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 3maa_1_C DATA FIRST_RESID 39 DATA SEQUENCE ATHRLLLLGA GESGKSTIVK QMRILHVNXX XXXXXXXXXX XXXXXXXGEK 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 CRDIIQR 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 0.000 177.354 177.584 -0.384 0.000 1.274 39 A CA 0.000 51.901 52.037 -0.227 0.000 0.836 39 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 40 T N 1.082 115.360 114.554 -0.461 0.000 2.823 40 T HA 0.589 4.938 4.350 -0.001 0.000 0.279 40 T C -1.163 173.174 174.700 -0.605 0.000 0.998 40 T CA -0.168 61.690 62.100 -0.403 0.000 0.994 40 T CB 0.421 69.197 68.868 -0.153 0.000 0.960 40 T HN 0.288 nan 8.240 nan 0.000 0.448 41 H N 4.017 123.016 119.070 -0.118 0.000 2.541 41 H HA 0.267 4.822 4.556 -0.001 0.000 0.246 41 H C -0.265 175.156 175.328 0.156 0.000 1.341 41 H CA -0.743 55.290 56.048 -0.024 0.000 1.469 41 H CB 0.507 30.212 29.762 -0.095 0.000 1.472 41 H HN 0.333 nan 8.280 nan 0.000 0.503 42 R N 1.855 122.487 120.500 0.221 0.000 2.543 42 R HA 0.076 4.416 4.340 -0.001 0.000 0.348 42 R C 0.005 176.491 176.300 0.309 0.000 0.981 42 R CA 0.171 56.457 56.100 0.309 0.000 1.019 42 R CB -0.202 30.169 30.300 0.119 0.000 0.944 42 R HN 0.423 nan 8.270 nan 0.000 0.425 43 L N 4.683 126.170 121.223 0.441 0.000 2.366 43 L HA 0.354 4.693 4.340 -0.001 0.000 0.266 43 L C -1.216 175.860 176.870 0.344 0.000 1.010 43 L CA -1.225 53.815 54.840 0.333 0.000 0.879 43 L CB 0.946 43.213 42.059 0.346 0.000 1.228 43 L HN 0.475 nan 8.230 nan 0.000 0.439 44 L N 4.885 126.237 121.223 0.215 0.000 2.350 44 L HA 0.478 4.817 4.340 -0.001 0.000 0.275 44 L C -1.243 175.666 176.870 0.065 0.000 1.099 44 L CA 0.191 55.131 54.840 0.166 0.000 0.808 44 L CB 1.371 43.434 42.059 0.005 0.000 1.149 44 L HN 0.524 nan 8.230 nan 0.000 0.442 45 L N 6.340 127.588 121.223 0.042 0.000 2.316 45 L HA 0.502 4.842 4.340 -0.001 0.000 0.280 45 L C -1.030 175.769 176.870 -0.118 0.000 1.006 45 L CA -0.398 54.435 54.840 -0.013 0.000 0.836 45 L CB 1.061 43.143 42.059 0.038 0.000 1.221 45 L HN 0.699 nan 8.230 nan 0.000 0.418 46 L N 3.191 124.338 121.223 -0.127 0.000 2.286 46 L HA 1.015 5.355 4.340 -0.001 0.000 0.265 46 L C 0.199 176.997 176.870 -0.121 0.000 1.012 46 L CA -0.837 53.864 54.840 -0.231 0.000 0.818 46 L CB 1.974 43.877 42.059 -0.260 0.000 1.337 46 L HN 0.596 nan 8.230 nan 0.000 0.438 47 G N -0.657 108.121 108.800 -0.037 0.000 2.340 47 G HA2 0.487 4.446 3.960 -0.001 0.000 0.300 47 G HA3 0.487 4.446 3.960 -0.001 0.000 0.300 47 G C -1.140 173.846 174.900 0.144 0.000 1.488 47 G CA -0.205 44.743 45.100 -0.254 0.000 0.878 47 G HN 0.834 nan 8.290 nan 0.000 0.618 48 A N -0.496 122.369 122.820 0.075 0.000 2.250 48 A HA 0.644 4.963 4.320 -0.001 0.000 0.284 48 A C 1.406 179.068 177.584 0.131 0.000 1.269 48 A CA 0.888 53.023 52.037 0.163 0.000 0.834 48 A CB -0.497 18.578 19.000 0.124 0.000 1.146 48 A HN 2.289 nan 8.150 nan 0.000 0.509 49 G N -1.727 107.138 108.800 0.108 0.000 2.378 49 G HA2 0.442 4.401 3.960 -0.001 0.000 0.255 49 G HA3 0.442 4.401 3.960 -0.001 0.000 0.255 49 G C 0.002 174.930 174.900 0.046 0.000 1.270 49 G CA 0.413 45.561 45.100 0.081 0.000 0.876 49 G HN 0.870 nan 8.290 nan 0.000 0.521 50 E N 0.702 120.924 120.200 0.037 0.000 2.586 50 E HA -0.306 4.044 4.350 -0.001 0.000 0.259 50 E C 1.795 178.391 176.600 -0.006 0.000 1.107 50 E CA 0.555 56.961 56.400 0.009 0.000 0.754 50 E CB -1.501 28.196 29.700 -0.005 0.000 1.335 50 E HN 0.672 nan 8.360 nan 0.000 0.411 51 S N -0.978 114.718 115.700 -0.006 0.000 2.402 51 S HA 0.063 4.532 4.470 -0.001 0.000 0.229 51 S C 1.646 176.222 174.600 -0.040 0.000 1.021 51 S CA 0.718 58.895 58.200 -0.039 0.000 0.974 51 S CB 0.488 63.637 63.200 -0.084 0.000 0.800 51 S HN 0.990 nan 8.310 nan 0.000 0.484 52 G N 0.793 109.579 108.800 -0.024 0.000 2.148 52 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.120 52 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.120 52 G C 0.544 175.437 174.900 -0.011 0.000 1.034 52 G CA 0.102 45.187 45.100 -0.025 0.000 0.710 52 G HN 0.395 nan 8.290 nan 0.000 0.495 53 K N 0.926 121.330 120.400 0.007 0.000 1.965 53 K HA -0.055 4.264 4.320 -0.001 0.000 0.214 53 K C 2.758 179.373 176.600 0.025 0.000 1.046 53 K CA 1.799 58.100 56.287 0.023 0.000 0.944 53 K CB -0.380 32.143 32.500 0.039 0.000 0.726 53 K HN 0.553 nan 8.250 nan 0.000 0.441 54 S N 0.644 116.367 115.700 0.039 0.000 2.584 54 S HA -0.071 4.398 4.470 -0.001 0.000 0.240 54 S C 1.561 176.158 174.600 -0.003 0.000 0.975 54 S CA 1.257 59.479 58.200 0.036 0.000 0.949 54 S CB -0.457 62.777 63.200 0.057 0.000 0.761 54 S HN 0.194 nan 8.310 nan 0.000 0.536 55 T N 2.030 116.574 114.554 -0.016 0.000 2.976 55 T HA 0.287 4.636 4.350 -0.001 0.000 0.257 55 T C 1.668 176.329 174.700 -0.065 0.000 1.051 55 T CA 0.583 62.658 62.100 -0.042 0.000 1.141 55 T CB -0.202 68.638 68.868 -0.047 0.000 0.881 55 T HN 0.362 nan 8.240 nan 0.000 0.461 56 I N 0.961 121.499 120.570 -0.053 0.000 2.233 56 I HA -0.117 4.052 4.170 -0.001 0.000 0.243 56 I C 2.495 178.550 176.117 -0.104 0.000 1.093 56 I CA 0.703 61.955 61.300 -0.080 0.000 1.380 56 I CB -0.506 37.487 38.000 -0.011 0.000 1.067 56 I HN 0.051 nan 8.210 nan 0.000 0.413 57 V N 1.413 121.296 119.914 -0.052 0.000 2.236 57 V HA -0.428 3.691 4.120 -0.001 0.000 0.255 57 V C 2.493 178.531 176.094 -0.094 0.000 1.068 57 V CA 2.259 64.532 62.300 -0.046 0.000 1.044 57 V CB -0.774 31.055 31.823 0.009 0.000 0.653 57 V HN 0.404 nan 8.190 nan 0.000 0.448 58 K N -0.826 119.526 120.400 -0.080 0.000 2.015 58 K HA -0.283 4.036 4.320 -0.001 0.000 0.220 58 K C 2.320 178.841 176.600 -0.132 0.000 1.055 58 K CA 2.218 58.451 56.287 -0.090 0.000 0.951 58 K CB -0.377 32.081 32.500 -0.069 0.000 0.725 58 K HN 0.479 nan 8.250 nan 0.000 0.449 59 Q N -0.128 119.582 119.800 -0.150 0.000 2.045 59 Q HA -0.186 4.154 4.340 -0.001 0.000 0.206 59 Q C 2.095 177.939 176.000 -0.260 0.000 0.991 59 Q CA 1.392 57.084 55.803 -0.185 0.000 0.851 59 Q CB -0.311 28.317 28.738 -0.183 0.000 0.911 59 Q HN 0.402 nan 8.270 nan 0.000 0.418 60 M N 0.051 119.443 119.600 -0.346 0.000 2.260 60 M HA -0.163 4.317 4.480 -0.001 0.000 0.261 60 M C 1.981 177.969 176.300 -0.519 0.000 1.066 60 M CA 1.350 56.294 55.300 -0.593 0.000 1.082 60 M CB -0.884 31.192 32.600 -0.873 0.000 1.388 60 M HN 0.197 nan 8.290 nan 0.000 0.419 61 R N -0.038 120.283 120.500 -0.299 0.000 2.080 61 R HA -0.020 4.320 4.340 -0.001 0.000 0.222 61 R C 2.083 178.281 176.300 -0.171 0.000 1.107 61 R CA 0.639 56.623 56.100 -0.194 0.000 0.980 61 R CB 0.166 30.397 30.300 -0.114 0.000 0.879 61 R HN 0.172 nan 8.270 nan 0.000 0.439 62 I N 1.392 121.860 120.570 -0.171 0.000 2.163 62 I HA -0.289 3.881 4.170 -0.001 0.000 0.243 62 I C 2.281 178.276 176.117 -0.202 0.000 1.085 62 I CA 1.474 62.681 61.300 -0.154 0.000 1.347 62 I CB -0.946 36.972 38.000 -0.137 0.000 1.044 62 I HN 0.269 nan 8.210 nan 0.000 0.408 63 L N -0.690 120.358 121.223 -0.292 0.000 2.068 63 L HA -0.144 4.195 4.340 -0.001 0.000 0.204 63 L C 1.984 178.502 176.870 -0.586 0.000 1.076 63 L CA 1.148 55.700 54.840 -0.480 0.000 0.753 63 L CB -0.357 41.328 42.059 -0.624 0.000 0.910 63 L HN 0.343 nan 8.230 nan 0.000 0.439 64 H N -2.019 116.918 119.070 -0.223 0.000 2.923 64 H HA 0.358 4.914 4.556 -0.001 0.000 0.268 64 H C -0.478 174.810 175.328 -0.066 0.000 1.148 64 H CA 0.053 56.016 56.048 -0.141 0.000 1.146 64 H CB 0.941 30.584 29.762 -0.198 0.000 1.607 64 H HN 0.007 nan 8.280 nan 0.000 0.566 65 V N 1.876 121.775 119.914 -0.024 0.000 2.680 65 V HA 0.136 4.256 4.120 -0.001 0.000 0.309 65 V C 0.613 176.700 176.094 -0.012 0.000 1.052 65 V CA -1.219 61.086 62.300 0.009 0.000 0.908 65 V CB 2.192 34.016 31.823 0.001 0.000 1.001 65 V HN 0.258 nan 8.190 nan 0.000 0.431 87 E N -0.210 119.968 120.200 -0.037 0.000 4.129 87 E HA 0.251 4.601 4.350 -0.001 0.000 0.222 87 E C 0.759 177.334 176.600 -0.042 0.000 1.179 87 E CA -0.911 55.466 56.400 -0.038 0.000 1.334 87 E CB 0.519 30.202 29.700 -0.029 0.000 1.202 87 E HN 0.320 nan 8.360 nan 0.000 0.428 88 K N 0.664 121.033 120.400 -0.053 0.000 2.589 88 K HA -0.099 4.221 4.320 -0.001 0.000 0.195 88 K C 1.595 178.161 176.600 -0.057 0.000 1.042 88 K CA 0.949 57.202 56.287 -0.056 0.000 0.940 88 K CB -0.204 32.252 32.500 -0.073 0.000 0.776 88 K HN 0.393 nan 8.250 nan 0.000 0.487 89 A N 1.023 123.810 122.820 -0.055 0.000 2.084 89 A HA -0.228 4.091 4.320 -0.001 0.000 0.221 89 A C 2.299 179.868 177.584 -0.025 0.000 1.161 89 A CA 2.189 54.198 52.037 -0.047 0.000 0.653 89 A CB -0.812 18.164 19.000 -0.039 0.000 0.802 89 A HN 0.410 nan 8.150 nan 0.000 0.457 90 T N -1.042 113.500 114.554 -0.020 0.000 2.812 90 T HA -0.097 4.253 4.350 -0.001 0.000 0.264 90 T C 1.865 176.564 174.700 -0.000 0.000 1.042 90 T CA 1.516 63.612 62.100 -0.008 0.000 1.140 90 T CB -0.277 68.585 68.868 -0.010 0.000 0.870 90 T HN 0.430 nan 8.240 nan 0.000 0.445 91 K N 0.975 121.372 120.400 -0.006 0.000 2.442 91 K HA 0.009 4.329 4.320 -0.001 0.000 0.198 91 K C 2.108 178.729 176.600 0.036 0.000 1.042 91 K CA 0.583 56.878 56.287 0.013 0.000 0.958 91 K CB -0.269 32.233 32.500 0.004 0.000 0.766 91 K HN 0.363 nan 8.250 nan 0.000 0.474 92 V N 0.912 120.836 119.914 0.017 0.000 2.229 92 V HA -0.265 3.855 4.120 -0.001 0.000 0.243 92 V C 2.471 178.587 176.094 0.037 0.000 1.042 92 V CA 1.808 64.138 62.300 0.050 0.000 1.000 92 V CB -0.700 31.140 31.823 0.028 0.000 0.637 92 V HN 0.223 nan 8.190 nan 0.000 0.446 93 Q N 0.712 120.514 119.800 0.003 0.000 2.182 93 Q HA -0.304 4.036 4.340 -0.001 0.000 0.213 93 Q C 1.804 177.808 176.000 0.006 0.000 1.000 93 Q CA 2.613 58.404 55.803 -0.021 0.000 0.889 93 Q CB -0.654 28.092 28.738 0.014 0.000 0.932 93 Q HN 0.684 nan 8.270 nan 0.000 0.415 94 D N -0.784 119.642 120.400 0.043 0.000 2.117 94 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 94 D C 1.977 178.340 176.300 0.106 0.000 0.982 94 D CA 1.356 55.396 54.000 0.067 0.000 0.828 94 D CB -0.187 40.647 40.800 0.057 0.000 0.967 94 D HN 0.377 nan 8.370 nan 0.000 0.464 95 I N 1.157 121.819 120.570 0.153 0.000 2.099 95 I HA -0.294 3.876 4.170 -0.001 0.000 0.239 95 I C 2.425 178.669 176.117 0.211 0.000 1.066 95 I CA 1.254 62.731 61.300 0.296 0.000 1.324 95 I CB -0.157 38.042 38.000 0.332 0.000 1.037 95 I HN -0.078 nan 8.210 nan 0.000 0.401 96 K N 0.770 121.202 120.400 0.054 0.000 2.032 96 K HA -0.290 4.030 4.320 -0.001 0.000 0.218 96 K C 1.807 178.453 176.600 0.078 0.000 1.054 96 K CA 2.567 58.782 56.287 -0.120 0.000 0.941 96 K CB -0.580 31.544 32.500 -0.626 0.000 0.720 96 K HN 0.359 nan 8.250 nan 0.000 0.449 97 N N 0.579 119.357 118.700 0.130 0.000 2.073 97 N HA -0.245 4.495 4.740 -0.001 0.000 0.199 97 N C 1.472 177.108 175.510 0.209 0.000 1.023 97 N CA 2.086 55.297 53.050 0.269 0.000 0.880 97 N CB -0.326 38.264 38.487 0.172 0.000 1.052 97 N HN 0.274 nan 8.380 nan 0.000 0.449 98 N N -0.160 118.629 118.700 0.148 0.000 2.272 98 N HA -0.130 4.610 4.740 -0.001 0.000 0.185 98 N C 1.473 177.050 175.510 0.113 0.000 1.014 98 N CA 0.434 53.533 53.050 0.081 0.000 0.870 98 N CB -0.045 38.434 38.487 -0.014 0.000 0.975 98 N HN 0.153 nan 8.380 nan 0.000 0.433 99 L N 1.501 122.853 121.223 0.215 0.000 2.007 99 L HA -0.070 4.269 4.340 -0.001 0.000 0.205 99 L C 2.083 179.102 176.870 0.250 0.000 1.073 99 L CA 1.742 56.702 54.840 0.200 0.000 0.744 99 L CB -0.724 41.462 42.059 0.212 0.000 0.898 99 L HN -0.020 nan 8.230 nan 0.000 0.435 100 K N -0.290 120.369 120.400 0.431 0.000 2.000 100 K HA -0.274 4.045 4.320 -0.001 0.000 0.218 100 K C 1.958 178.640 176.600 0.138 0.000 1.053 100 K CA 2.361 58.850 56.287 0.337 0.000 0.946 100 K CB -0.302 32.250 32.500 0.086 0.000 0.723 100 K HN 0.408 nan 8.250 nan 0.000 0.446 101 E N -0.484 119.771 120.200 0.092 0.000 2.136 101 E HA -0.307 4.043 4.350 -0.001 0.000 0.202 101 E C 1.913 178.537 176.600 0.040 0.000 1.019 101 E CA 1.508 57.933 56.400 0.040 0.000 0.819 101 E CB -0.218 29.503 29.700 0.034 0.000 0.739 101 E HN 0.508 nan 8.360 nan 0.000 0.458 102 A N 0.839 123.682 122.820 0.039 0.000 1.854 102 A HA -0.128 4.192 4.320 -0.001 0.000 0.214 102 A C 2.158 179.774 177.584 0.053 0.000 1.192 102 A CA 0.953 53.001 52.037 0.018 0.000 0.611 102 A CB -0.443 18.528 19.000 -0.049 0.000 0.832 102 A HN 0.190 nan 8.150 nan 0.000 0.442 103 I N 1.122 121.722 120.570 0.050 0.000 2.252 103 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 103 I C 2.490 178.677 176.117 0.116 0.000 1.102 103 I CA 2.044 63.395 61.300 0.086 0.000 1.385 103 I CB -0.506 37.549 38.000 0.091 0.000 1.064 103 I HN 0.628 nan 8.210 nan 0.000 0.414 104 E N -0.974 119.280 120.200 0.091 0.000 2.033 104 E HA -0.280 4.070 4.350 -0.001 0.000 0.199 104 E C 1.981 178.626 176.600 0.075 0.000 1.011 104 E CA 2.079 58.509 56.400 0.050 0.000 0.815 104 E CB -1.300 28.387 29.700 -0.021 0.000 0.755 104 E HN 0.350 nan 8.360 nan 0.000 0.451 105 T N 1.340 115.950 114.554 0.094 0.000 2.869 105 T HA -0.125 4.224 4.350 -0.001 0.000 0.270 105 T C 1.877 176.743 174.700 0.277 0.000 1.082 105 T CA 1.562 63.757 62.100 0.159 0.000 1.123 105 T CB -0.283 68.669 68.868 0.140 0.000 0.856 105 T HN 0.253 nan 8.240 nan 0.000 0.499 106 I N 0.881 121.602 120.570 0.252 0.000 2.494 106 I HA -0.056 4.114 4.170 -0.001 0.000 0.250 106 I C 2.627 178.828 176.117 0.140 0.000 1.112 106 I CA 0.495 61.978 61.300 0.305 0.000 1.438 106 I CB -0.809 37.400 38.000 0.348 0.000 1.111 106 I HN 0.119 nan 8.210 nan 0.000 0.431 107 V N 0.696 120.682 119.914 0.119 0.000 2.261 107 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 107 V C 2.805 178.906 176.094 0.011 0.000 1.047 107 V CA 1.577 63.917 62.300 0.067 0.000 1.015 107 V CB -1.662 30.205 31.823 0.073 0.000 0.642 107 V HN 0.342 nan 8.190 nan 0.000 0.446 108 A N 1.701 124.531 122.820 0.017 0.000 1.879 108 A HA -0.136 4.183 4.320 -0.001 0.000 0.222 108 A C 1.859 179.406 177.584 -0.062 0.000 1.368 108 A CA 2.823 54.853 52.037 -0.012 0.000 0.707 108 A CB -1.524 17.485 19.000 0.015 0.000 0.846 108 A HN 1.616 nan 8.150 nan 0.000 0.468 109 A N -1.580 121.162 122.820 -0.130 0.000 2.807 109 A HA 0.629 4.948 4.320 -0.001 0.000 0.307 109 A C 0.707 178.124 177.584 -0.279 0.000 1.532 109 A CA 0.032 51.917 52.037 -0.254 0.000 1.215 109 A CB -0.291 18.439 19.000 -0.451 0.000 1.127 109 A HN 0.566 nan 8.150 nan 0.000 0.543 110 M N 0.294 119.805 119.600 -0.148 0.000 2.227 110 M HA -0.018 4.461 4.480 -0.001 0.000 0.226 110 M C 2.094 178.347 176.300 -0.080 0.000 1.423 110 M CA 1.010 56.246 55.300 -0.107 0.000 1.055 110 M CB 0.168 32.737 32.600 -0.052 0.000 1.572 110 M HN 0.691 nan 8.290 nan 0.000 0.567 111 S N 1.251 116.910 115.700 -0.069 0.000 2.345 111 S HA -0.089 4.381 4.470 -0.001 0.000 0.220 111 S C 1.251 175.815 174.600 -0.061 0.000 1.031 111 S CA 1.695 59.861 58.200 -0.056 0.000 0.996 111 S CB -1.101 62.071 63.200 -0.048 0.000 0.882 111 S HN 0.451 nan 8.310 nan 0.000 0.445 112 N N 1.011 119.666 118.700 -0.075 0.000 2.635 112 N HA 0.150 4.889 4.740 -0.001 0.000 0.191 112 N C -0.004 175.463 175.510 -0.070 0.000 1.155 112 N CA 0.271 53.281 53.050 -0.067 0.000 0.927 112 N CB -0.311 38.135 38.487 -0.068 0.000 0.976 112 N HN 0.418 nan 8.380 nan 0.000 0.448 113 L N -0.235 120.937 121.223 -0.084 0.000 2.365 113 L HA 0.531 4.871 4.340 -0.001 0.000 0.267 113 L C -0.258 176.585 176.870 -0.044 0.000 1.033 113 L CA -0.803 53.992 54.840 -0.076 0.000 0.802 113 L CB 1.575 43.570 42.059 -0.107 0.000 1.267 113 L HN -0.186 nan 8.230 nan 0.000 0.457 114 V N 2.100 121.996 119.914 -0.030 0.000 2.524 114 V HA 0.397 4.516 4.120 -0.001 0.000 0.297 114 V C -2.085 174.003 176.094 -0.010 0.000 1.035 114 V CA -1.380 60.910 62.300 -0.017 0.000 0.867 114 V CB 2.070 33.886 31.823 -0.011 0.000 1.004 114 V HN 0.636 nan 8.190 nan 0.000 0.426 115 P HA 0.258 nan 4.420 nan 0.000 0.270 115 P C -2.667 174.621 177.300 -0.021 0.000 1.227 115 P CA -0.630 62.463 63.100 -0.012 0.000 0.788 115 P CB -0.081 31.615 31.700 -0.007 0.000 0.926 116 P HA 0.108 nan 4.420 nan 0.000 0.274 116 P C -1.035 176.249 177.300 -0.026 0.000 1.256 116 P CA 0.007 63.089 63.100 -0.031 0.000 0.795 116 P CB 0.610 32.294 31.700 -0.027 0.000 1.038 117 V N 1.313 121.210 119.914 -0.030 0.000 2.409 117 V HA 0.204 4.323 4.120 -0.001 0.000 0.290 117 V C 0.279 176.366 176.094 -0.012 0.000 1.017 117 V CA -0.481 61.808 62.300 -0.018 0.000 0.841 117 V CB 1.119 32.931 31.823 -0.019 0.000 1.003 117 V HN 0.472 nan 8.190 nan 0.000 0.426 118 E N 4.148 124.344 120.200 -0.006 0.000 2.229 118 E HA 0.380 4.730 4.350 -0.001 0.000 0.283 118 E C -0.511 176.092 176.600 0.004 0.000 1.030 118 E CA -0.547 55.850 56.400 -0.005 0.000 0.836 118 E CB 1.551 31.249 29.700 -0.005 0.000 1.068 118 E HN 0.505 nan 8.360 nan 0.000 0.401 119 L N 2.487 123.714 121.223 0.006 0.000 2.615 119 L HA -0.164 4.175 4.340 -0.001 0.000 0.284 119 L C 1.544 178.424 176.870 0.017 0.000 1.237 119 L CA 0.174 55.024 54.840 0.017 0.000 0.905 119 L CB 0.354 42.425 42.059 0.019 0.000 1.149 119 L HN 0.749 nan 8.230 nan 0.000 0.499 120 A N 3.775 126.606 122.820 0.019 0.000 1.940 120 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 120 A C 0.972 178.569 177.584 0.021 0.000 1.176 120 A CA 1.373 53.419 52.037 0.014 0.000 0.631 120 A CB -0.236 18.768 19.000 0.007 0.000 0.814 120 A HN 0.823 nan 8.150 nan 0.000 0.446 121 N N -0.759 117.960 118.700 0.032 0.000 2.623 121 N HA 0.246 4.985 4.740 -0.001 0.000 0.256 121 N C -2.446 173.103 175.510 0.065 0.000 1.045 121 N CA -1.372 51.706 53.050 0.045 0.000 0.863 121 N CB 1.656 40.171 38.487 0.047 0.000 1.182 121 N HN -0.120 nan 8.380 nan 0.000 0.523 122 P HA -0.261 nan 4.420 nan 0.000 0.227 122 P C 0.712 178.117 177.300 0.174 0.000 1.154 122 P CA 1.635 64.783 63.100 0.080 0.000 0.879 122 P CB 0.560 32.307 31.700 0.078 0.000 0.779 123 E N -0.951 119.363 120.200 0.191 0.000 2.017 123 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 123 E C 1.800 178.605 176.600 0.342 0.000 0.997 123 E CA 1.080 57.639 56.400 0.265 0.000 0.804 123 E CB -1.012 28.766 29.700 0.130 0.000 0.757 123 E HN 0.288 nan 8.360 nan 0.000 0.448 124 N N 0.769 119.587 118.700 0.197 0.000 2.405 124 N HA -0.215 4.524 4.740 -0.001 0.000 0.189 124 N C 1.651 177.248 175.510 0.146 0.000 1.021 124 N CA 0.973 54.123 53.050 0.167 0.000 0.891 124 N CB -0.152 38.404 38.487 0.114 0.000 0.955 124 N HN 0.155 nan 8.380 nan 0.000 0.443 125 Q N 0.460 120.318 119.800 0.096 0.000 2.181 125 Q HA -0.068 4.272 4.340 -0.001 0.000 0.205 125 Q C 1.421 177.315 176.000 -0.178 0.000 0.980 125 Q CA 1.502 57.236 55.803 -0.115 0.000 0.862 125 Q CB -0.403 28.146 28.738 -0.315 0.000 0.905 125 Q HN 0.439 nan 8.270 nan 0.000 0.429 126 F N -0.638 119.317 119.950 0.009 0.000 2.367 126 F HA 0.068 4.594 4.527 -0.001 0.000 0.298 126 F C 2.198 177.990 175.800 -0.013 0.000 1.094 126 F CA 0.714 58.713 58.000 -0.002 0.000 1.409 126 F CB -0.092 38.902 39.000 -0.010 0.000 1.064 126 F HN 0.008 nan 8.300 nan 0.000 0.528 127 R N 0.299 120.901 120.500 0.170 0.000 2.066 127 R HA -0.090 4.250 4.340 -0.001 0.000 0.232 127 R C 2.197 178.583 176.300 0.143 0.000 1.131 127 R CA 1.295 57.440 56.100 0.075 0.000 0.955 127 R CB -1.033 29.334 30.300 0.111 0.000 0.851 127 R HN 0.114 nan 8.270 nan 0.000 0.432 128 V N 2.314 122.289 119.914 0.102 0.000 2.223 128 V HA -0.370 3.750 4.120 -0.001 0.000 0.253 128 V C 1.850 177.969 176.094 0.041 0.000 1.061 128 V CA 2.290 64.629 62.300 0.064 0.000 1.035 128 V CB -0.564 31.265 31.823 0.010 0.000 0.653 128 V HN 0.336 nan 8.190 nan 0.000 0.454 129 D N -1.512 118.894 120.400 0.010 0.000 2.157 129 D HA -0.261 4.378 4.640 -0.001 0.000 0.191 129 D C 1.894 178.202 176.300 0.012 0.000 1.004 129 D CA 2.203 56.199 54.000 -0.007 0.000 0.854 129 D CB -0.404 40.384 40.800 -0.020 0.000 0.936 129 D HN 0.658 nan 8.370 nan 0.000 0.446 130 Y N 1.384 121.662 120.300 -0.037 0.000 2.081 130 Y HA -0.258 4.291 4.550 -0.001 0.000 0.280 130 Y C 2.233 178.120 175.900 -0.021 0.000 1.163 130 Y CA 1.381 59.455 58.100 -0.045 0.000 1.135 130 Y CB -0.367 38.008 38.460 -0.143 0.000 0.970 130 Y HN -0.096 nan 8.280 nan 0.000 0.498 131 I N 0.569 121.121 120.570 -0.030 0.000 2.163 131 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 131 I C 2.123 178.086 176.117 -0.257 0.000 1.085 131 I CA 1.790 63.025 61.300 -0.108 0.000 1.347 131 I CB -1.589 36.468 38.000 0.094 0.000 1.044 131 I HN 0.436 nan 8.210 nan 0.000 0.408 132 L N -0.746 120.377 121.223 -0.168 0.000 2.599 132 L HA 0.126 4.466 4.340 -0.001 0.000 0.230 132 L C 1.893 178.647 176.870 -0.193 0.000 1.141 132 L CA 0.588 55.332 54.840 -0.160 0.000 0.877 132 L CB -1.258 40.745 42.059 -0.094 0.000 1.009 132 L HN 0.028 nan 8.230 nan 0.000 0.447 133 S N -0.476 115.071 115.700 -0.255 0.000 2.603 133 S HA 0.090 4.559 4.470 -0.001 0.000 0.220 133 S C 1.471 175.883 174.600 -0.313 0.000 0.967 133 S CA 0.403 58.458 58.200 -0.242 0.000 0.920 133 S CB -0.090 62.986 63.200 -0.206 0.000 0.773 133 S HN 0.449 nan 8.310 nan 0.000 0.529 134 V N -2.278 117.377 119.914 -0.432 0.000 3.548 134 V HA 0.359 4.478 4.120 -0.001 0.000 0.279 134 V C 1.679 177.459 176.094 -0.524 0.000 1.446 134 V CA 0.206 62.196 62.300 -0.518 0.000 1.023 134 V CB -0.197 31.160 31.823 -0.777 0.000 0.820 134 V HN 0.354 nan 8.190 nan 0.000 0.438 135 M N 1.817 121.188 119.600 -0.381 0.000 2.144 135 M HA -0.146 4.333 4.480 -0.001 0.000 0.260 135 M C 1.262 177.403 176.300 -0.265 0.000 1.067 135 M CA 2.483 57.597 55.300 -0.309 0.000 1.095 135 M CB -0.098 32.385 32.600 -0.195 0.000 1.365 135 M HN 0.508 nan 8.290 nan 0.000 0.406 136 N N -0.545 118.024 118.700 -0.218 0.000 2.184 136 N HA 0.168 4.907 4.740 -0.001 0.000 0.206 136 N C -0.540 174.887 175.510 -0.140 0.000 1.151 136 N CA -0.002 52.956 53.050 -0.153 0.000 0.878 136 N CB 0.252 38.678 38.487 -0.101 0.000 1.014 136 N HN 0.111 nan 8.380 nan 0.000 0.512 137 V N 3.507 123.312 119.914 -0.183 0.000 2.752 137 V HA -0.065 4.054 4.120 -0.001 0.000 0.306 137 V C -0.663 175.395 176.094 -0.060 0.000 1.099 137 V CA -0.364 61.873 62.300 -0.104 0.000 1.240 137 V CB 0.284 32.062 31.823 -0.075 0.000 0.887 137 V HN 0.191 nan 8.190 nan 0.000 0.499 138 P HA 0.007 nan 4.420 nan 0.000 0.200 138 P C 0.266 177.609 177.300 0.072 0.000 1.198 138 P CA 0.358 63.472 63.100 0.023 0.000 0.892 138 P CB 0.205 31.919 31.700 0.023 0.000 0.724 139 D N 0.172 120.623 120.400 0.084 0.000 2.383 139 D HA 0.158 4.798 4.640 -0.001 0.000 0.245 139 D C -0.518 175.880 176.300 0.163 0.000 1.263 139 D CA -0.176 53.893 54.000 0.115 0.000 0.936 139 D CB -0.439 40.407 40.800 0.077 0.000 1.053 139 D HN -0.098 nan 8.370 nan 0.000 0.507 140 F N 1.816 121.766 119.950 -0.001 0.000 2.389 140 F HA 0.113 4.640 4.527 -0.001 0.000 0.337 140 F C 1.444 177.267 175.800 0.037 0.000 1.112 140 F CA -0.479 57.454 58.000 -0.111 0.000 1.192 140 F CB 1.094 39.863 39.000 -0.386 0.000 1.185 140 F HN 0.246 nan 8.300 nan 0.000 0.552 141 D N 3.420 123.376 120.400 -0.740 0.000 2.389 141 D HA 0.011 4.651 4.640 -0.001 0.000 0.206 141 D C 0.061 176.248 176.300 -0.189 0.000 1.055 141 D CA 0.452 54.249 54.000 -0.338 0.000 0.856 141 D CB 0.160 40.793 40.800 -0.279 0.000 0.957 141 D HN 0.537 nan 8.370 nan 0.000 0.509 142 F N 0.153 119.668 119.950 -0.725 0.000 2.891 142 F HA -0.182 4.344 4.527 -0.001 0.000 0.272 142 F C -2.115 173.731 175.800 0.077 0.000 1.004 142 F CA -0.541 57.363 58.000 -0.161 0.000 0.938 142 F CB -1.726 37.382 39.000 0.181 0.000 0.939 142 F HN 0.001 nan 8.300 nan 0.000 0.833 143 P HA 0.111 nan 4.420 nan 0.000 0.271 143 P C -1.731 175.758 177.300 0.315 0.000 1.218 143 P CA -1.282 61.912 63.100 0.157 0.000 0.780 143 P CB 0.546 32.280 31.700 0.056 0.000 0.901 144 P HA -0.225 nan 4.420 nan 0.000 0.217 144 P C 0.946 178.342 177.300 0.160 0.000 1.148 144 P CA 1.511 64.760 63.100 0.250 0.000 0.834 144 P CB -0.066 31.680 31.700 0.078 0.000 0.783 145 E N -1.237 118.987 120.200 0.039 0.000 2.118 145 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 145 E C 1.718 178.177 176.600 -0.235 0.000 0.992 145 E CA 0.865 57.124 56.400 -0.235 0.000 0.804 145 E CB -1.417 28.186 29.700 -0.162 0.000 0.741 145 E HN 0.234 nan 8.360 nan 0.000 0.458 146 F N 0.759 120.684 119.950 -0.041 0.000 2.091 146 F HA -0.277 4.250 4.527 -0.001 0.000 0.299 146 F C 1.693 177.489 175.800 -0.006 0.000 1.103 146 F CA 1.473 59.508 58.000 0.058 0.000 1.228 146 F CB -0.780 38.265 39.000 0.075 0.000 0.984 146 F HN 0.037 nan 8.300 nan 0.000 0.477 147 Y N 0.345 120.516 120.300 -0.216 0.000 2.263 147 Y HA -0.097 4.452 4.550 -0.001 0.000 0.292 147 Y C 2.537 178.301 175.900 -0.227 0.000 1.130 147 Y CA 1.379 59.276 58.100 -0.339 0.000 1.179 147 Y CB -0.881 37.453 38.460 -0.209 0.000 0.998 147 Y HN 0.129 nan 8.280 nan 0.000 0.532 148 E N -0.516 119.637 120.200 -0.078 0.000 2.070 148 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 148 E C 1.865 178.383 176.600 -0.136 0.000 1.004 148 E CA 1.588 57.882 56.400 -0.178 0.000 0.805 148 E CB -0.137 29.352 29.700 -0.353 0.000 0.744 148 E HN 0.587 nan 8.360 nan 0.000 0.451 149 H N -0.586 118.476 119.070 -0.013 0.000 2.436 149 H HA 0.101 4.657 4.556 -0.001 0.000 0.294 149 H C 1.976 177.346 175.328 0.070 0.000 1.048 149 H CA 1.025 57.087 56.048 0.024 0.000 1.353 149 H CB -0.388 29.366 29.762 -0.014 0.000 1.414 149 H HN 0.188 nan 8.280 nan 0.000 0.536 150 A N 1.763 124.626 122.820 0.073 0.000 1.828 150 A HA -0.222 4.097 4.320 -0.001 0.000 0.215 150 A C 2.390 180.037 177.584 0.106 0.000 1.203 150 A CA 1.945 53.982 52.037 -0.001 0.000 0.614 150 A CB -0.615 18.170 19.000 -0.358 0.000 0.844 150 A HN 0.350 nan 8.150 nan 0.000 0.445 151 K N -0.425 120.019 120.400 0.072 0.000 2.097 151 K HA -0.260 4.059 4.320 -0.001 0.000 0.214 151 K C 2.083 178.788 176.600 0.176 0.000 1.052 151 K CA 1.923 58.306 56.287 0.160 0.000 0.932 151 K CB -0.452 32.100 32.500 0.086 0.000 0.716 151 K HN 0.429 nan 8.250 nan 0.000 0.455 152 A N 1.084 123.984 122.820 0.133 0.000 1.842 152 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 152 A C 2.179 179.849 177.584 0.144 0.000 1.206 152 A CA 2.039 54.152 52.037 0.126 0.000 0.630 152 A CB -0.999 18.090 19.000 0.148 0.000 0.839 152 A HN 0.361 nan 8.150 nan 0.000 0.447 153 L N -1.914 119.419 121.223 0.183 0.000 2.021 153 L HA -0.274 4.065 4.340 -0.001 0.000 0.215 153 L C 2.647 179.654 176.870 0.228 0.000 1.074 153 L CA 2.002 56.956 54.840 0.191 0.000 0.760 153 L CB -0.619 41.569 42.059 0.214 0.000 0.889 153 L HN 0.780 nan 8.230 nan 0.000 0.433 154 W N 1.190 122.507 121.300 0.028 0.000 2.374 154 W HA -0.185 4.474 4.660 -0.001 0.000 0.288 154 W C 2.215 178.731 176.519 -0.005 0.000 1.218 154 W CA 1.175 58.521 57.345 0.001 0.000 1.245 154 W CB 0.154 29.601 29.460 -0.022 0.000 1.126 154 W HN 0.245 nan 8.180 nan 0.000 0.545 155 E N 0.154 120.328 120.200 -0.043 0.000 2.107 155 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 155 E C 0.692 177.216 176.600 -0.126 0.000 0.982 155 E CA 0.721 57.035 56.400 -0.145 0.000 0.809 155 E CB -0.895 28.780 29.700 -0.042 0.000 0.756 155 E HN 0.273 nan 8.360 nan 0.000 0.459 156 D N 1.708 122.084 120.400 -0.041 0.000 2.531 156 D HA -0.116 4.524 4.640 -0.001 0.000 0.239 156 D C 0.812 177.079 176.300 -0.056 0.000 1.144 156 D CA 0.404 54.393 54.000 -0.018 0.000 0.869 156 D CB 0.912 41.734 40.800 0.037 0.000 1.160 156 D HN 0.091 nan 8.370 nan 0.000 0.484 157 E N 2.437 122.608 120.200 -0.049 0.000 2.107 157 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 157 E C 1.917 178.505 176.600 -0.020 0.000 0.982 157 E CA 0.918 57.285 56.400 -0.056 0.000 0.809 157 E CB -0.155 29.520 29.700 -0.041 0.000 0.756 157 E HN 0.733 nan 8.360 nan 0.000 0.459 158 G N 0.266 109.067 108.800 0.002 0.000 2.448 158 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 158 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 158 G C 1.581 176.507 174.900 0.044 0.000 1.127 158 G CA 0.738 45.850 45.100 0.020 0.000 0.766 158 G HN 0.180 nan 8.290 nan 0.000 0.552 159 V N 0.466 120.411 119.914 0.052 0.000 2.270 159 V HA -0.115 4.004 4.120 -0.001 0.000 0.245 159 V C 2.817 178.993 176.094 0.135 0.000 1.043 159 V CA 1.760 64.126 62.300 0.109 0.000 1.014 159 V CB -0.424 31.484 31.823 0.141 0.000 0.645 159 V HN 0.289 nan 8.190 nan 0.000 0.447 160 R N -0.291 120.220 120.500 0.018 0.000 2.237 160 R HA -0.036 4.304 4.340 -0.001 0.000 0.219 160 R C 2.123 178.491 176.300 0.113 0.000 1.080 160 R CA 1.099 57.193 56.100 -0.010 0.000 0.995 160 R CB -0.300 29.847 30.300 -0.255 0.000 0.875 160 R HN 0.555 nan 8.270 nan 0.000 0.462 161 A N -0.269 122.600 122.820 0.082 0.000 2.081 161 A HA -0.093 4.226 4.320 -0.001 0.000 0.214 161 A C 2.165 179.811 177.584 0.103 0.000 1.158 161 A CA 0.600 52.685 52.037 0.081 0.000 0.724 161 A CB -0.398 18.627 19.000 0.042 0.000 0.826 161 A HN 0.489 nan 8.150 nan 0.000 0.463 162 C N -1.670 117.705 119.300 0.125 0.000 2.467 162 C HA -0.010 4.450 4.460 -0.001 0.000 0.279 162 C C 2.330 177.457 174.990 0.228 0.000 1.347 162 C CA 1.075 60.167 59.018 0.124 0.000 1.748 162 C CB -1.408 26.386 27.740 0.091 0.000 1.977 162 C HN 0.683 nan 8.230 nan 0.000 0.501 163 Y N 2.098 122.505 120.300 0.179 0.000 2.256 163 Y HA -0.097 4.453 4.550 -0.001 0.000 0.288 163 Y C 2.263 178.270 175.900 0.178 0.000 1.155 163 Y CA 2.167 60.410 58.100 0.238 0.000 1.203 163 Y CB -0.332 38.289 38.460 0.268 0.000 0.980 163 Y HN 0.322 nan 8.280 nan 0.000 0.530 164 E N 0.454 120.718 120.200 0.106 0.000 2.204 164 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 164 E C 1.362 177.939 176.600 -0.039 0.000 0.989 164 E CA 1.005 57.404 56.400 -0.001 0.000 0.824 164 E CB -0.252 29.490 29.700 0.070 0.000 0.756 164 E HN 0.526 nan 8.360 nan 0.000 0.477 165 R N 0.543 121.060 120.500 0.029 0.000 2.752 165 R HA 0.164 4.503 4.340 -0.001 0.000 0.279 165 R C 1.755 178.155 176.300 0.166 0.000 1.212 165 R CA -0.013 56.124 56.100 0.062 0.000 1.169 165 R CB 0.020 30.359 30.300 0.065 0.000 1.286 165 R HN -0.070 nan 8.270 nan 0.000 0.564 166 S N 2.133 117.847 115.700 0.023 0.000 2.402 166 S HA -0.153 4.317 4.470 -0.001 0.000 0.229 166 S C 1.863 176.334 174.600 -0.215 0.000 1.021 166 S CA 1.538 59.684 58.200 -0.091 0.000 0.974 166 S CB -0.087 62.842 63.200 -0.451 0.000 0.800 166 S HN 0.572 nan 8.310 nan 0.000 0.484 167 N N 1.180 119.785 118.700 -0.159 0.000 2.417 167 N HA -0.177 4.562 4.740 -0.001 0.000 0.187 167 N C 0.751 176.222 175.510 -0.064 0.000 1.027 167 N CA 1.125 54.072 53.050 -0.172 0.000 0.891 167 N CB -0.558 37.794 38.487 -0.224 0.000 0.956 167 N HN 0.599 nan 8.380 nan 0.000 0.442 168 E N -0.559 119.698 120.200 0.095 0.000 2.403 168 E HA 0.083 4.433 4.350 -0.001 0.000 0.188 168 E C -0.638 176.153 176.600 0.318 0.000 1.056 168 E CA -0.210 56.297 56.400 0.179 0.000 0.892 168 E CB -0.100 29.697 29.700 0.161 0.000 1.049 168 E HN 0.668 nan 8.360 nan 0.000 0.465 169 Y N -3.403 116.877 120.300 -0.033 0.000 2.814 169 Y HA 0.259 4.808 4.550 -0.001 0.000 0.348 169 Y C -1.441 174.445 175.900 -0.023 0.000 1.245 169 Y CA -1.663 56.426 58.100 -0.019 0.000 1.086 169 Y CB 0.620 39.075 38.460 -0.008 0.000 1.373 169 Y HN -0.344 nan 8.280 nan 0.000 0.451 170 Q N 2.541 122.311 119.800 -0.050 0.000 2.349 170 Q HA 0.504 4.844 4.340 -0.001 0.000 0.254 170 Q C -1.548 174.335 176.000 -0.194 0.000 0.980 170 Q CA -0.476 55.249 55.803 -0.129 0.000 0.924 170 Q CB 1.902 30.622 28.738 -0.030 0.000 1.209 170 Q HN 0.662 nan 8.270 nan 0.000 0.445 171 L N 3.357 124.415 121.223 -0.276 0.000 2.464 171 L HA 0.487 4.827 4.340 -0.001 0.000 0.266 171 L C -0.802 175.982 176.870 -0.143 0.000 0.965 171 L CA -0.801 53.902 54.840 -0.229 0.000 0.833 171 L CB 1.613 43.437 42.059 -0.392 0.000 1.296 171 L HN 0.559 nan 8.230 nan 0.000 0.405 172 I N 0.484 121.002 120.570 -0.087 0.000 2.754 172 I HA 0.287 4.456 4.170 -0.001 0.000 0.285 172 I C 0.058 176.134 176.117 -0.067 0.000 1.166 172 I CA -0.125 61.129 61.300 -0.077 0.000 1.417 172 I CB 0.375 38.328 38.000 -0.078 0.000 1.382 172 I HN 0.692 nan 8.210 nan 0.000 0.588 173 D N 2.781 123.141 120.400 -0.068 0.000 2.325 173 D HA 0.015 4.655 4.640 -0.001 0.000 0.234 173 D C 1.135 177.406 176.300 -0.048 0.000 1.122 173 D CA -0.153 53.823 54.000 -0.039 0.000 0.850 173 D CB -0.457 40.318 40.800 -0.043 0.000 0.921 173 D HN 0.755 nan 8.370 nan 0.000 0.513 174 C N -2.391 116.837 119.300 -0.120 0.000 2.780 174 C HA 0.784 5.243 4.460 -0.001 0.000 0.287 174 C C 2.079 176.979 174.990 -0.151 0.000 1.288 174 C CA -0.349 58.544 59.018 -0.208 0.000 1.713 174 C CB -0.860 26.549 27.740 -0.551 0.000 1.955 174 C HN 0.271 nan 8.230 nan 0.000 0.613 175 A N 1.904 124.693 122.820 -0.052 0.000 1.952 175 A HA -0.239 4.080 4.320 -0.001 0.000 0.206 175 A C 2.258 179.778 177.584 -0.107 0.000 1.213 175 A CA 2.109 54.115 52.037 -0.052 0.000 0.690 175 A CB -1.385 17.684 19.000 0.114 0.000 0.854 175 A HN 0.679 nan 8.150 nan 0.000 0.485 176 Q N -2.095 117.685 119.800 -0.034 0.000 2.142 176 Q HA -0.319 4.020 4.340 -0.001 0.000 0.213 176 Q C 1.930 177.997 176.000 0.111 0.000 1.004 176 Q CA 2.857 58.645 55.803 -0.026 0.000 0.883 176 Q CB -0.520 28.288 28.738 0.117 0.000 0.939 176 Q HN 0.737 nan 8.270 nan 0.000 0.413 177 Y N -0.460 119.881 120.300 0.069 0.000 2.207 177 Y HA -0.221 4.328 4.550 -0.001 0.000 0.287 177 Y C 1.440 177.495 175.900 0.258 0.000 1.156 177 Y CA 1.656 59.854 58.100 0.163 0.000 1.182 177 Y CB -0.231 38.343 38.460 0.190 0.000 0.979 177 Y HN 0.234 nan 8.280 nan 0.000 0.521 178 F N -1.166 118.658 119.950 -0.211 0.000 2.374 178 F HA 0.037 4.564 4.527 -0.001 0.000 0.291 178 F C 2.072 177.662 175.800 -0.349 0.000 1.084 178 F CA 0.434 58.244 58.000 -0.317 0.000 1.413 178 F CB -0.838 38.056 39.000 -0.177 0.000 1.099 178 F HN -0.042 nan 8.300 nan 0.000 0.534 179 L N -0.316 120.731 121.223 -0.292 0.000 2.012 179 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 179 L C 1.987 178.640 176.870 -0.362 0.000 1.073 179 L CA 1.421 55.807 54.840 -0.757 0.000 0.748 179 L CB -0.725 40.180 42.059 -1.922 0.000 0.891 179 L HN -0.014 nan 8.230 nan 0.000 0.431 180 D N 0.784 121.200 120.400 0.026 0.000 2.271 180 D HA -0.157 4.483 4.640 -0.001 0.000 0.207 180 D C 0.942 177.252 176.300 0.018 0.000 0.983 180 D CA 1.208 55.348 54.000 0.233 0.000 0.878 180 D CB -0.012 40.898 40.800 0.183 0.000 0.920 180 D HN 0.506 nan 8.370 nan 0.000 0.479 181 K N -0.446 119.864 120.400 -0.149 0.000 3.206 181 K HA 0.304 4.623 4.320 -0.001 0.000 0.180 181 K C 0.668 177.105 176.600 -0.273 0.000 1.088 181 K CA -0.215 55.934 56.287 -0.229 0.000 0.872 181 K CB 0.361 32.646 32.500 -0.358 0.000 0.976 181 K HN -0.080 nan 8.250 nan 0.000 0.564 182 I N 1.245 121.710 120.570 -0.174 0.000 2.162 182 I HA -0.253 3.916 4.170 -0.001 0.000 0.238 182 I C 1.677 177.664 176.117 -0.216 0.000 1.076 182 I CA 1.333 62.544 61.300 -0.149 0.000 1.353 182 I CB -0.037 37.934 38.000 -0.047 0.000 1.063 182 I HN 0.433 nan 8.210 nan 0.000 0.408 183 D N 0.595 120.887 120.400 -0.180 0.000 2.172 183 D HA -0.170 4.470 4.640 -0.001 0.000 0.196 183 D C 2.241 178.375 176.300 -0.278 0.000 0.999 183 D CA 1.677 55.550 54.000 -0.211 0.000 0.856 183 D CB -0.186 40.531 40.800 -0.138 0.000 0.934 183 D HN 0.264 nan 8.370 nan 0.000 0.453 184 V N 1.109 120.844 119.914 -0.298 0.000 2.548 184 V HA -0.167 3.952 4.120 -0.001 0.000 0.249 184 V C 2.490 178.175 176.094 -0.682 0.000 1.055 184 V CA 0.916 63.001 62.300 -0.359 0.000 1.065 184 V CB -0.441 31.199 31.823 -0.306 0.000 0.681 184 V HN 0.168 nan 8.190 nan 0.000 0.462 185 I N 0.985 121.115 120.570 -0.734 0.000 2.439 185 I HA -0.176 3.993 4.170 -0.001 0.000 0.251 185 I C 2.554 178.280 176.117 -0.650 0.000 1.139 185 I CA 1.389 62.109 61.300 -0.967 0.000 1.438 185 I CB -0.339 37.314 38.000 -0.578 0.000 1.085 185 I HN 0.408 nan 8.210 nan 0.000 0.427 186 K N 0.511 120.543 120.400 -0.614 0.000 2.155 186 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 186 K C 0.517 176.876 176.600 -0.401 0.000 1.052 186 K CA 0.369 56.188 56.287 -0.780 0.000 0.948 186 K CB -0.379 31.370 32.500 -1.250 0.000 0.728 186 K HN 0.212 nan 8.250 nan 0.000 0.448 187 Q N 3.024 122.650 119.800 -0.289 0.000 2.339 187 Q HA -0.090 4.250 4.340 -0.001 0.000 0.308 187 Q C 0.168 176.147 176.000 -0.034 0.000 1.097 187 Q CA 0.740 56.464 55.803 -0.132 0.000 1.007 187 Q CB 0.298 28.989 28.738 -0.079 0.000 1.051 187 Q HN 0.476 nan 8.270 nan 0.000 0.381 188 D N 1.880 122.260 120.400 -0.033 0.000 2.363 188 D HA -0.134 4.505 4.640 -0.001 0.000 0.226 188 D C 0.531 176.838 176.300 0.013 0.000 1.020 188 D CA 0.419 54.419 54.000 0.001 0.000 0.892 188 D CB 0.048 40.843 40.800 -0.008 0.000 0.900 188 D HN 0.548 nan 8.370 nan 0.000 0.531 189 D N -0.465 119.944 120.400 0.015 0.000 2.349 189 D HA -0.084 4.556 4.640 -0.001 0.000 0.214 189 D C 0.515 176.823 176.300 0.014 0.000 1.063 189 D CA -0.656 53.346 54.000 0.004 0.000 0.847 189 D CB -0.939 39.856 40.800 -0.008 0.000 0.933 189 D HN 0.327 nan 8.370 nan 0.000 0.513 190 Y N 1.275 121.526 120.300 -0.080 0.000 2.411 190 Y HA 0.358 4.907 4.550 -0.001 0.000 0.333 190 Y C -0.769 175.084 175.900 -0.079 0.000 1.186 190 Y CA -0.646 57.400 58.100 -0.090 0.000 1.381 190 Y CB 1.104 39.493 38.460 -0.118 0.000 1.273 190 Y HN -0.156 nan 8.280 nan 0.000 0.546 191 V N 8.498 127.898 119.914 -0.857 0.000 2.577 191 V HA 0.516 4.635 4.120 -0.001 0.000 0.303 191 V C -2.488 173.029 176.094 -0.963 0.000 1.042 191 V CA -2.404 59.389 62.300 -0.845 0.000 0.872 191 V CB 1.764 33.372 31.823 -0.358 0.000 0.998 191 V HN 0.879 nan 8.190 nan 0.000 0.423 192 P HA 0.174 nan 4.420 nan 0.000 0.267 192 P C 0.045 177.269 177.300 -0.126 0.000 1.205 192 P CA 0.250 63.154 63.100 -0.325 0.000 0.765 192 P CB 0.845 32.468 31.700 -0.128 0.000 0.828 193 S N 1.921 117.614 115.700 -0.012 0.000 2.587 193 S HA -0.000 4.469 4.470 -0.001 0.000 0.260 193 S C 0.899 175.517 174.600 0.031 0.000 1.353 193 S CA 0.026 58.234 58.200 0.014 0.000 0.995 193 S CB 0.290 63.526 63.200 0.060 0.000 0.912 193 S HN 0.331 nan 8.310 nan 0.000 0.568 194 D N 0.337 120.750 120.400 0.022 0.000 2.097 194 D HA -0.071 4.568 4.640 -0.001 0.000 0.197 194 D C 2.069 178.403 176.300 0.057 0.000 0.984 194 D CA 1.077 55.088 54.000 0.018 0.000 0.826 194 D CB -0.392 40.402 40.800 -0.011 0.000 0.973 194 D HN 0.523 nan 8.370 nan 0.000 0.460 195 Q N 0.967 120.814 119.800 0.078 0.000 2.047 195 Q HA -0.187 4.152 4.340 -0.001 0.000 0.211 195 Q C 1.555 177.704 176.000 0.248 0.000 1.005 195 Q CA 1.639 57.511 55.803 0.114 0.000 0.866 195 Q CB -0.686 28.145 28.738 0.156 0.000 0.938 195 Q HN 0.299 nan 8.270 nan 0.000 0.414 196 D N -0.045 120.567 120.400 0.352 0.000 2.103 196 D HA -0.177 4.463 4.640 -0.001 0.000 0.190 196 D C 1.835 178.391 176.300 0.425 0.000 0.997 196 D CA 0.781 55.070 54.000 0.483 0.000 0.833 196 D CB -0.557 40.330 40.800 0.145 0.000 0.961 196 D HN 0.195 nan 8.370 nan 0.000 0.447 197 L N 0.865 122.220 121.223 0.219 0.000 2.129 197 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 197 L C 2.044 178.979 176.870 0.109 0.000 1.087 197 L CA 1.282 56.208 54.840 0.143 0.000 0.757 197 L CB -0.603 41.487 42.059 0.053 0.000 0.896 197 L HN 0.137 nan 8.230 nan 0.000 0.434 198 L N -0.871 120.408 121.223 0.093 0.000 2.291 198 L HA -0.140 4.200 4.340 -0.001 0.000 0.214 198 L C 2.548 179.436 176.870 0.030 0.000 1.120 198 L CA 0.665 55.525 54.840 0.033 0.000 0.799 198 L CB -0.341 41.717 42.059 -0.003 0.000 0.925 198 L HN 0.293 nan 8.230 nan 0.000 0.446 199 R N -0.829 119.724 120.500 0.088 0.000 2.254 199 R HA 0.064 4.404 4.340 -0.001 0.000 0.195 199 R C 0.935 177.172 176.300 -0.105 0.000 0.957 199 R CA -0.082 56.012 56.100 -0.010 0.000 1.024 199 R CB -0.198 30.108 30.300 0.010 0.000 0.952 199 R HN 0.230 nan 8.270 nan 0.000 0.484 200 C N 3.842 123.149 119.300 0.012 0.000 2.409 200 C HA 0.010 4.470 4.460 -0.001 0.000 0.399 200 C C 0.811 175.781 174.990 -0.032 0.000 1.505 200 C CA -0.316 58.702 59.018 -0.000 0.000 1.435 200 C CB -1.164 26.640 27.740 0.106 0.000 2.462 200 C HN 0.267 nan 8.230 nan 0.000 0.619 201 R N 4.780 125.241 120.500 -0.065 0.000 2.294 201 R HA 0.744 5.083 4.340 -0.001 0.000 0.319 201 R C -1.503 174.788 176.300 -0.015 0.000 0.984 201 R CA -0.342 55.732 56.100 -0.043 0.000 0.861 201 R CB 0.985 31.246 30.300 -0.065 0.000 1.104 201 R HN 0.519 nan 8.270 nan 0.000 0.451 202 V N 5.761 125.675 119.914 0.001 0.000 2.760 202 V HA 0.333 4.453 4.120 -0.001 0.000 0.309 202 V C -0.704 175.411 176.094 0.035 0.000 1.077 202 V CA -1.184 61.125 62.300 0.015 0.000 0.910 202 V CB 1.800 33.627 31.823 0.005 0.000 1.008 202 V HN 0.795 nan 8.190 nan 0.000 0.424 203 L N 4.462 125.713 121.223 0.047 0.000 2.525 203 L HA 0.240 4.580 4.340 -0.001 0.000 0.278 203 L C 0.768 177.706 176.870 0.113 0.000 1.218 203 L CA 1.018 55.901 54.840 0.072 0.000 0.878 203 L CB 0.964 43.063 42.059 0.067 0.000 1.127 203 L HN 0.834 nan 8.230 nan 0.000 0.492 204 T N 3.141 117.785 114.554 0.150 0.000 3.176 204 T HA 0.144 4.493 4.350 -0.001 0.000 0.301 204 T C 0.340 175.177 174.700 0.228 0.000 1.115 204 T CA -0.227 62.026 62.100 0.254 0.000 1.027 204 T CB -0.206 68.821 68.868 0.265 0.000 1.063 204 T HN 0.644 nan 8.240 nan 0.000 0.669 205 S N 3.030 118.872 115.700 0.236 0.000 2.399 205 S HA 0.662 5.131 4.470 -0.001 0.000 0.301 205 S C 0.851 175.559 174.600 0.181 0.000 1.093 205 S CA 0.493 58.797 58.200 0.173 0.000 1.077 205 S CB -0.409 62.872 63.200 0.136 0.000 0.980 205 S HN 1.096 nan 8.310 nan 0.000 0.494 206 G N 4.272 113.069 108.800 -0.005 0.000 2.253 206 G HA2 0.068 4.027 3.960 -0.001 0.000 0.190 206 G HA3 0.068 4.027 3.960 -0.001 0.000 0.190 206 G C -1.202 173.406 174.900 -0.487 0.000 1.274 206 G CA -0.289 44.648 45.100 -0.270 0.000 1.275 206 G HN 0.937 nan 8.290 nan 0.000 0.518 207 I N -0.217 119.684 120.570 -1.116 0.000 2.718 207 I HA 0.437 4.606 4.170 -0.001 0.000 0.287 207 I C -1.736 173.802 176.117 -0.965 0.000 1.645 207 I CA -0.520 60.327 61.300 -0.755 0.000 1.030 207 I CB 1.882 39.757 38.000 -0.207 0.000 1.470 207 I HN 0.454 nan 8.210 nan 0.000 0.455 208 F N 3.803 123.806 119.950 0.088 0.000 2.539 208 F HA 0.395 4.921 4.527 -0.000 0.000 0.318 208 F C 0.015 175.787 175.800 -0.047 0.000 1.135 208 F CA -0.767 57.252 58.000 0.032 0.000 0.915 208 F CB 1.798 40.813 39.000 0.025 0.000 1.176 208 F HN 0.298 nan 8.300 nan 0.000 0.440 209 E N 2.401 122.631 120.200 0.050 0.000 2.052 209 E HA 0.330 4.679 4.350 -0.001 0.000 0.283 209 E C -0.853 175.695 176.600 -0.087 0.000 1.071 209 E CA -0.096 56.185 56.400 -0.198 0.000 0.851 209 E CB 0.701 30.291 29.700 -0.183 0.000 1.066 209 E HN 0.564 nan 8.360 nan 0.000 0.396 210 T N 5.229 119.727 114.554 -0.094 0.000 2.907 210 T HA 0.415 4.764 4.350 -0.001 0.000 0.284 210 T C -0.613 174.044 174.700 -0.071 0.000 1.004 210 T CA -0.805 61.288 62.100 -0.012 0.000 1.063 210 T CB 0.779 69.695 68.868 0.080 0.000 0.992 210 T HN 0.450 nan 8.240 nan 0.000 0.483 211 K N 2.308 122.682 120.400 -0.044 0.000 2.507 211 K HA 0.681 5.000 4.320 -0.001 0.000 0.252 211 K C -1.172 175.454 176.600 0.043 0.000 0.943 211 K CA -0.906 55.262 56.287 -0.199 0.000 0.808 211 K CB 1.547 33.820 32.500 -0.378 0.000 1.142 211 K HN 0.621 nan 8.250 nan 0.000 0.426 212 F N -0.928 119.013 119.950 -0.015 0.000 2.824 212 F HA 0.522 5.048 4.527 -0.001 0.000 0.330 212 F C -1.517 174.385 175.800 0.170 0.000 1.175 212 F CA -1.214 56.834 58.000 0.080 0.000 0.974 212 F CB 1.633 40.693 39.000 0.100 0.000 1.430 212 F HN 0.382 nan 8.300 nan 0.000 0.507 213 Q N 1.355 121.440 119.800 0.475 0.000 2.285 213 Q HA 0.622 4.962 4.340 -0.001 0.000 0.269 213 Q C -1.792 174.451 176.000 0.406 0.000 1.030 213 Q CA -1.106 54.896 55.803 0.331 0.000 0.788 213 Q CB 3.131 31.970 28.738 0.169 0.000 1.266 213 Q HN 0.587 nan 8.270 nan 0.000 0.438 214 V N 1.972 122.126 119.914 0.400 0.000 2.350 214 V HA 0.187 4.306 4.120 -0.001 0.000 0.285 214 V C -0.455 175.753 176.094 0.190 0.000 1.014 214 V CA -0.717 61.746 62.300 0.272 0.000 0.831 214 V CB 1.251 33.194 31.823 0.201 0.000 1.000 214 V HN 0.819 nan 8.190 nan 0.000 0.433 215 D N 3.639 124.128 120.400 0.148 0.000 2.697 215 D HA -0.187 4.453 4.640 -0.001 0.000 0.238 215 D C 0.926 177.269 176.300 0.072 0.000 1.152 215 D CA 0.927 54.985 54.000 0.097 0.000 0.666 215 D CB -0.545 40.300 40.800 0.076 0.000 1.037 215 D HN 0.838 nan 8.370 nan 0.000 0.423 216 K N -1.493 118.953 120.400 0.076 0.000 3.003 216 K HA -0.255 4.064 4.320 -0.001 0.000 0.257 216 K C -0.677 175.926 176.600 0.005 0.000 0.958 216 K CA 0.757 57.070 56.287 0.043 0.000 0.707 216 K CB -0.952 31.565 32.500 0.029 0.000 1.279 216 K HN 0.274 nan 8.250 nan 0.000 0.479 217 V N 2.429 122.346 119.914 0.004 0.000 2.384 217 V HA 0.232 4.351 4.120 -0.001 0.000 0.287 217 V C 0.294 176.226 176.094 -0.270 0.000 1.020 217 V CA -1.021 61.208 62.300 -0.119 0.000 0.850 217 V CB 1.640 33.406 31.823 -0.096 0.000 0.987 217 V HN 0.191 nan 8.190 nan 0.000 0.436 218 N N 3.953 122.445 118.700 -0.347 0.000 2.529 218 N HA 0.563 5.303 4.740 -0.001 0.000 0.278 218 N C -0.932 174.170 175.510 -0.680 0.000 1.146 218 N CA -0.058 52.783 53.050 -0.347 0.000 0.980 218 N CB 1.289 39.666 38.487 -0.182 0.000 1.124 218 N HN 0.461 nan 8.380 nan 0.000 0.458 219 F N -0.205 119.526 119.950 -0.365 0.000 2.561 219 F HA 0.308 4.834 4.527 -0.001 0.000 0.321 219 F C 0.553 176.055 175.800 -0.497 0.000 1.065 219 F CA -0.694 57.030 58.000 -0.460 0.000 0.934 219 F CB 1.782 40.160 39.000 -1.037 0.000 1.215 219 F HN 0.266 nan 8.300 nan 0.000 0.471 220 H N 3.209 122.291 119.070 0.020 0.000 2.791 220 H HA 0.259 4.815 4.556 -0.001 0.000 0.272 220 H C -0.944 174.374 175.328 -0.018 0.000 1.188 220 H CA -0.644 55.381 56.048 -0.038 0.000 1.436 220 H CB 1.700 31.524 29.762 0.104 0.000 1.467 220 H HN 0.472 nan 8.280 nan 0.000 0.500 221 M N 2.767 122.344 119.600 -0.038 0.000 2.188 221 M HA 0.205 4.685 4.480 -0.001 0.000 0.354 221 M C -1.191 175.013 176.300 -0.160 0.000 1.342 221 M CA 0.074 55.400 55.300 0.044 0.000 1.117 221 M CB -0.111 32.562 32.600 0.121 0.000 1.670 221 M HN 0.251 nan 8.290 nan 0.000 0.466 222 F N 3.083 123.095 119.950 0.103 0.000 2.402 222 F HA 0.332 4.858 4.527 -0.001 0.000 0.355 222 F C -0.087 175.738 175.800 0.042 0.000 1.123 222 F CA -0.908 57.136 58.000 0.075 0.000 1.021 222 F CB 1.048 40.079 39.000 0.053 0.000 1.160 222 F HN 0.432 nan 8.300 nan 0.000 0.451 223 D N 3.263 123.772 120.400 0.181 0.000 2.168 223 D HA 0.525 5.165 4.640 -0.001 0.000 0.246 223 D C -0.977 175.386 176.300 0.105 0.000 1.050 223 D CA -0.232 53.855 54.000 0.146 0.000 0.857 223 D CB 1.761 42.679 40.800 0.197 0.000 1.169 223 D HN 0.290 nan 8.370 nan 0.000 0.453 224 V N 0.457 120.420 119.914 0.082 0.000 2.919 224 V HA 0.882 5.001 4.120 -0.001 0.000 0.316 224 V C 0.698 176.936 176.094 0.240 0.000 1.077 224 V CA -1.041 61.339 62.300 0.132 0.000 0.977 224 V CB 1.425 33.260 31.823 0.019 0.000 1.039 224 V HN 0.546 nan 8.190 nan 0.000 0.441 225 G N 0.942 109.917 108.800 0.291 0.000 2.334 225 G HA2 0.438 4.397 3.960 -0.001 0.000 0.261 225 G HA3 0.438 4.397 3.960 -0.001 0.000 0.261 225 G C 0.767 175.900 174.900 0.388 0.000 1.257 225 G CA 0.095 45.356 45.100 0.269 0.000 0.935 225 G HN 1.581 nan 8.290 nan 0.000 0.480 226 G N 1.677 110.658 108.800 0.301 0.000 3.262 226 G HA2 0.248 4.208 3.960 -0.001 0.000 0.228 226 G HA3 0.248 4.208 3.960 -0.001 0.000 0.228 226 G C 0.557 175.590 174.900 0.222 0.000 1.197 226 G CA -0.143 45.161 45.100 0.341 0.000 0.819 226 G HN 0.590 nan 8.290 nan 0.000 0.531 227 Q N -1.232 118.654 119.800 0.144 0.000 2.359 227 Q HA 0.463 4.802 4.340 -0.001 0.000 0.275 227 Q C 0.876 176.876 176.000 -0.001 0.000 1.082 227 Q CA -1.043 54.801 55.803 0.069 0.000 0.849 227 Q CB 1.814 30.588 28.738 0.060 0.000 1.377 227 Q HN 0.007 nan 8.270 nan 0.000 0.452 228 R N 0.737 121.229 120.500 -0.014 0.000 2.112 228 R HA -0.193 4.146 4.340 -0.001 0.000 0.242 228 R C 1.049 177.299 176.300 -0.084 0.000 1.137 228 R CA 2.405 58.471 56.100 -0.056 0.000 0.944 228 R CB -0.087 30.198 30.300 -0.025 0.000 0.857 228 R HN 0.653 nan 8.270 nan 0.000 0.435 229 D N -0.110 120.263 120.400 -0.046 0.000 2.363 229 D HA -0.081 4.559 4.640 -0.001 0.000 0.220 229 D C 0.789 177.058 176.300 -0.053 0.000 0.994 229 D CA 0.444 54.417 54.000 -0.046 0.000 0.890 229 D CB 0.075 40.864 40.800 -0.018 0.000 0.906 229 D HN 0.293 nan 8.370 nan 0.000 0.530 230 E N 0.643 120.812 120.200 -0.051 0.000 2.474 230 E HA 0.079 4.428 4.350 -0.001 0.000 0.194 230 E C 1.607 178.146 176.600 -0.103 0.000 1.041 230 E CA -0.006 56.386 56.400 -0.012 0.000 0.874 230 E CB 0.297 30.044 29.700 0.077 0.000 0.914 230 E HN 0.315 nan 8.360 nan 0.000 0.498 231 R N 0.789 121.079 120.500 -0.350 0.000 2.297 231 R HA 0.073 4.413 4.340 -0.001 0.000 0.197 231 R C 2.253 178.243 176.300 -0.517 0.000 0.943 231 R CA 0.142 55.698 56.100 -0.907 0.000 1.038 231 R CB -0.001 29.638 30.300 -1.101 0.000 0.957 231 R HN 0.061 nan 8.270 nan 0.000 0.484 232 R N 2.020 122.368 120.500 -0.254 0.000 2.193 232 R HA -0.138 4.202 4.340 -0.001 0.000 0.229 232 R C 0.843 177.063 176.300 -0.133 0.000 1.110 232 R CA 1.589 57.592 56.100 -0.161 0.000 0.988 232 R CB -0.139 30.097 30.300 -0.106 0.000 0.871 232 R HN 0.171 nan 8.270 nan 0.000 0.458 233 K N -1.578 118.777 120.400 -0.074 0.000 2.387 233 K HA 0.132 4.452 4.320 -0.001 0.000 0.203 233 K C 0.650 177.297 176.600 0.079 0.000 1.030 233 K CA -0.554 55.719 56.287 -0.023 0.000 1.099 233 K CB 0.153 32.654 32.500 0.001 0.000 0.863 233 K HN 0.012 nan 8.250 nan 0.000 0.529 234 W N 1.678 122.881 121.300 -0.163 0.000 2.358 234 W HA -0.060 4.601 4.660 0.002 0.000 0.303 234 W C 1.839 177.996 176.519 -0.603 0.000 1.208 234 W CA -0.128 57.136 57.345 -0.134 0.000 1.274 234 W CB -0.786 28.747 29.460 0.121 0.000 1.138 234 W HN 0.150 nan 8.180 nan 0.000 0.515 235 I N 1.350 121.440 120.570 -0.798 0.000 2.147 235 I HA -0.411 3.759 4.170 -0.001 0.000 0.245 235 I C 2.143 177.837 176.117 -0.705 0.000 1.059 235 I CA 2.113 62.620 61.300 -1.321 0.000 1.320 235 I CB -0.744 36.773 38.000 -0.805 0.000 1.021 235 I HN 0.109 nan 8.210 nan 0.000 0.415 236 Q N -0.864 118.715 119.800 -0.368 0.000 2.449 236 Q HA -0.208 4.132 4.340 -0.001 0.000 0.214 236 Q C 1.960 177.860 176.000 -0.167 0.000 0.986 236 Q CA 1.469 57.142 55.803 -0.215 0.000 0.893 236 Q CB -0.378 28.279 28.738 -0.136 0.000 0.940 236 Q HN 0.609 nan 8.270 nan 0.000 0.477 237 C N -0.854 118.377 119.300 -0.113 0.000 3.038 237 C HA 0.165 4.625 4.460 -0.001 0.000 0.279 237 C C 1.445 176.491 174.990 0.092 0.000 1.276 237 C CA -0.595 58.347 59.018 -0.126 0.000 1.697 237 C CB -0.565 27.075 27.740 -0.166 0.000 2.032 237 C HN 0.430 nan 8.230 nan 0.000 0.636 238 F N 1.505 121.365 119.950 -0.150 0.000 2.293 238 F HA 0.102 4.629 4.527 0.000 0.000 0.297 238 F C 1.247 176.994 175.800 -0.090 0.000 1.089 238 F CA 0.600 58.548 58.000 -0.087 0.000 1.377 238 F CB -0.913 38.053 39.000 -0.058 0.000 1.051 238 F HN 0.192 nan 8.300 nan 0.000 0.511 239 N N 0.508 119.246 118.700 0.062 0.000 2.518 239 N HA 0.085 4.825 4.740 -0.001 0.000 0.283 239 N C -0.650 174.835 175.510 -0.043 0.000 1.119 239 N CA 0.127 53.177 53.050 0.001 0.000 0.983 239 N CB 0.236 38.701 38.487 -0.037 0.000 1.139 239 N HN 0.090 nan 8.380 nan 0.000 0.465 240 D N 0.058 120.440 120.400 -0.030 0.000 2.716 240 D HA -0.171 4.468 4.640 -0.001 0.000 0.239 240 D C -1.074 175.194 176.300 -0.054 0.000 1.125 240 D CA 0.328 54.302 54.000 -0.043 0.000 0.681 240 D CB -1.157 39.605 40.800 -0.064 0.000 1.070 240 D HN 0.181 nan 8.370 nan 0.000 0.432 241 V N 0.777 120.674 119.914 -0.027 0.000 2.513 241 V HA 0.396 4.516 4.120 -0.001 0.000 0.299 241 V C 1.707 177.825 176.094 0.041 0.000 1.035 241 V CA 0.640 62.934 62.300 -0.012 0.000 0.889 241 V CB 2.019 33.822 31.823 -0.033 0.000 0.988 241 V HN 0.368 nan 8.190 nan 0.000 0.440 242 T N 4.184 118.793 114.554 0.092 0.000 2.755 242 T HA 0.488 4.837 4.350 -0.001 0.000 0.251 242 T C 0.627 175.399 174.700 0.121 0.000 1.044 242 T CA 0.705 62.886 62.100 0.134 0.000 1.154 242 T CB 0.030 69.044 68.868 0.244 0.000 0.866 242 T HN 1.423 nan 8.240 nan 0.000 0.416 243 A N -0.124 122.770 122.820 0.123 0.000 2.583 243 A HA 0.693 5.013 4.320 -0.001 0.000 0.289 243 A C -1.504 176.135 177.584 0.091 0.000 1.151 243 A CA -0.954 51.152 52.037 0.115 0.000 0.695 243 A CB 1.134 20.209 19.000 0.125 0.000 1.290 243 A HN 0.313 nan 8.150 nan 0.000 0.419 244 I N 0.767 121.389 120.570 0.086 0.000 2.493 244 I HA 0.438 4.607 4.170 -0.001 0.000 0.298 244 I C -0.649 175.471 176.117 0.005 0.000 0.998 244 I CA -0.437 60.893 61.300 0.049 0.000 1.137 244 I CB 1.465 39.499 38.000 0.056 0.000 1.310 244 I HN 0.494 nan 8.210 nan 0.000 0.445 245 I N 5.644 126.187 120.570 -0.046 0.000 2.354 245 I HA 0.243 4.413 4.170 -0.001 0.000 0.286 245 I C -0.833 175.257 176.117 -0.046 0.000 1.007 245 I CA -0.531 60.648 61.300 -0.201 0.000 1.167 245 I CB 1.273 39.082 38.000 -0.319 0.000 1.320 245 I HN 0.298 nan 8.210 nan 0.000 0.458 246 F N 7.748 127.576 119.950 -0.203 0.000 2.427 246 F HA 0.553 5.079 4.527 -0.002 0.000 0.346 246 F C -0.371 175.355 175.800 -0.124 0.000 1.120 246 F CA -0.673 57.272 58.000 -0.092 0.000 1.033 246 F CB 1.220 40.233 39.000 0.022 0.000 1.126 246 F HN 0.028 nan 8.300 nan 0.000 0.462 247 V N 6.591 126.260 119.914 -0.409 0.000 2.435 247 V HA 0.631 4.751 4.120 -0.001 0.000 0.290 247 V C -0.602 175.233 176.094 -0.431 0.000 1.030 247 V CA -0.874 61.279 62.300 -0.245 0.000 0.881 247 V CB 1.384 33.143 31.823 -0.107 0.000 0.983 247 V HN 0.554 nan 8.190 nan 0.000 0.445 248 V N 3.090 122.835 119.914 -0.282 0.000 2.709 248 V HA 0.651 4.771 4.120 -0.001 0.000 0.308 248 V C 0.382 176.407 176.094 -0.115 0.000 1.062 248 V CA -0.525 61.634 62.300 -0.235 0.000 0.901 248 V CB 2.224 33.882 31.823 -0.276 0.000 1.003 248 V HN 1.005 nan 8.190 nan 0.000 0.425 249 A N 3.303 126.089 122.820 -0.058 0.000 3.037 249 A HA 0.321 4.641 4.320 -0.001 0.000 0.272 249 A C 1.520 179.101 177.584 -0.005 0.000 1.723 249 A CA 0.316 52.334 52.037 -0.031 0.000 1.413 249 A CB -0.495 18.494 19.000 -0.018 0.000 1.112 249 A HN 0.971 nan 8.150 nan 0.000 0.606 250 S N 1.135 116.821 115.700 -0.024 0.000 2.414 250 S HA -0.290 4.180 4.470 -0.001 0.000 0.241 250 S C 2.184 176.807 174.600 0.039 0.000 1.079 250 S CA 2.286 60.480 58.200 -0.010 0.000 1.087 250 S CB -0.375 62.803 63.200 -0.037 0.000 0.927 250 S HN 1.060 nan 8.310 nan 0.000 0.456 251 S N 0.786 116.508 115.700 0.037 0.000 2.489 251 S HA 0.099 4.568 4.470 -0.001 0.000 0.228 251 S C 1.147 175.804 174.600 0.094 0.000 0.995 251 S CA 0.310 58.560 58.200 0.082 0.000 0.934 251 S CB -0.150 63.064 63.200 0.023 0.000 0.771 251 S HN 0.340 nan 8.310 nan 0.000 0.522 252 S N 2.094 117.824 115.700 0.049 0.000 2.767 252 S HA 0.185 4.655 4.470 -0.001 0.000 0.253 252 S C 0.689 175.293 174.600 0.008 0.000 1.082 252 S CA -0.562 57.627 58.200 -0.019 0.000 1.148 252 S CB -0.887 62.308 63.200 -0.009 0.000 0.808 252 S HN 0.814 nan 8.310 nan 0.000 0.466 253 Y N 1.336 121.606 120.300 -0.051 0.000 2.544 253 Y HA 0.135 4.685 4.550 -0.001 0.000 0.286 253 Y C 1.255 177.049 175.900 -0.177 0.000 1.141 253 Y CA 0.674 58.791 58.100 0.028 0.000 1.299 253 Y CB -0.528 37.956 38.460 0.041 0.000 1.030 253 Y HN 0.339 nan 8.280 nan 0.000 0.543 254 N N 0.388 118.456 118.700 -1.053 0.000 2.220 254 N HA 0.133 4.872 4.740 -0.001 0.000 0.195 254 N C -0.283 174.822 175.510 -0.673 0.000 1.123 254 N CA 0.119 52.273 53.050 -1.492 0.000 0.874 254 N CB -0.171 37.370 38.487 -1.576 0.000 0.995 254 N HN 0.381 nan 8.380 nan 0.000 0.498 255 M N 0.589 119.974 119.600 -0.359 0.000 2.598 255 M HA 0.507 4.986 4.480 -0.001 0.000 0.317 255 M C -0.063 176.202 176.300 -0.058 0.000 1.201 255 M CA -1.371 53.824 55.300 -0.175 0.000 0.971 255 M CB 2.482 34.986 32.600 -0.161 0.000 1.657 255 M HN -0.131 nan 8.290 nan 0.000 0.470 256 V N 0.355 120.253 119.914 -0.027 0.000 2.966 256 V HA 0.627 4.747 4.120 -0.001 0.000 0.317 256 V C 0.082 176.181 176.094 0.008 0.000 1.070 256 V CA -1.126 61.180 62.300 0.010 0.000 1.008 256 V CB 1.298 33.133 31.823 0.020 0.000 1.070 256 V HN 0.846 nan 8.190 nan 0.000 0.457 257 I N 0.362 120.947 120.570 0.026 0.000 3.110 257 I HA 0.496 4.666 4.170 -0.001 0.000 0.314 257 I C 1.186 177.314 176.117 0.020 0.000 1.020 257 I CA -0.594 60.721 61.300 0.026 0.000 1.169 257 I CB 1.304 39.330 38.000 0.044 0.000 1.437 257 I HN 0.711 nan 8.210 nan 0.000 0.595 258 R N 0.869 121.380 120.500 0.019 0.000 2.062 258 R HA -0.042 4.298 4.340 -0.001 0.000 0.226 258 R C 1.873 178.185 176.300 0.021 0.000 1.125 258 R CA 1.395 57.505 56.100 0.017 0.000 0.966 258 R CB -0.254 30.055 30.300 0.015 0.000 0.861 258 R HN 0.706 nan 8.270 nan 0.000 0.433 259 E N 0.656 120.870 120.200 0.024 0.000 2.164 259 E HA -0.255 4.095 4.350 -0.001 0.000 0.206 259 E C 1.139 177.750 176.600 0.019 0.000 1.032 259 E CA 2.222 58.635 56.400 0.021 0.000 0.832 259 E CB -0.017 29.697 29.700 0.023 0.000 0.742 259 E HN 0.538 nan 8.360 nan 0.000 0.460 260 D N -2.921 117.492 120.400 0.021 0.000 2.473 260 D HA 0.005 4.645 4.640 -0.001 0.000 0.242 260 D C 0.026 176.339 176.300 0.021 0.000 1.106 260 D CA -0.003 54.009 54.000 0.019 0.000 0.854 260 D CB -0.153 40.659 40.800 0.020 0.000 1.192 260 D HN -0.006 nan 8.370 nan 0.000 0.503 261 N N 0.373 119.086 118.700 0.023 0.000 2.756 261 N HA -0.219 4.520 4.740 -0.001 0.000 0.248 261 N C 0.060 175.585 175.510 0.025 0.000 1.062 261 N CA 0.892 53.957 53.050 0.025 0.000 0.696 261 N CB -0.869 37.634 38.487 0.026 0.000 0.946 261 N HN 0.500 nan 8.380 nan 0.000 0.548 262 Q N -1.620 118.195 119.800 0.026 0.000 2.497 262 Q HA 0.249 4.589 4.340 -0.001 0.000 0.201 262 Q C -0.417 175.601 176.000 0.029 0.000 0.724 262 Q CA 0.613 56.431 55.803 0.026 0.000 0.923 262 Q CB 0.298 29.049 28.738 0.022 0.000 1.302 262 Q HN 0.317 nan 8.270 nan 0.000 0.484 263 T N 2.193 116.767 114.554 0.034 0.000 2.853 263 T HA 0.053 4.402 4.350 -0.001 0.000 0.298 263 T C -0.088 174.645 174.700 0.055 0.000 0.978 263 T CA -0.143 61.984 62.100 0.045 0.000 1.152 263 T CB 0.166 69.065 68.868 0.053 0.000 0.914 263 T HN 0.190 nan 8.240 nan 0.000 0.539 264 N N 3.094 121.831 118.700 0.062 0.000 2.440 264 N HA -0.006 4.733 4.740 -0.001 0.000 0.265 264 N C 1.361 176.954 175.510 0.139 0.000 1.239 264 N CA 0.086 53.189 53.050 0.089 0.000 0.909 264 N CB 0.461 38.991 38.487 0.072 0.000 1.066 264 N HN 0.519 nan 8.380 nan 0.000 0.474 265 R N 2.471 123.041 120.500 0.116 0.000 2.094 265 R HA -0.209 4.131 4.340 -0.001 0.000 0.239 265 R C 1.902 178.308 176.300 0.177 0.000 1.137 265 R CA 1.604 57.775 56.100 0.118 0.000 0.943 265 R CB -0.283 30.057 30.300 0.066 0.000 0.850 265 R HN 0.571 nan 8.270 nan 0.000 0.433 266 L N 0.916 122.279 121.223 0.235 0.000 1.955 266 L HA -0.276 4.064 4.340 -0.001 0.000 0.213 266 L C 2.472 179.517 176.870 0.292 0.000 1.072 266 L CA 2.007 56.998 54.840 0.251 0.000 0.755 266 L CB -0.606 41.567 42.059 0.190 0.000 0.888 266 L HN 0.123 nan 8.230 nan 0.000 0.432 267 Q N -0.284 119.810 119.800 0.489 0.000 2.133 267 Q HA -0.317 4.023 4.340 -0.001 0.000 0.208 267 Q C 2.043 178.173 176.000 0.218 0.000 0.991 267 Q CA 2.339 58.366 55.803 0.372 0.000 0.867 267 Q CB -0.333 28.570 28.738 0.275 0.000 0.911 267 Q HN 0.643 nan 8.270 nan 0.000 0.417 268 E N -0.553 119.764 120.200 0.196 0.000 2.023 268 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 268 E C 1.749 178.483 176.600 0.222 0.000 1.003 268 E CA 1.956 58.460 56.400 0.173 0.000 0.809 268 E CB -0.752 29.037 29.700 0.147 0.000 0.755 268 E HN 0.399 nan 8.360 nan 0.000 0.449 269 A N 0.388 123.359 122.820 0.253 0.000 2.015 269 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 269 A C 2.343 180.185 177.584 0.429 0.000 1.163 269 A CA 1.193 53.449 52.037 0.366 0.000 0.646 269 A CB -0.708 18.478 19.000 0.309 0.000 0.806 269 A HN 0.378 nan 8.150 nan 0.000 0.448 270 L N 0.548 121.886 121.223 0.192 0.000 1.970 270 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 270 L C 1.409 178.360 176.870 0.135 0.000 1.071 270 L CA 1.635 56.437 54.840 -0.064 0.000 0.751 270 L CB -0.485 41.463 42.059 -0.186 0.000 0.889 270 L HN 0.557 nan 8.230 nan 0.000 0.432 271 N N 0.038 118.829 118.700 0.152 0.000 2.362 271 N HA -0.048 4.691 4.740 -0.001 0.000 0.211 271 N C 1.265 176.891 175.510 0.193 0.000 1.170 271 N CA 0.148 53.287 53.050 0.148 0.000 0.828 271 N CB 0.455 39.004 38.487 0.104 0.000 1.034 271 N HN 0.242 nan 8.380 nan 0.000 0.475 272 L N -0.176 121.230 121.223 0.306 0.000 2.221 272 L HA 0.250 4.589 4.340 -0.001 0.000 0.202 272 L C 1.814 178.882 176.870 0.330 0.000 1.074 272 L CA 0.720 55.777 54.840 0.362 0.000 0.795 272 L CB -1.186 41.193 42.059 0.533 0.000 0.960 272 L HN -0.045 nan 8.230 nan 0.000 0.458 273 F N 1.574 121.621 119.950 0.162 0.000 2.043 273 F HA -0.300 4.226 4.527 -0.001 0.000 0.297 273 F C 2.593 178.375 175.800 -0.030 0.000 1.118 273 F CA 2.534 60.415 58.000 -0.199 0.000 1.202 273 F CB -0.648 38.415 39.000 0.105 0.000 0.965 273 F HN 0.162 nan 8.300 nan 0.000 0.482 274 K N -0.073 120.305 120.400 -0.035 0.000 2.032 274 K HA -0.234 4.086 4.320 -0.001 0.000 0.218 274 K C 2.160 178.731 176.600 -0.048 0.000 1.054 274 K CA 2.231 58.465 56.287 -0.088 0.000 0.941 274 K CB -0.580 31.931 32.500 0.018 0.000 0.720 274 K HN 0.304 nan 8.250 nan 0.000 0.449 275 S N 0.373 116.089 115.700 0.028 0.000 2.493 275 S HA -0.086 4.383 4.470 -0.001 0.000 0.243 275 S C 1.628 176.266 174.600 0.063 0.000 0.991 275 S CA 0.710 58.941 58.200 0.052 0.000 0.957 275 S CB -0.056 63.205 63.200 0.102 0.000 0.756 275 S HN 0.268 nan 8.310 nan 0.000 0.521 276 I N -0.656 119.929 120.570 0.024 0.000 2.947 276 I HA 0.034 4.203 4.170 -0.001 0.000 0.263 276 I C 1.991 178.080 176.117 -0.047 0.000 1.130 276 I CA 0.467 61.777 61.300 0.017 0.000 1.448 276 I CB -0.916 37.091 38.000 0.012 0.000 1.222 276 I HN 0.539 nan 8.210 nan 0.000 0.453 277 W N 3.101 124.188 121.300 -0.355 0.000 2.392 277 W HA -0.118 4.542 4.660 -0.001 0.000 0.279 277 W C 0.675 177.088 176.519 -0.177 0.000 1.225 277 W CA 0.883 58.003 57.345 -0.376 0.000 1.233 277 W CB -0.040 28.899 29.460 -0.869 0.000 1.122 277 W HN 0.152 nan 8.180 nan 0.000 0.561 278 N N 1.541 120.059 118.700 -0.302 0.000 2.273 278 N HA -0.042 4.698 4.740 -0.001 0.000 0.231 278 N C -0.294 175.086 175.510 -0.217 0.000 1.134 278 N CA -0.025 52.826 53.050 -0.331 0.000 0.856 278 N CB -0.259 38.101 38.487 -0.211 0.000 1.068 278 N HN 0.063 nan 8.380 nan 0.000 0.510 279 N N 1.908 120.509 118.700 -0.165 0.000 2.530 279 N HA 0.010 4.750 4.740 -0.001 0.000 0.273 279 N C 1.309 176.707 175.510 -0.188 0.000 1.173 279 N CA -0.017 52.977 53.050 -0.093 0.000 0.967 279 N CB 1.366 39.874 38.487 0.035 0.000 1.109 279 N HN 0.184 nan 8.380 nan 0.000 0.453 280 R N 3.167 123.498 120.500 -0.282 0.000 2.120 280 R HA -0.051 4.288 4.340 -0.001 0.000 0.234 280 R C 0.568 176.612 176.300 -0.427 0.000 1.123 280 R CA 1.204 57.004 56.100 -0.501 0.000 0.975 280 R CB -0.050 29.720 30.300 -0.883 0.000 0.866 280 R HN 0.656 nan 8.270 nan 0.000 0.446 281 W N 0.506 121.802 121.300 -0.007 0.000 3.330 281 W HA 0.271 4.930 4.660 -0.003 0.000 0.348 281 W C -0.042 176.430 176.519 -0.078 0.000 1.205 281 W CA -0.203 57.146 57.345 0.008 0.000 1.841 281 W CB 0.310 29.862 29.460 0.153 0.000 1.084 281 W HN 0.083 nan 8.180 nan 0.000 0.665 282 L N -0.082 121.129 121.223 -0.020 0.000 3.443 282 L HA 0.250 4.589 4.340 -0.001 0.000 0.339 282 L C 1.551 178.234 176.870 -0.310 0.000 1.326 282 L CA -0.115 54.644 54.840 -0.134 0.000 0.920 282 L CB 0.152 42.108 42.059 -0.173 0.000 1.364 282 L HN -0.237 nan 8.230 nan 0.000 0.612 283 R N -0.863 119.382 120.500 -0.424 0.000 2.240 283 R HA 0.057 4.396 4.340 -0.001 0.000 0.203 283 R C 1.607 177.372 176.300 -0.891 0.000 1.011 283 R CA 0.960 56.587 56.100 -0.789 0.000 1.007 283 R CB -0.018 29.973 30.300 -0.515 0.000 0.911 283 R HN 0.222 nan 8.270 nan 0.000 0.468 284 T N 1.478 115.764 114.554 -0.446 0.000 2.668 284 T HA 0.020 4.369 4.350 -0.001 0.000 0.258 284 T C 0.965 175.564 174.700 -0.168 0.000 1.051 284 T CA 0.561 62.507 62.100 -0.257 0.000 1.155 284 T CB 0.018 68.822 68.868 -0.106 0.000 0.864 284 T HN -0.059 nan 8.240 nan 0.000 0.413 285 I N 2.718 123.239 120.570 -0.083 0.000 2.662 285 I HA 0.102 4.271 4.170 -0.001 0.000 0.285 285 I C 0.749 177.034 176.117 0.280 0.000 1.161 285 I CA 0.036 61.383 61.300 0.078 0.000 1.415 285 I CB -0.315 37.703 38.000 0.030 0.000 1.385 285 I HN 0.100 nan 8.210 nan 0.000 0.552 286 S N 5.525 121.415 115.700 0.317 0.000 2.584 286 S HA 0.493 4.963 4.470 -0.001 0.000 0.273 286 S C -0.195 174.606 174.600 0.335 0.000 1.311 286 S CA -0.569 57.869 58.200 0.397 0.000 1.034 286 S CB 0.942 64.407 63.200 0.441 0.000 0.939 286 S HN 0.327 nan 8.310 nan 0.000 0.513 287 V N 5.884 125.982 119.914 0.307 0.000 2.378 287 V HA 0.421 4.541 4.120 -0.001 0.000 0.288 287 V C -0.291 175.947 176.094 0.240 0.000 1.016 287 V CA -0.640 61.811 62.300 0.251 0.000 0.840 287 V CB 1.184 33.173 31.823 0.277 0.000 0.994 287 V HN 0.749 nan 8.190 nan 0.000 0.431 288 I N 5.673 126.349 120.570 0.176 0.000 2.322 288 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 288 I C -0.233 175.815 176.117 -0.114 0.000 1.060 288 I CA -0.316 61.037 61.300 0.087 0.000 1.309 288 I CB 0.897 38.809 38.000 -0.147 0.000 1.415 288 I HN 0.411 nan 8.210 nan 0.000 0.492 289 L N 8.095 129.322 121.223 0.006 0.000 2.281 289 L HA 0.421 4.761 4.340 -0.001 0.000 0.285 289 L C -0.904 175.985 176.870 0.032 0.000 1.074 289 L CA 0.250 55.047 54.840 -0.073 0.000 0.817 289 L CB 0.206 42.142 42.059 -0.206 0.000 1.168 289 L HN 0.219 nan 8.230 nan 0.000 0.434 290 F N 6.251 126.133 119.950 -0.114 0.000 2.350 290 F HA 0.326 4.852 4.527 -0.001 0.000 0.365 290 F C 0.159 175.841 175.800 -0.198 0.000 1.122 290 F CA -0.959 56.960 58.000 -0.134 0.000 1.139 290 F CB 0.662 39.582 39.000 -0.133 0.000 1.220 290 F HN 0.299 nan 8.300 nan 0.000 0.499 291 L N 4.399 125.633 121.223 0.018 0.000 2.415 291 L HA 0.097 4.437 4.340 -0.001 0.000 0.269 291 L C 0.578 177.433 176.870 -0.025 0.000 1.244 291 L CA -0.106 54.687 54.840 -0.079 0.000 1.113 291 L CB -0.775 41.267 42.059 -0.029 0.000 1.352 291 L HN 0.460 nan 8.230 nan 0.000 0.433 292 N N 2.685 121.354 118.700 -0.051 0.000 2.399 292 N HA 0.100 4.839 4.740 -0.001 0.000 0.250 292 N C 0.062 175.538 175.510 -0.056 0.000 1.272 292 N CA 0.058 53.073 53.050 -0.059 0.000 0.928 292 N CB 0.469 38.921 38.487 -0.057 0.000 1.158 292 N HN 0.310 nan 8.380 nan 0.000 0.463 293 K N -0.051 120.311 120.400 -0.064 0.000 3.263 293 K HA -0.160 4.159 4.320 -0.001 0.000 0.277 293 K C 0.076 176.646 176.600 -0.050 0.000 1.207 293 K CA 0.143 56.396 56.287 -0.056 0.000 0.818 293 K CB -0.887 31.587 32.500 -0.045 0.000 1.313 293 K HN 0.583 nan 8.250 nan 0.000 0.512 294 Q N 0.486 120.251 119.800 -0.058 0.000 2.230 294 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 294 Q C 1.440 177.400 176.000 -0.067 0.000 0.963 294 Q CA 2.090 57.851 55.803 -0.070 0.000 0.866 294 Q CB 0.067 28.763 28.738 -0.070 0.000 0.931 294 Q HN 0.601 nan 8.270 nan 0.000 0.452 295 D N 0.437 120.804 120.400 -0.056 0.000 2.077 295 D HA -0.170 4.469 4.640 -0.001 0.000 0.196 295 D C 2.081 178.365 176.300 -0.028 0.000 0.986 295 D CA 0.820 54.793 54.000 -0.044 0.000 0.829 295 D CB -0.876 39.895 40.800 -0.048 0.000 0.983 295 D HN 0.180 nan 8.370 nan 0.000 0.453 296 L N -0.391 120.818 121.223 -0.023 0.000 2.013 296 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 296 L C 2.693 179.568 176.870 0.008 0.000 1.073 296 L CA 0.897 55.734 54.840 -0.004 0.000 0.753 296 L CB -0.586 41.467 42.059 -0.011 0.000 0.890 296 L HN 0.069 nan 8.230 nan 0.000 0.432 297 L N 0.226 121.448 121.223 -0.002 0.000 1.951 297 L HA -0.272 4.068 4.340 -0.001 0.000 0.222 297 L C 2.733 179.598 176.870 -0.008 0.000 1.078 297 L CA 2.279 57.123 54.840 0.006 0.000 0.778 297 L CB -0.725 41.311 42.059 -0.039 0.000 0.893 297 L HN 0.200 nan 8.230 nan 0.000 0.436 298 A N -0.930 121.866 122.820 -0.040 0.000 1.896 298 A HA -0.390 3.930 4.320 -0.001 0.000 0.220 298 A C 2.273 179.853 177.584 -0.007 0.000 1.206 298 A CA 2.430 54.444 52.037 -0.039 0.000 0.647 298 A CB -1.167 17.804 19.000 -0.048 0.000 0.828 298 A HN 0.695 nan 8.150 nan 0.000 0.455 299 E N -0.475 119.728 120.200 0.005 0.000 2.086 299 E HA -0.285 4.064 4.350 -0.001 0.000 0.205 299 E C 2.146 178.768 176.600 0.037 0.000 1.027 299 E CA 1.988 58.402 56.400 0.023 0.000 0.830 299 E CB -0.165 29.553 29.700 0.030 0.000 0.751 299 E HN 0.665 nan 8.360 nan 0.000 0.456 300 K N -0.120 120.312 120.400 0.053 0.000 2.026 300 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 300 K C 2.242 178.891 176.600 0.081 0.000 1.048 300 K CA 1.414 57.752 56.287 0.086 0.000 0.929 300 K CB -0.129 32.472 32.500 0.168 0.000 0.713 300 K HN 0.061 nan 8.250 nan 0.000 0.439 301 V N 2.193 122.132 119.914 0.043 0.000 2.255 301 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 301 V C 2.357 178.462 176.094 0.018 0.000 1.051 301 V CA 1.704 64.003 62.300 -0.002 0.000 1.018 301 V CB -0.531 31.267 31.823 -0.042 0.000 0.641 301 V HN 0.286 nan 8.190 nan 0.000 0.445 302 L N -0.014 121.221 121.223 0.020 0.000 1.988 302 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 302 L C 2.842 179.732 176.870 0.034 0.000 1.071 302 L CA 1.700 56.555 54.840 0.025 0.000 0.744 302 L CB -0.991 41.080 42.059 0.020 0.000 0.893 302 L HN 0.381 nan 8.230 nan 0.000 0.433 303 A N -0.127 122.716 122.820 0.039 0.000 2.009 303 A HA -0.264 4.056 4.320 -0.001 0.000 0.222 303 A C 1.964 179.577 177.584 0.047 0.000 1.175 303 A CA 1.923 53.987 52.037 0.045 0.000 0.651 303 A CB -1.194 17.836 19.000 0.049 0.000 0.815 303 A HN 0.713 nan 8.150 nan 0.000 0.459 304 G N -1.480 107.351 108.800 0.052 0.000 2.196 304 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.268 304 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.268 304 G C 1.038 175.978 174.900 0.067 0.000 0.975 304 G CA 1.305 46.438 45.100 0.055 0.000 0.648 304 G HN 0.625 nan 8.290 nan 0.000 0.538 305 K N 0.563 121.004 120.400 0.069 0.000 1.973 305 K HA 0.013 4.332 4.320 -0.001 0.000 0.212 305 K C 1.772 178.427 176.600 0.091 0.000 1.047 305 K CA 1.541 57.868 56.287 0.067 0.000 0.937 305 K CB -0.360 32.170 32.500 0.051 0.000 0.721 305 K HN 0.772 nan 8.250 nan 0.000 0.440 306 S N 1.542 117.317 115.700 0.126 0.000 2.462 306 S HA 0.277 4.747 4.470 -0.001 0.000 0.294 306 S C -0.248 174.525 174.600 0.289 0.000 1.144 306 S CA -0.991 57.337 58.200 0.214 0.000 1.088 306 S CB 1.720 65.075 63.200 0.259 0.000 1.009 306 S HN -0.014 nan 8.310 nan 0.000 0.484 307 K N 2.679 123.223 120.400 0.240 0.000 2.237 307 K HA 0.290 4.609 4.320 -0.001 0.000 0.270 307 K C 0.992 177.757 176.600 0.275 0.000 1.015 307 K CA -0.433 55.951 56.287 0.161 0.000 0.949 307 K CB 0.732 33.282 32.500 0.083 0.000 0.976 307 K HN 0.660 nan 8.250 nan 0.000 0.472 308 I N 2.041 122.582 120.570 -0.047 0.000 2.206 308 I HA -0.245 3.924 4.170 -0.001 0.000 0.239 308 I C 2.419 178.578 176.117 0.069 0.000 1.078 308 I CA 1.026 62.240 61.300 -0.143 0.000 1.367 308 I CB -0.447 36.993 38.000 -0.934 0.000 1.078 308 I HN 0.699 nan 8.210 nan 0.000 0.413 309 E N 1.498 121.687 120.200 -0.019 0.000 2.169 309 E HA -0.305 4.044 4.350 -0.001 0.000 0.202 309 E C 1.356 178.035 176.600 0.131 0.000 1.016 309 E CA 1.846 58.363 56.400 0.195 0.000 0.817 309 E CB -1.039 28.829 29.700 0.280 0.000 0.736 309 E HN 0.469 nan 8.360 nan 0.000 0.462 310 D N 0.436 120.861 120.400 0.041 0.000 2.116 310 D HA -0.186 4.453 4.640 -0.001 0.000 0.193 310 D C 1.976 178.137 176.300 -0.232 0.000 0.998 310 D CA 1.545 55.458 54.000 -0.145 0.000 0.836 310 D CB -0.496 40.122 40.800 -0.303 0.000 0.951 310 D HN 0.440 nan 8.370 nan 0.000 0.449 311 Y N -1.520 118.873 120.300 0.156 0.000 2.420 311 Y HA 0.081 4.630 4.550 -0.001 0.000 0.292 311 Y C 0.726 176.581 175.900 -0.074 0.000 1.119 311 Y CA 0.281 58.445 58.100 0.107 0.000 1.229 311 Y CB 0.205 38.842 38.460 0.295 0.000 1.026 311 Y HN -0.170 nan 8.280 nan 0.000 0.554 312 F N 0.245 120.362 119.950 0.278 0.000 2.872 312 F HA 0.342 4.868 4.527 -0.001 0.000 0.365 312 F C -1.967 173.972 175.800 0.233 0.000 1.296 312 F CA -2.699 55.457 58.000 0.260 0.000 1.199 312 F CB 1.143 40.346 39.000 0.338 0.000 1.687 312 F HN -0.197 nan 8.300 nan 0.000 0.604 313 P HA -0.276 nan 4.420 nan 0.000 0.219 313 P C 1.276 178.692 177.300 0.193 0.000 1.147 313 P CA 1.627 64.828 63.100 0.167 0.000 0.821 313 P CB 0.199 31.955 31.700 0.094 0.000 0.771 314 E N -0.431 119.932 120.200 0.272 0.000 2.107 314 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 314 E C 2.000 178.682 176.600 0.137 0.000 0.982 314 E CA 0.627 57.178 56.400 0.250 0.000 0.809 314 E CB -1.574 28.339 29.700 0.355 0.000 0.756 314 E HN 0.251 nan 8.360 nan 0.000 0.459 315 F N 2.819 122.655 119.950 -0.191 0.000 2.214 315 F HA -0.259 4.268 4.527 -0.001 0.000 0.302 315 F C 2.242 177.882 175.800 -0.267 0.000 1.063 315 F CA 1.756 59.306 58.000 -0.751 0.000 1.319 315 F CB -0.133 38.355 39.000 -0.854 0.000 1.046 315 F HN 0.104 nan 8.300 nan 0.000 0.505 316 A N -0.132 122.657 122.820 -0.053 0.000 2.014 316 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 316 A C 2.084 179.604 177.584 -0.107 0.000 1.163 316 A CA 1.389 53.391 52.037 -0.058 0.000 0.652 316 A CB -0.503 18.529 19.000 0.054 0.000 0.808 316 A HN 0.377 nan 8.150 nan 0.000 0.449 317 R N -2.099 118.367 120.500 -0.058 0.000 2.300 317 R HA 0.168 4.508 4.340 -0.001 0.000 0.199 317 R C 0.026 176.295 176.300 -0.051 0.000 0.920 317 R CA -0.282 55.800 56.100 -0.031 0.000 1.046 317 R CB -0.555 29.761 30.300 0.028 0.000 0.984 317 R HN 0.511 nan 8.270 nan 0.000 0.493 318 Y N -0.431 119.703 120.300 -0.278 0.000 2.397 318 Y HA 0.265 4.815 4.550 -0.001 0.000 0.335 318 Y C 0.363 176.097 175.900 -0.276 0.000 1.213 318 Y CA 0.729 58.662 58.100 -0.278 0.000 1.391 318 Y CB 0.807 38.970 38.460 -0.495 0.000 1.293 318 Y HN -0.044 nan 8.280 nan 0.000 0.557 319 T N 2.332 116.428 114.554 -0.763 0.000 2.831 319 T HA 0.327 4.676 4.350 -0.001 0.000 0.287 319 T C -1.038 173.162 174.700 -0.833 0.000 1.070 319 T CA -0.550 61.200 62.100 -0.585 0.000 1.010 319 T CB 1.350 70.031 68.868 -0.312 0.000 1.264 319 T HN 0.713 nan 8.240 nan 0.000 0.532 320 T N 2.672 117.012 114.554 -0.356 0.000 2.767 320 T HA 0.636 4.986 4.350 -0.001 0.000 0.288 320 T C -2.469 172.122 174.700 -0.180 0.000 0.963 320 T CA -1.385 60.613 62.100 -0.170 0.000 1.019 320 T CB 0.367 69.217 68.868 -0.030 0.000 0.923 320 T HN 0.419 nan 8.240 nan 0.000 0.468 321 P HA 0.202 nan 4.420 nan 0.000 0.265 321 P C 0.827 178.014 177.300 -0.189 0.000 1.193 321 P CA -0.307 62.674 63.100 -0.197 0.000 0.765 321 P CB 0.629 32.168 31.700 -0.269 0.000 0.823 322 E N 1.991 122.111 120.200 -0.133 0.000 2.051 322 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 322 E C 0.987 177.534 176.600 -0.089 0.000 0.991 322 E CA 1.651 57.994 56.400 -0.095 0.000 0.799 322 E CB -0.631 29.029 29.700 -0.067 0.000 0.748 322 E HN 0.644 nan 8.360 nan 0.000 0.449 323 D N 0.579 120.922 120.400 -0.094 0.000 2.403 323 D HA -0.000 4.639 4.640 -0.001 0.000 0.227 323 D C 0.257 176.509 176.300 -0.080 0.000 0.995 323 D CA 0.629 54.590 54.000 -0.065 0.000 0.928 323 D CB -0.488 40.287 40.800 -0.042 0.000 0.887 323 D HN 0.066 nan 8.370 nan 0.000 0.529 324 A N 1.009 123.722 122.820 -0.178 0.000 2.589 324 A HA 0.144 4.464 4.320 -0.001 0.000 0.259 324 A C 0.943 178.578 177.584 0.085 0.000 1.000 324 A CA 0.923 52.858 52.037 -0.170 0.000 0.847 324 A CB -0.402 18.529 19.000 -0.113 0.000 0.885 324 A HN 0.329 nan 8.150 nan 0.000 0.508 325 T N 4.292 119.034 114.554 0.313 0.000 3.390 325 T HA 0.487 4.837 4.350 -0.001 0.000 0.315 325 T C -2.185 172.688 174.700 0.288 0.000 1.799 325 T CA -1.535 60.725 62.100 0.267 0.000 1.553 325 T CB -0.044 68.952 68.868 0.213 0.000 1.002 325 T HN 0.532 nan 8.240 nan 0.000 0.715 326 P HA 0.218 nan 4.420 nan 0.000 0.270 326 P C 0.205 177.562 177.300 0.096 0.000 1.242 326 P CA -0.134 63.063 63.100 0.162 0.000 0.768 326 P CB 0.620 32.393 31.700 0.121 0.000 0.820 327 E N 4.434 124.673 120.200 0.066 0.000 2.565 327 E HA -0.048 4.301 4.350 -0.001 0.000 0.268 327 E C -1.985 174.634 176.600 0.031 0.000 1.000 327 E CA -0.700 55.724 56.400 0.040 0.000 0.964 327 E CB -0.378 29.326 29.700 0.008 0.000 0.955 327 E HN 0.380 nan 8.360 nan 0.000 0.459 328 P HA 0.153 nan 4.420 nan 0.000 0.280 328 P C 0.538 177.848 177.300 0.016 0.000 1.300 328 P CA 0.354 63.468 63.100 0.024 0.000 0.785 328 P CB 0.631 32.344 31.700 0.021 0.000 0.874 329 G N 2.272 111.082 108.800 0.017 0.000 2.195 329 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.246 329 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.246 329 G C 0.206 175.113 174.900 0.011 0.000 0.984 329 G CA 0.074 45.182 45.100 0.013 0.000 0.633 329 G HN 0.677 nan 8.290 nan 0.000 0.525 330 E N 1.123 121.328 120.200 0.010 0.000 2.413 330 E HA 0.346 4.696 4.350 -0.001 0.000 0.263 330 E C -0.012 176.595 176.600 0.010 0.000 1.015 330 E CA 0.064 56.466 56.400 0.002 0.000 0.916 330 E CB 0.319 30.014 29.700 -0.009 0.000 0.947 330 E HN 0.298 nan 8.360 nan 0.000 0.440 331 D N 4.300 124.704 120.400 0.006 0.000 2.351 331 D HA 0.054 4.693 4.640 -0.001 0.000 0.251 331 D C -1.445 174.872 176.300 0.028 0.000 1.137 331 D CA -1.758 52.252 54.000 0.017 0.000 0.879 331 D CB 1.200 42.008 40.800 0.015 0.000 1.181 331 D HN 0.267 nan 8.370 nan 0.000 0.448 332 P HA -0.154 nan 4.420 nan 0.000 0.219 332 P C 0.953 178.296 177.300 0.071 0.000 1.146 332 P CA 1.091 64.223 63.100 0.052 0.000 0.808 332 P CB 0.316 32.042 31.700 0.042 0.000 0.779 333 R N -0.659 119.881 120.500 0.066 0.000 2.100 333 R HA 0.032 4.372 4.340 -0.001 0.000 0.220 333 R C 2.439 178.788 176.300 0.083 0.000 1.091 333 R CA 0.524 56.680 56.100 0.093 0.000 0.986 333 R CB -0.943 29.407 30.300 0.083 0.000 0.888 333 R HN -0.008 nan 8.270 nan 0.000 0.444 334 V N 0.830 120.766 119.914 0.037 0.000 2.332 334 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 334 V C 1.924 178.015 176.094 -0.004 0.000 1.055 334 V CA 2.387 64.684 62.300 -0.004 0.000 1.038 334 V CB -0.530 31.273 31.823 -0.033 0.000 0.651 334 V HN 0.477 nan 8.190 nan 0.000 0.450 335 T N -0.592 113.978 114.554 0.028 0.000 2.759 335 T HA -0.266 4.084 4.350 -0.001 0.000 0.269 335 T C 1.961 176.770 174.700 0.181 0.000 1.042 335 T CA 1.628 63.766 62.100 0.065 0.000 1.140 335 T CB -0.304 68.636 68.868 0.120 0.000 0.864 335 T HN 0.393 nan 8.240 nan 0.000 0.455 336 R N 1.042 121.661 120.500 0.198 0.000 2.080 336 R HA -0.092 4.247 4.340 -0.001 0.000 0.236 336 R C 2.701 179.205 176.300 0.340 0.000 1.137 336 R CA 1.676 57.961 56.100 0.307 0.000 0.943 336 R CB -0.530 29.942 30.300 0.287 0.000 0.846 336 R HN 0.426 nan 8.270 nan 0.000 0.431 337 A N 1.674 124.635 122.820 0.236 0.000 1.897 337 A HA -0.182 4.138 4.320 -0.001 0.000 0.215 337 A C 1.990 179.629 177.584 0.093 0.000 1.181 337 A CA 1.675 53.822 52.037 0.184 0.000 0.620 337 A CB -0.420 18.552 19.000 -0.046 0.000 0.821 337 A HN 0.540 nan 8.150 nan 0.000 0.443 338 K N -2.067 118.296 120.400 -0.061 0.000 2.103 338 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 338 K C 1.729 178.235 176.600 -0.157 0.000 1.048 338 K CA 1.873 58.003 56.287 -0.262 0.000 0.930 338 K CB -0.510 31.620 32.500 -0.616 0.000 0.716 338 K HN 0.386 nan 8.250 nan 0.000 0.444 339 Y N 0.146 120.447 120.300 0.002 0.000 2.243 339 Y HA -0.032 4.518 4.550 -0.001 0.000 0.293 339 Y C 2.157 178.171 175.900 0.190 0.000 1.124 339 Y CA 0.703 58.941 58.100 0.230 0.000 1.159 339 Y CB -0.549 38.075 38.460 0.273 0.000 1.008 339 Y HN 0.123 nan 8.280 nan 0.000 0.527 340 F N 0.428 120.456 119.950 0.131 0.000 2.091 340 F HA -0.287 4.240 4.527 -0.001 0.000 0.299 340 F C 2.028 177.770 175.800 -0.098 0.000 1.103 340 F CA 1.603 59.429 58.000 -0.290 0.000 1.228 340 F CB -0.943 37.624 39.000 -0.721 0.000 0.984 340 F HN 0.001 nan 8.300 nan 0.000 0.477 341 I N 0.464 120.838 120.570 -0.327 0.000 2.264 341 I HA -0.322 3.847 4.170 -0.001 0.000 0.248 341 I C 2.791 178.855 176.117 -0.088 0.000 1.111 341 I CA 1.655 62.734 61.300 -0.368 0.000 1.382 341 I CB -0.517 37.391 38.000 -0.153 0.000 1.060 341 I HN 0.174 nan 8.210 nan 0.000 0.418 342 R N 0.843 121.375 120.500 0.053 0.000 2.105 342 R HA -0.216 4.123 4.340 -0.001 0.000 0.239 342 R C 1.485 177.858 176.300 0.122 0.000 1.135 342 R CA 2.058 58.227 56.100 0.116 0.000 0.967 342 R CB -0.275 30.169 30.300 0.240 0.000 0.861 342 R HN 0.407 nan 8.270 nan 0.000 0.442 343 D N 0.173 120.613 120.400 0.067 0.000 2.317 343 D HA -0.090 4.550 4.640 -0.001 0.000 0.211 343 D C 1.468 177.755 176.300 -0.023 0.000 0.966 343 D CA 0.511 54.553 54.000 0.070 0.000 0.876 343 D CB 0.041 40.951 40.800 0.184 0.000 0.927 343 D HN 0.342 nan 8.370 nan 0.000 0.519 344 E N 0.223 120.311 120.200 -0.187 0.000 2.150 344 E HA -0.093 4.257 4.350 -0.001 0.000 0.193 344 E C 1.765 178.274 176.600 -0.151 0.000 0.985 344 E CA 0.507 56.769 56.400 -0.230 0.000 0.814 344 E CB -0.210 29.220 29.700 -0.450 0.000 0.752 344 E HN 0.401 nan 8.360 nan 0.000 0.466 345 F N 0.424 120.309 119.950 -0.108 0.000 2.416 345 F HA 0.044 4.570 4.527 -0.001 0.000 0.296 345 F C 2.232 178.047 175.800 0.026 0.000 1.099 345 F CA 0.332 58.306 58.000 -0.043 0.000 1.427 345 F CB 0.030 38.850 39.000 -0.299 0.000 1.079 345 F HN -0.072 nan 8.300 nan 0.000 0.536 346 L N -0.334 120.975 121.223 0.143 0.000 2.313 346 L HA -0.076 4.263 4.340 -0.001 0.000 0.214 346 L C 2.098 178.990 176.870 0.036 0.000 1.119 346 L CA 0.938 55.812 54.840 0.057 0.000 0.809 346 L CB -0.474 41.616 42.059 0.053 0.000 0.933 346 L HN 0.108 nan 8.230 nan 0.000 0.449 347 R N -0.141 120.388 120.500 0.048 0.000 2.235 347 R HA -0.023 4.316 4.340 -0.001 0.000 0.213 347 R C 2.003 178.329 176.300 0.043 0.000 1.059 347 R CA 0.869 56.996 56.100 0.045 0.000 0.997 347 R CB -0.002 30.326 30.300 0.046 0.000 0.884 347 R HN 0.372 nan 8.270 nan 0.000 0.462 348 I N -0.031 120.563 120.570 0.039 0.000 2.385 348 I HA -0.178 3.992 4.170 -0.001 0.000 0.244 348 I C 2.472 178.511 176.117 -0.130 0.000 1.089 348 I CA 0.939 62.246 61.300 0.012 0.000 1.410 348 I CB -0.328 37.675 38.000 0.006 0.000 1.117 348 I HN 0.131 nan 8.210 nan 0.000 0.429 349 S N 0.306 115.750 115.700 -0.426 0.000 2.359 349 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 349 S C 2.030 176.476 174.600 -0.257 0.000 1.035 349 S CA 1.968 59.535 58.200 -1.054 0.000 1.018 349 S CB -1.125 61.559 63.200 -0.861 0.000 0.876 349 S HN 0.340 nan 8.310 nan 0.000 0.448 350 T N 2.867 117.371 114.554 -0.082 0.000 2.684 350 T HA 0.012 4.361 4.350 -0.001 0.000 0.267 350 T C 2.012 176.783 174.700 0.118 0.000 1.036 350 T CA 1.609 63.733 62.100 0.039 0.000 1.148 350 T CB -0.887 67.999 68.868 0.031 0.000 0.863 350 T HN 0.670 nan 8.240 nan 0.000 0.436 351 A N 1.091 123.987 122.820 0.128 0.000 2.248 351 A HA 0.281 4.600 4.320 -0.001 0.000 0.210 351 A C 1.318 178.983 177.584 0.134 0.000 1.174 351 A CA 0.974 53.082 52.037 0.118 0.000 0.750 351 A CB -0.351 18.705 19.000 0.092 0.000 0.780 351 A HN 0.617 nan 8.150 nan 0.000 0.478 352 S N -5.381 110.452 115.700 0.222 0.000 2.761 352 S HA 0.587 5.057 4.470 -0.001 0.000 0.290 352 S C 0.799 175.476 174.600 0.128 0.000 1.222 352 S CA 0.288 58.552 58.200 0.106 0.000 0.954 352 S CB 0.439 63.629 63.200 -0.017 0.000 1.281 352 S HN 1.822 nan 8.310 nan 0.000 0.527 353 G N 0.330 109.040 108.800 -0.149 0.000 2.284 353 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.230 353 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.230 353 G C -0.022 174.834 174.900 -0.073 0.000 1.021 353 G CA 0.854 45.803 45.100 -0.251 0.000 0.619 353 G HN 1.729 nan 8.290 nan 0.000 0.510 354 D N -1.302 119.078 120.400 -0.033 0.000 2.809 354 D HA 0.133 4.772 4.640 -0.001 0.000 0.234 354 D C 1.634 177.905 176.300 -0.048 0.000 1.111 354 D CA 2.336 56.313 54.000 -0.038 0.000 0.726 354 D CB -1.478 39.282 40.800 -0.067 0.000 1.089 354 D HN 2.022 nan 8.370 nan 0.000 0.436 355 G N 0.154 108.917 108.800 -0.062 0.000 2.402 355 G HA2 -0.436 3.524 3.960 -0.001 0.000 0.300 355 G HA3 -0.436 3.524 3.960 -0.001 0.000 0.300 355 G C 0.940 175.699 174.900 -0.235 0.000 0.987 355 G CA 1.030 46.060 45.100 -0.116 0.000 0.881 355 G HN 0.624 nan 8.290 nan 0.000 0.512 356 R N -0.454 119.887 120.500 -0.266 0.000 2.373 356 R HA 0.251 4.590 4.340 -0.001 0.000 0.221 356 R C 0.862 177.077 176.300 -0.141 0.000 0.893 356 R CA 0.805 56.809 56.100 -0.161 0.000 1.049 356 R CB 0.488 30.706 30.300 -0.137 0.000 1.119 356 R HN 0.875 nan 8.270 nan 0.000 0.535 357 H N -3.762 115.006 119.070 -0.504 0.000 3.014 357 H HA 0.373 4.928 4.556 -0.001 0.000 0.337 357 H C -1.671 173.394 175.328 -0.438 0.000 1.320 357 H CA -1.243 54.600 56.048 -0.342 0.000 1.128 357 H CB 0.841 30.569 29.762 -0.057 0.000 1.862 357 H HN -0.163 nan 8.280 nan 0.000 0.536 358 Y N -0.963 119.411 120.300 0.124 0.000 2.669 358 Y HA 0.560 5.109 4.550 -0.001 0.000 0.335 358 Y C -0.670 174.978 175.900 -0.421 0.000 1.116 358 Y CA -1.273 56.729 58.100 -0.163 0.000 1.081 358 Y CB 1.743 40.046 38.460 -0.262 0.000 1.297 358 Y HN 0.769 nan 8.280 nan 0.000 0.484 359 C N 1.549 120.607 119.300 -0.405 0.000 2.322 359 C HA 0.618 5.077 4.460 -0.001 0.000 0.324 359 C C -1.279 173.437 174.990 -0.456 0.000 1.284 359 C CA -0.852 57.928 59.018 -0.396 0.000 1.606 359 C CB -1.155 26.364 27.740 -0.368 0.000 2.251 359 C HN 0.680 nan 8.230 nan 0.000 0.502 360 Y N 6.126 126.450 120.300 0.040 0.000 2.478 360 Y HA 0.375 4.924 4.550 -0.001 0.000 0.329 360 Y C -2.128 173.824 175.900 0.086 0.000 0.967 360 Y CA -2.584 55.554 58.100 0.064 0.000 1.255 360 Y CB 0.705 39.311 38.460 0.242 0.000 1.103 360 Y HN 0.554 nan 8.280 nan 0.000 0.497 361 P HA 0.259 nan 4.420 nan 0.000 0.297 361 P C -1.035 176.056 177.300 -0.347 0.000 1.319 361 P CA -0.228 62.803 63.100 -0.115 0.000 0.810 361 P CB 0.774 32.355 31.700 -0.198 0.000 0.947 362 H N 2.912 121.867 119.070 -0.192 0.000 2.840 362 H HA 0.275 4.830 4.556 -0.001 0.000 0.340 362 H C -0.386 174.794 175.328 -0.247 0.000 1.004 362 H CA -0.677 55.229 56.048 -0.238 0.000 1.288 362 H CB 0.811 30.600 29.762 0.046 0.000 1.607 362 H HN 0.249 nan 8.280 nan 0.000 0.522 363 F N 2.574 122.510 119.950 -0.024 0.000 2.538 363 F HA 0.169 4.695 4.527 -0.001 0.000 0.371 363 F C 1.264 177.000 175.800 -0.106 0.000 1.087 363 F CA -0.175 57.764 58.000 -0.101 0.000 1.250 363 F CB 0.533 39.436 39.000 -0.162 0.000 1.110 363 F HN 0.389 nan 8.300 nan 0.000 0.570 364 T N -0.247 114.327 114.554 0.033 0.000 2.933 364 T HA 0.475 4.825 4.350 -0.001 0.000 0.305 364 T C -1.172 173.463 174.700 -0.109 0.000 1.092 364 T CA -1.018 61.008 62.100 -0.123 0.000 1.008 364 T CB 1.163 69.816 68.868 -0.358 0.000 1.102 364 T HN 0.859 nan 8.240 nan 0.000 0.469 365 C N 2.880 122.107 119.300 -0.121 0.000 2.281 365 C HA 0.820 5.280 4.460 -0.001 0.000 0.325 365 C C 1.882 176.786 174.990 -0.143 0.000 1.282 365 C CA 0.067 59.016 59.018 -0.115 0.000 1.640 365 C CB -0.704 26.981 27.740 -0.092 0.000 2.288 365 C HN 1.177 nan 8.230 nan 0.000 0.507 366 A N 4.116 126.854 122.820 -0.137 0.000 1.877 366 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 366 A C 1.463 178.972 177.584 -0.125 0.000 1.186 366 A CA 2.053 54.005 52.037 -0.141 0.000 0.620 366 A CB -0.917 18.017 19.000 -0.109 0.000 0.822 366 A HN 1.737 nan 8.150 nan 0.000 0.443 367 V N -2.034 117.813 119.914 -0.112 0.000 2.670 367 V HA 0.289 4.409 4.120 -0.001 0.000 0.344 367 V C -0.252 175.778 176.094 -0.105 0.000 1.648 367 V CA 0.622 62.858 62.300 -0.107 0.000 1.673 367 V CB -0.805 30.944 31.823 -0.123 0.000 1.382 367 V HN 0.395 nan 8.190 nan 0.000 0.503 368 D N 0.658 120.996 120.400 -0.103 0.000 2.978 368 D HA 0.136 4.775 4.640 -0.001 0.000 0.268 368 D C 1.183 177.429 176.300 -0.090 0.000 1.252 368 D CA 0.115 54.060 54.000 -0.091 0.000 0.771 368 D CB 1.197 41.943 40.800 -0.089 0.000 1.361 368 D HN 0.343 nan 8.370 nan 0.000 0.558 369 T N 0.069 114.571 114.554 -0.087 0.000 2.848 369 T HA -0.188 4.162 4.350 -0.001 0.000 0.269 369 T C 1.553 176.206 174.700 -0.078 0.000 1.081 369 T CA 1.104 63.148 62.100 -0.093 0.000 1.125 369 T CB 0.250 69.061 68.868 -0.095 0.000 0.848 369 T HN 0.372 nan 8.240 nan 0.000 0.503 370 E N 1.473 121.634 120.200 -0.064 0.000 2.152 370 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 370 E C 2.015 178.588 176.600 -0.044 0.000 0.983 370 E CA 1.025 57.396 56.400 -0.048 0.000 0.818 370 E CB -0.432 29.245 29.700 -0.039 0.000 0.758 370 E HN 0.701 nan 8.360 nan 0.000 0.467 371 N N 0.448 119.113 118.700 -0.059 0.000 2.336 371 N HA -0.069 4.670 4.740 -0.001 0.000 0.177 371 N C 1.776 177.234 175.510 -0.087 0.000 1.018 371 N CA 0.339 53.351 53.050 -0.064 0.000 0.878 371 N CB 0.136 38.577 38.487 -0.077 0.000 0.997 371 N HN -0.091 nan 8.380 nan 0.000 0.433 372 I N 1.489 121.994 120.570 -0.109 0.000 2.163 372 I HA -0.169 4.000 4.170 -0.001 0.000 0.240 372 I C 2.512 178.604 176.117 -0.041 0.000 1.081 372 I CA 1.040 62.259 61.300 -0.134 0.000 1.353 372 I CB -1.195 36.709 38.000 -0.161 0.000 1.054 372 I HN 0.359 nan 8.210 nan 0.000 0.407 373 R N 1.177 121.667 120.500 -0.016 0.000 2.115 373 R HA -0.272 4.067 4.340 -0.001 0.000 0.239 373 R C 2.458 178.807 176.300 0.081 0.000 1.133 373 R CA 2.440 58.577 56.100 0.061 0.000 0.935 373 R CB -0.452 29.853 30.300 0.009 0.000 0.853 373 R HN 0.299 nan 8.270 nan 0.000 0.433 374 R N 0.421 120.938 120.500 0.029 0.000 2.159 374 R HA -0.179 4.160 4.340 -0.001 0.000 0.249 374 R C 2.047 178.372 176.300 0.041 0.000 1.136 374 R CA 2.919 59.035 56.100 0.026 0.000 0.951 374 R CB -0.670 29.635 30.300 0.008 0.000 0.876 374 R HN 0.323 nan 8.270 nan 0.000 0.440 375 V N -2.176 117.753 119.914 0.025 0.000 2.951 375 V HA -0.011 4.108 4.120 -0.001 0.000 0.255 375 V C 2.132 178.299 176.094 0.122 0.000 1.088 375 V CA 1.124 63.449 62.300 0.043 0.000 1.109 375 V CB -0.941 30.823 31.823 -0.099 0.000 0.724 375 V HN 0.237 nan 8.190 nan 0.000 0.471 376 F N 2.411 122.331 119.950 -0.050 0.000 2.234 376 F HA 0.067 4.593 4.527 -0.001 0.000 0.296 376 F C 1.960 177.752 175.800 -0.014 0.000 1.089 376 F CA 1.279 59.267 58.000 -0.019 0.000 1.343 376 F CB -0.673 38.316 39.000 -0.018 0.000 1.040 376 F HN 0.203 nan 8.300 nan 0.000 0.498 377 N N -0.134 118.555 118.700 -0.019 0.000 2.025 377 N HA -0.254 4.485 4.740 -0.001 0.000 0.194 377 N C 1.579 177.027 175.510 -0.103 0.000 1.044 377 N CA 1.314 54.308 53.050 -0.093 0.000 0.851 377 N CB -0.482 38.003 38.487 -0.005 0.000 1.036 377 N HN 0.125 nan 8.380 nan 0.000 0.422 378 D N 0.135 120.524 120.400 -0.018 0.000 2.332 378 D HA -0.161 4.479 4.640 -0.001 0.000 0.209 378 D C 1.335 177.634 176.300 -0.002 0.000 0.988 378 D CA 0.726 54.744 54.000 0.029 0.000 0.912 378 D CB 0.022 40.901 40.800 0.132 0.000 0.899 378 D HN 0.356 nan 8.370 nan 0.000 0.477 379 C N -0.707 118.523 119.300 -0.116 0.000 2.393 379 C HA 0.084 4.543 4.460 -0.001 0.000 0.332 379 C C 2.416 177.212 174.990 -0.323 0.000 1.423 379 C CA 0.327 59.225 59.018 -0.199 0.000 2.097 379 C CB -0.451 27.220 27.740 -0.115 0.000 2.274 379 C HN 0.382 nan 8.230 nan 0.000 0.570 380 R N 2.384 122.565 120.500 -0.532 0.000 2.119 380 R HA -0.189 4.151 4.340 -0.001 0.000 0.246 380 R C 1.522 177.707 176.300 -0.193 0.000 1.146 380 R CA 2.243 58.112 56.100 -0.384 0.000 0.962 380 R CB -1.483 28.579 30.300 -0.397 0.000 0.863 380 R HN 0.582 nan 8.270 nan 0.000 0.442 381 D N 1.506 121.803 120.400 -0.172 0.000 2.549 381 D HA -0.249 4.391 4.640 -0.001 0.000 0.199 381 D C 1.781 178.003 176.300 -0.130 0.000 1.034 381 D CA 2.965 56.893 54.000 -0.120 0.000 0.880 381 D CB -0.086 40.651 40.800 -0.105 0.000 1.044 381 D HN 0.481 nan 8.370 nan 0.000 0.469 382 I N -1.158 119.301 120.570 -0.184 0.000 2.830 382 I HA -0.103 4.067 4.170 -0.001 0.000 0.263 382 I C 2.641 178.653 176.117 -0.174 0.000 1.230 382 I CA 0.320 61.486 61.300 -0.224 0.000 1.480 382 I CB -0.521 37.194 38.000 -0.475 0.000 1.095 382 I HN -0.034 nan 8.210 nan 0.000 0.455 383 I N 1.449 121.912 120.570 -0.178 0.000 2.399 383 I HA -0.289 3.881 4.170 -0.001 0.000 0.254 383 I C 2.595 178.646 176.117 -0.110 0.000 1.146 383 I CA 1.460 62.647 61.300 -0.189 0.000 1.412 383 I CB -0.275 37.514 38.000 -0.353 0.000 1.076 383 I HN 0.256 nan 8.210 nan 0.000 0.432 384 Q N 0.499 120.256 119.800 -0.071 0.000 1.956 384 Q HA -0.132 4.207 4.340 -0.001 0.000 0.208 384 Q C 1.117 177.125 176.000 0.015 0.000 0.998 384 Q CA 1.356 57.151 55.803 -0.014 0.000 0.855 384 Q CB -0.399 28.328 28.738 -0.018 0.000 0.928 384 Q HN 0.403 nan 8.270 nan 0.000 0.418 385 R N 0.000 120.506 120.500 0.010 0.000 2.786 385 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 385 R CA 0.000 56.123 56.100 0.039 0.000 0.921 385 R CB 0.000 30.328 30.300 0.047 0.000 0.687 385 R HN 0.000 nan 8.270 nan 0.000 0.535