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 2qs4_1_C DATA FIRST_RESID 4 DATA SEQUENCE RTLIVTTILE EPYVMYRKSD KPLYGNDRFE GYCLDLLKEL SNILGFLYDV DATA SEQUENCE KLVPDGKYGA QNDKGEWNGM VKELIDHRAD LAVAPLTITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKGTPIDSA DDLAKQTKIE YGAVRDGSTM TFFKKSKIST DATA SEQUENCE YEKMWAFMSS RQQSALVKNS DEGIQRVLTT DYALLMESTS IEYVTQRNCN DATA SEQUENCE LTQIGGLIDS KGYGVGTPIG SPYRDKITIA ILQLQEEGKL HMMKEKWWRG DATA SEQUENCE N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.351 176.300 0.085 0.000 0.893 4 R CA 0.000 56.151 56.100 0.085 0.000 0.921 4 R CB 0.000 30.358 30.300 0.096 0.000 0.687 5 T N 1.566 116.160 114.554 0.067 0.000 2.791 5 T HA 0.531 4.877 4.350 -0.006 0.000 0.288 5 T C -0.267 174.469 174.700 0.059 0.000 0.999 5 T CA -0.726 61.419 62.100 0.075 0.000 0.952 5 T CB 0.495 69.393 68.868 0.051 0.000 0.938 5 T HN 0.196 nan 8.240 nan 0.000 0.444 6 L N 3.749 125.010 121.223 0.062 0.000 2.426 6 L HA 0.363 4.700 4.340 -0.006 0.000 0.271 6 L C 0.154 177.034 176.870 0.016 0.000 1.169 6 L CA -0.804 54.007 54.840 -0.049 0.000 0.836 6 L CB 0.367 42.254 42.059 -0.287 0.000 1.112 6 L HN 0.396 nan 8.230 nan 0.000 0.465 7 I N 3.771 124.327 120.570 -0.024 0.000 2.342 7 I HA 0.212 4.378 4.170 -0.006 0.000 0.291 7 I C 0.095 176.184 176.117 -0.046 0.000 1.010 7 I CA -0.334 60.965 61.300 -0.003 0.000 1.308 7 I CB 1.419 39.416 38.000 -0.005 0.000 1.400 7 I HN 0.176 nan 8.210 nan 0.000 0.488 8 V N 5.557 125.459 119.914 -0.020 0.000 2.347 8 V HA 0.242 4.358 4.120 -0.006 0.000 0.280 8 V C 0.551 176.589 176.094 -0.094 0.000 1.021 8 V CA -0.568 61.686 62.300 -0.077 0.000 0.847 8 V CB 1.567 33.346 31.823 -0.074 0.000 0.990 8 V HN 0.825 nan 8.190 nan 0.000 0.444 9 T N 3.961 118.444 114.554 -0.119 0.000 2.897 9 T HA 0.530 4.877 4.350 -0.006 0.000 0.294 9 T C -0.066 174.527 174.700 -0.178 0.000 1.004 9 T CA 0.350 62.366 62.100 -0.139 0.000 1.106 9 T CB 1.041 69.831 68.868 -0.129 0.000 0.949 9 T HN 0.935 nan 8.240 nan 0.000 0.520 10 T N 3.384 117.802 114.554 -0.228 0.000 2.671 10 T HA 0.688 5.034 4.350 -0.006 0.000 0.300 10 T C -1.844 172.659 174.700 -0.329 0.000 1.238 10 T CA -0.657 61.279 62.100 -0.274 0.000 1.020 10 T CB 1.051 69.738 68.868 -0.301 0.000 1.503 10 T HN 0.675 nan 8.240 nan 0.000 0.497 11 I N 1.440 121.794 120.570 -0.359 0.000 2.752 11 I HA 0.498 4.665 4.170 -0.006 0.000 0.295 11 I C -1.266 174.662 176.117 -0.316 0.000 1.219 11 I CA -1.158 59.914 61.300 -0.380 0.000 1.030 11 I CB 1.683 39.339 38.000 -0.572 0.000 1.259 11 I HN 0.613 nan 8.210 nan 0.000 0.423 12 L N 6.005 127.063 121.223 -0.275 0.000 2.462 12 L HA 0.277 4.613 4.340 -0.006 0.000 0.272 12 L C -0.477 176.328 176.870 -0.109 0.000 1.166 12 L CA 0.650 55.365 54.840 -0.208 0.000 0.880 12 L CB 0.146 42.088 42.059 -0.195 0.000 1.142 12 L HN 0.490 nan 8.230 nan 0.000 0.473 13 E N 2.625 122.794 120.200 -0.051 0.000 2.522 13 E HA 0.119 4.465 4.350 -0.006 0.000 0.315 13 E C -1.112 175.527 176.600 0.064 0.000 0.917 13 E CA -0.472 55.957 56.400 0.049 0.000 0.796 13 E CB 1.120 30.881 29.700 0.101 0.000 1.323 13 E HN 0.498 nan 8.360 nan 0.000 0.397 14 E N 5.351 125.517 120.200 -0.056 0.000 2.338 14 E HA 0.264 4.610 4.350 -0.006 0.000 0.272 14 E C -1.691 174.536 176.600 -0.621 0.000 1.029 14 E CA -1.681 54.560 56.400 -0.265 0.000 0.872 14 E CB 0.850 30.413 29.700 -0.228 0.000 1.015 14 E HN 0.290 nan 8.360 nan 0.000 0.417 15 P HA 0.064 nan 4.420 nan 0.000 0.266 15 P C -0.244 176.691 177.300 -0.608 0.000 1.561 15 P CA 0.007 62.704 63.100 -0.671 0.000 1.089 15 P CB -0.022 31.306 31.700 -0.619 0.000 1.534 16 Y N 0.107 120.245 120.300 -0.269 0.000 2.163 16 Y HA -0.017 4.529 4.550 -0.005 0.000 0.288 16 Y C 1.385 177.136 175.900 -0.250 0.000 1.136 16 Y CA 0.934 58.953 58.100 -0.135 0.000 1.147 16 Y CB -0.303 38.153 38.460 -0.006 0.000 0.987 16 Y HN -0.236 nan 8.280 nan 0.000 0.509 17 V N 1.246 121.118 119.914 -0.070 0.000 2.567 17 V HA 0.359 4.475 4.120 -0.006 0.000 0.298 17 V C -0.628 175.381 176.094 -0.143 0.000 1.047 17 V CA -0.929 61.278 62.300 -0.155 0.000 0.880 17 V CB 1.680 33.375 31.823 -0.212 0.000 1.009 17 V HN 0.106 nan 8.190 nan 0.000 0.429 18 M N 3.346 122.890 119.600 -0.093 0.000 2.550 18 M HA 0.587 5.063 4.480 -0.006 0.000 0.292 18 M C -1.461 174.892 176.300 0.088 0.000 1.221 18 M CA -0.750 54.536 55.300 -0.023 0.000 0.873 18 M CB 2.906 35.516 32.600 0.015 0.000 1.727 18 M HN 0.486 nan 8.290 nan 0.000 0.459 19 Y N 1.367 121.754 120.300 0.145 0.000 2.526 19 Y HA 0.185 4.731 4.550 -0.006 0.000 0.330 19 Y C 0.677 176.609 175.900 0.054 0.000 1.156 19 Y CA 0.262 58.422 58.100 0.099 0.000 1.419 19 Y CB 0.250 38.737 38.460 0.045 0.000 1.250 19 Y HN 0.480 nan 8.280 nan 0.000 0.540 20 R N 4.124 124.739 120.500 0.191 0.000 2.442 20 R HA 0.122 4.458 4.340 -0.006 0.000 0.291 20 R C -0.325 176.023 176.300 0.079 0.000 1.069 20 R CA -0.761 55.411 56.100 0.120 0.000 1.022 20 R CB 0.366 30.711 30.300 0.075 0.000 0.976 20 R HN 0.699 nan 8.270 nan 0.000 0.443 21 K N 1.841 122.286 120.400 0.076 0.000 2.401 21 K HA 0.161 4.477 4.320 -0.006 0.000 0.278 21 K C -0.651 175.957 176.600 0.013 0.000 1.018 21 K CA -0.321 55.990 56.287 0.041 0.000 0.981 21 K CB 1.281 33.808 32.500 0.045 0.000 0.933 21 K HN 0.389 nan 8.250 nan 0.000 0.477 22 S N 0.647 116.340 115.700 -0.012 0.000 2.547 22 S HA 0.150 4.616 4.470 -0.006 0.000 0.270 22 S C -0.930 173.651 174.600 -0.031 0.000 1.150 22 S CA -0.637 57.547 58.200 -0.026 0.000 0.850 22 S CB 1.156 64.324 63.200 -0.053 0.000 1.118 22 S HN 0.839 nan 8.310 nan 0.000 0.461 23 D N 1.824 122.209 120.400 -0.024 0.000 2.360 23 D HA 0.176 4.812 4.640 -0.006 0.000 0.210 23 D C 0.309 176.592 176.300 -0.028 0.000 1.047 23 D CA 0.261 54.247 54.000 -0.023 0.000 0.854 23 D CB -0.027 40.766 40.800 -0.012 0.000 0.936 23 D HN 0.629 nan 8.370 nan 0.000 0.514 24 K N -0.669 119.709 120.400 -0.036 0.000 2.482 24 K HA 0.620 4.936 4.320 -0.006 0.000 0.257 24 K C -3.232 173.318 176.600 -0.082 0.000 0.969 24 K CA -2.133 54.133 56.287 -0.036 0.000 0.842 24 K CB 1.324 33.821 32.500 -0.004 0.000 1.359 24 K HN -0.352 nan 8.250 nan 0.000 0.441 25 P HA 0.047 nan 4.420 nan 0.000 0.264 25 P C -0.891 176.183 177.300 -0.376 0.000 1.193 25 P CA 0.086 63.020 63.100 -0.276 0.000 0.763 25 P CB 0.377 31.916 31.700 -0.267 0.000 0.810 26 L N 3.609 124.534 121.223 -0.498 0.000 2.334 26 L HA 0.533 4.869 4.340 -0.006 0.000 0.270 26 L C -0.311 176.122 176.870 -0.729 0.000 1.018 26 L CA -0.818 53.771 54.840 -0.419 0.000 0.811 26 L CB 0.913 42.833 42.059 -0.231 0.000 1.271 26 L HN 0.363 nan 8.230 nan 0.000 0.443 27 Y N -0.566 119.686 120.300 -0.080 0.000 2.545 27 Y HA 0.643 5.189 4.550 -0.006 0.000 0.348 27 Y C 0.798 176.656 175.900 -0.070 0.000 1.002 27 Y CA -0.049 58.012 58.100 -0.066 0.000 1.039 27 Y CB 1.817 40.255 38.460 -0.037 0.000 1.271 27 Y HN 0.791 nan 8.280 nan 0.000 0.467 28 G N 1.682 110.545 108.800 0.105 0.000 2.564 28 G HA2 -0.376 3.581 3.960 -0.006 0.000 0.273 28 G HA3 -0.376 3.581 3.960 -0.006 0.000 0.273 28 G C 0.629 175.554 174.900 0.042 0.000 1.242 28 G CA 0.569 45.720 45.100 0.085 0.000 0.951 28 G HN 0.693 nan 8.290 nan 0.000 0.564 29 N N 0.830 119.587 118.700 0.094 0.000 2.381 29 N HA -0.034 4.702 4.740 -0.006 0.000 0.182 29 N C 1.648 177.205 175.510 0.079 0.000 1.025 29 N CA 1.295 54.454 53.050 0.182 0.000 0.888 29 N CB -0.396 38.192 38.487 0.169 0.000 0.965 29 N HN 0.563 nan 8.380 nan 0.000 0.438 30 D N 1.160 121.559 120.400 -0.001 0.000 2.265 30 D HA -0.087 4.549 4.640 -0.006 0.000 0.208 30 D C 1.541 177.762 176.300 -0.132 0.000 0.977 30 D CA 0.644 54.629 54.000 -0.025 0.000 0.871 30 D CB 0.077 40.872 40.800 -0.009 0.000 0.925 30 D HN 0.211 nan 8.370 nan 0.000 0.485 31 R N -1.332 118.950 120.500 -0.363 0.000 2.193 31 R HA -0.022 4.315 4.340 -0.006 0.000 0.229 31 R C 0.195 176.180 176.300 -0.525 0.000 1.110 31 R CA 0.514 56.264 56.100 -0.583 0.000 0.988 31 R CB -0.016 29.678 30.300 -1.009 0.000 0.871 31 R HN 0.200 nan 8.270 nan 0.000 0.458 32 F N 0.008 119.999 119.950 0.068 0.000 2.561 32 F HA 0.327 4.851 4.527 -0.005 0.000 0.321 32 F C 0.107 175.919 175.800 0.020 0.000 1.065 32 F CA -1.246 56.760 58.000 0.010 0.000 0.934 32 F CB 1.802 40.776 39.000 -0.043 0.000 1.215 32 F HN -0.084 nan 8.300 nan 0.000 0.471 33 E N 0.519 120.831 120.200 0.187 0.000 2.445 33 E HA 0.851 5.198 4.350 -0.006 0.000 0.279 33 E C -0.771 175.701 176.600 -0.213 0.000 1.018 33 E CA -1.312 55.141 56.400 0.087 0.000 0.816 33 E CB 2.551 32.387 29.700 0.227 0.000 1.356 33 E HN 0.979 nan 8.360 nan 0.000 0.462 34 G N -0.211 108.208 108.800 -0.635 0.000 2.361 34 G HA2 -0.134 3.823 3.960 -0.006 0.000 0.331 34 G HA3 -0.134 3.823 3.960 -0.006 0.000 0.331 34 G C -0.537 173.568 174.900 -1.325 0.000 1.324 34 G CA -0.324 43.862 45.100 -1.522 0.000 0.984 34 G HN 0.687 nan 8.290 nan 0.000 0.586 35 Y N -0.146 119.241 120.300 -1.521 0.000 2.114 35 Y HA -0.189 4.357 4.550 -0.006 0.000 0.282 35 Y C 3.004 178.757 175.900 -0.246 0.000 1.165 35 Y CA 3.209 60.930 58.100 -0.633 0.000 1.148 35 Y CB -0.316 38.078 38.460 -0.111 0.000 0.972 35 Y HN 0.560 nan 8.280 nan 0.000 0.504 36 C N -0.076 119.222 119.300 -0.004 0.000 2.432 36 C HA -0.108 4.348 4.460 -0.006 0.000 0.280 36 C C 2.634 177.503 174.990 -0.202 0.000 1.353 36 C CA 0.383 59.355 59.018 -0.077 0.000 1.766 36 C CB -1.326 26.419 27.740 0.008 0.000 1.924 36 C HN 0.589 nan 8.230 nan 0.000 0.509 37 L N 0.835 121.947 121.223 -0.186 0.000 2.109 37 L HA -0.076 4.260 4.340 -0.006 0.000 0.207 37 L C 2.121 178.937 176.870 -0.090 0.000 1.086 37 L CA 1.969 56.745 54.840 -0.107 0.000 0.760 37 L CB -1.481 40.569 42.059 -0.016 0.000 0.910 37 L HN 0.326 nan 8.230 nan 0.000 0.437 38 D N -0.284 120.055 120.400 -0.101 0.000 2.144 38 D HA -0.165 4.472 4.640 -0.006 0.000 0.200 38 D C 2.174 178.368 176.300 -0.177 0.000 0.978 38 D CA 0.718 54.686 54.000 -0.054 0.000 0.833 38 D CB -0.048 40.795 40.800 0.072 0.000 0.961 38 D HN 0.127 nan 8.370 nan 0.000 0.470 39 L N 0.512 121.534 121.223 -0.336 0.000 2.046 39 L HA -0.078 4.258 4.340 -0.006 0.000 0.208 39 L C 2.007 178.728 176.870 -0.249 0.000 1.077 39 L CA 1.253 55.883 54.840 -0.349 0.000 0.747 39 L CB -0.659 41.094 42.059 -0.510 0.000 0.896 39 L HN 0.008 nan 8.230 nan 0.000 0.432 40 L N -0.278 120.783 121.223 -0.271 0.000 2.046 40 L HA -0.191 4.146 4.340 -0.006 0.000 0.208 40 L C 2.518 179.182 176.870 -0.344 0.000 1.077 40 L CA 2.014 56.652 54.840 -0.336 0.000 0.747 40 L CB -0.861 40.922 42.059 -0.460 0.000 0.896 40 L HN 0.294 nan 8.230 nan 0.000 0.432 41 K N -0.204 120.084 120.400 -0.187 0.000 2.026 41 K HA -0.159 4.157 4.320 -0.006 0.000 0.208 41 K C 2.021 178.561 176.600 -0.099 0.000 1.048 41 K CA 1.604 57.857 56.287 -0.056 0.000 0.929 41 K CB -0.224 32.298 32.500 0.037 0.000 0.713 41 K HN 0.351 nan 8.250 nan 0.000 0.439 42 E N 0.538 120.680 120.200 -0.098 0.000 2.058 42 E HA -0.183 4.163 4.350 -0.006 0.000 0.194 42 E C 2.127 178.674 176.600 -0.088 0.000 0.997 42 E CA 1.262 57.616 56.400 -0.076 0.000 0.801 42 E CB -0.320 29.343 29.700 -0.062 0.000 0.746 42 E HN 0.347 nan 8.360 nan 0.000 0.450 43 L N 1.349 122.513 121.223 -0.099 0.000 2.042 43 L HA -0.199 4.137 4.340 -0.006 0.000 0.210 43 L C 2.722 179.471 176.870 -0.201 0.000 1.076 43 L CA 1.607 56.427 54.840 -0.033 0.000 0.749 43 L CB -0.675 41.432 42.059 0.081 0.000 0.893 43 L HN 0.158 nan 8.230 nan 0.000 0.432 44 S N -0.534 114.847 115.700 -0.532 0.000 2.402 44 S HA -0.121 4.345 4.470 -0.006 0.000 0.229 44 S C 1.745 176.076 174.600 -0.447 0.000 1.021 44 S CA 1.081 58.661 58.200 -1.034 0.000 0.974 44 S CB -0.344 62.441 63.200 -0.691 0.000 0.800 44 S HN 0.408 nan 8.310 nan 0.000 0.484 45 N N 1.731 120.300 118.700 -0.218 0.000 2.250 45 N HA 0.197 4.933 4.740 -0.006 0.000 0.181 45 N C 1.704 177.177 175.510 -0.061 0.000 1.017 45 N CA 1.248 54.234 53.050 -0.106 0.000 0.866 45 N CB -0.435 38.016 38.487 -0.060 0.000 0.985 45 N HN 0.477 nan 8.380 nan 0.000 0.429 46 I N 0.110 120.654 120.570 -0.043 0.000 2.233 46 I HA -0.173 3.994 4.170 -0.006 0.000 0.243 46 I C 1.404 177.550 176.117 0.048 0.000 1.093 46 I CA 0.862 62.169 61.300 0.012 0.000 1.380 46 I CB 0.019 38.038 38.000 0.032 0.000 1.067 46 I HN -0.007 nan 8.210 nan 0.000 0.413 47 L N 0.215 121.487 121.223 0.081 0.000 2.375 47 L HA 0.249 4.586 4.340 -0.006 0.000 0.215 47 L C 1.092 178.075 176.870 0.189 0.000 1.108 47 L CA 0.646 55.606 54.840 0.201 0.000 0.830 47 L CB -0.610 41.702 42.059 0.421 0.000 0.959 47 L HN 0.339 nan 8.230 nan 0.000 0.457 48 G N 0.409 109.240 108.800 0.052 0.000 2.531 48 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.283 48 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.283 48 G C -0.260 174.744 174.900 0.172 0.000 1.068 48 G CA 0.221 45.348 45.100 0.044 0.000 1.273 48 G HN 0.269 nan 8.290 nan 0.000 0.532 49 F N -1.117 118.886 119.950 0.089 0.000 2.643 49 F HA 0.872 5.396 4.527 -0.006 0.000 0.314 49 F C -0.339 175.528 175.800 0.112 0.000 1.096 49 F CA -2.162 55.889 58.000 0.085 0.000 0.953 49 F CB 1.203 40.223 39.000 0.033 0.000 1.345 49 F HN 0.171 nan 8.300 nan 0.000 0.468 50 L N 2.061 123.473 121.223 0.315 0.000 2.352 50 L HA 0.630 4.967 4.340 -0.006 0.000 0.269 50 L C -1.074 176.010 176.870 0.358 0.000 1.034 50 L CA -1.188 53.750 54.840 0.163 0.000 0.806 50 L CB 1.631 43.714 42.059 0.039 0.000 1.244 50 L HN 0.856 nan 8.230 nan 0.000 0.447 51 Y N -1.639 118.755 120.300 0.157 0.000 2.571 51 Y HA 0.628 5.174 4.550 -0.006 0.000 0.341 51 Y C -1.546 174.406 175.900 0.086 0.000 1.076 51 Y CA -1.391 56.797 58.100 0.147 0.000 1.029 51 Y CB 1.376 39.972 38.460 0.227 0.000 1.308 51 Y HN 0.318 nan 8.280 nan 0.000 0.461 52 D N 1.943 122.473 120.400 0.215 0.000 2.502 52 D HA 0.445 5.081 4.640 -0.006 0.000 0.249 52 D C -1.002 175.415 176.300 0.195 0.000 1.092 52 D CA -0.414 53.681 54.000 0.158 0.000 0.839 52 D CB 2.896 43.752 40.800 0.094 0.000 1.264 52 D HN 0.485 nan 8.370 nan 0.000 0.511 53 V N 2.717 122.766 119.914 0.225 0.000 2.432 53 V HA 0.271 4.388 4.120 -0.006 0.000 0.275 53 V C 0.314 176.459 176.094 0.085 0.000 1.043 53 V CA -0.336 62.038 62.300 0.123 0.000 0.925 53 V CB 1.333 33.227 31.823 0.119 0.000 0.985 53 V HN 0.354 nan 8.190 nan 0.000 0.466 54 K N 5.272 125.657 120.400 -0.025 0.000 2.502 54 K HA 0.535 4.851 4.320 -0.006 0.000 0.254 54 K C -0.882 175.645 176.600 -0.122 0.000 0.947 54 K CA -0.682 55.595 56.287 -0.017 0.000 0.834 54 K CB 1.245 33.748 32.500 0.004 0.000 1.112 54 K HN 0.598 nan 8.250 nan 0.000 0.427 55 L N 3.598 124.739 121.223 -0.136 0.000 2.485 55 L HA 0.085 4.421 4.340 -0.006 0.000 0.275 55 L C 0.585 177.383 176.870 -0.120 0.000 1.207 55 L CA -0.437 54.286 54.840 -0.194 0.000 0.855 55 L CB 0.998 42.971 42.059 -0.144 0.000 1.114 55 L HN 0.427 nan 8.230 nan 0.000 0.485 56 V N 6.688 126.510 119.914 -0.153 0.000 2.493 56 V HA 0.010 4.127 4.120 -0.006 0.000 0.292 56 V C -1.188 174.860 176.094 -0.077 0.000 1.016 56 V CA -0.852 61.378 62.300 -0.117 0.000 1.097 56 V CB 1.158 32.890 31.823 -0.152 0.000 0.947 56 V HN 0.661 nan 8.190 nan 0.000 0.479 57 P HA -0.132 nan 4.420 nan 0.000 0.215 57 P C 0.937 178.227 177.300 -0.018 0.000 1.153 57 P CA 1.537 64.627 63.100 -0.018 0.000 0.853 57 P CB 0.065 31.762 31.700 -0.005 0.000 0.788 58 D N -1.757 118.628 120.400 -0.024 0.000 2.349 58 D HA 0.067 4.704 4.640 -0.006 0.000 0.224 58 D C 1.293 177.575 176.300 -0.029 0.000 1.029 58 D CA 0.609 54.599 54.000 -0.016 0.000 0.879 58 D CB -1.205 39.592 40.800 -0.005 0.000 0.906 58 D HN 0.183 nan 8.370 nan 0.000 0.528 59 G N 0.252 109.016 108.800 -0.060 0.000 2.225 59 G HA2 -0.328 3.629 3.960 -0.006 0.000 0.267 59 G HA3 -0.328 3.629 3.960 -0.006 0.000 0.267 59 G C -0.051 174.786 174.900 -0.105 0.000 1.024 59 G CA 0.489 45.535 45.100 -0.089 0.000 0.784 59 G HN 0.511 nan 8.290 nan 0.000 0.507 60 K N -1.519 118.822 120.400 -0.099 0.000 2.267 60 K HA 0.573 4.889 4.320 -0.006 0.000 0.246 60 K C 0.535 177.069 176.600 -0.110 0.000 0.954 60 K CA -1.101 55.159 56.287 -0.045 0.000 0.824 60 K CB 1.329 33.846 32.500 0.029 0.000 1.167 60 K HN 0.004 nan 8.250 nan 0.000 0.431 61 Y N 0.790 121.082 120.300 -0.015 0.000 2.184 61 Y HA 0.012 4.558 4.550 -0.006 0.000 0.290 61 Y C 1.174 177.097 175.900 0.038 0.000 1.129 61 Y CA 1.293 59.384 58.100 -0.015 0.000 1.144 61 Y CB 0.446 38.888 38.460 -0.030 0.000 0.995 61 Y HN 0.840 nan 8.280 nan 0.000 0.513 62 G N -0.751 108.201 108.800 0.254 0.000 2.677 62 G HA2 0.477 4.433 3.960 -0.006 0.000 0.321 62 G HA3 0.477 4.433 3.960 -0.006 0.000 0.321 62 G C -1.533 173.597 174.900 0.383 0.000 1.449 62 G CA -0.552 44.730 45.100 0.303 0.000 1.064 62 G HN 0.469 nan 8.290 nan 0.000 0.627 63 A N 2.119 125.097 122.820 0.263 0.000 2.588 63 A HA 0.940 5.256 4.320 -0.006 0.000 0.290 63 A C -0.501 176.833 177.584 -0.417 0.000 1.136 63 A CA -0.708 51.301 52.037 -0.046 0.000 0.681 63 A CB 1.436 20.409 19.000 -0.046 0.000 1.282 63 A HN 0.813 nan 8.150 nan 0.000 0.421 64 Q N 0.739 120.093 119.800 -0.743 0.000 2.245 64 Q HA 0.372 4.709 4.340 -0.006 0.000 0.256 64 Q C -0.217 175.565 176.000 -0.363 0.000 0.942 64 Q CA -0.900 54.447 55.803 -0.759 0.000 0.896 64 Q CB 1.509 29.698 28.738 -0.915 0.000 1.272 64 Q HN 0.821 nan 8.270 nan 0.000 0.442 65 N N 0.296 118.840 118.700 -0.259 0.000 2.431 65 N HA 0.009 4.745 4.740 -0.006 0.000 0.289 65 N C 0.030 175.457 175.510 -0.139 0.000 1.277 65 N CA -0.300 52.658 53.050 -0.153 0.000 0.972 65 N CB 0.287 38.715 38.487 -0.097 0.000 1.143 65 N HN 0.444 nan 8.380 nan 0.000 0.578 66 D N -1.061 119.285 120.400 -0.091 0.000 2.182 66 D HA -0.083 4.553 4.640 -0.006 0.000 0.201 66 D C 1.072 177.331 176.300 -0.068 0.000 0.986 66 D CA 1.374 55.331 54.000 -0.071 0.000 0.847 66 D CB 0.083 40.855 40.800 -0.047 0.000 0.942 66 D HN 0.556 nan 8.370 nan 0.000 0.467 67 K N -1.300 119.061 120.400 -0.066 0.000 2.365 67 K HA 0.142 4.458 4.320 -0.006 0.000 0.199 67 K C 1.302 177.861 176.600 -0.068 0.000 1.045 67 K CA 0.712 56.967 56.287 -0.052 0.000 0.962 67 K CB 0.344 32.821 32.500 -0.037 0.000 0.759 67 K HN 0.179 nan 8.250 nan 0.000 0.469 68 G N 1.647 110.373 108.800 -0.122 0.000 2.131 68 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.223 68 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.223 68 G C -0.620 174.162 174.900 -0.198 0.000 0.990 68 G CA -0.219 44.776 45.100 -0.175 0.000 0.671 68 G HN 0.340 nan 8.290 nan 0.000 0.521 69 E N -0.750 119.359 120.200 -0.152 0.000 2.283 69 E HA 0.459 4.805 4.350 -0.006 0.000 0.278 69 E C -0.033 176.482 176.600 -0.142 0.000 1.027 69 E CA -0.793 55.567 56.400 -0.067 0.000 0.843 69 E CB 0.810 30.505 29.700 -0.009 0.000 1.062 69 E HN 0.370 nan 8.360 nan 0.000 0.401 70 W N 2.654 123.948 121.300 -0.010 0.000 2.237 70 W HA 0.144 4.797 4.660 -0.012 0.000 0.335 70 W C 0.700 177.210 176.519 -0.016 0.000 1.230 70 W CA -0.130 57.208 57.345 -0.013 0.000 1.253 70 W CB 0.587 30.036 29.460 -0.020 0.000 1.129 70 W HN 0.576 nan 8.180 nan 0.000 0.590 71 N N 0.376 119.230 118.700 0.257 0.000 3.167 71 N HA 0.759 5.496 4.740 -0.006 0.000 0.323 71 N C 0.354 175.948 175.510 0.140 0.000 1.478 71 N CA -0.051 53.084 53.050 0.141 0.000 0.753 71 N CB 0.250 38.779 38.487 0.070 0.000 1.721 71 N HN 0.744 nan 8.380 nan 0.000 0.618 72 G N -0.401 108.438 108.800 0.064 0.000 2.601 72 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.252 72 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.252 72 G C 0.686 175.576 174.900 -0.016 0.000 1.294 72 G CA 0.556 45.668 45.100 0.020 0.000 0.912 72 G HN 0.673 nan 8.290 nan 0.000 0.574 73 M N -0.531 119.036 119.600 -0.055 0.000 2.159 73 M HA -0.103 4.373 4.480 -0.006 0.000 0.263 73 M C 2.836 179.078 176.300 -0.097 0.000 1.063 73 M CA 2.047 57.291 55.300 -0.093 0.000 1.110 73 M CB -0.570 31.958 32.600 -0.119 0.000 1.374 73 M HN 0.407 nan 8.290 nan 0.000 0.411 74 V N 0.645 120.519 119.914 -0.067 0.000 2.282 74 V HA -0.314 3.802 4.120 -0.006 0.000 0.249 74 V C 2.380 178.369 176.094 -0.175 0.000 1.057 74 V CA 2.119 64.314 62.300 -0.174 0.000 1.032 74 V CB -0.803 30.902 31.823 -0.196 0.000 0.645 74 V HN 0.396 nan 8.190 nan 0.000 0.447 75 K N 0.347 120.727 120.400 -0.034 0.000 2.032 75 K HA -0.186 4.131 4.320 -0.006 0.000 0.209 75 K C 2.067 178.623 176.600 -0.073 0.000 1.048 75 K CA 1.553 57.832 56.287 -0.012 0.000 0.927 75 K CB -0.469 32.077 32.500 0.076 0.000 0.712 75 K HN 0.429 nan 8.250 nan 0.000 0.441 76 E N 0.500 120.655 120.200 -0.076 0.000 2.130 76 E HA -0.196 4.150 4.350 -0.006 0.000 0.196 76 E C 2.091 178.607 176.600 -0.141 0.000 0.998 76 E CA 1.325 57.672 56.400 -0.089 0.000 0.806 76 E CB -0.278 29.371 29.700 -0.084 0.000 0.738 76 E HN 0.375 nan 8.360 nan 0.000 0.459 77 L N 0.180 121.288 121.223 -0.192 0.000 2.072 77 L HA -0.100 4.236 4.340 -0.006 0.000 0.205 77 L C 2.590 179.225 176.870 -0.392 0.000 1.079 77 L CA 0.706 55.385 54.840 -0.268 0.000 0.752 77 L CB -0.389 41.501 42.059 -0.282 0.000 0.906 77 L HN 0.059 nan 8.230 nan 0.000 0.436 78 I N 0.112 120.483 120.570 -0.332 0.000 2.208 78 I HA -0.298 3.868 4.170 -0.006 0.000 0.245 78 I C 1.448 177.369 176.117 -0.327 0.000 1.097 78 I CA 1.313 62.415 61.300 -0.331 0.000 1.363 78 I CB -0.274 37.596 38.000 -0.217 0.000 1.051 78 I HN 0.252 nan 8.210 nan 0.000 0.413 79 D N -0.768 119.512 120.400 -0.200 0.000 2.340 79 D HA -0.015 4.622 4.640 -0.006 0.000 0.220 79 D C 0.391 176.701 176.300 0.016 0.000 1.039 79 D CA 0.343 54.309 54.000 -0.056 0.000 0.866 79 D CB -0.060 40.730 40.800 -0.016 0.000 0.913 79 D HN 0.270 nan 8.370 nan 0.000 0.523 80 H N -0.956 118.090 119.070 -0.041 0.000 2.899 80 H HA -0.172 4.381 4.556 -0.006 0.000 0.282 80 H C 0.988 176.297 175.328 -0.031 0.000 1.198 80 H CA 0.667 56.693 56.048 -0.037 0.000 1.140 80 H CB -1.312 28.434 29.762 -0.027 0.000 1.317 80 H HN 0.331 nan 8.280 nan 0.000 0.375 81 R N -0.092 120.418 120.500 0.016 0.000 2.297 81 R HA 0.427 4.763 4.340 -0.006 0.000 0.197 81 R C 0.791 177.082 176.300 -0.015 0.000 0.943 81 R CA 0.778 56.883 56.100 0.008 0.000 1.038 81 R CB 0.880 31.178 30.300 -0.004 0.000 0.957 81 R HN 0.262 nan 8.270 nan 0.000 0.484 82 A N -0.087 122.709 122.820 -0.040 0.000 2.515 82 A HA 0.300 4.617 4.320 -0.006 0.000 0.298 82 A C -0.615 176.928 177.584 -0.070 0.000 1.059 82 A CA -0.812 51.188 52.037 -0.062 0.000 0.698 82 A CB 1.595 20.540 19.000 -0.091 0.000 1.289 82 A HN -0.026 nan 8.150 nan 0.000 0.404 83 D N 0.271 120.618 120.400 -0.088 0.000 2.301 83 D HA 0.199 4.836 4.640 -0.006 0.000 0.206 83 D C 0.024 176.226 176.300 -0.164 0.000 0.979 83 D CA 1.211 55.146 54.000 -0.108 0.000 0.874 83 D CB 0.380 41.079 40.800 -0.168 0.000 0.968 83 D HN 0.433 nan 8.370 nan 0.000 0.510 84 L N -0.109 121.003 121.223 -0.185 0.000 2.466 84 L HA 0.537 4.873 4.340 -0.006 0.000 0.258 84 L C -1.246 175.529 176.870 -0.158 0.000 0.973 84 L CA -1.019 53.706 54.840 -0.190 0.000 0.826 84 L CB 2.490 44.399 42.059 -0.251 0.000 1.372 84 L HN -0.261 nan 8.230 nan 0.000 0.409 85 A N 2.119 124.856 122.820 -0.139 0.000 2.273 85 A HA 0.729 5.045 4.320 -0.006 0.000 0.315 85 A C -0.770 176.773 177.584 -0.070 0.000 1.256 85 A CA -0.439 51.529 52.037 -0.116 0.000 0.851 85 A CB 1.069 20.000 19.000 -0.115 0.000 1.172 85 A HN 0.350 nan 8.150 nan 0.000 0.508 86 V N 2.348 122.205 119.914 -0.096 0.000 2.293 86 V HA 0.735 4.851 4.120 -0.006 0.000 0.275 86 V C 0.324 176.374 176.094 -0.073 0.000 1.021 86 V CA 0.506 62.754 62.300 -0.086 0.000 0.815 86 V CB 0.196 31.922 31.823 -0.162 0.000 1.025 86 V HN 1.378 nan 8.190 nan 0.000 0.448 87 A N 6.512 129.353 122.820 0.035 0.000 2.566 87 A HA 0.827 5.143 4.320 -0.006 0.000 0.290 87 A C -3.104 174.557 177.584 0.128 0.000 1.071 87 A CA -1.055 50.993 52.037 0.018 0.000 0.658 87 A CB 1.715 20.672 19.000 -0.071 0.000 1.285 87 A HN 0.410 nan 8.150 nan 0.000 0.427 88 P HA 0.308 nan 4.420 nan 0.000 0.237 88 P C -0.871 176.087 177.300 -0.571 0.000 1.788 88 P CA 0.190 62.897 63.100 -0.655 0.000 1.061 88 P CB -0.239 30.521 31.700 -1.566 0.000 1.967 89 L N 2.924 124.078 121.223 -0.115 0.000 2.257 89 L HA 0.344 4.681 4.340 -0.006 0.000 0.290 89 L C 0.084 176.967 176.870 0.021 0.000 1.044 89 L CA 0.040 54.918 54.840 0.063 0.000 0.810 89 L CB 0.896 43.123 42.059 0.281 0.000 1.193 89 L HN 0.005 nan 8.230 nan 0.000 0.425 90 T N 6.368 120.871 114.554 -0.086 0.000 2.888 90 T HA 0.308 4.654 4.350 -0.006 0.000 0.301 90 T C 0.537 175.051 174.700 -0.309 0.000 1.001 90 T CA 0.112 62.164 62.100 -0.081 0.000 1.147 90 T CB -0.002 68.821 68.868 -0.074 0.000 0.931 90 T HN 0.407 nan 8.240 nan 0.000 0.541 91 I N 4.639 124.879 120.570 -0.551 0.000 2.421 91 I HA 0.192 4.359 4.170 -0.006 0.000 0.291 91 I C 1.043 176.874 176.117 -0.477 0.000 1.089 91 I CA -0.068 60.619 61.300 -1.022 0.000 1.354 91 I CB -0.031 37.497 38.000 -0.787 0.000 1.413 91 I HN 0.683 nan 8.210 nan 0.000 0.513 92 T N 1.973 116.323 114.554 -0.339 0.000 2.900 92 T HA 0.313 4.659 4.350 -0.006 0.000 0.295 92 T C 0.653 175.319 174.700 -0.056 0.000 1.044 92 T CA -0.766 61.239 62.100 -0.157 0.000 0.995 92 T CB 1.306 70.090 68.868 -0.140 0.000 1.072 92 T HN 0.515 nan 8.240 nan 0.000 0.473 93 Y N 1.518 121.829 120.300 0.019 0.000 2.352 93 Y HA 0.127 4.678 4.550 0.002 0.000 0.292 93 Y C 1.780 177.743 175.900 0.106 0.000 1.136 93 Y CA 0.619 58.749 58.100 0.050 0.000 1.227 93 Y CB -1.206 37.272 38.460 0.031 0.000 0.991 93 Y HN 0.348 nan 8.280 nan 0.000 0.545 94 V N 1.267 121.078 119.914 -0.171 0.000 2.427 94 V HA -0.241 3.875 4.120 -0.006 0.000 0.248 94 V C 2.466 178.718 176.094 0.264 0.000 1.051 94 V CA 2.171 64.526 62.300 0.092 0.000 1.048 94 V CB -0.597 31.236 31.823 0.016 0.000 0.666 94 V HN 0.386 nan 8.190 nan 0.000 0.456 95 R N -0.218 120.397 120.500 0.192 0.000 2.119 95 R HA -0.073 4.263 4.340 -0.006 0.000 0.222 95 R C 2.209 178.551 176.300 0.069 0.000 1.088 95 R CA 1.054 57.176 56.100 0.036 0.000 0.984 95 R CB -0.192 30.251 30.300 0.238 0.000 0.884 95 R HN 0.561 nan 8.270 nan 0.000 0.447 96 E N 0.458 120.802 120.200 0.240 0.000 2.338 96 E HA -0.161 4.185 4.350 -0.006 0.000 0.197 96 E C 1.502 178.167 176.600 0.108 0.000 1.007 96 E CA 0.813 57.355 56.400 0.235 0.000 0.849 96 E CB 0.189 30.039 29.700 0.250 0.000 0.774 96 E HN 0.052 nan 8.360 nan 0.000 0.506 97 K N -0.208 120.253 120.400 0.103 0.000 2.148 97 K HA -0.109 4.207 4.320 -0.006 0.000 0.204 97 K C 1.877 178.468 176.600 -0.015 0.000 1.050 97 K CA 1.066 57.398 56.287 0.076 0.000 0.942 97 K CB 0.240 32.827 32.500 0.144 0.000 0.724 97 K HN 0.148 nan 8.250 nan 0.000 0.446 98 V N -2.238 117.593 119.914 -0.137 0.000 3.635 98 V HA 0.355 4.472 4.120 -0.006 0.000 0.266 98 V C 0.581 176.492 176.094 -0.305 0.000 1.316 98 V CA -0.199 61.943 62.300 -0.263 0.000 1.060 98 V CB -0.497 31.017 31.823 -0.514 0.000 0.820 98 V HN 0.140 nan 8.190 nan 0.000 0.447 99 I N -2.981 117.403 120.570 -0.310 0.000 3.074 99 I HA 0.748 4.915 4.170 -0.006 0.000 0.310 99 I C -1.458 174.488 176.117 -0.284 0.000 1.153 99 I CA -0.805 60.287 61.300 -0.346 0.000 0.993 99 I CB 2.135 39.831 38.000 -0.506 0.000 1.237 99 I HN -0.223 nan 8.210 nan 0.000 0.443 100 D N 2.144 122.384 120.400 -0.267 0.000 2.225 100 D HA 0.538 5.174 4.640 -0.006 0.000 0.249 100 D C -1.321 174.810 176.300 -0.280 0.000 1.052 100 D CA 0.342 54.250 54.000 -0.153 0.000 0.909 100 D CB 1.625 42.382 40.800 -0.072 0.000 1.186 100 D HN 0.349 nan 8.370 nan 0.000 0.431 101 F N 0.326 120.272 119.950 -0.006 0.000 2.532 101 F HA 0.218 4.740 4.527 -0.008 0.000 0.321 101 F C 1.072 176.892 175.800 0.033 0.000 1.089 101 F CA -0.836 57.172 58.000 0.013 0.000 0.926 101 F CB 1.549 40.554 39.000 0.009 0.000 1.168 101 F HN 0.169 nan 8.300 nan 0.000 0.459 102 S N 1.752 117.611 115.700 0.264 0.000 2.606 102 S HA 0.210 4.677 4.470 -0.006 0.000 0.257 102 S C -0.202 174.508 174.600 0.183 0.000 1.327 102 S CA -0.938 57.381 58.200 0.199 0.000 0.984 102 S CB 0.606 63.930 63.200 0.207 0.000 0.941 102 S HN 0.652 nan 8.310 nan 0.000 0.576 103 K N 1.031 121.511 120.400 0.133 0.000 2.485 103 K HA 0.223 4.539 4.320 -0.006 0.000 0.277 103 K C -2.554 174.103 176.600 0.095 0.000 0.990 103 K CA -0.897 55.444 56.287 0.090 0.000 0.994 103 K CB -0.407 32.140 32.500 0.077 0.000 0.906 103 K HN 0.394 nan 8.250 nan 0.000 0.488 104 P HA -0.013 nan 4.420 nan 0.000 0.271 104 P C -0.359 176.932 177.300 -0.015 0.000 1.216 104 P CA -0.173 62.871 63.100 -0.093 0.000 0.776 104 P CB 0.167 31.754 31.700 -0.188 0.000 0.881 105 F N 0.399 120.411 119.950 0.103 0.000 2.754 105 F HA 0.472 4.996 4.527 -0.005 0.000 0.297 105 F C 0.666 176.522 175.800 0.093 0.000 1.122 105 F CA -0.251 57.829 58.000 0.133 0.000 1.400 105 F CB 0.027 39.159 39.000 0.220 0.000 1.117 105 F HN 0.077 nan 8.300 nan 0.000 0.587 106 M N 0.658 120.047 119.600 -0.353 0.000 2.378 106 M HA 0.462 4.939 4.480 -0.006 0.000 0.289 106 M C -1.506 174.516 176.300 -0.463 0.000 1.136 106 M CA -0.203 54.897 55.300 -0.334 0.000 0.917 106 M CB 2.335 34.713 32.600 -0.370 0.000 1.669 106 M HN -0.061 nan 8.290 nan 0.000 0.461 107 T N 5.206 119.548 114.554 -0.354 0.000 2.863 107 T HA 0.889 5.235 4.350 -0.006 0.000 0.285 107 T C -0.943 173.561 174.700 -0.326 0.000 1.009 107 T CA -0.604 61.298 62.100 -0.330 0.000 0.989 107 T CB 1.460 70.205 68.868 -0.205 0.000 1.004 107 T HN 0.681 nan 8.240 nan 0.000 0.455 108 L N -0.098 120.931 121.223 -0.323 0.000 2.995 108 L HA 1.036 5.373 4.340 -0.006 0.000 0.281 108 L C -0.557 176.174 176.870 -0.232 0.000 1.010 108 L CA -1.023 53.648 54.840 -0.283 0.000 1.019 108 L CB 1.017 42.850 42.059 -0.377 0.000 1.601 108 L HN 0.891 nan 8.230 nan 0.000 0.360 109 G N -0.505 108.176 108.800 -0.198 0.000 2.466 109 G HA2 0.523 4.479 3.960 -0.006 0.000 0.291 109 G HA3 0.523 4.479 3.960 -0.006 0.000 0.291 109 G C -1.731 173.054 174.900 -0.192 0.000 1.460 109 G CA -0.848 44.129 45.100 -0.206 0.000 0.791 109 G HN 0.707 nan 8.290 nan 0.000 0.505 110 I N 1.008 121.412 120.570 -0.276 0.000 2.634 110 I HA 0.448 4.614 4.170 -0.006 0.000 0.284 110 I C 0.887 176.907 176.117 -0.161 0.000 1.124 110 I CA 0.559 61.716 61.300 -0.239 0.000 1.417 110 I CB 1.438 39.175 38.000 -0.440 0.000 1.396 110 I HN 0.491 nan 8.210 nan 0.000 0.571 111 S N 5.334 120.992 115.700 -0.071 0.000 2.880 111 S HA 0.666 5.132 4.470 -0.006 0.000 0.308 111 S C -1.049 173.551 174.600 -0.000 0.000 1.195 111 S CA -0.657 57.521 58.200 -0.038 0.000 0.866 111 S CB 1.063 64.248 63.200 -0.026 0.000 1.254 111 S HN 0.378 nan 8.310 nan 0.000 0.571 112 I N 2.223 122.795 120.570 0.004 0.000 2.406 112 I HA 0.478 4.644 4.170 -0.006 0.000 0.290 112 I C -1.106 175.039 176.117 0.047 0.000 0.999 112 I CA -0.683 60.618 61.300 0.001 0.000 1.124 112 I CB 1.786 39.761 38.000 -0.043 0.000 1.289 112 I HN 0.426 nan 8.210 nan 0.000 0.441 113 L N 8.255 129.521 121.223 0.072 0.000 2.272 113 L HA 0.559 4.896 4.340 -0.006 0.000 0.289 113 L C -1.350 175.640 176.870 0.201 0.000 1.032 113 L CA 0.102 55.016 54.840 0.122 0.000 0.810 113 L CB 0.713 42.849 42.059 0.127 0.000 1.205 113 L HN 0.503 nan 8.230 nan 0.000 0.422 114 Y N 3.785 124.097 120.300 0.021 0.000 2.764 114 Y HA 0.524 5.070 4.550 -0.006 0.000 0.331 114 Y C -0.631 175.286 175.900 0.029 0.000 1.280 114 Y CA -1.375 56.737 58.100 0.019 0.000 1.065 114 Y CB 1.341 39.796 38.460 -0.009 0.000 1.319 114 Y HN 0.565 nan 8.280 nan 0.000 0.453 115 R N 2.447 122.592 120.500 -0.591 0.000 2.594 115 R HA 0.267 4.603 4.340 -0.006 0.000 0.272 115 R C -0.459 175.654 176.300 -0.312 0.000 1.074 115 R CA -0.517 55.320 56.100 -0.437 0.000 1.105 115 R CB 0.637 30.623 30.300 -0.523 0.000 1.008 115 R HN 0.565 nan 8.270 nan 0.000 0.472 116 K N 0.042 120.354 120.400 -0.146 0.000 2.276 116 K HA 0.085 4.401 4.320 -0.006 0.000 0.259 116 K C 0.857 177.409 176.600 -0.080 0.000 1.001 116 K CA 0.846 57.088 56.287 -0.075 0.000 0.927 116 K CB 0.562 33.037 32.500 -0.042 0.000 0.969 116 K HN 0.864 nan 8.250 nan 0.000 0.490 117 G N 0.625 109.405 108.800 -0.033 0.000 2.141 117 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.242 117 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.242 117 G C 0.173 175.069 174.900 -0.006 0.000 0.982 117 G CA 0.555 45.642 45.100 -0.020 0.000 0.662 117 G HN 0.739 nan 8.290 nan 0.000 0.527 118 T N -2.267 112.296 114.554 0.015 0.000 2.944 118 T HA 0.718 5.065 4.350 -0.006 0.000 0.284 118 T C -0.944 173.801 174.700 0.075 0.000 1.010 118 T CA -0.822 61.318 62.100 0.067 0.000 1.025 118 T CB 2.240 71.211 68.868 0.171 0.000 1.079 118 T HN -0.083 nan 8.240 nan 0.000 0.516 119 P HA 0.291 nan 4.420 nan 0.000 0.245 119 P C -0.060 177.266 177.300 0.043 0.000 1.212 119 P CA -0.104 63.025 63.100 0.047 0.000 0.774 119 P CB -0.002 31.718 31.700 0.034 0.000 0.999 120 I N 1.312 121.926 120.570 0.072 0.000 2.452 120 I HA 0.016 4.182 4.170 -0.006 0.000 0.287 120 I C 0.762 176.893 176.117 0.023 0.000 1.079 120 I CA 0.598 61.910 61.300 0.019 0.000 1.387 120 I CB 0.523 38.504 38.000 -0.032 0.000 1.404 120 I HN -0.073 nan 8.210 nan 0.000 0.522 121 D N 3.056 123.452 120.400 -0.007 0.000 2.479 121 D HA 0.076 4.713 4.640 -0.006 0.000 0.216 121 D C 0.510 176.803 176.300 -0.012 0.000 1.110 121 D CA 0.485 54.485 54.000 0.001 0.000 0.841 121 D CB 0.923 41.724 40.800 0.001 0.000 1.040 121 D HN 0.625 nan 8.370 nan 0.000 0.505 122 S N -1.316 114.363 115.700 -0.036 0.000 2.615 122 S HA 0.615 5.081 4.470 -0.006 0.000 0.269 122 S C 0.840 175.399 174.600 -0.068 0.000 1.161 122 S CA -0.213 57.968 58.200 -0.032 0.000 0.817 122 S CB 1.563 64.756 63.200 -0.013 0.000 1.131 122 S HN -0.104 nan 8.310 nan 0.000 0.467 123 A N 0.912 123.718 122.820 -0.023 0.000 1.908 123 A HA -0.070 4.247 4.320 -0.006 0.000 0.218 123 A C 1.588 179.136 177.584 -0.060 0.000 1.181 123 A CA 2.265 54.286 52.037 -0.026 0.000 0.627 123 A CB -1.396 17.720 19.000 0.193 0.000 0.818 123 A HN 0.845 nan 8.150 nan 0.000 0.445 124 D N 0.311 120.700 120.400 -0.018 0.000 2.133 124 D HA -0.140 4.497 4.640 -0.006 0.000 0.195 124 D C 1.396 177.645 176.300 -0.085 0.000 0.997 124 D CA 1.542 55.516 54.000 -0.043 0.000 0.840 124 D CB -0.353 40.429 40.800 -0.031 0.000 0.947 124 D HN 0.414 nan 8.370 nan 0.000 0.452 125 D N -0.178 120.165 120.400 -0.096 0.000 2.144 125 D HA -0.085 4.552 4.640 -0.006 0.000 0.199 125 D C 2.322 178.512 176.300 -0.183 0.000 0.984 125 D CA 0.361 54.294 54.000 -0.111 0.000 0.834 125 D CB -0.287 40.458 40.800 -0.091 0.000 0.955 125 D HN 0.242 nan 8.370 nan 0.000 0.465 126 L N 0.580 121.624 121.223 -0.297 0.000 2.046 126 L HA -0.134 4.202 4.340 -0.006 0.000 0.208 126 L C 2.491 179.075 176.870 -0.476 0.000 1.077 126 L CA 1.141 55.676 54.840 -0.508 0.000 0.747 126 L CB -0.405 41.114 42.059 -0.899 0.000 0.896 126 L HN -0.013 nan 8.230 nan 0.000 0.432 127 A N 1.019 123.626 122.820 -0.355 0.000 1.969 127 A HA -0.200 4.117 4.320 -0.006 0.000 0.218 127 A C 2.097 179.635 177.584 -0.076 0.000 1.169 127 A CA 1.684 53.618 52.037 -0.172 0.000 0.635 127 A CB -0.408 18.561 19.000 -0.051 0.000 0.810 127 A HN 0.552 nan 8.150 nan 0.000 0.445 128 K N -0.396 119.954 120.400 -0.084 0.000 2.505 128 K HA 0.088 4.404 4.320 -0.006 0.000 0.192 128 K C 0.211 176.790 176.600 -0.036 0.000 1.025 128 K CA 0.384 56.646 56.287 -0.041 0.000 1.086 128 K CB -0.124 32.354 32.500 -0.036 0.000 0.840 128 K HN 0.640 nan 8.250 nan 0.000 0.514 129 Q N -0.640 119.123 119.800 -0.062 0.000 2.605 129 Q HA 0.331 4.667 4.340 -0.006 0.000 0.296 129 Q C 0.087 176.054 176.000 -0.055 0.000 1.056 129 Q CA -0.771 55.008 55.803 -0.041 0.000 0.778 129 Q CB 1.467 30.176 28.738 -0.048 0.000 1.497 129 Q HN 0.052 nan 8.270 nan 0.000 0.443 130 T N -4.243 110.311 114.554 0.001 0.000 3.087 130 T HA 0.227 4.573 4.350 -0.006 0.000 0.283 130 T C 1.016 175.782 174.700 0.109 0.000 0.956 130 T CA 0.146 62.286 62.100 0.067 0.000 0.894 130 T CB 0.061 69.049 68.868 0.200 0.000 1.160 130 T HN 0.614 nan 8.240 nan 0.000 0.532 131 K N 1.449 121.887 120.400 0.064 0.000 2.031 131 K HA 0.164 4.481 4.320 -0.006 0.000 0.205 131 K C 0.354 177.012 176.600 0.097 0.000 1.049 131 K CA 0.677 57.012 56.287 0.080 0.000 0.939 131 K CB -0.189 32.347 32.500 0.060 0.000 0.717 131 K HN 0.436 nan 8.250 nan 0.000 0.438 132 I N 3.144 123.751 120.570 0.060 0.000 2.379 132 I HA 0.029 4.195 4.170 -0.006 0.000 0.290 132 I C -0.241 175.924 176.117 0.080 0.000 1.063 132 I CA -0.283 61.057 61.300 0.066 0.000 1.351 132 I CB 1.187 39.156 38.000 -0.053 0.000 1.410 132 I HN 0.197 nan 8.210 nan 0.000 0.505 133 E N 6.555 126.863 120.200 0.180 0.000 2.390 133 E HA 0.336 4.682 4.350 -0.006 0.000 0.261 133 E C -1.262 175.371 176.600 0.054 0.000 1.076 133 E CA -0.193 56.358 56.400 0.250 0.000 0.905 133 E CB 0.797 30.745 29.700 0.413 0.000 0.984 133 E HN 0.523 nan 8.360 nan 0.000 0.427 134 Y N -1.690 118.581 120.300 -0.049 0.000 2.581 134 Y HA 0.743 5.289 4.550 -0.007 0.000 0.337 134 Y C -0.166 175.652 175.900 -0.136 0.000 1.108 134 Y CA -0.886 56.950 58.100 -0.441 0.000 1.033 134 Y CB 1.442 39.638 38.460 -0.441 0.000 1.318 134 Y HN 0.641 nan 8.280 nan 0.000 0.459 135 G N 0.191 108.925 108.800 -0.109 0.000 2.428 135 G HA2 0.769 4.726 3.960 -0.006 0.000 0.305 135 G HA3 0.769 4.726 3.960 -0.006 0.000 0.305 135 G C -2.022 172.951 174.900 0.121 0.000 1.260 135 G CA -0.369 44.784 45.100 0.088 0.000 0.853 135 G HN 1.489 nan 8.290 nan 0.000 0.480 136 A N -1.391 121.542 122.820 0.188 0.000 2.593 136 A HA 0.765 5.081 4.320 -0.006 0.000 0.290 136 A C -0.788 176.909 177.584 0.188 0.000 1.126 136 A CA -0.437 51.709 52.037 0.181 0.000 0.695 136 A CB 1.285 20.396 19.000 0.185 0.000 1.290 136 A HN 1.598 nan 8.150 nan 0.000 0.414 137 V N 2.075 122.085 119.914 0.160 0.000 2.485 137 V HA 0.122 4.239 4.120 -0.006 0.000 0.287 137 V C 1.174 177.346 176.094 0.129 0.000 1.022 137 V CA 0.118 62.496 62.300 0.129 0.000 1.067 137 V CB 0.246 32.132 31.823 0.105 0.000 0.967 137 V HN 0.861 nan 8.190 nan 0.000 0.479 138 R N 4.838 125.410 120.500 0.119 0.000 2.537 138 R HA -0.044 4.292 4.340 -0.006 0.000 0.281 138 R C 0.512 176.873 176.300 0.100 0.000 0.988 138 R CA 0.550 56.723 56.100 0.122 0.000 1.077 138 R CB -0.120 30.235 30.300 0.093 0.000 0.932 138 R HN 0.908 nan 8.270 nan 0.000 0.409 139 D N 0.918 121.382 120.400 0.107 0.000 3.028 139 D HA -0.148 4.488 4.640 -0.006 0.000 0.207 139 D C 0.289 176.621 176.300 0.053 0.000 1.100 139 D CA 1.629 55.671 54.000 0.071 0.000 0.995 139 D CB -1.250 39.584 40.800 0.057 0.000 1.108 139 D HN 0.771 nan 8.370 nan 0.000 0.421 140 G N -0.293 108.547 108.800 0.067 0.000 2.580 140 G HA2 0.330 4.286 3.960 -0.006 0.000 0.278 140 G HA3 0.330 4.286 3.960 -0.006 0.000 0.278 140 G C 1.081 176.003 174.900 0.037 0.000 1.212 140 G CA 0.547 45.675 45.100 0.047 0.000 0.939 140 G HN 0.101 nan 8.290 nan 0.000 0.513 141 S N -0.907 114.797 115.700 0.007 0.000 2.359 141 S HA -0.162 4.304 4.470 -0.006 0.000 0.224 141 S C 2.439 177.071 174.600 0.053 0.000 1.035 141 S CA 2.445 60.645 58.200 -0.001 0.000 1.018 141 S CB -0.570 62.603 63.200 -0.045 0.000 0.876 141 S HN 0.592 nan 8.310 nan 0.000 0.448 142 T N 2.443 117.045 114.554 0.081 0.000 2.708 142 T HA -0.066 4.280 4.350 -0.006 0.000 0.266 142 T C 1.811 176.703 174.700 0.319 0.000 1.037 142 T CA 1.540 63.740 62.100 0.166 0.000 1.146 142 T CB -0.374 68.587 68.868 0.155 0.000 0.865 142 T HN 0.401 nan 8.240 nan 0.000 0.435 143 M N 1.034 120.780 119.600 0.242 0.000 2.106 143 M HA -0.176 4.300 4.480 -0.006 0.000 0.259 143 M C 2.138 178.474 176.300 0.059 0.000 1.068 143 M CA 1.712 57.159 55.300 0.245 0.000 1.100 143 M CB -0.680 32.045 32.600 0.209 0.000 1.351 143 M HN 0.239 nan 8.290 nan 0.000 0.404 144 T N 0.371 114.933 114.554 0.014 0.000 2.788 144 T HA -0.172 4.174 4.350 -0.006 0.000 0.268 144 T C 1.332 175.951 174.700 -0.135 0.000 1.044 144 T CA 1.534 63.572 62.100 -0.104 0.000 1.139 144 T CB -0.595 68.237 68.868 -0.059 0.000 0.867 144 T HN 0.501 nan 8.240 nan 0.000 0.454 145 F N 1.238 121.085 119.950 -0.172 0.000 2.091 145 F HA -0.144 4.380 4.527 -0.005 0.000 0.299 145 F C 1.724 177.303 175.800 -0.367 0.000 1.103 145 F CA 1.364 59.203 58.000 -0.269 0.000 1.228 145 F CB -0.514 38.293 39.000 -0.322 0.000 0.984 145 F HN 0.106 nan 8.300 nan 0.000 0.477 146 F N 0.751 120.632 119.950 -0.115 0.000 2.146 146 F HA -0.129 4.396 4.527 -0.004 0.000 0.298 146 F C 2.538 177.948 175.800 -0.649 0.000 1.096 146 F CA 1.858 59.740 58.000 -0.197 0.000 1.275 146 F CB -0.717 38.378 39.000 0.158 0.000 1.008 146 F HN -0.096 nan 8.300 nan 0.000 0.480 147 K N 0.740 120.535 120.400 -1.007 0.000 2.097 147 K HA -0.175 4.142 4.320 -0.006 0.000 0.206 147 K C 1.553 177.714 176.600 -0.732 0.000 1.049 147 K CA 1.478 56.790 56.287 -1.624 0.000 0.933 147 K CB -0.031 31.725 32.500 -1.239 0.000 0.717 147 K HN 0.178 nan 8.250 nan 0.000 0.442 148 K N 0.176 120.267 120.400 -0.516 0.000 2.367 148 K HA 0.080 4.397 4.320 -0.006 0.000 0.194 148 K C 0.422 176.814 176.600 -0.346 0.000 1.027 148 K CA -0.202 55.876 56.287 -0.349 0.000 1.075 148 K CB 0.705 33.033 32.500 -0.287 0.000 0.845 148 K HN -0.036 nan 8.250 nan 0.000 0.529 149 S N 1.238 116.663 115.700 -0.458 0.000 2.562 149 S HA 0.062 4.528 4.470 -0.006 0.000 0.281 149 S C 0.555 175.055 174.600 -0.167 0.000 1.333 149 S CA 0.029 57.985 58.200 -0.407 0.000 1.052 149 S CB 0.592 63.503 63.200 -0.483 0.000 0.884 149 S HN 0.142 nan 8.310 nan 0.000 0.506 150 K N 3.150 123.476 120.400 -0.124 0.000 2.399 150 K HA 0.323 4.639 4.320 -0.006 0.000 0.204 150 K C -0.445 176.129 176.600 -0.043 0.000 1.023 150 K CA -0.034 56.219 56.287 -0.057 0.000 1.127 150 K CB 0.260 32.730 32.500 -0.051 0.000 0.856 150 K HN 0.570 nan 8.250 nan 0.000 0.514 151 I N 0.760 121.300 120.570 -0.049 0.000 2.371 151 I HA -0.030 4.136 4.170 -0.006 0.000 0.290 151 I C 1.678 177.732 176.117 -0.105 0.000 1.028 151 I CA -0.054 61.186 61.300 -0.101 0.000 1.345 151 I CB 1.657 39.557 38.000 -0.167 0.000 1.407 151 I HN 0.067 nan 8.210 nan 0.000 0.501 152 S N 3.450 119.089 115.700 -0.102 0.000 2.368 152 S HA -0.234 4.232 4.470 -0.006 0.000 0.226 152 S C 1.911 176.488 174.600 -0.037 0.000 1.044 152 S CA 2.665 60.835 58.200 -0.050 0.000 1.062 152 S CB -0.087 63.080 63.200 -0.055 0.000 0.931 152 S HN 0.845 nan 8.310 nan 0.000 0.440 153 T N 0.541 115.002 114.554 -0.155 0.000 2.746 153 T HA -0.075 4.271 4.350 -0.006 0.000 0.267 153 T C 1.454 176.234 174.700 0.133 0.000 1.039 153 T CA 1.751 63.794 62.100 -0.095 0.000 1.142 153 T CB -0.504 68.212 68.868 -0.252 0.000 0.866 153 T HN 0.667 nan 8.240 nan 0.000 0.444 154 Y N 1.186 121.601 120.300 0.192 0.000 2.373 154 Y HA 0.013 4.558 4.550 -0.008 0.000 0.293 154 Y C 2.612 178.731 175.900 0.366 0.000 1.129 154 Y CA 0.206 58.508 58.100 0.337 0.000 1.226 154 Y CB -0.196 38.341 38.460 0.128 0.000 1.000 154 Y HN 0.300 nan 8.280 nan 0.000 0.549 155 E N 0.966 121.364 120.200 0.329 0.000 2.077 155 E HA -0.231 4.115 4.350 -0.006 0.000 0.193 155 E C 2.032 178.829 176.600 0.329 0.000 0.989 155 E CA 1.185 57.769 56.400 0.307 0.000 0.800 155 E CB -0.090 29.712 29.700 0.171 0.000 0.746 155 E HN 0.352 nan 8.360 nan 0.000 0.452 156 K N 0.703 121.258 120.400 0.259 0.000 2.057 156 K HA -0.129 4.188 4.320 -0.006 0.000 0.206 156 K C 2.146 178.939 176.600 0.320 0.000 1.050 156 K CA 1.151 57.576 56.287 0.230 0.000 0.935 156 K CB 0.020 32.616 32.500 0.159 0.000 0.715 156 K HN 0.047 nan 8.250 nan 0.000 0.439 157 M N -0.327 119.518 119.600 0.409 0.000 2.117 157 M HA -0.210 4.267 4.480 -0.006 0.000 0.262 157 M C 2.106 178.698 176.300 0.486 0.000 1.065 157 M CA 1.692 57.296 55.300 0.507 0.000 1.114 157 M CB -0.488 32.390 32.600 0.465 0.000 1.361 157 M HN 0.427 nan 8.290 nan 0.000 0.408 158 W N 1.153 122.645 121.300 0.320 0.000 2.388 158 W HA -0.180 4.478 4.660 -0.003 0.000 0.294 158 W C 2.200 178.812 176.519 0.155 0.000 1.212 158 W CA 1.366 58.851 57.345 0.233 0.000 1.271 158 W CB -0.102 29.517 29.460 0.265 0.000 1.126 158 W HN 0.239 nan 8.180 nan 0.000 0.535 159 A N 0.575 123.432 122.820 0.062 0.000 1.908 159 A HA -0.278 4.038 4.320 -0.006 0.000 0.218 159 A C 1.851 179.351 177.584 -0.139 0.000 1.181 159 A CA 1.806 53.783 52.037 -0.100 0.000 0.627 159 A CB -1.559 17.471 19.000 0.050 0.000 0.818 159 A HN 0.479 nan 8.150 nan 0.000 0.445 160 F N -0.137 119.728 119.950 -0.141 0.000 2.084 160 F HA -0.125 4.398 4.527 -0.007 0.000 0.296 160 F C 2.383 177.975 175.800 -0.347 0.000 1.111 160 F CA 2.026 59.894 58.000 -0.220 0.000 1.224 160 F CB -0.245 38.630 39.000 -0.208 0.000 0.991 160 F HN 0.135 nan 8.300 nan 0.000 0.471 161 M N 0.033 119.551 119.600 -0.136 0.000 2.144 161 M HA -0.223 4.253 4.480 -0.006 0.000 0.260 161 M C 2.131 178.141 176.300 -0.484 0.000 1.067 161 M CA 2.177 57.324 55.300 -0.255 0.000 1.095 161 M CB -0.513 32.054 32.600 -0.054 0.000 1.365 161 M HN 0.383 nan 8.290 nan 0.000 0.406 162 S N -0.932 114.305 115.700 -0.771 0.000 2.548 162 S HA 0.061 4.527 4.470 -0.006 0.000 0.215 162 S C 0.970 175.267 174.600 -0.504 0.000 0.976 162 S CA -0.085 57.603 58.200 -0.853 0.000 0.908 162 S CB -0.514 61.787 63.200 -1.498 0.000 0.781 162 S HN 0.463 nan 8.310 nan 0.000 0.519 163 S N 1.651 117.072 115.700 -0.465 0.000 2.596 163 S HA 0.341 4.807 4.470 -0.006 0.000 0.260 163 S C 0.391 174.799 174.600 -0.319 0.000 1.336 163 S CA -0.614 57.369 58.200 -0.362 0.000 0.993 163 S CB -0.116 62.838 63.200 -0.409 0.000 0.923 163 S HN 0.477 nan 8.310 nan 0.000 0.567 164 R N 1.266 121.622 120.500 -0.240 0.000 3.322 164 R HA -0.200 4.137 4.340 -0.006 0.000 0.253 164 R C -0.002 176.196 176.300 -0.170 0.000 0.987 164 R CA 0.844 56.827 56.100 -0.196 0.000 0.666 164 R CB -2.565 27.599 30.300 -0.226 0.000 1.072 164 R HN 0.896 nan 8.270 nan 0.000 0.447 165 Q N -1.037 118.674 119.800 -0.149 0.000 2.481 165 Q HA -0.319 4.017 4.340 -0.006 0.000 0.258 165 Q C -0.378 175.549 176.000 -0.122 0.000 0.961 165 Q CA 1.399 57.133 55.803 -0.115 0.000 1.121 165 Q CB -0.914 27.773 28.738 -0.085 0.000 1.503 165 Q HN 0.728 nan 8.270 nan 0.000 0.544 166 Q N -2.172 117.523 119.800 -0.176 0.000 2.502 166 Q HA -0.258 4.079 4.340 -0.006 0.000 0.273 166 Q C 0.976 176.899 176.000 -0.128 0.000 1.127 166 Q CA 0.678 56.378 55.803 -0.173 0.000 0.952 166 Q CB -1.928 26.744 28.738 -0.111 0.000 1.333 166 Q HN 0.736 nan 8.270 nan 0.000 0.494 167 S N -1.513 114.097 115.700 -0.150 0.000 2.442 167 S HA -0.016 4.450 4.470 -0.006 0.000 0.236 167 S C 1.741 176.287 174.600 -0.090 0.000 1.007 167 S CA 0.755 58.886 58.200 -0.115 0.000 0.965 167 S CB 0.096 63.221 63.200 -0.125 0.000 0.773 167 S HN 0.565 nan 8.310 nan 0.000 0.504 168 A N 0.788 123.544 122.820 -0.106 0.000 2.208 168 A HA 0.462 4.779 4.320 -0.006 0.000 0.209 168 A C 0.917 178.579 177.584 0.130 0.000 1.161 168 A CA -0.133 51.924 52.037 0.033 0.000 0.782 168 A CB -0.341 18.634 19.000 -0.040 0.000 0.816 168 A HN 0.543 nan 8.150 nan 0.000 0.477 169 L N 0.328 121.578 121.223 0.046 0.000 2.456 169 L HA 0.470 4.807 4.340 -0.006 0.000 0.257 169 L C 0.142 177.049 176.870 0.061 0.000 1.162 169 L CA -0.723 54.174 54.840 0.095 0.000 0.808 169 L CB 1.351 43.458 42.059 0.079 0.000 1.136 169 L HN 0.207 nan 8.230 nan 0.000 0.466 170 V N -1.302 118.662 119.914 0.083 0.000 3.074 170 V HA 0.391 4.507 4.120 -0.006 0.000 0.314 170 V C 0.507 176.630 176.094 0.049 0.000 1.117 170 V CA -0.896 61.425 62.300 0.036 0.000 1.014 170 V CB 1.862 33.704 31.823 0.031 0.000 1.057 170 V HN 0.753 nan 8.190 nan 0.000 0.438 171 K N 1.424 121.842 120.400 0.029 0.000 2.062 171 K HA 0.001 4.317 4.320 -0.006 0.000 0.205 171 K C 0.410 177.037 176.600 0.047 0.000 1.051 171 K CA 1.820 58.127 56.287 0.034 0.000 0.941 171 K CB 0.070 32.581 32.500 0.020 0.000 0.719 171 K HN 1.055 nan 8.250 nan 0.000 0.440 172 N N -2.857 115.873 118.700 0.050 0.000 3.116 172 N HA -0.029 4.707 4.740 -0.006 0.000 0.244 172 N C 0.156 175.707 175.510 0.069 0.000 1.485 172 N CA -0.192 52.894 53.050 0.059 0.000 0.884 172 N CB 1.016 39.533 38.487 0.051 0.000 1.415 172 N HN -0.137 nan 8.380 nan 0.000 0.524 173 S N -1.535 114.210 115.700 0.076 0.000 2.402 173 S HA -0.184 4.282 4.470 -0.006 0.000 0.229 173 S C 1.113 175.764 174.600 0.085 0.000 1.021 173 S CA 1.387 59.642 58.200 0.091 0.000 0.974 173 S CB -0.542 62.714 63.200 0.094 0.000 0.800 173 S HN 0.592 nan 8.310 nan 0.000 0.484 174 D N 1.818 122.260 120.400 0.070 0.000 2.106 174 D HA -0.152 4.484 4.640 -0.006 0.000 0.191 174 D C 1.988 178.318 176.300 0.051 0.000 0.997 174 D CA 1.593 55.630 54.000 0.062 0.000 0.834 174 D CB -0.248 40.583 40.800 0.051 0.000 0.956 174 D HN 0.681 nan 8.370 nan 0.000 0.448 175 E N -0.388 119.835 120.200 0.039 0.000 2.152 175 E HA -0.057 4.290 4.350 -0.006 0.000 0.192 175 E C 2.101 178.708 176.600 0.012 0.000 0.983 175 E CA 0.668 57.078 56.400 0.016 0.000 0.818 175 E CB -0.135 29.566 29.700 0.001 0.000 0.758 175 E HN 0.296 nan 8.360 nan 0.000 0.467 176 G N 1.657 110.490 108.800 0.055 0.000 2.421 176 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.216 176 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.216 176 G C 1.619 176.605 174.900 0.144 0.000 1.171 176 G CA 0.510 45.676 45.100 0.110 0.000 0.775 176 G HN 0.101 nan 8.290 nan 0.000 0.543 177 I N 0.351 120.995 120.570 0.123 0.000 2.226 177 I HA -0.220 3.946 4.170 -0.006 0.000 0.245 177 I C 3.040 179.214 176.117 0.096 0.000 1.100 177 I CA 1.193 62.566 61.300 0.123 0.000 1.374 177 I CB -0.293 37.771 38.000 0.106 0.000 1.057 177 I HN 0.220 nan 8.210 nan 0.000 0.413 178 Q N 0.186 120.022 119.800 0.061 0.000 2.096 178 Q HA -0.267 4.069 4.340 -0.006 0.000 0.204 178 Q C 2.360 178.377 176.000 0.028 0.000 0.982 178 Q CA 1.566 57.392 55.803 0.037 0.000 0.850 178 Q CB -0.277 28.472 28.738 0.018 0.000 0.901 178 Q HN 0.414 nan 8.270 nan 0.000 0.422 179 R N 0.234 120.733 120.500 -0.002 0.000 2.096 179 R HA -0.131 4.206 4.340 -0.006 0.000 0.235 179 R C 2.141 178.500 176.300 0.098 0.000 1.127 179 R CA 1.074 57.132 56.100 -0.071 0.000 0.968 179 R CB -0.053 30.021 30.300 -0.378 0.000 0.861 179 R HN 0.089 nan 8.270 nan 0.000 0.440 180 V N 1.162 121.218 119.914 0.236 0.000 2.343 180 V HA -0.246 3.871 4.120 -0.006 0.000 0.247 180 V C 2.264 178.451 176.094 0.155 0.000 1.051 180 V CA 1.644 64.122 62.300 0.296 0.000 1.036 180 V CB -0.331 31.658 31.823 0.276 0.000 0.654 180 V HN 0.341 nan 8.190 nan 0.000 0.451 181 L N -0.557 120.725 121.223 0.098 0.000 2.093 181 L HA -0.124 4.213 4.340 -0.006 0.000 0.208 181 L C 2.415 179.311 176.870 0.042 0.000 1.085 181 L CA 1.787 56.659 54.840 0.053 0.000 0.755 181 L CB -0.616 41.467 42.059 0.040 0.000 0.904 181 L HN 0.325 nan 8.230 nan 0.000 0.435 182 T N -2.057 112.525 114.554 0.046 0.000 3.037 182 T HA 0.034 4.381 4.350 -0.006 0.000 0.252 182 T C 0.774 175.500 174.700 0.044 0.000 1.073 182 T CA 0.855 62.974 62.100 0.032 0.000 1.091 182 T CB 0.114 68.991 68.868 0.015 0.000 0.935 182 T HN 0.471 nan 8.240 nan 0.000 0.488 183 T N -0.742 113.856 114.554 0.074 0.000 2.888 183 T HA 0.488 4.834 4.350 -0.006 0.000 0.288 183 T C -1.352 173.452 174.700 0.174 0.000 1.063 183 T CA -0.844 61.316 62.100 0.100 0.000 1.010 183 T CB 1.844 70.758 68.868 0.078 0.000 1.214 183 T HN -0.232 nan 8.240 nan 0.000 0.533 184 D N 0.856 121.372 120.400 0.194 0.000 2.483 184 D HA 0.300 4.936 4.640 -0.006 0.000 0.220 184 D C -1.475 175.052 176.300 0.378 0.000 1.173 184 D CA 0.023 54.185 54.000 0.271 0.000 0.964 184 D CB -0.835 40.090 40.800 0.208 0.000 1.046 184 D HN 0.517 nan 8.370 nan 0.000 0.517 185 Y N 1.416 121.887 120.300 0.285 0.000 2.504 185 Y HA 0.571 5.118 4.550 -0.006 0.000 0.344 185 Y C -1.518 174.554 175.900 0.287 0.000 1.023 185 Y CA -1.101 57.131 58.100 0.220 0.000 1.020 185 Y CB 1.587 40.138 38.460 0.151 0.000 1.282 185 Y HN 0.242 nan 8.280 nan 0.000 0.454 186 A N 5.423 127.990 122.820 -0.420 0.000 2.330 186 A HA 0.700 5.016 4.320 -0.006 0.000 0.327 186 A C -2.198 175.061 177.584 -0.542 0.000 1.155 186 A CA -0.659 51.181 52.037 -0.328 0.000 0.803 186 A CB 1.169 19.884 19.000 -0.475 0.000 1.208 186 A HN 0.707 nan 8.150 nan 0.000 0.477 187 L N 3.259 124.387 121.223 -0.159 0.000 2.313 187 L HA 0.501 4.837 4.340 -0.006 0.000 0.283 187 L C -1.007 175.868 176.870 0.008 0.000 1.013 187 L CA -0.483 54.343 54.840 -0.024 0.000 0.816 187 L CB 1.212 43.391 42.059 0.200 0.000 1.236 187 L HN 0.566 nan 8.230 nan 0.000 0.419 188 L N 7.106 128.336 121.223 0.012 0.000 2.276 188 L HA 0.537 4.873 4.340 -0.006 0.000 0.286 188 L C 0.036 176.965 176.870 0.098 0.000 1.061 188 L CA 0.023 54.891 54.840 0.047 0.000 0.807 188 L CB 0.918 42.992 42.059 0.025 0.000 1.177 188 L HN 0.912 nan 8.230 nan 0.000 0.429 189 M N 1.274 120.924 119.600 0.083 0.000 2.833 189 M HA 0.488 4.964 4.480 -0.006 0.000 0.270 189 M C -1.044 175.286 176.300 0.049 0.000 1.209 189 M CA -0.929 54.421 55.300 0.083 0.000 0.826 189 M CB 2.216 34.880 32.600 0.106 0.000 1.657 189 M HN 0.275 nan 8.290 nan 0.000 0.492 190 E N 1.361 121.592 120.200 0.052 0.000 2.413 190 E HA 0.087 4.433 4.350 -0.006 0.000 0.263 190 E C 0.774 177.413 176.600 0.065 0.000 1.015 190 E CA 0.493 56.914 56.400 0.035 0.000 0.916 190 E CB 1.029 30.775 29.700 0.076 0.000 0.947 190 E HN 0.769 nan 8.360 nan 0.000 0.440 191 S N 1.348 117.057 115.700 0.014 0.000 2.423 191 S HA -0.187 4.279 4.470 -0.006 0.000 0.231 191 S C 1.879 176.537 174.600 0.097 0.000 1.014 191 S CA 1.439 59.657 58.200 0.030 0.000 0.965 191 S CB -0.515 62.666 63.200 -0.032 0.000 0.785 191 S HN 0.683 nan 8.310 nan 0.000 0.495 192 T N 0.526 115.154 114.554 0.122 0.000 2.708 192 T HA -0.076 4.271 4.350 -0.006 0.000 0.266 192 T C 2.018 177.024 174.700 0.510 0.000 1.037 192 T CA 1.655 63.929 62.100 0.291 0.000 1.146 192 T CB -1.058 68.035 68.868 0.376 0.000 0.865 192 T HN 0.415 nan 8.240 nan 0.000 0.435 193 S N 1.481 117.397 115.700 0.359 0.000 2.383 193 S HA 0.115 4.581 4.470 -0.006 0.000 0.227 193 S C 2.044 176.815 174.600 0.285 0.000 1.026 193 S CA 0.970 59.352 58.200 0.304 0.000 0.981 193 S CB -0.514 62.812 63.200 0.210 0.000 0.818 193 S HN 0.466 nan 8.310 nan 0.000 0.472 194 I N 1.487 122.192 120.570 0.224 0.000 2.179 194 I HA -0.215 3.951 4.170 -0.006 0.000 0.242 194 I C 2.727 178.972 176.117 0.214 0.000 1.088 194 I CA 1.417 62.826 61.300 0.182 0.000 1.357 194 I CB -0.334 37.741 38.000 0.125 0.000 1.051 194 I HN 0.371 nan 8.210 nan 0.000 0.409 195 E N 0.395 120.758 120.200 0.271 0.000 2.110 195 E HA -0.287 4.059 4.350 -0.006 0.000 0.193 195 E C 2.277 179.107 176.600 0.383 0.000 0.988 195 E CA 1.231 57.810 56.400 0.298 0.000 0.804 195 E CB -0.179 29.697 29.700 0.294 0.000 0.745 195 E HN 0.455 nan 8.360 nan 0.000 0.458 196 Y N 0.495 120.984 120.300 0.315 0.000 2.165 196 Y HA -0.253 4.294 4.550 -0.006 0.000 0.286 196 Y C 2.041 177.951 175.900 0.016 0.000 1.155 196 Y CA 1.638 59.737 58.100 -0.001 0.000 1.164 196 Y CB -0.150 38.160 38.460 -0.252 0.000 0.978 196 Y HN -0.062 nan 8.280 nan 0.000 0.513 197 V N -0.541 119.468 119.914 0.159 0.000 2.323 197 V HA -0.271 3.845 4.120 -0.006 0.000 0.244 197 V C 2.486 178.597 176.094 0.028 0.000 1.041 197 V CA 2.282 64.628 62.300 0.077 0.000 1.025 197 V CB -1.227 30.674 31.823 0.130 0.000 0.656 197 V HN 0.650 nan 8.190 nan 0.000 0.451 198 T N -2.589 112.004 114.554 0.065 0.000 2.915 198 T HA -0.212 4.135 4.350 -0.006 0.000 0.269 198 T C 1.759 176.468 174.700 0.015 0.000 1.071 198 T CA 0.920 63.047 62.100 0.045 0.000 1.132 198 T CB -0.290 68.616 68.868 0.063 0.000 0.878 198 T HN 0.341 nan 8.240 nan 0.000 0.479 199 Q N 0.821 120.622 119.800 0.002 0.000 2.364 199 Q HA 0.091 4.428 4.340 -0.006 0.000 0.207 199 Q C 1.916 177.863 176.000 -0.088 0.000 0.970 199 Q CA 0.976 56.758 55.803 -0.036 0.000 0.888 199 Q CB -0.059 28.655 28.738 -0.041 0.000 0.951 199 Q HN 0.626 nan 8.270 nan 0.000 0.469 200 R N -0.589 119.846 120.500 -0.109 0.000 2.476 200 R HA 0.196 4.532 4.340 -0.006 0.000 0.276 200 R C -0.126 176.139 176.300 -0.057 0.000 0.941 200 R CA -0.018 56.013 56.100 -0.116 0.000 1.088 200 R CB 0.848 31.032 30.300 -0.194 0.000 1.216 200 R HN 0.025 nan 8.270 nan 0.000 0.533 201 N N 0.096 118.777 118.700 -0.032 0.000 2.648 201 N HA 0.085 4.822 4.740 -0.006 0.000 0.261 201 N C -0.324 175.182 175.510 -0.008 0.000 1.138 201 N CA -0.200 52.842 53.050 -0.012 0.000 0.804 201 N CB 1.623 40.112 38.487 0.005 0.000 1.237 201 N HN 0.015 nan 8.380 nan 0.000 0.532 202 C N 0.552 119.844 119.300 -0.012 0.000 2.422 202 C HA -0.023 4.433 4.460 -0.006 0.000 0.286 202 C C 1.851 176.835 174.990 -0.010 0.000 1.412 202 C CA 0.514 59.527 59.018 -0.009 0.000 1.786 202 C CB -0.904 26.829 27.740 -0.011 0.000 1.835 202 C HN 0.635 nan 8.230 nan 0.000 0.533 203 N N -0.154 118.538 118.700 -0.014 0.000 2.280 203 N HA 0.084 4.820 4.740 -0.006 0.000 0.192 203 N C -0.232 175.258 175.510 -0.033 0.000 1.109 203 N CA 0.235 53.270 53.050 -0.026 0.000 0.855 203 N CB 0.425 38.894 38.487 -0.030 0.000 0.974 203 N HN 0.309 nan 8.380 nan 0.000 0.482 204 L N 0.231 121.446 121.223 -0.013 0.000 2.334 204 L HA 0.492 4.828 4.340 -0.006 0.000 0.270 204 L C 0.467 177.348 176.870 0.019 0.000 1.018 204 L CA -0.178 54.663 54.840 0.001 0.000 0.811 204 L CB 1.634 43.710 42.059 0.029 0.000 1.271 204 L HN -0.198 nan 8.230 nan 0.000 0.443 205 T N 0.500 115.076 114.554 0.037 0.000 2.821 205 T HA 0.288 4.634 4.350 -0.006 0.000 0.306 205 T C -1.267 173.476 174.700 0.072 0.000 1.313 205 T CA -0.548 61.581 62.100 0.048 0.000 1.012 205 T CB 1.390 70.280 68.868 0.036 0.000 1.298 205 T HN 0.589 nan 8.240 nan 0.000 0.502 206 Q N 2.939 122.777 119.800 0.063 0.000 2.288 206 Q HA 0.398 4.735 4.340 -0.006 0.000 0.258 206 Q C -0.654 175.378 176.000 0.054 0.000 0.957 206 Q CA -0.510 55.329 55.803 0.059 0.000 0.919 206 Q CB 0.419 29.184 28.738 0.044 0.000 1.185 206 Q HN 0.497 nan 8.270 nan 0.000 0.408 207 I N 4.364 124.967 120.570 0.055 0.000 2.315 207 I HA 0.405 4.571 4.170 -0.006 0.000 0.291 207 I C 0.944 177.070 176.117 0.015 0.000 1.006 207 I CA 0.711 62.038 61.300 0.045 0.000 1.265 207 I CB 0.093 38.121 38.000 0.047 0.000 1.387 207 I HN 0.970 nan 8.210 nan 0.000 0.475 208 G N 4.985 113.792 108.800 0.013 0.000 2.741 208 G HA2 -0.064 3.892 3.960 -0.006 0.000 0.222 208 G HA3 -0.064 3.892 3.960 -0.006 0.000 0.222 208 G C 0.091 174.992 174.900 0.001 0.000 1.364 208 G CA -0.350 44.753 45.100 0.005 0.000 0.866 208 G HN 0.965 nan 8.290 nan 0.000 0.555 209 G N -1.441 107.357 108.800 -0.002 0.000 2.574 209 G HA2 0.656 4.612 3.960 -0.006 0.000 0.248 209 G HA3 0.656 4.612 3.960 -0.006 0.000 0.248 209 G C 0.237 175.120 174.900 -0.029 0.000 1.422 209 G CA -0.693 44.399 45.100 -0.013 0.000 1.051 209 G HN 0.990 nan 8.290 nan 0.000 0.560 210 L N 0.284 121.479 121.223 -0.047 0.000 2.326 210 L HA 0.318 4.654 4.340 -0.006 0.000 0.278 210 L C 1.048 177.864 176.870 -0.090 0.000 1.092 210 L CA -0.362 54.427 54.840 -0.085 0.000 0.810 210 L CB 1.694 43.691 42.059 -0.103 0.000 1.153 210 L HN 0.417 nan 8.230 nan 0.000 0.439 211 I N 0.818 121.291 120.570 -0.162 0.000 3.030 211 I HA -0.062 4.105 4.170 -0.006 0.000 0.270 211 I C 0.519 176.490 176.117 -0.244 0.000 1.211 211 I CA 0.631 61.816 61.300 -0.192 0.000 1.479 211 I CB 0.033 37.797 38.000 -0.394 0.000 1.105 211 I HN 0.776 nan 8.210 nan 0.000 0.447 212 D N -0.468 119.737 120.400 -0.324 0.000 2.812 212 D HA 0.325 4.961 4.640 -0.006 0.000 0.318 212 D C -0.812 175.372 176.300 -0.193 0.000 1.234 212 D CA -0.518 53.330 54.000 -0.253 0.000 0.989 212 D CB 1.316 41.864 40.800 -0.420 0.000 1.442 212 D HN -0.091 nan 8.370 nan 0.000 0.537 213 S N -1.359 114.250 115.700 -0.152 0.000 2.619 213 S HA 0.698 5.164 4.470 -0.006 0.000 0.280 213 S C -0.626 173.884 174.600 -0.149 0.000 1.150 213 S CA -0.898 57.216 58.200 -0.144 0.000 0.978 213 S CB 1.882 65.019 63.200 -0.104 0.000 1.041 213 S HN 0.848 nan 8.310 nan 0.000 0.485 214 K N 0.957 121.243 120.400 -0.190 0.000 2.522 214 K HA 0.873 5.189 4.320 -0.006 0.000 0.275 214 K C -0.614 175.819 176.600 -0.279 0.000 1.006 214 K CA -1.162 55.005 56.287 -0.199 0.000 0.890 214 K CB 1.559 33.958 32.500 -0.169 0.000 1.475 214 K HN 0.840 nan 8.250 nan 0.000 0.441 215 G N 0.422 109.054 108.800 -0.280 0.000 2.659 215 G HA2 0.518 4.475 3.960 -0.006 0.000 0.296 215 G HA3 0.518 4.475 3.960 -0.006 0.000 0.296 215 G C -1.860 172.872 174.900 -0.281 0.000 1.369 215 G CA -0.842 44.038 45.100 -0.367 0.000 0.937 215 G HN 0.463 nan 8.290 nan 0.000 0.485 216 Y N 0.045 120.056 120.300 -0.481 0.000 2.341 216 Y HA 0.617 5.162 4.550 -0.007 0.000 0.337 216 Y C 0.909 176.370 175.900 -0.731 0.000 1.014 216 Y CA -0.861 56.890 58.100 -0.581 0.000 1.111 216 Y CB 2.452 40.483 38.460 -0.715 0.000 1.194 216 Y HN 0.714 nan 8.280 nan 0.000 0.462 217 G N 1.256 110.022 108.800 -0.058 0.000 2.605 217 G HA2 0.525 4.482 3.960 -0.006 0.000 0.296 217 G HA3 0.525 4.482 3.960 -0.006 0.000 0.296 217 G C -1.499 173.748 174.900 0.579 0.000 1.304 217 G CA -0.775 44.481 45.100 0.261 0.000 0.941 217 G HN 0.412 nan 8.290 nan 0.000 0.475 218 V N 0.423 120.647 119.914 0.517 0.000 2.530 218 V HA 0.532 4.648 4.120 -0.006 0.000 0.282 218 V C 1.169 177.343 176.094 0.133 0.000 1.048 218 V CA 0.090 62.569 62.300 0.298 0.000 0.997 218 V CB 1.098 33.028 31.823 0.179 0.000 0.987 218 V HN 0.900 nan 8.190 nan 0.000 0.477 219 G N 3.317 112.092 108.800 -0.043 0.000 2.356 219 G HA2 0.626 4.582 3.960 -0.006 0.000 0.298 219 G HA3 0.626 4.582 3.960 -0.006 0.000 0.298 219 G C -0.133 174.626 174.900 -0.235 0.000 1.145 219 G CA -0.127 44.774 45.100 -0.332 0.000 0.850 219 G HN 0.832 nan 8.290 nan 0.000 0.487 220 T N 0.309 114.708 114.554 -0.258 0.000 2.906 220 T HA 0.691 5.037 4.350 -0.006 0.000 0.295 220 T C -3.133 171.450 174.700 -0.194 0.000 1.061 220 T CA -2.002 59.998 62.100 -0.166 0.000 1.000 220 T CB 2.560 71.387 68.868 -0.068 0.000 1.103 220 T HN 0.228 nan 8.240 nan 0.000 0.486 221 P HA 0.301 nan 4.420 nan 0.000 0.271 221 P C -0.048 177.201 177.300 -0.086 0.000 1.216 221 P CA -0.522 62.475 63.100 -0.172 0.000 0.776 221 P CB 0.238 31.841 31.700 -0.162 0.000 0.881 222 I N 1.732 122.248 120.570 -0.091 0.000 2.815 222 I HA 0.035 4.201 4.170 -0.006 0.000 0.291 222 I C 1.689 177.810 176.117 0.007 0.000 1.209 222 I CA 1.474 62.749 61.300 -0.042 0.000 1.431 222 I CB -0.476 37.499 38.000 -0.041 0.000 1.351 222 I HN 0.747 nan 8.210 nan 0.000 0.585 223 G N 3.686 112.487 108.800 0.002 0.000 2.176 223 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.253 223 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.253 223 G C 0.462 175.361 174.900 -0.002 0.000 0.979 223 G CA 0.250 45.353 45.100 0.004 0.000 0.641 223 G HN 0.734 nan 8.290 nan 0.000 0.530 224 S N 1.491 117.196 115.700 0.008 0.000 2.549 224 S HA 0.434 4.900 4.470 -0.006 0.000 0.286 224 S C 0.110 174.669 174.600 -0.068 0.000 1.314 224 S CA -0.113 58.096 58.200 0.015 0.000 1.062 224 S CB 1.087 64.331 63.200 0.073 0.000 0.865 224 S HN 0.242 nan 8.310 nan 0.000 0.498 225 P HA -0.000 nan 4.420 nan 0.000 0.239 225 P C -0.015 177.024 177.300 -0.436 0.000 1.184 225 P CA 0.903 63.788 63.100 -0.358 0.000 0.760 225 P CB -0.145 31.242 31.700 -0.520 0.000 0.884 226 Y N -1.420 118.854 120.300 -0.043 0.000 2.442 226 Y HA 0.238 4.784 4.550 -0.007 0.000 0.250 226 Y C 2.682 178.566 175.900 -0.028 0.000 1.113 226 Y CA -0.474 57.596 58.100 -0.050 0.000 1.273 226 Y CB -0.272 38.112 38.460 -0.126 0.000 1.138 226 Y HN -0.227 nan 8.280 nan 0.000 0.522 227 R N 1.265 121.816 120.500 0.085 0.000 2.122 227 R HA -0.215 4.121 4.340 -0.006 0.000 0.236 227 R C 1.048 177.387 176.300 0.066 0.000 1.129 227 R CA 2.506 58.642 56.100 0.060 0.000 0.925 227 R CB -0.505 29.812 30.300 0.028 0.000 0.850 227 R HN 0.294 nan 8.270 nan 0.000 0.431 228 D N 0.087 120.514 120.400 0.046 0.000 2.117 228 D HA -0.091 4.545 4.640 -0.006 0.000 0.198 228 D C 1.986 178.324 176.300 0.063 0.000 0.982 228 D CA 1.209 55.237 54.000 0.046 0.000 0.828 228 D CB -0.045 40.770 40.800 0.026 0.000 0.967 228 D HN 0.265 nan 8.370 nan 0.000 0.464 229 K N 0.033 120.477 120.400 0.073 0.000 2.097 229 K HA -0.035 4.281 4.320 -0.006 0.000 0.206 229 K C 2.195 178.867 176.600 0.120 0.000 1.049 229 K CA 0.574 56.920 56.287 0.098 0.000 0.933 229 K CB 0.011 32.587 32.500 0.126 0.000 0.717 229 K HN 0.175 nan 8.250 nan 0.000 0.442 230 I N 0.577 121.225 120.570 0.129 0.000 2.226 230 I HA -0.274 3.892 4.170 -0.006 0.000 0.245 230 I C 2.190 178.377 176.117 0.117 0.000 1.100 230 I CA 1.227 62.603 61.300 0.126 0.000 1.374 230 I CB -0.405 37.663 38.000 0.113 0.000 1.057 230 I HN 0.165 nan 8.210 nan 0.000 0.413 231 T N 1.206 115.824 114.554 0.106 0.000 2.684 231 T HA -0.153 4.193 4.350 -0.006 0.000 0.267 231 T C 1.895 176.648 174.700 0.088 0.000 1.036 231 T CA 1.525 63.685 62.100 0.100 0.000 1.148 231 T CB -0.282 68.637 68.868 0.085 0.000 0.863 231 T HN 0.230 nan 8.240 nan 0.000 0.436 232 I N 1.213 121.830 120.570 0.077 0.000 2.226 232 I HA -0.183 3.983 4.170 -0.006 0.000 0.245 232 I C 2.841 179.002 176.117 0.072 0.000 1.100 232 I CA 1.120 62.460 61.300 0.067 0.000 1.374 232 I CB -0.435 37.600 38.000 0.058 0.000 1.057 232 I HN 0.184 nan 8.210 nan 0.000 0.413 233 A N 0.920 123.791 122.820 0.084 0.000 1.933 233 A HA -0.149 4.167 4.320 -0.006 0.000 0.218 233 A C 2.300 179.932 177.584 0.081 0.000 1.175 233 A CA 1.412 53.497 52.037 0.080 0.000 0.628 233 A CB -0.776 18.280 19.000 0.092 0.000 0.814 233 A HN 0.396 nan 8.150 nan 0.000 0.444 234 I N -0.529 120.101 120.570 0.100 0.000 2.315 234 I HA -0.244 3.922 4.170 -0.006 0.000 0.248 234 I C 2.336 178.513 176.117 0.101 0.000 1.117 234 I CA 0.976 62.348 61.300 0.120 0.000 1.404 234 I CB -0.323 37.778 38.000 0.168 0.000 1.071 234 I HN 0.287 nan 8.210 nan 0.000 0.419 235 L N 0.167 121.440 121.223 0.084 0.000 2.046 235 L HA -0.256 4.081 4.340 -0.006 0.000 0.208 235 L C 2.721 179.626 176.870 0.058 0.000 1.077 235 L CA 1.433 56.312 54.840 0.066 0.000 0.747 235 L CB -0.552 41.540 42.059 0.054 0.000 0.896 235 L HN 0.342 nan 8.230 nan 0.000 0.432 236 Q N 0.373 120.207 119.800 0.057 0.000 2.030 236 Q HA -0.232 4.105 4.340 -0.006 0.000 0.204 236 Q C 2.360 178.391 176.000 0.051 0.000 0.986 236 Q CA 1.706 57.538 55.803 0.048 0.000 0.843 236 Q CB -0.112 28.654 28.738 0.046 0.000 0.904 236 Q HN 0.492 nan 8.270 nan 0.000 0.420 237 L N 0.366 121.624 121.223 0.060 0.000 2.083 237 L HA -0.219 4.117 4.340 -0.006 0.000 0.209 237 L C 2.729 179.645 176.870 0.077 0.000 1.083 237 L CA 1.506 56.384 54.840 0.063 0.000 0.752 237 L CB -0.450 41.647 42.059 0.063 0.000 0.899 237 L HN 0.409 nan 8.230 nan 0.000 0.433 238 Q N 0.262 120.111 119.800 0.082 0.000 2.046 238 Q HA -0.220 4.116 4.340 -0.006 0.000 0.200 238 Q C 2.090 178.124 176.000 0.058 0.000 0.975 238 Q CA 1.550 57.401 55.803 0.080 0.000 0.836 238 Q CB 0.064 28.847 28.738 0.074 0.000 0.896 238 Q HN 0.465 nan 8.270 nan 0.000 0.428 239 E N 0.420 120.648 120.200 0.046 0.000 2.110 239 E HA -0.208 4.138 4.350 -0.006 0.000 0.193 239 E C 1.577 178.196 176.600 0.030 0.000 0.988 239 E CA 1.445 57.864 56.400 0.032 0.000 0.804 239 E CB -0.018 29.699 29.700 0.029 0.000 0.745 239 E HN 0.645 nan 8.360 nan 0.000 0.458 240 E N -0.212 120.011 120.200 0.038 0.000 2.502 240 E HA 0.052 4.398 4.350 -0.006 0.000 0.194 240 E C 1.102 177.729 176.600 0.045 0.000 1.062 240 E CA 0.539 56.961 56.400 0.036 0.000 0.867 240 E CB 0.216 29.936 29.700 0.035 0.000 0.888 240 E HN 0.234 nan 8.360 nan 0.000 0.510 241 G N 1.930 110.764 108.800 0.056 0.000 2.159 241 G HA2 -0.348 3.608 3.960 -0.006 0.000 0.256 241 G HA3 -0.348 3.608 3.960 -0.006 0.000 0.256 241 G C 0.928 175.902 174.900 0.124 0.000 0.977 241 G CA 0.578 45.726 45.100 0.080 0.000 0.652 241 G HN 0.318 nan 8.290 nan 0.000 0.531 242 K N -0.318 120.141 120.400 0.098 0.000 2.155 242 K HA 0.227 4.544 4.320 -0.006 0.000 0.203 242 K C 2.542 179.214 176.600 0.120 0.000 1.052 242 K CA 1.063 57.406 56.287 0.094 0.000 0.948 242 K CB -0.145 32.391 32.500 0.060 0.000 0.728 242 K HN 0.461 nan 8.250 nan 0.000 0.448 243 L N 0.006 121.316 121.223 0.145 0.000 2.046 243 L HA -0.222 4.114 4.340 -0.006 0.000 0.208 243 L C 2.582 179.588 176.870 0.228 0.000 1.077 243 L CA 1.454 56.414 54.840 0.201 0.000 0.747 243 L CB -0.603 41.585 42.059 0.214 0.000 0.896 243 L HN 0.299 nan 8.230 nan 0.000 0.432 244 H N 0.255 119.390 119.070 0.107 0.000 2.321 244 H HA -0.177 4.375 4.556 -0.007 0.000 0.300 244 H C 2.338 177.730 175.328 0.107 0.000 1.087 244 H CA 1.897 57.996 56.048 0.084 0.000 1.319 244 H CB 0.030 29.821 29.762 0.049 0.000 1.379 244 H HN 0.129 nan 8.280 nan 0.000 0.501 245 M N -0.609 119.065 119.600 0.124 0.000 2.213 245 M HA -0.155 4.321 4.480 -0.006 0.000 0.263 245 M C 2.293 178.637 176.300 0.073 0.000 1.062 245 M CA 1.573 56.908 55.300 0.058 0.000 1.105 245 M CB -0.170 32.489 32.600 0.097 0.000 1.385 245 M HN 0.394 nan 8.290 nan 0.000 0.417 246 M N -0.235 119.453 119.600 0.145 0.000 2.175 246 M HA -0.165 4.311 4.480 -0.006 0.000 0.264 246 M C 2.201 178.813 176.300 0.520 0.000 1.063 246 M CA 1.424 56.875 55.300 0.252 0.000 1.119 246 M CB -0.410 32.244 32.600 0.090 0.000 1.377 246 M HN 0.050 nan 8.290 nan 0.000 0.415 247 K N 0.786 121.440 120.400 0.423 0.000 2.026 247 K HA -0.153 4.163 4.320 -0.006 0.000 0.208 247 K C 1.810 178.583 176.600 0.290 0.000 1.048 247 K CA 1.447 57.908 56.287 0.291 0.000 0.929 247 K CB -0.028 32.416 32.500 -0.094 0.000 0.713 247 K HN 0.100 nan 8.250 nan 0.000 0.439 248 E N 0.752 120.980 120.200 0.045 0.000 2.150 248 E HA -0.177 4.169 4.350 -0.006 0.000 0.193 248 E C 1.801 178.459 176.600 0.097 0.000 0.985 248 E CA 0.923 57.339 56.400 0.027 0.000 0.814 248 E CB -0.179 29.439 29.700 -0.137 0.000 0.752 248 E HN 0.431 nan 8.360 nan 0.000 0.466 249 K N -0.307 120.131 120.400 0.064 0.000 2.074 249 K HA -0.184 4.132 4.320 -0.006 0.000 0.209 249 K C 1.628 178.082 176.600 -0.244 0.000 1.048 249 K CA 1.649 57.847 56.287 -0.148 0.000 0.926 249 K CB -0.146 32.191 32.500 -0.271 0.000 0.713 249 K HN 0.131 nan 8.250 nan 0.000 0.444 250 W N -1.274 120.200 121.300 0.290 0.000 2.762 250 W HA 0.125 4.782 4.660 -0.006 0.000 0.265 250 W C 1.929 178.573 176.519 0.208 0.000 1.263 250 W CA -0.591 56.902 57.345 0.247 0.000 1.411 250 W CB -0.021 29.615 29.460 0.294 0.000 1.065 250 W HN 0.119 nan 8.180 nan 0.000 0.609 251 W N 0.849 122.303 121.300 0.256 0.000 2.576 251 W HA 0.127 4.783 4.660 -0.007 0.000 0.275 251 W C 0.714 177.238 176.519 0.008 0.000 1.241 251 W CA 0.248 57.698 57.345 0.175 0.000 1.328 251 W CB -0.132 29.410 29.460 0.137 0.000 1.092 251 W HN -0.481 nan 8.180 nan 0.000 0.586 252 R N 0.954 121.567 120.500 0.188 0.000 2.484 252 R HA 0.223 4.559 4.340 -0.006 0.000 0.293 252 R C 0.386 176.669 176.300 -0.028 0.000 1.023 252 R CA 0.323 56.460 56.100 0.061 0.000 1.037 252 R CB 0.368 30.689 30.300 0.035 0.000 0.951 252 R HN -0.080 nan 8.270 nan 0.000 0.418 253 G N 1.846 110.611 108.800 -0.058 0.000 2.816 253 G HA2 0.209 4.165 3.960 -0.006 0.000 0.288 253 G HA3 0.209 4.165 3.960 -0.006 0.000 0.288 253 G C -0.430 174.428 174.900 -0.069 0.000 1.334 253 G CA -0.880 44.156 45.100 -0.108 0.000 0.978 253 G HN 0.631 nan 8.290 nan 0.000 0.493 254 N N 0.000 118.657 118.700 -0.072 0.000 1.763 254 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 254 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 254 N CB 0.000 38.460 38.487 -0.046 0.000 1.341 254 N HN 0.000 nan 8.380 nan 0.000 0.667