0.177 4.497 4.320 0.001 0.000 0.276 147 K C 0.004 176.545 176.600 -0.099 0.000 1.013 147 K CA -0.465 55.890 56.287 0.114 0.000 0.913 147 K CB 0.895 33.420 32.500 0.041 0.000 1.055 147 K HN 0.524 nan 8.250 nan 0.000 0.461 148 D N 1.279 121.650 120.400 -0.048 0.000 2.772 148 D HA -0.231 4.410 4.640 0.001 0.000 0.233 148 D C -0.823 175.335 176.300 -0.236 0.000 1.143 148 D CA 1.098 55.009 54.000 -0.148 0.000 0.700 148 D CB -1.754 38.915 40.800 -0.218 0.000 1.076 148 D HN 0.467 nan 8.370 nan 0.000 0.430 149 Y N -0.668 119.665 120.300 0.055 0.000 2.352 149 Y HA 0.444 4.995 4.550 0.000 0.000 0.339 149 Y C -1.777 174.147 175.900 0.041 0.000 0.992 149 Y CA -2.247 55.888 58.100 0.058 0.000 1.100 149 Y CB 1.417 39.975 38.460 0.163 0.000 1.192 149 Y HN -0.257 nan 8.280 nan 0.000 0.458 150 P HA 0.134 nan 4.420 nan 0.000 0.271 150 P C -1.076 176.327 177.300 0.171 0.000 1.216 150 P CA -0.346 62.837 63.100 0.138 0.000 0.771 150 P CB 0.641 32.421 31.700 0.133 0.000 0.864 151 K N 2.615 123.038 120.400 0.038 0.000 2.123 151 K HA 0.597 4.918 4.320 0.001 0.000 0.259 151 K C -0.295 176.203 176.600 -0.170 0.000 0.960 151 K CA -0.594 55.639 56.287 -0.090 0.000 0.872 151 K CB 1.445 33.770 32.500 -0.291 0.000 1.079 151 K HN 0.387 nan 8.250 nan 0.000 0.440 152 I N 3.474 123.962 120.570 -0.137 0.000 2.439 152 I HA 0.304 4.474 4.170 0.001 0.000 0.285 152 I C -1.050 175.039 176.117 -0.046 0.000 1.021 152 I CA -0.754 60.451 61.300 -0.158 0.000 1.091 152 I CB 0.780 38.654 38.000 -0.209 0.000 1.242 152 I HN 0.330 nan 8.210 nan 0.000 0.439 153 F N 6.264 126.022 119.950 -0.319 0.000 2.450 153 F HA 0.562 5.089 4.527 0.000 0.000 0.332 153 F C -0.199 175.273 175.800 -0.547 0.000 1.093 153 F CA -1.395 56.289 58.000 -0.527 0.000 1.003 153 F CB 1.660 40.258 39.000 -0.670 0.000 1.151 153 F HN 0.148 nan 8.300 nan 0.000 0.474 154 L N 3.775 124.717 121.223 -0.468 0.000 2.349 154 L HA 0.535 4.876 4.340 0.001 0.000 0.278 154 L C -1.029 175.614 176.870 -0.377 0.000 0.996 154 L CA -0.150 54.503 54.840 -0.310 0.000 0.825 154 L CB 1.251 43.216 42.059 -0.156 0.000 1.243 154 L HN 0.372 nan 8.230 nan 0.000 0.412 155 F N 1.103 121.058 119.950 0.008 0.000 2.603 155 F HA 0.357 4.885 4.527 0.001 0.000 0.317 155 F C 1.039 176.851 175.800 0.021 0.000 1.066 155 F CA -0.714 57.295 58.000 0.015 0.000 0.941 155 F CB 1.801 40.809 39.000 0.013 0.000 1.291 155 F HN 0.536 nan 8.300 nan 0.000 0.472 156 H N 0.347 119.539 119.070 0.204 0.000 2.370 156 H HA 0.104 4.660 4.556 0.000 0.000 0.304 156 H C 0.502 175.869 175.328 0.066 0.000 1.055 156 H CA 1.236 57.334 56.048 0.083 0.000 1.373 156 H CB 0.439 30.214 29.762 0.021 0.000 1.423 156 H HN 0.562 nan 8.280 nan 0.000 0.533 160 Y N 2.514 122.746 120.300 -0.114 0.000 2.526 160 Y HA 0.426 4.976 4.550 0.000 0.000 0.330 160 Y C -0.246 175.639 175.900 -0.025 0.000 1.156 160 Y CA 0.818 58.803 58.100 -0.192 0.000 1.419 160 Y CB 0.297 38.382 38.460 -0.625 0.000 1.250 160 Y HN 0.526 nan 8.280 nan 0.000 0.540 161 H N 6.616 125.197 119.070 -0.816 0.000 3.188 161 H HA 0.189 4.745 4.556 0.001 0.000 0.325 161 H C -0.060 174.924 175.328 -0.574 0.000 1.033 161 H CA -0.694 55.002 56.048 -0.587 0.000 1.443 161 H CB 1.414 31.035 29.762 -0.235 0.000 1.968 161 H HN 0.911 nan 8.280 nan 0.000 0.449 162 K N 2.074 122.069 120.400 -0.674 0.000 2.218 162 K HA -0.121 4.200 4.320 0.001 0.000 0.205 162 K C 1.648 178.204 176.600 -0.073 0.000 1.046 162 K CA 1.509 57.599 56.287 -0.327 0.000 0.933 162 K CB 0.234 32.593 32.500 -0.236 0.000 0.728 162 K HN 0.630 nan 8.250 nan 0.000 0.454 163 G N 0.929 109.845 108.800 0.194 0.000 2.417 163 G HA2 -0.106 3.854 3.960 0.001 0.000 0.212 163 G HA3 -0.106 3.854 3.960 0.001 0.000 0.212 163 G C 1.468 176.431 174.900 0.104 0.000 1.187 163 G CA 0.034 45.274 45.100 0.234 0.000 0.804 163 G HN 0.049 nan 8.290 nan 0.000 0.534 164 L N -0.624 120.649 121.223 0.083 0.000 2.127 164 L HA 0.214 4.554 4.340 0.001 0.000 0.203 164 L C 0.551 177.392 176.870 -0.047 0.000 1.080 164 L CA 0.593 55.390 54.840 -0.072 0.000 0.768 164 L CB 0.132 42.079 42.059 -0.186 0.000 0.924 164 L HN 0.207 nan 8.230 nan 0.000 0.444 165 N N -0.611 118.059 118.700 -0.050 0.000 2.976 165 N HA -0.011 4.729 4.740 0.001 0.000 0.249 165 N C 0.045 175.503 175.510 -0.087 0.000 1.258 165 N CA -0.118 52.902 53.050 -0.050 0.000 0.864 165 N CB 0.977 39.445 38.487 -0.033 0.000 1.551 165 N HN -0.043 nan 8.380 nan 0.000 0.607 166 E N 1.411 121.577 120.200 -0.057 0.000 2.331 166 E HA -0.079 4.271 4.350 0.001 0.000 0.199 166 E C 0.232 176.957 176.600 0.209 0.000 1.008 166 E CA 1.699 58.108 56.400 0.014 0.000 0.843 166 E CB 0.339 30.073 29.700 0.058 0.000 0.761 166 E HN 0.489 nan 8.360 nan 0.000 0.507 167 Q N -0.234 119.641 119.800 0.126 0.000 2.188 167 Q HA 0.287 4.628 4.340 0.001 0.000 0.212 167 Q C 0.326 176.393 176.000 0.112 0.000 0.846 167 Q CA 0.444 56.328 55.803 0.135 0.000 0.989 167 Q CB 0.783 29.568 28.738 0.079 0.000 1.114 167 Q HN 0.217 nan 8.270 nan 0.000 0.488 168 G N 0.766 109.637 108.800 0.117 0.000 2.616 168 G HA2 0.189 4.150 3.960 0.001 0.000 0.268 168 G HA3 0.189 4.150 3.960 0.001 0.000 0.268 168 G C -0.379 174.552 174.900 0.052 0.000 1.213 168 G CA -0.315 44.824 45.100 0.064 0.000 0.926 168 G HN 0.156 nan 8.290 nan 0.000 0.523 169 S N -1.303 114.409 115.700 0.021 0.000 2.523 169 S HA 0.142 4.612 4.470 0.001 0.000 0.275 169 S C 1.107 175.706 174.600 -0.001 0.000 1.281 169 S CA -0.576 57.634 58.200 0.016 0.000 1.050 169 S CB 0.248 63.450 63.200 0.004 0.000 0.937 169 S HN 0.573 nan 8.310 nan 0.000 0.492 170 H N 3.350 122.460 119.070 0.067 0.000 2.436 170 H HA 0.010 4.566 4.556 0.001 0.000 0.294 170 H C 1.528 176.911 175.328 0.091 0.000 1.048 170 H CA 1.307 57.389 56.048 0.057 0.000 1.353 170 H CB 0.216 29.933 29.762 -0.074 0.000 1.414 170 H HN 0.658 nan 8.280 nan 0.000 0.536 171 E N 0.469 120.766 120.200 0.163 0.000 2.072 171 E HA -0.092 4.258 4.350 0.001 0.000 0.191 171 E C 2.463 179.140 176.600 0.128 0.000 0.985 171 E CA 0.593 57.078 56.400 0.142 0.000 0.801 171 E CB -0.072 29.680 29.700 0.087 0.000 0.750 171 E HN 0.080 nan 8.360 nan 0.000 0.452 172 V N 0.694 120.616 119.914 0.014 0.000 2.343 172 V HA -0.266 3.854 4.120 0.001 0.000 0.247 172 V C 2.193 178.306 176.094 0.031 0.000 1.051 172 V CA 1.738 63.966 62.300 -0.120 0.000 1.036 172 V CB -0.795 30.867 31.823 -0.267 0.000 0.654 172 V HN 0.358 nan 8.190 nan 0.000 0.451 173 A N -0.915 121.971 122.820 0.110 0.000 1.908 173 A HA -0.306 4.014 4.320 0.001 0.000 0.218 173 A C 2.252 179.968 177.584 0.220 0.000 1.181 173 A CA 2.050 54.193 52.037 0.176 0.000 0.627 173 A CB -0.915 18.212 19.000 0.212 0.000 0.818 173 A HN 0.712 nan 8.150 nan 0.000 0.445 174 H N -0.117 119.039 119.070 0.144 0.000 2.387 174 H HA -0.039 4.517 4.556 0.001 0.000 0.299 174 H C 1.857 177.302 175.328 0.194 0.000 1.090 174 H CA 1.724 57.866 56.048 0.156 0.000 1.332 174 H CB -0.047 29.797 29.762 0.137 0.000 1.386 174 H HN 0.448 nan 8.280 nan 0.000 0.516 175 L N 0.241 121.573 121.223 0.182 0.000 2.093 175 L HA -0.150 4.190 4.340 0.001 0.000 0.208 175 L C 2.748 179.827 176.870 0.349 0.000 1.085 175 L CA 0.757 55.749 54.840 0.252 0.000 0.755 175 L CB -0.274 41.935 42.059 0.251 0.000 0.904 175 L HN 0.246 nan 8.230 nan 0.000 0.435 176 I N -0.133 120.623 120.570 0.310 0.000 2.252 176 I HA -0.273 3.898 4.170 0.001 0.000 0.245 176 I C 2.462 178.695 176.117 0.193 0.000 1.102 176 I CA 1.391 62.873 61.300 0.303 0.000 1.385 176 I CB -0.279 37.880 38.000 0.265 0.000 1.064 176 I HN 0.222 nan 8.210 nan 0.000 0.414 177 K N 0.166 120.649 120.400 0.137 0.000 2.148 177 K HA -0.099 4.221 4.320 0.001 0.000 0.204 177 K C 2.070 178.707 176.600 0.060 0.000 1.050 177 K CA 1.624 57.964 56.287 0.089 0.000 0.942 177 K CB -0.163 32.382 32.500 0.075 0.000 0.724 177 K HN 0.315 nan 8.250 nan 0.000 0.446 178 T N -0.042 114.528 114.554 0.027 0.000 2.770 178 T HA -0.076 4.274 4.350 0.001 0.000 0.263 178 T C 1.533 176.344 174.700 0.184 0.000 1.039 178 T CA 0.904 63.037 62.100 0.054 0.000 1.142 178 T CB -0.137 68.732 68.868 0.001 0.000 0.868 178 T HN 0.272 nan 8.240 nan 0.000 0.435 179 H N 1.212 120.428 119.070 0.244 0.000 2.535 179 H HA 0.170 4.726 4.556 0.001 0.000 0.273 179 H C 0.561 175.900 175.328 0.018 0.000 0.983 179 H CA 0.234 56.349 56.048 0.112 0.000 1.238 179 H CB 0.026 29.855 29.762 0.112 0.000 1.412 179 H HN 0.281 nan 8.280 nan 0.000 0.562 180 N N 1.112 119.882 118.700 0.116 0.000 2.705 180 N HA -0.120 4.620 4.740 0.001 0.000 0.255 180 N C -2.483 172.989 175.510 -0.063 0.000 1.008 180 N CA 0.326 53.404 53.050 0.046 0.000 0.742 180 N CB -0.799 37.737 38.487 0.081 0.000 0.906 180 N HN 0.425 nan 8.380 nan 0.000 0.541 181 P HA -0.010 nan 4.420 nan 0.000 0.272 181 P C 1.243 178.450 177.300 -0.154 0.000 1.230 181 P CA -0.479 62.373 63.100 -0.414 0.000 0.788 181 P CB 0.908 32.027 31.700 -0.968 0.000 0.949 182 L N 2.068 123.240 121.223 -0.086 0.000 2.072 182 L HA 0.101 4.441 4.340 0.001 0.000 0.205 182 L C 0.719 177.649 176.870 0.100 0.000 1.079 182 L CA 1.726 56.594 54.840 0.046 0.000 0.752 182 L CB -0.477 41.653 42.059 0.118 0.000 0.906 182 L HN 0.381 nan 8.230 nan 0.000 0.436 183 L N -0.694 120.541 121.223 0.019 0.000 2.422 183 L HA 0.661 5.002 4.340 0.001 0.000 0.264 183 L C -1.498 175.321 176.870 -0.085 0.000 0.984 183 L CA -0.557 54.301 54.840 0.030 0.000 0.819 183 L CB 2.141 44.221 42.059 0.036 0.000 1.330 183 L HN -0.303 nan 8.230 nan 0.000 0.410 184 V N 5.672 125.536 119.914 -0.084 0.000 2.525 184 V HA 0.490 4.610 4.120 0.001 0.000 0.299 184 V C -0.438 175.601 176.094 -0.093 0.000 1.034 184 V CA -0.441 61.836 62.300 -0.039 0.000 0.863 184 V CB 1.637 33.514 31.823 0.090 0.000 0.999 184 V HN 0.671 nan 8.190 nan 0.000 0.423 185 L N 5.806 126.979 121.223 -0.083 0.000 2.307 185 L HA 0.830 5.171 4.340 0.001 0.000 0.284 185 L C -0.347 176.513 176.870 -0.016 0.000 1.023 185 L CA -0.702 54.084 54.840 -0.090 0.000 0.810 185 L CB 1.938 43.949 42.059 -0.080 0.000 1.231 185 L HN 0.633 nan 8.230 nan 0.000 0.423 186 V N 0.391 120.286 119.914 -0.031 0.000 3.040 186 V HA 0.865 4.985 4.120 0.001 0.000 0.312 186 V C -0.013 176.024 176.094 -0.095 0.000 1.115 186 V CA -0.984 61.305 62.300 -0.018 0.000 0.998 186 V CB 1.666 33.491 31.823 0.003 0.000 1.042 186 V HN 0.778 nan 8.190 nan 0.000 0.433 187 A N 0.926 123.628 122.820 -0.196 0.000 2.407 187 A HA 0.895 5.215 4.320 0.001 0.000 0.248 187 A C 0.663 178.127 177.584 -0.200 0.000 1.082 187 A CA 0.501 52.384 52.037 -0.257 0.000 0.785 187 A CB 0.063 18.700 19.000 -0.605 0.000 1.020 187 A HN 2.683 nan 8.150 nan 0.000 0.489 188 G N 0.697 109.420 108.800 -0.127 0.000 2.358 188 G HA2 0.423 4.384 3.960 0.001 0.000 0.301 188 G HA3 0.423 4.384 3.960 0.001 0.000 0.301 188 G C -1.375 173.492 174.900 -0.055 0.000 1.539 188 G CA -1.020 44.027 45.100 -0.088 0.000 0.893 188 G HN 0.724 nan 8.290 nan 0.000 0.636 189 K N -0.158 120.218 120.400 -0.041 0.000 2.130 189 K HA 0.645 4.965 4.320 0.001 0.000 0.268 189 K C 0.404 176.987 176.600 -0.028 0.000 0.983 189 K CA 0.310 56.580 56.287 -0.028 0.000 0.893 189 K CB 1.767 34.256 32.500 -0.020 0.000 1.066 189 K HN 1.993 nan 8.250 nan 0.000 0.450 190 G N 2.599 111.385 108.800 -0.024 0.000 3.292 190 G HA2 -0.192 3.769 3.960 0.001 0.000 0.636 190 G HA3 -0.192 3.769 3.960 0.001 0.000 0.636 190 G C -0.895 173.991 174.900 -0.023 0.000 1.069 190 G CA -0.944 44.143 45.100 -0.023 0.000 0.890 190 G HN 0.463 nan 8.290 nan 0.000 0.427 191 Q N 1.398 121.185 119.800 -0.020 0.000 2.300 191 Q HA 0.540 4.880 4.340 0.001 0.000 0.280 191 Q C 0.702 176.712 176.000 0.017 0.000 1.033 191 Q CA 0.720 56.518 55.803 -0.009 0.000 0.903 191 Q CB 1.080 29.810 28.738 -0.014 0.000 1.195 191 Q HN 0.878 nan 8.270 nan 0.000 0.386 192 K N 0.744 121.164 120.400 0.033 0.000 2.711 192 K HA 0.494 4.815 4.320 0.001 0.000 0.294 192 K C -1.755 174.901 176.600 0.092 0.000 1.037 192 K CA -0.864 55.453 56.287 0.051 0.000 0.858 192 K CB 1.392 33.874 32.500 -0.030 0.000 1.521 192 K HN 0.912 nan 8.250 nan 0.000 0.386 193 H N -1.636 117.417 119.070 -0.029 0.000 3.064 193 H HA 0.702 5.258 4.556 0.001 0.000 0.352 193 H C -1.274 174.064 175.328 0.016 0.000 1.260 193 H CA -0.857 55.166 56.048 -0.042 0.000 1.160 193 H CB 2.178 31.956 29.762 0.027 0.000 1.879 193 H HN 0.645 nan 8.280 nan 0.000 0.544 197 G N 2.727 111.609 108.800 0.136 0.000 2.531 197 G HA2 -0.298 3.663 3.960 0.001 0.000 0.274 197 G HA3 -0.298 3.663 3.960 0.001 0.000 0.274 197 G C 0.646 175.605 174.900 0.098 0.000 1.159 197 G CA 0.224 45.386 45.100 0.103 0.000 0.969 197 G HN 1.439 nan 8.290 nan 0.000 0.554 198 A N -0.205 122.666 122.820 0.086 0.000 2.251 198 A HA 0.625 4.945 4.320 0.001 0.000 0.209 198 A C 1.218 178.858 177.584 0.093 0.000 1.187 198 A CA 1.608 53.690 52.037 0.076 0.000 0.823 198 A CB -0.152 18.882 19.000 0.058 0.000 0.846 198 A HN 1.423 nan 8.150 nan 0.000 0.486 199 S N -0.227 115.542 115.700 0.115 0.000 2.480 199 S HA 0.326 4.796 4.470 0.001 0.000 0.286 199 S C -0.851 173.882 174.600 0.223 0.000 1.180 199 S CA -0.472 57.808 58.200 0.133 0.000 1.075 199 S CB 0.604 63.863 63.200 0.098 0.000 0.996 199 S HN 0.479 nan 8.310 nan 0.000 0.487 200 W N 4.980 126.288 121.300 0.015 0.000 2.387 200 W HA 0.489 5.149 4.660 0.000 0.000 0.310 200 W C -1.288 175.243 176.519 0.019 0.000 1.181 200 W CA -1.099 56.261 57.345 0.025 0.000 1.333 200 W CB 0.135 29.600 29.460 0.008 0.000 1.286 200 W HN 0.319 nan 8.180 nan 0.000 0.455 201 V N 8.175 128.099 119.914 0.016 0.000 2.370 201 V HA 0.393 4.514 4.120 0.001 0.000 0.279 201 V C -0.231 175.682 176.094 -0.303 0.000 1.029 201 V CA -0.956 61.261 62.300 -0.139 0.000 0.870 201 V CB 1.016 32.801 31.823 -0.064 0.000 0.984 201 V HN 0.233 nan 8.190 nan 0.000 0.451 202 V N 5.530 125.203 119.914 -0.400 0.000 2.495 202 V HA 0.448 4.568 4.120 0.001 0.000 0.298 202 V C -0.207 175.761 176.094 -0.211 0.000 1.031 202 V CA -0.664 61.395 62.300 -0.402 0.000 0.871 202 V CB 2.236 33.639 31.823 -0.700 0.000 0.988 202 V HN 0.568 nan 8.190 nan 0.000 0.432 203 V N 7.731 127.564 119.914 -0.136 0.000 2.294 203 V HA 0.275 4.395 4.120 0.001 0.000 0.272 203 V C -1.167 174.883 176.094 -0.074 0.000 1.027 203 V CA -1.112 61.133 62.300 -0.092 0.000 0.823 203 V CB 1.731 33.510 31.823 -0.074 0.000 1.030 203 V HN 0.803 nan 8.190 nan 0.000 0.457 204 P HA 0.108 nan 4.420 nan 0.000 0.229 204 P C 0.676 177.974 177.300 -0.003 0.000 1.160 204 P CA 1.244 64.328 63.100 -0.027 0.000 0.777 204 P CB 0.623 32.324 31.700 0.002 0.000 0.814 205 G N -0.180 108.607 108.800 -0.021 0.000 2.381 205 G HA2 -0.063 3.897 3.960 0.001 0.000 0.672 205 G HA3 -0.063 3.897 3.960 0.001 0.000 0.672 205 G C -2.122 172.766 174.900 -0.021 0.000 1.324 205 G CA -0.624 44.466 45.100 -0.016 0.000 0.975 205 G HN 0.151 nan 8.290 nan 0.000 0.593 206 D N 0.424 120.814 120.400 -0.017 0.000 2.414 206 D HA 0.360 5.000 4.640 0.001 0.000 0.232 206 D C 1.527 177.820 176.300 -0.013 0.000 1.070 206 D CA -0.646 53.341 54.000 -0.021 0.000 0.839 206 D CB 1.458 42.248 40.800 -0.017 0.000 1.079 206 D HN 0.302 nan 8.370 nan 0.000 0.521 207 L N 3.138 124.338 121.223 -0.039 0.000 2.201 207 L HA -0.171 4.170 4.340 0.001 0.000 0.212 207 L C 2.156 179.019 176.870 -0.012 0.000 1.105 207 L CA 1.108 55.924 54.840 -0.040 0.000 0.775 207 L CB -0.133 41.844 42.059 -0.137 0.000 0.913 207 L HN 0.412 nan 8.230 nan 0.000 0.440 208 S N -1.113 114.578 115.700 -0.014 0.000 2.442 208 S HA -0.130 4.340 4.470 0.001 0.000 0.236 208 S C 1.355 175.955 174.600 0.001 0.000 1.007 208 S CA 0.763 58.958 58.200 -0.008 0.000 0.965 208 S CB -0.134 63.059 63.200 -0.012 0.000 0.773 208 S HN 0.445 nan 8.310 nan 0.000 0.504 209 E N 0.526 120.729 120.200 0.004 0.000 2.476 209 E HA 0.274 4.625 4.350 0.001 0.000 0.196 209 E C 1.323 177.938 176.600 0.025 0.000 1.029 209 E CA 0.445 56.851 56.400 0.009 0.000 0.896 209 E CB 0.113 29.814 29.700 0.003 0.000 1.012 209 E HN 0.659 nan 8.360 nan 0.000 0.475 210 G N 1.982 110.806 108.800 0.039 0.000 2.179 210 G HA2 -0.313 3.647 3.960 0.001 0.000 0.260 210 G HA3 -0.313 3.647 3.960 0.001 0.000 0.260 210 G C 0.055 175.036 174.900 0.135 0.000 0.977 210 G CA 0.440 45.589 45.100 0.081 0.000 0.641 210 G HN 0.367 nan 8.290 nan 0.000 0.533 211 E N -0.390 119.860 120.200 0.084 0.000 2.343 211 E HA 0.627 4.977 4.350 0.001 0.000 0.269 211 E C -0.033 176.665 176.600 0.162 0.000 1.047 211 E CA -0.274 56.166 56.400 0.066 0.000 0.874 211 E CB 0.790 30.489 29.700 -0.002 0.000 1.033 211 E HN 0.808 nan 8.360 nan 0.000 0.409 212 Y N -1.934 118.407 120.300 0.070 0.000 2.689 212 Y HA 0.649 5.200 4.550 0.001 0.000 0.333 212 Y C -1.231 174.739 175.900 0.116 0.000 1.208 212 Y CA -1.074 57.099 58.100 0.122 0.000 1.055 212 Y CB 1.183 39.826 38.460 0.305 0.000 1.304 212 Y HN 0.342 nan 8.280 nan 0.000 0.455 213 S N 1.260 117.098 115.700 0.231 0.000 2.569 213 S HA 0.665 5.136 4.470 0.001 0.000 0.280 213 S C -2.045 172.721 174.600 0.277 0.000 1.111 213 S CA -0.715 57.558 58.200 0.121 0.000 0.887 213 S CB 2.002 65.234 63.200 0.053 0.000 1.095 213 S HN 0.809 nan 8.310 nan 0.000 0.476 214 L N 3.224 124.573 121.223 0.210 0.000 2.318 214 L HA 0.551 4.891 4.340 0.001 0.000 0.277 214 L C -1.284 175.717 176.870 0.218 0.000 1.008 214 L CA -0.416 54.560 54.840 0.227 0.000 0.846 214 L CB 0.358 42.541 42.059 0.206 0.000 1.220 214 L HN 0.577 nan 8.230 nan 0.000 0.423 215 L N 3.131 124.480 121.223 0.210 0.000 2.326 215 L HA 0.416 4.756 4.340 0.001 0.000 0.278 215 L C -0.191 176.843 176.870 0.274 0.000 1.092 215 L CA -0.493 54.500 54.840 0.255 0.000 0.810 215 L CB 0.924 43.078 42.059 0.159 0.000 1.153 215 L HN 0.539 nan 8.230 nan 0.000 0.439 216 D N 3.227 123.779 120.400 0.253 0.000 2.467 216 D HA 0.217 4.857 4.640 0.001 0.000 0.220 216 D C 0.905 177.153 176.300 -0.085 0.000 1.103 216 D CA -0.292 53.691 54.000 -0.028 0.000 0.886 216 D CB 1.206 42.052 40.800 0.076 0.000 1.025 216 D HN 0.499 nan 8.370 nan 0.000 0.514 217 L N 3.149 124.311 121.223 -0.102 0.000 2.013 217 L HA -0.203 4.137 4.340 0.001 0.000 0.212 217 L C 2.487 179.278 176.870 -0.131 0.000 1.073 217 L CA 1.222 56.044 54.840 -0.030 0.000 0.753 217 L CB -0.060 41.962 42.059 -0.060 0.000 0.890 217 L HN 0.346 nan 8.230 nan 0.000 0.432 218 R N -0.613 119.793 120.500 -0.156 0.000 2.092 218 R HA -0.086 4.254 4.340 0.001 0.000 0.231 218 R C 2.065 178.263 176.300 -0.171 0.000 1.119 218 R CA 1.263 57.291 56.100 -0.120 0.000 0.970 218 R CB -0.316 29.929 30.300 -0.093 0.000 0.864 218 R HN 0.340 nan 8.270 nan 0.000 0.440 219 A N 0.444 123.135 122.820 -0.214 0.000 2.238 219 A HA 0.084 4.405 4.320 0.001 0.000 0.210 219 A C 0.373 177.694 177.584 -0.438 0.000 1.179 219 A CA -0.217 51.681 52.037 -0.231 0.000 0.827 219 A CB 0.080 19.004 19.000 -0.127 0.000 0.856 219 A HN 0.239 nan 8.150 nan 0.000 0.488 220 R N -0.806 119.224 120.500 -0.783 0.000 3.416 220 R HA -0.159 4.182 4.340 0.001 0.000 0.263 220 R C -0.862 174.719 176.300 -1.198 0.000 1.053 220 R CA 1.152 56.140 56.100 -1.854 0.000 0.705 220 R CB -1.827 27.559 30.300 -1.524 0.000 1.124 220 R HN 0.537 nan 8.270 nan 0.000 0.444 221 K N 0.547 120.649 120.400 -0.498 0.000 2.328 221 K HA 0.623 4.943 4.320 0.001 0.000 0.246 221 K C -0.224 176.464 176.600 0.146 0.000 0.955 221 K CA -0.827 55.405 56.287 -0.091 0.000 0.817 221 K CB 1.760 34.245 32.500 -0.025 0.000 1.208 221 K HN -0.042 nan 8.250 nan 0.000 0.432 222 L N 1.521 122.810 121.223 0.110 0.000 2.354 222 L HA 0.468 4.809 4.340 0.001 0.000 0.269 222 L C -0.504 176.433 176.870 0.111 0.000 1.005 222 L CA -0.813 54.104 54.840 0.128 0.000 0.819 222 L CB 2.132 44.224 42.059 0.055 0.000 1.311 222 L HN 0.551 nan 8.230 nan 0.000 0.423 223 E N 0.605 120.867 120.200 0.102 0.000 2.183 223 E HA 0.424 4.775 4.350 0.001 0.000 0.271 223 E C -1.084 175.521 176.600 0.009 0.000 0.919 223 E CA -0.515 55.924 56.400 0.065 0.000 0.781 223 E CB 2.488 32.234 29.700 0.076 0.000 1.140 223 E HN 0.423 nan 8.360 nan 0.000 0.402 224 T N 0.976 115.505 114.554 -0.041 0.000 2.929 224 T HA 0.713 5.063 4.350 0.001 0.000 0.284 224 T C -0.282 174.250 174.700 -0.280 0.000 1.014 224 T CA -0.460 61.550 62.100 -0.151 0.000 1.051 224 T CB 1.356 70.171 68.868 -0.089 0.000 1.028 224 T HN 0.617 nan 8.240 nan 0.000 0.485 225 G N 1.877 110.314 108.800 -0.606 0.000 2.608 225 G HA2 0.563 4.523 3.960 0.001 0.000 0.291 225 G HA3 0.563 4.523 3.960 0.001 0.000 0.291 225 G C -1.892 172.619 174.900 -0.648 0.000 1.425 225 G CA -0.523 44.160 45.100 -0.696 0.000 0.787 225 G HN 0.653 nan 8.290 nan 0.000 0.484 226 N N -0.599 118.052 118.700 -0.081 0.000 2.324 226 N HA 0.238 4.979 4.740 0.001 0.000 0.285 226 N C 0.638 176.332 175.510 0.306 0.000 1.076 226 N CA -0.202 52.935 53.050 0.145 0.000 0.864 226 N CB 2.385 40.900 38.487 0.046 0.000 1.632 226 N HN 0.789 nan 8.380 nan 0.000 0.478 227 V N 0.678 120.777 119.914 0.308 0.000 3.636 227 V HA 0.356 4.476 4.120 0.001 0.000 0.279 227 V C 1.152 177.310 176.094 0.106 0.000 1.263 227 V CA -0.010 62.406 62.300 0.193 0.000 1.182 227 V CB -0.707 31.204 31.823 0.146 0.000 0.955 227 V HN 0.403 nan 8.190 nan 0.000 0.443 228 R N 0.000 120.555 120.500 0.091 0.000 2.786 228 R HA 0.000 4.340 4.340 0.001 0.000 0.208 228 R CA 0.000 56.133 56.100 0.055 0.000 0.921 228 R CB 0.000 30.326 30.300 0.044 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535