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 3pkp_1_C DATA FIRST_RESID 3 DATA SEQUENCE TRKGIILAGG SGTRLYPVTM AVSKQLLPIY DKPMIYYPLS TLMLAGIRDI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS QWGLNLQYKV SPSPDGLAQA FIIGEEFIGH DATA SEQUENCE DDCALVLGDN IFYGHDLPKL MEAAVNKESG ATVFAYHVND PERYGVVEFD DATA SEQUENCE QKGTAVSLEE KPLQPKSNYA VTGLYFYDNS VVEMAKNLXX XXXXELEITD DATA SEQUENCE INRIYMEQGR LSVAMMGRGY AWLDTGTHQS LIEASNFIAT IEERQGLKVS DATA SEQUENCE CPEEIAFRKN FINAQQVIEL AGPLSKNDYG KYLLKMVK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.689 174.700 -0.018 0.000 1.109 3 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 3 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 4 R N 1.747 122.246 120.500 -0.001 0.000 2.267 4 R HA 0.562 4.902 4.340 0.001 0.000 0.319 4 R C -0.130 176.180 176.300 0.016 0.000 1.067 4 R CA -0.603 55.514 56.100 0.028 0.000 0.936 4 R CB 0.799 31.132 30.300 0.055 0.000 1.006 4 R HN 0.511 nan 8.270 nan 0.000 0.452 5 K N 0.986 121.398 120.400 0.020 0.000 2.267 5 K HA 0.603 4.924 4.320 0.001 0.000 0.246 5 K C -0.208 176.471 176.600 0.131 0.000 0.954 5 K CA -0.837 55.481 56.287 0.051 0.000 0.824 5 K CB 2.476 34.882 32.500 -0.156 0.000 1.167 5 K HN 0.700 nan 8.250 nan 0.000 0.431 6 G N 1.140 110.078 108.800 0.231 0.000 2.660 6 G HA2 0.715 4.676 3.960 0.001 0.000 0.294 6 G HA3 0.715 4.676 3.960 0.001 0.000 0.294 6 G C -1.302 173.666 174.900 0.112 0.000 1.369 6 G CA -0.619 44.551 45.100 0.116 0.000 0.912 6 G HN 0.447 nan 8.290 nan 0.000 0.479 7 I N 0.831 121.397 120.570 -0.006 0.000 2.533 7 I HA 0.385 4.555 4.170 0.001 0.000 0.290 7 I C -0.676 175.358 176.117 -0.138 0.000 1.056 7 I CA -0.689 60.528 61.300 -0.139 0.000 1.057 7 I CB 2.392 40.294 38.000 -0.164 0.000 1.240 7 I HN 0.202 nan 8.210 nan 0.000 0.423 8 I N 6.718 127.182 120.570 -0.177 0.000 2.339 8 I HA 0.325 4.496 4.170 0.001 0.000 0.290 8 I C -0.356 175.665 176.117 -0.160 0.000 0.994 8 I CA -0.643 60.577 61.300 -0.133 0.000 1.191 8 I CB 1.393 39.318 38.000 -0.125 0.000 1.343 8 I HN 0.308 nan 8.210 nan 0.000 0.458 9 L N 6.588 127.745 121.223 -0.109 0.000 2.363 9 L HA 0.350 4.690 4.340 0.001 0.000 0.286 9 L C 0.791 177.608 176.870 -0.088 0.000 1.106 9 L CA 0.021 54.797 54.840 -0.106 0.000 0.859 9 L CB 0.776 42.789 42.059 -0.076 0.000 1.223 9 L HN 0.767 nan 8.230 nan 0.000 0.446 10 A N 2.832 125.565 122.820 -0.145 0.000 2.643 10 A HA 0.575 4.896 4.320 0.001 0.000 0.295 10 A C 0.635 178.173 177.584 -0.076 0.000 1.065 10 A CA 0.088 52.019 52.037 -0.177 0.000 0.986 10 A CB 0.273 18.982 19.000 -0.484 0.000 1.212 10 A HN 0.724 nan 8.150 nan 0.000 0.516 11 G N -0.765 108.027 108.800 -0.013 0.000 3.194 11 G HA2 0.694 4.655 3.960 0.001 0.000 0.160 11 G HA3 0.694 4.655 3.960 0.001 0.000 0.160 11 G C 0.667 175.601 174.900 0.056 0.000 1.267 11 G CA -0.159 44.973 45.100 0.053 0.000 0.962 11 G HN 1.743 nan 8.290 nan 0.000 0.612 12 G N -1.863 106.963 108.800 0.043 0.000 2.757 12 G HA2 0.068 4.028 3.960 0.001 0.000 0.638 12 G HA3 0.068 4.028 3.960 0.001 0.000 0.638 12 G C 0.639 175.565 174.900 0.043 0.000 1.344 12 G CA 0.445 45.563 45.100 0.031 0.000 0.855 12 G HN 1.195 nan 8.290 nan 0.000 0.537 13 S N -0.299 115.412 115.700 0.017 0.000 2.497 13 S HA 0.397 4.867 4.470 0.001 0.000 0.221 13 S C 1.997 176.576 174.600 -0.035 0.000 1.037 13 S CA 1.503 59.719 58.200 0.027 0.000 0.920 13 S CB 0.224 63.438 63.200 0.022 0.000 0.800 13 S HN 2.629 nan 8.310 nan 0.000 0.505 14 G N 2.537 111.279 108.800 -0.097 0.000 2.305 14 G HA2 -0.330 3.631 3.960 0.001 0.000 0.287 14 G HA3 -0.330 3.631 3.960 0.001 0.000 0.287 14 G C 0.857 175.513 174.900 -0.407 0.000 1.036 14 G CA 0.989 45.992 45.100 -0.161 0.000 0.887 14 G HN 0.641 nan 8.290 nan 0.000 0.505 15 T N -2.506 111.708 114.554 -0.567 0.000 2.849 15 T HA -0.104 4.246 4.350 0.001 0.000 0.270 15 T C 2.092 176.373 174.700 -0.699 0.000 1.066 15 T CA 1.574 63.026 62.100 -1.081 0.000 1.130 15 T CB -0.171 68.350 68.868 -0.578 0.000 0.864 15 T HN 0.536 nan 8.240 nan 0.000 0.481 16 R N 0.145 120.411 120.500 -0.389 0.000 2.235 16 R HA 0.280 4.620 4.340 0.001 0.000 0.213 16 R C 1.856 177.954 176.300 -0.336 0.000 1.059 16 R CA 0.607 56.543 56.100 -0.273 0.000 0.997 16 R CB -0.255 29.917 30.300 -0.214 0.000 0.884 16 R HN 0.418 nan 8.270 nan 0.000 0.462 17 L N 0.024 121.036 121.223 -0.351 0.000 2.640 17 L HA 0.147 4.487 4.340 0.001 0.000 0.230 17 L C -0.219 176.702 176.870 0.085 0.000 1.123 17 L CA -0.495 54.138 54.840 -0.346 0.000 0.900 17 L CB 0.151 42.084 42.059 -0.211 0.000 1.146 17 L HN 0.041 nan 8.230 nan 0.000 0.484 18 Y N 1.682 122.005 120.300 0.039 0.000 2.805 18 Y HA 0.000 4.551 4.550 0.001 0.000 0.337 18 Y C -1.081 174.929 175.900 0.183 0.000 1.252 18 Y CA -2.344 55.811 58.100 0.092 0.000 1.515 18 Y CB -0.257 38.235 38.460 0.054 0.000 1.305 18 Y HN 0.038 nan 8.280 nan 0.000 0.600 19 P HA -0.003 nan 4.420 nan 0.000 0.261 19 P C 1.058 178.452 177.300 0.156 0.000 1.268 19 P CA 0.543 63.737 63.100 0.158 0.000 0.833 19 P CB 0.088 31.813 31.700 0.042 0.000 1.231 20 V N -1.199 118.847 119.914 0.220 0.000 2.970 20 V HA -0.042 4.079 4.120 0.001 0.000 0.260 20 V C 1.565 177.745 176.094 0.144 0.000 1.100 20 V CA 2.125 64.517 62.300 0.154 0.000 1.122 20 V CB -2.027 29.893 31.823 0.161 0.000 0.721 20 V HN 0.189 nan 8.190 nan 0.000 0.483 21 T N -3.841 110.848 114.554 0.225 0.000 3.145 21 T HA 0.329 4.680 4.350 0.001 0.000 0.255 21 T C 1.403 176.246 174.700 0.238 0.000 1.039 21 T CA 0.277 62.505 62.100 0.213 0.000 0.928 21 T CB 0.087 69.072 68.868 0.196 0.000 1.029 21 T HN 0.383 nan 8.240 nan 0.000 0.554 22 M N 0.961 120.633 119.600 0.121 0.000 2.175 22 M HA 0.162 4.642 4.480 0.001 0.000 0.264 22 M C 2.244 178.538 176.300 -0.010 0.000 1.063 22 M CA 1.641 56.912 55.300 -0.048 0.000 1.119 22 M CB -0.040 32.439 32.600 -0.202 0.000 1.377 22 M HN 0.511 nan 8.290 nan 0.000 0.415 23 A N -0.853 121.970 122.820 0.005 0.000 2.508 23 A HA 0.419 4.739 4.320 0.001 0.000 0.250 23 A C 0.034 177.617 177.584 -0.001 0.000 1.208 23 A CA -0.238 51.797 52.037 -0.004 0.000 0.960 23 A CB 0.655 19.644 19.000 -0.019 0.000 1.099 23 A HN 0.160 nan 8.150 nan 0.000 0.542 24 V N 0.698 120.623 119.914 0.019 0.000 2.483 24 V HA 0.390 4.511 4.120 0.001 0.000 0.297 24 V C 0.450 176.562 176.094 0.031 0.000 1.027 24 V CA -0.758 61.544 62.300 0.003 0.000 0.855 24 V CB 1.471 33.296 31.823 0.003 0.000 0.995 24 V HN 0.340 nan 8.190 nan 0.000 0.424 25 S N 3.431 119.139 115.700 0.012 0.000 2.558 25 S HA 0.000 4.471 4.470 0.001 0.000 0.293 25 S C 1.415 176.075 174.600 0.100 0.000 1.292 25 S CA 0.371 58.619 58.200 0.081 0.000 1.063 25 S CB 0.417 63.688 63.200 0.118 0.000 0.831 25 S HN 0.888 nan 8.310 nan 0.000 0.499 26 K N 3.227 123.696 120.400 0.115 0.000 2.089 26 K HA -0.213 4.108 4.320 0.001 0.000 0.210 26 K C 1.588 178.267 176.600 0.132 0.000 1.048 26 K CA 2.060 58.401 56.287 0.091 0.000 0.926 26 K CB -0.214 32.319 32.500 0.056 0.000 0.714 26 K HN 0.669 nan 8.250 nan 0.000 0.448 27 Q N 0.098 120.037 119.800 0.232 0.000 2.515 27 Q HA 0.083 4.423 4.340 0.001 0.000 0.212 27 Q C 0.992 177.211 176.000 0.366 0.000 0.970 27 Q CA 0.538 56.535 55.803 0.322 0.000 0.941 27 Q CB 0.274 29.245 28.738 0.388 0.000 0.998 27 Q HN 0.372 nan 8.270 nan 0.000 0.518 28 L N -0.855 120.476 121.223 0.180 0.000 2.766 28 L HA 0.243 4.583 4.340 0.001 0.000 0.242 28 L C -0.103 176.784 176.870 0.028 0.000 1.136 28 L CA -0.229 54.636 54.840 0.043 0.000 0.933 28 L CB 0.421 42.376 42.059 -0.173 0.000 1.241 28 L HN 0.142 nan 8.230 nan 0.000 0.522 29 L N 2.292 123.549 121.223 0.056 0.000 2.461 29 L HA 0.163 4.503 4.340 0.001 0.000 0.272 29 L C -1.942 174.954 176.870 0.044 0.000 1.197 29 L CA -1.583 53.280 54.840 0.039 0.000 0.836 29 L CB 0.123 42.209 42.059 0.045 0.000 1.105 29 L HN -0.165 nan 8.230 nan 0.000 0.477 30 P HA 0.133 nan 4.420 nan 0.000 0.282 30 P C -0.839 176.498 177.300 0.061 0.000 1.262 30 P CA -0.203 62.918 63.100 0.036 0.000 0.773 30 P CB 0.838 32.542 31.700 0.007 0.000 0.879 31 I N 6.135 126.765 120.570 0.101 0.000 2.287 31 I HA 0.086 4.256 4.170 0.001 0.000 0.290 31 I C 1.269 177.519 176.117 0.222 0.000 1.069 31 I CA -0.245 61.093 61.300 0.064 0.000 1.237 31 I CB -1.197 36.679 38.000 -0.207 0.000 1.418 31 I HN 0.527 nan 8.210 nan 0.000 0.481 32 Y N 6.047 126.364 120.300 0.029 0.000 2.819 32 Y HA -0.441 4.109 4.550 0.000 0.000 0.471 32 Y C 1.124 177.058 175.900 0.057 0.000 1.144 32 Y CA 2.142 60.264 58.100 0.037 0.000 2.720 32 Y CB -0.858 37.620 38.460 0.030 0.000 1.169 32 Y HN 0.723 nan 8.280 nan 0.000 0.619 33 D N 1.676 121.849 120.400 -0.378 0.000 2.402 33 D HA 0.237 4.877 4.640 0.001 0.000 0.216 33 D C -0.396 175.856 176.300 -0.080 0.000 1.128 33 D CA 0.184 53.952 54.000 -0.387 0.000 0.833 33 D CB -0.024 40.430 40.800 -0.577 0.000 0.971 33 D HN 0.504 nan 8.370 nan 0.000 0.503 34 K N 0.412 120.816 120.400 0.007 0.000 2.426 34 K HA 0.520 4.841 4.320 0.001 0.000 0.251 34 K C -2.976 173.564 176.600 -0.099 0.000 0.941 34 K CA -2.225 53.981 56.287 -0.136 0.000 0.808 34 K CB 2.209 34.657 32.500 -0.087 0.000 1.265 34 K HN -0.213 nan 8.250 nan 0.000 0.432 35 P HA -0.003 nan 4.420 nan 0.000 0.268 35 P C 0.526 177.930 177.300 0.174 0.000 1.205 35 P CA -0.066 62.986 63.100 -0.080 0.000 0.771 35 P CB 0.520 32.149 31.700 -0.118 0.000 0.858 36 M N 3.825 123.567 119.600 0.237 0.000 2.108 36 M HA -0.221 4.260 4.480 0.001 0.000 0.257 36 M C 1.594 178.167 176.300 0.454 0.000 1.071 36 M CA 2.012 57.506 55.300 0.323 0.000 1.093 36 M CB -0.471 32.238 32.600 0.182 0.000 1.345 36 M HN 0.328 nan 8.290 nan 0.000 0.403 37 I N -0.277 120.539 120.570 0.410 0.000 2.756 37 I HA -0.294 3.877 4.170 0.001 0.000 0.262 37 I C 1.414 177.800 176.117 0.448 0.000 1.225 37 I CA 0.922 62.462 61.300 0.399 0.000 1.472 37 I CB -0.200 38.041 38.000 0.401 0.000 1.094 37 I HN 0.316 nan 8.210 nan 0.000 0.454 38 Y N 0.392 120.818 120.300 0.210 0.000 2.256 38 Y HA -0.283 4.268 4.550 0.000 0.000 0.288 38 Y C 2.140 177.999 175.900 -0.068 0.000 1.155 38 Y CA 1.454 59.566 58.100 0.021 0.000 1.203 38 Y CB -1.159 37.217 38.460 -0.140 0.000 0.980 38 Y HN 0.271 nan 8.280 nan 0.000 0.530 39 Y N -0.224 120.244 120.300 0.281 0.000 2.130 39 Y HA -0.114 4.437 4.550 0.001 0.000 0.287 39 Y C 0.003 176.027 175.900 0.205 0.000 1.124 39 Y CA 1.186 59.416 58.100 0.217 0.000 1.118 39 Y CB -2.140 36.438 38.460 0.196 0.000 0.994 39 Y HN 0.046 nan 8.280 nan 0.000 0.497 40 P HA -0.164 nan 4.420 nan 0.000 0.218 40 P C 1.776 179.173 177.300 0.160 0.000 1.149 40 P CA 1.244 64.504 63.100 0.267 0.000 0.817 40 P CB 0.026 31.860 31.700 0.223 0.000 0.785 41 L N 0.176 121.483 121.223 0.140 0.000 2.056 41 L HA -0.051 4.289 4.340 0.001 0.000 0.207 41 L C 2.332 179.224 176.870 0.038 0.000 1.078 41 L CA 1.976 56.862 54.840 0.077 0.000 0.749 41 L CB -1.482 40.627 42.059 0.083 0.000 0.901 41 L HN -0.163 nan 8.230 nan 0.000 0.433 42 S N -0.907 114.800 115.700 0.012 0.000 2.368 42 S HA -0.181 4.289 4.470 0.001 0.000 0.225 42 S C 1.794 176.415 174.600 0.036 0.000 1.030 42 S CA 1.660 59.846 58.200 -0.024 0.000 0.999 42 S CB -0.583 62.587 63.200 -0.050 0.000 0.844 42 S HN 0.598 nan 8.310 nan 0.000 0.459 43 T N 3.075 117.682 114.554 0.087 0.000 2.699 43 T HA -0.045 4.305 4.350 0.001 0.000 0.268 43 T C 1.713 176.426 174.700 0.022 0.000 1.036 43 T CA 1.104 63.243 62.100 0.065 0.000 1.147 43 T CB -0.483 68.439 68.868 0.091 0.000 0.862 43 T HN 0.275 nan 8.240 nan 0.000 0.446 44 L N 0.026 121.265 121.223 0.027 0.000 2.083 44 L HA -0.068 4.272 4.340 0.001 0.000 0.209 44 L C 2.687 179.607 176.870 0.082 0.000 1.083 44 L CA 1.264 56.123 54.840 0.030 0.000 0.752 44 L CB -0.569 41.502 42.059 0.020 0.000 0.899 44 L HN 0.325 nan 8.230 nan 0.000 0.433 45 M N -0.477 119.180 119.600 0.094 0.000 2.117 45 M HA -0.216 4.265 4.480 0.001 0.000 0.262 45 M C 2.218 178.600 176.300 0.137 0.000 1.065 45 M CA 1.699 57.100 55.300 0.168 0.000 1.114 45 M CB -0.338 32.338 32.600 0.128 0.000 1.361 45 M HN 0.225 nan 8.290 nan 0.000 0.408 46 L N -0.380 120.878 121.223 0.058 0.000 2.265 46 L HA -0.108 4.233 4.340 0.001 0.000 0.215 46 L C 2.242 179.147 176.870 0.059 0.000 1.117 46 L CA 0.540 55.397 54.840 0.029 0.000 0.782 46 L CB -0.668 41.397 42.059 0.010 0.000 0.914 46 L HN 0.274 nan 8.230 nan 0.000 0.441 47 A N -0.553 122.323 122.820 0.094 0.000 2.307 47 A HA 0.385 4.705 4.320 0.001 0.000 0.218 47 A C 1.653 179.320 177.584 0.137 0.000 1.228 47 A CA 0.554 52.663 52.037 0.120 0.000 0.857 47 A CB -0.269 18.849 19.000 0.197 0.000 0.897 47 A HN 0.470 nan 8.150 nan 0.000 0.495 48 G N -0.468 108.433 108.800 0.168 0.000 2.148 48 G HA2 -0.229 3.732 3.960 0.001 0.000 0.254 48 G HA3 -0.229 3.732 3.960 0.001 0.000 0.254 48 G C 0.082 175.064 174.900 0.137 0.000 0.981 48 G CA 0.303 45.526 45.100 0.205 0.000 0.670 48 G HN 0.501 nan 8.290 nan 0.000 0.528 49 I N 0.527 121.175 120.570 0.130 0.000 2.337 49 I HA 0.293 4.464 4.170 0.001 0.000 0.291 49 I C 1.518 177.667 176.117 0.054 0.000 1.046 49 I CA -0.362 60.986 61.300 0.080 0.000 1.324 49 I CB 0.852 38.900 38.000 0.080 0.000 1.409 49 I HN 0.064 nan 8.210 nan 0.000 0.494 50 R N 3.121 123.608 120.500 -0.021 0.000 2.446 50 R HA 0.172 4.512 4.340 0.001 0.000 0.254 50 R C -0.687 175.607 176.300 -0.010 0.000 0.918 50 R CA -0.118 55.931 56.100 -0.085 0.000 1.069 50 R CB 0.475 30.595 30.300 -0.299 0.000 1.194 50 R HN 0.559 nan 8.270 nan 0.000 0.534 51 D N 1.152 121.579 120.400 0.045 0.000 2.414 51 D HA 0.406 5.047 4.640 0.001 0.000 0.232 51 D C -0.644 175.824 176.300 0.280 0.000 1.070 51 D CA -0.028 54.053 54.000 0.135 0.000 0.839 51 D CB 1.477 42.332 40.800 0.092 0.000 1.079 51 D HN -0.040 nan 8.370 nan 0.000 0.521 52 I N 2.152 122.823 120.570 0.167 0.000 2.533 52 I HA 0.290 4.461 4.170 0.001 0.000 0.290 52 I C -1.101 174.796 176.117 -0.367 0.000 1.056 52 I CA -1.188 60.109 61.300 -0.005 0.000 1.057 52 I CB 2.069 40.045 38.000 -0.040 0.000 1.240 52 I HN 0.094 nan 8.210 nan 0.000 0.423 53 L N 7.862 128.641 121.223 -0.739 0.000 2.282 53 L HA 0.592 4.932 4.340 0.001 0.000 0.288 53 L C -0.839 175.691 176.870 -0.565 0.000 1.033 53 L CA 0.065 54.356 54.840 -0.915 0.000 0.807 53 L CB 1.002 42.201 42.059 -1.433 0.000 1.209 53 L HN 0.396 nan 8.230 nan 0.000 0.423 54 I N 6.576 126.807 120.570 -0.565 0.000 2.339 54 I HA 0.368 4.538 4.170 0.001 0.000 0.290 54 I C -0.516 175.425 176.117 -0.293 0.000 0.994 54 I CA -0.344 60.694 61.300 -0.437 0.000 1.191 54 I CB 1.303 38.989 38.000 -0.522 0.000 1.343 54 I HN 0.509 nan 8.210 nan 0.000 0.458 55 I N 5.581 126.007 120.570 -0.240 0.000 2.339 55 I HA 0.383 4.553 4.170 0.001 0.000 0.290 55 I C 0.162 176.204 176.117 -0.125 0.000 0.994 55 I CA 0.091 61.298 61.300 -0.155 0.000 1.191 55 I CB 1.679 39.583 38.000 -0.160 0.000 1.343 55 I HN 0.535 nan 8.210 nan 0.000 0.458 56 S N 3.328 119.003 115.700 -0.042 0.000 2.794 56 S HA 0.592 5.062 4.470 0.001 0.000 0.299 56 S C -0.222 174.417 174.600 0.066 0.000 1.179 56 S CA -0.495 57.713 58.200 0.014 0.000 0.838 56 S CB 1.691 64.933 63.200 0.070 0.000 1.206 56 S HN 0.702 nan 8.310 nan 0.000 0.523 57 T N 0.600 115.219 114.554 0.108 0.000 2.828 57 T HA 0.394 4.744 4.350 0.001 0.000 0.290 57 T C -2.104 172.645 174.700 0.082 0.000 1.019 57 T CA -0.983 61.168 62.100 0.085 0.000 1.031 57 T CB 0.239 69.162 68.868 0.091 0.000 1.001 57 T HN 0.344 nan 8.240 nan 0.000 0.531 58 P HA -0.134 nan 4.420 nan 0.000 0.216 58 P C 1.961 179.286 177.300 0.041 0.000 1.153 58 P CA 0.979 64.105 63.100 0.042 0.000 0.848 58 P CB -0.015 31.702 31.700 0.028 0.000 0.787 59 Q N -0.669 119.155 119.800 0.041 0.000 2.172 59 Q HA -0.111 4.229 4.340 0.001 0.000 0.200 59 Q C 0.929 176.943 176.000 0.025 0.000 0.964 59 Q CA 1.596 57.414 55.803 0.025 0.000 0.855 59 Q CB -1.031 27.718 28.738 0.019 0.000 0.918 59 Q HN 0.249 nan 8.270 nan 0.000 0.444 60 D N 0.510 120.949 120.400 0.065 0.000 2.366 60 D HA 0.058 4.699 4.640 0.001 0.000 0.205 60 D C 1.335 177.734 176.300 0.164 0.000 1.022 60 D CA 0.547 54.582 54.000 0.059 0.000 0.868 60 D CB 0.352 41.213 40.800 0.102 0.000 0.953 60 D HN 0.208 nan 8.370 nan 0.000 0.514 61 T N 1.665 116.345 114.554 0.209 0.000 2.720 61 T HA -0.104 4.246 4.350 0.001 0.000 0.268 61 T C -0.936 173.816 174.700 0.087 0.000 1.037 61 T CA 1.094 63.343 62.100 0.247 0.000 1.144 61 T CB -0.808 68.144 68.868 0.141 0.000 0.864 61 T HN 0.185 nan 8.240 nan 0.000 0.444 62 P HA 0.011 nan 4.420 nan 0.000 0.219 62 P C 1.559 178.802 177.300 -0.095 0.000 1.150 62 P CA 0.782 63.834 63.100 -0.082 0.000 0.814 62 P CB 0.042 31.705 31.700 -0.062 0.000 0.787 63 R N -1.151 119.286 120.500 -0.106 0.000 2.075 63 R HA -0.015 4.326 4.340 0.001 0.000 0.232 63 R C 2.135 178.321 176.300 -0.191 0.000 1.126 63 R CA 1.222 57.209 56.100 -0.189 0.000 0.963 63 R CB -1.634 28.494 30.300 -0.286 0.000 0.858 63 R HN 0.286 nan 8.270 nan 0.000 0.435 64 F N 1.711 121.662 119.950 0.001 0.000 2.216 64 F HA -0.133 4.394 4.527 0.000 0.000 0.300 64 F C 2.522 178.315 175.800 -0.011 0.000 1.085 64 F CA 1.207 59.253 58.000 0.077 0.000 1.326 64 F CB -0.384 38.740 39.000 0.207 0.000 1.027 64 F HN 0.093 nan 8.300 nan 0.000 0.497 65 Q N -0.380 119.354 119.800 -0.110 0.000 2.123 65 Q HA -0.231 4.109 4.340 0.001 0.000 0.199 65 Q C 2.231 178.151 176.000 -0.134 0.000 0.966 65 Q CA 1.265 56.860 55.803 -0.347 0.000 0.845 65 Q CB -0.363 28.041 28.738 -0.556 0.000 0.907 65 Q HN 0.517 nan 8.270 nan 0.000 0.439 66 Q N 0.651 120.392 119.800 -0.098 0.000 2.124 66 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 66 Q C 2.058 178.036 176.000 -0.037 0.000 0.977 66 Q CA 1.040 56.800 55.803 -0.072 0.000 0.850 66 Q CB 0.035 28.727 28.738 -0.077 0.000 0.901 66 Q HN 0.311 nan 8.270 nan 0.000 0.429 67 L N -0.210 121.016 121.223 0.006 0.000 2.072 67 L HA -0.037 4.303 4.340 0.001 0.000 0.205 67 L C 1.655 178.570 176.870 0.075 0.000 1.079 67 L CA 1.647 56.527 54.840 0.067 0.000 0.752 67 L CB -0.029 42.111 42.059 0.136 0.000 0.906 67 L HN 0.267 nan 8.230 nan 0.000 0.436 68 L N -1.412 119.870 121.223 0.099 0.000 2.609 68 L HA 0.426 4.767 4.340 0.001 0.000 0.230 68 L C 1.499 178.333 176.870 -0.060 0.000 1.087 68 L CA 0.197 55.056 54.840 0.031 0.000 0.874 68 L CB -0.540 41.665 42.059 0.243 0.000 1.114 68 L HN 0.445 nan 8.230 nan 0.000 0.488 69 G N 2.257 111.048 108.800 -0.015 0.000 2.582 69 G HA2 -0.414 3.546 3.960 0.001 0.000 0.288 69 G HA3 -0.414 3.546 3.960 0.001 0.000 0.288 69 G C 0.234 175.181 174.900 0.078 0.000 1.247 69 G CA 0.569 45.650 45.100 -0.032 0.000 0.972 69 G HN 0.523 nan 8.290 nan 0.000 0.557 70 D N 0.565 120.985 120.400 0.033 0.000 2.342 70 D HA 0.403 5.044 4.640 0.001 0.000 0.221 70 D C 1.788 178.103 176.300 0.024 0.000 1.101 70 D CA 1.031 55.082 54.000 0.084 0.000 0.837 70 D CB -0.312 40.522 40.800 0.056 0.000 0.938 70 D HN 2.146 nan 8.370 nan 0.000 0.508 71 G N 0.702 109.467 108.800 -0.059 0.000 2.196 71 G HA2 -0.413 3.547 3.960 0.001 0.000 0.268 71 G HA3 -0.413 3.547 3.960 0.001 0.000 0.268 71 G C 1.310 176.183 174.900 -0.046 0.000 0.975 71 G CA 1.081 46.128 45.100 -0.089 0.000 0.648 71 G HN 0.682 nan 8.290 nan 0.000 0.538 72 S N 0.484 116.156 115.700 -0.047 0.000 2.440 72 S HA -0.192 4.279 4.470 0.001 0.000 0.238 72 S C 2.107 176.705 174.600 -0.005 0.000 1.010 72 S CA 1.729 59.925 58.200 -0.007 0.000 0.972 72 S CB -0.278 62.918 63.200 -0.008 0.000 0.774 72 S HN 0.956 nan 8.310 nan 0.000 0.501 73 Q N -0.378 119.350 119.800 -0.119 0.000 2.437 73 Q HA -0.084 4.256 4.340 0.001 0.000 0.210 73 Q C 0.550 176.607 176.000 0.095 0.000 0.972 73 Q CA 0.817 56.549 55.803 -0.118 0.000 0.903 73 Q CB -0.421 28.114 28.738 -0.338 0.000 0.967 73 Q HN 0.809 nan 8.270 nan 0.000 0.486 74 W N -0.014 121.339 121.300 0.088 0.000 2.862 74 W HA 0.474 5.135 4.660 0.001 0.000 0.376 74 W C 0.706 177.345 176.519 0.200 0.000 1.028 74 W CA -0.174 57.250 57.345 0.133 0.000 1.757 74 W CB 0.271 29.792 29.460 0.102 0.000 1.128 74 W HN 0.371 nan 8.180 nan 0.000 0.566 75 G N 1.240 110.225 108.800 0.307 0.000 2.143 75 G HA2 -0.285 3.675 3.960 0.001 0.000 0.248 75 G HA3 -0.285 3.675 3.960 0.001 0.000 0.248 75 G C -0.027 174.898 174.900 0.042 0.000 0.991 75 G CA 0.305 45.509 45.100 0.175 0.000 0.689 75 G HN 0.165 nan 8.290 nan 0.000 0.522 76 L N -0.695 120.598 121.223 0.117 0.000 2.335 76 L HA 0.677 5.017 4.340 0.001 0.000 0.268 76 L C 0.256 177.148 176.870 0.037 0.000 1.016 76 L CA -1.325 53.553 54.840 0.062 0.000 0.805 76 L CB 1.392 43.547 42.059 0.160 0.000 1.311 76 L HN 0.100 nan 8.230 nan 0.000 0.456 77 N N 1.558 120.275 118.700 0.029 0.000 2.573 77 N HA 0.402 5.142 4.740 0.001 0.000 0.262 77 N C -1.550 173.975 175.510 0.025 0.000 1.029 77 N CA -0.304 52.767 53.050 0.034 0.000 0.882 77 N CB 0.781 39.291 38.487 0.039 0.000 1.204 77 N HN 0.497 nan 8.380 nan 0.000 0.519 78 L N 2.097 123.319 121.223 -0.001 0.000 2.307 78 L HA 0.476 4.817 4.340 0.001 0.000 0.282 78 L C 0.420 177.199 176.870 -0.152 0.000 1.051 78 L CA -0.547 54.220 54.840 -0.121 0.000 0.804 78 L CB 1.438 43.428 42.059 -0.114 0.000 1.197 78 L HN 0.335 nan 8.230 nan 0.000 0.431 79 Q N 1.895 121.476 119.800 -0.364 0.000 2.451 79 Q HA 0.562 4.902 4.340 0.001 0.000 0.281 79 Q C -1.804 173.890 176.000 -0.512 0.000 1.099 79 Q CA -0.842 54.817 55.803 -0.240 0.000 0.806 79 Q CB 3.094 31.752 28.738 -0.133 0.000 1.419 79 Q HN 0.383 nan 8.270 nan 0.000 0.427 80 Y N -0.061 120.179 120.300 -0.100 0.000 2.499 80 Y HA 0.630 5.180 4.550 0.001 0.000 0.347 80 Y C -0.478 175.369 175.900 -0.089 0.000 0.987 80 Y CA -0.902 57.140 58.100 -0.096 0.000 1.044 80 Y CB 2.413 40.849 38.460 -0.040 0.000 1.245 80 Y HN 0.410 nan 8.280 nan 0.000 0.461 81 K N 0.640 121.067 120.400 0.045 0.000 2.542 81 K HA 0.650 4.970 4.320 0.001 0.000 0.259 81 K C -2.062 174.543 176.600 0.008 0.000 0.932 81 K CA -0.537 55.752 56.287 0.004 0.000 0.820 81 K CB 1.981 34.445 32.500 -0.060 0.000 1.345 81 K HN 0.437 nan 8.250 nan 0.000 0.432 82 V N 2.364 122.287 119.914 0.015 0.000 2.465 82 V HA 0.333 4.454 4.120 0.001 0.000 0.279 82 V C 0.098 176.191 176.094 -0.001 0.000 1.045 82 V CA -0.599 61.712 62.300 0.018 0.000 0.938 82 V CB 1.535 33.373 31.823 0.026 0.000 0.986 82 V HN 0.813 nan 8.190 nan 0.000 0.467 83 S N 6.176 121.875 115.700 -0.002 0.000 2.531 83 S HA 0.251 4.721 4.470 0.001 0.000 0.279 83 S C -0.836 173.763 174.600 -0.002 0.000 1.305 83 S CA -0.872 57.320 58.200 -0.012 0.000 1.058 83 S CB 0.940 64.132 63.200 -0.014 0.000 0.899 83 S HN 0.751 nan 8.310 nan 0.000 0.493 84 P HA 0.125 nan 4.420 nan 0.000 0.224 84 P C 0.074 177.375 177.300 0.002 0.000 1.159 84 P CA 0.185 63.285 63.100 0.000 0.000 0.824 84 P CB 0.214 31.912 31.700 -0.002 0.000 0.833 85 S N -0.336 115.364 115.700 -0.001 0.000 2.513 85 S HA 0.519 4.989 4.470 0.001 0.000 0.299 85 S C -1.961 172.641 174.600 0.003 0.000 1.087 85 S CA -1.674 56.527 58.200 0.002 0.000 1.012 85 S CB 1.386 64.587 63.200 0.000 0.000 1.044 85 S HN -0.281 nan 8.310 nan 0.000 0.485 86 P HA 0.010 nan 4.420 nan 0.000 0.216 86 P C -0.274 177.029 177.300 0.006 0.000 1.150 86 P CA 1.414 64.521 63.100 0.011 0.000 0.843 86 P CB 0.104 31.812 31.700 0.014 0.000 0.787 87 D N -3.490 116.913 120.400 0.004 0.000 2.801 87 D HA 0.457 5.098 4.640 0.001 0.000 0.277 87 D C 0.121 176.420 176.300 -0.001 0.000 1.125 87 D CA -0.110 53.892 54.000 0.003 0.000 1.102 87 D CB 0.714 41.520 40.800 0.009 0.000 1.400 87 D HN 0.013 nan 8.370 nan 0.000 0.601 88 G N 0.579 109.380 108.800 0.002 0.000 2.734 88 G HA2 -0.181 3.779 3.960 0.001 0.000 0.277 88 G HA3 -0.181 3.779 3.960 0.001 0.000 0.277 88 G C 0.480 175.371 174.900 -0.016 0.000 1.099 88 G CA -0.240 44.861 45.100 0.001 0.000 1.218 88 G HN 0.226 nan 8.290 nan 0.000 0.554 89 L N 0.882 122.094 121.223 -0.018 0.000 2.141 89 L HA 0.155 4.495 4.340 0.001 0.000 0.209 89 L C 3.083 179.898 176.870 -0.091 0.000 1.094 89 L CA 2.886 57.693 54.840 -0.056 0.000 0.763 89 L CB -0.686 41.347 42.059 -0.043 0.000 0.908 89 L HN 0.865 nan 8.230 nan 0.000 0.437 90 A N -1.488 121.323 122.820 -0.015 0.000 2.125 90 A HA -0.249 4.071 4.320 0.001 0.000 0.219 90 A C 2.206 179.815 177.584 0.042 0.000 1.156 90 A CA 1.132 53.213 52.037 0.075 0.000 0.671 90 A CB -0.569 18.512 19.000 0.134 0.000 0.794 90 A HN 0.508 nan 8.150 nan 0.000 0.459 91 Q N -0.813 118.973 119.800 -0.024 0.000 2.443 91 Q HA -0.105 4.235 4.340 0.001 0.000 0.213 91 Q C 2.163 178.104 176.000 -0.098 0.000 0.982 91 Q CA 0.848 56.633 55.803 -0.030 0.000 0.894 91 Q CB -0.356 28.364 28.738 -0.030 0.000 0.947 91 Q HN 0.749 nan 8.270 nan 0.000 0.480 92 A N -0.058 122.613 122.820 -0.248 0.000 1.908 92 A HA -0.197 4.124 4.320 0.001 0.000 0.218 92 A C 1.547 178.911 177.584 -0.367 0.000 1.181 92 A CA 1.300 53.100 52.037 -0.394 0.000 0.627 92 A CB -0.773 17.844 19.000 -0.639 0.000 0.818 92 A HN 0.465 nan 8.150 nan 0.000 0.445 93 F N -0.441 119.473 119.950 -0.059 0.000 2.407 93 F HA 0.028 4.556 4.527 0.000 0.000 0.299 93 F C 1.994 177.778 175.800 -0.027 0.000 1.097 93 F CA 0.724 58.696 58.000 -0.047 0.000 1.422 93 F CB -0.270 38.671 39.000 -0.097 0.000 1.067 93 F HN 0.133 nan 8.300 nan 0.000 0.539 94 I N -0.167 120.467 120.570 0.106 0.000 2.277 94 I HA -0.213 3.957 4.170 0.001 0.000 0.243 94 I C 2.237 178.372 176.117 0.030 0.000 1.094 94 I CA 1.008 62.344 61.300 0.061 0.000 1.393 94 I CB -0.395 37.629 38.000 0.040 0.000 1.078 94 I HN 0.028 nan 8.210 nan 0.000 0.417 95 I N 0.980 121.547 120.570 -0.005 0.000 2.194 95 I HA -0.237 3.933 4.170 0.001 0.000 0.246 95 I C 2.053 178.171 176.117 0.001 0.000 1.093 95 I CA 1.763 63.052 61.300 -0.019 0.000 1.355 95 I CB -0.708 37.257 38.000 -0.059 0.000 1.046 95 I HN 0.288 nan 8.210 nan 0.000 0.413 96 G N -0.208 108.601 108.800 0.015 0.000 3.448 96 G HA2 0.009 3.969 3.960 0.001 0.000 0.261 96 G HA3 0.009 3.969 3.960 0.001 0.000 0.261 96 G C 1.154 176.148 174.900 0.158 0.000 1.173 96 G CA -0.235 44.925 45.100 0.099 0.000 0.835 96 G HN 0.379 nan 8.290 nan 0.000 0.534 97 E N 0.490 120.747 120.200 0.095 0.000 2.097 97 E HA -0.232 4.119 4.350 0.001 0.000 0.196 97 E C 1.976 178.597 176.600 0.034 0.000 1.000 97 E CA 1.477 57.917 56.400 0.066 0.000 0.804 97 E CB 0.023 29.745 29.700 0.037 0.000 0.740 97 E HN 0.654 nan 8.360 nan 0.000 0.454 98 E N -0.560 119.669 120.200 0.049 0.000 2.072 98 E HA -0.175 4.175 4.350 0.001 0.000 0.190 98 E C 1.959 178.585 176.600 0.043 0.000 0.982 98 E CA 0.832 57.246 56.400 0.023 0.000 0.803 98 E CB -0.314 29.407 29.700 0.036 0.000 0.755 98 E HN 0.330 nan 8.360 nan 0.000 0.453 99 F N 1.606 121.537 119.950 -0.032 0.000 2.091 99 F HA -0.212 4.315 4.527 0.000 0.000 0.299 99 F C 1.865 177.649 175.800 -0.027 0.000 1.103 99 F CA 1.700 59.681 58.000 -0.031 0.000 1.228 99 F CB -0.226 38.753 39.000 -0.036 0.000 0.984 99 F HN 0.025 nan 8.300 nan 0.000 0.477 100 I N -0.023 120.458 120.570 -0.148 0.000 2.315 100 I HA -0.052 4.118 4.170 0.001 0.000 0.248 100 I C 2.151 178.131 176.117 -0.229 0.000 1.117 100 I CA 0.862 62.020 61.300 -0.238 0.000 1.404 100 I CB -1.303 36.711 38.000 0.023 0.000 1.071 100 I HN 0.493 nan 8.210 nan 0.000 0.419 101 G N 1.174 109.851 108.800 -0.204 0.000 2.622 101 G HA2 -0.338 3.622 3.960 0.001 0.000 0.307 101 G HA3 -0.338 3.622 3.960 0.001 0.000 0.307 101 G C 0.590 175.272 174.900 -0.362 0.000 1.226 101 G CA 0.556 45.463 45.100 -0.322 0.000 0.997 101 G HN 0.443 nan 8.290 nan 0.000 0.551 102 H N 2.340 121.384 119.070 -0.043 0.000 2.549 102 H HA 0.251 4.808 4.556 0.001 0.000 0.279 102 H C 0.407 175.722 175.328 -0.022 0.000 1.018 102 H CA 0.535 56.568 56.048 -0.024 0.000 1.175 102 H CB 0.133 29.883 29.762 -0.020 0.000 1.485 102 H HN 0.439 nan 8.280 nan 0.000 0.543 103 D N 1.121 121.538 120.400 0.029 0.000 2.387 103 D HA 0.064 4.704 4.640 0.001 0.000 0.251 103 D C 0.078 176.401 176.300 0.038 0.000 1.141 103 D CA -0.300 53.711 54.000 0.017 0.000 0.987 103 D CB 1.349 42.121 40.800 -0.047 0.000 1.116 103 D HN 0.070 nan 8.370 nan 0.000 0.491 104 D N -0.044 120.391 120.400 0.060 0.000 2.344 104 D HA 0.199 4.840 4.640 0.001 0.000 0.244 104 D C -0.335 176.030 176.300 0.109 0.000 1.134 104 D CA 0.080 54.142 54.000 0.103 0.000 0.930 104 D CB 1.175 42.046 40.800 0.118 0.000 1.175 104 D HN 0.143 nan 8.370 nan 0.000 0.437 105 C N 0.674 120.078 119.300 0.174 0.000 2.797 105 C HA 0.765 5.225 4.460 0.001 0.000 0.306 105 C C -0.595 174.501 174.990 0.177 0.000 1.207 105 C CA -0.292 58.843 59.018 0.195 0.000 1.507 105 C CB 0.760 28.674 27.740 0.290 0.000 2.028 105 C HN 0.661 nan 8.230 nan 0.000 0.475 106 A N 3.614 126.445 122.820 0.019 0.000 2.320 106 A HA 0.877 5.197 4.320 0.001 0.000 0.334 106 A C -1.305 176.252 177.584 -0.044 0.000 1.147 106 A CA -0.482 51.396 52.037 -0.266 0.000 0.820 106 A CB 1.172 19.728 19.000 -0.741 0.000 1.218 106 A HN 1.095 nan 8.150 nan 0.000 0.482 107 L N 1.939 123.153 121.223 -0.014 0.000 2.410 107 L HA 0.779 5.120 4.340 0.001 0.000 0.270 107 L C -1.177 175.750 176.870 0.095 0.000 0.983 107 L CA -0.506 54.376 54.840 0.068 0.000 0.822 107 L CB 1.966 44.120 42.059 0.159 0.000 1.285 107 L HN 0.712 nan 8.230 nan 0.000 0.409 108 V N 5.772 125.720 119.914 0.056 0.000 2.841 108 V HA 0.565 4.686 4.120 0.001 0.000 0.310 108 V C -0.835 175.344 176.094 0.141 0.000 1.090 108 V CA -0.683 61.696 62.300 0.130 0.000 0.930 108 V CB 2.272 34.132 31.823 0.062 0.000 1.014 108 V HN 0.733 nan 8.190 nan 0.000 0.425 109 L N 5.294 126.654 121.223 0.229 0.000 2.371 109 L HA 0.424 4.765 4.340 0.001 0.000 0.272 109 L C 1.809 178.767 176.870 0.146 0.000 1.124 109 L CA 0.353 55.295 54.840 0.169 0.000 0.816 109 L CB 1.156 43.345 42.059 0.216 0.000 1.129 109 L HN 0.840 nan 8.230 nan 0.000 0.448 110 G N 1.041 109.891 108.800 0.083 0.000 2.470 110 G HA2 -0.243 3.717 3.960 0.001 0.000 0.220 110 G HA3 -0.243 3.717 3.960 0.001 0.000 0.220 110 G C 0.811 175.777 174.900 0.110 0.000 1.121 110 G CA 0.730 45.879 45.100 0.082 0.000 0.766 110 G HN 0.875 nan 8.290 nan 0.000 0.553 111 D N -0.703 119.749 120.400 0.087 0.000 2.342 111 D HA 0.020 4.660 4.640 0.001 0.000 0.221 111 D C 0.229 176.524 176.300 -0.007 0.000 1.101 111 D CA -0.451 53.571 54.000 0.038 0.000 0.837 111 D CB -0.601 40.200 40.800 0.002 0.000 0.938 111 D HN 0.143 nan 8.370 nan 0.000 0.508 112 N N 0.883 119.623 118.700 0.068 0.000 2.422 112 N HA 0.270 5.011 4.740 0.001 0.000 0.266 112 N C -0.564 174.914 175.510 -0.052 0.000 1.007 112 N CA -0.442 52.603 53.050 -0.009 0.000 0.941 112 N CB 1.616 40.231 38.487 0.214 0.000 1.115 112 N HN 0.084 nan 8.380 nan 0.000 0.492 113 I N 3.931 124.340 120.570 -0.268 0.000 2.328 113 I HA 0.312 4.482 4.170 0.001 0.000 0.287 113 I C -0.827 175.215 176.117 -0.125 0.000 1.012 113 I CA -0.500 60.738 61.300 -0.104 0.000 1.195 113 I CB 0.424 38.311 38.000 -0.190 0.000 1.350 113 I HN 0.249 nan 8.210 nan 0.000 0.464 114 F N 6.295 126.419 119.950 0.291 0.000 2.436 114 F HA 0.474 5.002 4.527 0.000 0.000 0.340 114 F C -0.354 175.683 175.800 0.396 0.000 1.113 114 F CA -0.756 57.434 58.000 0.317 0.000 1.022 114 F CB 1.405 40.538 39.000 0.221 0.000 1.128 114 F HN 0.299 nan 8.300 nan 0.000 0.466 115 Y N 1.120 121.682 120.300 0.437 0.000 2.457 115 Y HA 0.749 5.299 4.550 0.000 0.000 0.343 115 Y C -0.560 175.539 175.900 0.332 0.000 0.994 115 Y CA -1.173 57.149 58.100 0.370 0.000 1.031 115 Y CB 2.305 41.018 38.460 0.422 0.000 1.246 115 Y HN 0.750 nan 8.280 nan 0.000 0.449 116 G N 4.585 113.130 108.800 -0.425 0.000 2.219 116 G HA2 0.036 3.996 3.960 0.001 0.000 0.304 116 G HA3 0.036 3.996 3.960 0.001 0.000 0.304 116 G C -0.478 174.185 174.900 -0.395 0.000 1.712 116 G CA -0.560 44.240 45.100 -0.501 0.000 0.905 116 G HN 0.871 nan 8.290 nan 0.000 0.706 117 H N 1.596 120.382 119.070 -0.472 0.000 2.321 117 H HA -0.109 4.448 4.556 0.000 0.000 0.295 117 H C 1.195 176.421 175.328 -0.171 0.000 1.102 117 H CA 2.210 58.096 56.048 -0.271 0.000 1.266 117 H CB 0.380 30.020 29.762 -0.204 0.000 1.363 117 H HN 0.489 nan 8.280 nan 0.000 0.492 118 D N 0.427 120.848 120.400 0.035 0.000 2.328 118 D HA -0.047 4.594 4.640 0.001 0.000 0.226 118 D C 2.232 178.654 176.300 0.203 0.000 1.066 118 D CA -0.103 53.981 54.000 0.139 0.000 0.861 118 D CB -0.032 40.843 40.800 0.125 0.000 0.912 118 D HN 0.275 nan 8.370 nan 0.000 0.521 119 L N 1.571 122.919 121.223 0.209 0.000 2.012 119 L HA -0.103 4.238 4.340 0.001 0.000 0.210 119 L C -0.907 176.054 176.870 0.151 0.000 1.073 119 L CA 2.132 57.156 54.840 0.308 0.000 0.748 119 L CB -1.186 41.038 42.059 0.275 0.000 0.891 119 L HN -0.039 nan 8.230 nan 0.000 0.431 120 P HA -0.182 nan 4.420 nan 0.000 0.215 120 P C 1.350 178.672 177.300 0.035 0.000 1.153 120 P CA 1.680 64.801 63.100 0.036 0.000 0.853 120 P CB -0.054 31.647 31.700 0.002 0.000 0.788 121 K N -0.902 119.529 120.400 0.050 0.000 2.032 121 K HA -0.160 4.160 4.320 0.001 0.000 0.209 121 K C 1.956 178.567 176.600 0.017 0.000 1.048 121 K CA 1.153 57.461 56.287 0.035 0.000 0.927 121 K CB -1.019 31.513 32.500 0.052 0.000 0.712 121 K HN 0.036 nan 8.250 nan 0.000 0.441 122 L N 1.176 122.435 121.223 0.061 0.000 2.043 122 L HA -0.163 4.178 4.340 0.001 0.000 0.212 122 L C 2.245 179.112 176.870 -0.005 0.000 1.075 122 L CA 1.767 56.624 54.840 0.029 0.000 0.752 122 L CB -0.452 41.692 42.059 0.142 0.000 0.891 122 L HN 0.262 nan 8.230 nan 0.000 0.432 123 M N -1.872 117.740 119.600 0.021 0.000 2.254 123 M HA -0.146 4.334 4.480 0.001 0.000 0.265 123 M C 2.039 178.206 176.300 -0.222 0.000 1.066 123 M CA 1.065 56.277 55.300 -0.147 0.000 1.123 123 M CB -0.249 32.313 32.600 -0.063 0.000 1.388 123 M HN 0.114 nan 8.290 nan 0.000 0.425 124 E N 1.151 121.294 120.200 -0.095 0.000 2.110 124 E HA -0.120 4.231 4.350 0.001 0.000 0.193 124 E C 1.883 178.418 176.600 -0.108 0.000 0.988 124 E CA 1.778 58.134 56.400 -0.072 0.000 0.804 124 E CB -0.100 29.583 29.700 -0.029 0.000 0.745 124 E HN 0.394 nan 8.360 nan 0.000 0.458 125 A N 0.700 123.445 122.820 -0.125 0.000 1.902 125 A HA -0.052 4.268 4.320 0.001 0.000 0.217 125 A C 2.434 179.898 177.584 -0.199 0.000 1.181 125 A CA 2.046 53.999 52.037 -0.140 0.000 0.623 125 A CB -1.002 17.914 19.000 -0.141 0.000 0.818 125 A HN 0.377 nan 8.150 nan 0.000 0.443 126 A N -0.686 121.943 122.820 -0.319 0.000 1.930 126 A HA 0.042 4.362 4.320 0.001 0.000 0.217 126 A C 2.189 179.585 177.584 -0.314 0.000 1.175 126 A CA 1.673 53.458 52.037 -0.421 0.000 0.627 126 A CB -0.785 17.761 19.000 -0.757 0.000 0.815 126 A HN 0.375 nan 8.150 nan 0.000 0.443 127 V N 0.927 120.672 119.914 -0.283 0.000 2.427 127 V HA -0.213 3.907 4.120 0.001 0.000 0.248 127 V C 2.167 178.250 176.094 -0.018 0.000 1.051 127 V CA 2.022 64.297 62.300 -0.042 0.000 1.048 127 V CB -0.854 30.981 31.823 0.019 0.000 0.666 127 V HN 0.548 nan 8.190 nan 0.000 0.456 128 N N 0.175 118.843 118.700 -0.054 0.000 2.216 128 N HA -0.075 4.665 4.740 0.001 0.000 0.183 128 N C 1.095 176.587 175.510 -0.031 0.000 1.017 128 N CA 0.462 53.492 53.050 -0.033 0.000 0.861 128 N CB -0.275 38.188 38.487 -0.039 0.000 0.986 128 N HN 0.531 nan 8.380 nan 0.000 0.428 129 K N 2.055 122.423 120.400 -0.055 0.000 2.550 129 K HA -0.125 4.195 4.320 0.001 0.000 0.280 129 K C 0.906 177.502 176.600 -0.007 0.000 0.987 129 K CA 0.613 56.874 56.287 -0.042 0.000 1.048 129 K CB 0.485 32.942 32.500 -0.071 0.000 0.879 129 K HN 0.324 nan 8.250 nan 0.000 0.491 130 E N 1.620 121.824 120.200 0.006 0.000 2.399 130 E HA 0.009 4.359 4.350 0.001 0.000 0.205 130 E C -0.244 176.385 176.600 0.048 0.000 0.906 130 E CA -0.295 56.120 56.400 0.026 0.000 0.998 130 E CB 0.394 30.105 29.700 0.018 0.000 1.002 130 E HN 0.469 nan 8.360 nan 0.000 0.501 131 S N 0.256 115.986 115.700 0.049 0.000 2.472 131 S HA 0.685 5.155 4.470 0.001 0.000 0.303 131 S C 0.615 175.284 174.600 0.116 0.000 1.099 131 S CA -0.074 58.175 58.200 0.082 0.000 1.077 131 S CB 1.701 64.939 63.200 0.063 0.000 1.031 131 S HN 0.577 nan 8.310 nan 0.000 0.487 132 G N 1.738 110.675 108.800 0.228 0.000 2.484 132 G HA2 0.408 4.369 3.960 0.001 0.000 0.225 132 G HA3 0.408 4.369 3.960 0.001 0.000 0.225 132 G C -0.251 174.653 174.900 0.006 0.000 1.250 132 G CA -0.130 45.176 45.100 0.343 0.000 0.926 132 G HN 2.108 nan 8.290 nan 0.000 0.581 133 A N -1.651 121.014 122.820 -0.259 0.000 2.539 133 A HA 0.907 5.228 4.320 0.001 0.000 0.296 133 A C -0.360 177.052 177.584 -0.286 0.000 1.073 133 A CA 0.675 52.420 52.037 -0.485 0.000 0.700 133 A CB 1.893 20.249 19.000 -1.073 0.000 1.296 133 A HN 1.661 nan 8.150 nan 0.000 0.405 134 T N 1.723 116.133 114.554 -0.240 0.000 2.815 134 T HA 0.550 4.900 4.350 0.001 0.000 0.289 134 T C 0.035 174.654 174.700 -0.135 0.000 1.000 134 T CA -0.302 61.673 62.100 -0.208 0.000 0.958 134 T CB 0.769 69.506 68.868 -0.218 0.000 0.944 134 T HN 1.416 nan 8.240 nan 0.000 0.442 135 V N 0.978 120.768 119.914 -0.207 0.000 2.863 135 V HA 0.772 4.893 4.120 0.001 0.000 0.307 135 V C -0.810 175.126 176.094 -0.264 0.000 1.061 135 V CA -0.916 61.282 62.300 -0.169 0.000 1.024 135 V CB 0.917 32.643 31.823 -0.161 0.000 1.049 135 V HN 0.729 nan 8.190 nan 0.000 0.471 136 F N 1.840 121.557 119.950 -0.389 0.000 2.426 136 F HA 0.793 5.320 4.527 0.000 0.000 0.348 136 F C 0.564 176.164 175.800 -0.333 0.000 1.124 136 F CA -0.209 57.584 58.000 -0.346 0.000 1.008 136 F CB 1.710 40.509 39.000 -0.335 0.000 1.139 136 F HN 0.911 nan 8.300 nan 0.000 0.452 137 A N 3.836 126.537 122.820 -0.198 0.000 2.340 137 A HA 0.694 5.014 4.320 0.001 0.000 0.331 137 A C -2.148 175.483 177.584 0.078 0.000 1.140 137 A CA -0.577 51.407 52.037 -0.090 0.000 0.801 137 A CB 0.978 19.928 19.000 -0.083 0.000 1.234 137 A HN 0.689 nan 8.150 nan 0.000 0.469 138 Y N 2.003 122.218 120.300 -0.142 0.000 2.373 138 Y HA 0.352 4.902 4.550 0.000 0.000 0.336 138 Y C -0.020 175.720 175.900 -0.267 0.000 0.979 138 Y CA -0.674 57.329 58.100 -0.162 0.000 1.080 138 Y CB 1.113 39.398 38.460 -0.292 0.000 1.190 138 Y HN 0.829 nan 8.280 nan 0.000 0.446 139 H N 5.822 124.332 119.070 -0.932 0.000 2.929 139 H HA 0.445 5.002 4.556 0.001 0.000 0.317 139 H C -0.885 174.036 175.328 -0.679 0.000 1.031 139 H CA 0.859 56.291 56.048 -1.027 0.000 1.466 139 H CB 0.439 29.675 29.762 -0.878 0.000 1.482 139 H HN 0.609 nan 8.280 nan 0.000 0.561 140 V N 2.713 122.357 119.914 -0.451 0.000 3.040 140 V HA 0.302 4.423 4.120 0.001 0.000 0.312 140 V C 0.368 176.424 176.094 -0.064 0.000 1.115 140 V CA -1.120 61.112 62.300 -0.114 0.000 0.998 140 V CB 2.200 33.960 31.823 -0.105 0.000 1.042 140 V HN 0.638 nan 8.190 nan 0.000 0.433 141 N N 1.496 120.240 118.700 0.074 0.000 2.463 141 N HA 0.047 4.787 4.740 0.001 0.000 0.181 141 N C 0.132 175.685 175.510 0.071 0.000 1.078 141 N CA 1.158 54.255 53.050 0.078 0.000 0.902 141 N CB -0.039 38.499 38.487 0.085 0.000 0.970 141 N HN 0.987 nan 8.380 nan 0.000 0.451 142 D N -1.477 118.997 120.400 0.123 0.000 2.861 142 D HA 0.229 4.869 4.640 0.001 0.000 0.357 142 D C -2.243 174.186 176.300 0.215 0.000 1.250 142 D CA -1.571 52.515 54.000 0.144 0.000 0.802 142 D CB 0.864 41.748 40.800 0.140 0.000 1.141 142 D HN -0.076 nan 8.370 nan 0.000 0.489 143 P HA -0.245 nan 4.420 nan 0.000 0.217 143 P C 1.606 179.027 177.300 0.202 0.000 1.148 143 P CA 1.515 64.718 63.100 0.172 0.000 0.834 143 P CB 0.169 31.903 31.700 0.057 0.000 0.783 144 E N -0.140 120.131 120.200 0.119 0.000 2.267 144 E HA -0.226 4.125 4.350 0.001 0.000 0.197 144 E C 1.610 178.237 176.600 0.046 0.000 0.998 144 E CA 1.081 57.525 56.400 0.074 0.000 0.830 144 E CB -0.571 29.154 29.700 0.042 0.000 0.751 144 E HN 0.207 nan 8.360 nan 0.000 0.491 145 R N 0.180 120.692 120.500 0.019 0.000 2.075 145 R HA 0.021 4.361 4.340 0.001 0.000 0.232 145 R C 0.721 176.866 176.300 -0.259 0.000 1.126 145 R CA 0.981 56.954 56.100 -0.212 0.000 0.963 145 R CB -0.572 29.430 30.300 -0.496 0.000 0.858 145 R HN 0.325 nan 8.270 nan 0.000 0.435 146 Y N -0.686 119.669 120.300 0.092 0.000 2.654 146 Y HA 0.546 5.096 4.550 0.001 0.000 0.328 146 Y C 1.274 177.239 175.900 0.109 0.000 1.174 146 Y CA -1.199 56.977 58.100 0.126 0.000 1.293 146 Y CB 0.264 38.837 38.460 0.188 0.000 1.464 146 Y HN -0.051 nan 8.280 nan 0.000 0.559 147 G N 0.327 109.315 108.800 0.312 0.000 2.355 147 G HA2 0.457 4.418 3.960 0.001 0.000 0.276 147 G HA3 0.457 4.418 3.960 0.001 0.000 0.276 147 G C -1.293 173.723 174.900 0.193 0.000 1.198 147 G CA -0.268 44.960 45.100 0.212 0.000 0.876 147 G HN 0.329 nan 8.290 nan 0.000 0.478 148 V N 2.952 122.960 119.914 0.156 0.000 2.459 148 V HA 0.454 4.574 4.120 0.001 0.000 0.295 148 V C -0.042 176.130 176.094 0.130 0.000 1.029 148 V CA -0.853 61.531 62.300 0.140 0.000 0.874 148 V CB 1.648 33.547 31.823 0.126 0.000 0.985 148 V HN 0.555 nan 8.190 nan 0.000 0.438 149 V N 5.070 125.073 119.914 0.148 0.000 2.384 149 V HA 0.530 4.651 4.120 0.001 0.000 0.287 149 V C -0.143 176.097 176.094 0.243 0.000 1.020 149 V CA -0.226 62.167 62.300 0.156 0.000 0.850 149 V CB 1.530 33.408 31.823 0.092 0.000 0.987 149 V HN 1.025 nan 8.190 nan 0.000 0.436 150 E N 6.754 127.065 120.200 0.185 0.000 2.175 150 E HA 0.563 4.914 4.350 0.001 0.000 0.278 150 E C -1.378 175.332 176.600 0.182 0.000 0.969 150 E CA -0.552 55.928 56.400 0.133 0.000 0.796 150 E CB 1.362 31.092 29.700 0.049 0.000 1.104 150 E HN 0.682 nan 8.360 nan 0.000 0.395 151 F N 1.213 121.116 119.950 -0.078 0.000 2.650 151 F HA 0.479 5.006 4.527 0.000 0.000 0.320 151 F C -0.213 175.532 175.800 -0.092 0.000 1.091 151 F CA -1.353 56.590 58.000 -0.094 0.000 0.962 151 F CB 0.712 39.628 39.000 -0.140 0.000 1.363 151 F HN 0.217 nan 8.300 nan 0.000 0.482 152 D N 0.480 120.944 120.400 0.106 0.000 2.369 152 D HA 0.082 4.723 4.640 0.001 0.000 0.241 152 D C 0.474 176.776 176.300 0.003 0.000 1.271 152 D CA 0.242 54.252 54.000 0.017 0.000 0.942 152 D CB 1.390 42.218 40.800 0.047 0.000 1.129 152 D HN 0.805 nan 8.370 nan 0.000 0.476 153 Q N 0.013 119.794 119.800 -0.031 0.000 2.378 153 Q HA -0.022 4.318 4.340 0.001 0.000 0.205 153 Q C 1.501 177.505 176.000 0.007 0.000 0.954 153 Q CA 0.573 56.361 55.803 -0.025 0.000 0.901 153 Q CB 0.378 29.092 28.738 -0.040 0.000 0.981 153 Q HN 0.232 nan 8.270 nan 0.000 0.483 154 K N -0.753 119.655 120.400 0.013 0.000 2.217 154 K HA 0.027 4.347 4.320 0.001 0.000 0.202 154 K C 1.167 177.766 176.600 -0.001 0.000 1.051 154 K CA 1.117 57.404 56.287 0.001 0.000 0.952 154 K CB 0.281 32.779 32.500 -0.003 0.000 0.736 154 K HN 0.356 nan 8.250 nan 0.000 0.453 155 G N 1.027 109.856 108.800 0.050 0.000 2.154 155 G HA2 -0.177 3.783 3.960 0.001 0.000 0.186 155 G HA3 -0.177 3.783 3.960 0.001 0.000 0.186 155 G C -0.026 174.846 174.900 -0.046 0.000 1.000 155 G CA 0.073 45.170 45.100 -0.005 0.000 0.664 155 G HN 0.205 nan 8.290 nan 0.000 0.513 156 T N 1.692 116.264 114.554 0.030 0.000 2.771 156 T HA 0.668 5.019 4.350 0.001 0.000 0.291 156 T C 0.759 175.502 174.700 0.071 0.000 0.954 156 T CA 0.472 62.582 62.100 0.017 0.000 1.045 156 T CB 1.664 70.543 68.868 0.019 0.000 0.917 156 T HN 1.325 nan 8.240 nan 0.000 0.484 157 A N 2.434 125.276 122.820 0.036 0.000 2.498 157 A HA 0.383 4.703 4.320 0.001 0.000 0.239 157 A C 1.369 179.002 177.584 0.081 0.000 1.068 157 A CA -0.267 51.816 52.037 0.077 0.000 0.766 157 A CB 0.043 19.064 19.000 0.035 0.000 1.003 157 A HN 1.095 nan 8.150 nan 0.000 0.497 158 V N -0.522 119.446 119.914 0.091 0.000 3.485 158 V HA 0.467 4.587 4.120 0.001 0.000 0.280 158 V C 0.299 176.427 176.094 0.058 0.000 1.495 158 V CA 0.981 63.318 62.300 0.061 0.000 1.018 158 V CB -0.734 31.114 31.823 0.041 0.000 0.818 158 V HN 1.641 nan 8.190 nan 0.000 0.436 159 S N 0.039 115.783 115.700 0.072 0.000 2.543 159 S HA 0.756 5.226 4.470 0.001 0.000 0.274 159 S C -1.469 173.181 174.600 0.084 0.000 1.149 159 S CA -0.667 57.575 58.200 0.069 0.000 0.866 159 S CB 1.704 64.937 63.200 0.056 0.000 1.111 159 S HN 0.317 nan 8.310 nan 0.000 0.457 160 L N 1.761 123.034 121.223 0.082 0.000 2.376 160 L HA 0.631 4.971 4.340 0.001 0.000 0.275 160 L C -0.710 176.213 176.870 0.088 0.000 0.987 160 L CA -0.349 54.548 54.840 0.094 0.000 0.828 160 L CB 1.887 44.009 42.059 0.104 0.000 1.249 160 L HN 0.796 nan 8.230 nan 0.000 0.409 161 E N 3.227 123.483 120.200 0.093 0.000 2.241 161 E HA 0.245 4.595 4.350 0.001 0.000 0.263 161 E C -1.181 175.476 176.600 0.095 0.000 0.882 161 E CA -0.867 55.584 56.400 0.084 0.000 0.769 161 E CB 2.398 32.142 29.700 0.072 0.000 1.185 161 E HN 0.352 nan 8.360 nan 0.000 0.415 162 E N 2.893 123.145 120.200 0.088 0.000 2.220 162 E HA 0.023 4.373 4.350 0.001 0.000 0.272 162 E C -0.534 176.112 176.600 0.076 0.000 1.099 162 E CA 0.032 56.486 56.400 0.090 0.000 0.907 162 E CB 0.365 30.112 29.700 0.078 0.000 1.022 162 E HN 0.443 nan 8.360 nan 0.000 0.428 163 K N 1.692 122.143 120.400 0.086 0.000 3.451 163 K HA -0.154 4.167 4.320 0.001 0.000 0.273 163 K C -2.266 174.367 176.600 0.054 0.000 0.944 163 K CA 0.119 56.444 56.287 0.063 0.000 0.734 163 K CB -1.055 31.465 32.500 0.033 0.000 1.437 163 K HN 0.408 nan 8.250 nan 0.000 0.454 164 P HA -0.072 nan 4.420 nan 0.000 0.268 164 P C 0.514 177.839 177.300 0.041 0.000 1.204 164 P CA -0.265 62.866 63.100 0.051 0.000 0.768 164 P CB 0.926 32.660 31.700 0.057 0.000 0.842 165 L N 2.453 123.695 121.223 0.032 0.000 2.156 165 L HA -0.039 4.302 4.340 0.001 0.000 0.208 165 L C 1.410 178.296 176.870 0.025 0.000 1.095 165 L CA 1.898 56.753 54.840 0.025 0.000 0.770 165 L CB -0.810 41.261 42.059 0.020 0.000 0.914 165 L HN 0.425 nan 8.230 nan 0.000 0.439 166 Q N 0.309 120.125 119.800 0.027 0.000 2.788 166 Q HA 0.304 4.644 4.340 0.001 0.000 0.285 166 Q C -2.383 173.635 176.000 0.029 0.000 1.063 166 Q CA -2.222 53.596 55.803 0.024 0.000 0.958 166 Q CB 0.642 29.393 28.738 0.020 0.000 1.211 166 Q HN 0.069 nan 8.270 nan 0.000 0.478 167 P HA -0.088 nan 4.420 nan 0.000 0.260 167 P C -0.113 177.207 177.300 0.033 0.000 1.172 167 P CA 0.218 63.344 63.100 0.042 0.000 0.760 167 P CB 0.774 32.500 31.700 0.043 0.000 0.773 168 K N 0.762 121.185 120.400 0.039 0.000 2.459 168 K HA 0.107 4.427 4.320 0.001 0.000 0.193 168 K C 0.805 177.417 176.600 0.020 0.000 1.030 168 K CA 0.615 56.918 56.287 0.026 0.000 1.026 168 K CB 0.117 32.636 32.500 0.030 0.000 0.809 168 K HN 0.523 nan 8.250 nan 0.000 0.504 169 S N -0.491 115.232 115.700 0.038 0.000 2.615 169 S HA 0.257 4.728 4.470 0.001 0.000 0.268 169 S C -0.796 173.825 174.600 0.036 0.000 1.146 169 S CA -0.785 57.447 58.200 0.052 0.000 0.818 169 S CB 0.773 64.032 63.200 0.099 0.000 1.111 169 S HN 0.035 nan 8.310 nan 0.000 0.465 170 N N 0.616 119.311 118.700 -0.008 0.000 2.268 170 N HA 0.181 4.921 4.740 0.001 0.000 0.204 170 N C -1.239 173.993 175.510 -0.463 0.000 1.124 170 N CA 0.288 53.158 53.050 -0.300 0.000 0.838 170 N CB 0.060 38.157 38.487 -0.649 0.000 0.994 170 N HN 0.530 nan 8.380 nan 0.000 0.489 171 Y N 0.868 121.096 120.300 -0.119 0.000 2.353 171 Y HA 0.443 4.993 4.550 0.000 0.000 0.340 171 Y C 0.458 176.328 175.900 -0.051 0.000 0.972 171 Y CA -0.878 57.183 58.100 -0.065 0.000 1.157 171 Y CB 1.109 39.632 38.460 0.105 0.000 1.157 171 Y HN -0.081 nan 8.280 nan 0.000 0.495 172 A N 3.263 126.049 122.820 -0.056 0.000 2.327 172 A HA 0.567 4.888 4.320 0.001 0.000 0.283 172 A C -0.538 176.981 177.584 -0.108 0.000 1.127 172 A CA -0.636 51.356 52.037 -0.074 0.000 0.810 172 A CB 0.369 19.170 19.000 -0.332 0.000 1.066 172 A HN 0.555 nan 8.150 nan 0.000 0.492 173 V N 3.359 123.255 119.914 -0.030 0.000 2.427 173 V HA 0.294 4.415 4.120 0.001 0.000 0.268 173 V C 1.168 177.153 176.094 -0.182 0.000 1.046 173 V CA 0.279 62.528 62.300 -0.085 0.000 0.970 173 V CB 0.400 32.247 31.823 0.040 0.000 1.001 173 V HN 1.105 nan 8.190 nan 0.000 0.476 174 T N 1.946 116.255 114.554 -0.409 0.000 2.810 174 T HA 0.412 4.762 4.350 0.001 0.000 0.277 174 T C 1.020 175.648 174.700 -0.120 0.000 0.973 174 T CA 0.006 61.814 62.100 -0.487 0.000 0.949 174 T CB 1.415 69.787 68.868 -0.828 0.000 1.075 174 T HN 0.751 nan 8.240 nan 0.000 0.537 175 G N 0.118 109.061 108.800 0.238 0.000 3.639 175 G HA2 0.441 4.402 3.960 0.001 0.000 0.279 175 G HA3 0.441 4.402 3.960 0.001 0.000 0.279 175 G C -0.504 174.602 174.900 0.344 0.000 1.312 175 G CA -0.289 45.062 45.100 0.419 0.000 1.355 175 G HN 0.614 nan 8.290 nan 0.000 0.595 176 L N 0.521 121.640 121.223 -0.173 0.000 2.406 176 L HA 0.739 5.079 4.340 0.001 0.000 0.272 176 L C -1.819 174.768 176.870 -0.471 0.000 0.980 176 L CA -1.574 53.084 54.840 -0.304 0.000 0.831 176 L CB 1.265 42.849 42.059 -0.793 0.000 1.253 176 L HN 0.124 nan 8.230 nan 0.000 0.406 177 Y N 4.382 124.584 120.300 -0.163 0.000 2.492 177 Y HA 0.657 5.207 4.550 0.001 0.000 0.346 177 Y C -1.051 174.571 175.900 -0.463 0.000 0.997 177 Y CA -1.069 56.919 58.100 -0.187 0.000 1.025 177 Y CB 1.818 40.170 38.460 -0.179 0.000 1.263 177 Y HN 0.348 nan 8.280 nan 0.000 0.454 178 F N 2.256 122.007 119.950 -0.331 0.000 2.467 178 F HA 0.611 5.138 4.527 0.001 0.000 0.336 178 F C -0.895 174.571 175.800 -0.558 0.000 1.123 178 F CA -1.325 56.504 58.000 -0.286 0.000 0.964 178 F CB 1.167 40.108 39.000 -0.097 0.000 1.136 178 F HN 0.355 nan 8.300 nan 0.000 0.447 179 Y N 0.998 121.361 120.300 0.105 0.000 2.524 179 Y HA 0.380 4.930 4.550 0.001 0.000 0.344 179 Y C -0.103 175.833 175.900 0.059 0.000 1.012 179 Y CA -1.314 56.775 58.100 -0.018 0.000 1.068 179 Y CB 1.479 39.896 38.460 -0.072 0.000 1.249 179 Y HN 0.556 nan 8.280 nan 0.000 0.468 180 D N -0.488 120.064 120.400 0.253 0.000 2.432 180 D HA 0.055 4.695 4.640 0.001 0.000 0.258 180 D C 0.392 176.800 176.300 0.181 0.000 1.146 180 D CA -0.572 53.547 54.000 0.198 0.000 1.015 180 D CB 0.597 41.504 40.800 0.178 0.000 1.107 180 D HN 0.631 nan 8.370 nan 0.000 0.529 181 N N -0.788 117.984 118.700 0.121 0.000 2.348 181 N HA -0.220 4.520 4.740 0.001 0.000 0.185 181 N C 1.379 176.919 175.510 0.050 0.000 1.019 181 N CA 1.473 54.573 53.050 0.083 0.000 0.880 181 N CB -0.053 38.483 38.487 0.082 0.000 0.965 181 N HN 0.425 nan 8.380 nan 0.000 0.437 182 S N -1.164 114.574 115.700 0.063 0.000 2.547 182 S HA -0.068 4.402 4.470 0.001 0.000 0.235 182 S C 1.855 176.415 174.600 -0.066 0.000 0.980 182 S CA 0.676 58.875 58.200 -0.001 0.000 0.941 182 S CB -0.362 62.826 63.200 -0.020 0.000 0.763 182 S HN 0.210 nan 8.310 nan 0.000 0.532 183 V N 1.409 121.284 119.914 -0.064 0.000 2.453 183 V HA -0.087 4.033 4.120 0.001 0.000 0.247 183 V C 2.276 178.155 176.094 -0.358 0.000 1.048 183 V CA 1.682 63.803 62.300 -0.299 0.000 1.049 183 V CB -0.439 30.975 31.823 -0.682 0.000 0.672 183 V HN 0.489 nan 8.190 nan 0.000 0.457 184 V N 0.334 120.133 119.914 -0.192 0.000 2.332 184 V HA -0.250 3.871 4.120 0.001 0.000 0.248 184 V C 2.575 178.634 176.094 -0.058 0.000 1.055 184 V CA 2.398 64.662 62.300 -0.060 0.000 1.038 184 V CB -0.910 30.918 31.823 0.008 0.000 0.651 184 V HN 0.656 nan 8.190 nan 0.000 0.450 185 E N 0.307 120.465 120.200 -0.070 0.000 2.051 185 E HA -0.188 4.162 4.350 0.001 0.000 0.192 185 E C 2.166 178.718 176.600 -0.080 0.000 0.991 185 E CA 1.661 58.026 56.400 -0.058 0.000 0.799 185 E CB -0.361 29.307 29.700 -0.054 0.000 0.748 185 E HN 0.548 nan 8.360 nan 0.000 0.449 186 M N -0.283 119.240 119.600 -0.129 0.000 2.080 186 M HA -0.176 4.305 4.480 0.001 0.000 0.260 186 M C 2.354 178.600 176.300 -0.090 0.000 1.068 186 M CA 1.782 57.001 55.300 -0.135 0.000 1.109 186 M CB -0.472 32.009 32.600 -0.199 0.000 1.342 186 M HN 0.222 nan 8.290 nan 0.000 0.405 187 A N 0.548 123.313 122.820 -0.092 0.000 1.902 187 A HA -0.168 4.153 4.320 0.001 0.000 0.217 187 A C 2.121 179.709 177.584 0.006 0.000 1.181 187 A CA 1.771 53.800 52.037 -0.014 0.000 0.623 187 A CB -0.535 18.508 19.000 0.073 0.000 0.818 187 A HN 0.416 nan 8.150 nan 0.000 0.443 188 K N -0.129 120.271 120.400 -0.001 0.000 2.063 188 K HA -0.098 4.222 4.320 0.001 0.000 0.208 188 K C 0.584 177.181 176.600 -0.006 0.000 1.048 188 K CA 1.436 57.725 56.287 0.003 0.000 0.928 188 K CB -0.117 32.383 32.500 0.001 0.000 0.713 188 K HN 0.354 nan 8.250 nan 0.000 0.442 189 N N 0.512 119.201 118.700 -0.018 0.000 2.322 189 N HA 0.071 4.811 4.740 0.001 0.000 0.216 189 N C -0.136 175.363 175.510 -0.018 0.000 1.144 189 N CA 0.223 53.262 53.050 -0.019 0.000 0.830 189 N CB 0.310 38.779 38.487 -0.029 0.000 1.034 189 N HN 0.125 nan 8.380 nan 0.000 0.484 198 L N 2.163 123.398 121.223 0.021 0.000 2.361 198 L HA 0.264 4.605 4.340 0.001 0.000 0.278 198 L C 0.229 177.119 176.870 0.034 0.000 1.113 198 L CA 0.308 55.165 54.840 0.028 0.000 0.849 198 L CB -0.103 41.974 42.059 0.030 0.000 1.155 198 L HN 0.429 nan 8.230 nan 0.000 0.452 199 E N 3.116 123.342 120.200 0.042 0.000 2.214 199 E HA 0.293 4.644 4.350 0.001 0.000 0.274 199 E C 1.068 177.706 176.600 0.064 0.000 0.977 199 E CA -0.641 55.790 56.400 0.051 0.000 0.827 199 E CB 1.876 31.610 29.700 0.058 0.000 1.130 199 E HN 0.342 nan 8.360 nan 0.000 0.394 200 I N 0.891 121.495 120.570 0.058 0.000 2.286 200 I HA -0.211 3.960 4.170 0.001 0.000 0.248 200 I C 1.833 178.020 176.117 0.117 0.000 1.115 200 I CA 1.155 62.488 61.300 0.055 0.000 1.392 200 I CB -1.196 36.767 38.000 -0.061 0.000 1.065 200 I HN 0.388 nan 8.210 nan 0.000 0.418 201 T N 1.017 115.648 114.554 0.128 0.000 2.746 201 T HA -0.157 4.193 4.350 0.001 0.000 0.267 201 T C 1.524 176.302 174.700 0.129 0.000 1.039 201 T CA 1.532 63.722 62.100 0.149 0.000 1.142 201 T CB -0.236 68.711 68.868 0.132 0.000 0.866 201 T HN 0.321 nan 8.240 nan 0.000 0.444 202 D N 1.229 121.687 120.400 0.098 0.000 2.092 202 D HA -0.069 4.571 4.640 0.001 0.000 0.193 202 D C 2.152 178.507 176.300 0.092 0.000 0.994 202 D CA 0.912 54.960 54.000 0.079 0.000 0.828 202 D CB -0.394 40.439 40.800 0.054 0.000 0.963 202 D HN 0.338 nan 8.370 nan 0.000 0.450 203 I N 1.256 121.884 120.570 0.096 0.000 2.208 203 I HA -0.274 3.897 4.170 0.001 0.000 0.245 203 I C 1.881 178.157 176.117 0.264 0.000 1.097 203 I CA 1.016 62.382 61.300 0.109 0.000 1.363 203 I CB -0.370 37.645 38.000 0.025 0.000 1.051 203 I HN -0.023 nan 8.210 nan 0.000 0.413 204 N N 0.745 119.613 118.700 0.279 0.000 2.188 204 N HA -0.182 4.559 4.740 0.001 0.000 0.184 204 N C 1.868 177.529 175.510 0.252 0.000 1.018 204 N CA 0.991 54.234 53.050 0.321 0.000 0.858 204 N CB -0.482 38.175 38.487 0.283 0.000 0.989 204 N HN 0.337 nan 8.380 nan 0.000 0.426 205 R N 0.878 121.484 120.500 0.177 0.000 2.120 205 R HA 0.045 4.385 4.340 0.001 0.000 0.234 205 R C 2.028 178.396 176.300 0.112 0.000 1.123 205 R CA 0.726 56.903 56.100 0.128 0.000 0.975 205 R CB -0.144 30.213 30.300 0.095 0.000 0.866 205 R HN 0.171 nan 8.270 nan 0.000 0.446 206 I N -0.164 120.468 120.570 0.102 0.000 2.142 206 I HA -0.324 3.847 4.170 0.001 0.000 0.240 206 I C 1.826 177.964 176.117 0.035 0.000 1.078 206 I CA 1.558 62.875 61.300 0.029 0.000 1.343 206 I CB -0.574 37.398 38.000 -0.045 0.000 1.046 206 I HN 0.214 nan 8.210 nan 0.000 0.405 207 Y N 0.285 120.613 120.300 0.047 0.000 2.151 207 Y HA -0.331 4.219 4.550 0.001 0.000 0.284 207 Y C 2.741 178.665 175.900 0.039 0.000 1.166 207 Y CA 1.977 60.108 58.100 0.051 0.000 1.163 207 Y CB -0.279 38.235 38.460 0.089 0.000 0.974 207 Y HN 0.167 nan 8.280 nan 0.000 0.511 208 M N 0.091 119.817 119.600 0.210 0.000 2.132 208 M HA -0.244 4.237 4.480 0.001 0.000 0.263 208 M C 1.692 178.041 176.300 0.083 0.000 1.065 208 M CA 1.893 57.269 55.300 0.126 0.000 1.122 208 M CB -0.113 32.553 32.600 0.109 0.000 1.365 208 M HN 0.232 nan 8.290 nan 0.000 0.411 209 E N -0.018 120.223 120.200 0.067 0.000 2.265 209 E HA -0.222 4.128 4.350 0.001 0.000 0.196 209 E C 1.661 178.276 176.600 0.024 0.000 0.996 209 E CA 1.163 57.586 56.400 0.038 0.000 0.832 209 E CB -0.051 29.664 29.700 0.025 0.000 0.756 209 E HN 0.712 nan 8.360 nan 0.000 0.491 210 Q N -0.930 118.885 119.800 0.025 0.000 2.360 210 Q HA 0.119 4.460 4.340 0.001 0.000 0.202 210 Q C 1.110 177.131 176.000 0.034 0.000 0.915 210 Q CA 0.382 56.192 55.803 0.012 0.000 0.943 210 Q CB 0.986 29.712 28.738 -0.021 0.000 1.064 210 Q HN 0.358 nan 8.270 nan 0.000 0.511 211 G N 1.806 110.637 108.800 0.052 0.000 2.184 211 G HA2 -0.347 3.614 3.960 0.001 0.000 0.264 211 G HA3 -0.347 3.614 3.960 0.001 0.000 0.264 211 G C 0.697 175.636 174.900 0.065 0.000 0.975 211 G CA 0.340 45.470 45.100 0.050 0.000 0.642 211 G HN 0.331 nan 8.290 nan 0.000 0.536 212 R N -0.786 119.780 120.500 0.110 0.000 2.480 212 R HA 0.414 4.754 4.340 0.001 0.000 0.277 212 R C 0.247 176.644 176.300 0.160 0.000 1.008 212 R CA -0.199 55.989 56.100 0.146 0.000 1.090 212 R CB 0.270 30.695 30.300 0.210 0.000 1.234 212 R HN 0.308 nan 8.270 nan 0.000 0.549 213 L N 0.562 121.848 121.223 0.104 0.000 2.276 213 L HA 0.371 4.711 4.340 0.001 0.000 0.286 213 L C -0.560 176.278 176.870 -0.053 0.000 1.024 213 L CA -0.126 54.731 54.840 0.028 0.000 0.826 213 L CB 1.601 43.706 42.059 0.077 0.000 1.211 213 L HN -0.099 nan 8.230 nan 0.000 0.422 214 S N 3.060 118.686 115.700 -0.124 0.000 2.672 214 S HA 0.761 5.231 4.470 0.001 0.000 0.276 214 S C -0.725 173.690 174.600 -0.308 0.000 1.207 214 S CA -0.595 57.490 58.200 -0.192 0.000 1.002 214 S CB 1.818 64.899 63.200 -0.199 0.000 0.998 214 S HN 0.420 nan 8.310 nan 0.000 0.542 215 V N 1.816 121.469 119.914 -0.435 0.000 2.409 215 V HA 0.567 4.687 4.120 0.001 0.000 0.290 215 V C -0.055 175.601 176.094 -0.730 0.000 1.017 215 V CA -0.857 61.051 62.300 -0.653 0.000 0.841 215 V CB 1.116 32.329 31.823 -1.017 0.000 1.003 215 V HN 0.978 nan 8.190 nan 0.000 0.426 216 A N 6.092 128.404 122.820 -0.848 0.000 2.362 216 A HA 0.691 5.011 4.320 0.001 0.000 0.276 216 A C -0.201 176.951 177.584 -0.720 0.000 1.153 216 A CA -0.184 51.289 52.037 -0.940 0.000 0.813 216 A CB 0.318 18.234 19.000 -1.806 0.000 1.081 216 A HN 0.912 nan 8.150 nan 0.000 0.507 217 M N 3.862 123.167 119.600 -0.491 0.000 2.080 217 M HA 0.454 4.934 4.480 0.001 0.000 0.350 217 M C -0.766 175.408 176.300 -0.209 0.000 1.173 217 M CA 0.040 55.164 55.300 -0.293 0.000 1.052 217 M CB 0.366 32.844 32.600 -0.202 0.000 1.577 217 M HN 0.696 nan 8.290 nan 0.000 0.455 218 M N 4.998 124.506 119.600 -0.154 0.000 2.152 218 M HA 0.358 4.838 4.480 0.001 0.000 0.354 218 M C 0.412 176.718 176.300 0.009 0.000 1.173 218 M CA -0.460 54.616 55.300 -0.373 0.000 1.110 218 M CB 0.685 33.098 32.600 -0.311 0.000 1.366 218 M HN 0.846 nan 8.290 nan 0.000 0.415 219 G N 2.506 111.407 108.800 0.167 0.000 2.695 219 G HA2 0.477 4.437 3.960 0.001 0.000 0.213 219 G HA3 0.477 4.437 3.960 0.001 0.000 0.213 219 G C -0.296 174.733 174.900 0.215 0.000 1.406 219 G CA -0.874 44.329 45.100 0.171 0.000 1.049 219 G HN 0.774 nan 8.290 nan 0.000 0.573 220 R N -0.996 119.561 120.500 0.095 0.000 2.640 220 R HA 0.425 4.765 4.340 0.001 0.000 0.270 220 R C 0.854 177.238 176.300 0.140 0.000 1.024 220 R CA 0.647 56.795 56.100 0.081 0.000 1.085 220 R CB 0.318 30.621 30.300 0.005 0.000 0.963 220 R HN 1.458 nan 8.270 nan 0.000 0.426 221 G N 1.190 110.064 108.800 0.123 0.000 2.307 221 G HA2 -0.254 3.706 3.960 0.001 0.000 0.210 221 G HA3 -0.254 3.706 3.960 0.001 0.000 0.210 221 G C -0.544 174.369 174.900 0.021 0.000 1.005 221 G CA -0.156 44.963 45.100 0.031 0.000 0.634 221 G HN 0.607 nan 8.290 nan 0.000 0.496 222 Y N 1.590 122.034 120.300 0.240 0.000 2.352 222 Y HA 0.689 5.239 4.550 0.001 0.000 0.326 222 Y C 0.656 176.825 175.900 0.447 0.000 1.166 222 Y CA 0.078 58.390 58.100 0.353 0.000 1.182 222 Y CB 1.890 40.604 38.460 0.424 0.000 1.216 222 Y HN 0.513 nan 8.280 nan 0.000 0.474 223 A N 2.430 125.575 122.820 0.541 0.000 2.365 223 A HA 0.694 5.014 4.320 0.001 0.000 0.318 223 A C -2.151 175.473 177.584 0.066 0.000 1.091 223 A CA -0.570 51.613 52.037 0.243 0.000 0.763 223 A CB 0.808 19.802 19.000 -0.009 0.000 1.248 223 A HN 0.797 nan 8.150 nan 0.000 0.442 224 W N 3.392 124.349 121.300 -0.573 0.000 3.042 224 W HA 0.622 5.282 4.660 0.000 0.000 0.337 224 W C -2.491 173.702 176.519 -0.543 0.000 1.086 224 W CA -0.682 56.221 57.345 -0.736 0.000 1.236 224 W CB 1.390 30.115 29.460 -1.225 0.000 1.381 224 W HN 0.486 nan 8.180 nan 0.000 0.472 225 L N 5.796 126.431 121.223 -0.981 0.000 2.385 225 L HA 0.282 4.623 4.340 0.001 0.000 0.273 225 L C -0.610 175.658 176.870 -1.004 0.000 0.990 225 L CA -0.514 53.781 54.840 -0.910 0.000 0.821 225 L CB 1.809 43.568 42.059 -0.500 0.000 1.279 225 L HN 0.454 nan 8.230 nan 0.000 0.412 226 D N 2.186 122.034 120.400 -0.921 0.000 2.456 226 D HA 0.137 4.777 4.640 0.001 0.000 0.219 226 D C -0.359 175.751 176.300 -0.318 0.000 1.126 226 D CA -0.111 53.574 54.000 -0.524 0.000 0.890 226 D CB 0.888 41.450 40.800 -0.397 0.000 1.025 226 D HN 0.402 nan 8.370 nan 0.000 0.511 227 T N 2.803 117.208 114.554 -0.247 0.000 3.455 227 T HA 0.425 4.776 4.350 0.001 0.000 0.286 227 T C 1.070 175.690 174.700 -0.133 0.000 1.157 227 T CA -0.453 61.538 62.100 -0.182 0.000 1.090 227 T CB 0.671 69.444 68.868 -0.159 0.000 1.112 227 T HN 0.440 nan 8.240 nan 0.000 0.779 228 G N 1.673 110.386 108.800 -0.145 0.000 3.581 228 G HA2 0.292 4.252 3.960 0.001 0.000 0.248 228 G HA3 0.292 4.252 3.960 0.001 0.000 0.248 228 G C 0.409 175.201 174.900 -0.180 0.000 1.037 228 G CA -0.271 44.747 45.100 -0.137 0.000 0.902 228 G HN 0.689 nan 8.290 nan 0.000 0.512 229 T N -3.833 110.611 114.554 -0.183 0.000 2.906 229 T HA 0.409 4.759 4.350 0.001 0.000 0.295 229 T C 0.809 175.399 174.700 -0.183 0.000 1.075 229 T CA -0.579 61.388 62.100 -0.221 0.000 1.005 229 T CB 1.777 70.561 68.868 -0.141 0.000 1.136 229 T HN -0.001 nan 8.240 nan 0.000 0.498 230 H N 0.460 119.507 119.070 -0.037 0.000 2.387 230 H HA -0.099 4.458 4.556 0.001 0.000 0.299 230 H C 2.047 177.355 175.328 -0.033 0.000 1.099 230 H CA 2.225 58.257 56.048 -0.026 0.000 1.315 230 H CB -0.084 29.670 29.762 -0.014 0.000 1.380 230 H HN 0.623 nan 8.280 nan 0.000 0.513 231 Q N 0.965 120.807 119.800 0.070 0.000 2.079 231 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 231 Q C 2.530 178.519 176.000 -0.020 0.000 0.974 231 Q CA 1.877 57.693 55.803 0.022 0.000 0.840 231 Q CB -0.121 28.620 28.738 0.005 0.000 0.898 231 Q HN 0.456 nan 8.270 nan 0.000 0.430 232 S N -0.730 114.937 115.700 -0.055 0.000 2.436 232 S HA -0.069 4.401 4.470 0.001 0.000 0.228 232 S C 1.799 176.343 174.600 -0.093 0.000 1.014 232 S CA 0.707 58.850 58.200 -0.095 0.000 0.950 232 S CB -0.416 62.699 63.200 -0.142 0.000 0.784 232 S HN 0.348 nan 8.310 nan 0.000 0.504 233 L N 1.820 123.003 121.223 -0.066 0.000 1.994 233 L HA 0.168 4.508 4.340 0.001 0.000 0.208 233 L C 2.205 179.061 176.870 -0.023 0.000 1.071 233 L CA 1.634 56.446 54.840 -0.047 0.000 0.745 233 L CB -0.819 41.234 42.059 -0.011 0.000 0.892 233 L HN 0.463 nan 8.230 nan 0.000 0.431 234 I N -1.014 119.556 120.570 0.000 0.000 2.394 234 I HA -0.250 3.920 4.170 0.001 0.000 0.251 234 I C 2.229 178.342 176.117 -0.008 0.000 1.136 234 I CA 1.013 62.317 61.300 0.007 0.000 1.425 234 I CB 0.007 38.018 38.000 0.018 0.000 1.079 234 I HN 0.437 nan 8.210 nan 0.000 0.425 235 E N 0.662 120.848 120.200 -0.024 0.000 2.106 235 E HA -0.208 4.143 4.350 0.001 0.000 0.192 235 E C 2.213 178.802 176.600 -0.018 0.000 0.984 235 E CA 1.211 57.593 56.400 -0.029 0.000 0.806 235 E CB -0.109 29.556 29.700 -0.057 0.000 0.750 235 E HN 0.593 nan 8.360 nan 0.000 0.458 236 A N 0.767 123.559 122.820 -0.047 0.000 1.873 236 A HA -0.135 4.185 4.320 0.001 0.000 0.215 236 A C 2.342 179.928 177.584 0.003 0.000 1.186 236 A CA 1.373 53.386 52.037 -0.039 0.000 0.616 236 A CB -0.411 18.508 19.000 -0.135 0.000 0.823 236 A HN 0.092 nan 8.150 nan 0.000 0.442 237 S N 0.586 116.281 115.700 -0.009 0.000 2.370 237 S HA -0.168 4.302 4.470 0.001 0.000 0.226 237 S C 1.940 176.515 174.600 -0.041 0.000 1.033 237 S CA 1.458 59.672 58.200 0.024 0.000 1.011 237 S CB -0.456 62.781 63.200 0.062 0.000 0.852 237 S HN 0.643 nan 8.310 nan 0.000 0.457 238 N N 0.642 119.322 118.700 -0.033 0.000 2.223 238 N HA -0.038 4.702 4.740 0.001 0.000 0.185 238 N C 1.404 176.873 175.510 -0.069 0.000 1.016 238 N CA 0.799 53.808 53.050 -0.068 0.000 0.863 238 N CB -0.439 38.033 38.487 -0.025 0.000 0.983 238 N HN 0.431 nan 8.380 nan 0.000 0.429 239 F N 1.796 121.654 119.950 -0.154 0.000 2.128 239 F HA -0.037 4.490 4.527 0.001 0.000 0.295 239 F C 1.976 177.652 175.800 -0.206 0.000 1.100 239 F CA 0.847 58.747 58.000 -0.166 0.000 1.260 239 F CB -0.265 38.640 39.000 -0.158 0.000 1.009 239 F HN -0.156 nan 8.300 nan 0.000 0.476 240 I N 1.255 121.614 120.570 -0.352 0.000 2.163 240 I HA -0.270 3.901 4.170 0.001 0.000 0.243 240 I C 2.796 178.628 176.117 -0.474 0.000 1.085 240 I CA 1.526 62.575 61.300 -0.420 0.000 1.347 240 I CB -2.212 35.751 38.000 -0.063 0.000 1.044 240 I HN 0.270 nan 8.210 nan 0.000 0.408 241 A N 0.205 122.669 122.820 -0.593 0.000 1.908 241 A HA -0.208 4.113 4.320 0.001 0.000 0.218 241 A C 2.460 179.746 177.584 -0.497 0.000 1.181 241 A CA 2.475 53.975 52.037 -0.894 0.000 0.627 241 A CB -1.077 17.313 19.000 -1.017 0.000 0.818 241 A HN 0.424 nan 8.150 nan 0.000 0.445 242 T N 0.338 114.666 114.554 -0.378 0.000 2.701 242 T HA -0.086 4.265 4.350 0.001 0.000 0.263 242 T C 1.826 176.361 174.700 -0.277 0.000 1.040 242 T CA 1.397 63.340 62.100 -0.261 0.000 1.147 242 T CB -0.278 68.489 68.868 -0.169 0.000 0.865 242 T HN 0.288 nan 8.240 nan 0.000 0.426 243 I N 1.723 122.037 120.570 -0.427 0.000 2.163 243 I HA -0.127 4.043 4.170 0.001 0.000 0.243 243 I C 2.440 178.403 176.117 -0.258 0.000 1.085 243 I CA 1.507 62.567 61.300 -0.401 0.000 1.347 243 I CB -1.230 36.335 38.000 -0.726 0.000 1.044 243 I HN 0.418 nan 8.210 nan 0.000 0.408 244 E N 0.215 120.249 120.200 -0.277 0.000 2.072 244 E HA -0.254 4.096 4.350 0.001 0.000 0.191 244 E C 2.084 178.610 176.600 -0.123 0.000 0.985 244 E CA 1.204 57.493 56.400 -0.185 0.000 0.801 244 E CB -0.133 29.463 29.700 -0.172 0.000 0.750 244 E HN 0.553 nan 8.360 nan 0.000 0.452 245 E N 0.768 120.884 120.200 -0.140 0.000 2.107 245 E HA -0.148 4.202 4.350 0.001 0.000 0.191 245 E C 2.114 178.680 176.600 -0.057 0.000 0.982 245 E CA 0.631 56.981 56.400 -0.083 0.000 0.809 245 E CB 0.251 29.892 29.700 -0.098 0.000 0.756 245 E HN 0.028 nan 8.360 nan 0.000 0.459 246 R N -0.184 120.272 120.500 -0.073 0.000 2.127 246 R HA 0.042 4.383 4.340 0.001 0.000 0.217 246 R C 1.683 177.970 176.300 -0.021 0.000 1.074 246 R CA 0.820 56.894 56.100 -0.043 0.000 0.991 246 R CB 0.077 30.348 30.300 -0.048 0.000 0.895 246 R HN 0.321 nan 8.270 nan 0.000 0.450 247 Q N -0.744 119.040 119.800 -0.026 0.000 2.217 247 Q HA 0.177 4.518 4.340 0.001 0.000 0.217 247 Q C 0.239 176.253 176.000 0.024 0.000 0.844 247 Q CA 0.247 56.053 55.803 0.005 0.000 0.957 247 Q CB 1.358 30.104 28.738 0.015 0.000 1.127 247 Q HN 0.419 nan 8.270 nan 0.000 0.503 248 G N 1.985 110.796 108.800 0.019 0.000 2.273 248 G HA2 -0.240 3.720 3.960 0.001 0.000 0.280 248 G HA3 -0.240 3.720 3.960 0.001 0.000 0.280 248 G C -0.274 174.702 174.900 0.127 0.000 1.047 248 G CA 0.794 45.935 45.100 0.068 0.000 0.869 248 G HN 0.275 nan 8.290 nan 0.000 0.502 249 L N -4.240 117.013 121.223 0.050 0.000 2.393 249 L HA 0.906 5.247 4.340 0.001 0.000 0.260 249 L C -0.298 176.485 176.870 -0.144 0.000 1.002 249 L CA -1.861 53.020 54.840 0.068 0.000 0.818 249 L CB 1.245 43.356 42.059 0.086 0.000 1.369 249 L HN -0.026 nan 8.230 nan 0.000 0.412 250 K N 0.968 121.201 120.400 -0.277 0.000 2.130 250 K HA 0.692 5.012 4.320 0.001 0.000 0.268 250 K C -1.117 175.402 176.600 -0.136 0.000 0.983 250 K CA -0.886 55.175 56.287 -0.376 0.000 0.893 250 K CB 2.196 34.283 32.500 -0.689 0.000 1.066 250 K HN 0.520 nan 8.250 nan 0.000 0.450 251 V N 2.348 122.212 119.914 -0.085 0.000 2.407 251 V HA 0.019 4.140 4.120 0.001 0.000 0.278 251 V C 0.153 176.247 176.094 0.001 0.000 1.037 251 V CA -0.348 61.986 62.300 0.057 0.000 0.900 251 V CB 1.134 33.011 31.823 0.091 0.000 0.983 251 V HN 0.988 nan 8.190 nan 0.000 0.459 252 S N 2.137 117.841 115.700 0.007 0.000 3.628 252 S HA -0.197 4.273 4.470 0.001 0.000 0.373 252 S C 0.218 174.680 174.600 -0.230 0.000 0.968 252 S CA 0.622 58.748 58.200 -0.124 0.000 1.215 252 S CB -1.100 61.981 63.200 -0.197 0.000 0.912 252 S HN 1.017 nan 8.310 nan 0.000 0.495 253 C N 2.257 121.446 119.300 -0.184 0.000 2.200 253 C HA 0.462 4.923 4.460 0.001 0.000 0.328 253 C C -0.536 174.292 174.990 -0.271 0.000 1.148 253 C CA -2.080 56.825 59.018 -0.189 0.000 1.624 253 C CB -0.094 27.508 27.740 -0.230 0.000 2.167 253 C HN 0.397 nan 8.230 nan 0.000 0.484 254 P HA -0.103 nan 4.420 nan 0.000 0.216 254 P C 1.109 177.942 177.300 -0.778 0.000 1.150 254 P CA 1.499 64.097 63.100 -0.837 0.000 0.837 254 P CB 0.260 30.912 31.700 -1.747 0.000 0.786 255 E N -0.334 119.517 120.200 -0.582 0.000 2.072 255 E HA -0.192 4.158 4.350 0.001 0.000 0.191 255 E C 2.065 178.623 176.600 -0.071 0.000 0.985 255 E CA 1.046 57.296 56.400 -0.250 0.000 0.801 255 E CB -0.665 29.069 29.700 0.056 0.000 0.750 255 E HN 0.418 nan 8.360 nan 0.000 0.452 256 E N 0.591 120.766 120.200 -0.041 0.000 2.077 256 E HA -0.188 4.162 4.350 0.001 0.000 0.193 256 E C 1.966 178.558 176.600 -0.015 0.000 0.989 256 E CA 0.996 57.427 56.400 0.051 0.000 0.800 256 E CB -0.077 29.681 29.700 0.097 0.000 0.746 256 E HN 0.250 nan 8.360 nan 0.000 0.452 257 I N 1.056 121.542 120.570 -0.141 0.000 2.202 257 I HA -0.230 3.940 4.170 0.001 0.000 0.242 257 I C 2.614 178.516 176.117 -0.359 0.000 1.091 257 I CA 1.014 62.180 61.300 -0.223 0.000 1.368 257 I CB -0.331 37.533 38.000 -0.227 0.000 1.058 257 I HN 0.190 nan 8.210 nan 0.000 0.410 258 A N 0.494 123.134 122.820 -0.300 0.000 1.978 258 A HA -0.261 4.060 4.320 0.001 0.000 0.220 258 A C 2.206 179.698 177.584 -0.153 0.000 1.170 258 A CA 1.575 53.444 52.037 -0.280 0.000 0.636 258 A CB -0.859 18.188 19.000 0.078 0.000 0.810 258 A HN 0.480 nan 8.150 nan 0.000 0.448 259 F N 0.414 120.264 119.950 -0.166 0.000 2.128 259 F HA -0.033 4.494 4.527 0.000 0.000 0.295 259 F C 2.264 177.988 175.800 -0.127 0.000 1.100 259 F CA 1.372 59.317 58.000 -0.092 0.000 1.260 259 F CB -0.137 38.834 39.000 -0.049 0.000 1.009 259 F HN 0.032 nan 8.300 nan 0.000 0.476 260 R N 0.817 121.134 120.500 -0.305 0.000 2.189 260 R HA -0.038 4.302 4.340 0.001 0.000 0.223 260 R C 1.538 177.621 176.300 -0.362 0.000 1.092 260 R CA 0.916 56.787 56.100 -0.381 0.000 0.989 260 R CB -0.619 29.572 30.300 -0.181 0.000 0.876 260 R HN 0.377 nan 8.270 nan 0.000 0.457 261 K N 0.685 120.826 120.400 -0.432 0.000 2.387 261 K HA 0.092 4.412 4.320 0.001 0.000 0.198 261 K C -0.216 176.231 176.600 -0.256 0.000 1.022 261 K CA -0.216 55.819 56.287 -0.420 0.000 1.128 261 K CB 0.280 32.332 32.500 -0.748 0.000 0.853 261 K HN 0.017 nan 8.250 nan 0.000 0.523 262 N N 0.287 118.845 118.700 -0.236 0.000 2.725 262 N HA -0.203 4.537 4.740 0.001 0.000 0.249 262 N C 0.177 175.827 175.510 0.234 0.000 1.103 262 N CA 0.880 53.904 53.050 -0.042 0.000 0.707 262 N CB -1.968 36.504 38.487 -0.025 0.000 1.043 262 N HN 0.347 nan 8.380 nan 0.000 0.553 263 F N 0.025 119.988 119.950 0.021 0.000 2.325 263 F HA 0.058 4.585 4.527 0.001 0.000 0.299 263 F C 1.590 177.448 175.800 0.097 0.000 1.090 263 F CA 0.266 58.303 58.000 0.062 0.000 1.392 263 F CB 0.129 39.179 39.000 0.083 0.000 1.053 263 F HN 0.156 nan 8.300 nan 0.000 0.521 264 I N -2.081 118.668 120.570 0.298 0.000 3.006 264 I HA 0.413 4.583 4.170 0.001 0.000 0.306 264 I C -1.258 175.030 176.117 0.286 0.000 1.250 264 I CA -1.324 60.135 61.300 0.265 0.000 0.996 264 I CB 1.972 40.147 38.000 0.291 0.000 1.261 264 I HN -0.180 nan 8.210 nan 0.000 0.442 265 N N 2.734 121.589 118.700 0.259 0.000 2.530 265 N HA 0.549 5.289 4.740 0.001 0.000 0.283 265 N C 0.676 176.367 175.510 0.302 0.000 1.238 265 N CA -0.202 53.027 53.050 0.299 0.000 0.971 265 N CB 0.961 39.555 38.487 0.178 0.000 1.195 265 N HN 0.802 nan 8.380 nan 0.000 0.583 266 A N -0.962 122.022 122.820 0.273 0.000 2.019 266 A HA -0.158 4.163 4.320 0.001 0.000 0.219 266 A C 1.884 179.452 177.584 -0.027 0.000 1.164 266 A CA 1.072 53.115 52.037 0.010 0.000 0.644 266 A CB -0.661 18.368 19.000 0.048 0.000 0.805 266 A HN 0.657 nan 8.150 nan 0.000 0.449 267 Q N -0.185 119.639 119.800 0.041 0.000 2.016 267 Q HA -0.211 4.130 4.340 0.001 0.000 0.200 267 Q C 2.138 178.160 176.000 0.036 0.000 0.978 267 Q CA 1.837 57.658 55.803 0.031 0.000 0.833 267 Q CB -0.515 28.250 28.738 0.045 0.000 0.895 267 Q HN 0.840 nan 8.270 nan 0.000 0.427 268 Q N 0.029 119.870 119.800 0.069 0.000 2.170 268 Q HA -0.102 4.238 4.340 0.001 0.000 0.203 268 Q C 2.248 178.297 176.000 0.081 0.000 0.976 268 Q CA 1.211 57.066 55.803 0.087 0.000 0.858 268 Q CB -0.065 28.751 28.738 0.130 0.000 0.907 268 Q HN 0.127 nan 8.270 nan 0.000 0.433 269 V N 0.787 120.723 119.914 0.037 0.000 2.307 269 V HA -0.257 3.863 4.120 0.001 0.000 0.245 269 V C 2.073 178.160 176.094 -0.012 0.000 1.045 269 V CA 1.618 63.909 62.300 -0.016 0.000 1.024 269 V CB -0.385 31.300 31.823 -0.229 0.000 0.651 269 V HN 0.345 nan 8.190 nan 0.000 0.449 270 I N -0.065 120.485 120.570 -0.034 0.000 2.264 270 I HA -0.248 3.922 4.170 0.001 0.000 0.248 270 I C 2.539 178.663 176.117 0.013 0.000 1.111 270 I CA 1.619 62.908 61.300 -0.018 0.000 1.382 270 I CB -0.417 37.569 38.000 -0.023 0.000 1.060 270 I HN 0.410 nan 8.210 nan 0.000 0.418 271 E N 0.577 120.792 120.200 0.024 0.000 2.106 271 E HA -0.180 4.170 4.350 0.001 0.000 0.192 271 E C 2.312 178.937 176.600 0.043 0.000 0.984 271 E CA 1.103 57.521 56.400 0.030 0.000 0.806 271 E CB -0.145 29.574 29.700 0.031 0.000 0.750 271 E HN 0.520 nan 8.360 nan 0.000 0.458 272 L N 0.570 121.835 121.223 0.070 0.000 2.156 272 L HA -0.048 4.292 4.340 0.001 0.000 0.208 272 L C 2.486 179.414 176.870 0.096 0.000 1.095 272 L CA 0.692 55.595 54.840 0.104 0.000 0.770 272 L CB -0.308 41.865 42.059 0.190 0.000 0.914 272 L HN 0.085 nan 8.230 nan 0.000 0.439 273 A N 0.246 123.115 122.820 0.081 0.000 2.168 273 A HA -0.003 4.318 4.320 0.001 0.000 0.215 273 A C 2.320 179.935 177.584 0.053 0.000 1.152 273 A CA 1.139 53.225 52.037 0.082 0.000 0.716 273 A CB -0.912 18.125 19.000 0.062 0.000 0.794 273 A HN 0.423 nan 8.150 nan 0.000 0.465 274 G N 1.020 109.843 108.800 0.037 0.000 2.545 274 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 274 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 274 G C -0.240 174.670 174.900 0.016 0.000 1.218 274 G CA 1.307 46.421 45.100 0.023 0.000 0.787 274 G HN 0.500 nan 8.290 nan 0.000 0.571 275 P HA 0.016 nan 4.420 nan 0.000 0.223 275 P C 1.308 178.599 177.300 -0.014 0.000 1.144 275 P CA 0.818 63.916 63.100 -0.005 0.000 0.783 275 P CB -0.081 31.613 31.700 -0.010 0.000 0.771 276 L N -1.472 119.749 121.223 -0.003 0.000 2.769 276 L HA 0.167 4.507 4.340 0.001 0.000 0.240 276 L C 1.825 178.718 176.870 0.039 0.000 1.163 276 L CA 0.237 55.072 54.840 -0.008 0.000 0.962 276 L CB -0.546 41.490 42.059 -0.038 0.000 1.258 276 L HN -0.035 nan 8.230 nan 0.000 0.513 277 S N -0.851 114.868 115.700 0.033 0.000 2.515 277 S HA -0.095 4.375 4.470 0.001 0.000 0.231 277 S C 1.666 176.286 174.600 0.033 0.000 0.987 277 S CA 0.551 58.775 58.200 0.039 0.000 0.936 277 S CB -0.145 63.071 63.200 0.028 0.000 0.766 277 S HN 0.400 nan 8.310 nan 0.000 0.528 278 K N 1.370 121.783 120.400 0.022 0.000 2.487 278 K HA 0.115 4.435 4.320 0.001 0.000 0.192 278 K C 0.194 176.809 176.600 0.024 0.000 1.027 278 K CA 0.401 56.698 56.287 0.017 0.000 1.054 278 K CB 0.008 32.510 32.500 0.004 0.000 0.824 278 K HN 0.778 nan 8.250 nan 0.000 0.510 279 N N -2.087 116.637 118.700 0.040 0.000 3.102 279 N HA 0.100 4.840 4.740 0.001 0.000 0.299 279 N C -0.295 175.268 175.510 0.088 0.000 1.482 279 N CA -0.684 52.397 53.050 0.052 0.000 0.785 279 N CB 0.368 38.877 38.487 0.036 0.000 1.680 279 N HN -0.358 nan 8.380 nan 0.000 0.594 280 D N -1.315 119.141 120.400 0.093 0.000 2.269 280 D HA -0.057 4.583 4.640 0.001 0.000 0.208 280 D C 1.032 177.429 176.300 0.163 0.000 0.963 280 D CA 0.808 54.875 54.000 0.112 0.000 0.864 280 D CB -0.312 40.542 40.800 0.089 0.000 0.936 280 D HN 0.531 nan 8.370 nan 0.000 0.505 281 Y N 1.388 121.705 120.300 0.028 0.000 2.097 281 Y HA -0.210 4.341 4.550 0.001 0.000 0.282 281 Y C 2.472 178.430 175.900 0.097 0.000 1.152 281 Y CA 1.801 59.925 58.100 0.040 0.000 1.136 281 Y CB -0.196 38.263 38.460 -0.001 0.000 0.975 281 Y HN 0.013 nan 8.280 nan 0.000 0.498 282 G N -0.152 108.851 108.800 0.338 0.000 2.418 282 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 282 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 282 G C 1.552 176.551 174.900 0.166 0.000 1.158 282 G CA 1.079 46.312 45.100 0.221 0.000 0.771 282 G HN 0.353 nan 8.290 nan 0.000 0.545 283 K N -0.858 119.629 120.400 0.146 0.000 2.097 283 K HA -0.027 4.293 4.320 0.001 0.000 0.205 283 K C 2.141 178.801 176.600 0.099 0.000 1.050 283 K CA 0.903 57.248 56.287 0.097 0.000 0.938 283 K CB -0.297 32.253 32.500 0.084 0.000 0.718 283 K HN 0.405 nan 8.250 nan 0.000 0.442 284 Y N 2.044 122.352 120.300 0.014 0.000 2.097 284 Y HA -0.232 4.318 4.550 0.001 0.000 0.282 284 Y C 1.819 177.700 175.900 -0.031 0.000 1.152 284 Y CA 1.472 59.558 58.100 -0.023 0.000 1.136 284 Y CB -0.293 38.125 38.460 -0.070 0.000 0.975 284 Y HN -0.093 nan 8.280 nan 0.000 0.498 285 L N -0.339 120.958 121.223 0.123 0.000 2.129 285 L HA -0.293 4.047 4.340 0.001 0.000 0.212 285 L C 2.410 179.204 176.870 -0.127 0.000 1.087 285 L CA 1.362 56.202 54.840 0.000 0.000 0.757 285 L CB -0.700 41.428 42.059 0.114 0.000 0.896 285 L HN 0.355 nan 8.230 nan 0.000 0.434 286 L N -0.580 120.598 121.223 -0.076 0.000 2.044 286 L HA -0.174 4.167 4.340 0.001 0.000 0.205 286 L C 2.623 179.415 176.870 -0.130 0.000 1.075 286 L CA 1.272 56.058 54.840 -0.092 0.000 0.747 286 L CB -0.413 41.623 42.059 -0.038 0.000 0.903 286 L HN 0.168 nan 8.230 nan 0.000 0.435 287 K N -0.173 120.139 120.400 -0.146 0.000 2.097 287 K HA -0.221 4.100 4.320 0.001 0.000 0.206 287 K C 2.124 178.595 176.600 -0.216 0.000 1.049 287 K CA 1.606 57.796 56.287 -0.161 0.000 0.933 287 K CB -0.213 32.190 32.500 -0.161 0.000 0.717 287 K HN 0.266 nan 8.250 nan 0.000 0.442 288 M N 1.380 120.776 119.600 -0.339 0.000 2.080 288 M HA -0.147 4.333 4.480 0.001 0.000 0.260 288 M C 1.725 177.910 176.300 -0.192 0.000 1.068 288 M CA 1.825 56.941 55.300 -0.307 0.000 1.109 288 M CB -0.086 32.283 32.600 -0.386 0.000 1.342 288 M HN 0.049 nan 8.290 nan 0.000 0.405 289 V N -0.694 119.055 119.914 -0.275 0.000 3.623 289 V HA 0.137 4.257 4.120 0.001 0.000 0.274 289 V C 0.356 176.388 176.094 -0.103 0.000 1.244 289 V CA 0.755 62.882 62.300 -0.287 0.000 1.182 289 V CB -2.066 29.508 31.823 -0.414 0.000 0.925 289 V HN 0.607 nan 8.190 nan 0.000 0.462 290 K N 0.000 120.356 120.400 -0.073 0.000 2.780 290 K HA 0.000 4.320 4.320 0.001 0.000 0.191 290 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 290 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543