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 3kub_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLSIGIVGAT GQVGQVMRTL LDERDFPASA VRFFASARSQ GRKLAFRGQE DATA SEQUENCE IEVEDAETAD PSGLDIALFS AGSAMSKVQA PRFAAAGVTV IDNSSAWRKD DATA SEQUENCE PDVPLVVSEV NFERDAHRRP KGIIANPNCT TMAAMPVLKV LHDEARLVRL DATA SEQUENCE VVSSYQAVSG SGLAGVAELA EQARAVIGGA EQLVYDGGAL EFPPPNTYVA DATA SEQUENCE PIAFNVVPLA GSLVDDGSGE TDEDQKLRFE SRKILGIPDL LVSGTCVRVP DATA SEQUENCE VFTGHSLSIN AEFAQPLSPE RARELLDGAT GVQLVDVPTP LAAAGVDESL DATA SEQUENCE VGRIRRDPGV PDGRGLALFV SGDNLRKGAA LNTIQIAELL TAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.915 174.900 0.026 0.000 0.946 2 G CA 0.000 45.104 45.100 0.007 0.000 0.502 3 L N 1.069 122.308 121.223 0.028 0.000 2.525 3 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 3 L C 0.739 177.676 176.870 0.111 0.000 1.218 3 L CA 0.147 55.035 54.840 0.080 0.000 0.878 3 L CB 1.256 43.375 42.059 0.100 0.000 1.127 3 L HN 0.495 nan 8.230 nan 0.000 0.492 4 S N 5.406 121.177 115.700 0.117 0.000 2.456 4 S HA 0.538 5.008 4.470 -0.000 0.000 0.316 4 S C -0.597 174.089 174.600 0.143 0.000 1.089 4 S CA -0.746 57.520 58.200 0.110 0.000 1.101 4 S CB 0.773 64.021 63.200 0.080 0.000 0.995 4 S HN 0.437 nan 8.310 nan 0.000 0.468 5 I N 4.104 124.755 120.570 0.134 0.000 2.545 5 I HA 0.599 4.769 4.170 -0.000 0.000 0.292 5 I C 0.438 176.619 176.117 0.106 0.000 1.040 5 I CA -0.334 61.036 61.300 0.116 0.000 1.068 5 I CB 1.589 39.643 38.000 0.091 0.000 1.251 5 I HN 0.837 nan 8.210 nan 0.000 0.424 6 G N 6.938 115.848 108.800 0.185 0.000 2.498 6 G HA2 0.758 4.718 3.960 -0.000 0.000 0.312 6 G HA3 0.758 4.718 3.960 -0.000 0.000 0.312 6 G C -1.260 173.805 174.900 0.274 0.000 1.230 6 G CA -0.465 44.832 45.100 0.330 0.000 0.968 6 G HN 0.453 nan 8.290 nan 0.000 0.481 7 I N 1.102 121.893 120.570 0.368 0.000 2.447 7 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 7 I C -0.699 175.545 176.117 0.213 0.000 1.023 7 I CA -0.896 60.528 61.300 0.206 0.000 1.083 7 I CB 2.274 40.347 38.000 0.122 0.000 1.245 7 I HN 0.039 nan 8.210 nan 0.000 0.434 8 V N 4.867 124.733 119.914 -0.081 0.000 2.370 8 V HA 0.614 4.734 4.120 -0.000 0.000 0.283 8 V C 0.775 176.725 176.094 -0.239 0.000 1.023 8 V CA -0.221 61.913 62.300 -0.277 0.000 0.857 8 V CB 1.139 32.287 31.823 -1.125 0.000 0.985 8 V HN 1.077 nan 8.190 nan 0.000 0.443 9 G N 4.155 112.882 108.800 -0.123 0.000 2.248 9 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.252 9 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.252 9 G C 0.727 175.569 174.900 -0.098 0.000 1.085 9 G CA 0.323 45.368 45.100 -0.093 0.000 0.845 9 G HN 1.319 nan 8.290 nan 0.000 0.494 10 A N -0.390 122.358 122.820 -0.121 0.000 2.066 10 A HA 0.278 4.598 4.320 -0.000 0.000 0.218 10 A C 2.449 179.888 177.584 -0.241 0.000 1.157 10 A CA 2.460 54.341 52.037 -0.259 0.000 0.670 10 A CB -0.368 18.343 19.000 -0.481 0.000 0.804 10 A HN 1.627 nan 8.150 nan 0.000 0.453 11 T N -3.235 111.231 114.554 -0.146 0.000 3.081 11 T HA 0.360 4.710 4.350 -0.000 0.000 0.250 11 T C 1.034 175.689 174.700 -0.076 0.000 1.100 11 T CA 0.472 62.507 62.100 -0.110 0.000 1.038 11 T CB -0.126 68.701 68.868 -0.069 0.000 0.962 11 T HN 0.346 nan 8.240 nan 0.000 0.516 12 G N 0.365 109.124 108.800 -0.068 0.000 2.563 12 G HA2 0.329 4.289 3.960 -0.000 0.000 0.283 12 G HA3 0.329 4.289 3.960 -0.000 0.000 0.283 12 G C 0.496 175.371 174.900 -0.041 0.000 1.309 12 G CA -0.521 44.553 45.100 -0.043 0.000 1.022 12 G HN 0.312 nan 8.290 nan 0.000 0.501 13 Q N -1.631 118.155 119.800 -0.022 0.000 2.050 13 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 13 Q C 2.840 178.828 176.000 -0.020 0.000 0.980 13 Q CA 1.416 57.210 55.803 -0.015 0.000 0.840 13 Q CB -0.214 28.526 28.738 0.003 0.000 0.898 13 Q HN 0.334 nan 8.270 nan 0.000 0.424 14 V N -0.148 119.755 119.914 -0.018 0.000 2.307 14 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 14 V C 2.178 178.251 176.094 -0.036 0.000 1.045 14 V CA 1.918 64.207 62.300 -0.019 0.000 1.024 14 V CB -1.118 30.701 31.823 -0.007 0.000 0.651 14 V HN 0.566 nan 8.190 nan 0.000 0.449 15 G N -0.660 108.106 108.800 -0.057 0.000 2.442 15 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.219 15 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.219 15 G C 1.507 176.337 174.900 -0.117 0.000 1.141 15 G CA 1.193 46.232 45.100 -0.101 0.000 0.763 15 G HN 0.538 nan 8.290 nan 0.000 0.554 16 Q N 0.352 120.098 119.800 -0.090 0.000 2.050 16 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 16 Q C 2.516 178.497 176.000 -0.031 0.000 0.980 16 Q CA 2.042 57.804 55.803 -0.069 0.000 0.840 16 Q CB -0.488 28.219 28.738 -0.051 0.000 0.898 16 Q HN 0.271 nan 8.270 nan 0.000 0.424 17 V N 0.513 120.414 119.914 -0.021 0.000 2.427 17 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 17 V C 2.328 178.427 176.094 0.008 0.000 1.051 17 V CA 1.912 64.211 62.300 -0.002 0.000 1.048 17 V CB -0.673 31.148 31.823 -0.004 0.000 0.666 17 V HN 0.428 nan 8.190 nan 0.000 0.456 18 M N -0.363 119.232 119.600 -0.008 0.000 2.073 18 M HA -0.232 4.248 4.480 -0.000 0.000 0.258 18 M C 2.503 178.831 176.300 0.047 0.000 1.070 18 M CA 2.114 57.412 55.300 -0.003 0.000 1.103 18 M CB -0.565 32.015 32.600 -0.033 0.000 1.321 18 M HN 0.207 nan 8.290 nan 0.000 0.405 19 R N -0.556 119.970 120.500 0.044 0.000 2.083 19 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 19 R C 2.230 178.687 176.300 0.262 0.000 1.137 19 R CA 1.942 58.162 56.100 0.199 0.000 0.951 19 R CB -1.028 29.337 30.300 0.108 0.000 0.851 19 R HN 0.401 nan 8.270 nan 0.000 0.434 20 T N 1.806 116.433 114.554 0.122 0.000 2.720 20 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 20 T C 1.913 176.671 174.700 0.097 0.000 1.037 20 T CA 1.186 63.338 62.100 0.087 0.000 1.144 20 T CB -0.143 68.749 68.868 0.040 0.000 0.864 20 T HN 0.142 nan 8.240 nan 0.000 0.444 21 L N 0.058 121.336 121.223 0.093 0.000 2.109 21 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 21 L C 2.381 179.334 176.870 0.139 0.000 1.086 21 L CA 0.378 55.270 54.840 0.087 0.000 0.760 21 L CB -0.535 41.557 42.059 0.055 0.000 0.910 21 L HN 0.184 nan 8.230 nan 0.000 0.437 22 L N 0.364 121.700 121.223 0.188 0.000 2.043 22 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 22 L C 2.279 179.367 176.870 0.363 0.000 1.075 22 L CA 1.949 56.966 54.840 0.294 0.000 0.752 22 L CB -0.976 41.287 42.059 0.339 0.000 0.891 22 L HN 0.355 nan 8.230 nan 0.000 0.432 23 D N -0.613 119.954 120.400 0.280 0.000 2.085 23 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 23 D C 1.976 178.306 176.300 0.051 0.000 0.981 23 D CA 1.335 55.358 54.000 0.039 0.000 0.834 23 D CB 0.034 40.709 40.800 -0.207 0.000 0.992 23 D HN 0.405 nan 8.370 nan 0.000 0.457 24 E N -0.411 119.822 120.200 0.056 0.000 2.204 24 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 24 E C 1.893 178.530 176.600 0.061 0.000 0.990 24 E CA 0.561 56.984 56.400 0.040 0.000 0.821 24 E CB 0.029 29.748 29.700 0.032 0.000 0.750 24 E HN 0.270 nan 8.360 nan 0.000 0.477 25 R N 0.697 121.259 120.500 0.103 0.000 2.359 25 R HA 0.014 4.354 4.340 -0.000 0.000 0.231 25 R C -0.382 175.996 176.300 0.130 0.000 0.913 25 R CA -0.016 56.152 56.100 0.114 0.000 1.075 25 R CB 0.345 30.731 30.300 0.144 0.000 1.087 25 R HN -0.005 nan 8.270 nan 0.000 0.515 26 D N 0.877 121.353 120.400 0.127 0.000 2.686 26 D HA -0.245 4.395 4.640 -0.000 0.000 0.235 26 D C -0.773 175.602 176.300 0.125 0.000 1.160 26 D CA 0.932 54.997 54.000 0.108 0.000 0.645 26 D CB -1.168 39.660 40.800 0.047 0.000 1.039 26 D HN 0.223 nan 8.370 nan 0.000 0.423 27 F N 1.565 121.570 119.950 0.092 0.000 2.557 27 F HA 0.166 4.693 4.527 -0.000 0.000 0.384 27 F C -1.189 174.664 175.800 0.088 0.000 1.057 27 F CA -1.597 56.456 58.000 0.088 0.000 1.169 27 F CB 0.767 39.829 39.000 0.103 0.000 1.070 27 F HN -0.106 nan 8.300 nan 0.000 0.554 28 P HA 0.095 nan 4.420 nan 0.000 0.238 28 P C -0.880 176.308 177.300 -0.186 0.000 1.714 28 P CA 0.034 62.959 63.100 -0.292 0.000 0.908 28 P CB -0.446 31.061 31.700 -0.322 0.000 1.893 29 A N 1.078 123.951 122.820 0.088 0.000 2.328 29 A HA 0.387 4.707 4.320 -0.000 0.000 0.284 29 A C 1.394 179.049 177.584 0.119 0.000 1.160 29 A CA -0.241 51.921 52.037 0.208 0.000 0.818 29 A CB 0.496 19.724 19.000 0.380 0.000 1.087 29 A HN 0.322 nan 8.150 nan 0.000 0.504 30 S N 1.205 116.951 115.700 0.077 0.000 2.524 30 S HA 0.489 4.959 4.470 -0.000 0.000 0.216 30 S C 0.622 175.245 174.600 0.038 0.000 0.987 30 S CA 0.479 58.710 58.200 0.051 0.000 0.909 30 S CB -0.045 63.173 63.200 0.031 0.000 0.781 30 S HN 1.723 nan 8.310 nan 0.000 0.521 31 A N 0.543 123.383 122.820 0.033 0.000 2.515 31 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 31 A C -1.231 176.324 177.584 -0.049 0.000 1.059 31 A CA -0.656 51.372 52.037 -0.016 0.000 0.698 31 A CB 1.831 20.820 19.000 -0.017 0.000 1.289 31 A HN 0.291 nan 8.150 nan 0.000 0.404 32 V N 2.049 121.857 119.914 -0.176 0.000 2.638 32 V HA 0.611 4.731 4.120 -0.000 0.000 0.306 32 V C -0.157 175.675 176.094 -0.436 0.000 1.052 32 V CA -0.533 61.577 62.300 -0.318 0.000 0.885 32 V CB 1.913 33.384 31.823 -0.586 0.000 0.999 32 V HN 0.990 nan 8.190 nan 0.000 0.424 33 R N 3.143 123.451 120.500 -0.321 0.000 2.854 33 R HA 0.775 5.115 4.340 -0.000 0.000 0.271 33 R C -1.713 174.395 176.300 -0.319 0.000 0.996 33 R CA -0.623 55.222 56.100 -0.425 0.000 0.961 33 R CB 2.215 32.361 30.300 -0.257 0.000 1.182 33 R HN 0.470 nan 8.270 nan 0.000 0.479 34 F N 0.936 120.583 119.950 -0.504 0.000 2.563 34 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 34 F C -0.673 174.764 175.800 -0.605 0.000 1.076 34 F CA -1.408 56.387 58.000 -0.340 0.000 0.921 34 F CB 1.362 40.242 39.000 -0.201 0.000 1.209 34 F HN 0.303 nan 8.300 nan 0.000 0.462 35 F N 0.627 120.661 119.950 0.140 0.000 2.613 35 F HA 0.849 5.376 4.527 0.000 0.000 0.310 35 F C 0.057 175.844 175.800 -0.021 0.000 1.085 35 F CA -0.940 57.090 58.000 0.050 0.000 0.945 35 F CB 1.679 40.698 39.000 0.033 0.000 1.298 35 F HN 0.632 nan 8.300 nan 0.000 0.455 36 A N 0.534 123.452 122.820 0.164 0.000 3.136 36 A HA 0.887 5.207 4.320 -0.000 0.000 0.299 36 A C -1.090 176.532 177.584 0.064 0.000 1.197 36 A CA -0.211 51.864 52.037 0.064 0.000 0.640 36 A CB 1.057 20.073 19.000 0.026 0.000 1.440 36 A HN 0.975 nan 8.150 nan 0.000 0.614 37 S N -1.683 114.038 115.700 0.035 0.000 2.568 37 S HA 0.618 5.088 4.470 -0.000 0.000 0.302 37 S C 1.119 175.739 174.600 0.034 0.000 1.082 37 S CA 0.706 58.928 58.200 0.037 0.000 1.009 37 S CB 1.301 64.514 63.200 0.021 0.000 1.069 37 S HN 2.542 nan 8.310 nan 0.000 0.500 38 A N 1.834 124.676 122.820 0.038 0.000 1.405 38 A HA -0.376 3.944 4.320 -0.000 0.000 0.364 38 A C 2.043 179.641 177.584 0.023 0.000 4.674 38 A CA 3.011 55.066 52.037 0.030 0.000 0.951 38 A CB -1.433 17.582 19.000 0.025 0.000 0.718 38 A HN 0.873 nan 8.150 nan 0.000 0.581 39 R N -2.004 118.506 120.500 0.018 0.000 2.191 39 R HA 0.273 4.613 4.340 -0.000 0.000 0.187 39 R C 1.074 177.381 176.300 0.012 0.000 1.078 39 R CA 0.835 56.943 56.100 0.014 0.000 1.139 39 R CB -0.157 30.149 30.300 0.010 0.000 1.120 39 R HN 0.371 nan 8.270 nan 0.000 0.536 40 S N 2.056 117.761 115.700 0.008 0.000 3.902 40 S HA -0.016 4.454 4.470 -0.000 0.000 0.176 40 S C 0.574 175.179 174.600 0.009 0.000 1.153 40 S CA 0.229 58.432 58.200 0.006 0.000 0.954 40 S CB -0.040 63.160 63.200 -0.000 0.000 1.530 40 S HN 0.288 nan 8.310 nan 0.000 0.445 41 Q N 0.678 120.486 119.800 0.014 0.000 2.398 41 Q HA 0.085 4.425 4.340 -0.000 0.000 0.238 41 Q C 1.735 177.745 176.000 0.017 0.000 0.761 41 Q CA 0.726 56.541 55.803 0.020 0.000 0.960 41 Q CB -0.403 28.352 28.738 0.028 0.000 1.288 41 Q HN 0.591 nan 8.270 nan 0.000 0.503 42 G N 2.168 110.976 108.800 0.013 0.000 2.408 42 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.215 42 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.215 42 G C 0.558 175.463 174.900 0.009 0.000 1.156 42 G CA 0.407 45.512 45.100 0.008 0.000 0.793 42 G HN 0.429 nan 8.290 nan 0.000 0.535 43 R N -0.136 120.371 120.500 0.013 0.000 2.425 43 R HA -0.073 4.267 4.340 -0.000 0.000 0.287 43 R C -0.599 175.719 176.300 0.030 0.000 0.976 43 R CA 0.806 56.918 56.100 0.019 0.000 1.067 43 R CB -0.052 30.259 30.300 0.018 0.000 0.841 43 R HN 0.102 nan 8.270 nan 0.000 0.431 44 K N 1.227 121.652 120.400 0.040 0.000 2.318 44 K HA 0.488 4.808 4.320 -0.000 0.000 0.249 44 K C -0.703 175.955 176.600 0.096 0.000 0.942 44 K CA -0.905 55.419 56.287 0.063 0.000 0.808 44 K CB 1.895 34.420 32.500 0.042 0.000 1.189 44 K HN 0.393 nan 8.250 nan 0.000 0.428 45 L N 1.434 122.762 121.223 0.175 0.000 2.365 45 L HA 0.495 4.835 4.340 -0.000 0.000 0.273 45 L C -0.145 176.881 176.870 0.259 0.000 1.000 45 L CA -1.059 53.898 54.840 0.196 0.000 0.819 45 L CB 1.998 44.178 42.059 0.202 0.000 1.284 45 L HN 0.696 nan 8.230 nan 0.000 0.418 46 A N 2.552 125.486 122.820 0.190 0.000 2.425 46 A HA 0.516 4.836 4.320 -0.000 0.000 0.249 46 A C -1.039 176.736 177.584 0.318 0.000 1.084 46 A CA 0.257 52.407 52.037 0.188 0.000 0.781 46 A CB 0.117 19.175 19.000 0.097 0.000 1.019 46 A HN 0.542 nan 8.150 nan 0.000 0.490 47 F N 3.200 123.227 119.950 0.129 0.000 2.607 47 F HA 0.433 4.960 4.527 0.000 0.000 0.322 47 F C 0.655 176.499 175.800 0.072 0.000 1.176 47 F CA -0.727 57.360 58.000 0.144 0.000 0.977 47 F CB 1.322 40.459 39.000 0.229 0.000 1.242 47 F HN 0.850 nan 8.300 nan 0.000 0.465 48 R N 3.987 124.126 120.500 -0.601 0.000 1.969 48 R HA -0.089 4.251 4.340 -0.000 0.000 0.201 48 R C 0.745 176.978 176.300 -0.110 0.000 0.662 48 R CA 1.044 56.926 56.100 -0.364 0.000 0.536 48 R CB -2.086 27.921 30.300 -0.489 0.000 1.692 48 R HN 1.730 nan 8.270 nan 0.000 0.553 49 G N 0.528 109.296 108.800 -0.053 0.000 2.217 49 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.246 49 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.246 49 G C -0.026 174.884 174.900 0.017 0.000 0.990 49 G CA 0.559 45.651 45.100 -0.014 0.000 0.627 49 G HN 1.031 nan 8.290 nan 0.000 0.522 50 Q N -0.647 119.181 119.800 0.047 0.000 2.626 50 Q HA 0.750 5.090 4.340 -0.000 0.000 0.300 50 Q C -1.386 174.658 176.000 0.074 0.000 0.988 50 Q CA -1.029 54.804 55.803 0.050 0.000 0.761 50 Q CB 1.212 29.975 28.738 0.042 0.000 1.494 50 Q HN 0.260 nan 8.270 nan 0.000 0.439 51 E N 0.899 121.129 120.200 0.049 0.000 2.151 51 E HA 0.478 4.828 4.350 -0.000 0.000 0.275 51 E C -0.931 175.682 176.600 0.021 0.000 0.936 51 E CA -0.433 56.002 56.400 0.058 0.000 0.777 51 E CB 1.720 31.445 29.700 0.042 0.000 1.108 51 E HN 0.362 nan 8.360 nan 0.000 0.401 52 I N 3.165 123.752 120.570 0.029 0.000 2.378 52 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 52 I C 0.346 176.440 176.117 -0.037 0.000 0.992 52 I CA -0.718 60.515 61.300 -0.111 0.000 1.154 52 I CB 1.414 39.153 38.000 -0.435 0.000 1.315 52 I HN 0.563 nan 8.210 nan 0.000 0.448 53 E N 6.025 126.172 120.200 -0.089 0.000 2.343 53 E HA 0.310 4.660 4.350 -0.000 0.000 0.269 53 E C -1.161 175.406 176.600 -0.054 0.000 1.047 53 E CA -0.682 55.692 56.400 -0.044 0.000 0.874 53 E CB 1.452 31.117 29.700 -0.058 0.000 1.033 53 E HN 0.282 nan 8.360 nan 0.000 0.409 54 V N 3.875 123.790 119.914 0.002 0.000 2.339 54 V HA 0.078 4.198 4.120 -0.000 0.000 0.261 54 V C 0.096 176.155 176.094 -0.058 0.000 1.058 54 V CA -0.295 62.009 62.300 0.006 0.000 0.897 54 V CB -0.212 31.637 31.823 0.045 0.000 1.052 54 V HN 0.701 nan 8.190 nan 0.000 0.480 55 E N 2.679 122.766 120.200 -0.189 0.000 2.391 55 E HA 0.135 4.485 4.350 -0.000 0.000 0.255 55 E C -0.171 176.481 176.600 0.086 0.000 1.187 55 E CA -0.572 55.760 56.400 -0.113 0.000 0.941 55 E CB 0.741 30.278 29.700 -0.272 0.000 1.010 55 E HN 0.545 nan 8.360 nan 0.000 0.458 56 D N 0.243 120.730 120.400 0.145 0.000 2.325 56 D HA 0.090 4.730 4.640 -0.000 0.000 0.251 56 D C 0.401 176.877 176.300 0.294 0.000 1.196 56 D CA -0.012 54.092 54.000 0.173 0.000 0.866 56 D CB 1.397 42.264 40.800 0.112 0.000 1.101 56 D HN 0.492 nan 8.370 nan 0.000 0.476 57 A N 5.197 128.182 122.820 0.275 0.000 1.908 57 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 57 A C 1.841 179.541 177.584 0.194 0.000 1.181 57 A CA 1.275 53.451 52.037 0.232 0.000 0.627 57 A CB -0.291 18.735 19.000 0.043 0.000 0.818 57 A HN 0.752 nan 8.150 nan 0.000 0.445 58 E N -0.525 119.758 120.200 0.139 0.000 2.031 58 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 58 E C 2.027 178.689 176.600 0.104 0.000 0.994 58 E CA 1.872 58.343 56.400 0.117 0.000 0.800 58 E CB -0.620 29.130 29.700 0.083 0.000 0.752 58 E HN 0.796 nan 8.360 nan 0.000 0.447 59 T N -1.689 112.923 114.554 0.098 0.000 3.022 59 T HA 0.440 4.790 4.350 -0.000 0.000 0.250 59 T C 0.838 175.577 174.700 0.065 0.000 1.060 59 T CA 0.129 62.270 62.100 0.068 0.000 1.013 59 T CB 0.289 69.191 68.868 0.056 0.000 0.982 59 T HN 0.186 nan 8.240 nan 0.000 0.508 60 A N 1.636 124.525 122.820 0.116 0.000 2.386 60 A HA 0.455 4.775 4.320 -0.000 0.000 0.246 60 A C 0.007 177.601 177.584 0.017 0.000 1.089 60 A CA -0.358 51.757 52.037 0.130 0.000 0.790 60 A CB -0.089 19.123 19.000 0.353 0.000 1.042 60 A HN 0.427 nan 8.150 nan 0.000 0.497 61 D N 0.455 120.859 120.400 0.006 0.000 2.347 61 D HA 0.439 5.079 4.640 -0.000 0.000 0.235 61 D C -1.796 174.426 176.300 -0.131 0.000 1.149 61 D CA -1.695 52.259 54.000 -0.077 0.000 0.850 61 D CB 1.062 41.839 40.800 -0.039 0.000 1.061 61 D HN 0.094 nan 8.370 nan 0.000 0.487 62 P HA 0.006 nan 4.420 nan 0.000 0.230 62 P C -0.370 176.832 177.300 -0.162 0.000 1.158 62 P CA 0.329 63.166 63.100 -0.440 0.000 0.769 62 P CB 0.158 31.361 31.700 -0.828 0.000 0.807 63 S N -0.448 115.188 115.700 -0.107 0.000 2.560 63 S HA 0.382 4.852 4.470 -0.000 0.000 0.284 63 S C 1.613 176.207 174.600 -0.010 0.000 1.327 63 S CA 0.449 58.619 58.200 -0.049 0.000 1.055 63 S CB 0.342 63.518 63.200 -0.041 0.000 0.868 63 S HN 0.411 nan 8.310 nan 0.000 0.506 64 G N 0.804 109.608 108.800 0.007 0.000 2.349 64 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.213 64 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.213 64 G C -0.168 174.762 174.900 0.050 0.000 1.044 64 G CA -0.506 44.609 45.100 0.025 0.000 0.633 64 G HN 0.563 nan 8.290 nan 0.000 0.506 65 L N 2.665 123.929 121.223 0.068 0.000 2.455 65 L HA 0.336 4.676 4.340 -0.000 0.000 0.272 65 L C 1.287 178.216 176.870 0.099 0.000 1.174 65 L CA 0.378 55.284 54.840 0.110 0.000 0.869 65 L CB 0.838 42.993 42.059 0.160 0.000 1.130 65 L HN 0.255 nan 8.230 nan 0.000 0.474 66 D N 3.566 124.030 120.400 0.106 0.000 2.137 66 D HA 0.071 4.711 4.640 -0.000 0.000 0.202 66 D C 0.444 176.813 176.300 0.115 0.000 0.970 66 D CA 1.432 55.494 54.000 0.103 0.000 0.837 66 D CB 0.579 41.444 40.800 0.109 0.000 0.981 66 D HN 0.352 nan 8.370 nan 0.000 0.475 67 I N 0.106 120.758 120.570 0.136 0.000 2.619 67 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 67 I C -1.046 175.159 176.117 0.146 0.000 1.100 67 I CA -0.945 60.428 61.300 0.123 0.000 1.043 67 I CB 2.495 40.563 38.000 0.112 0.000 1.239 67 I HN -0.220 nan 8.210 nan 0.000 0.420 68 A N 7.218 130.132 122.820 0.158 0.000 2.330 68 A HA 0.820 5.140 4.320 -0.000 0.000 0.313 68 A C -0.948 176.754 177.584 0.198 0.000 1.124 68 A CA -0.491 51.675 52.037 0.214 0.000 0.774 68 A CB 0.927 20.120 19.000 0.322 0.000 1.198 68 A HN 0.672 nan 8.150 nan 0.000 0.465 69 L N 2.555 123.872 121.223 0.157 0.000 2.257 69 L HA 0.463 4.803 4.340 -0.000 0.000 0.290 69 L C -1.106 175.889 176.870 0.209 0.000 1.044 69 L CA -0.296 54.624 54.840 0.134 0.000 0.810 69 L CB 0.526 42.602 42.059 0.029 0.000 1.193 69 L HN 0.567 nan 8.230 nan 0.000 0.425 70 F N 1.534 121.423 119.950 -0.100 0.000 2.420 70 F HA 0.381 4.908 4.527 0.000 0.000 0.342 70 F C 0.669 176.433 175.800 -0.060 0.000 1.113 70 F CA -0.515 57.418 58.000 -0.112 0.000 1.059 70 F CB 1.927 40.847 39.000 -0.133 0.000 1.128 70 F HN 0.305 nan 8.300 nan 0.000 0.475 71 S N 2.425 118.153 115.700 0.048 0.000 2.317 71 S HA 0.634 5.104 4.470 -0.000 0.000 0.144 71 S C -0.122 174.473 174.600 -0.008 0.000 1.660 71 S CA -0.012 58.210 58.200 0.036 0.000 1.273 71 S CB 0.045 63.251 63.200 0.011 0.000 1.330 71 S HN 0.744 nan 8.310 nan 0.000 0.395 72 A N 1.498 124.323 122.820 0.009 0.000 2.592 72 A HA 0.736 5.056 4.320 -0.000 0.000 0.290 72 A C 0.863 178.455 177.584 0.013 0.000 0.998 72 A CA 0.127 52.149 52.037 -0.024 0.000 0.983 72 A CB -0.326 18.610 19.000 -0.106 0.000 1.240 72 A HN 1.683 nan 8.150 nan 0.000 0.535 73 G N -0.338 108.482 108.800 0.033 0.000 2.781 73 G HA2 0.029 3.989 3.960 -0.000 0.000 0.683 73 G HA3 0.029 3.989 3.960 -0.000 0.000 0.683 73 G C 0.764 175.686 174.900 0.038 0.000 1.390 73 G CA 0.258 45.373 45.100 0.024 0.000 0.850 73 G HN 1.457 nan 8.290 nan 0.000 0.557 74 S N -0.515 115.187 115.700 0.003 0.000 2.439 74 S HA 0.370 4.840 4.470 -0.000 0.000 0.224 74 S C 2.725 177.305 174.600 -0.033 0.000 1.029 74 S CA 1.537 59.722 58.200 -0.026 0.000 0.946 74 S CB -0.210 62.937 63.200 -0.088 0.000 0.797 74 S HN 2.278 nan 8.310 nan 0.000 0.504 75 A N 2.682 125.486 122.820 -0.025 0.000 1.884 75 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 75 A C 2.350 179.948 177.584 0.024 0.000 1.197 75 A CA 2.269 54.297 52.037 -0.016 0.000 0.637 75 A CB -0.977 18.016 19.000 -0.011 0.000 0.827 75 A HN 0.646 nan 8.150 nan 0.000 0.450 76 M N -0.827 118.801 119.600 0.045 0.000 2.175 76 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 76 M C 2.196 178.597 176.300 0.168 0.000 1.063 76 M CA 2.141 57.488 55.300 0.078 0.000 1.119 76 M CB -0.211 32.412 32.600 0.039 0.000 1.377 76 M HN 0.341 nan 8.290 nan 0.000 0.415 77 S N 0.054 115.877 115.700 0.205 0.000 2.382 77 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 77 S C 1.853 176.662 174.600 0.348 0.000 1.027 77 S CA 1.564 59.964 58.200 0.333 0.000 0.991 77 S CB -0.174 63.211 63.200 0.308 0.000 0.823 77 S HN 0.592 nan 8.310 nan 0.000 0.469 78 K N 0.210 120.695 120.400 0.142 0.000 2.057 78 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 78 K C 1.988 178.733 176.600 0.242 0.000 1.049 78 K CA 1.578 57.914 56.287 0.081 0.000 0.931 78 K CB -0.219 32.203 32.500 -0.131 0.000 0.714 78 K HN 0.246 nan 8.250 nan 0.000 0.440 79 V N 1.077 121.096 119.914 0.174 0.000 2.346 79 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 79 V C 2.130 178.356 176.094 0.220 0.000 1.037 79 V CA 1.450 63.853 62.300 0.172 0.000 1.029 79 V CB -0.314 31.581 31.823 0.120 0.000 0.663 79 V HN 0.280 nan 8.190 nan 0.000 0.454 80 Q N -0.151 119.804 119.800 0.258 0.000 2.331 80 Q HA 0.159 4.499 4.340 -0.000 0.000 0.203 80 Q C 2.300 178.499 176.000 0.332 0.000 0.944 80 Q CA 1.310 57.310 55.803 0.329 0.000 0.892 80 Q CB -0.429 28.477 28.738 0.281 0.000 0.983 80 Q HN 0.614 nan 8.270 nan 0.000 0.482 81 A N 1.922 124.835 122.820 0.154 0.000 1.898 81 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 81 A C -0.449 177.057 177.584 -0.129 0.000 1.181 81 A CA 0.980 52.866 52.037 -0.252 0.000 0.620 81 A CB -1.365 17.333 19.000 -0.503 0.000 0.819 81 A HN 0.243 nan 8.150 nan 0.000 0.442 82 P HA -0.157 nan 4.420 nan 0.000 0.216 82 P C 1.700 179.031 177.300 0.051 0.000 1.153 82 P CA 1.327 64.403 63.100 -0.040 0.000 0.848 82 P CB -0.138 31.589 31.700 0.045 0.000 0.787 83 R N -0.968 119.618 120.500 0.142 0.000 2.094 83 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 83 R C 2.088 178.477 176.300 0.148 0.000 1.137 83 R CA 1.796 57.986 56.100 0.149 0.000 0.943 83 R CB -0.864 29.544 30.300 0.181 0.000 0.850 83 R HN 0.062 nan 8.270 nan 0.000 0.433 84 F N 0.261 120.211 119.950 0.000 0.000 2.171 84 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 84 F C 2.486 178.257 175.800 -0.049 0.000 1.090 84 F CA 1.276 59.268 58.000 -0.013 0.000 1.293 84 F CB -0.788 38.235 39.000 0.039 0.000 1.013 84 F HN 0.190 nan 8.300 nan 0.000 0.486 85 A N -0.081 122.802 122.820 0.106 0.000 1.898 85 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 85 A C 2.457 180.034 177.584 -0.012 0.000 1.181 85 A CA 1.490 53.521 52.037 -0.011 0.000 0.620 85 A CB -1.324 17.607 19.000 -0.116 0.000 0.819 85 A HN 0.281 nan 8.150 nan 0.000 0.442 86 A N 0.061 122.878 122.820 -0.005 0.000 1.927 86 A HA 0.022 4.342 4.320 -0.000 0.000 0.220 86 A C 2.218 179.792 177.584 -0.017 0.000 1.185 86 A CA 2.169 54.200 52.037 -0.010 0.000 0.639 86 A CB -0.942 18.057 19.000 -0.001 0.000 0.820 86 A HN 1.238 nan 8.150 nan 0.000 0.451 87 A N -1.824 120.980 122.820 -0.026 0.000 2.291 87 A HA 0.422 4.742 4.320 -0.000 0.000 0.220 87 A C 1.721 179.293 177.584 -0.020 0.000 1.262 87 A CA 1.093 53.105 52.037 -0.042 0.000 0.867 87 A CB -1.261 17.680 19.000 -0.098 0.000 0.888 87 A HN 2.028 nan 8.150 nan 0.000 0.487 88 G N -1.732 107.064 108.800 -0.006 0.000 2.159 88 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.256 88 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.256 88 G C 0.162 175.076 174.900 0.024 0.000 0.977 88 G CA 0.161 45.264 45.100 0.005 0.000 0.652 88 G HN 0.795 nan 8.290 nan 0.000 0.531 89 V N 1.966 121.905 119.914 0.042 0.000 2.461 89 V HA 0.430 4.550 4.120 -0.000 0.000 0.275 89 V C 1.026 177.146 176.094 0.043 0.000 1.047 89 V CA 0.238 62.587 62.300 0.081 0.000 0.955 89 V CB 1.353 33.282 31.823 0.176 0.000 0.988 89 V HN 0.315 nan 8.190 nan 0.000 0.471 90 T N 5.297 119.873 114.554 0.037 0.000 2.751 90 T HA 0.206 4.556 4.350 -0.000 0.000 0.290 90 T C 0.044 174.726 174.700 -0.029 0.000 0.919 90 T CA -0.058 62.040 62.100 -0.003 0.000 1.136 90 T CB 0.475 69.361 68.868 0.029 0.000 0.875 90 T HN 0.373 nan 8.240 nan 0.000 0.532 91 V N 6.143 125.975 119.914 -0.137 0.000 2.406 91 V HA 0.328 4.448 4.120 -0.000 0.000 0.272 91 V C 0.361 176.312 176.094 -0.238 0.000 1.043 91 V CA -0.568 61.571 62.300 -0.269 0.000 0.915 91 V CB 0.709 32.192 31.823 -0.566 0.000 0.988 91 V HN 0.763 nan 8.190 nan 0.000 0.466 92 I N 4.329 124.813 120.570 -0.144 0.000 2.328 92 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 92 I C -0.559 175.517 176.117 -0.067 0.000 1.012 92 I CA -0.334 60.920 61.300 -0.077 0.000 1.195 92 I CB 1.424 39.420 38.000 -0.007 0.000 1.350 92 I HN 0.509 nan 8.210 nan 0.000 0.464 93 D N 5.361 125.713 120.400 -0.080 0.000 2.349 93 D HA 0.116 4.756 4.640 -0.000 0.000 0.232 93 D C -0.077 176.266 176.300 0.072 0.000 1.071 93 D CA -0.390 53.606 54.000 -0.006 0.000 0.832 93 D CB 0.928 41.712 40.800 -0.026 0.000 1.086 93 D HN 0.342 nan 8.370 nan 0.000 0.504 94 N N 2.710 121.468 118.700 0.097 0.000 3.124 94 N HA 0.220 4.960 4.740 -0.000 0.000 0.284 94 N C -1.410 174.149 175.510 0.082 0.000 1.209 94 N CA -0.114 52.982 53.050 0.076 0.000 1.149 94 N CB -0.115 38.408 38.487 0.061 0.000 1.434 94 N HN 0.338 nan 8.380 nan 0.000 0.529 95 S N -0.621 115.129 115.700 0.083 0.000 2.643 95 S HA 0.286 4.756 4.470 -0.000 0.000 0.270 95 S C 0.421 175.043 174.600 0.036 0.000 1.166 95 S CA -0.363 57.872 58.200 0.058 0.000 0.815 95 S CB 0.396 63.636 63.200 0.067 0.000 1.139 95 S HN 0.212 nan 8.310 nan 0.000 0.472 96 S N 0.037 115.731 115.700 -0.011 0.000 2.593 96 S HA 0.308 4.778 4.470 -0.000 0.000 0.217 96 S C 1.752 176.278 174.600 -0.123 0.000 0.966 96 S CA 0.343 58.514 58.200 -0.049 0.000 0.914 96 S CB -0.585 62.575 63.200 -0.067 0.000 0.776 96 S HN 1.249 nan 8.310 nan 0.000 0.523 97 A N 1.331 124.052 122.820 -0.165 0.000 1.908 97 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 97 A C 1.521 178.697 177.584 -0.680 0.000 1.181 97 A CA 1.101 52.863 52.037 -0.459 0.000 0.627 97 A CB -0.892 17.778 19.000 -0.551 0.000 0.818 97 A HN 0.811 nan 8.150 nan 0.000 0.445 98 W N -1.188 120.077 121.300 -0.058 0.000 3.132 98 W HA 0.349 5.009 4.660 -0.000 0.000 0.364 98 W C 1.928 178.430 176.519 -0.029 0.000 1.129 98 W CA -0.491 56.822 57.345 -0.052 0.000 1.815 98 W CB 0.309 29.729 29.460 -0.067 0.000 1.099 98 W HN 0.164 nan 8.180 nan 0.000 0.605 99 R N 0.945 121.494 120.500 0.081 0.000 2.115 99 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 99 R C 1.382 177.759 176.300 0.127 0.000 1.111 99 R CA 0.881 57.046 56.100 0.109 0.000 0.976 99 R CB -0.103 30.233 30.300 0.060 0.000 0.870 99 R HN 0.146 nan 8.270 nan 0.000 0.445 100 K N 0.588 120.948 120.400 -0.067 0.000 2.417 100 K HA 0.047 4.367 4.320 -0.000 0.000 0.196 100 K C -0.061 176.583 176.600 0.072 0.000 1.023 100 K CA 0.012 56.198 56.287 -0.169 0.000 1.122 100 K CB 0.325 32.524 32.500 -0.501 0.000 0.850 100 K HN 0.069 nan 8.250 nan 0.000 0.521 101 D N 1.921 122.402 120.400 0.135 0.000 2.274 101 D HA 0.081 4.721 4.640 -0.000 0.000 0.239 101 D C -1.821 174.575 176.300 0.161 0.000 1.104 101 D CA -2.108 51.988 54.000 0.159 0.000 0.840 101 D CB 1.825 42.795 40.800 0.283 0.000 1.100 101 D HN -0.102 nan 8.370 nan 0.000 0.477 102 P HA -0.015 nan 4.420 nan 0.000 0.230 102 P C 0.301 177.642 177.300 0.070 0.000 1.158 102 P CA 0.578 63.736 63.100 0.097 0.000 0.769 102 P CB 0.509 32.254 31.700 0.076 0.000 0.807 103 D N -0.581 119.865 120.400 0.078 0.000 2.328 103 D HA 0.084 4.724 4.640 -0.000 0.000 0.221 103 D C 0.089 176.402 176.300 0.021 0.000 1.072 103 D CA 0.320 54.345 54.000 0.042 0.000 0.850 103 D CB 0.823 41.643 40.800 0.034 0.000 0.922 103 D HN 0.065 nan 8.370 nan 0.000 0.516 104 V N 2.805 122.753 119.914 0.057 0.000 2.407 104 V HA 0.243 4.363 4.120 -0.000 0.000 0.291 104 V C -2.315 173.801 176.094 0.036 0.000 1.018 104 V CA -1.915 60.403 62.300 0.030 0.000 0.842 104 V CB 2.054 33.935 31.823 0.097 0.000 0.996 104 V HN -0.156 nan 8.190 nan 0.000 0.426 105 P HA 0.134 nan 4.420 nan 0.000 0.266 105 P C -0.746 176.562 177.300 0.014 0.000 1.195 105 P CA -0.183 62.906 63.100 -0.019 0.000 0.768 105 P CB 0.618 32.271 31.700 -0.079 0.000 0.838 106 L N 5.209 126.450 121.223 0.030 0.000 2.324 106 L HA 0.404 4.744 4.340 -0.000 0.000 0.274 106 L C -1.133 175.761 176.870 0.040 0.000 1.012 106 L CA -0.395 54.480 54.840 0.058 0.000 0.859 106 L CB 1.039 43.156 42.059 0.097 0.000 1.224 106 L HN 0.037 nan 8.230 nan 0.000 0.429 107 V N 5.509 125.452 119.914 0.049 0.000 2.495 107 V HA 0.542 4.662 4.120 -0.000 0.000 0.298 107 V C -0.388 175.752 176.094 0.077 0.000 1.031 107 V CA -0.725 61.612 62.300 0.061 0.000 0.871 107 V CB 2.103 33.980 31.823 0.090 0.000 0.988 107 V HN 0.405 nan 8.190 nan 0.000 0.432 108 V N 4.159 124.119 119.914 0.076 0.000 2.398 108 V HA 0.226 4.346 4.120 -0.000 0.000 0.286 108 V C 1.325 177.474 176.094 0.092 0.000 1.026 108 V CA 0.396 62.738 62.300 0.071 0.000 0.868 108 V CB 1.656 33.511 31.823 0.053 0.000 0.982 108 V HN 1.099 nan 8.190 nan 0.000 0.443 109 S N 3.537 119.282 115.700 0.075 0.000 2.374 109 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 109 S C 1.249 175.891 174.600 0.069 0.000 1.037 109 S CA 1.680 59.918 58.200 0.064 0.000 1.024 109 S CB -0.217 62.977 63.200 -0.010 0.000 0.861 109 S HN 0.897 nan 8.310 nan 0.000 0.456 110 E N 0.991 121.224 120.200 0.055 0.000 2.444 110 E HA 0.232 4.582 4.350 -0.000 0.000 0.191 110 E C 1.143 177.787 176.600 0.074 0.000 1.041 110 E CA 0.027 56.460 56.400 0.055 0.000 0.883 110 E CB 0.104 29.826 29.700 0.036 0.000 1.024 110 E HN 0.542 nan 8.360 nan 0.000 0.470 111 V N 1.592 121.558 119.914 0.087 0.000 2.870 111 V HA 0.006 4.126 4.120 -0.000 0.000 0.232 111 V C 0.944 177.090 176.094 0.087 0.000 1.161 111 V CA 1.105 63.453 62.300 0.081 0.000 1.204 111 V CB 0.013 31.875 31.823 0.066 0.000 1.003 111 V HN 0.368 nan 8.190 nan 0.000 0.499 112 N N -0.485 118.267 118.700 0.088 0.000 2.517 112 N HA 0.110 4.850 4.740 -0.000 0.000 0.285 112 N C 0.609 176.147 175.510 0.048 0.000 1.528 112 N CA -0.302 52.783 53.050 0.058 0.000 0.892 112 N CB 0.158 38.659 38.487 0.024 0.000 1.356 112 N HN 0.364 nan 8.380 nan 0.000 0.495 113 F N 2.128 122.062 119.950 -0.026 0.000 2.053 113 F HA 0.086 4.613 4.527 0.000 0.000 0.292 113 F C 1.926 177.651 175.800 -0.124 0.000 1.125 113 F CA 1.562 59.518 58.000 -0.073 0.000 1.193 113 F CB 0.108 39.079 39.000 -0.049 0.000 0.996 113 F HN 0.031 nan 8.300 nan 0.000 0.470 114 E N 0.139 120.378 120.200 0.065 0.000 2.070 114 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 114 E C 2.404 178.986 176.600 -0.029 0.000 1.004 114 E CA 1.373 57.804 56.400 0.052 0.000 0.805 114 E CB -0.443 29.368 29.700 0.185 0.000 0.744 114 E HN 0.301 nan 8.360 nan 0.000 0.451 115 R N 0.719 121.208 120.500 -0.018 0.000 2.073 115 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 115 R C 0.820 177.076 176.300 -0.073 0.000 1.134 115 R CA 1.880 57.970 56.100 -0.017 0.000 0.952 115 R CB 0.057 30.360 30.300 0.005 0.000 0.850 115 R HN 0.168 nan 8.270 nan 0.000 0.433 116 D N -1.393 118.916 120.400 -0.152 0.000 2.454 116 D HA 0.141 4.781 4.640 -0.000 0.000 0.214 116 D C 1.288 177.416 176.300 -0.288 0.000 1.088 116 D CA 0.637 54.540 54.000 -0.161 0.000 0.855 116 D CB 0.326 41.063 40.800 -0.105 0.000 1.025 116 D HN 0.224 nan 8.370 nan 0.000 0.502 117 A N 0.857 123.327 122.820 -0.584 0.000 1.968 117 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 117 A C 1.607 178.828 177.584 -0.604 0.000 1.169 117 A CA 0.903 52.506 52.037 -0.723 0.000 0.638 117 A CB -0.716 17.491 19.000 -1.321 0.000 0.812 117 A HN 0.254 nan 8.150 nan 0.000 0.446 118 H N -0.708 118.157 119.070 -0.341 0.000 2.491 118 H HA -0.013 4.543 4.556 -0.000 0.000 0.290 118 H C 0.969 176.223 175.328 -0.125 0.000 1.050 118 H CA 0.888 56.821 56.048 -0.193 0.000 1.309 118 H CB -0.109 29.564 29.762 -0.149 0.000 1.392 118 H HN 0.332 nan 8.280 nan 0.000 0.554 119 R N 2.060 122.530 120.500 -0.050 0.000 2.408 119 R HA 0.109 4.449 4.340 -0.000 0.000 0.308 119 R C -0.243 176.023 176.300 -0.057 0.000 1.210 119 R CA -0.235 55.844 56.100 -0.035 0.000 1.115 119 R CB 0.082 30.366 30.300 -0.026 0.000 1.127 119 R HN 0.360 nan 8.270 nan 0.000 0.523 120 R N 3.288 123.756 120.500 -0.052 0.000 2.653 120 R HA 0.262 4.602 4.340 -0.000 0.000 0.269 120 R C -2.077 174.182 176.300 -0.067 0.000 1.603 120 R CA -1.333 54.724 56.100 -0.071 0.000 1.671 120 R CB 0.858 31.103 30.300 -0.092 0.000 1.300 120 R HN 0.298 nan 8.270 nan 0.000 0.668 121 P HA -0.200 nan 4.420 nan 0.000 0.218 121 P C 0.164 177.420 177.300 -0.073 0.000 1.146 121 P CA 1.228 64.299 63.100 -0.048 0.000 0.813 121 P CB 0.282 31.963 31.700 -0.031 0.000 0.778 122 K N -1.375 118.958 120.400 -0.112 0.000 2.404 122 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 122 K C 1.304 177.769 176.600 -0.224 0.000 1.023 122 K CA 0.600 56.781 56.287 -0.177 0.000 1.094 122 K CB -0.074 32.275 32.500 -0.253 0.000 0.841 122 K HN 0.165 nan 8.250 nan 0.000 0.523 123 G N 2.041 110.737 108.800 -0.174 0.000 2.159 123 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.256 123 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.256 123 G C 0.109 174.869 174.900 -0.234 0.000 0.977 123 G CA 0.045 45.045 45.100 -0.166 0.000 0.652 123 G HN 0.279 nan 8.290 nan 0.000 0.531 124 I N 0.994 121.379 120.570 -0.309 0.000 2.433 124 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 124 I C 0.287 176.266 176.117 -0.229 0.000 1.001 124 I CA -1.108 59.965 61.300 -0.379 0.000 1.119 124 I CB 1.735 39.313 38.000 -0.704 0.000 1.289 124 I HN -0.076 nan 8.210 nan 0.000 0.438 125 I N 4.985 125.453 120.570 -0.169 0.000 2.377 125 I HA 0.547 4.717 4.170 -0.000 0.000 0.293 125 I C 0.234 176.322 176.117 -0.048 0.000 0.987 125 I CA -0.584 60.668 61.300 -0.080 0.000 1.185 125 I CB 1.873 39.852 38.000 -0.036 0.000 1.341 125 I HN 0.601 nan 8.210 nan 0.000 0.455 126 A N 4.955 127.783 122.820 0.014 0.000 2.292 126 A HA 0.447 4.767 4.320 -0.000 0.000 0.319 126 A C -0.353 177.267 177.584 0.060 0.000 1.206 126 A CA -0.526 51.550 52.037 0.066 0.000 0.835 126 A CB 0.525 19.602 19.000 0.128 0.000 1.164 126 A HN 0.716 nan 8.150 nan 0.000 0.505 127 N N 2.370 121.105 118.700 0.059 0.000 2.470 127 N HA 0.418 5.158 4.740 -0.000 0.000 0.268 127 N C -2.698 172.851 175.510 0.065 0.000 1.136 127 N CA -1.292 51.792 53.050 0.057 0.000 0.961 127 N CB 0.721 39.238 38.487 0.051 0.000 1.067 127 N HN 0.297 nan 8.380 nan 0.000 0.468 128 P HA 0.054 nan 4.420 nan 0.000 0.272 128 P C -0.637 176.701 177.300 0.063 0.000 1.230 128 P CA -0.357 62.784 63.100 0.069 0.000 0.788 128 P CB 0.404 32.141 31.700 0.062 0.000 0.949 129 N N 0.942 119.681 118.700 0.065 0.000 2.151 129 N HA -0.148 4.592 4.740 -0.000 0.000 0.265 129 N C 1.090 176.643 175.510 0.073 0.000 1.254 129 N CA 0.276 53.364 53.050 0.064 0.000 0.823 129 N CB 0.108 38.631 38.487 0.060 0.000 1.061 129 N HN 0.481 nan 8.380 nan 0.000 0.472 130 C N 0.918 120.273 119.300 0.092 0.000 2.446 130 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 130 C C 2.274 177.357 174.990 0.155 0.000 1.275 130 C CA 1.006 60.087 59.018 0.104 0.000 1.727 130 C CB -1.462 26.329 27.740 0.085 0.000 2.010 130 C HN 0.774 nan 8.230 nan 0.000 0.486 131 T N 1.645 116.316 114.554 0.194 0.000 2.684 131 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 131 T C 1.839 176.576 174.700 0.061 0.000 1.036 131 T CA 2.517 64.697 62.100 0.134 0.000 1.148 131 T CB -0.827 68.049 68.868 0.013 0.000 0.863 131 T HN 0.700 nan 8.240 nan 0.000 0.436 132 T N 1.878 116.460 114.554 0.046 0.000 2.777 132 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 132 T C 1.988 176.707 174.700 0.032 0.000 1.040 132 T CA 1.232 63.350 62.100 0.029 0.000 1.141 132 T CB -0.387 68.502 68.868 0.035 0.000 0.868 132 T HN 0.240 nan 8.240 nan 0.000 0.444 133 M N 1.412 121.038 119.600 0.045 0.000 2.202 133 M HA -0.047 4.433 4.480 -0.000 0.000 0.262 133 M C 2.245 178.565 176.300 0.033 0.000 1.063 133 M CA 1.516 56.840 55.300 0.039 0.000 1.097 133 M CB -0.298 32.327 32.600 0.042 0.000 1.382 133 M HN 0.254 nan 8.290 nan 0.000 0.413 134 A N -0.446 122.396 122.820 0.036 0.000 2.015 134 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 134 A C 2.212 179.804 177.584 0.012 0.000 1.163 134 A CA 1.564 53.615 52.037 0.025 0.000 0.646 134 A CB -1.005 18.015 19.000 0.034 0.000 0.806 134 A HN 0.625 nan 8.150 nan 0.000 0.448 135 A N -1.170 121.655 122.820 0.009 0.000 2.072 135 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 135 A C 2.031 179.626 177.584 0.018 0.000 1.156 135 A CA 1.184 53.224 52.037 0.004 0.000 0.701 135 A CB -0.357 18.638 19.000 -0.008 0.000 0.816 135 A HN 0.394 nan 8.150 nan 0.000 0.458 136 M N -0.356 119.257 119.600 0.021 0.000 2.117 136 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 136 M C -0.613 175.711 176.300 0.040 0.000 1.065 136 M CA 1.469 56.785 55.300 0.027 0.000 1.114 136 M CB -2.334 30.282 32.600 0.026 0.000 1.361 136 M HN 0.107 nan 8.290 nan 0.000 0.408 137 P HA -0.040 nan 4.420 nan 0.000 0.221 137 P C 1.950 179.280 177.300 0.049 0.000 1.150 137 P CA 0.893 64.019 63.100 0.043 0.000 0.800 137 P CB 0.029 31.750 31.700 0.035 0.000 0.787 138 V N -0.680 119.262 119.914 0.047 0.000 2.346 138 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 138 V C 2.333 178.477 176.094 0.084 0.000 1.037 138 V CA 1.489 63.823 62.300 0.056 0.000 1.029 138 V CB -1.062 30.790 31.823 0.048 0.000 0.663 138 V HN 0.053 nan 8.190 nan 0.000 0.454 139 L N 0.036 121.310 121.223 0.086 0.000 2.217 139 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 139 L C 2.537 179.504 176.870 0.161 0.000 1.107 139 L CA 1.183 56.099 54.840 0.127 0.000 0.783 139 L CB -0.512 41.588 42.059 0.068 0.000 0.919 139 L HN 0.310 nan 8.230 nan 0.000 0.442 140 K N 0.545 121.017 120.400 0.120 0.000 2.063 140 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 140 K C 1.781 178.477 176.600 0.160 0.000 1.048 140 K CA 1.676 58.053 56.287 0.150 0.000 0.928 140 K CB -0.481 32.081 32.500 0.103 0.000 0.713 140 K HN 0.039 nan 8.250 nan 0.000 0.442 141 V N 0.441 120.420 119.914 0.108 0.000 2.548 141 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 141 V C 2.014 178.143 176.094 0.058 0.000 1.055 141 V CA 1.078 63.417 62.300 0.066 0.000 1.065 141 V CB -0.317 31.531 31.823 0.042 0.000 0.681 141 V HN 0.220 nan 8.190 nan 0.000 0.462 142 L N -0.522 120.763 121.223 0.103 0.000 2.131 142 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 142 L C 2.370 179.343 176.870 0.171 0.000 1.087 142 L CA 1.893 56.760 54.840 0.045 0.000 0.767 142 L CB -1.411 40.728 42.059 0.132 0.000 0.917 142 L HN 0.488 nan 8.230 nan 0.000 0.441 143 H N -0.016 119.187 119.070 0.222 0.000 2.321 143 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 143 H C 1.714 177.110 175.328 0.114 0.000 1.087 143 H CA 1.934 58.118 56.048 0.227 0.000 1.319 143 H CB 0.017 29.869 29.762 0.149 0.000 1.379 143 H HN 0.235 nan 8.280 nan 0.000 0.501 144 D N -0.209 120.167 120.400 -0.041 0.000 2.182 144 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 144 D C 2.157 178.393 176.300 -0.107 0.000 0.986 144 D CA 1.493 55.412 54.000 -0.136 0.000 0.847 144 D CB -0.197 40.581 40.800 -0.037 0.000 0.942 144 D HN 0.592 nan 8.370 nan 0.000 0.467 145 E N 0.041 120.198 120.200 -0.071 0.000 2.076 145 E HA 0.025 4.375 4.350 -0.000 0.000 0.190 145 E C 1.363 177.910 176.600 -0.088 0.000 0.979 145 E CA 1.381 57.729 56.400 -0.087 0.000 0.807 145 E CB 0.068 29.700 29.700 -0.113 0.000 0.761 145 E HN 0.117 nan 8.360 nan 0.000 0.454 146 A N -0.580 122.198 122.820 -0.070 0.000 2.498 146 A HA 0.372 4.692 4.320 -0.000 0.000 0.238 146 A C -0.112 177.584 177.584 0.188 0.000 1.225 146 A CA 0.278 52.308 52.037 -0.012 0.000 0.978 146 A CB 0.134 19.009 19.000 -0.209 0.000 1.142 146 A HN 0.146 nan 8.150 nan 0.000 0.552 147 R N -0.589 120.038 120.500 0.212 0.000 1.654 147 R HA -0.141 4.199 4.340 -0.000 0.000 0.396 147 R C -1.315 175.265 176.300 0.466 0.000 1.258 147 R CA 0.177 56.441 56.100 0.274 0.000 1.036 147 R CB -1.388 28.988 30.300 0.125 0.000 3.126 147 R HN 0.582 nan 8.270 nan 0.000 0.490 148 L N 5.843 127.406 121.223 0.566 0.000 2.331 148 L HA 0.330 4.670 4.340 -0.000 0.000 0.278 148 L C 1.114 177.934 176.870 -0.083 0.000 1.106 148 L CA 0.795 55.626 54.840 -0.015 0.000 0.824 148 L CB 1.756 43.757 42.059 -0.097 0.000 1.142 148 L HN 0.478 nan 8.230 nan 0.000 0.443 149 V N 1.695 121.487 119.914 -0.203 0.000 3.480 149 V HA 0.504 4.624 4.120 -0.000 0.000 0.263 149 V C 0.466 176.477 176.094 -0.139 0.000 1.442 149 V CA -0.174 62.055 62.300 -0.117 0.000 1.053 149 V CB -0.202 31.588 31.823 -0.054 0.000 0.846 149 V HN 0.816 nan 8.190 nan 0.000 0.440 150 R N 0.202 120.583 120.500 -0.198 0.000 2.566 150 R HA 0.710 5.050 4.340 -0.000 0.000 0.271 150 R C -2.177 174.019 176.300 -0.174 0.000 1.071 150 R CA -0.680 55.331 56.100 -0.148 0.000 0.915 150 R CB 2.226 32.462 30.300 -0.106 0.000 1.228 150 R HN 0.367 nan 8.270 nan 0.000 0.449 151 L N 3.839 124.987 121.223 -0.125 0.000 2.365 151 L HA 0.620 4.960 4.340 -0.000 0.000 0.273 151 L C -0.780 176.052 176.870 -0.064 0.000 1.000 151 L CA -1.196 53.584 54.840 -0.100 0.000 0.819 151 L CB 2.287 44.292 42.059 -0.090 0.000 1.284 151 L HN 0.318 nan 8.230 nan 0.000 0.418 152 V N 3.602 123.488 119.914 -0.047 0.000 2.495 152 V HA 0.549 4.669 4.120 -0.000 0.000 0.298 152 V C -0.333 175.749 176.094 -0.018 0.000 1.031 152 V CA -0.608 61.675 62.300 -0.028 0.000 0.871 152 V CB 2.185 33.999 31.823 -0.015 0.000 0.988 152 V HN 0.429 nan 8.190 nan 0.000 0.432 153 V N 3.359 123.260 119.914 -0.022 0.000 2.577 153 V HA 0.541 4.661 4.120 -0.000 0.000 0.303 153 V C -0.258 175.821 176.094 -0.025 0.000 1.042 153 V CA -0.332 61.956 62.300 -0.020 0.000 0.872 153 V CB 2.314 34.117 31.823 -0.034 0.000 0.998 153 V HN 0.864 nan 8.190 nan 0.000 0.423 154 S N 2.791 118.488 115.700 -0.005 0.000 2.478 154 S HA 0.644 5.114 4.470 -0.000 0.000 0.312 154 S C 0.005 174.570 174.600 -0.058 0.000 1.094 154 S CA -0.567 57.601 58.200 -0.053 0.000 1.081 154 S CB 1.737 64.909 63.200 -0.048 0.000 1.007 154 S HN 0.979 nan 8.310 nan 0.000 0.475 155 S N 2.217 117.823 115.700 -0.157 0.000 2.687 155 S HA 0.713 5.183 4.470 -0.000 0.000 0.283 155 S C -1.391 173.034 174.600 -0.292 0.000 1.170 155 S CA -0.578 57.557 58.200 -0.109 0.000 1.008 155 S CB 0.423 63.544 63.200 -0.132 0.000 1.026 155 S HN 0.568 nan 8.310 nan 0.000 0.541 156 Y N 0.212 120.457 120.300 -0.092 0.000 2.594 156 Y HA 0.410 4.960 4.550 -0.000 0.000 0.338 156 Y C -0.059 175.787 175.900 -0.089 0.000 1.019 156 Y CA -0.646 57.423 58.100 -0.051 0.000 1.306 156 Y CB 0.889 39.382 38.460 0.055 0.000 1.094 156 Y HN 0.651 nan 8.280 nan 0.000 0.534 157 Q N 2.003 121.744 119.800 -0.099 0.000 2.290 157 Q HA 0.740 5.080 4.340 -0.000 0.000 0.259 157 Q C -0.055 175.950 176.000 0.008 0.000 0.941 157 Q CA -0.877 54.771 55.803 -0.259 0.000 0.912 157 Q CB 2.018 30.412 28.738 -0.573 0.000 1.244 157 Q HN 0.769 nan 8.270 nan 0.000 0.441 158 A N 1.633 124.643 122.820 0.316 0.000 2.448 158 A HA 0.124 4.444 4.320 -0.000 0.000 0.239 158 A C 1.134 178.820 177.584 0.171 0.000 1.080 158 A CA -0.130 52.022 52.037 0.192 0.000 0.779 158 A CB 0.255 19.363 19.000 0.179 0.000 1.026 158 A HN 0.765 nan 8.150 nan 0.000 0.499 159 V N -0.294 119.657 119.914 0.062 0.000 3.129 159 V HA -0.071 4.049 4.120 -0.000 0.000 0.259 159 V C 1.925 178.127 176.094 0.181 0.000 1.116 159 V CA 1.856 64.241 62.300 0.141 0.000 1.127 159 V CB -1.111 30.778 31.823 0.110 0.000 0.742 159 V HN 1.104 nan 8.190 nan 0.000 0.474 160 S N 1.389 117.178 115.700 0.149 0.000 2.474 160 S HA 0.028 4.498 4.470 -0.000 0.000 0.235 160 S C 1.949 176.609 174.600 0.101 0.000 0.997 160 S CA 1.099 59.376 58.200 0.128 0.000 0.949 160 S CB -0.847 62.421 63.200 0.112 0.000 0.766 160 S HN 0.763 nan 8.310 nan 0.000 0.517 161 G N 1.019 109.898 108.800 0.131 0.000 2.559 161 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.216 161 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.216 161 G C 1.171 176.151 174.900 0.135 0.000 1.126 161 G CA 0.650 45.834 45.100 0.140 0.000 0.778 161 G HN 0.609 nan 8.290 nan 0.000 0.543 162 S N 0.209 115.998 115.700 0.149 0.000 2.671 162 S HA 0.460 4.930 4.470 -0.000 0.000 0.220 162 S C 1.196 175.826 174.600 0.051 0.000 0.951 162 S CA 0.292 58.556 58.200 0.106 0.000 0.932 162 S CB -0.073 63.207 63.200 0.133 0.000 0.777 162 S HN 1.167 nan 8.310 nan 0.000 0.508 163 G N 1.319 110.152 108.800 0.055 0.000 2.728 163 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.294 163 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.294 163 G C 0.162 175.086 174.900 0.039 0.000 1.342 163 G CA -0.317 44.802 45.100 0.033 0.000 0.866 163 G HN 0.247 nan 8.290 nan 0.000 0.534 164 L N 0.512 121.750 121.223 0.026 0.000 2.137 164 L HA 0.059 4.399 4.340 -0.000 0.000 0.213 164 L C 3.226 180.112 176.870 0.027 0.000 1.085 164 L CA 3.554 58.413 54.840 0.032 0.000 0.760 164 L CB -0.954 41.114 42.059 0.015 0.000 0.893 164 L HN 1.547 nan 8.230 nan 0.000 0.434 165 A N -1.046 121.771 122.820 -0.005 0.000 1.933 165 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 165 A C 2.333 179.879 177.584 -0.065 0.000 1.175 165 A CA 1.519 53.531 52.037 -0.042 0.000 0.628 165 A CB -1.327 17.626 19.000 -0.078 0.000 0.814 165 A HN 0.512 nan 8.150 nan 0.000 0.444 166 G N -0.608 108.171 108.800 -0.035 0.000 2.394 166 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.215 166 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.215 166 G C 1.499 176.463 174.900 0.107 0.000 1.165 166 G CA 1.040 46.145 45.100 0.009 0.000 0.784 166 G HN 0.279 nan 8.290 nan 0.000 0.535 167 V N 1.832 121.834 119.914 0.146 0.000 2.250 167 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 167 V C 3.339 179.575 176.094 0.238 0.000 1.060 167 V CA 2.382 64.841 62.300 0.266 0.000 1.030 167 V CB -1.002 30.974 31.823 0.254 0.000 0.643 167 V HN 0.472 nan 8.190 nan 0.000 0.445 168 A N -0.686 122.210 122.820 0.127 0.000 1.930 168 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 168 A C 2.270 179.907 177.584 0.088 0.000 1.175 168 A CA 1.824 53.921 52.037 0.100 0.000 0.627 168 A CB -0.460 18.569 19.000 0.048 0.000 0.815 168 A HN 0.669 nan 8.150 nan 0.000 0.443 169 E N -0.538 119.693 120.200 0.053 0.000 2.072 169 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 169 E C 1.866 178.519 176.600 0.088 0.000 0.985 169 E CA 1.172 57.599 56.400 0.045 0.000 0.801 169 E CB -0.202 29.478 29.700 -0.033 0.000 0.750 169 E HN 0.427 nan 8.360 nan 0.000 0.452 170 L N 0.950 122.219 121.223 0.076 0.000 1.994 170 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 170 L C 2.319 179.219 176.870 0.051 0.000 1.071 170 L CA 2.357 57.184 54.840 -0.021 0.000 0.745 170 L CB -0.997 40.887 42.059 -0.291 0.000 0.892 170 L HN 0.187 nan 8.230 nan 0.000 0.431 171 A N -0.263 122.685 122.820 0.213 0.000 1.892 171 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 171 A C 2.289 179.959 177.584 0.144 0.000 1.188 171 A CA 2.080 54.284 52.037 0.278 0.000 0.631 171 A CB -0.931 18.247 19.000 0.296 0.000 0.822 171 A HN 0.739 nan 8.150 nan 0.000 0.447 172 E N -0.415 119.853 120.200 0.112 0.000 2.152 172 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 172 E C 1.947 178.593 176.600 0.076 0.000 0.983 172 E CA 1.273 57.721 56.400 0.080 0.000 0.818 172 E CB -0.321 29.419 29.700 0.066 0.000 0.758 172 E HN 0.773 nan 8.360 nan 0.000 0.467 173 Q N 0.302 120.161 119.800 0.099 0.000 2.123 173 Q HA -0.022 4.318 4.340 -0.000 0.000 0.199 173 Q C 2.281 178.324 176.000 0.072 0.000 0.966 173 Q CA 1.259 57.134 55.803 0.121 0.000 0.845 173 Q CB -0.065 28.824 28.738 0.251 0.000 0.907 173 Q HN 0.420 nan 8.270 nan 0.000 0.439 174 A N 1.354 124.215 122.820 0.069 0.000 1.902 174 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 174 A C 1.982 179.637 177.584 0.119 0.000 1.181 174 A CA 1.254 53.339 52.037 0.081 0.000 0.623 174 A CB -0.380 18.611 19.000 -0.015 0.000 0.818 174 A HN 0.196 nan 8.150 nan 0.000 0.443 175 R N -0.588 119.962 120.500 0.083 0.000 2.120 175 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 175 R C 2.299 178.615 176.300 0.027 0.000 1.123 175 R CA 1.117 57.254 56.100 0.061 0.000 0.975 175 R CB -0.365 29.968 30.300 0.054 0.000 0.866 175 R HN 0.523 nan 8.270 nan 0.000 0.446 176 A N 0.536 123.356 122.820 -0.001 0.000 2.016 176 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 176 A C 2.031 179.556 177.584 -0.098 0.000 1.162 176 A CA 1.259 53.268 52.037 -0.046 0.000 0.662 176 A CB 0.073 19.036 19.000 -0.062 0.000 0.812 176 A HN 0.249 nan 8.150 nan 0.000 0.450 177 V N -3.878 115.963 119.914 -0.123 0.000 3.605 177 V HA 0.219 4.339 4.120 -0.000 0.000 0.284 177 V C 1.728 177.776 176.094 -0.076 0.000 1.386 177 V CA 0.393 62.575 62.300 -0.196 0.000 1.053 177 V CB -0.175 31.360 31.823 -0.480 0.000 0.857 177 V HN 0.210 nan 8.190 nan 0.000 0.436 178 I N 3.552 124.140 120.570 0.029 0.000 2.454 178 I HA 0.088 4.258 4.170 -0.000 0.000 0.254 178 I C 2.167 178.270 176.117 -0.024 0.000 1.156 178 I CA 1.449 62.781 61.300 0.053 0.000 1.433 178 I CB -1.007 37.080 38.000 0.145 0.000 1.082 178 I HN 0.303 nan 8.210 nan 0.000 0.432 179 G N -0.156 108.629 108.800 -0.025 0.000 2.422 179 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 179 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 179 G C 1.445 176.318 174.900 -0.045 0.000 1.140 179 G CA 0.546 45.630 45.100 -0.027 0.000 0.775 179 G HN 0.552 nan 8.290 nan 0.000 0.545 180 G N -0.236 108.524 108.800 -0.067 0.000 3.690 180 G HA2 0.443 4.403 3.960 -0.000 0.000 0.283 180 G HA3 0.443 4.403 3.960 -0.000 0.000 0.283 180 G C 1.403 176.246 174.900 -0.096 0.000 1.057 180 G CA 1.015 46.077 45.100 -0.063 0.000 0.821 180 G HN 0.460 nan 8.290 nan 0.000 0.526 181 A N 1.370 124.097 122.820 -0.155 0.000 1.917 181 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 181 A C 2.031 179.487 177.584 -0.213 0.000 1.182 181 A CA 1.990 53.857 52.037 -0.283 0.000 0.633 181 A CB -0.249 18.464 19.000 -0.478 0.000 0.819 181 A HN 0.348 nan 8.150 nan 0.000 0.448 182 E N 0.067 120.186 120.200 -0.134 0.000 2.333 182 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 182 E C 2.008 178.592 176.600 -0.027 0.000 1.010 182 E CA 1.327 57.678 56.400 -0.081 0.000 0.841 182 E CB -0.288 29.395 29.700 -0.029 0.000 0.757 182 E HN 0.778 nan 8.360 nan 0.000 0.508 183 Q N -0.193 119.601 119.800 -0.011 0.000 2.291 183 Q HA -0.060 4.280 4.340 -0.000 0.000 0.205 183 Q C 1.834 177.859 176.000 0.041 0.000 0.970 183 Q CA 0.628 56.465 55.803 0.055 0.000 0.876 183 Q CB -0.068 28.693 28.738 0.040 0.000 0.935 183 Q HN 0.369 nan 8.270 nan 0.000 0.455 184 L N -0.114 121.095 121.223 -0.024 0.000 2.353 184 L HA -0.161 4.179 4.340 -0.000 0.000 0.220 184 L C 2.109 178.931 176.870 -0.079 0.000 1.133 184 L CA 0.381 55.208 54.840 -0.021 0.000 0.798 184 L CB -0.467 41.576 42.059 -0.027 0.000 0.922 184 L HN 0.088 nan 8.230 nan 0.000 0.445 185 V N -1.111 118.701 119.914 -0.170 0.000 2.392 185 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 185 V C 1.762 177.538 176.094 -0.529 0.000 1.059 185 V CA 1.914 63.974 62.300 -0.399 0.000 1.051 185 V CB -0.569 30.885 31.823 -0.615 0.000 0.658 185 V HN 0.411 nan 8.190 nan 0.000 0.455 186 Y N -1.587 118.711 120.300 -0.003 0.000 2.444 186 Y HA 0.377 4.927 4.550 -0.000 0.000 0.252 186 Y C 0.555 176.459 175.900 0.007 0.000 1.091 186 Y CA -0.371 57.730 58.100 0.001 0.000 1.276 186 Y CB 0.716 39.175 38.460 -0.002 0.000 1.170 186 Y HN 0.250 nan 8.280 nan 0.000 0.517 187 D N -0.832 119.644 120.400 0.127 0.000 2.452 187 D HA 0.217 4.857 4.640 -0.000 0.000 0.226 187 D C 0.888 177.232 176.300 0.074 0.000 1.366 187 D CA -0.043 54.013 54.000 0.093 0.000 0.986 187 D CB 1.015 41.874 40.800 0.098 0.000 1.420 187 D HN 0.186 nan 8.370 nan 0.000 0.583 188 G N 1.860 110.694 108.800 0.057 0.000 2.509 188 G HA2 0.025 3.985 3.960 -0.000 0.000 0.218 188 G HA3 0.025 3.985 3.960 -0.000 0.000 0.218 188 G C 1.053 176.009 174.900 0.093 0.000 1.124 188 G CA 0.460 45.598 45.100 0.065 0.000 0.776 188 G HN 0.508 nan 8.290 nan 0.000 0.547 189 G N -0.122 108.727 108.800 0.082 0.000 3.523 189 G HA2 0.407 4.367 3.960 -0.000 0.000 0.270 189 G HA3 0.407 4.367 3.960 -0.000 0.000 0.270 189 G C 1.341 176.307 174.900 0.111 0.000 1.134 189 G CA 0.837 45.996 45.100 0.097 0.000 0.825 189 G HN 0.413 nan 8.290 nan 0.000 0.534 190 A N 0.010 122.896 122.820 0.111 0.000 2.014 190 A HA 0.389 4.709 4.320 -0.000 0.000 0.218 190 A C 1.120 178.751 177.584 0.078 0.000 1.163 190 A CA 0.524 52.611 52.037 0.083 0.000 0.652 190 A CB -0.038 19.005 19.000 0.071 0.000 0.808 190 A HN 0.373 nan 8.150 nan 0.000 0.449 191 L N -1.271 120.020 121.223 0.113 0.000 2.331 191 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 191 L C -0.353 176.571 176.870 0.089 0.000 1.015 191 L CA -0.732 54.136 54.840 0.046 0.000 0.807 191 L CB 1.354 43.377 42.059 -0.060 0.000 1.293 191 L HN 0.121 nan 8.230 nan 0.000 0.451 192 E N 0.725 120.923 120.200 -0.003 0.000 2.073 192 E HA 0.340 4.690 4.350 -0.000 0.000 0.269 192 E C -1.399 175.203 176.600 0.003 0.000 0.917 192 E CA -0.336 56.098 56.400 0.055 0.000 0.757 192 E CB 0.944 30.664 29.700 0.032 0.000 1.111 192 E HN 0.164 nan 8.360 nan 0.000 0.410 193 F N 3.717 123.695 119.950 0.045 0.000 2.396 193 F HA 0.277 4.804 4.527 0.000 0.000 0.343 193 F C -1.635 174.190 175.800 0.042 0.000 1.104 193 F CA -2.381 55.651 58.000 0.053 0.000 1.161 193 F CB 0.454 39.488 39.000 0.058 0.000 1.146 193 F HN 0.306 nan 8.300 nan 0.000 0.522 194 P HA 0.056 nan 4.420 nan 0.000 0.262 194 P C -2.551 174.837 177.300 0.146 0.000 1.182 194 P CA -0.754 62.421 63.100 0.124 0.000 0.761 194 P CB -0.206 31.551 31.700 0.094 0.000 0.795 195 P HA 0.135 nan 4.420 nan 0.000 0.268 195 P C -2.270 175.068 177.300 0.063 0.000 1.204 195 P CA -0.760 62.387 63.100 0.079 0.000 0.768 195 P CB -0.695 31.035 31.700 0.050 0.000 0.842 196 P HA 0.073 nan 4.420 nan 0.000 0.269 196 P C 0.225 177.527 177.300 0.003 0.000 1.215 196 P CA 0.278 63.401 63.100 0.039 0.000 0.780 196 P CB 0.612 32.336 31.700 0.041 0.000 0.898 197 N N -0.558 118.120 118.700 -0.037 0.000 2.663 197 N HA -0.019 4.721 4.740 -0.000 0.000 0.250 197 N C 1.237 176.680 175.510 -0.111 0.000 1.043 197 N CA 0.626 53.640 53.050 -0.060 0.000 0.929 197 N CB -0.162 38.288 38.487 -0.060 0.000 1.665 197 N HN 0.143 nan 8.380 nan 0.000 0.484 198 T N -0.268 114.146 114.554 -0.234 0.000 2.857 198 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 198 T C -0.240 174.277 174.700 -0.304 0.000 1.048 198 T CA 1.300 63.170 62.100 -0.383 0.000 1.139 198 T CB -0.149 68.283 68.868 -0.728 0.000 0.874 198 T HN 0.127 nan 8.240 nan 0.000 0.455 199 Y N -0.146 120.140 120.300 -0.024 0.000 2.567 199 Y HA 0.459 5.009 4.550 -0.000 0.000 0.333 199 Y C 1.051 176.927 175.900 -0.039 0.000 1.106 199 Y CA -2.392 55.687 58.100 -0.036 0.000 1.157 199 Y CB 1.019 39.452 38.460 -0.045 0.000 1.277 199 Y HN -0.206 nan 8.280 nan 0.000 0.490 200 V N -1.672 118.323 119.914 0.136 0.000 3.623 200 V HA 0.629 4.749 4.120 -0.000 0.000 0.271 200 V C 0.409 176.512 176.094 0.015 0.000 1.248 200 V CA 0.758 63.085 62.300 0.045 0.000 1.156 200 V CB -1.051 30.782 31.823 0.015 0.000 0.870 200 V HN 0.695 nan 8.190 nan 0.000 0.453 201 A N -0.315 122.515 122.820 0.018 0.000 2.588 201 A HA 0.856 5.176 4.320 -0.000 0.000 0.290 201 A C -3.268 174.292 177.584 -0.041 0.000 1.136 201 A CA -1.617 50.395 52.037 -0.042 0.000 0.681 201 A CB 0.748 19.699 19.000 -0.083 0.000 1.282 201 A HN 0.113 nan 8.150 nan 0.000 0.421 202 P HA 0.277 nan 4.420 nan 0.000 0.269 202 P C 0.404 177.642 177.300 -0.104 0.000 1.209 202 P CA -0.005 63.003 63.100 -0.154 0.000 0.776 202 P CB 0.617 31.956 31.700 -0.603 0.000 0.876 203 I N 2.279 122.848 120.570 -0.002 0.000 3.339 203 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 203 I C 0.557 176.632 176.117 -0.070 0.000 1.201 203 I CA 0.124 61.386 61.300 -0.064 0.000 1.434 203 I CB -0.646 37.316 38.000 -0.063 0.000 1.152 203 I HN 0.273 nan 8.210 nan 0.000 0.443 204 A N 0.307 123.136 122.820 0.016 0.000 2.524 204 A HA 0.270 4.590 4.320 -0.000 0.000 0.250 204 A C 0.056 177.663 177.584 0.038 0.000 1.078 204 A CA -0.025 51.945 52.037 -0.112 0.000 0.761 204 A CB -1.017 17.967 19.000 -0.026 0.000 1.012 204 A HN 0.433 nan 8.150 nan 0.000 0.500 205 F N -0.159 119.851 119.950 0.100 0.000 3.093 205 F HA -0.198 4.329 4.527 -0.000 0.000 0.287 205 F C 0.418 176.240 175.800 0.038 0.000 0.882 205 F CA 1.355 59.408 58.000 0.089 0.000 1.063 205 F CB -2.034 37.061 39.000 0.158 0.000 1.097 205 F HN 0.756 nan 8.300 nan 0.000 0.604 206 N N -0.558 118.178 118.700 0.060 0.000 2.647 206 N HA 0.788 5.528 4.740 -0.000 0.000 0.266 206 N C -1.298 174.182 175.510 -0.048 0.000 1.373 206 N CA -0.164 52.881 53.050 -0.007 0.000 0.807 206 N CB 2.415 40.854 38.487 -0.080 0.000 1.513 206 N HN 0.036 nan 8.380 nan 0.000 0.505 207 V N -1.099 118.776 119.914 -0.064 0.000 2.823 207 V HA 0.821 4.941 4.120 -0.000 0.000 0.312 207 V C -1.149 174.870 176.094 -0.124 0.000 1.072 207 V CA -0.657 61.583 62.300 -0.099 0.000 0.937 207 V CB 1.623 33.398 31.823 -0.080 0.000 1.013 207 V HN 0.290 nan 8.190 nan 0.000 0.430 208 V N 5.325 125.140 119.914 -0.165 0.000 2.380 208 V HA 0.473 4.593 4.120 -0.000 0.000 0.286 208 V C -2.296 173.702 176.094 -0.160 0.000 1.015 208 V CA -1.150 61.055 62.300 -0.159 0.000 0.834 208 V CB 2.078 33.785 31.823 -0.193 0.000 1.009 208 V HN 0.918 nan 8.190 nan 0.000 0.428 209 P HA 0.285 nan 4.420 nan 0.000 0.225 209 P C -0.851 176.385 177.300 -0.106 0.000 1.813 209 P CA -0.011 63.011 63.100 -0.129 0.000 1.013 209 P CB 0.655 32.288 31.700 -0.111 0.000 1.961 210 L N 1.715 122.870 121.223 -0.112 0.000 2.949 210 L HA 0.546 4.886 4.340 -0.000 0.000 0.258 210 L C -1.880 174.942 176.870 -0.081 0.000 0.941 210 L CA -0.351 54.440 54.840 -0.082 0.000 1.053 210 L CB 1.613 43.637 42.059 -0.058 0.000 1.550 210 L HN 0.120 nan 8.230 nan 0.000 0.493 211 A N 3.394 126.171 122.820 -0.072 0.000 2.353 211 A HA 0.937 5.257 4.320 -0.000 0.000 0.299 211 A C 0.298 177.867 177.584 -0.025 0.000 1.089 211 A CA 0.288 52.296 52.037 -0.049 0.000 0.736 211 A CB 1.404 20.353 19.000 -0.085 0.000 1.195 211 A HN 1.957 nan 8.150 nan 0.000 0.447 212 G N 0.875 109.676 108.800 0.002 0.000 2.526 212 G HA2 0.220 4.180 3.960 -0.000 0.000 0.250 212 G HA3 0.220 4.180 3.960 -0.000 0.000 0.250 212 G C -0.203 174.690 174.900 -0.011 0.000 1.289 212 G CA -0.341 44.756 45.100 -0.005 0.000 0.947 212 G HN 1.466 nan 8.290 nan 0.000 0.517 213 S N -0.268 115.420 115.700 -0.019 0.000 2.578 213 S HA 0.634 5.104 4.470 -0.000 0.000 0.283 213 S C 0.167 174.751 174.600 -0.027 0.000 1.195 213 S CA -0.742 57.445 58.200 -0.023 0.000 1.050 213 S CB 1.498 64.681 63.200 -0.028 0.000 1.012 213 S HN 0.690 nan 8.310 nan 0.000 0.511 214 L N 3.179 124.387 121.223 -0.026 0.000 2.433 214 L HA 0.201 4.541 4.340 -0.000 0.000 0.275 214 L C -0.023 176.829 176.870 -0.030 0.000 1.128 214 L CA 0.086 54.909 54.840 -0.027 0.000 0.875 214 L CB -0.100 41.944 42.059 -0.024 0.000 1.171 214 L HN 0.436 nan 8.230 nan 0.000 0.463 215 V N 3.658 123.553 119.914 -0.031 0.000 2.655 215 V HA -0.045 4.075 4.120 -0.000 0.000 0.300 215 V C 0.738 176.814 176.094 -0.030 0.000 1.044 215 V CA -0.306 61.973 62.300 -0.034 0.000 1.095 215 V CB 0.818 32.619 31.823 -0.035 0.000 0.952 215 V HN 0.700 nan 8.190 nan 0.000 0.485 216 D N 3.277 123.658 120.400 -0.031 0.000 2.896 216 D HA 0.145 4.785 4.640 -0.000 0.000 0.240 216 D C 0.285 176.570 176.300 -0.024 0.000 1.193 216 D CA -0.263 53.721 54.000 -0.027 0.000 0.983 216 D CB -0.106 40.677 40.800 -0.028 0.000 1.074 216 D HN 0.732 nan 8.370 nan 0.000 0.496 217 D N -0.203 120.184 120.400 -0.022 0.000 2.594 217 D HA 0.157 4.797 4.640 -0.000 0.000 0.256 217 D C 1.426 177.716 176.300 -0.016 0.000 1.393 217 D CA 0.052 54.041 54.000 -0.018 0.000 0.797 217 D CB -0.286 40.504 40.800 -0.018 0.000 1.110 217 D HN 0.229 nan 8.370 nan 0.000 0.495 218 G N 0.872 109.662 108.800 -0.016 0.000 2.189 218 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.267 218 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.267 218 G C 1.238 176.129 174.900 -0.015 0.000 0.975 218 G CA 1.113 46.204 45.100 -0.015 0.000 0.644 218 G HN 0.846 nan 8.290 nan 0.000 0.537 219 S N -0.586 115.105 115.700 -0.016 0.000 2.470 219 S HA 0.371 4.841 4.470 -0.000 0.000 0.225 219 S C 2.416 177.005 174.600 -0.019 0.000 1.006 219 S CA 1.542 59.732 58.200 -0.016 0.000 0.934 219 S CB -0.013 63.178 63.200 -0.015 0.000 0.778 219 S HN 2.384 nan 8.310 nan 0.000 0.517 220 G N 0.740 109.528 108.800 -0.021 0.000 2.179 220 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 220 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 220 G C -0.218 174.666 174.900 -0.026 0.000 0.977 220 G CA 0.339 45.425 45.100 -0.023 0.000 0.641 220 G HN 0.629 nan 8.290 nan 0.000 0.533 221 E N 0.891 121.076 120.200 -0.026 0.000 2.248 221 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 221 E C 0.800 177.382 176.600 -0.030 0.000 1.008 221 E CA 0.001 56.384 56.400 -0.028 0.000 0.856 221 E CB 1.076 30.762 29.700 -0.024 0.000 1.120 221 E HN 0.374 nan 8.360 nan 0.000 0.397 222 T N -1.652 112.882 114.554 -0.034 0.000 2.881 222 T HA 0.030 4.380 4.350 -0.000 0.000 0.278 222 T C 0.972 175.652 174.700 -0.033 0.000 0.982 222 T CA -0.691 61.389 62.100 -0.034 0.000 0.989 222 T CB 0.885 69.731 68.868 -0.036 0.000 1.058 222 T HN 0.533 nan 8.240 nan 0.000 0.529 223 D N 0.047 120.426 120.400 -0.036 0.000 2.218 223 D HA -0.168 4.472 4.640 -0.000 0.000 0.204 223 D C 1.407 177.687 176.300 -0.033 0.000 0.976 223 D CA 1.196 55.172 54.000 -0.041 0.000 0.853 223 D CB -0.296 40.472 40.800 -0.052 0.000 0.939 223 D HN 0.817 nan 8.370 nan 0.000 0.481 224 E N 0.273 120.455 120.200 -0.031 0.000 2.072 224 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 224 E C 1.609 178.191 176.600 -0.031 0.000 0.982 224 E CA 0.943 57.326 56.400 -0.029 0.000 0.803 224 E CB 0.077 29.755 29.700 -0.037 0.000 0.755 224 E HN 0.271 nan 8.360 nan 0.000 0.453 225 D N 1.032 121.410 120.400 -0.037 0.000 2.116 225 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 225 D C 1.873 178.164 176.300 -0.016 0.000 0.998 225 D CA 1.264 55.243 54.000 -0.034 0.000 0.836 225 D CB -0.263 40.515 40.800 -0.038 0.000 0.951 225 D HN 0.265 nan 8.370 nan 0.000 0.449 226 Q N 0.084 119.879 119.800 -0.008 0.000 2.297 226 Q HA -0.034 4.306 4.340 -0.000 0.000 0.204 226 Q C 2.011 178.041 176.000 0.049 0.000 0.962 226 Q CA 0.558 56.370 55.803 0.016 0.000 0.879 226 Q CB 0.068 28.810 28.738 0.006 0.000 0.947 226 Q HN 0.289 nan 8.270 nan 0.000 0.462 227 K N 0.270 120.690 120.400 0.033 0.000 2.103 227 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 227 K C 1.817 178.464 176.600 0.078 0.000 1.048 227 K CA 0.771 57.099 56.287 0.068 0.000 0.930 227 K CB 0.007 32.530 32.500 0.037 0.000 0.716 227 K HN 0.062 nan 8.250 nan 0.000 0.444 228 L N 1.199 122.443 121.223 0.035 0.000 2.079 228 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 228 L C 2.321 179.200 176.870 0.015 0.000 1.081 228 L CA 1.617 56.466 54.840 0.015 0.000 0.752 228 L CB -0.784 41.269 42.059 -0.010 0.000 0.896 228 L HN 0.175 nan 8.230 nan 0.000 0.433 229 R N -1.446 119.073 120.500 0.032 0.000 2.051 229 R HA -0.181 4.159 4.340 -0.000 0.000 0.225 229 R C 2.457 178.779 176.300 0.038 0.000 1.155 229 R CA 1.384 57.498 56.100 0.022 0.000 0.945 229 R CB -0.562 29.757 30.300 0.031 0.000 0.840 229 R HN 0.187 nan 8.270 nan 0.000 0.432 230 F N 2.002 121.934 119.950 -0.031 0.000 2.134 230 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 230 F C 1.841 177.627 175.800 -0.023 0.000 1.097 230 F CA 1.823 59.807 58.000 -0.026 0.000 1.264 230 F CB 0.023 39.010 39.000 -0.023 0.000 1.001 230 F HN 0.148 nan 8.300 nan 0.000 0.479 231 E N -0.525 119.794 120.200 0.199 0.000 2.076 231 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 231 E C 2.285 178.865 176.600 -0.032 0.000 0.979 231 E CA 1.171 57.636 56.400 0.109 0.000 0.807 231 E CB -0.273 29.524 29.700 0.162 0.000 0.761 231 E HN 0.315 nan 8.360 nan 0.000 0.454 232 S N 1.264 116.942 115.700 -0.037 0.000 2.383 232 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 232 S C 1.874 176.392 174.600 -0.135 0.000 1.030 232 S CA 1.067 59.222 58.200 -0.075 0.000 1.002 232 S CB -0.183 62.972 63.200 -0.075 0.000 0.829 232 S HN 0.214 nan 8.310 nan 0.000 0.467 233 R N 1.102 121.491 120.500 -0.185 0.000 2.073 233 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 233 R C 2.502 178.660 176.300 -0.237 0.000 1.134 233 R CA 1.460 57.425 56.100 -0.224 0.000 0.952 233 R CB -0.237 29.896 30.300 -0.278 0.000 0.850 233 R HN 0.320 nan 8.270 nan 0.000 0.433 234 K N 0.804 121.013 120.400 -0.318 0.000 2.057 234 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 234 K C 1.995 178.521 176.600 -0.124 0.000 1.050 234 K CA 1.276 57.411 56.287 -0.253 0.000 0.935 234 K CB -0.014 32.298 32.500 -0.313 0.000 0.715 234 K HN 0.055 nan 8.250 nan 0.000 0.439 235 I N 0.894 121.410 120.570 -0.090 0.000 2.202 235 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 235 I C 1.879 177.970 176.117 -0.043 0.000 1.091 235 I CA 1.083 62.359 61.300 -0.040 0.000 1.368 235 I CB -0.026 37.965 38.000 -0.014 0.000 1.058 235 I HN 0.137 nan 8.210 nan 0.000 0.410 236 L N 0.411 121.586 121.223 -0.080 0.000 2.554 236 L HA 0.152 4.492 4.340 -0.000 0.000 0.226 236 L C 1.234 178.063 176.870 -0.069 0.000 1.137 236 L CA 0.393 55.177 54.840 -0.093 0.000 0.863 236 L CB -0.561 41.371 42.059 -0.212 0.000 0.985 236 L HN 0.495 nan 8.230 nan 0.000 0.451 237 G N 1.571 110.328 108.800 -0.071 0.000 2.272 237 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.280 237 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.280 237 G C -0.001 174.871 174.900 -0.046 0.000 1.067 237 G CA -0.013 45.060 45.100 -0.044 0.000 0.902 237 G HN 0.385 nan 8.290 nan 0.000 0.500 238 I N -0.191 120.318 120.570 -0.101 0.000 2.698 238 I HA 0.206 4.376 4.170 -0.000 0.000 0.276 238 I C -1.400 174.653 176.117 -0.107 0.000 1.166 238 I CA -2.283 58.961 61.300 -0.093 0.000 1.101 238 I CB 1.736 39.646 38.000 -0.150 0.000 1.305 238 I HN -0.101 nan 8.210 nan 0.000 0.526 239 P HA -0.156 nan 4.420 nan 0.000 0.221 239 P C 0.587 177.836 177.300 -0.086 0.000 1.145 239 P CA 1.376 64.413 63.100 -0.104 0.000 0.795 239 P CB 0.018 31.673 31.700 -0.074 0.000 0.775 240 D N -1.849 118.512 120.400 -0.065 0.000 2.440 240 D HA 0.050 4.690 4.640 -0.000 0.000 0.216 240 D C 0.473 176.738 176.300 -0.059 0.000 1.150 240 D CA -0.708 53.262 54.000 -0.051 0.000 0.832 240 D CB -0.821 39.960 40.800 -0.033 0.000 0.992 240 D HN 0.027 nan 8.370 nan 0.000 0.502 241 L N 1.259 122.434 121.223 -0.080 0.000 2.578 241 L HA 0.068 4.408 4.340 -0.000 0.000 0.279 241 L C -0.224 176.600 176.870 -0.075 0.000 1.227 241 L CA 0.128 54.913 54.840 -0.091 0.000 0.900 241 L CB 0.237 42.222 42.059 -0.124 0.000 1.144 241 L HN 0.046 nan 8.230 nan 0.000 0.496 242 L N 6.349 127.528 121.223 -0.072 0.000 2.313 242 L HA 0.435 4.775 4.340 -0.000 0.000 0.282 242 L C -0.572 176.259 176.870 -0.065 0.000 1.092 242 L CA -0.432 54.372 54.840 -0.059 0.000 0.831 242 L CB 0.838 42.864 42.059 -0.055 0.000 1.159 242 L HN 0.392 nan 8.230 nan 0.000 0.442 243 V N 2.237 122.121 119.914 -0.050 0.000 2.668 243 V HA 0.311 4.431 4.120 -0.000 0.000 0.304 243 V C -0.447 175.625 176.094 -0.035 0.000 1.071 243 V CA -0.485 61.786 62.300 -0.048 0.000 0.894 243 V CB 2.051 33.846 31.823 -0.046 0.000 1.008 243 V HN 0.730 nan 8.190 nan 0.000 0.425 244 S N 3.112 118.791 115.700 -0.036 0.000 2.640 244 S HA 0.782 5.252 4.470 -0.000 0.000 0.320 244 S C -0.046 174.534 174.600 -0.033 0.000 1.097 244 S CA 0.005 58.187 58.200 -0.030 0.000 1.092 244 S CB 0.864 64.047 63.200 -0.028 0.000 0.988 244 S HN 1.199 nan 8.310 nan 0.000 0.470 245 G N 2.388 111.168 108.800 -0.034 0.000 2.452 245 G HA2 0.611 4.571 3.960 -0.000 0.000 0.324 245 G HA3 0.611 4.571 3.960 -0.000 0.000 0.324 245 G C -0.991 173.877 174.900 -0.052 0.000 1.214 245 G CA -0.534 44.541 45.100 -0.042 0.000 0.947 245 G HN 0.584 nan 8.290 nan 0.000 0.478 246 T N 0.893 115.406 114.554 -0.068 0.000 2.847 246 T HA 0.304 4.654 4.350 -0.000 0.000 0.291 246 T C -0.303 174.325 174.700 -0.119 0.000 0.998 246 T CA -0.287 61.761 62.100 -0.087 0.000 0.967 246 T CB 0.770 69.584 68.868 -0.090 0.000 0.954 246 T HN 0.581 nan 8.240 nan 0.000 0.441 247 C N 4.091 123.320 119.300 -0.119 0.000 2.394 247 C HA 0.660 5.120 4.460 -0.000 0.000 0.362 247 C C 0.484 175.368 174.990 -0.178 0.000 1.268 247 C CA -0.759 58.169 59.018 -0.150 0.000 1.828 247 C CB -0.949 26.713 27.740 -0.129 0.000 2.442 247 C HN 0.658 nan 8.230 nan 0.000 0.549 248 V N 5.132 124.907 119.914 -0.231 0.000 2.588 248 V HA 0.488 4.608 4.120 -0.000 0.000 0.304 248 V C -0.037 175.906 176.094 -0.253 0.000 1.042 248 V CA -0.704 61.446 62.300 -0.249 0.000 0.877 248 V CB 1.666 33.301 31.823 -0.313 0.000 0.996 248 V HN 0.805 nan 8.190 nan 0.000 0.425 249 R N 2.507 122.855 120.500 -0.254 0.000 2.404 249 R HA 0.761 5.101 4.340 -0.000 0.000 0.291 249 R C -0.568 175.594 176.300 -0.229 0.000 1.025 249 R CA -0.411 55.515 56.100 -0.291 0.000 0.991 249 R CB 1.808 31.826 30.300 -0.470 0.000 1.053 249 R HN 0.672 nan 8.270 nan 0.000 0.479 250 V N -0.440 119.372 119.914 -0.170 0.000 3.141 250 V HA 0.545 4.665 4.120 -0.000 0.000 0.312 250 V C -2.584 173.422 176.094 -0.147 0.000 1.157 250 V CA -2.757 59.478 62.300 -0.107 0.000 1.041 250 V CB 2.134 33.972 31.823 0.026 0.000 1.071 250 V HN 0.581 nan 8.190 nan 0.000 0.441 251 P HA 0.422 nan 4.420 nan 0.000 0.231 251 P C -0.729 176.423 177.300 -0.246 0.000 1.811 251 P CA 0.076 63.033 63.100 -0.239 0.000 1.051 251 P CB 0.218 31.762 31.700 -0.261 0.000 1.951 252 V N 1.877 121.656 119.914 -0.226 0.000 2.876 252 V HA 0.326 4.446 4.120 -0.000 0.000 0.312 252 V C 0.838 176.815 176.094 -0.195 0.000 1.085 252 V CA -0.380 61.840 62.300 -0.134 0.000 0.945 252 V CB 2.021 33.855 31.823 0.019 0.000 1.017 252 V HN 0.117 nan 8.190 nan 0.000 0.428 253 F N 1.237 121.206 119.950 0.032 0.000 2.094 253 F HA 0.116 4.643 4.527 0.000 0.000 0.291 253 F C 1.317 177.137 175.800 0.032 0.000 1.109 253 F CA 1.138 59.158 58.000 0.033 0.000 1.221 253 F CB 0.174 39.186 39.000 0.019 0.000 1.014 253 F HN 0.447 nan 8.300 nan 0.000 0.473 254 T N -0.847 113.832 114.554 0.208 0.000 2.912 254 T HA 0.604 4.954 4.350 -0.000 0.000 0.299 254 T C -0.695 174.041 174.700 0.060 0.000 1.052 254 T CA -0.290 61.864 62.100 0.090 0.000 0.996 254 T CB 1.595 70.504 68.868 0.068 0.000 1.070 254 T HN 0.464 nan 8.240 nan 0.000 0.465 255 G N 2.748 111.542 108.800 -0.009 0.000 3.305 255 G HA2 0.115 4.075 3.960 -0.000 0.000 0.649 255 G HA3 0.115 4.075 3.960 -0.000 0.000 0.649 255 G C -1.373 173.604 174.900 0.128 0.000 1.255 255 G CA -1.037 44.074 45.100 0.020 0.000 1.137 255 G HN 0.749 nan 8.290 nan 0.000 0.535 256 H N 0.638 119.726 119.070 0.031 0.000 2.467 256 H HA 0.818 5.374 4.556 -0.000 0.000 0.331 256 H C 0.397 175.726 175.328 0.002 0.000 1.120 256 H CA -0.220 55.843 56.048 0.025 0.000 1.270 256 H CB 1.879 31.647 29.762 0.010 0.000 1.466 256 H HN 0.476 nan 8.280 nan 0.000 0.504 257 S N 2.287 118.067 115.700 0.133 0.000 2.566 257 S HA 0.658 5.128 4.470 -0.000 0.000 0.298 257 S C -0.518 173.998 174.600 -0.141 0.000 1.083 257 S CA -0.867 57.286 58.200 -0.079 0.000 0.978 257 S CB 1.448 64.626 63.200 -0.037 0.000 1.073 257 S HN 0.346 nan 8.310 nan 0.000 0.491 258 L N 1.840 122.756 121.223 -0.511 0.000 2.439 258 L HA 0.533 4.873 4.340 -0.000 0.000 0.270 258 L C -0.344 176.196 176.870 -0.551 0.000 0.972 258 L CA -0.588 54.057 54.840 -0.324 0.000 0.836 258 L CB 2.059 44.003 42.059 -0.191 0.000 1.255 258 L HN 0.631 nan 8.230 nan 0.000 0.404 259 S N 4.876 120.522 115.700 -0.089 0.000 2.410 259 S HA 0.622 5.092 4.470 -0.000 0.000 0.304 259 S C -0.505 174.141 174.600 0.076 0.000 1.095 259 S CA -0.450 57.827 58.200 0.128 0.000 1.089 259 S CB -0.030 63.436 63.200 0.444 0.000 0.968 259 S HN 0.460 nan 8.310 nan 0.000 0.480 260 I N 4.627 125.225 120.570 0.047 0.000 2.362 260 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 260 I C -0.574 175.576 176.117 0.054 0.000 0.994 260 I CA -0.864 60.454 61.300 0.029 0.000 1.158 260 I CB 1.709 39.715 38.000 0.010 0.000 1.315 260 I HN 0.522 nan 8.210 nan 0.000 0.451 261 N N 5.268 123.988 118.700 0.034 0.000 2.457 261 N HA 0.569 5.309 4.740 -0.000 0.000 0.250 261 N C -0.728 174.775 175.510 -0.012 0.000 0.982 261 N CA -0.239 52.830 53.050 0.032 0.000 0.941 261 N CB 1.734 40.237 38.487 0.027 0.000 1.120 261 N HN 0.698 nan 8.380 nan 0.000 0.505 262 A N 1.796 124.613 122.820 -0.005 0.000 2.331 262 A HA 0.490 4.810 4.320 -0.000 0.000 0.320 262 A C -0.423 177.017 177.584 -0.239 0.000 1.138 262 A CA -0.663 51.279 52.037 -0.159 0.000 0.790 262 A CB 0.787 19.729 19.000 -0.096 0.000 1.206 262 A HN 0.621 nan 8.150 nan 0.000 0.470 263 E N 2.123 122.079 120.200 -0.406 0.000 2.183 263 E HA 0.657 5.007 4.350 -0.000 0.000 0.271 263 E C -1.552 174.689 176.600 -0.599 0.000 0.919 263 E CA -0.372 55.848 56.400 -0.300 0.000 0.781 263 E CB 0.902 30.519 29.700 -0.137 0.000 1.140 263 E HN 0.501 nan 8.360 nan 0.000 0.402 264 F N 1.055 121.022 119.950 0.029 0.000 2.594 264 F HA 0.495 5.022 4.527 -0.000 0.000 0.335 264 F C 1.033 176.850 175.800 0.029 0.000 1.058 264 F CA -0.647 57.376 58.000 0.038 0.000 0.981 264 F CB 1.488 40.511 39.000 0.038 0.000 1.289 264 F HN 0.627 nan 8.300 nan 0.000 0.490 265 A N -0.059 122.891 122.820 0.216 0.000 2.208 265 A HA 0.114 4.434 4.320 -0.000 0.000 0.209 265 A C 0.259 177.908 177.584 0.108 0.000 1.161 265 A CA 0.541 52.651 52.037 0.120 0.000 0.782 265 A CB -0.624 18.433 19.000 0.094 0.000 0.816 265 A HN 0.709 nan 8.150 nan 0.000 0.477 266 Q N -1.386 118.495 119.800 0.136 0.000 2.553 266 Q HA 0.573 4.913 4.340 -0.000 0.000 0.293 266 Q C -3.269 172.776 176.000 0.076 0.000 1.038 266 Q CA -2.447 53.403 55.803 0.078 0.000 0.777 266 Q CB 1.132 29.896 28.738 0.042 0.000 1.487 266 Q HN -0.063 nan 8.270 nan 0.000 0.426 267 P HA 0.145 nan 4.420 nan 0.000 0.269 267 P C -1.311 175.975 177.300 -0.024 0.000 1.209 267 P CA -0.146 62.970 63.100 0.027 0.000 0.776 267 P CB 0.382 32.090 31.700 0.014 0.000 0.876 268 L N 2.410 123.605 121.223 -0.046 0.000 2.596 268 L HA 0.405 4.745 4.340 -0.000 0.000 0.265 268 L C -0.477 176.344 176.870 -0.081 0.000 0.962 268 L CA -0.302 54.453 54.840 -0.143 0.000 0.891 268 L CB 1.255 43.077 42.059 -0.395 0.000 1.248 268 L HN 0.408 nan 8.230 nan 0.000 0.410 269 S N 4.004 119.666 115.700 -0.064 0.000 2.654 269 S HA 0.689 5.159 4.470 -0.000 0.000 0.283 269 S C -2.119 172.462 174.600 -0.032 0.000 1.180 269 S CA -1.154 57.028 58.200 -0.030 0.000 1.021 269 S CB 1.297 64.484 63.200 -0.021 0.000 1.018 269 S HN 0.547 nan 8.310 nan 0.000 0.532 270 P HA -0.124 nan 4.420 nan 0.000 0.215 270 P C 1.010 178.305 177.300 -0.009 0.000 1.157 270 P CA 1.355 64.454 63.100 -0.001 0.000 0.874 270 P CB -0.015 31.692 31.700 0.012 0.000 0.790 271 E N -0.939 119.255 120.200 -0.011 0.000 2.085 271 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 271 E C 2.118 178.706 176.600 -0.021 0.000 0.994 271 E CA 1.025 57.418 56.400 -0.012 0.000 0.801 271 E CB -0.806 28.888 29.700 -0.010 0.000 0.743 271 E HN 0.089 nan 8.360 nan 0.000 0.453 272 R N 0.264 120.744 120.500 -0.033 0.000 2.073 272 R HA 0.115 4.455 4.340 -0.000 0.000 0.229 272 R C 2.060 178.328 176.300 -0.054 0.000 1.120 272 R CA 1.190 57.263 56.100 -0.046 0.000 0.967 272 R CB -0.427 29.834 30.300 -0.064 0.000 0.862 272 R HN 0.236 nan 8.270 nan 0.000 0.436 273 A N 1.110 123.893 122.820 -0.062 0.000 1.883 273 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 273 A C 2.259 179.829 177.584 -0.024 0.000 1.186 273 A CA 1.388 53.390 52.037 -0.059 0.000 0.624 273 A CB -0.462 18.506 19.000 -0.053 0.000 0.822 273 A HN 0.293 nan 8.150 nan 0.000 0.444 274 R N -0.606 119.887 120.500 -0.012 0.000 2.105 274 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 274 R C 2.336 178.633 176.300 -0.005 0.000 1.135 274 R CA 1.602 57.701 56.100 -0.002 0.000 0.967 274 R CB -0.289 30.012 30.300 0.002 0.000 0.861 274 R HN 0.857 nan 8.270 nan 0.000 0.442 275 E N 0.959 121.152 120.200 -0.012 0.000 2.152 275 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 275 E C 1.858 178.450 176.600 -0.012 0.000 0.983 275 E CA 0.779 57.173 56.400 -0.011 0.000 0.818 275 E CB 0.031 29.723 29.700 -0.014 0.000 0.758 275 E HN 0.307 nan 8.360 nan 0.000 0.467 276 L N 0.517 121.729 121.223 -0.019 0.000 2.109 276 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 276 L C 2.539 179.407 176.870 -0.003 0.000 1.086 276 L CA 0.620 55.450 54.840 -0.016 0.000 0.760 276 L CB -0.197 41.844 42.059 -0.030 0.000 0.910 276 L HN 0.192 nan 8.230 nan 0.000 0.437 277 L N -0.630 120.593 121.223 0.001 0.000 2.156 277 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 277 L C 2.130 179.007 176.870 0.012 0.000 1.095 277 L CA 0.763 55.610 54.840 0.012 0.000 0.770 277 L CB -0.448 41.622 42.059 0.018 0.000 0.914 277 L HN 0.236 nan 8.230 nan 0.000 0.439 278 D N 0.333 120.738 120.400 0.008 0.000 2.097 278 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 278 D C 2.178 178.483 176.300 0.009 0.000 0.989 278 D CA 1.461 55.466 54.000 0.009 0.000 0.827 278 D CB -0.178 40.626 40.800 0.006 0.000 0.966 278 D HN 0.180 nan 8.370 nan 0.000 0.456 279 G N 0.676 109.480 108.800 0.006 0.000 2.624 279 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 279 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 279 G C 0.744 175.651 174.900 0.011 0.000 1.169 279 G CA 1.291 46.395 45.100 0.008 0.000 0.771 279 G HN 0.584 nan 8.290 nan 0.000 0.598 280 A N 0.001 122.829 122.820 0.014 0.000 2.498 280 A HA 0.475 4.795 4.320 -0.000 0.000 0.239 280 A C 0.790 178.386 177.584 0.019 0.000 1.068 280 A CA 0.247 52.295 52.037 0.018 0.000 0.766 280 A CB -0.015 18.998 19.000 0.022 0.000 1.003 280 A HN 0.325 nan 8.150 nan 0.000 0.497 281 T N 1.614 116.181 114.554 0.020 0.000 2.908 281 T HA 0.404 4.754 4.350 -0.000 0.000 0.301 281 T C 1.468 176.182 174.700 0.022 0.000 1.019 281 T CA 1.300 63.412 62.100 0.020 0.000 1.152 281 T CB 0.366 69.246 68.868 0.021 0.000 0.966 281 T HN 2.061 nan 8.240 nan 0.000 0.540 282 G N 1.969 110.781 108.800 0.020 0.000 2.155 282 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.257 282 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.257 282 G C 0.050 174.964 174.900 0.022 0.000 0.983 282 G CA 0.107 45.220 45.100 0.021 0.000 0.676 282 G HN 0.819 nan 8.290 nan 0.000 0.528 283 V N -0.211 119.717 119.914 0.022 0.000 2.789 283 V HA 0.718 4.838 4.120 -0.000 0.000 0.311 283 V C -0.056 176.051 176.094 0.023 0.000 1.073 283 V CA -0.788 61.527 62.300 0.024 0.000 0.921 283 V CB 2.108 33.947 31.823 0.026 0.000 1.009 283 V HN 0.371 nan 8.190 nan 0.000 0.426 284 Q N 2.963 122.778 119.800 0.025 0.000 2.292 284 Q HA 0.488 4.828 4.340 -0.000 0.000 0.270 284 Q C -1.514 174.503 176.000 0.028 0.000 1.024 284 Q CA -0.617 55.201 55.803 0.024 0.000 0.768 284 Q CB 2.215 30.967 28.738 0.023 0.000 1.250 284 Q HN 0.736 nan 8.270 nan 0.000 0.447 285 L N 5.448 126.686 121.223 0.025 0.000 2.433 285 L HA 0.298 4.638 4.340 -0.000 0.000 0.275 285 L C -0.336 176.550 176.870 0.026 0.000 1.128 285 L CA -0.083 54.773 54.840 0.027 0.000 0.875 285 L CB 0.558 42.629 42.059 0.021 0.000 1.171 285 L HN 0.530 nan 8.230 nan 0.000 0.463 286 V N 1.168 121.102 119.914 0.032 0.000 3.102 286 V HA 0.465 4.585 4.120 -0.000 0.000 0.312 286 V C 0.329 176.438 176.094 0.025 0.000 1.135 286 V CA -0.810 61.506 62.300 0.027 0.000 1.022 286 V CB 1.883 33.724 31.823 0.030 0.000 1.056 286 V HN 0.558 nan 8.190 nan 0.000 0.436 287 D N 0.895 121.303 120.400 0.013 0.000 2.117 287 D HA 0.017 4.657 4.640 -0.000 0.000 0.198 287 D C 0.641 176.940 176.300 -0.003 0.000 0.982 287 D CA 1.816 55.819 54.000 0.005 0.000 0.828 287 D CB 0.205 41.002 40.800 -0.005 0.000 0.967 287 D HN 0.434 nan 8.370 nan 0.000 0.464 288 V N 2.270 122.180 119.914 -0.007 0.000 2.454 288 V HA 0.224 4.344 4.120 -0.000 0.000 0.267 288 V C -2.462 173.630 176.094 -0.003 0.000 0.993 288 V CA -1.408 60.870 62.300 -0.037 0.000 0.836 288 V CB 1.616 33.401 31.823 -0.064 0.000 1.055 288 V HN -0.099 nan 8.190 nan 0.000 0.452 289 P HA 0.372 nan 4.420 nan 0.000 0.268 289 P C -0.121 177.250 177.300 0.118 0.000 1.205 289 P CA 0.367 63.541 63.100 0.124 0.000 0.771 289 P CB 0.621 32.475 31.700 0.257 0.000 0.858 290 T N -1.008 113.603 114.554 0.096 0.000 2.923 290 T HA 0.427 4.777 4.350 -0.000 0.000 0.311 290 T C -2.387 172.365 174.700 0.087 0.000 1.183 290 T CA -1.976 60.173 62.100 0.081 0.000 1.020 290 T CB 1.937 70.824 68.868 0.031 0.000 1.165 290 T HN 0.062 nan 8.240 nan 0.000 0.482 291 P HA 0.017 nan 4.420 nan 0.000 0.218 291 P C 1.650 178.991 177.300 0.069 0.000 1.149 291 P CA 0.608 63.758 63.100 0.084 0.000 0.817 291 P CB 0.096 31.856 31.700 0.101 0.000 0.785 292 L N -0.609 120.653 121.223 0.065 0.000 2.083 292 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 292 L C 2.669 179.566 176.870 0.044 0.000 1.083 292 L CA 1.555 56.430 54.840 0.058 0.000 0.752 292 L CB -0.996 41.096 42.059 0.054 0.000 0.899 292 L HN -0.033 nan 8.230 nan 0.000 0.433 293 A N -0.364 122.481 122.820 0.041 0.000 1.970 293 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 293 A C 2.467 180.071 177.584 0.033 0.000 1.170 293 A CA 1.234 53.291 52.037 0.033 0.000 0.645 293 A CB -0.415 18.604 19.000 0.032 0.000 0.816 293 A HN 0.360 nan 8.150 nan 0.000 0.447 294 A N 0.033 122.877 122.820 0.040 0.000 1.968 294 A HA 0.464 4.784 4.320 -0.000 0.000 0.217 294 A C 1.555 179.154 177.584 0.025 0.000 1.169 294 A CA 0.854 52.911 52.037 0.033 0.000 0.638 294 A CB -0.886 18.137 19.000 0.037 0.000 0.812 294 A HN 1.052 nan 8.150 nan 0.000 0.446 295 A N -0.648 122.190 122.820 0.030 0.000 2.515 295 A HA 0.446 4.766 4.320 -0.000 0.000 0.263 295 A C 1.484 179.079 177.584 0.018 0.000 1.096 295 A CA 0.637 52.689 52.037 0.025 0.000 0.769 295 A CB -0.925 18.100 19.000 0.041 0.000 1.040 295 A HN 1.979 nan 8.150 nan 0.000 0.505 296 G N 0.863 109.670 108.800 0.011 0.000 2.195 296 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.224 296 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.224 296 G C 0.422 175.328 174.900 0.010 0.000 0.990 296 G CA 0.494 45.599 45.100 0.009 0.000 0.639 296 G HN 2.239 nan 8.290 nan 0.000 0.514 297 V N -3.084 116.837 119.914 0.012 0.000 3.204 297 V HA 0.910 5.030 4.120 -0.000 0.000 0.316 297 V C 0.720 176.821 176.094 0.012 0.000 1.160 297 V CA 0.148 62.456 62.300 0.013 0.000 1.044 297 V CB 1.791 33.623 31.823 0.015 0.000 1.136 297 V HN -0.112 nan 8.190 nan 0.000 0.455 298 D N -0.492 119.916 120.400 0.014 0.000 2.338 298 D HA 0.156 4.796 4.640 -0.000 0.000 0.208 298 D C 0.344 176.653 176.300 0.015 0.000 0.997 298 D CA 0.625 54.634 54.000 0.014 0.000 0.880 298 D CB 0.199 41.009 40.800 0.016 0.000 0.980 298 D HN 0.766 nan 8.370 nan 0.000 0.509 299 E N 0.428 120.638 120.200 0.017 0.000 2.373 299 E HA 0.267 4.617 4.350 -0.000 0.000 0.263 299 E C -0.197 176.415 176.600 0.020 0.000 1.073 299 E CA -0.095 56.317 56.400 0.019 0.000 0.894 299 E CB 0.740 30.452 29.700 0.020 0.000 1.008 299 E HN -0.250 nan 8.360 nan 0.000 0.420 300 S N 1.920 117.632 115.700 0.021 0.000 2.488 300 S HA 0.139 4.609 4.470 -0.000 0.000 0.278 300 S C -0.417 174.200 174.600 0.028 0.000 1.259 300 S CA -0.561 57.652 58.200 0.022 0.000 1.061 300 S CB 0.054 63.266 63.200 0.020 0.000 0.910 300 S HN 0.196 nan 8.310 nan 0.000 0.491 301 L N 4.360 125.603 121.223 0.033 0.000 2.292 301 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 301 L C 0.099 177.003 176.870 0.058 0.000 1.065 301 L CA 0.021 54.889 54.840 0.047 0.000 0.806 301 L CB 1.111 43.204 42.059 0.057 0.000 1.175 301 L HN 0.436 nan 8.230 nan 0.000 0.431 302 V N 2.903 122.855 119.914 0.062 0.000 2.925 302 V HA 1.024 5.144 4.120 -0.000 0.000 0.311 302 V C -0.178 175.966 176.094 0.083 0.000 1.104 302 V CA 0.415 62.760 62.300 0.075 0.000 0.954 302 V CB 1.796 33.651 31.823 0.054 0.000 1.022 302 V HN 0.887 nan 8.190 nan 0.000 0.427 303 G N 3.735 112.602 108.800 0.111 0.000 2.348 303 G HA2 0.414 4.374 3.960 -0.000 0.000 0.296 303 G HA3 0.414 4.374 3.960 -0.000 0.000 0.296 303 G C -0.745 174.218 174.900 0.105 0.000 1.258 303 G CA -0.444 44.708 45.100 0.086 0.000 0.868 303 G HN 0.947 nan 8.290 nan 0.000 0.488 304 R N -0.764 119.773 120.500 0.061 0.000 3.322 304 R HA -0.159 4.181 4.340 -0.000 0.000 0.253 304 R C 0.116 176.457 176.300 0.069 0.000 0.987 304 R CA 0.689 56.817 56.100 0.046 0.000 0.666 304 R CB -2.223 28.093 30.300 0.027 0.000 1.072 304 R HN 0.554 nan 8.270 nan 0.000 0.447 305 I N 1.761 122.367 120.570 0.059 0.000 2.337 305 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 305 I C 0.920 177.066 176.117 0.048 0.000 1.046 305 I CA 0.056 61.393 61.300 0.062 0.000 1.324 305 I CB 0.568 38.598 38.000 0.049 0.000 1.409 305 I HN -0.024 nan 8.210 nan 0.000 0.494 306 R N 4.556 125.089 120.500 0.056 0.000 2.892 306 R HA 0.539 4.879 4.340 -0.000 0.000 0.265 306 R C -0.345 175.986 176.300 0.053 0.000 1.025 306 R CA -1.055 55.072 56.100 0.045 0.000 0.982 306 R CB 1.610 31.935 30.300 0.041 0.000 1.185 306 R HN 0.478 nan 8.270 nan 0.000 0.484 307 R N 0.997 121.523 120.500 0.044 0.000 2.590 307 R HA -0.022 4.318 4.340 -0.000 0.000 0.274 307 R C -0.745 175.586 176.300 0.052 0.000 1.061 307 R CA 0.116 56.245 56.100 0.049 0.000 1.081 307 R CB 0.468 30.789 30.300 0.036 0.000 0.984 307 R HN 0.515 nan 8.270 nan 0.000 0.448 308 D N 5.797 126.233 120.400 0.060 0.000 2.454 308 D HA 0.192 4.832 4.640 -0.000 0.000 0.225 308 D C -1.737 174.588 176.300 0.043 0.000 1.081 308 D CA -2.501 51.530 54.000 0.051 0.000 0.864 308 D CB 1.615 42.449 40.800 0.056 0.000 1.040 308 D HN 0.377 nan 8.370 nan 0.000 0.517 309 P HA 0.038 nan 4.420 nan 0.000 0.239 309 P C 1.131 178.446 177.300 0.025 0.000 1.184 309 P CA 0.260 63.377 63.100 0.028 0.000 0.760 309 P CB 0.244 31.957 31.700 0.023 0.000 0.884 310 G N -0.162 108.653 108.800 0.025 0.000 2.813 310 G HA2 0.065 4.025 3.960 -0.000 0.000 0.209 310 G HA3 0.065 4.025 3.960 -0.000 0.000 0.209 310 G C 0.393 175.305 174.900 0.020 0.000 1.150 310 G CA 0.088 45.200 45.100 0.020 0.000 0.785 310 G HN 0.192 nan 8.290 nan 0.000 0.535 311 V N 2.054 121.985 119.914 0.028 0.000 2.370 311 V HA 0.294 4.414 4.120 -0.000 0.000 0.283 311 V C -2.051 174.063 176.094 0.034 0.000 1.023 311 V CA -1.904 60.414 62.300 0.031 0.000 0.857 311 V CB 1.802 33.651 31.823 0.042 0.000 0.985 311 V HN -0.015 nan 8.190 nan 0.000 0.443 312 P HA 0.145 nan 4.420 nan 0.000 0.267 312 P C 0.005 177.325 177.300 0.033 0.000 1.200 312 P CA 0.300 63.416 63.100 0.026 0.000 0.772 312 P CB 0.228 31.941 31.700 0.021 0.000 0.855 313 D N 1.101 121.518 120.400 0.029 0.000 3.041 313 D HA -0.158 4.482 4.640 -0.000 0.000 0.220 313 D C 0.896 177.217 176.300 0.034 0.000 1.157 313 D CA 1.630 55.647 54.000 0.028 0.000 0.876 313 D CB -1.815 39.002 40.800 0.027 0.000 1.107 313 D HN 0.841 nan 8.370 nan 0.000 0.422 314 G N 0.245 109.069 108.800 0.040 0.000 2.160 314 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.251 314 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.251 314 G C 0.881 175.822 174.900 0.069 0.000 1.008 314 G CA 0.607 45.734 45.100 0.045 0.000 0.724 314 G HN 0.515 nan 8.290 nan 0.000 0.514 315 R N -0.012 120.541 120.500 0.089 0.000 2.310 315 R HA 0.288 4.628 4.340 -0.000 0.000 0.202 315 R C 1.400 177.840 176.300 0.233 0.000 0.933 315 R CA 0.600 56.793 56.100 0.154 0.000 1.054 315 R CB 0.489 30.868 30.300 0.130 0.000 0.985 315 R HN 0.416 nan 8.270 nan 0.000 0.489 316 G N 0.657 109.556 108.800 0.166 0.000 2.461 316 G HA2 0.586 4.546 3.960 -0.000 0.000 0.323 316 G HA3 0.586 4.546 3.960 -0.000 0.000 0.323 316 G C -0.848 174.152 174.900 0.166 0.000 1.229 316 G CA -0.561 44.639 45.100 0.166 0.000 0.941 316 G HN -0.049 nan 8.290 nan 0.000 0.477 317 L N 0.854 122.206 121.223 0.214 0.000 2.319 317 L HA 0.823 5.163 4.340 -0.000 0.000 0.267 317 L C 0.352 177.297 176.870 0.125 0.000 1.011 317 L CA -1.156 53.783 54.840 0.165 0.000 0.818 317 L CB 2.334 44.521 42.059 0.213 0.000 1.316 317 L HN 0.604 nan 8.230 nan 0.000 0.432 318 A N 2.688 125.570 122.820 0.104 0.000 2.331 318 A HA 0.901 5.221 4.320 -0.000 0.000 0.320 318 A C -0.871 176.781 177.584 0.113 0.000 1.138 318 A CA -0.439 51.659 52.037 0.101 0.000 0.790 318 A CB 1.163 20.215 19.000 0.087 0.000 1.206 318 A HN 0.682 nan 8.150 nan 0.000 0.470 319 L N -0.888 120.412 121.223 0.129 0.000 2.568 319 L HA 0.942 5.282 4.340 -0.000 0.000 0.257 319 L C -1.374 175.610 176.870 0.190 0.000 1.024 319 L CA -0.870 54.056 54.840 0.145 0.000 0.854 319 L CB 1.904 44.032 42.059 0.116 0.000 1.460 319 L HN 0.561 nan 8.230 nan 0.000 0.409 320 F N 1.083 121.046 119.950 0.022 0.000 2.556 320 F HA 0.840 5.367 4.527 -0.000 0.000 0.314 320 F C -1.157 174.648 175.800 0.009 0.000 1.106 320 F CA -0.496 57.508 58.000 0.006 0.000 0.911 320 F CB 2.229 41.212 39.000 -0.028 0.000 1.190 320 F HN 0.319 nan 8.300 nan 0.000 0.448 321 V N 3.809 123.466 119.914 -0.429 0.000 2.735 321 V HA 0.626 4.746 4.120 -0.000 0.000 0.310 321 V C -0.900 175.051 176.094 -0.239 0.000 1.061 321 V CA -0.632 61.554 62.300 -0.190 0.000 0.913 321 V CB 2.132 33.878 31.823 -0.128 0.000 1.005 321 V HN 0.819 nan 8.190 nan 0.000 0.428 322 S N 1.724 117.406 115.700 -0.031 0.000 2.542 322 S HA 0.936 5.406 4.470 -0.000 0.000 0.293 322 S C -0.029 174.584 174.600 0.021 0.000 1.089 322 S CA -0.524 57.681 58.200 0.010 0.000 0.961 322 S CB 2.053 65.305 63.200 0.087 0.000 1.062 322 S HN 1.228 nan 8.310 nan 0.000 0.483 323 G N 0.557 109.372 108.800 0.025 0.000 2.718 323 G HA2 0.475 4.435 3.960 -0.000 0.000 0.295 323 G HA3 0.475 4.435 3.960 -0.000 0.000 0.295 323 G C -1.924 172.972 174.900 -0.007 0.000 1.421 323 G CA -0.618 44.490 45.100 0.014 0.000 0.902 323 G HN 0.560 nan 8.290 nan 0.000 0.501 324 D N 0.063 120.452 120.400 -0.018 0.000 2.371 324 D HA 0.008 4.648 4.640 -0.000 0.000 0.256 324 D C 1.374 177.617 176.300 -0.094 0.000 1.193 324 D CA -0.239 53.734 54.000 -0.045 0.000 0.881 324 D CB 0.817 41.605 40.800 -0.019 0.000 1.143 324 D HN 0.491 nan 8.370 nan 0.000 0.473 325 N N 3.195 121.770 118.700 -0.209 0.000 2.494 325 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 325 N C 1.456 176.885 175.510 -0.135 0.000 1.076 325 N CA 0.525 53.407 53.050 -0.280 0.000 0.908 325 N CB 0.078 38.108 38.487 -0.762 0.000 0.967 325 N HN 0.377 nan 8.380 nan 0.000 0.449 326 L N -1.010 120.162 121.223 -0.085 0.000 2.408 326 L HA 0.233 4.573 4.340 -0.000 0.000 0.215 326 L C 2.225 179.082 176.870 -0.023 0.000 1.081 326 L CA 0.097 54.913 54.840 -0.040 0.000 0.840 326 L CB -0.017 42.028 42.059 -0.024 0.000 1.002 326 L HN 0.141 nan 8.230 nan 0.000 0.468 327 R N 0.283 120.769 120.500 -0.023 0.000 1.852 327 R HA 0.025 4.365 4.340 -0.000 0.000 0.161 327 R C 1.951 178.248 176.300 -0.005 0.000 1.756 327 R CA 0.104 56.199 56.100 -0.008 0.000 1.480 327 R CB -0.357 29.941 30.300 -0.003 0.000 0.995 327 R HN -0.194 nan 8.270 nan 0.000 0.490 328 K N 0.934 121.333 120.400 -0.002 0.000 2.113 328 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 328 K C 1.794 178.398 176.600 0.005 0.000 1.047 328 K CA 1.887 58.177 56.287 0.005 0.000 0.928 328 K CB -0.833 31.672 32.500 0.009 0.000 0.716 328 K HN 0.449 nan 8.250 nan 0.000 0.446 329 G N -1.660 107.136 108.800 -0.008 0.000 2.559 329 G HA2 0.071 4.031 3.960 -0.000 0.000 0.216 329 G HA3 0.071 4.031 3.960 -0.000 0.000 0.216 329 G C 0.903 175.807 174.900 0.007 0.000 1.126 329 G CA 0.923 46.022 45.100 -0.003 0.000 0.778 329 G HN 0.506 nan 8.290 nan 0.000 0.543 330 A N -0.515 122.306 122.820 0.002 0.000 1.677 330 A HA 0.710 5.030 4.320 -0.000 0.000 0.149 330 A C 2.187 179.777 177.584 0.009 0.000 1.624 330 A CA 1.201 53.244 52.037 0.010 0.000 1.596 330 A CB -0.967 18.036 19.000 0.006 0.000 1.396 330 A HN 0.659 nan 8.150 nan 0.000 1.088 331 A N -0.370 122.451 122.820 0.002 0.000 1.877 331 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 331 A C 2.086 179.670 177.584 -0.001 0.000 1.186 331 A CA 2.001 54.037 52.037 -0.002 0.000 0.620 331 A CB -0.757 18.240 19.000 -0.005 0.000 0.822 331 A HN 0.992 nan 8.150 nan 0.000 0.443 332 L N 1.011 122.236 121.223 0.004 0.000 2.017 332 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 332 L C 2.124 178.999 176.870 0.008 0.000 1.073 332 L CA 2.462 57.307 54.840 0.008 0.000 0.745 332 L CB -0.957 41.109 42.059 0.011 0.000 0.894 332 L HN 0.593 nan 8.230 nan 0.000 0.432 333 N N -1.495 117.212 118.700 0.011 0.000 2.069 333 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 333 N C 1.670 177.189 175.510 0.015 0.000 1.031 333 N CA 1.963 55.023 53.050 0.017 0.000 0.852 333 N CB -0.001 38.502 38.487 0.027 0.000 1.018 333 N HN 0.418 nan 8.380 nan 0.000 0.423 334 T N 1.317 115.878 114.554 0.011 0.000 2.699 334 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 334 T C 1.967 176.654 174.700 -0.023 0.000 1.036 334 T CA 0.997 63.099 62.100 0.004 0.000 1.147 334 T CB -0.046 68.823 68.868 0.003 0.000 0.862 334 T HN 0.241 nan 8.240 nan 0.000 0.446 335 I N 0.363 120.912 120.570 -0.035 0.000 2.333 335 I HA -0.131 4.039 4.170 -0.000 0.000 0.246 335 I C 2.700 178.816 176.117 -0.001 0.000 1.106 335 I CA 1.082 62.343 61.300 -0.065 0.000 1.411 335 I CB -0.338 37.626 38.000 -0.060 0.000 1.082 335 I HN 0.265 nan 8.210 nan 0.000 0.420 336 Q N 0.638 120.440 119.800 0.003 0.000 2.135 336 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 336 Q C 2.287 178.242 176.000 -0.075 0.000 0.981 336 Q CA 1.575 57.369 55.803 -0.016 0.000 0.856 336 Q CB -0.070 28.655 28.738 -0.021 0.000 0.902 336 Q HN 0.545 nan 8.270 nan 0.000 0.425 337 I N 0.082 120.623 120.570 -0.047 0.000 2.286 337 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 337 I C 2.341 178.441 176.117 -0.028 0.000 1.104 337 I CA 0.789 62.055 61.300 -0.057 0.000 1.397 337 I CB -0.341 37.712 38.000 0.089 0.000 1.072 337 I HN 0.166 nan 8.210 nan 0.000 0.417 338 A N 0.564 123.405 122.820 0.034 0.000 1.933 338 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 338 A C 2.169 179.895 177.584 0.237 0.000 1.175 338 A CA 1.715 53.825 52.037 0.122 0.000 0.628 338 A CB -0.565 18.434 19.000 -0.002 0.000 0.814 338 A HN 0.443 nan 8.150 nan 0.000 0.444 339 E N -0.308 120.019 120.200 0.211 0.000 2.110 339 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 339 E C 1.857 178.446 176.600 -0.019 0.000 0.988 339 E CA 1.189 57.690 56.400 0.168 0.000 0.804 339 E CB -0.250 29.516 29.700 0.110 0.000 0.745 339 E HN 0.633 nan 8.360 nan 0.000 0.458 340 L N 0.475 121.572 121.223 -0.209 0.000 2.179 340 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 340 L C 2.238 179.002 176.870 -0.177 0.000 1.096 340 L CA 0.462 55.047 54.840 -0.425 0.000 0.779 340 L CB -0.142 41.201 42.059 -1.193 0.000 0.922 340 L HN 0.146 nan 8.230 nan 0.000 0.443 341 L N -0.305 120.920 121.223 0.003 0.000 2.353 341 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 341 L C 1.825 178.792 176.870 0.161 0.000 1.133 341 L CA 1.626 56.608 54.840 0.237 0.000 0.798 341 L CB -0.524 41.676 42.059 0.236 0.000 0.922 341 L HN 0.480 nan 8.230 nan 0.000 0.445 342 T N -5.873 108.738 114.554 0.094 0.000 3.275 342 T HA 0.309 4.659 4.350 -0.000 0.000 0.298 342 T C 1.052 175.757 174.700 0.007 0.000 0.988 342 T CA 0.268 62.404 62.100 0.060 0.000 0.936 342 T CB 0.545 69.450 68.868 0.061 0.000 1.159 342 T HN 0.097 nan 8.240 nan 0.000 0.519 343 A N 1.026 123.851 122.820 0.009 0.000 2.258 343 A HA 0.406 4.726 4.320 -0.000 0.000 0.206 343 A C 0.657 178.253 177.584 0.020 0.000 1.222 343 A CA 0.318 52.353 52.037 -0.003 0.000 0.822 343 A CB -0.361 18.635 19.000 -0.006 0.000 0.804 343 A HN 0.637 nan 8.150 nan 0.000 0.483 344 D N 0.000 120.423 120.400 0.038 0.000 6.856 344 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 344 D CA 0.000 54.041 54.000 0.069 0.000 0.868 344 D CB 0.000 40.874 40.800 0.123 0.000 0.688 344 D HN 0.000 nan 8.370 nan 0.000 0.683