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 2gvd_1_C DATA FIRST_RESID 39 DATA SEQUENCE ATHRLLLLGA GESGKSTIVK QMRILHVXXX XXXXXXXXXX XXXXXXXXXK DATA SEQUENCE ATKVQDIKNN LKEAIETIVA AMSNLVPPVE LANPENQFRV DYILSVMNVP DATA SEQUENCE DFDFPPEFYE HAKALWEDEG VRACYERSNE YQLIDCAQYF LDKIDVIKQD DATA SEQUENCE DYVPSDQDLL RCRVLTSGIF ETKFQVDKVN FHMFDVGGQR DERRKWIQCF DATA SEQUENCE NDVTAIIFVV ASSSYNMVIR EDNQTNRLQE ALNLFKSIWN NRWLRTISVI DATA SEQUENCE LFLNKQDLLA EKVLAGKSKI EDYFPEFARY TTPEDATPEP GEDPRVTRAK DATA SEQUENCE YFIRDEFLRI STASGDGRHY CYPHFTCAVD TENIRRVFND CRDI 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.298 177.584 -0.476 0.000 1.274 39 A CA 0.000 51.855 52.037 -0.304 0.000 0.836 39 A CB 0.000 18.860 19.000 -0.234 0.000 0.831 40 T N 2.696 116.988 114.554 -0.437 0.000 2.791 40 T HA 0.562 4.916 4.350 0.006 0.000 0.288 40 T C -0.460 173.991 174.700 -0.415 0.000 0.999 40 T CA -0.262 61.590 62.100 -0.413 0.000 0.952 40 T CB 0.485 69.264 68.868 -0.149 0.000 0.938 40 T HN 0.537 nan 8.240 nan 0.000 0.444 41 H N 2.251 121.119 119.070 -0.336 0.000 2.483 41 H HA 0.477 5.037 4.556 0.007 0.000 0.338 41 H C 0.269 175.571 175.328 -0.043 0.000 1.152 41 H CA -0.654 55.240 56.048 -0.257 0.000 1.264 41 H CB 1.244 30.705 29.762 -0.502 0.000 1.510 41 H HN 0.330 nan 8.280 nan 0.000 0.530 42 R N 2.377 123.013 120.500 0.226 0.000 2.320 42 R HA 0.357 4.701 4.340 0.006 0.000 0.319 42 R C -0.595 175.916 176.300 0.351 0.000 0.969 42 R CA -0.545 55.766 56.100 0.351 0.000 0.857 42 R CB 0.965 31.497 30.300 0.387 0.000 1.160 42 R HN 0.366 nan 8.270 nan 0.000 0.491 43 L N 4.317 125.770 121.223 0.383 0.000 2.289 43 L HA 0.478 4.822 4.340 0.006 0.000 0.285 43 L C -0.534 176.603 176.870 0.445 0.000 1.049 43 L CA -0.986 54.069 54.840 0.358 0.000 0.804 43 L CB 1.203 43.494 42.059 0.387 0.000 1.195 43 L HN 0.281 nan 8.230 nan 0.000 0.428 44 L N 4.221 125.625 121.223 0.301 0.000 2.333 44 L HA 0.510 4.854 4.340 0.006 0.000 0.280 44 L C -0.940 175.997 176.870 0.112 0.000 1.004 44 L CA -0.327 54.653 54.840 0.233 0.000 0.820 44 L CB 1.515 43.605 42.059 0.053 0.000 1.247 44 L HN 0.346 nan 8.230 nan 0.000 0.416 45 L N 6.326 127.606 121.223 0.095 0.000 2.257 45 L HA 0.513 4.857 4.340 0.006 0.000 0.290 45 L C -0.348 176.440 176.870 -0.136 0.000 1.044 45 L CA 0.362 55.219 54.840 0.028 0.000 0.810 45 L CB 0.948 43.048 42.059 0.069 0.000 1.193 45 L HN 0.529 nan 8.230 nan 0.000 0.425 46 L N 2.369 123.499 121.223 -0.155 0.000 2.286 46 L HA 1.039 5.383 4.340 0.006 0.000 0.265 46 L C 0.337 177.038 176.870 -0.281 0.000 1.012 46 L CA -0.821 53.817 54.840 -0.336 0.000 0.818 46 L CB 2.102 44.022 42.059 -0.231 0.000 1.337 46 L HN 0.670 nan 8.230 nan 0.000 0.438 47 G N -0.179 108.499 108.800 -0.204 0.000 2.345 47 G HA2 0.410 4.374 3.960 0.006 0.000 0.310 47 G HA3 0.410 4.374 3.960 0.006 0.000 0.310 47 G C -1.274 173.671 174.900 0.075 0.000 1.476 47 G CA -0.250 44.600 45.100 -0.416 0.000 0.978 47 G HN 0.821 nan 8.290 nan 0.000 0.656 48 A N -0.387 122.467 122.820 0.058 0.000 2.325 48 A HA 0.765 5.089 4.320 0.006 0.000 0.260 48 A C 1.400 179.059 177.584 0.125 0.000 1.133 48 A CA 0.793 52.929 52.037 0.166 0.000 0.801 48 A CB -0.225 18.868 19.000 0.155 0.000 1.092 48 A HN 2.357 nan 8.150 nan 0.000 0.504 49 G N -1.596 107.279 108.800 0.125 0.000 2.441 49 G HA2 0.423 4.387 3.960 0.006 0.000 0.243 49 G HA3 0.423 4.387 3.960 0.006 0.000 0.243 49 G C 0.088 175.026 174.900 0.064 0.000 1.281 49 G CA 0.453 45.613 45.100 0.100 0.000 0.854 49 G HN 0.926 nan 8.290 nan 0.000 0.560 50 E N -0.081 120.149 120.200 0.050 0.000 2.722 50 E HA -0.314 4.040 4.350 0.006 0.000 0.265 50 E C 1.823 178.427 176.600 0.007 0.000 1.081 50 E CA 0.695 57.110 56.400 0.025 0.000 0.781 50 E CB -1.430 28.287 29.700 0.028 0.000 1.372 50 E HN 0.668 nan 8.360 nan 0.000 0.423 51 S N -0.855 114.846 115.700 0.001 0.000 2.453 51 S HA 0.114 4.588 4.470 0.006 0.000 0.231 51 S C 1.543 176.117 174.600 -0.043 0.000 1.005 51 S CA 0.722 58.904 58.200 -0.030 0.000 0.949 51 S CB 0.649 63.804 63.200 -0.076 0.000 0.774 51 S HN 0.986 nan 8.310 nan 0.000 0.510 52 G N 0.885 109.662 108.800 -0.039 0.000 2.186 52 G HA2 -0.144 3.820 3.960 0.006 0.000 0.130 52 G HA3 -0.144 3.820 3.960 0.006 0.000 0.130 52 G C 0.436 175.303 174.900 -0.056 0.000 1.031 52 G CA 0.116 45.182 45.100 -0.056 0.000 0.697 52 G HN 0.441 nan 8.290 nan 0.000 0.494 53 K N 0.310 120.689 120.400 -0.036 0.000 1.975 53 K HA 0.062 4.386 4.320 0.006 0.000 0.210 53 K C 2.582 179.157 176.600 -0.042 0.000 1.041 53 K CA 1.412 57.685 56.287 -0.023 0.000 0.942 53 K CB -0.330 32.170 32.500 -0.001 0.000 0.729 53 K HN 0.191 nan 8.250 nan 0.000 0.439 54 S N 0.876 116.549 115.700 -0.044 0.000 2.420 54 S HA -0.146 4.328 4.470 0.006 0.000 0.237 54 S C 1.879 176.418 174.600 -0.102 0.000 1.023 54 S CA 1.717 59.873 58.200 -0.073 0.000 0.991 54 S CB -0.430 62.721 63.200 -0.080 0.000 0.792 54 S HN 0.359 nan 8.310 nan 0.000 0.488 55 T N 2.054 116.546 114.554 -0.103 0.000 2.821 55 T HA 0.108 4.462 4.350 0.006 0.000 0.267 55 T C 1.675 176.273 174.700 -0.170 0.000 1.046 55 T CA 0.767 62.787 62.100 -0.133 0.000 1.139 55 T CB -0.227 68.563 68.868 -0.131 0.000 0.871 55 T HN 0.354 nan 8.240 nan 0.000 0.454 56 I N 0.878 121.349 120.570 -0.165 0.000 2.353 56 I HA -0.114 4.060 4.170 0.006 0.000 0.248 56 I C 2.361 178.326 176.117 -0.253 0.000 1.119 56 I CA 0.825 61.995 61.300 -0.217 0.000 1.417 56 I CB -0.257 37.645 38.000 -0.163 0.000 1.078 56 I HN 0.101 nan 8.210 nan 0.000 0.421 57 V N 0.981 120.780 119.914 -0.193 0.000 2.407 57 V HA -0.272 3.852 4.120 0.006 0.000 0.248 57 V C 2.355 178.291 176.094 -0.264 0.000 1.055 57 V CA 1.699 63.868 62.300 -0.219 0.000 1.049 57 V CB -0.745 31.003 31.823 -0.126 0.000 0.662 57 V HN 0.395 nan 8.190 nan 0.000 0.455 58 K N -0.363 119.908 120.400 -0.216 0.000 2.063 58 K HA -0.207 4.116 4.320 0.006 0.000 0.208 58 K C 2.359 178.803 176.600 -0.259 0.000 1.048 58 K CA 1.386 57.549 56.287 -0.206 0.000 0.928 58 K CB -0.253 32.148 32.500 -0.166 0.000 0.713 58 K HN 0.420 nan 8.250 nan 0.000 0.442 59 Q N 0.166 119.789 119.800 -0.295 0.000 2.061 59 Q HA -0.109 4.234 4.340 0.006 0.000 0.204 59 Q C 2.093 177.815 176.000 -0.464 0.000 0.984 59 Q CA 1.255 56.851 55.803 -0.344 0.000 0.846 59 Q CB -0.204 28.324 28.738 -0.351 0.000 0.902 59 Q HN 0.361 nan 8.270 nan 0.000 0.421 60 M N -0.091 119.168 119.600 -0.568 0.000 2.267 60 M HA -0.136 4.348 4.480 0.006 0.000 0.263 60 M C 1.946 177.865 176.300 -0.634 0.000 1.063 60 M CA 1.267 56.096 55.300 -0.785 0.000 1.090 60 M CB -0.767 31.183 32.600 -1.083 0.000 1.392 60 M HN 0.172 nan 8.290 nan 0.000 0.422 61 R N 0.134 120.374 120.500 -0.434 0.000 2.210 61 R HA 0.116 4.459 4.340 0.006 0.000 0.203 61 R C 1.822 177.985 176.300 -0.227 0.000 1.010 61 R CA 0.351 56.284 56.100 -0.278 0.000 1.008 61 R CB 0.230 30.410 30.300 -0.199 0.000 0.923 61 R HN 0.309 nan 8.270 nan 0.000 0.469 62 I N 0.294 120.705 120.570 -0.266 0.000 3.030 62 I HA -0.118 4.056 4.170 0.006 0.000 0.270 62 I C 1.623 177.591 176.117 -0.249 0.000 1.211 62 I CA 0.508 61.678 61.300 -0.217 0.000 1.479 62 I CB 0.223 38.101 38.000 -0.203 0.000 1.105 62 I HN 0.181 nan 8.210 nan 0.000 0.447 63 L N -0.333 120.657 121.223 -0.389 0.000 2.262 63 L HA 0.030 4.373 4.340 0.006 0.000 0.197 63 L C 1.606 178.220 176.870 -0.427 0.000 1.073 63 L CA 0.656 55.198 54.840 -0.496 0.000 0.800 63 L CB -0.338 41.224 42.059 -0.828 0.000 0.987 63 L HN 0.295 nan 8.230 nan 0.000 0.470 64 H N -0.657 118.336 119.070 -0.128 0.000 2.507 64 H HA 0.450 5.009 4.556 0.006 0.000 0.294 64 H C -0.254 175.066 175.328 -0.012 0.000 1.064 64 H CA 0.152 56.183 56.048 -0.029 0.000 1.138 64 H CB 0.345 30.153 29.762 0.077 0.000 1.515 64 H HN 0.026 nan 8.280 nan 0.000 0.547 89 A N 1.864 124.683 122.820 -0.002 0.000 1.985 89 A HA -0.241 4.083 4.320 0.006 0.000 0.223 89 A C 1.862 179.460 177.584 0.022 0.000 1.189 89 A CA 2.920 54.966 52.037 0.015 0.000 0.658 89 A CB -0.954 18.054 19.000 0.013 0.000 0.820 89 A HN 0.833 nan 8.150 nan 0.000 0.464 90 T N -1.654 112.910 114.554 0.017 0.000 2.851 90 T HA -0.061 4.293 4.350 0.006 0.000 0.262 90 T C 1.917 176.631 174.700 0.022 0.000 1.043 90 T CA 1.693 63.805 62.100 0.021 0.000 1.140 90 T CB -0.213 68.665 68.868 0.017 0.000 0.872 90 T HN 0.573 nan 8.240 nan 0.000 0.446 91 K N 0.395 120.806 120.400 0.018 0.000 2.243 91 K HA 0.087 4.411 4.320 0.006 0.000 0.201 91 K C 2.204 178.825 176.600 0.034 0.000 1.051 91 K CA 0.583 56.883 56.287 0.022 0.000 0.970 91 K CB -0.070 32.441 32.500 0.018 0.000 0.755 91 K HN 0.208 nan 8.250 nan 0.000 0.465 92 V N 1.789 121.732 119.914 0.048 0.000 2.282 92 V HA -0.327 3.797 4.120 0.006 0.000 0.249 92 V C 2.498 178.600 176.094 0.013 0.000 1.057 92 V CA 2.081 64.434 62.300 0.089 0.000 1.032 92 V CB -0.570 31.324 31.823 0.118 0.000 0.645 92 V HN 0.345 nan 8.190 nan 0.000 0.447 93 Q N 0.667 120.476 119.800 0.014 0.000 2.062 93 Q HA -0.260 4.084 4.340 0.006 0.000 0.209 93 Q C 1.896 177.885 176.000 -0.017 0.000 0.996 93 Q CA 2.533 58.342 55.803 0.010 0.000 0.859 93 Q CB -0.642 28.129 28.738 0.054 0.000 0.920 93 Q HN 0.682 nan 8.270 nan 0.000 0.415 94 D N -0.232 120.167 120.400 -0.002 0.000 2.104 94 D HA -0.176 4.468 4.640 0.006 0.000 0.194 94 D C 2.042 178.293 176.300 -0.082 0.000 0.994 94 D CA 1.658 55.654 54.000 -0.008 0.000 0.830 94 D CB -0.264 40.543 40.800 0.013 0.000 0.959 94 D HN 0.391 nan 8.370 nan 0.000 0.452 95 I N 1.169 121.663 120.570 -0.127 0.000 2.151 95 I HA -0.310 3.864 4.170 0.006 0.000 0.243 95 I C 2.437 178.239 176.117 -0.524 0.000 1.080 95 I CA 1.365 62.446 61.300 -0.366 0.000 1.339 95 I CB -0.243 37.616 38.000 -0.234 0.000 1.039 95 I HN -0.021 nan 8.210 nan 0.000 0.409 96 K N 0.638 120.789 120.400 -0.415 0.000 2.057 96 K HA -0.175 4.149 4.320 0.006 0.000 0.207 96 K C 1.820 178.242 176.600 -0.295 0.000 1.049 96 K CA 1.788 57.735 56.287 -0.567 0.000 0.931 96 K CB -0.379 31.469 32.500 -1.087 0.000 0.714 96 K HN 0.451 nan 8.250 nan 0.000 0.440 97 N N 0.802 119.452 118.700 -0.083 0.000 2.104 97 N HA -0.160 4.583 4.740 0.006 0.000 0.190 97 N C 1.537 177.076 175.510 0.049 0.000 1.024 97 N CA 1.233 54.354 53.050 0.118 0.000 0.853 97 N CB -0.135 38.410 38.487 0.098 0.000 1.008 97 N HN 0.175 nan 8.380 nan 0.000 0.424 98 N N 0.698 119.374 118.700 -0.039 0.000 2.166 98 N HA -0.110 4.634 4.740 0.006 0.000 0.186 98 N C 1.562 177.094 175.510 0.036 0.000 1.019 98 N CA 0.509 53.569 53.050 0.018 0.000 0.856 98 N CB -0.234 38.284 38.487 0.052 0.000 0.993 98 N HN 0.144 nan 8.380 nan 0.000 0.426 99 L N 1.267 122.443 121.223 -0.078 0.000 2.056 99 L HA -0.075 4.269 4.340 0.006 0.000 0.207 99 L C 2.019 178.995 176.870 0.175 0.000 1.078 99 L CA 1.763 56.611 54.840 0.014 0.000 0.749 99 L CB -0.544 41.476 42.059 -0.065 0.000 0.901 99 L HN 0.078 nan 8.230 nan 0.000 0.433 100 K N -0.314 120.256 120.400 0.283 0.000 1.984 100 K HA -0.178 4.146 4.320 0.006 0.000 0.209 100 K C 1.825 178.522 176.600 0.162 0.000 1.046 100 K CA 1.735 58.246 56.287 0.373 0.000 0.934 100 K CB -0.239 32.371 32.500 0.183 0.000 0.717 100 K HN 0.393 nan 8.250 nan 0.000 0.438 101 E N -0.155 120.099 120.200 0.090 0.000 2.501 101 E HA -0.164 4.189 4.350 0.006 0.000 0.203 101 E C 1.310 177.955 176.600 0.077 0.000 1.072 101 E CA 0.463 56.895 56.400 0.053 0.000 0.885 101 E CB 0.116 29.844 29.700 0.047 0.000 0.813 101 E HN 0.406 nan 8.360 nan 0.000 0.556 102 A N 0.961 123.836 122.820 0.091 0.000 1.896 102 A HA -0.021 4.303 4.320 0.006 0.000 0.213 102 A C 2.031 179.649 177.584 0.058 0.000 1.306 102 A CA 0.137 52.219 52.037 0.076 0.000 0.626 102 A CB -0.424 18.605 19.000 0.048 0.000 0.994 102 A HN 0.200 nan 8.150 nan 0.000 0.475 103 I N 1.585 122.177 120.570 0.036 0.000 2.151 103 I HA -0.319 3.855 4.170 0.006 0.000 0.243 103 I C 2.422 178.581 176.117 0.070 0.000 1.080 103 I CA 2.634 63.954 61.300 0.033 0.000 1.339 103 I CB -0.506 37.507 38.000 0.022 0.000 1.039 103 I HN 0.647 nan 8.210 nan 0.000 0.409 104 E N -1.234 119.013 120.200 0.078 0.000 2.209 104 E HA -0.231 4.122 4.350 0.006 0.000 0.196 104 E C 1.844 178.450 176.600 0.010 0.000 0.993 104 E CA 1.804 58.224 56.400 0.034 0.000 0.819 104 E CB -0.893 28.804 29.700 -0.005 0.000 0.745 104 E HN 0.489 nan 8.360 nan 0.000 0.477 105 T N 0.888 115.465 114.554 0.037 0.000 2.812 105 T HA -0.038 4.316 4.350 0.006 0.000 0.264 105 T C 1.773 176.449 174.700 -0.040 0.000 1.042 105 T CA 1.032 63.150 62.100 0.029 0.000 1.140 105 T CB -0.113 68.837 68.868 0.136 0.000 0.870 105 T HN 0.064 nan 8.240 nan 0.000 0.445 106 I N 1.870 122.483 120.570 0.071 0.000 2.133 106 I HA -0.162 4.012 4.170 0.006 0.000 0.238 106 I C 2.682 178.785 176.117 -0.024 0.000 1.074 106 I CA 0.929 62.283 61.300 0.090 0.000 1.342 106 I CB -1.037 37.117 38.000 0.256 0.000 1.053 106 I HN 0.146 nan 8.210 nan 0.000 0.404 107 V N -0.258 119.669 119.914 0.021 0.000 2.252 107 V HA -0.304 3.820 4.120 0.006 0.000 0.249 107 V C 2.488 178.550 176.094 -0.054 0.000 1.056 107 V CA 1.889 64.192 62.300 0.005 0.000 1.022 107 V CB -1.958 29.881 31.823 0.027 0.000 0.641 107 V HN 0.372 nan 8.190 nan 0.000 0.445 108 A N 0.513 123.284 122.820 -0.081 0.000 2.125 108 A HA 0.257 4.581 4.320 0.006 0.000 0.219 108 A C 2.157 179.643 177.584 -0.164 0.000 1.156 108 A CA 1.771 53.746 52.037 -0.104 0.000 0.671 108 A CB -0.798 18.145 19.000 -0.094 0.000 0.794 108 A HN 1.197 nan 8.150 nan 0.000 0.459 109 A N -1.414 121.237 122.820 -0.281 0.000 2.415 109 A HA 0.502 4.826 4.320 0.006 0.000 0.248 109 A C 1.643 179.097 177.584 -0.217 0.000 1.299 109 A CA 0.109 51.901 52.037 -0.410 0.000 0.899 109 A CB -0.369 17.919 19.000 -1.187 0.000 0.997 109 A HN 0.491 nan 8.150 nan 0.000 0.506 110 M N -0.522 119.012 119.600 -0.110 0.000 2.429 110 M HA -0.050 4.434 4.480 0.006 0.000 0.265 110 M C 2.314 178.598 176.300 -0.026 0.000 1.120 110 M CA 1.560 56.838 55.300 -0.037 0.000 1.173 110 M CB -0.083 32.510 32.600 -0.011 0.000 1.343 110 M HN 0.530 nan 8.290 nan 0.000 0.464 111 S N 0.142 115.820 115.700 -0.037 0.000 2.461 111 S HA 0.002 4.476 4.470 0.006 0.000 0.228 111 S C 1.277 175.863 174.600 -0.023 0.000 1.005 111 S CA 1.030 59.214 58.200 -0.027 0.000 0.942 111 S CB -0.527 62.655 63.200 -0.030 0.000 0.776 111 S HN 0.381 nan 8.310 nan 0.000 0.514 112 N N 1.150 119.830 118.700 -0.034 0.000 2.368 112 N HA 0.293 5.037 4.740 0.006 0.000 0.176 112 N C 0.354 175.865 175.510 0.001 0.000 1.021 112 N CA 0.174 53.211 53.050 -0.022 0.000 0.888 112 N CB -0.381 38.084 38.487 -0.037 0.000 0.995 112 N HN 0.367 nan 8.380 nan 0.000 0.437 113 L N 0.755 121.983 121.223 0.008 0.000 2.492 113 L HA 0.076 4.420 4.340 0.006 0.000 0.280 113 L C -0.228 176.661 176.870 0.033 0.000 1.240 113 L CA 0.037 54.902 54.840 0.043 0.000 0.831 113 L CB 0.447 42.547 42.059 0.068 0.000 1.100 113 L HN -0.118 nan 8.230 nan 0.000 0.505 114 V N 2.277 122.215 119.914 0.040 0.000 2.447 114 V HA 0.302 4.426 4.120 0.006 0.000 0.292 114 V C -1.716 174.397 176.094 0.032 0.000 1.021 114 V CA -1.247 61.070 62.300 0.029 0.000 0.850 114 V CB 1.343 33.181 31.823 0.024 0.000 1.005 114 V HN 0.718 nan 8.190 nan 0.000 0.426 115 P HA 0.351 nan 4.420 nan 0.000 0.272 115 P C -2.735 174.581 177.300 0.025 0.000 1.223 115 P CA -1.250 61.863 63.100 0.023 0.000 0.784 115 P CB 0.534 32.246 31.700 0.020 0.000 0.923 116 P HA 0.050 nan 4.420 nan 0.000 0.275 116 P C -0.394 176.916 177.300 0.017 0.000 1.227 116 P CA -0.057 63.052 63.100 0.014 0.000 0.781 116 P CB 0.702 32.405 31.700 0.005 0.000 0.906 117 V N 3.369 123.295 119.914 0.022 0.000 2.465 117 V HA 0.221 4.345 4.120 0.006 0.000 0.279 117 V C 0.745 176.847 176.094 0.014 0.000 1.045 117 V CA -0.151 62.165 62.300 0.026 0.000 0.938 117 V CB 0.715 32.566 31.823 0.046 0.000 0.986 117 V HN 0.611 nan 8.190 nan 0.000 0.467 118 E N 3.287 123.493 120.200 0.010 0.000 2.202 118 E HA 0.541 4.895 4.350 0.006 0.000 0.272 118 E C -1.056 175.545 176.600 0.002 0.000 0.951 118 E CA -0.906 55.494 56.400 0.000 0.000 0.813 118 E CB 1.511 31.208 29.700 -0.004 0.000 1.151 118 E HN 0.475 nan 8.360 nan 0.000 0.398 119 L N 2.450 123.670 121.223 -0.006 0.000 2.482 119 L HA 0.118 4.461 4.340 0.006 0.000 0.273 119 L C 1.146 178.012 176.870 -0.006 0.000 1.228 119 L CA 0.782 55.619 54.840 -0.004 0.000 0.827 119 L CB 0.450 42.502 42.059 -0.012 0.000 1.099 119 L HN 0.788 nan 8.230 nan 0.000 0.494 120 A N 0.884 123.701 122.820 -0.005 0.000 2.095 120 A HA 0.157 4.481 4.320 0.006 0.000 0.212 120 A C 0.504 178.085 177.584 -0.005 0.000 1.162 120 A CA 0.355 52.388 52.037 -0.006 0.000 0.753 120 A CB -0.186 18.808 19.000 -0.010 0.000 0.840 120 A HN 0.729 nan 8.150 nan 0.000 0.468 121 N N 0.031 118.729 118.700 -0.003 0.000 2.623 121 N HA 0.258 5.002 4.740 0.006 0.000 0.256 121 N C -2.623 172.884 175.510 -0.005 0.000 1.045 121 N CA -1.183 51.869 53.050 0.003 0.000 0.863 121 N CB 1.541 40.037 38.487 0.014 0.000 1.182 121 N HN -0.101 nan 8.380 nan 0.000 0.523 122 P HA -0.171 nan 4.420 nan 0.000 0.219 122 P C 0.789 178.041 177.300 -0.081 0.000 1.144 122 P CA 1.371 64.437 63.100 -0.057 0.000 0.806 122 P CB 0.577 32.251 31.700 -0.043 0.000 0.771 123 E N -0.638 119.569 120.200 0.011 0.000 2.058 123 E HA -0.175 4.179 4.350 0.006 0.000 0.194 123 E C 1.740 178.409 176.600 0.115 0.000 0.997 123 E CA 1.085 57.554 56.400 0.115 0.000 0.801 123 E CB -1.039 28.745 29.700 0.141 0.000 0.746 123 E HN 0.297 nan 8.360 nan 0.000 0.450 124 N N 0.788 119.527 118.700 0.065 0.000 2.513 124 N HA -0.201 4.543 4.740 0.006 0.000 0.187 124 N C 1.629 177.143 175.510 0.007 0.000 1.056 124 N CA 0.904 53.999 53.050 0.074 0.000 0.907 124 N CB -0.128 38.393 38.487 0.057 0.000 0.954 124 N HN 0.162 nan 8.380 nan 0.000 0.445 125 Q N 0.546 120.259 119.800 -0.146 0.000 2.217 125 Q HA -0.123 4.221 4.340 0.006 0.000 0.209 125 Q C 1.325 177.180 176.000 -0.241 0.000 0.988 125 Q CA 1.501 57.150 55.803 -0.258 0.000 0.878 125 Q CB -0.357 28.116 28.738 -0.441 0.000 0.909 125 Q HN 0.327 nan 8.270 nan 0.000 0.424 126 F N -0.359 119.606 119.950 0.026 0.000 2.163 126 F HA 0.015 4.546 4.527 0.006 0.000 0.297 126 F C 2.212 178.021 175.800 0.016 0.000 1.094 126 F CA 1.259 59.271 58.000 0.020 0.000 1.290 126 F CB -0.373 38.638 39.000 0.017 0.000 1.017 126 F HN 0.055 nan 8.300 nan 0.000 0.483 127 R N 0.021 120.645 120.500 0.206 0.000 2.120 127 R HA -0.091 4.253 4.340 0.006 0.000 0.234 127 R C 2.088 178.465 176.300 0.129 0.000 1.123 127 R CA 1.271 57.444 56.100 0.121 0.000 0.975 127 R CB -0.834 29.571 30.300 0.175 0.000 0.866 127 R HN 0.178 nan 8.270 nan 0.000 0.446 128 V N 1.670 121.637 119.914 0.087 0.000 2.407 128 V HA -0.229 3.895 4.120 0.006 0.000 0.248 128 V C 1.602 177.723 176.094 0.045 0.000 1.055 128 V CA 1.856 64.189 62.300 0.053 0.000 1.049 128 V CB -0.410 31.417 31.823 0.008 0.000 0.662 128 V HN 0.285 nan 8.190 nan 0.000 0.455 129 D N -0.976 119.458 120.400 0.058 0.000 2.144 129 D HA -0.184 4.460 4.640 0.006 0.000 0.200 129 D C 1.961 178.295 176.300 0.057 0.000 0.978 129 D CA 1.430 55.461 54.000 0.052 0.000 0.833 129 D CB -0.211 40.641 40.800 0.087 0.000 0.961 129 D HN 0.556 nan 8.370 nan 0.000 0.470 130 Y N 2.089 122.369 120.300 -0.033 0.000 2.097 130 Y HA -0.222 4.331 4.550 0.006 0.000 0.282 130 Y C 2.199 178.084 175.900 -0.025 0.000 1.152 130 Y CA 1.274 59.335 58.100 -0.065 0.000 1.136 130 Y CB -0.327 37.998 38.460 -0.226 0.000 0.975 130 Y HN -0.157 nan 8.280 nan 0.000 0.498 131 I N 0.406 120.965 120.570 -0.019 0.000 2.264 131 I HA -0.298 3.876 4.170 0.006 0.000 0.248 131 I C 2.186 178.209 176.117 -0.156 0.000 1.111 131 I CA 1.488 62.749 61.300 -0.065 0.000 1.382 131 I CB -1.419 36.634 38.000 0.088 0.000 1.060 131 I HN 0.366 nan 8.210 nan 0.000 0.418 132 L N 0.454 121.612 121.223 -0.109 0.000 2.599 132 L HA -0.036 4.308 4.340 0.006 0.000 0.230 132 L C 2.338 179.124 176.870 -0.140 0.000 1.141 132 L CA 0.605 55.380 54.840 -0.109 0.000 0.877 132 L CB -0.365 41.656 42.059 -0.062 0.000 1.009 132 L HN 0.292 nan 8.230 nan 0.000 0.447 133 S N -0.801 114.784 115.700 -0.193 0.000 2.483 133 S HA -0.023 4.451 4.470 0.006 0.000 0.221 133 S C 1.314 175.764 174.600 -0.250 0.000 1.030 133 S CA 0.422 58.512 58.200 -0.182 0.000 0.925 133 S CB 0.079 63.191 63.200 -0.146 0.000 0.795 133 S HN 0.215 nan 8.310 nan 0.000 0.511 134 V N -1.061 118.616 119.914 -0.396 0.000 3.177 134 V HA 0.466 4.590 4.120 0.006 0.000 0.342 134 V C 1.433 177.187 176.094 -0.566 0.000 1.379 134 V CA 0.010 62.011 62.300 -0.497 0.000 1.191 134 V CB -0.426 30.979 31.823 -0.698 0.000 1.167 134 V HN 0.458 nan 8.190 nan 0.000 0.471 135 M N 1.262 120.640 119.600 -0.371 0.000 2.549 135 M HA 0.129 4.613 4.480 0.006 0.000 0.260 135 M C 0.440 176.582 176.300 -0.263 0.000 1.076 135 M CA 1.264 56.383 55.300 -0.302 0.000 1.090 135 M CB 0.121 32.609 32.600 -0.187 0.000 1.418 135 M HN 0.534 nan 8.290 nan 0.000 0.486 136 N N 0.514 119.065 118.700 -0.248 0.000 2.588 136 N HA 0.181 4.925 4.740 0.006 0.000 0.298 136 N C -1.315 174.092 175.510 -0.172 0.000 1.718 136 N CA -0.069 52.872 53.050 -0.181 0.000 0.888 136 N CB 1.235 39.650 38.487 -0.120 0.000 1.389 136 N HN 0.026 nan 8.380 nan 0.000 0.491 137 V N 1.970 121.742 119.914 -0.236 0.000 2.488 137 V HA 0.160 4.284 4.120 0.006 0.000 0.277 137 V C -0.935 175.097 176.094 -0.103 0.000 1.046 137 V CA -0.950 61.262 62.300 -0.147 0.000 0.986 137 V CB 1.312 33.071 31.823 -0.106 0.000 0.989 137 V HN 0.072 nan 8.190 nan 0.000 0.475 138 P HA -0.132 nan 4.420 nan 0.000 0.211 138 P C -0.028 177.256 177.300 -0.027 0.000 1.181 138 P CA 1.300 64.377 63.100 -0.038 0.000 0.929 138 P CB 0.135 31.820 31.700 -0.025 0.000 0.789 139 D N -1.827 118.563 120.400 -0.016 0.000 2.456 139 D HA 0.198 4.841 4.640 0.006 0.000 0.287 139 D C -0.798 175.486 176.300 -0.027 0.000 1.186 139 D CA -0.488 53.506 54.000 -0.010 0.000 0.916 139 D CB -0.712 40.085 40.800 -0.005 0.000 1.029 139 D HN -0.078 nan 8.370 nan 0.000 0.498 140 F N 1.961 121.730 119.950 -0.302 0.000 2.557 140 F HA 0.010 4.541 4.527 0.006 0.000 0.384 140 F C 1.247 176.777 175.800 -0.449 0.000 1.057 140 F CA -0.049 57.646 58.000 -0.509 0.000 1.169 140 F CB 0.664 39.111 39.000 -0.922 0.000 1.070 140 F HN 0.252 nan 8.300 nan 0.000 0.554 141 D N 5.926 125.973 120.400 -0.588 0.000 2.378 141 D HA -0.132 4.512 4.640 0.006 0.000 0.227 141 D C 0.444 176.560 176.300 -0.307 0.000 1.012 141 D CA 0.674 54.476 54.000 -0.331 0.000 0.905 141 D CB -0.208 40.453 40.800 -0.232 0.000 0.895 141 D HN 0.548 nan 8.370 nan 0.000 0.532 142 F N -0.003 119.443 119.950 -0.840 0.000 2.797 142 F HA -0.193 4.338 4.527 0.007 0.000 0.273 142 F C -1.717 173.937 175.800 -0.243 0.000 1.020 142 F CA -0.542 57.110 58.000 -0.579 0.000 0.961 142 F CB -1.736 37.172 39.000 -0.153 0.000 1.020 142 F HN 0.063 nan 8.300 nan 0.000 0.840 143 P HA 0.075 nan 4.420 nan 0.000 0.272 143 P C -1.988 175.434 177.300 0.204 0.000 1.230 143 P CA -1.102 62.014 63.100 0.026 0.000 0.788 143 P CB 0.729 32.414 31.700 -0.026 0.000 0.949 144 P HA -0.204 nan 4.420 nan 0.000 0.218 144 P C 1.182 178.593 177.300 0.185 0.000 1.146 144 P CA 1.612 64.858 63.100 0.242 0.000 0.820 144 P CB 0.029 31.793 31.700 0.107 0.000 0.778 145 E N -1.234 119.030 120.200 0.107 0.000 2.017 145 E HA -0.190 4.164 4.350 0.006 0.000 0.193 145 E C 1.692 178.332 176.600 0.067 0.000 0.997 145 E CA 0.952 57.329 56.400 -0.038 0.000 0.804 145 E CB -1.405 28.315 29.700 0.033 0.000 0.757 145 E HN 0.145 nan 8.360 nan 0.000 0.448 146 F N 0.802 120.874 119.950 0.202 0.000 2.048 146 F HA -0.378 4.153 4.527 0.007 0.000 0.296 146 F C 1.918 177.782 175.800 0.107 0.000 1.109 146 F CA 1.775 59.955 58.000 0.299 0.000 1.214 146 F CB -0.811 38.315 39.000 0.211 0.000 0.963 146 F HN 0.072 nan 8.300 nan 0.000 0.491 147 Y N 0.720 121.047 120.300 0.046 0.000 2.128 147 Y HA -0.223 4.331 4.550 0.006 0.000 0.284 147 Y C 2.549 178.353 175.900 -0.160 0.000 1.154 147 Y CA 1.892 59.911 58.100 -0.135 0.000 1.149 147 Y CB -1.121 37.325 38.460 -0.023 0.000 0.976 147 Y HN 0.252 nan 8.280 nan 0.000 0.505 148 E N -0.940 119.248 120.200 -0.020 0.000 2.031 148 E HA -0.218 4.136 4.350 0.006 0.000 0.193 148 E C 2.025 178.539 176.600 -0.143 0.000 0.994 148 E CA 1.403 57.724 56.400 -0.132 0.000 0.800 148 E CB -0.362 29.178 29.700 -0.267 0.000 0.752 148 E HN 0.595 nan 8.360 nan 0.000 0.447 149 H N 0.583 119.627 119.070 -0.042 0.000 2.319 149 H HA -0.077 4.482 4.556 0.006 0.000 0.299 149 H C 2.227 177.533 175.328 -0.037 0.000 1.092 149 H CA 1.396 57.430 56.048 -0.024 0.000 1.302 149 H CB -0.590 29.176 29.762 0.008 0.000 1.373 149 H HN 0.216 nan 8.280 nan 0.000 0.497 150 A N 1.512 124.293 122.820 -0.064 0.000 1.849 150 A HA -0.258 4.065 4.320 0.006 0.000 0.217 150 A C 2.437 180.018 177.584 -0.005 0.000 1.202 150 A CA 2.227 54.155 52.037 -0.181 0.000 0.629 150 A CB -0.640 18.007 19.000 -0.587 0.000 0.834 150 A HN 0.395 nan 8.150 nan 0.000 0.447 151 K N -0.519 119.885 120.400 0.007 0.000 2.063 151 K HA -0.141 4.183 4.320 0.006 0.000 0.208 151 K C 2.166 178.836 176.600 0.118 0.000 1.048 151 K CA 1.360 57.708 56.287 0.101 0.000 0.928 151 K CB -0.380 32.160 32.500 0.065 0.000 0.713 151 K HN 0.397 nan 8.250 nan 0.000 0.442 152 A N 1.301 124.166 122.820 0.074 0.000 1.917 152 A HA -0.186 4.138 4.320 0.006 0.000 0.219 152 A C 2.122 179.763 177.584 0.094 0.000 1.182 152 A CA 1.596 53.677 52.037 0.074 0.000 0.633 152 A CB -0.641 18.408 19.000 0.081 0.000 0.819 152 A HN 0.341 nan 8.150 nan 0.000 0.448 153 L N -2.270 119.028 121.223 0.125 0.000 2.044 153 L HA -0.167 4.177 4.340 0.006 0.000 0.205 153 L C 2.597 179.581 176.870 0.190 0.000 1.075 153 L CA 1.343 56.266 54.840 0.139 0.000 0.747 153 L CB -0.530 41.615 42.059 0.144 0.000 0.903 153 L HN 0.778 nan 8.230 nan 0.000 0.435 154 W N 1.587 122.878 121.300 -0.016 0.000 2.364 154 W HA -0.212 4.452 4.660 0.005 0.000 0.281 154 W C 1.844 178.349 176.519 -0.023 0.000 1.219 154 W CA 1.293 58.619 57.345 -0.032 0.000 1.220 154 W CB 0.171 29.598 29.460 -0.054 0.000 1.127 154 W HN 0.280 nan 8.180 nan 0.000 0.556 155 E N -0.288 119.894 120.200 -0.031 0.000 2.285 155 E HA -0.132 4.222 4.350 0.006 0.000 0.194 155 E C 0.668 177.188 176.600 -0.132 0.000 0.997 155 E CA 0.193 56.503 56.400 -0.149 0.000 0.845 155 E CB -0.296 29.374 29.700 -0.050 0.000 0.782 155 E HN 0.044 nan 8.360 nan 0.000 0.491 156 D N 1.932 122.295 120.400 -0.062 0.000 2.363 156 D HA -0.090 4.554 4.640 0.006 0.000 0.263 156 D C 0.837 177.091 176.300 -0.076 0.000 1.258 156 D CA 0.287 54.263 54.000 -0.041 0.000 0.907 156 D CB 0.866 41.672 40.800 0.010 0.000 1.107 156 D HN 0.120 nan 8.370 nan 0.000 0.495 157 E N 2.731 122.883 120.200 -0.080 0.000 2.208 157 E HA -0.237 4.117 4.350 0.006 0.000 0.202 157 E C 1.662 178.238 176.600 -0.040 0.000 1.014 157 E CA 1.561 57.913 56.400 -0.080 0.000 0.819 157 E CB -0.091 29.576 29.700 -0.055 0.000 0.735 157 E HN 0.715 nan 8.360 nan 0.000 0.469 158 G N 0.332 109.123 108.800 -0.015 0.000 2.421 158 G HA2 -0.238 3.726 3.960 0.006 0.000 0.216 158 G HA3 -0.238 3.726 3.960 0.006 0.000 0.216 158 G C 1.650 176.575 174.900 0.041 0.000 1.171 158 G CA 0.949 46.057 45.100 0.012 0.000 0.775 158 G HN 0.245 nan 8.290 nan 0.000 0.543 159 V N 0.790 120.733 119.914 0.048 0.000 2.287 159 V HA -0.228 3.896 4.120 0.006 0.000 0.248 159 V C 2.937 179.128 176.094 0.162 0.000 1.053 159 V CA 2.221 64.591 62.300 0.117 0.000 1.027 159 V CB -0.526 31.390 31.823 0.154 0.000 0.646 159 V HN 0.318 nan 8.190 nan 0.000 0.447 160 R N 0.073 120.589 120.500 0.026 0.000 2.096 160 R HA -0.102 4.242 4.340 0.006 0.000 0.235 160 R C 2.431 178.822 176.300 0.152 0.000 1.127 160 R CA 1.386 57.496 56.100 0.018 0.000 0.968 160 R CB -0.639 29.514 30.300 -0.245 0.000 0.861 160 R HN 0.536 nan 8.270 nan 0.000 0.440 161 A N 0.287 123.157 122.820 0.083 0.000 2.024 161 A HA -0.227 4.096 4.320 0.006 0.000 0.220 161 A C 2.274 179.936 177.584 0.129 0.000 1.164 161 A CA 1.584 53.671 52.037 0.083 0.000 0.643 161 A CB -0.808 18.222 19.000 0.050 0.000 0.806 161 A HN 0.557 nan 8.150 nan 0.000 0.451 162 C N -2.211 117.196 119.300 0.179 0.000 2.495 162 C HA 0.106 4.570 4.460 0.006 0.000 0.275 162 C C 2.297 177.500 174.990 0.355 0.000 1.392 162 C CA 0.712 59.869 59.018 0.232 0.000 1.766 162 C CB -1.384 26.476 27.740 0.200 0.000 1.933 162 C HN 0.701 nan 8.230 nan 0.000 0.519 163 Y N 2.089 122.530 120.300 0.234 0.000 2.220 163 Y HA -0.001 4.553 4.550 0.006 0.000 0.291 163 Y C 2.213 178.206 175.900 0.154 0.000 1.129 163 Y CA 1.835 60.097 58.100 0.269 0.000 1.161 163 Y CB -0.453 38.230 38.460 0.371 0.000 0.997 163 Y HN 0.273 nan 8.280 nan 0.000 0.522 164 E N 0.632 120.831 120.200 -0.002 0.000 2.331 164 E HA -0.163 4.190 4.350 0.006 0.000 0.199 164 E C 1.207 177.727 176.600 -0.134 0.000 1.008 164 E CA 0.995 57.311 56.400 -0.141 0.000 0.843 164 E CB -0.230 29.459 29.700 -0.019 0.000 0.761 164 E HN 0.559 nan 8.360 nan 0.000 0.507 165 R N 0.556 121.029 120.500 -0.045 0.000 2.609 165 R HA 0.110 4.454 4.340 0.006 0.000 0.326 165 R C 1.529 177.723 176.300 -0.177 0.000 1.090 165 R CA 0.194 56.274 56.100 -0.033 0.000 1.072 165 R CB 0.237 30.593 30.300 0.093 0.000 1.330 165 R HN 0.034 nan 8.270 nan 0.000 0.572 166 S N 0.802 116.282 115.700 -0.366 0.000 2.584 166 S HA -0.134 4.339 4.470 0.006 0.000 0.240 166 S C 1.486 175.648 174.600 -0.729 0.000 0.975 166 S CA 0.910 58.621 58.200 -0.816 0.000 0.949 166 S CB -0.248 62.682 63.200 -0.450 0.000 0.761 166 S HN 0.435 nan 8.310 nan 0.000 0.536 167 N N 1.430 119.881 118.700 -0.415 0.000 2.422 167 N HA -0.042 4.701 4.740 0.006 0.000 0.181 167 N C 0.826 176.228 175.510 -0.180 0.000 1.080 167 N CA 0.449 53.336 53.050 -0.272 0.000 0.893 167 N CB -0.340 38.019 38.487 -0.213 0.000 0.973 167 N HN 0.596 nan 8.380 nan 0.000 0.456 168 E N -0.326 119.771 120.200 -0.173 0.000 2.465 168 E HA 0.044 4.398 4.350 0.006 0.000 0.191 168 E C -0.773 175.908 176.600 0.134 0.000 1.053 168 E CA -0.077 56.335 56.400 0.020 0.000 0.869 168 E CB -0.074 29.694 29.700 0.115 0.000 0.977 168 E HN 0.597 nan 8.360 nan 0.000 0.483 169 Y N -2.829 117.487 120.300 0.027 0.000 2.573 169 Y HA 0.255 4.809 4.550 0.007 0.000 0.328 169 Y C -1.119 174.802 175.900 0.034 0.000 1.170 169 Y CA -1.665 56.454 58.100 0.032 0.000 1.078 169 Y CB 0.427 38.909 38.460 0.037 0.000 1.341 169 Y HN -0.326 nan 8.280 nan 0.000 0.459 170 Q N 3.217 123.132 119.800 0.192 0.000 2.239 170 Q HA 0.308 4.651 4.340 0.006 0.000 0.286 170 Q C -1.235 174.871 176.000 0.176 0.000 1.102 170 Q CA 0.395 56.270 55.803 0.120 0.000 0.936 170 Q CB 0.979 29.784 28.738 0.113 0.000 1.127 170 Q HN 0.721 nan 8.270 nan 0.000 0.380 171 L N 4.081 125.346 121.223 0.071 0.000 2.505 171 L HA 0.412 4.756 4.340 0.006 0.000 0.266 171 L C -0.348 176.566 176.870 0.073 0.000 0.954 171 L CA -0.722 54.188 54.840 0.117 0.000 0.852 171 L CB 1.441 43.569 42.059 0.115 0.000 1.282 171 L HN 0.622 nan 8.230 nan 0.000 0.403 172 I N 0.274 120.901 120.570 0.095 0.000 3.161 172 I HA 0.108 4.281 4.170 0.006 0.000 0.284 172 I C 0.080 176.242 176.117 0.074 0.000 1.252 172 I CA 0.048 61.395 61.300 0.078 0.000 1.374 172 I CB 0.429 38.487 38.000 0.096 0.000 1.359 172 I HN 0.615 nan 8.210 nan 0.000 0.606 173 D N 2.139 122.566 120.400 0.046 0.000 2.213 173 D HA -0.033 4.611 4.640 0.006 0.000 0.205 173 D C 1.915 178.231 176.300 0.026 0.000 0.961 173 D CA 1.296 55.315 54.000 0.031 0.000 0.853 173 D CB -0.044 40.749 40.800 -0.011 0.000 0.967 173 D HN 0.862 nan 8.370 nan 0.000 0.496 174 C N 0.597 119.904 119.300 0.012 0.000 2.525 174 C HA 0.509 4.973 4.460 0.006 0.000 0.279 174 C C 2.477 177.494 174.990 0.045 0.000 1.437 174 C CA -0.350 58.637 59.018 -0.052 0.000 1.704 174 C CB -1.269 26.440 27.740 -0.052 0.000 1.672 174 C HN 0.132 nan 8.230 nan 0.000 0.582 175 A N 1.321 124.181 122.820 0.067 0.000 1.841 175 A HA -0.236 4.088 4.320 0.006 0.000 0.216 175 A C 2.302 179.769 177.584 -0.195 0.000 1.199 175 A CA 2.310 54.334 52.037 -0.021 0.000 0.621 175 A CB -1.054 17.971 19.000 0.041 0.000 0.835 175 A HN 0.611 nan 8.150 nan 0.000 0.445 176 Q N -1.370 118.363 119.800 -0.112 0.000 1.998 176 Q HA -0.265 4.079 4.340 0.006 0.000 0.209 176 Q C 1.881 177.846 176.000 -0.060 0.000 1.002 176 Q CA 2.717 58.460 55.803 -0.100 0.000 0.858 176 Q CB -0.790 28.053 28.738 0.175 0.000 0.932 176 Q HN 0.674 nan 8.270 nan 0.000 0.416 177 Y N -0.223 119.982 120.300 -0.158 0.000 1.977 177 Y HA -0.338 4.215 4.550 0.005 0.000 0.264 177 Y C 1.816 177.595 175.900 -0.201 0.000 1.167 177 Y CA 2.492 60.452 58.100 -0.232 0.000 1.102 177 Y CB -0.790 37.406 38.460 -0.440 0.000 0.948 177 Y HN 0.265 nan 8.280 nan 0.000 0.489 178 F N -0.312 119.637 119.950 -0.002 0.000 2.102 178 F HA -0.227 4.305 4.527 0.008 0.000 0.298 178 F C 2.405 178.057 175.800 -0.247 0.000 1.105 178 F CA 1.418 59.339 58.000 -0.131 0.000 1.239 178 F CB -1.251 37.737 39.000 -0.019 0.000 0.991 178 F HN 0.087 nan 8.300 nan 0.000 0.474 179 L N -0.286 120.820 121.223 -0.194 0.000 2.012 179 L HA -0.265 4.079 4.340 0.006 0.000 0.210 179 L C 2.104 178.812 176.870 -0.270 0.000 1.073 179 L CA 1.546 56.077 54.840 -0.514 0.000 0.748 179 L CB -0.787 40.400 42.059 -1.454 0.000 0.891 179 L HN 0.097 nan 8.230 nan 0.000 0.431 180 D N 0.651 120.992 120.400 -0.098 0.000 2.311 180 D HA -0.145 4.499 4.640 0.006 0.000 0.212 180 D C 0.956 177.262 176.300 0.010 0.000 0.972 180 D CA 1.143 55.212 54.000 0.115 0.000 0.887 180 D CB -0.025 40.828 40.800 0.089 0.000 0.915 180 D HN 0.523 nan 8.370 nan 0.000 0.497 181 K N 0.484 120.840 120.400 -0.073 0.000 3.163 181 K HA 0.197 4.521 4.320 0.006 0.000 0.186 181 K C 0.625 177.184 176.600 -0.069 0.000 1.111 181 K CA -0.339 55.901 56.287 -0.077 0.000 0.918 181 K CB 0.728 33.143 32.500 -0.142 0.000 1.059 181 K HN -0.178 nan 8.250 nan 0.000 0.558 182 I N 1.138 121.681 120.570 -0.045 0.000 2.353 182 I HA -0.177 3.997 4.170 0.006 0.000 0.248 182 I C 1.308 177.352 176.117 -0.121 0.000 1.119 182 I CA 0.979 62.252 61.300 -0.045 0.000 1.417 182 I CB -0.564 37.447 38.000 0.019 0.000 1.078 182 I HN 0.429 nan 8.210 nan 0.000 0.421 183 D N 0.926 121.272 120.400 -0.091 0.000 2.263 183 D HA -0.094 4.550 4.640 0.006 0.000 0.208 183 D C 2.305 178.522 176.300 -0.138 0.000 0.971 183 D CA 0.928 54.860 54.000 -0.113 0.000 0.867 183 D CB 0.363 41.127 40.800 -0.060 0.000 0.929 183 D HN 0.220 nan 8.370 nan 0.000 0.492 184 V N 0.912 120.752 119.914 -0.123 0.000 2.500 184 V HA -0.075 4.049 4.120 0.006 0.000 0.243 184 V C 2.414 178.379 176.094 -0.214 0.000 1.039 184 V CA 0.653 62.910 62.300 -0.072 0.000 1.053 184 V CB -0.047 31.789 31.823 0.022 0.000 0.695 184 V HN 0.131 nan 8.190 nan 0.000 0.463 185 I N 1.106 121.379 120.570 -0.495 0.000 2.761 185 I HA -0.147 4.027 4.170 0.006 0.000 0.261 185 I C 2.481 178.144 176.117 -0.757 0.000 1.198 185 I CA 1.034 61.727 61.300 -1.011 0.000 1.482 185 I CB -0.353 37.161 38.000 -0.810 0.000 1.100 185 I HN 0.423 nan 8.210 nan 0.000 0.445 186 K N 0.507 120.443 120.400 -0.773 0.000 2.211 186 K HA -0.068 4.256 4.320 0.006 0.000 0.203 186 K C 0.732 177.005 176.600 -0.546 0.000 1.050 186 K CA 0.454 56.038 56.287 -1.173 0.000 0.945 186 K CB -0.215 31.613 32.500 -1.121 0.000 0.732 186 K HN 0.199 nan 8.250 nan 0.000 0.451 187 Q N 1.715 121.333 119.800 -0.303 0.000 2.428 187 Q HA -0.054 4.290 4.340 0.006 0.000 0.276 187 Q C 0.406 176.371 176.000 -0.059 0.000 1.059 187 Q CA 0.593 56.322 55.803 -0.124 0.000 0.923 187 Q CB 0.503 29.223 28.738 -0.031 0.000 1.283 187 Q HN 0.299 nan 8.270 nan 0.000 0.447 188 D N 0.637 121.022 120.400 -0.024 0.000 2.348 188 D HA -0.088 4.556 4.640 0.006 0.000 0.211 188 D C 0.652 176.970 176.300 0.030 0.000 0.998 188 D CA 0.601 54.604 54.000 0.006 0.000 0.873 188 D CB 0.340 41.142 40.800 0.002 0.000 0.925 188 D HN 0.585 nan 8.370 nan 0.000 0.524 189 D N -0.467 119.953 120.400 0.033 0.000 2.363 189 D HA -0.129 4.515 4.640 0.006 0.000 0.214 189 D C 0.574 176.902 176.300 0.047 0.000 1.093 189 D CA -0.601 53.415 54.000 0.027 0.000 0.837 189 D CB -0.652 40.153 40.800 0.008 0.000 0.948 189 D HN 0.035 nan 8.370 nan 0.000 0.507 190 Y N 2.011 122.280 120.300 -0.052 0.000 2.944 190 Y HA 0.060 4.614 4.550 0.006 0.000 0.340 190 Y C -0.516 175.365 175.900 -0.032 0.000 1.275 190 Y CA 0.070 58.139 58.100 -0.051 0.000 1.590 190 Y CB 0.505 38.921 38.460 -0.073 0.000 1.218 190 Y HN -0.092 nan 8.280 nan 0.000 0.576 191 V N 10.042 129.579 119.914 -0.628 0.000 2.380 191 V HA 0.436 4.560 4.120 0.006 0.000 0.286 191 V C -2.471 173.199 176.094 -0.708 0.000 1.015 191 V CA -2.404 59.579 62.300 -0.528 0.000 0.834 191 V CB 1.035 32.712 31.823 -0.242 0.000 1.009 191 V HN 0.749 nan 8.190 nan 0.000 0.428 192 P HA 0.134 nan 4.420 nan 0.000 0.260 192 P C -0.135 177.068 177.300 -0.162 0.000 1.185 192 P CA 0.530 63.403 63.100 -0.379 0.000 0.763 192 P CB 0.292 31.901 31.700 -0.151 0.000 0.776 193 S N 1.661 117.323 115.700 -0.062 0.000 2.617 193 S HA 0.141 4.615 4.470 0.006 0.000 0.269 193 S C 0.855 175.455 174.600 0.000 0.000 1.292 193 S CA -0.454 57.734 58.200 -0.021 0.000 1.010 193 S CB 0.783 63.997 63.200 0.024 0.000 0.944 193 S HN 0.267 nan 8.310 nan 0.000 0.536 194 D N 0.810 121.195 120.400 -0.025 0.000 2.149 194 D HA -0.178 4.466 4.640 0.006 0.000 0.194 194 D C 1.861 178.133 176.300 -0.046 0.000 1.001 194 D CA 1.935 55.908 54.000 -0.045 0.000 0.849 194 D CB -0.264 40.500 40.800 -0.061 0.000 0.939 194 D HN 0.712 nan 8.370 nan 0.000 0.449 195 Q N 0.587 120.373 119.800 -0.023 0.000 2.119 195 Q HA -0.132 4.212 4.340 0.006 0.000 0.201 195 Q C 1.228 177.169 176.000 -0.099 0.000 0.972 195 Q CA 1.440 57.202 55.803 -0.067 0.000 0.847 195 Q CB -0.153 28.592 28.738 0.011 0.000 0.903 195 Q HN 0.242 nan 8.270 nan 0.000 0.433 196 D N -0.222 120.247 120.400 0.114 0.000 2.117 196 D HA -0.142 4.501 4.640 0.006 0.000 0.197 196 D C 1.777 178.183 176.300 0.175 0.000 0.987 196 D CA 1.216 55.388 54.000 0.286 0.000 0.829 196 D CB -0.038 41.023 40.800 0.436 0.000 0.961 196 D HN 0.346 nan 8.370 nan 0.000 0.460 197 L N 0.298 121.566 121.223 0.075 0.000 2.217 197 L HA -0.041 4.303 4.340 0.006 0.000 0.211 197 L C 2.456 179.305 176.870 -0.036 0.000 1.107 197 L CA 0.332 55.194 54.840 0.036 0.000 0.783 197 L CB -0.188 41.868 42.059 -0.005 0.000 0.919 197 L HN -0.001 nan 8.230 nan 0.000 0.442 198 L N -0.810 120.351 121.223 -0.104 0.000 2.270 198 L HA -0.025 4.319 4.340 0.006 0.000 0.210 198 L C 2.582 179.323 176.870 -0.215 0.000 1.104 198 L CA 0.417 55.161 54.840 -0.159 0.000 0.804 198 L CB -0.254 41.694 42.059 -0.185 0.000 0.937 198 L HN 0.212 nan 8.230 nan 0.000 0.450 199 R N -0.698 119.613 120.500 -0.315 0.000 2.210 199 R HA 0.063 4.407 4.340 0.006 0.000 0.203 199 R C 0.957 177.145 176.300 -0.187 0.000 1.010 199 R CA 0.030 55.845 56.100 -0.475 0.000 1.008 199 R CB -0.657 28.934 30.300 -1.181 0.000 0.923 199 R HN 0.290 nan 8.270 nan 0.000 0.469 200 C N 1.760 121.094 119.300 0.057 0.000 2.801 200 C HA 0.166 4.629 4.460 0.006 0.000 0.376 200 C C 0.634 175.690 174.990 0.110 0.000 1.323 200 C CA -0.093 59.076 59.018 0.251 0.000 2.170 200 C CB 0.084 27.941 27.740 0.194 0.000 2.650 200 C HN 0.317 nan 8.230 nan 0.000 0.736 201 R N 2.309 122.883 120.500 0.123 0.000 2.508 201 R HA 0.608 4.952 4.340 0.006 0.000 0.283 201 R C -2.201 174.130 176.300 0.050 0.000 1.120 201 R CA -0.298 55.840 56.100 0.064 0.000 0.958 201 R CB 1.440 31.784 30.300 0.072 0.000 1.215 201 R HN 0.626 nan 8.270 nan 0.000 0.427 202 V N 5.629 125.555 119.914 0.021 0.000 2.623 202 V HA 0.351 4.475 4.120 0.006 0.000 0.304 202 V C 0.439 176.538 176.094 0.007 0.000 1.054 202 V CA -0.955 61.354 62.300 0.014 0.000 0.882 202 V CB 2.112 33.933 31.823 -0.003 0.000 1.002 202 V HN 0.720 nan 8.190 nan 0.000 0.424 203 L N 4.075 125.314 121.223 0.028 0.000 2.578 203 L HA 0.162 4.506 4.340 0.006 0.000 0.279 203 L C 0.347 177.241 176.870 0.040 0.000 1.227 203 L CA 0.803 55.669 54.840 0.042 0.000 0.900 203 L CB 0.804 42.898 42.059 0.057 0.000 1.144 203 L HN 0.770 nan 8.230 nan 0.000 0.496 204 T N 3.836 118.422 114.554 0.054 0.000 2.738 204 T HA 0.157 4.511 4.350 0.006 0.000 0.298 204 T C -0.074 174.738 174.700 0.187 0.000 0.962 204 T CA -0.213 61.929 62.100 0.071 0.000 0.972 204 T CB 0.832 69.726 68.868 0.043 0.000 0.928 204 T HN 0.584 nan 8.240 nan 0.000 0.474 205 S N 3.374 119.224 115.700 0.250 0.000 2.601 205 S HA 0.721 5.195 4.470 0.006 0.000 0.312 205 S C 0.375 175.172 174.600 0.329 0.000 1.107 205 S CA 0.296 58.646 58.200 0.249 0.000 1.129 205 S CB -0.419 62.885 63.200 0.173 0.000 0.982 205 S HN 1.211 nan 8.310 nan 0.000 0.469 206 G N 3.821 112.798 108.800 0.295 0.000 2.331 206 G HA2 0.007 3.971 3.960 0.006 0.000 0.479 206 G HA3 0.007 3.971 3.960 0.006 0.000 0.479 206 G C -1.484 173.543 174.900 0.212 0.000 1.262 206 G CA -0.657 44.541 45.100 0.164 0.000 1.029 206 G HN 0.770 nan 8.290 nan 0.000 0.487 207 I N 0.128 120.669 120.570 -0.050 0.000 2.465 207 I HA 0.623 4.796 4.170 0.006 0.000 0.291 207 I C -0.978 175.046 176.117 -0.156 0.000 1.014 207 I CA -0.592 60.760 61.300 0.087 0.000 1.093 207 I CB 1.698 39.754 38.000 0.094 0.000 1.267 207 I HN 0.310 nan 8.210 nan 0.000 0.431 208 F N 3.613 123.673 119.950 0.182 0.000 2.518 208 F HA 0.375 4.906 4.527 0.007 0.000 0.323 208 F C 0.189 176.099 175.800 0.184 0.000 1.129 208 F CA -0.817 57.276 58.000 0.155 0.000 0.920 208 F CB 1.630 40.693 39.000 0.104 0.000 1.160 208 F HN 0.381 nan 8.300 nan 0.000 0.440 209 E N 2.277 122.650 120.200 0.288 0.000 2.081 209 E HA 0.346 4.700 4.350 0.006 0.000 0.276 209 E C -0.947 175.708 176.600 0.091 0.000 0.950 209 E CA -0.344 56.127 56.400 0.118 0.000 0.776 209 E CB 0.918 30.695 29.700 0.129 0.000 1.094 209 E HN 0.602 nan 8.360 nan 0.000 0.402 210 T N 4.720 119.307 114.554 0.055 0.000 2.845 210 T HA 0.286 4.640 4.350 0.006 0.000 0.288 210 T C -0.447 174.353 174.700 0.166 0.000 0.980 210 T CA -0.464 61.703 62.100 0.113 0.000 1.071 210 T CB 0.817 69.738 68.868 0.090 0.000 0.941 210 T HN 0.332 nan 8.240 nan 0.000 0.487 211 K N 3.434 123.935 120.400 0.168 0.000 2.521 211 K HA 0.483 4.807 4.320 0.006 0.000 0.248 211 K C -0.811 175.889 176.600 0.166 0.000 0.978 211 K CA -0.623 55.716 56.287 0.087 0.000 0.947 211 K CB 0.721 33.245 32.500 0.041 0.000 1.165 211 K HN 0.561 nan 8.250 nan 0.000 0.445 212 F N -0.484 119.435 119.950 -0.052 0.000 2.679 212 F HA 0.629 5.160 4.527 0.006 0.000 0.341 212 F C -0.805 174.992 175.800 -0.006 0.000 1.095 212 F CA -1.323 56.663 58.000 -0.024 0.000 1.004 212 F CB 1.283 40.273 39.000 -0.017 0.000 1.388 212 F HN 0.296 nan 8.300 nan 0.000 0.505 213 Q N 0.959 120.772 119.800 0.021 0.000 2.309 213 Q HA 0.676 5.020 4.340 0.006 0.000 0.273 213 Q C -2.403 173.569 176.000 -0.047 0.000 1.040 213 Q CA -0.850 54.908 55.803 -0.075 0.000 0.834 213 Q CB 2.896 31.619 28.738 -0.026 0.000 1.345 213 Q HN 0.756 nan 8.270 nan 0.000 0.414 214 V N 3.794 123.636 119.914 -0.121 0.000 2.444 214 V HA 0.290 4.414 4.120 0.006 0.000 0.294 214 V C -0.654 175.416 176.094 -0.039 0.000 1.022 214 V CA -0.590 61.597 62.300 -0.187 0.000 0.850 214 V CB 1.684 33.220 31.823 -0.479 0.000 0.992 214 V HN 1.025 nan 8.190 nan 0.000 0.426 215 D N 4.130 124.520 120.400 -0.017 0.000 2.697 215 D HA -0.187 4.457 4.640 0.006 0.000 0.238 215 D C 0.617 176.924 176.300 0.012 0.000 1.152 215 D CA 1.029 55.034 54.000 0.007 0.000 0.666 215 D CB -0.524 40.282 40.800 0.009 0.000 1.037 215 D HN 0.968 nan 8.370 nan 0.000 0.423 216 K N -2.418 117.986 120.400 0.008 0.000 3.096 216 K HA -0.203 4.121 4.320 0.006 0.000 0.266 216 K C -0.648 175.949 176.600 -0.005 0.000 1.043 216 K CA 0.642 56.928 56.287 -0.000 0.000 0.758 216 K CB -1.103 31.396 32.500 -0.003 0.000 1.260 216 K HN 0.235 nan 8.250 nan 0.000 0.481 217 V N 0.925 120.849 119.914 0.015 0.000 2.612 217 V HA 0.160 4.283 4.120 0.006 0.000 0.301 217 V C 0.048 176.168 176.094 0.044 0.000 1.059 217 V CA -0.927 61.381 62.300 0.013 0.000 0.886 217 V CB 1.851 33.731 31.823 0.095 0.000 1.007 217 V HN 0.292 nan 8.190 nan 0.000 0.426 218 N N 3.716 122.352 118.700 -0.108 0.000 2.530 218 N HA 0.601 5.345 4.740 0.006 0.000 0.273 218 N C -1.307 174.030 175.510 -0.289 0.000 1.173 218 N CA -0.160 52.785 53.050 -0.177 0.000 0.967 218 N CB 0.997 39.347 38.487 -0.227 0.000 1.109 218 N HN 0.424 nan 8.380 nan 0.000 0.453 219 F N 0.126 119.686 119.950 -0.651 0.000 2.631 219 F HA 0.377 4.908 4.527 0.007 0.000 0.328 219 F C 0.169 175.553 175.800 -0.693 0.000 1.067 219 F CA -0.625 56.993 58.000 -0.637 0.000 0.969 219 F CB 1.481 39.838 39.000 -1.072 0.000 1.332 219 F HN 0.362 nan 8.300 nan 0.000 0.490 220 H N 2.001 121.053 119.070 -0.029 0.000 2.808 220 H HA 0.262 4.822 4.556 0.006 0.000 0.268 220 H C -0.989 174.198 175.328 -0.234 0.000 1.306 220 H CA -0.570 55.377 56.048 -0.168 0.000 1.565 220 H CB 1.589 31.225 29.762 -0.209 0.000 1.632 220 H HN 0.481 nan 8.280 nan 0.000 0.525 221 M N 2.291 121.954 119.600 0.105 0.000 2.239 221 M HA 0.215 4.699 4.480 0.006 0.000 0.348 221 M C -1.181 174.997 176.300 -0.202 0.000 1.239 221 M CA 0.346 55.721 55.300 0.126 0.000 1.114 221 M CB 0.049 32.791 32.600 0.238 0.000 1.641 221 M HN 0.235 nan 8.290 nan 0.000 0.453 222 F N 3.183 123.257 119.950 0.206 0.000 2.496 222 F HA 0.329 4.860 4.527 0.006 0.000 0.341 222 F C -0.347 175.523 175.800 0.117 0.000 1.134 222 F CA -1.167 56.926 58.000 0.156 0.000 0.968 222 F CB 1.141 40.212 39.000 0.118 0.000 1.205 222 F HN 0.418 nan 8.300 nan 0.000 0.436 223 D N 3.967 124.566 120.400 0.331 0.000 2.303 223 D HA 0.530 5.174 4.640 0.006 0.000 0.236 223 D C -0.993 175.486 176.300 0.298 0.000 1.068 223 D CA -0.026 54.114 54.000 0.235 0.000 0.830 223 D CB 1.847 42.744 40.800 0.163 0.000 1.109 223 D HN 0.363 nan 8.370 nan 0.000 0.496 224 V N 0.564 120.601 119.914 0.206 0.000 3.074 224 V HA 0.846 4.970 4.120 0.006 0.000 0.314 224 V C 0.570 176.863 176.094 0.331 0.000 1.117 224 V CA -1.028 61.437 62.300 0.275 0.000 1.014 224 V CB 1.369 33.301 31.823 0.181 0.000 1.057 224 V HN 0.482 nan 8.190 nan 0.000 0.438 225 G N 0.579 109.630 108.800 0.418 0.000 2.334 225 G HA2 0.438 4.402 3.960 0.006 0.000 0.261 225 G HA3 0.438 4.402 3.960 0.006 0.000 0.261 225 G C 0.814 176.012 174.900 0.496 0.000 1.257 225 G CA 0.132 45.452 45.100 0.366 0.000 0.935 225 G HN 1.614 nan 8.290 nan 0.000 0.480 226 G N 1.244 110.264 108.800 0.367 0.000 3.088 226 G HA2 0.100 4.064 3.960 0.006 0.000 0.212 226 G HA3 0.100 4.064 3.960 0.006 0.000 0.212 226 G C 0.664 175.727 174.900 0.271 0.000 1.173 226 G CA -0.213 45.141 45.100 0.424 0.000 0.779 226 G HN 0.607 nan 8.290 nan 0.000 0.540 227 Q N 0.133 120.048 119.800 0.191 0.000 2.261 227 Q HA 0.342 4.686 4.340 0.006 0.000 0.252 227 Q C 1.492 177.517 176.000 0.042 0.000 0.915 227 Q CA -0.633 55.235 55.803 0.108 0.000 0.915 227 Q CB 0.922 29.717 28.738 0.096 0.000 1.204 227 Q HN 0.212 nan 8.270 nan 0.000 0.421 228 R N 2.328 122.838 120.500 0.016 0.000 2.190 228 R HA -0.287 4.057 4.340 0.006 0.000 0.255 228 R C 0.887 177.147 176.300 -0.067 0.000 1.143 228 R CA 2.490 58.566 56.100 -0.039 0.000 0.965 228 R CB -0.165 30.130 30.300 -0.008 0.000 0.889 228 R HN 0.740 nan 8.270 nan 0.000 0.448 229 D N -0.103 120.284 120.400 -0.022 0.000 2.144 229 D HA -0.123 4.520 4.640 0.006 0.000 0.199 229 D C 1.731 178.012 176.300 -0.031 0.000 0.984 229 D CA 0.946 54.933 54.000 -0.022 0.000 0.834 229 D CB -0.070 40.735 40.800 0.008 0.000 0.955 229 D HN 0.241 nan 8.370 nan 0.000 0.465 230 E N 0.571 120.767 120.200 -0.006 0.000 2.216 230 E HA -0.018 4.336 4.350 0.006 0.000 0.192 230 E C 1.923 178.473 176.600 -0.084 0.000 0.988 230 E CA 0.214 56.635 56.400 0.034 0.000 0.834 230 E CB -0.110 29.680 29.700 0.150 0.000 0.772 230 E HN 0.359 nan 8.360 nan 0.000 0.479 231 R N 1.079 121.374 120.500 -0.341 0.000 2.261 231 R HA -0.157 4.187 4.340 0.006 0.000 0.236 231 R C 2.261 178.171 176.300 -0.650 0.000 1.141 231 R CA 1.338 56.822 56.100 -1.028 0.000 1.001 231 R CB -0.439 29.253 30.300 -1.013 0.000 0.866 231 R HN 0.206 nan 8.270 nan 0.000 0.468 232 R N 0.742 121.076 120.500 -0.277 0.000 2.280 232 R HA -0.051 4.293 4.340 0.006 0.000 0.207 232 R C 1.072 177.327 176.300 -0.075 0.000 1.043 232 R CA 1.093 57.100 56.100 -0.154 0.000 1.006 232 R CB -0.036 30.207 30.300 -0.095 0.000 0.885 232 R HN 0.127 nan 8.270 nan 0.000 0.467 233 K N -0.416 119.991 120.400 0.012 0.000 2.379 233 K HA 0.038 4.362 4.320 0.006 0.000 0.194 233 K C 0.993 177.731 176.600 0.230 0.000 1.031 233 K CA 0.131 56.479 56.287 0.103 0.000 1.037 233 K CB 0.101 32.686 32.500 0.143 0.000 0.824 233 K HN 0.105 nan 8.250 nan 0.000 0.516 234 W N 1.516 122.827 121.300 0.018 0.000 2.318 234 W HA -0.182 4.481 4.660 0.006 0.000 0.313 234 W C 1.938 178.424 176.519 -0.055 0.000 1.221 234 W CA 0.141 57.559 57.345 0.122 0.000 1.266 234 W CB -1.131 28.519 29.460 0.316 0.000 1.150 234 W HN 0.052 nan 8.180 nan 0.000 0.496 235 I N 1.247 121.660 120.570 -0.262 0.000 2.229 235 I HA -0.359 3.815 4.170 0.006 0.000 0.250 235 I C 2.018 177.979 176.117 -0.260 0.000 1.096 235 I CA 1.918 62.822 61.300 -0.659 0.000 1.358 235 I CB -0.709 36.971 38.000 -0.533 0.000 1.047 235 I HN 0.139 nan 8.210 nan 0.000 0.422 236 Q N -1.075 118.654 119.800 -0.118 0.000 2.561 236 Q HA -0.109 4.235 4.340 0.006 0.000 0.217 236 Q C 1.535 177.481 176.000 -0.089 0.000 0.980 236 Q CA 0.877 56.620 55.803 -0.099 0.000 0.927 236 Q CB -0.230 28.464 28.738 -0.074 0.000 0.980 236 Q HN 0.585 nan 8.270 nan 0.000 0.525 237 C N -1.818 117.488 119.300 0.011 0.000 3.785 237 C HA 0.194 4.657 4.460 0.006 0.000 0.312 237 C C 1.372 176.423 174.990 0.102 0.000 1.566 237 C CA -0.613 58.353 59.018 -0.087 0.000 1.837 237 C CB -0.287 27.296 27.740 -0.262 0.000 2.826 237 C HN 0.430 nan 8.230 nan 0.000 0.667 238 F N 2.278 122.173 119.950 -0.091 0.000 2.216 238 F HA 0.001 4.532 4.527 0.007 0.000 0.300 238 F C 1.327 177.101 175.800 -0.045 0.000 1.085 238 F CA 0.848 58.833 58.000 -0.025 0.000 1.326 238 F CB -0.671 38.348 39.000 0.032 0.000 1.027 238 F HN 0.327 nan 8.300 nan 0.000 0.497 239 N N 0.594 119.347 118.700 0.088 0.000 2.499 239 N HA -0.027 4.717 4.740 0.006 0.000 0.281 239 N C -0.726 174.782 175.510 -0.005 0.000 1.098 239 N CA -0.174 52.884 53.050 0.015 0.000 0.979 239 N CB 0.351 38.812 38.487 -0.044 0.000 1.121 239 N HN 0.061 nan 8.380 nan 0.000 0.466 240 D N 0.962 121.363 120.400 0.003 0.000 2.697 240 D HA -0.165 4.479 4.640 0.006 0.000 0.238 240 D C -0.960 175.352 176.300 0.021 0.000 1.152 240 D CA 0.446 54.450 54.000 0.007 0.000 0.666 240 D CB -0.760 40.040 40.800 -0.001 0.000 1.037 240 D HN 0.178 nan 8.370 nan 0.000 0.423 241 V N 0.428 120.353 119.914 0.018 0.000 2.384 241 V HA 0.217 4.341 4.120 0.006 0.000 0.287 241 V C 1.483 177.602 176.094 0.042 0.000 1.020 241 V CA 0.059 62.380 62.300 0.036 0.000 0.850 241 V CB 1.891 33.707 31.823 -0.012 0.000 0.987 241 V HN 0.256 nan 8.190 nan 0.000 0.436 242 T N 5.547 120.149 114.554 0.080 0.000 2.569 242 T HA 0.112 4.466 4.350 0.006 0.000 0.263 242 T C 0.592 175.307 174.700 0.025 0.000 1.074 242 T CA 1.781 63.914 62.100 0.055 0.000 1.176 242 T CB -0.049 68.862 68.868 0.072 0.000 0.863 242 T HN 1.141 nan 8.240 nan 0.000 0.410 243 A N -0.311 122.537 122.820 0.047 0.000 2.539 243 A HA 0.732 5.056 4.320 0.006 0.000 0.296 243 A C -1.372 176.252 177.584 0.068 0.000 1.073 243 A CA -0.766 51.299 52.037 0.046 0.000 0.700 243 A CB 1.232 20.253 19.000 0.036 0.000 1.296 243 A HN 0.364 nan 8.150 nan 0.000 0.405 244 I N 1.402 122.005 120.570 0.054 0.000 2.377 244 I HA 0.380 4.554 4.170 0.006 0.000 0.293 244 I C -0.748 175.419 176.117 0.084 0.000 0.987 244 I CA -0.365 60.966 61.300 0.052 0.000 1.185 244 I CB 1.662 39.664 38.000 0.004 0.000 1.341 244 I HN 0.469 nan 8.210 nan 0.000 0.455 245 I N 6.299 126.920 120.570 0.086 0.000 2.330 245 I HA 0.200 4.374 4.170 0.006 0.000 0.286 245 I C -0.785 175.397 176.117 0.109 0.000 1.025 245 I CA -0.391 60.936 61.300 0.046 0.000 1.197 245 I CB 0.808 38.869 38.000 0.102 0.000 1.358 245 I HN 0.398 nan 8.210 nan 0.000 0.467 246 F N 8.021 127.938 119.950 -0.055 0.000 2.350 246 F HA 0.414 4.945 4.527 0.006 0.000 0.365 246 F C -0.074 175.703 175.800 -0.039 0.000 1.122 246 F CA -0.478 57.517 58.000 -0.007 0.000 1.139 246 F CB 0.756 39.796 39.000 0.066 0.000 1.220 246 F HN 0.034 nan 8.300 nan 0.000 0.499 247 V N 6.377 126.087 119.914 -0.341 0.000 2.567 247 V HA 0.548 4.672 4.120 0.006 0.000 0.289 247 V C -0.329 175.523 176.094 -0.405 0.000 1.049 247 V CA -0.671 61.507 62.300 -0.204 0.000 0.969 247 V CB 1.419 33.192 31.823 -0.083 0.000 0.995 247 V HN 0.480 nan 8.190 nan 0.000 0.471 248 V N 2.585 122.373 119.914 -0.210 0.000 2.760 248 V HA 0.590 4.714 4.120 0.006 0.000 0.309 248 V C 0.246 176.316 176.094 -0.039 0.000 1.077 248 V CA -0.644 61.568 62.300 -0.146 0.000 0.910 248 V CB 2.045 33.774 31.823 -0.157 0.000 1.008 248 V HN 0.970 nan 8.190 nan 0.000 0.424 249 A N 2.632 125.454 122.820 0.003 0.000 3.037 249 A HA 0.348 4.672 4.320 0.006 0.000 0.272 249 A C 1.491 179.104 177.584 0.048 0.000 1.723 249 A CA 0.148 52.195 52.037 0.017 0.000 1.413 249 A CB -0.473 18.538 19.000 0.018 0.000 1.112 249 A HN 0.902 nan 8.150 nan 0.000 0.606 250 S N 0.959 116.686 115.700 0.045 0.000 2.400 250 S HA -0.259 4.215 4.470 0.006 0.000 0.234 250 S C 2.365 177.015 174.600 0.082 0.000 1.049 250 S CA 2.092 60.325 58.200 0.056 0.000 1.039 250 S CB -0.294 62.931 63.200 0.041 0.000 0.856 250 S HN 1.084 nan 8.310 nan 0.000 0.465 251 S N 1.263 117.001 115.700 0.064 0.000 2.402 251 S HA 0.025 4.499 4.470 0.006 0.000 0.229 251 S C 1.140 175.760 174.600 0.034 0.000 1.021 251 S CA 0.546 58.791 58.200 0.076 0.000 0.974 251 S CB -0.369 62.837 63.200 0.010 0.000 0.800 251 S HN 0.296 nan 8.310 nan 0.000 0.484 252 S N 2.224 117.934 115.700 0.015 0.000 4.085 252 S HA 0.225 4.699 4.470 0.006 0.000 0.189 252 S C 0.304 174.911 174.600 0.012 0.000 1.392 252 S CA -0.524 57.655 58.200 -0.035 0.000 0.972 252 S CB -0.889 62.313 63.200 0.003 0.000 1.482 252 S HN 0.793 nan 8.310 nan 0.000 0.446 253 Y N 0.647 120.896 120.300 -0.084 0.000 2.449 253 Y HA 0.336 4.890 4.550 0.007 0.000 0.254 253 Y C 0.735 176.543 175.900 -0.153 0.000 1.140 253 Y CA -0.134 57.928 58.100 -0.062 0.000 1.272 253 Y CB -0.497 37.864 38.460 -0.165 0.000 1.114 253 Y HN 0.420 nan 8.280 nan 0.000 0.525 254 N N -0.133 118.075 118.700 -0.821 0.000 2.177 254 N HA 0.226 4.970 4.740 0.006 0.000 0.218 254 N C -0.570 174.787 175.510 -0.256 0.000 1.182 254 N CA -0.115 52.358 53.050 -0.962 0.000 0.882 254 N CB 0.099 37.812 38.487 -1.289 0.000 1.052 254 N HN 0.264 nan 8.380 nan 0.000 0.519 255 M N 0.537 120.049 119.600 -0.146 0.000 2.644 255 M HA 0.531 5.015 4.480 0.006 0.000 0.316 255 M C -0.334 175.993 176.300 0.046 0.000 1.200 255 M CA -1.380 53.892 55.300 -0.046 0.000 0.944 255 M CB 2.569 35.117 32.600 -0.086 0.000 1.691 255 M HN -0.031 nan 8.290 nan 0.000 0.471 256 V N -0.306 119.637 119.914 0.049 0.000 2.732 256 V HA 0.606 4.729 4.120 0.006 0.000 0.310 256 V C -0.085 176.046 176.094 0.060 0.000 1.053 256 V CA -1.130 61.212 62.300 0.070 0.000 0.957 256 V CB 1.544 33.407 31.823 0.067 0.000 1.018 256 V HN 0.909 nan 8.190 nan 0.000 0.452 257 I N 1.773 122.385 120.570 0.071 0.000 3.161 257 I HA 0.146 4.320 4.170 0.006 0.000 0.284 257 I C 1.694 177.846 176.117 0.059 0.000 1.252 257 I CA 0.154 61.496 61.300 0.069 0.000 1.374 257 I CB 0.716 38.761 38.000 0.076 0.000 1.359 257 I HN 0.944 nan 8.210 nan 0.000 0.606 258 R N 2.887 123.422 120.500 0.058 0.000 2.210 258 R HA -0.025 4.319 4.340 0.006 0.000 0.203 258 R C 1.465 177.796 176.300 0.051 0.000 1.010 258 R CA 0.384 56.517 56.100 0.055 0.000 1.008 258 R CB 0.102 30.435 30.300 0.056 0.000 0.923 258 R HN 0.700 nan 8.270 nan 0.000 0.469 259 E N 1.347 121.577 120.200 0.050 0.000 2.118 259 E HA -0.200 4.154 4.350 0.006 0.000 0.195 259 E C 0.654 177.277 176.600 0.038 0.000 0.992 259 E CA 1.829 58.255 56.400 0.043 0.000 0.804 259 E CB -0.011 29.715 29.700 0.042 0.000 0.741 259 E HN 0.729 nan 8.360 nan 0.000 0.458 260 D N -2.422 118.002 120.400 0.041 0.000 2.510 260 D HA 0.035 4.679 4.640 0.006 0.000 0.234 260 D C 0.052 176.375 176.300 0.038 0.000 1.178 260 D CA -0.301 53.721 54.000 0.036 0.000 0.816 260 D CB 0.021 40.840 40.800 0.032 0.000 1.143 260 D HN -0.178 nan 8.370 nan 0.000 0.526 261 N N 0.462 119.189 118.700 0.045 0.000 2.747 261 N HA -0.197 4.547 4.740 0.006 0.000 0.249 261 N C 0.002 175.539 175.510 0.045 0.000 1.107 261 N CA 1.166 54.245 53.050 0.049 0.000 0.707 261 N CB -0.988 37.529 38.487 0.050 0.000 1.054 261 N HN 0.611 nan 8.380 nan 0.000 0.555 262 Q N -2.205 117.621 119.800 0.043 0.000 1.977 262 Q HA 0.094 4.438 4.340 0.006 0.000 0.214 262 Q C -0.606 175.417 176.000 0.039 0.000 0.740 262 Q CA 0.152 55.977 55.803 0.036 0.000 0.893 262 Q CB 0.829 29.583 28.738 0.026 0.000 1.203 262 Q HN 0.105 nan 8.270 nan 0.000 0.436 263 T N 2.159 116.743 114.554 0.049 0.000 2.733 263 T HA 0.139 4.493 4.350 0.006 0.000 0.294 263 T C -0.156 174.592 174.700 0.080 0.000 0.956 263 T CA -0.412 61.722 62.100 0.057 0.000 0.987 263 T CB 0.630 69.534 68.868 0.060 0.000 0.920 263 T HN 0.123 nan 8.240 nan 0.000 0.470 264 N N 2.900 121.653 118.700 0.088 0.000 2.219 264 N HA -0.066 4.678 4.740 0.006 0.000 0.263 264 N C 1.258 176.864 175.510 0.161 0.000 1.269 264 N CA 0.286 53.419 53.050 0.139 0.000 0.831 264 N CB 0.527 39.105 38.487 0.152 0.000 1.059 264 N HN 0.537 nan 8.380 nan 0.000 0.475 265 R N 2.222 122.815 120.500 0.155 0.000 2.152 265 R HA -0.144 4.200 4.340 0.006 0.000 0.232 265 R C 1.683 178.096 176.300 0.188 0.000 1.117 265 R CA 0.907 57.093 56.100 0.143 0.000 0.981 265 R CB -0.050 30.307 30.300 0.095 0.000 0.870 265 R HN 0.530 nan 8.270 nan 0.000 0.451 266 L N 0.410 121.783 121.223 0.249 0.000 2.127 266 L HA -0.056 4.288 4.340 0.006 0.000 0.203 266 L C 2.224 179.255 176.870 0.270 0.000 1.080 266 L CA 1.639 56.632 54.840 0.256 0.000 0.768 266 L CB -0.379 41.822 42.059 0.236 0.000 0.924 266 L HN -0.037 nan 8.230 nan 0.000 0.444 267 Q N 0.052 120.047 119.800 0.327 0.000 2.084 267 Q HA -0.267 4.077 4.340 0.006 0.000 0.202 267 Q C 2.142 178.258 176.000 0.193 0.000 0.978 267 Q CA 2.025 57.969 55.803 0.235 0.000 0.844 267 Q CB -0.261 28.574 28.738 0.162 0.000 0.898 267 Q HN 0.557 nan 8.270 nan 0.000 0.426 268 E N -0.295 120.022 120.200 0.195 0.000 2.097 268 E HA -0.195 4.159 4.350 0.006 0.000 0.196 268 E C 1.665 178.433 176.600 0.281 0.000 1.000 268 E CA 1.735 58.253 56.400 0.198 0.000 0.804 268 E CB -0.603 29.200 29.700 0.171 0.000 0.740 268 E HN 0.423 nan 8.360 nan 0.000 0.454 269 A N 0.402 123.416 122.820 0.324 0.000 1.877 269 A HA -0.135 4.189 4.320 0.006 0.000 0.216 269 A C 2.368 180.332 177.584 0.633 0.000 1.186 269 A CA 1.530 53.872 52.037 0.508 0.000 0.620 269 A CB -0.855 18.449 19.000 0.507 0.000 0.822 269 A HN 0.338 nan 8.150 nan 0.000 0.443 270 L N -0.078 121.344 121.223 0.332 0.000 1.970 270 L HA -0.272 4.072 4.340 0.006 0.000 0.212 270 L C 2.471 179.488 176.870 0.246 0.000 1.071 270 L CA 1.644 56.558 54.840 0.124 0.000 0.751 270 L CB -0.798 41.190 42.059 -0.118 0.000 0.889 270 L HN 0.423 nan 8.230 nan 0.000 0.432 271 N N 0.066 118.888 118.700 0.203 0.000 2.104 271 N HA -0.218 4.525 4.740 0.006 0.000 0.190 271 N C 1.788 177.439 175.510 0.237 0.000 1.024 271 N CA 1.312 54.468 53.050 0.177 0.000 0.853 271 N CB -0.533 38.039 38.487 0.142 0.000 1.008 271 N HN 0.171 nan 8.380 nan 0.000 0.424 272 L N 0.516 121.947 121.223 0.347 0.000 2.017 272 L HA -0.081 4.263 4.340 0.006 0.000 0.208 272 L C 2.120 179.251 176.870 0.435 0.000 1.073 272 L CA 1.369 56.475 54.840 0.443 0.000 0.745 272 L CB -0.982 41.441 42.059 0.608 0.000 0.894 272 L HN 0.022 nan 8.230 nan 0.000 0.432 273 F N 0.682 120.754 119.950 0.204 0.000 2.095 273 F HA -0.245 4.287 4.527 0.008 0.000 0.298 273 F C 2.584 178.352 175.800 -0.053 0.000 1.104 273 F CA 2.274 60.055 58.000 -0.366 0.000 1.232 273 F CB -0.471 38.328 39.000 -0.334 0.000 0.987 273 F HN 0.133 nan 8.300 nan 0.000 0.475 274 K N -0.184 120.220 120.400 0.006 0.000 2.103 274 K HA -0.173 4.151 4.320 0.006 0.000 0.207 274 K C 2.194 178.791 176.600 -0.005 0.000 1.048 274 K CA 1.739 57.996 56.287 -0.050 0.000 0.930 274 K CB -0.271 32.257 32.500 0.046 0.000 0.716 274 K HN 0.290 nan 8.250 nan 0.000 0.444 275 S N 0.785 116.524 115.700 0.064 0.000 2.368 275 S HA -0.088 4.386 4.470 0.006 0.000 0.224 275 S C 1.808 176.475 174.600 0.112 0.000 1.029 275 S CA 0.990 59.251 58.200 0.102 0.000 0.988 275 S CB -0.118 63.177 63.200 0.159 0.000 0.838 275 S HN 0.243 nan 8.310 nan 0.000 0.462 276 I N 0.613 121.245 120.570 0.103 0.000 2.286 276 I HA -0.114 4.060 4.170 0.006 0.000 0.245 276 I C 2.136 178.216 176.117 -0.063 0.000 1.104 276 I CA 0.930 62.283 61.300 0.089 0.000 1.397 276 I CB -1.187 36.876 38.000 0.105 0.000 1.072 276 I HN 0.548 nan 8.210 nan 0.000 0.417 277 W N 2.781 123.829 121.300 -0.421 0.000 2.355 277 W HA -0.168 4.497 4.660 0.008 0.000 0.309 277 W C 1.246 177.691 176.519 -0.123 0.000 1.206 277 W CA 1.164 58.268 57.345 -0.402 0.000 1.284 277 W CB -0.296 28.694 29.460 -0.783 0.000 1.145 277 W HN 0.191 nan 8.180 nan 0.000 0.502 278 N N 1.532 120.256 118.700 0.040 0.000 2.322 278 N HA -0.058 4.686 4.740 0.006 0.000 0.216 278 N C -0.129 175.339 175.510 -0.069 0.000 1.144 278 N CA 0.151 53.200 53.050 -0.001 0.000 0.830 278 N CB -0.542 37.990 38.487 0.075 0.000 1.034 278 N HN 0.099 nan 8.380 nan 0.000 0.484 279 N N 1.814 120.473 118.700 -0.069 0.000 2.520 279 N HA 0.011 4.755 4.740 0.006 0.000 0.273 279 N C 1.373 176.795 175.510 -0.147 0.000 1.155 279 N CA -0.142 52.884 53.050 -0.040 0.000 0.967 279 N CB 1.169 39.753 38.487 0.161 0.000 1.092 279 N HN 0.260 nan 8.380 nan 0.000 0.457 280 R N 2.689 123.002 120.500 -0.311 0.000 2.152 280 R HA -0.049 4.295 4.340 0.006 0.000 0.232 280 R C 0.480 176.592 176.300 -0.313 0.000 1.117 280 R CA 1.102 56.942 56.100 -0.433 0.000 0.981 280 R CB -0.068 29.794 30.300 -0.729 0.000 0.870 280 R HN 0.577 nan 8.270 nan 0.000 0.451 281 W N 0.829 122.168 121.300 0.065 0.000 3.223 281 W HA 0.356 5.020 4.660 0.006 0.000 0.389 281 W C 0.152 176.692 176.519 0.035 0.000 1.118 281 W CA -0.401 57.001 57.345 0.095 0.000 1.902 281 W CB 0.153 29.751 29.460 0.230 0.000 1.094 281 W HN 0.070 nan 8.180 nan 0.000 0.666 282 L N 0.428 121.688 121.223 0.062 0.000 3.483 282 L HA 0.224 4.568 4.340 0.006 0.000 0.327 282 L C 1.851 178.546 176.870 -0.291 0.000 1.318 282 L CA -0.343 54.435 54.840 -0.104 0.000 0.979 282 L CB 0.240 42.200 42.059 -0.164 0.000 1.404 282 L HN -0.313 nan 8.230 nan 0.000 0.615 283 R N 0.388 120.700 120.500 -0.313 0.000 2.105 283 R HA -0.091 4.253 4.340 0.006 0.000 0.239 283 R C 1.833 177.718 176.300 -0.691 0.000 1.135 283 R CA 1.931 57.710 56.100 -0.535 0.000 0.967 283 R CB -0.799 29.300 30.300 -0.336 0.000 0.861 283 R HN 0.430 nan 8.270 nan 0.000 0.442 284 T N -2.321 112.003 114.554 -0.384 0.000 3.105 284 T HA 0.286 4.640 4.350 0.006 0.000 0.253 284 T C 0.588 175.182 174.700 -0.177 0.000 1.047 284 T CA -0.359 61.572 62.100 -0.282 0.000 0.944 284 T CB -0.029 68.744 68.868 -0.158 0.000 1.016 284 T HN -0.175 nan 8.240 nan 0.000 0.544 285 I N 2.515 122.979 120.570 -0.176 0.000 2.325 285 I HA 0.341 4.515 4.170 0.006 0.000 0.291 285 I C 0.255 176.368 176.117 -0.007 0.000 1.019 285 I CA -0.208 61.048 61.300 -0.074 0.000 1.302 285 I CB 1.369 39.310 38.000 -0.097 0.000 1.401 285 I HN 0.036 nan 8.210 nan 0.000 0.485 286 S N 5.011 120.738 115.700 0.044 0.000 2.513 286 S HA 0.530 5.004 4.470 0.006 0.000 0.276 286 S C -0.180 174.500 174.600 0.133 0.000 1.254 286 S CA -0.625 57.636 58.200 0.101 0.000 1.053 286 S CB 1.032 64.374 63.200 0.236 0.000 0.958 286 S HN 0.313 nan 8.310 nan 0.000 0.491 287 V N 4.998 125.021 119.914 0.181 0.000 2.417 287 V HA 0.415 4.539 4.120 0.006 0.000 0.291 287 V C 0.060 176.303 176.094 0.247 0.000 1.024 287 V CA -0.667 61.764 62.300 0.217 0.000 0.861 287 V CB 1.204 33.201 31.823 0.290 0.000 0.985 287 V HN 0.760 nan 8.190 nan 0.000 0.436 288 I N 4.835 125.491 120.570 0.144 0.000 2.472 288 I HA 0.302 4.476 4.170 0.006 0.000 0.290 288 I C -0.440 175.611 176.117 -0.110 0.000 1.016 288 I CA -0.413 60.913 61.300 0.043 0.000 1.348 288 I CB 1.393 39.306 38.000 -0.145 0.000 1.417 288 I HN 0.390 nan 8.210 nan 0.000 0.521 289 L N 7.052 128.182 121.223 -0.154 0.000 2.316 289 L HA 0.455 4.799 4.340 0.006 0.000 0.280 289 L C -1.207 175.572 176.870 -0.153 0.000 1.006 289 L CA -0.015 54.696 54.840 -0.216 0.000 0.836 289 L CB 0.579 42.425 42.059 -0.355 0.000 1.221 289 L HN 0.208 nan 8.230 nan 0.000 0.418 290 F N 6.047 125.968 119.950 -0.048 0.000 2.334 290 F HA 0.342 4.873 4.527 0.006 0.000 0.365 290 F C 0.340 176.069 175.800 -0.120 0.000 1.124 290 F CA -0.868 57.104 58.000 -0.046 0.000 1.166 290 F CB 0.552 39.538 39.000 -0.023 0.000 1.355 290 F HN 0.288 nan 8.300 nan 0.000 0.532 291 L N 3.661 124.929 121.223 0.074 0.000 2.376 291 L HA 0.074 4.418 4.340 0.006 0.000 0.250 291 L C 0.713 177.634 176.870 0.085 0.000 1.335 291 L CA -0.301 54.554 54.840 0.026 0.000 1.214 291 L CB -0.926 41.175 42.059 0.070 0.000 1.395 291 L HN 0.475 nan 8.230 nan 0.000 0.424 292 N N 2.338 121.062 118.700 0.041 0.000 2.326 292 N HA -0.011 4.733 4.740 0.006 0.000 0.239 292 N C 0.218 175.727 175.510 -0.003 0.000 1.301 292 N CA 0.140 53.189 53.050 -0.001 0.000 0.909 292 N CB 0.407 38.871 38.487 -0.038 0.000 1.156 292 N HN 0.309 nan 8.380 nan 0.000 0.462 293 K N -0.510 119.874 120.400 -0.027 0.000 3.125 293 K HA -0.200 4.124 4.320 0.006 0.000 0.268 293 K C 0.076 176.667 176.600 -0.015 0.000 1.078 293 K CA 0.191 56.462 56.287 -0.027 0.000 0.775 293 K CB -0.937 31.551 32.500 -0.020 0.000 1.253 293 K HN 0.578 nan 8.250 nan 0.000 0.486 294 Q N 0.631 120.421 119.800 -0.016 0.000 2.224 294 Q HA -0.147 4.196 4.340 0.006 0.000 0.203 294 Q C 1.730 177.703 176.000 -0.045 0.000 0.970 294 Q CA 1.995 57.777 55.803 -0.035 0.000 0.865 294 Q CB 0.004 28.717 28.738 -0.041 0.000 0.922 294 Q HN 0.669 nan 8.270 nan 0.000 0.445 295 D N 0.251 120.630 120.400 -0.036 0.000 2.097 295 D HA -0.182 4.462 4.640 0.006 0.000 0.195 295 D C 1.945 178.234 176.300 -0.018 0.000 0.989 295 D CA 0.891 54.873 54.000 -0.030 0.000 0.827 295 D CB -0.619 40.162 40.800 -0.031 0.000 0.966 295 D HN 0.254 nan 8.370 nan 0.000 0.456 296 L N -0.328 120.886 121.223 -0.015 0.000 2.217 296 L HA -0.066 4.278 4.340 0.006 0.000 0.211 296 L C 2.636 179.510 176.870 0.008 0.000 1.107 296 L CA 0.179 55.015 54.840 -0.006 0.000 0.783 296 L CB -0.337 41.713 42.059 -0.015 0.000 0.919 296 L HN 0.048 nan 8.230 nan 0.000 0.442 297 L N 0.475 121.703 121.223 0.008 0.000 1.988 297 L HA -0.099 4.245 4.340 0.006 0.000 0.207 297 L C 2.703 179.576 176.870 0.004 0.000 1.071 297 L CA 2.065 56.920 54.840 0.026 0.000 0.744 297 L CB -0.756 41.293 42.059 -0.018 0.000 0.893 297 L HN 0.114 nan 8.230 nan 0.000 0.433 298 A N -0.789 122.014 122.820 -0.028 0.000 1.948 298 A HA -0.306 4.018 4.320 0.006 0.000 0.220 298 A C 2.274 179.856 177.584 -0.003 0.000 1.177 298 A CA 2.015 54.034 52.037 -0.030 0.000 0.636 298 A CB -0.830 18.143 19.000 -0.044 0.000 0.815 298 A HN 0.678 nan 8.150 nan 0.000 0.449 299 E N -0.014 120.188 120.200 0.004 0.000 2.005 299 E HA -0.247 4.107 4.350 0.006 0.000 0.198 299 E C 1.957 178.571 176.600 0.023 0.000 1.010 299 E CA 1.619 58.027 56.400 0.013 0.000 0.825 299 E CB -0.205 29.502 29.700 0.013 0.000 0.769 299 E HN 0.592 nan 8.360 nan 0.000 0.456 300 K N 0.018 120.437 120.400 0.032 0.000 2.127 300 K HA -0.183 4.141 4.320 0.006 0.000 0.208 300 K C 2.173 178.821 176.600 0.081 0.000 1.047 300 K CA 1.534 57.852 56.287 0.052 0.000 0.927 300 K CB -0.163 32.386 32.500 0.082 0.000 0.716 300 K HN 0.105 nan 8.250 nan 0.000 0.450 301 V N 1.720 121.673 119.914 0.065 0.000 2.295 301 V HA -0.227 3.896 4.120 0.006 0.000 0.246 301 V C 2.153 178.272 176.094 0.043 0.000 1.049 301 V CA 1.621 63.946 62.300 0.042 0.000 1.024 301 V CB -0.401 31.421 31.823 -0.001 0.000 0.648 301 V HN 0.284 nan 8.190 nan 0.000 0.447 302 L N -0.142 121.100 121.223 0.031 0.000 2.217 302 L HA -0.050 4.293 4.340 0.006 0.000 0.211 302 L C 2.700 179.589 176.870 0.032 0.000 1.107 302 L CA 0.979 55.836 54.840 0.028 0.000 0.783 302 L CB -0.856 41.214 42.059 0.019 0.000 0.919 302 L HN 0.343 nan 8.230 nan 0.000 0.442 303 A N 0.439 123.279 122.820 0.034 0.000 1.849 303 A HA -0.105 4.219 4.320 0.006 0.000 0.217 303 A C 1.999 179.606 177.584 0.039 0.000 1.202 303 A CA 2.155 54.211 52.037 0.031 0.000 0.629 303 A CB -1.050 17.966 19.000 0.026 0.000 0.834 303 A HN 0.550 nan 8.150 nan 0.000 0.447 304 G N -1.506 107.326 108.800 0.053 0.000 2.159 304 G HA2 -0.262 3.702 3.960 0.006 0.000 0.227 304 G HA3 -0.262 3.702 3.960 0.006 0.000 0.227 304 G C 0.721 175.661 174.900 0.065 0.000 0.986 304 G CA 1.091 46.228 45.100 0.061 0.000 0.651 304 G HN 1.013 nan 8.290 nan 0.000 0.523 305 K N -1.095 119.343 120.400 0.063 0.000 2.391 305 K HA 0.490 4.814 4.320 0.006 0.000 0.197 305 K C 1.105 177.758 176.600 0.088 0.000 1.087 305 K CA 0.655 56.980 56.287 0.064 0.000 1.012 305 K CB 0.683 33.208 32.500 0.042 0.000 0.925 305 K HN 0.350 nan 8.250 nan 0.000 0.547 306 S N 2.017 117.775 115.700 0.097 0.000 2.460 306 S HA 0.189 4.663 4.470 0.006 0.000 0.211 306 S C -0.570 174.169 174.600 0.232 0.000 1.312 306 S CA -0.682 57.592 58.200 0.124 0.000 1.256 306 S CB -0.107 63.081 63.200 -0.019 0.000 1.086 306 S HN 0.094 nan 8.310 nan 0.000 0.507 307 K N 2.053 122.601 120.400 0.247 0.000 2.543 307 K HA 0.015 4.339 4.320 0.006 0.000 0.279 307 K C 1.267 178.104 176.600 0.395 0.000 1.001 307 K CA 0.284 56.736 56.287 0.275 0.000 1.088 307 K CB 0.199 32.836 32.500 0.229 0.000 0.863 307 K HN 0.526 nan 8.250 nan 0.000 0.488 308 I N 2.404 123.137 120.570 0.272 0.000 2.286 308 I HA -0.260 3.914 4.170 0.006 0.000 0.245 308 I C 2.228 178.583 176.117 0.396 0.000 1.104 308 I CA 1.012 62.407 61.300 0.157 0.000 1.397 308 I CB -0.229 37.416 38.000 -0.591 0.000 1.072 308 I HN 0.643 nan 8.210 nan 0.000 0.417 309 E N 0.771 121.240 120.200 0.448 0.000 2.396 309 E HA -0.254 4.100 4.350 0.006 0.000 0.200 309 E C 0.528 177.306 176.600 0.296 0.000 1.023 309 E CA 1.208 57.835 56.400 0.378 0.000 0.857 309 E CB -0.512 29.332 29.700 0.240 0.000 0.775 309 E HN 0.527 nan 8.360 nan 0.000 0.525 310 D N -0.830 119.781 120.400 0.352 0.000 2.339 310 D HA 0.033 4.677 4.640 0.006 0.000 0.217 310 D C 0.327 176.676 176.300 0.082 0.000 1.050 310 D CA 0.258 54.381 54.000 0.205 0.000 0.856 310 D CB 0.127 41.036 40.800 0.181 0.000 0.922 310 D HN 0.306 nan 8.370 nan 0.000 0.518 311 Y N -1.375 119.063 120.300 0.230 0.000 2.494 311 Y HA 0.232 4.787 4.550 0.007 0.000 0.271 311 Y C 0.025 175.900 175.900 -0.041 0.000 1.113 311 Y CA -0.175 58.027 58.100 0.169 0.000 1.240 311 Y CB 0.831 39.551 38.460 0.433 0.000 1.268 311 Y HN -0.232 nan 8.280 nan 0.000 0.510 312 F N 1.741 121.882 119.950 0.319 0.000 2.959 312 F HA 0.378 4.910 4.527 0.008 0.000 0.379 312 F C -1.977 173.971 175.800 0.246 0.000 1.215 312 F CA -2.844 55.323 58.000 0.278 0.000 1.190 312 F CB 1.281 40.507 39.000 0.376 0.000 1.574 312 F HN -0.230 nan 8.300 nan 0.000 0.575 313 P HA -0.249 nan 4.420 nan 0.000 0.218 313 P C 1.155 178.566 177.300 0.185 0.000 1.146 313 P CA 1.686 64.895 63.100 0.182 0.000 0.813 313 P CB 0.240 32.001 31.700 0.102 0.000 0.778 314 E N -0.483 119.873 120.200 0.260 0.000 2.333 314 E HA -0.194 4.160 4.350 0.006 0.000 0.198 314 E C 1.664 178.388 176.600 0.207 0.000 1.007 314 E CA 0.684 57.235 56.400 0.252 0.000 0.845 314 E CB -1.293 28.607 29.700 0.334 0.000 0.766 314 E HN 0.237 nan 8.360 nan 0.000 0.507 315 F N 2.046 121.941 119.950 -0.092 0.000 2.699 315 F HA 0.250 4.778 4.527 0.002 0.000 0.298 315 F C 2.050 177.724 175.800 -0.210 0.000 1.154 315 F CA 0.327 58.001 58.000 -0.544 0.000 1.457 315 F CB -0.081 38.398 39.000 -0.868 0.000 1.106 315 F HN 0.073 nan 8.300 nan 0.000 0.585 316 A N -0.130 122.580 122.820 -0.183 0.000 2.123 316 A HA 0.051 4.375 4.320 0.006 0.000 0.214 316 A C 2.208 179.684 177.584 -0.180 0.000 1.152 316 A CA 0.544 52.451 52.037 -0.215 0.000 0.728 316 A CB -0.238 18.720 19.000 -0.071 0.000 0.814 316 A HN 0.245 nan 8.150 nan 0.000 0.464 317 R N -2.136 118.306 120.500 -0.097 0.000 2.191 317 R HA 0.123 4.467 4.340 0.006 0.000 0.196 317 R C 0.168 176.452 176.300 -0.026 0.000 0.991 317 R CA -0.241 55.835 56.100 -0.041 0.000 1.075 317 R CB -0.874 29.445 30.300 0.032 0.000 1.040 317 R HN 0.507 nan 8.270 nan 0.000 0.526 318 Y N 3.180 123.405 120.300 -0.125 0.000 2.903 318 Y HA -0.119 4.435 4.550 0.006 0.000 0.338 318 Y C 0.161 176.001 175.900 -0.101 0.000 1.265 318 Y CA 0.305 58.377 58.100 -0.047 0.000 1.532 318 Y CB 0.443 38.928 38.460 0.042 0.000 1.293 318 Y HN 0.045 nan 8.280 nan 0.000 0.609 319 T N 2.692 116.743 114.554 -0.840 0.000 2.921 319 T HA 0.265 4.619 4.350 0.006 0.000 0.297 319 T C -0.303 173.873 174.700 -0.873 0.000 1.013 319 T CA -0.752 60.952 62.100 -0.659 0.000 0.990 319 T CB 1.078 69.751 68.868 -0.324 0.000 1.023 319 T HN 0.846 nan 8.240 nan 0.000 0.447 320 T N 4.485 118.716 114.554 -0.538 0.000 2.891 320 T HA 0.216 4.569 4.350 0.006 0.000 0.296 320 T C -2.102 172.451 174.700 -0.244 0.000 1.025 320 T CA -0.422 61.503 62.100 -0.291 0.000 1.149 320 T CB -0.610 68.209 68.868 -0.082 0.000 1.007 320 T HN 0.535 nan 8.240 nan 0.000 0.528 321 P HA 0.143 nan 4.420 nan 0.000 0.268 321 P C 0.606 177.801 177.300 -0.174 0.000 1.208 321 P CA -0.239 62.747 63.100 -0.189 0.000 0.777 321 P CB 0.465 32.014 31.700 -0.253 0.000 0.875 322 E N 0.681 120.808 120.200 -0.122 0.000 2.442 322 E HA -0.055 4.299 4.350 0.006 0.000 0.195 322 E C 0.350 176.900 176.600 -0.082 0.000 1.030 322 E CA 0.858 57.204 56.400 -0.089 0.000 0.869 322 E CB -0.049 29.613 29.700 -0.063 0.000 0.857 322 E HN 0.477 nan 8.360 nan 0.000 0.505 323 D N 0.620 120.956 120.400 -0.106 0.000 2.339 323 D HA 0.094 4.738 4.640 0.006 0.000 0.217 323 D C 0.452 176.686 176.300 -0.110 0.000 1.050 323 D CA 0.011 53.962 54.000 -0.081 0.000 0.856 323 D CB 0.399 41.160 40.800 -0.064 0.000 0.922 323 D HN -0.036 nan 8.370 nan 0.000 0.518 324 A N 1.310 124.001 122.820 -0.215 0.000 2.511 324 A HA 0.260 4.584 4.320 0.006 0.000 0.242 324 A C 0.832 178.436 177.584 0.033 0.000 1.069 324 A CA 0.102 51.965 52.037 -0.291 0.000 0.763 324 A CB 0.069 18.820 19.000 -0.415 0.000 1.001 324 A HN 0.113 nan 8.150 nan 0.000 0.498 325 T N 1.571 116.273 114.554 0.245 0.000 3.332 325 T HA 0.528 4.882 4.350 0.006 0.000 0.385 325 T C -2.349 172.496 174.700 0.241 0.000 1.695 325 T CA -1.408 60.820 62.100 0.213 0.000 1.397 325 T CB 0.313 69.299 68.868 0.198 0.000 1.100 325 T HN 0.548 nan 8.240 nan 0.000 0.669 326 P HA 0.233 nan 4.420 nan 0.000 0.271 326 P C 0.094 177.435 177.300 0.068 0.000 1.220 326 P CA -0.167 63.007 63.100 0.123 0.000 0.768 326 P CB 0.868 32.629 31.700 0.101 0.000 0.848 327 E N 3.683 123.903 120.200 0.033 0.000 2.458 327 E HA 0.046 4.400 4.350 0.006 0.000 0.264 327 E C -1.965 174.647 176.600 0.020 0.000 1.097 327 E CA -1.276 55.139 56.400 0.025 0.000 0.973 327 E CB -0.775 28.925 29.700 -0.001 0.000 0.963 327 E HN 0.388 nan 8.360 nan 0.000 0.451 328 P HA 0.001 nan 4.420 nan 0.000 0.262 328 P C 0.352 177.658 177.300 0.009 0.000 1.182 328 P CA 0.972 64.082 63.100 0.016 0.000 0.761 328 P CB 0.297 32.007 31.700 0.016 0.000 0.795 329 G N 2.034 110.840 108.800 0.009 0.000 2.283 329 G HA2 -0.305 3.659 3.960 0.006 0.000 0.280 329 G HA3 -0.305 3.659 3.960 0.006 0.000 0.280 329 G C 0.075 174.976 174.900 0.002 0.000 1.029 329 G CA 0.017 45.121 45.100 0.006 0.000 0.840 329 G HN 0.661 nan 8.290 nan 0.000 0.505 330 E N 0.656 120.858 120.200 0.002 0.000 2.167 330 E HA 0.291 4.645 4.350 0.006 0.000 0.284 330 E C 0.151 176.750 176.600 -0.000 0.000 1.016 330 E CA -0.826 55.570 56.400 -0.007 0.000 0.817 330 E CB 0.428 30.119 29.700 -0.015 0.000 1.080 330 E HN 0.213 nan 8.360 nan 0.000 0.397 331 D N 6.107 126.506 120.400 -0.003 0.000 2.583 331 D HA -0.069 4.575 4.640 0.006 0.000 0.232 331 D C -1.300 175.007 176.300 0.012 0.000 1.128 331 D CA -1.170 52.834 54.000 0.005 0.000 0.859 331 D CB 1.272 42.075 40.800 0.005 0.000 1.169 331 D HN 0.387 nan 8.370 nan 0.000 0.481 332 P HA -0.155 nan 4.420 nan 0.000 0.218 332 P C 1.153 178.479 177.300 0.043 0.000 1.148 332 P CA 1.015 64.131 63.100 0.028 0.000 0.822 332 P CB 0.306 32.016 31.700 0.017 0.000 0.784 333 R N -0.285 120.240 120.500 0.041 0.000 2.092 333 R HA -0.028 4.315 4.340 0.006 0.000 0.231 333 R C 2.402 178.744 176.300 0.070 0.000 1.119 333 R CA 1.055 57.194 56.100 0.065 0.000 0.970 333 R CB -0.974 29.360 30.300 0.056 0.000 0.864 333 R HN 0.124 nan 8.270 nan 0.000 0.440 334 V N 0.662 120.592 119.914 0.027 0.000 2.295 334 V HA -0.233 3.891 4.120 0.006 0.000 0.246 334 V C 2.188 178.273 176.094 -0.014 0.000 1.049 334 V CA 2.211 64.503 62.300 -0.014 0.000 1.024 334 V CB -0.673 31.122 31.823 -0.046 0.000 0.648 334 V HN 0.377 nan 8.190 nan 0.000 0.447 335 T N -0.253 114.313 114.554 0.021 0.000 2.720 335 T HA -0.261 4.093 4.350 0.006 0.000 0.268 335 T C 1.986 176.827 174.700 0.234 0.000 1.037 335 T CA 1.750 63.902 62.100 0.087 0.000 1.144 335 T CB -0.337 68.607 68.868 0.127 0.000 0.864 335 T HN 0.378 nan 8.240 nan 0.000 0.444 336 R N 0.654 121.282 120.500 0.212 0.000 2.328 336 R HA 0.080 4.424 4.340 0.006 0.000 0.207 336 R C 1.935 178.551 176.300 0.526 0.000 1.056 336 R CA 0.921 57.209 56.100 0.315 0.000 1.016 336 R CB -0.105 30.307 30.300 0.186 0.000 0.872 336 R HN 0.415 nan 8.270 nan 0.000 0.471 337 A N 0.820 123.817 122.820 0.295 0.000 1.999 337 A HA 0.007 4.331 4.320 0.006 0.000 0.200 337 A C 1.707 179.322 177.584 0.051 0.000 1.363 337 A CA 0.229 52.340 52.037 0.122 0.000 0.844 337 A CB -0.039 18.888 19.000 -0.122 0.000 0.954 337 A HN 0.361 nan 8.150 nan 0.000 0.481 338 K N -1.292 119.075 120.400 -0.056 0.000 2.152 338 K HA -0.184 4.140 4.320 0.006 0.000 0.206 338 K C 1.527 178.088 176.600 -0.067 0.000 1.048 338 K CA 1.895 58.038 56.287 -0.240 0.000 0.933 338 K CB -0.506 31.586 32.500 -0.680 0.000 0.721 338 K HN 0.402 nan 8.250 nan 0.000 0.447 339 Y N 0.070 120.472 120.300 0.171 0.000 2.365 339 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 339 Y C 2.123 178.128 175.900 0.176 0.000 1.119 339 Y CA 0.369 58.670 58.100 0.335 0.000 1.203 339 Y CB -0.343 38.354 38.460 0.394 0.000 1.026 339 Y HN 0.073 nan 8.280 nan 0.000 0.549 340 F N 0.790 120.757 119.950 0.029 0.000 2.065 340 F HA -0.281 4.249 4.527 0.005 0.000 0.298 340 F C 1.986 177.578 175.800 -0.347 0.000 1.112 340 F CA 1.604 59.244 58.000 -0.599 0.000 1.212 340 F CB -0.852 37.841 39.000 -0.512 0.000 0.975 340 F HN -0.039 nan 8.300 nan 0.000 0.476 341 I N 0.104 120.418 120.570 -0.426 0.000 2.335 341 I HA -0.298 3.876 4.170 0.006 0.000 0.251 341 I C 2.752 178.778 176.117 -0.152 0.000 1.129 341 I CA 1.449 62.485 61.300 -0.440 0.000 1.402 341 I CB -0.590 37.298 38.000 -0.186 0.000 1.069 341 I HN 0.195 nan 8.210 nan 0.000 0.424 342 R N 1.135 121.638 120.500 0.005 0.000 2.062 342 R HA -0.170 4.174 4.340 0.006 0.000 0.231 342 R C 1.814 178.119 176.300 0.009 0.000 1.136 342 R CA 1.853 57.998 56.100 0.075 0.000 0.948 342 R CB -0.210 30.176 30.300 0.143 0.000 0.845 342 R HN 0.306 nan 8.270 nan 0.000 0.430 343 D N 0.715 121.093 120.400 -0.037 0.000 2.221 343 D HA -0.161 4.483 4.640 0.006 0.000 0.204 343 D C 1.689 177.879 176.300 -0.183 0.000 0.982 343 D CA 0.899 54.858 54.000 -0.068 0.000 0.857 343 D CB -0.051 40.739 40.800 -0.017 0.000 0.934 343 D HN 0.315 nan 8.370 nan 0.000 0.475 344 E N -0.060 119.919 120.200 -0.369 0.000 2.153 344 E HA -0.134 4.220 4.350 0.006 0.000 0.194 344 E C 1.980 178.326 176.600 -0.422 0.000 0.988 344 E CA 0.581 56.696 56.400 -0.476 0.000 0.811 344 E CB -0.273 28.974 29.700 -0.754 0.000 0.746 344 E HN 0.404 nan 8.360 nan 0.000 0.466 345 F N 0.320 120.113 119.950 -0.261 0.000 2.262 345 F HA 0.048 4.578 4.527 0.005 0.000 0.292 345 F C 2.340 178.005 175.800 -0.225 0.000 1.081 345 F CA 0.316 58.146 58.000 -0.283 0.000 1.355 345 F CB -0.394 38.289 39.000 -0.528 0.000 1.069 345 F HN -0.086 nan 8.300 nan 0.000 0.506 346 L N -0.177 121.019 121.223 -0.045 0.000 2.079 346 L HA -0.251 4.092 4.340 0.006 0.000 0.210 346 L C 2.470 179.258 176.870 -0.136 0.000 1.081 346 L CA 1.421 56.194 54.840 -0.112 0.000 0.752 346 L CB -0.623 41.389 42.059 -0.078 0.000 0.896 346 L HN 0.084 nan 8.230 nan 0.000 0.433 347 R N 0.012 120.448 120.500 -0.106 0.000 2.127 347 R HA -0.139 4.205 4.340 0.006 0.000 0.238 347 R C 2.214 178.439 176.300 -0.126 0.000 1.134 347 R CA 1.278 57.322 56.100 -0.094 0.000 0.975 347 R CB -0.348 29.908 30.300 -0.073 0.000 0.865 347 R HN 0.388 nan 8.270 nan 0.000 0.447 348 I N 0.450 120.937 120.570 -0.139 0.000 2.439 348 I HA -0.198 3.976 4.170 0.006 0.000 0.251 348 I C 2.151 177.960 176.117 -0.513 0.000 1.139 348 I CA 1.271 62.463 61.300 -0.180 0.000 1.438 348 I CB -0.185 37.809 38.000 -0.010 0.000 1.085 348 I HN 0.191 nan 8.210 nan 0.000 0.427 349 S N -1.286 113.996 115.700 -0.698 0.000 2.528 349 S HA 0.018 4.492 4.470 0.006 0.000 0.219 349 S C 1.635 175.885 174.600 -0.583 0.000 0.985 349 S CA 0.457 57.758 58.200 -1.497 0.000 0.914 349 S CB -0.174 62.099 63.200 -1.544 0.000 0.776 349 S HN 0.275 nan 8.310 nan 0.000 0.526 350 T N 1.782 116.170 114.554 -0.276 0.000 3.051 350 T HA 0.396 4.750 4.350 0.006 0.000 0.255 350 T C 2.071 176.765 174.700 -0.010 0.000 1.085 350 T CA 0.618 62.670 62.100 -0.079 0.000 1.109 350 T CB -0.223 68.609 68.868 -0.060 0.000 0.921 350 T HN 0.540 nan 8.240 nan 0.000 0.488 351 A N 1.915 124.713 122.820 -0.037 0.000 1.972 351 A HA 0.114 4.438 4.320 0.006 0.000 0.219 351 A C 1.688 179.323 177.584 0.084 0.000 1.169 351 A CA 1.489 53.535 52.037 0.016 0.000 0.635 351 A CB -0.232 18.767 19.000 -0.002 0.000 0.810 351 A HN 0.584 nan 8.150 nan 0.000 0.446 352 S N -4.076 111.731 115.700 0.179 0.000 3.070 352 S HA 0.547 5.020 4.470 0.006 0.000 0.320 352 S C 0.394 175.252 174.600 0.430 0.000 1.215 352 S CA 0.151 58.505 58.200 0.256 0.000 0.956 352 S CB 0.203 63.549 63.200 0.244 0.000 1.337 352 S HN 1.957 nan 8.310 nan 0.000 0.639 353 G N 1.402 110.414 108.800 0.354 0.000 2.292 353 G HA2 0.002 3.966 3.960 0.006 0.000 0.221 353 G HA3 0.002 3.966 3.960 0.006 0.000 0.221 353 G C -1.096 173.963 174.900 0.265 0.000 0.657 353 G CA 0.287 45.604 45.100 0.362 0.000 1.036 353 G HN 0.735 nan 8.290 nan 0.000 0.309 354 D N 1.024 121.474 120.400 0.083 0.000 2.505 354 D HA 0.540 5.184 4.640 0.006 0.000 0.249 354 D C 1.225 177.486 176.300 -0.065 0.000 1.082 354 D CA 0.644 54.669 54.000 0.041 0.000 0.839 354 D CB 1.261 42.106 40.800 0.075 0.000 1.317 354 D HN 1.242 nan 8.370 nan 0.000 0.497 355 G N 2.668 111.378 108.800 -0.151 0.000 2.451 355 G HA2 -0.421 3.543 3.960 0.006 0.000 0.253 355 G HA3 -0.421 3.543 3.960 0.006 0.000 0.253 355 G C 1.213 175.976 174.900 -0.227 0.000 1.033 355 G CA 0.419 45.446 45.100 -0.121 0.000 0.633 355 G HN 0.531 nan 8.290 nan 0.000 0.537 356 R N 0.508 120.860 120.500 -0.248 0.000 2.210 356 R HA 0.208 4.552 4.340 0.006 0.000 0.203 356 R C 1.019 177.161 176.300 -0.263 0.000 1.010 356 R CA 1.224 57.172 56.100 -0.252 0.000 1.008 356 R CB 0.029 30.142 30.300 -0.310 0.000 0.923 356 R HN 0.905 nan 8.270 nan 0.000 0.469 357 H N -4.024 114.708 119.070 -0.564 0.000 3.024 357 H HA 0.342 4.902 4.556 0.007 0.000 0.324 357 H C -1.658 173.296 175.328 -0.623 0.000 1.347 357 H CA -1.217 54.517 56.048 -0.523 0.000 1.182 357 H CB 0.761 30.215 29.762 -0.513 0.000 1.889 357 H HN -0.244 nan 8.280 nan 0.000 0.528 358 Y N -0.102 120.209 120.300 0.018 0.000 2.698 358 Y HA 0.604 5.158 4.550 0.007 0.000 0.332 358 Y C -0.470 175.391 175.900 -0.065 0.000 1.119 358 Y CA -1.119 56.964 58.100 -0.029 0.000 1.109 358 Y CB 2.005 40.322 38.460 -0.239 0.000 1.308 358 Y HN 0.896 nan 8.280 nan 0.000 0.499 359 C N 1.136 120.393 119.300 -0.072 0.000 2.498 359 C HA 0.741 5.205 4.460 0.006 0.000 0.316 359 C C -1.717 172.994 174.990 -0.465 0.000 1.209 359 C CA -0.830 58.114 59.018 -0.122 0.000 1.518 359 C CB -0.627 27.077 27.740 -0.060 0.000 2.147 359 C HN 0.660 nan 8.230 nan 0.000 0.483 360 Y N 4.778 125.073 120.300 -0.009 0.000 2.426 360 Y HA 0.390 4.943 4.550 0.005 0.000 0.325 360 Y C -2.155 173.576 175.900 -0.281 0.000 0.989 360 Y CA -2.448 55.576 58.100 -0.127 0.000 1.284 360 Y CB 0.591 39.019 38.460 -0.054 0.000 1.104 360 Y HN 0.538 nan 8.280 nan 0.000 0.481 361 P HA 0.070 nan 4.420 nan 0.000 0.267 361 P C -0.684 176.258 177.300 -0.596 0.000 1.200 361 P CA 0.486 63.355 63.100 -0.384 0.000 0.772 361 P CB 0.492 31.960 31.700 -0.388 0.000 0.855 362 H N 2.052 120.983 119.070 -0.232 0.000 3.221 362 H HA 0.183 4.742 4.556 0.005 0.000 0.324 362 H C -0.607 174.683 175.328 -0.062 0.000 1.212 362 H CA -0.456 55.550 56.048 -0.071 0.000 1.624 362 H CB -0.117 29.835 29.762 0.317 0.000 1.899 362 H HN 0.252 nan 8.280 nan 0.000 0.538 363 F N 2.679 122.704 119.950 0.124 0.000 2.578 363 F HA 0.198 4.733 4.527 0.013 0.000 0.381 363 F C 1.514 177.330 175.800 0.027 0.000 1.069 363 F CA 0.285 58.298 58.000 0.022 0.000 1.231 363 F CB 0.453 39.415 39.000 -0.064 0.000 1.086 363 F HN 0.322 nan 8.300 nan 0.000 0.564 364 T N -0.356 114.285 114.554 0.144 0.000 2.841 364 T HA 0.570 4.924 4.350 0.006 0.000 0.296 364 T C -1.290 173.376 174.700 -0.058 0.000 1.166 364 T CA -1.008 61.078 62.100 -0.025 0.000 1.007 364 T CB 1.722 70.443 68.868 -0.244 0.000 1.253 364 T HN 0.721 nan 8.240 nan 0.000 0.511 365 C N 1.864 121.095 119.300 -0.115 0.000 2.801 365 C HA 0.771 5.234 4.460 0.006 0.000 0.296 365 C C 1.818 176.713 174.990 -0.158 0.000 1.054 365 C CA 0.098 59.049 59.018 -0.111 0.000 1.442 365 C CB -0.976 26.714 27.740 -0.084 0.000 1.860 365 C HN 1.174 nan 8.230 nan 0.000 0.459 366 A N 3.106 125.822 122.820 -0.174 0.000 1.958 366 A HA -0.164 4.160 4.320 0.006 0.000 0.221 366 A C 1.918 179.390 177.584 -0.186 0.000 1.178 366 A CA 2.712 54.630 52.037 -0.198 0.000 0.642 366 A CB -0.578 18.320 19.000 -0.170 0.000 0.816 366 A HN 1.768 nan 8.150 nan 0.000 0.453 367 V N -2.638 117.175 119.914 -0.167 0.000 3.510 367 V HA 0.095 4.219 4.120 0.006 0.000 0.270 367 V C 0.422 176.421 176.094 -0.158 0.000 1.201 367 V CA 0.985 63.178 62.300 -0.179 0.000 1.166 367 V CB -0.482 31.220 31.823 -0.202 0.000 0.825 367 V HN 0.440 nan 8.190 nan 0.000 0.484 368 D N 0.768 121.081 120.400 -0.144 0.000 2.473 368 D HA 0.221 4.865 4.640 0.006 0.000 0.226 368 D C 1.105 177.326 176.300 -0.132 0.000 1.089 368 D CA 0.096 54.024 54.000 -0.120 0.000 0.883 368 D CB 1.651 42.393 40.800 -0.096 0.000 1.029 368 D HN 0.217 nan 8.370 nan 0.000 0.517 369 T N 2.298 116.773 114.554 -0.133 0.000 2.803 369 T HA -0.143 4.211 4.350 0.006 0.000 0.269 369 T C 1.352 175.980 174.700 -0.119 0.000 1.052 369 T CA 0.994 63.006 62.100 -0.146 0.000 1.136 369 T CB 0.232 69.016 68.868 -0.139 0.000 0.864 369 T HN 0.440 nan 8.240 nan 0.000 0.467 370 E N 0.916 121.062 120.200 -0.089 0.000 2.347 370 E HA -0.004 4.350 4.350 0.006 0.000 0.196 370 E C 1.882 178.448 176.600 -0.056 0.000 1.008 370 E CA 0.517 56.879 56.400 -0.063 0.000 0.852 370 E CB -0.240 29.432 29.700 -0.046 0.000 0.783 370 E HN 0.513 nan 8.360 nan 0.000 0.505 371 N N 0.991 119.646 118.700 -0.076 0.000 2.333 371 N HA -0.082 4.662 4.740 0.006 0.000 0.183 371 N C 1.772 177.226 175.510 -0.095 0.000 1.030 371 N CA 0.743 53.751 53.050 -0.070 0.000 0.867 371 N CB 0.019 38.459 38.487 -0.078 0.000 1.027 371 N HN 0.105 nan 8.380 nan 0.000 0.435 372 I N -0.368 120.111 120.570 -0.152 0.000 2.567 372 I HA -0.006 4.168 4.170 0.006 0.000 0.257 372 I C 2.188 178.248 176.117 -0.095 0.000 1.184 372 I CA 1.124 62.304 61.300 -0.199 0.000 1.451 372 I CB -0.664 37.159 38.000 -0.294 0.000 1.089 372 I HN 0.134 nan 8.210 nan 0.000 0.441 373 R N 1.473 121.928 120.500 -0.076 0.000 2.075 373 R HA -0.145 4.199 4.340 0.006 0.000 0.232 373 R C 2.540 178.876 176.300 0.060 0.000 1.126 373 R CA 1.334 57.431 56.100 -0.005 0.000 0.963 373 R CB -0.243 30.033 30.300 -0.039 0.000 0.858 373 R HN 0.521 nan 8.270 nan 0.000 0.435 374 R N 0.756 121.268 120.500 0.021 0.000 2.078 374 R HA -0.115 4.229 4.340 0.006 0.000 0.224 374 R C 2.307 178.629 176.300 0.037 0.000 1.149 374 R CA 2.212 58.331 56.100 0.032 0.000 0.916 374 R CB -0.748 29.565 30.300 0.022 0.000 0.821 374 R HN 0.212 nan 8.270 nan 0.000 0.434 375 V N -0.767 119.154 119.914 0.010 0.000 2.439 375 V HA -0.235 3.888 4.120 0.006 0.000 0.253 375 V C 2.189 178.268 176.094 -0.025 0.000 1.074 375 V CA 2.059 64.333 62.300 -0.043 0.000 1.076 375 V CB -1.188 30.583 31.823 -0.087 0.000 0.664 375 V HN 0.383 nan 8.190 nan 0.000 0.461 376 F N 4.391 124.286 119.950 -0.092 0.000 2.146 376 F HA -0.074 4.456 4.527 0.005 0.000 0.298 376 F C 2.243 178.046 175.800 0.005 0.000 1.096 376 F CA 1.769 59.762 58.000 -0.012 0.000 1.275 376 F CB -0.824 38.179 39.000 0.005 0.000 1.008 376 F HN 0.530 nan 8.300 nan 0.000 0.480 377 N N -0.443 118.242 118.700 -0.025 0.000 2.513 377 N HA -0.226 4.518 4.740 0.006 0.000 0.187 377 N C 1.447 176.876 175.510 -0.135 0.000 1.056 377 N CA 1.615 54.602 53.050 -0.104 0.000 0.907 377 N CB -0.896 37.588 38.487 -0.004 0.000 0.954 377 N HN 0.422 nan 8.380 nan 0.000 0.445 378 D N -0.217 120.109 120.400 -0.123 0.000 2.216 378 D HA 0.023 4.667 4.640 0.006 0.000 0.208 378 D C 0.941 177.151 176.300 -0.151 0.000 0.960 378 D CA 0.419 54.367 54.000 -0.087 0.000 0.861 378 D CB -0.212 40.591 40.800 0.005 0.000 0.985 378 D HN 0.318 nan 8.370 nan 0.000 0.493 379 C N 0.787 119.954 119.300 -0.223 0.000 2.437 379 C HA 0.082 4.546 4.460 0.006 0.000 0.283 379 C C 2.566 177.404 174.990 -0.252 0.000 1.424 379 C CA 0.167 59.063 59.018 -0.202 0.000 1.782 379 C CB -1.068 26.624 27.740 -0.080 0.000 1.833 379 C HN 0.323 nan 8.230 nan 0.000 0.532 380 R N 0.775 121.084 120.500 -0.319 0.000 2.140 380 R HA -0.018 4.325 4.340 0.006 0.000 0.213 380 R C 0.927 177.145 176.300 -0.136 0.000 1.059 380 R CA 0.992 56.966 56.100 -0.209 0.000 1.000 380 R CB -0.212 29.947 30.300 -0.235 0.000 0.910 380 R HN 0.454 nan 8.270 nan 0.000 0.455 381 D N 0.110 120.428 120.400 -0.136 0.000 2.336 381 D HA 0.109 4.753 4.640 0.006 0.000 0.229 381 D C 0.243 176.462 176.300 -0.136 0.000 1.061 381 D CA 0.523 54.461 54.000 -0.103 0.000 0.875 381 D CB 0.269 41.026 40.800 -0.073 0.000 0.904 381 D HN 0.142 nan 8.370 nan 0.000 0.525 382 I N 0.000 120.453 120.570 -0.195 0.000 2.984 382 I HA 0.000 4.174 4.170 0.006 0.000 0.288 382 I CA 0.000 61.135 61.300 -0.275 0.000 1.566 382 I CB 0.000 37.715 38.000 -0.476 0.000 1.214 382 I HN 0.000 nan 8.210 nan 0.000 0.494