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 3f5n_1_E DATA FIRST_RESID 22 DATA SEQUENCE PEEAIADLSV NMYNRLRATG EDENILFSPL SIALAMGMME LGXXXXXXXE DATA SEQUENCE IRHSMGXXXX XXXXEFSFLK EFSNMVTAXX XQYVMKIANS LFVQNGFHVN DATA SEQUENCE EEFLQMMKKY FNAAVNHVDF SQNVAVANYI NKWVENNTNN LVKDLVSPRD DATA SEQUENCE FDAATYLALI NAVYFKGNWK SQFRPENTRT FSFTKDDESE VQIPMMYQQG DATA SEQUENCE EFYYGEFSDG XXXXXXIYQV LEIPYEGDEI SMMLVLSRQE VPLATLEPLV DATA SEQUENCE KAQLVEEWAN SVKKQKVEVY LPRFTVEQEI DLKDVLKALG ITEIFIKDAN DATA SEQUENCE LTGLSDNKEI FLSKAIHKSF LEVNEEXXXX XXXXXXXXXX RMAVLYPQVI DATA SEQUENCE VDHPFFFLIR NRRTGTILFM GRVMHPET 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.422 177.300 0.203 0.000 1.155 22 P CA 0.000 63.181 63.100 0.135 0.000 0.800 22 P CB 0.000 31.911 31.700 0.351 0.000 0.726 23 E N 1.062 121.570 120.200 0.514 0.000 2.273 23 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 23 E C 1.580 178.294 176.600 0.191 0.000 1.002 23 E CA 1.480 58.149 56.400 0.447 0.000 0.828 23 E CB -0.165 29.759 29.700 0.373 0.000 0.747 23 E HN 0.579 nan 8.360 nan 0.000 0.491 24 E N 0.906 121.183 120.200 0.128 0.000 2.233 24 E HA -0.382 3.968 4.350 -0.000 0.000 0.210 24 E C 1.851 178.471 176.600 0.034 0.000 1.046 24 E CA 1.689 58.124 56.400 0.057 0.000 0.844 24 E CB -0.272 29.449 29.700 0.036 0.000 0.741 24 E HN 0.294 nan 8.360 nan 0.000 0.465 25 A N 1.633 124.472 122.820 0.032 0.000 1.858 25 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 25 A C 2.403 179.997 177.584 0.018 0.000 1.190 25 A CA 1.606 53.643 52.037 -0.000 0.000 0.617 25 A CB -0.781 18.194 19.000 -0.042 0.000 0.827 25 A HN 0.392 nan 8.150 nan 0.000 0.443 26 I N -0.206 120.399 120.570 0.059 0.000 2.502 26 I HA -0.353 3.817 4.170 -0.000 0.000 0.258 26 I C 2.839 178.963 176.117 0.013 0.000 1.172 26 I CA 0.797 62.116 61.300 0.033 0.000 1.430 26 I CB -0.318 37.690 38.000 0.013 0.000 1.086 26 I HN 0.438 nan 8.210 nan 0.000 0.440 27 A N 1.143 123.972 122.820 0.015 0.000 1.834 27 A HA -0.256 4.063 4.320 -0.000 0.000 0.216 27 A C 1.981 179.569 177.584 0.006 0.000 1.203 27 A CA 2.151 54.190 52.037 0.003 0.000 0.621 27 A CB -0.777 18.219 19.000 -0.005 0.000 0.841 27 A HN 0.406 nan 8.150 nan 0.000 0.446 28 D N -0.143 120.254 120.400 -0.005 0.000 2.133 28 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 28 D C 1.883 178.189 176.300 0.010 0.000 0.997 28 D CA 1.585 55.580 54.000 -0.009 0.000 0.840 28 D CB -0.624 40.160 40.800 -0.025 0.000 0.947 28 D HN 0.360 nan 8.370 nan 0.000 0.452 29 L N 1.513 122.744 121.223 0.013 0.000 1.990 29 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 29 L C 2.264 179.180 176.870 0.078 0.000 1.072 29 L CA 1.945 56.801 54.840 0.026 0.000 0.755 29 L CB -0.650 41.422 42.059 0.023 0.000 0.889 29 L HN -0.120 nan 8.230 nan 0.000 0.432 30 S N -1.221 114.551 115.700 0.119 0.000 2.382 30 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 30 S C 1.971 176.756 174.600 0.307 0.000 1.027 30 S CA 1.287 59.647 58.200 0.267 0.000 0.991 30 S CB -0.597 62.681 63.200 0.129 0.000 0.823 30 S HN 0.354 nan 8.310 nan 0.000 0.469 31 V N 3.053 123.062 119.914 0.158 0.000 2.358 31 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 31 V C 2.110 178.293 176.094 0.148 0.000 1.047 31 V CA 1.528 63.913 62.300 0.142 0.000 1.035 31 V CB -0.802 31.044 31.823 0.038 0.000 0.658 31 V HN 0.415 nan 8.190 nan 0.000 0.452 32 N N 0.055 118.802 118.700 0.079 0.000 2.084 32 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 32 N C 1.811 177.318 175.510 -0.006 0.000 1.030 32 N CA 1.604 54.672 53.050 0.031 0.000 0.849 32 N CB -0.404 38.083 38.487 0.001 0.000 1.012 32 N HN 0.400 nan 8.380 nan 0.000 0.423 33 M N -0.656 118.904 119.600 -0.066 0.000 2.117 33 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 33 M C 1.968 178.124 176.300 -0.241 0.000 1.065 33 M CA 1.332 56.462 55.300 -0.283 0.000 1.114 33 M CB -0.411 31.778 32.600 -0.685 0.000 1.361 33 M HN 0.132 nan 8.290 nan 0.000 0.408 34 Y N 1.683 121.926 120.300 -0.094 0.000 2.165 34 Y HA -0.288 4.262 4.550 -0.000 0.000 0.286 34 Y C 2.128 178.045 175.900 0.028 0.000 1.155 34 Y CA 1.819 59.964 58.100 0.076 0.000 1.164 34 Y CB -0.205 38.420 38.460 0.275 0.000 0.978 34 Y HN 0.285 nan 8.280 nan 0.000 0.513 35 N N 0.172 118.976 118.700 0.173 0.000 2.120 35 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 35 N C 1.881 177.372 175.510 -0.033 0.000 1.024 35 N CA 1.374 54.473 53.050 0.082 0.000 0.852 35 N CB -0.537 37.998 38.487 0.081 0.000 1.003 35 N HN 0.258 nan 8.380 nan 0.000 0.424 36 R N 1.554 122.014 120.500 -0.067 0.000 2.088 36 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 36 R C 2.184 178.409 176.300 -0.125 0.000 1.136 36 R CA 1.277 57.321 56.100 -0.094 0.000 0.926 36 R CB -1.024 29.208 30.300 -0.114 0.000 0.837 36 R HN 0.202 nan 8.270 nan 0.000 0.429 37 L N 0.268 121.380 121.223 -0.185 0.000 2.013 37 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 37 L C 2.776 179.535 176.870 -0.186 0.000 1.073 37 L CA 2.010 56.731 54.840 -0.198 0.000 0.753 37 L CB -0.540 41.362 42.059 -0.261 0.000 0.890 37 L HN 0.258 nan 8.230 nan 0.000 0.432 38 R N -0.138 120.219 120.500 -0.237 0.000 2.113 38 R HA -0.245 4.094 4.340 -0.000 0.000 0.244 38 R C 2.393 178.642 176.300 -0.086 0.000 1.142 38 R CA 1.747 57.743 56.100 -0.172 0.000 0.953 38 R CB -0.642 29.585 30.300 -0.122 0.000 0.860 38 R HN 0.438 nan 8.270 nan 0.000 0.438 39 A N 0.343 123.120 122.820 -0.071 0.000 1.972 39 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 39 A C 1.709 179.264 177.584 -0.048 0.000 1.169 39 A CA 1.798 53.807 52.037 -0.047 0.000 0.635 39 A CB -0.342 18.633 19.000 -0.041 0.000 0.810 39 A HN 0.502 nan 8.150 nan 0.000 0.446 40 T N -4.385 110.131 114.554 -0.063 0.000 3.268 40 T HA 0.519 4.869 4.350 -0.000 0.000 0.258 40 T C 0.491 175.159 174.700 -0.054 0.000 0.966 40 T CA 0.373 62.440 62.100 -0.056 0.000 0.952 40 T CB 0.208 69.039 68.868 -0.062 0.000 1.132 40 T HN 0.584 nan 8.240 nan 0.000 0.536 41 G N 0.511 109.281 108.800 -0.050 0.000 4.956 41 G HA2 0.229 4.189 3.960 -0.000 0.000 0.263 41 G HA3 0.229 4.189 3.960 -0.000 0.000 0.263 41 G C -0.327 174.563 174.900 -0.016 0.000 0.958 41 G CA -0.738 44.338 45.100 -0.041 0.000 0.749 41 G HN 0.519 nan 8.290 nan 0.000 0.356 42 E N 2.423 122.618 120.200 -0.009 0.000 3.601 42 E HA -0.021 4.329 4.350 -0.000 0.000 0.255 42 E C 0.808 177.429 176.600 0.035 0.000 0.855 42 E CA 1.075 57.482 56.400 0.011 0.000 0.956 42 E CB 0.322 30.029 29.700 0.012 0.000 0.892 42 E HN 0.527 nan 8.360 nan 0.000 0.575 43 D N 2.353 122.782 120.400 0.049 0.000 2.983 43 D HA -0.256 4.384 4.640 -0.000 0.000 0.225 43 D C -0.957 175.441 176.300 0.164 0.000 1.174 43 D CA 1.508 55.564 54.000 0.093 0.000 0.831 43 D CB -1.055 39.804 40.800 0.099 0.000 1.104 43 D HN 0.641 nan 8.370 nan 0.000 0.421 44 E N -0.339 119.924 120.200 0.105 0.000 2.212 44 E HA 0.473 4.823 4.350 -0.000 0.000 0.270 44 E C 0.164 176.828 176.600 0.106 0.000 0.956 44 E CA -1.084 55.382 56.400 0.110 0.000 0.825 44 E CB 0.582 30.304 29.700 0.036 0.000 1.167 44 E HN 0.090 nan 8.360 nan 0.000 0.400 45 N N 0.965 119.745 118.700 0.132 0.000 2.416 45 N HA 0.196 4.936 4.740 -0.000 0.000 0.246 45 N C -0.705 174.847 175.510 0.069 0.000 1.260 45 N CA 0.438 53.551 53.050 0.105 0.000 0.897 45 N CB 0.373 38.927 38.487 0.113 0.000 1.110 45 N HN 0.349 nan 8.380 nan 0.000 0.439 46 I N 1.077 121.691 120.570 0.073 0.000 2.686 46 I HA 0.457 4.627 4.170 -0.000 0.000 0.295 46 I C -1.164 175.030 176.117 0.129 0.000 1.114 46 I CA -0.890 60.453 61.300 0.071 0.000 1.038 46 I CB 2.078 40.062 38.000 -0.026 0.000 1.238 46 I HN 0.203 nan 8.210 nan 0.000 0.420 47 L N 8.003 129.350 121.223 0.206 0.000 2.905 47 L HA 0.528 4.868 4.340 -0.000 0.000 0.260 47 L C -1.884 175.216 176.870 0.384 0.000 0.933 47 L CA -0.131 54.844 54.840 0.225 0.000 1.034 47 L CB 1.475 43.665 42.059 0.217 0.000 1.550 47 L HN 0.530 nan 8.230 nan 0.000 0.480 48 F N 1.789 121.873 119.950 0.224 0.000 2.662 48 F HA 0.835 5.362 4.527 -0.000 0.000 0.312 48 F C -0.902 175.017 175.800 0.199 0.000 1.113 48 F CA -0.946 57.227 58.000 0.289 0.000 0.951 48 F CB 1.806 40.868 39.000 0.102 0.000 1.344 48 F HN 0.374 nan 8.300 nan 0.000 0.462 49 S N 2.746 118.529 115.700 0.139 0.000 2.532 49 S HA 0.436 4.906 4.470 -0.000 0.000 0.318 49 S C -1.883 172.568 174.600 -0.248 0.000 1.083 49 S CA -1.705 56.267 58.200 -0.380 0.000 1.131 49 S CB 0.742 63.618 63.200 -0.541 0.000 0.973 49 S HN 0.522 nan 8.310 nan 0.000 0.468 50 P HA -0.105 nan 4.420 nan 0.000 0.219 50 P C 1.496 178.670 177.300 -0.209 0.000 1.146 50 P CA 0.474 63.520 63.100 -0.089 0.000 0.808 50 P CB 0.115 31.755 31.700 -0.100 0.000 0.779 51 L N -0.184 120.818 121.223 -0.368 0.000 1.973 51 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 51 L C 2.626 179.365 176.870 -0.218 0.000 1.073 51 L CA 2.220 56.795 54.840 -0.441 0.000 0.746 51 L CB -1.590 40.155 42.059 -0.525 0.000 0.891 51 L HN -0.099 nan 8.230 nan 0.000 0.433 52 S N -0.448 115.155 115.700 -0.162 0.000 2.359 52 S HA -0.236 4.234 4.470 -0.000 0.000 0.223 52 S C 2.074 176.692 174.600 0.030 0.000 1.039 52 S CA 2.071 60.276 58.200 0.008 0.000 1.042 52 S CB -0.596 62.673 63.200 0.116 0.000 0.915 52 S HN 0.476 nan 8.310 nan 0.000 0.439 53 I N 1.412 121.954 120.570 -0.047 0.000 2.335 53 I HA -0.195 3.974 4.170 -0.000 0.000 0.251 53 I C 2.671 178.779 176.117 -0.015 0.000 1.129 53 I CA 1.092 62.353 61.300 -0.064 0.000 1.402 53 I CB -0.478 37.435 38.000 -0.145 0.000 1.069 53 I HN 0.399 nan 8.210 nan 0.000 0.424 54 A N 0.744 123.561 122.820 -0.006 0.000 1.929 54 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 54 A C 2.277 179.915 177.584 0.090 0.000 1.176 54 A CA 1.065 53.125 52.037 0.038 0.000 0.628 54 A CB -0.620 18.413 19.000 0.054 0.000 0.816 54 A HN 0.364 nan 8.150 nan 0.000 0.444 55 L N -0.834 120.472 121.223 0.138 0.000 2.093 55 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 55 L C 3.077 179.932 176.870 -0.024 0.000 1.085 55 L CA 0.971 55.932 54.840 0.201 0.000 0.755 55 L CB -0.571 41.655 42.059 0.279 0.000 0.904 55 L HN 0.461 nan 8.230 nan 0.000 0.435 56 A N -0.358 122.463 122.820 0.002 0.000 1.873 56 A HA -0.197 4.122 4.320 -0.000 0.000 0.215 56 A C 2.221 179.751 177.584 -0.090 0.000 1.186 56 A CA 1.387 53.405 52.037 -0.033 0.000 0.616 56 A CB -0.340 18.685 19.000 0.042 0.000 0.823 56 A HN 0.258 nan 8.150 nan 0.000 0.442 57 M N -0.148 119.418 119.600 -0.057 0.000 2.476 57 M HA -0.037 4.443 4.480 -0.000 0.000 0.262 57 M C 2.092 178.333 176.300 -0.098 0.000 1.079 57 M CA 0.937 56.203 55.300 -0.057 0.000 1.104 57 M CB -1.604 30.983 32.600 -0.022 0.000 1.409 57 M HN 0.491 nan 8.290 nan 0.000 0.467 58 G N 1.057 109.754 108.800 -0.172 0.000 2.424 58 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 58 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 58 G C 1.558 176.134 174.900 -0.540 0.000 1.202 58 G CA 0.906 45.857 45.100 -0.248 0.000 0.793 58 G HN 0.528 nan 8.290 nan 0.000 0.534 59 M N -0.487 118.466 119.600 -1.077 0.000 2.082 59 M HA -0.070 4.409 4.480 -0.000 0.000 0.258 59 M C 2.540 178.784 176.300 -0.093 0.000 1.071 59 M CA 1.942 56.830 55.300 -0.687 0.000 1.103 59 M CB -0.668 31.622 32.600 -0.517 0.000 1.307 59 M HN 0.064 nan 8.290 nan 0.000 0.409 60 M N 0.975 120.527 119.600 -0.080 0.000 2.147 60 M HA -0.260 4.220 4.480 -0.000 0.000 0.253 60 M C 2.265 178.605 176.300 0.065 0.000 1.075 60 M CA 2.297 57.597 55.300 0.001 0.000 1.085 60 M CB -1.676 30.891 32.600 -0.056 0.000 1.305 60 M HN 0.568 nan 8.290 nan 0.000 0.409 61 E N 0.300 120.536 120.200 0.060 0.000 2.085 61 E HA -0.193 4.156 4.350 -0.000 0.000 0.194 61 E C 2.160 178.910 176.600 0.250 0.000 0.994 61 E CA 1.009 57.494 56.400 0.141 0.000 0.801 61 E CB -0.126 29.669 29.700 0.158 0.000 0.743 61 E HN 0.485 nan 8.360 nan 0.000 0.453 62 L N 0.500 121.922 121.223 0.332 0.000 1.991 62 L HA -0.205 4.134 4.340 -0.000 0.000 0.221 62 L C 1.810 178.956 176.870 0.459 0.000 1.079 62 L CA 1.735 56.826 54.840 0.417 0.000 0.778 62 L CB -1.280 40.980 42.059 0.336 0.000 0.893 62 L HN 0.155 nan 8.230 nan 0.000 0.437 72 I N 1.485 122.093 120.570 0.063 0.000 2.406 72 I HA -0.076 4.094 4.170 -0.000 0.000 0.249 72 I C 2.432 178.589 176.117 0.068 0.000 1.122 72 I CA 0.765 62.098 61.300 0.055 0.000 1.431 72 I CB -0.163 37.858 38.000 0.035 0.000 1.087 72 I HN -0.007 nan 8.210 nan 0.000 0.424 73 R N -0.525 120.028 120.500 0.088 0.000 2.120 73 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 73 R C 2.351 178.705 176.300 0.090 0.000 1.123 73 R CA 1.047 57.200 56.100 0.088 0.000 0.975 73 R CB -0.457 29.908 30.300 0.108 0.000 0.866 73 R HN 0.476 nan 8.270 nan 0.000 0.446 74 H N -0.024 119.055 119.070 0.015 0.000 2.299 74 H HA 0.008 4.564 4.556 -0.000 0.000 0.302 74 H C 1.420 176.750 175.328 0.003 0.000 1.078 74 H CA 1.604 57.656 56.048 0.007 0.000 1.323 74 H CB 0.332 30.098 29.762 0.008 0.000 1.381 74 H HN 0.096 nan 8.280 nan 0.000 0.498 75 S N 0.284 116.009 115.700 0.041 0.000 2.603 75 S HA -0.031 4.439 4.470 -0.000 0.000 0.229 75 S C 1.734 176.312 174.600 -0.037 0.000 0.972 75 S CA 0.445 58.635 58.200 -0.016 0.000 0.935 75 S CB 0.208 63.428 63.200 0.034 0.000 0.769 75 S HN 0.330 nan 8.310 nan 0.000 0.536 76 M N 0.176 119.757 119.600 -0.032 0.000 2.808 76 M HA 0.308 4.788 4.480 -0.000 0.000 0.184 76 M C 1.273 177.541 176.300 -0.054 0.000 1.446 76 M CA 0.654 55.937 55.300 -0.029 0.000 1.397 76 M CB -1.071 31.523 32.600 -0.009 0.000 0.918 76 M HN 0.257 nan 8.290 nan 0.000 0.515 87 F N 2.726 122.569 119.950 -0.178 0.000 2.090 87 F HA -0.278 4.249 4.527 -0.000 0.000 0.288 87 F C 2.434 178.023 175.800 -0.352 0.000 1.031 87 F CA 1.878 59.687 58.000 -0.320 0.000 1.315 87 F CB -1.351 37.270 39.000 -0.632 0.000 1.043 87 F HN 0.207 nan 8.300 nan 0.000 0.496 88 S N -1.352 114.309 115.700 -0.064 0.000 2.584 88 S HA -0.132 4.338 4.470 -0.000 0.000 0.240 88 S C 1.723 176.264 174.600 -0.098 0.000 0.975 88 S CA 0.407 58.572 58.200 -0.058 0.000 0.949 88 S CB -0.639 62.557 63.200 -0.006 0.000 0.761 88 S HN 0.359 nan 8.310 nan 0.000 0.536 89 F N 0.373 120.167 119.950 -0.260 0.000 2.374 89 F HA 0.353 4.880 4.527 -0.000 0.000 0.291 89 F C 1.533 176.861 175.800 -0.787 0.000 1.084 89 F CA 0.672 58.427 58.000 -0.409 0.000 1.413 89 F CB 0.173 39.026 39.000 -0.245 0.000 1.099 89 F HN 0.162 nan 8.300 nan 0.000 0.534 90 L N -0.213 120.802 121.223 -0.348 0.000 2.375 90 L HA -0.021 4.319 4.340 -0.000 0.000 0.215 90 L C 2.251 178.954 176.870 -0.277 0.000 1.108 90 L CA 0.550 55.208 54.840 -0.304 0.000 0.830 90 L CB -0.380 41.641 42.059 -0.064 0.000 0.959 90 L HN 0.007 nan 8.230 nan 0.000 0.457 91 K N 0.756 120.973 120.400 -0.304 0.000 2.148 91 K HA -0.249 4.071 4.320 -0.000 0.000 0.204 91 K C 1.934 178.449 176.600 -0.141 0.000 1.050 91 K CA 1.457 57.645 56.287 -0.166 0.000 0.942 91 K CB 0.193 32.660 32.500 -0.055 0.000 0.724 91 K HN 0.085 nan 8.250 nan 0.000 0.446 92 E N 0.479 120.501 120.200 -0.297 0.000 2.038 92 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 92 E C 1.595 178.130 176.600 -0.110 0.000 1.000 92 E CA 1.981 58.207 56.400 -0.289 0.000 0.803 92 E CB -0.368 28.995 29.700 -0.562 0.000 0.750 92 E HN 0.440 nan 8.360 nan 0.000 0.448 93 F N 0.515 120.444 119.950 -0.035 0.000 2.126 93 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 93 F C 2.126 177.955 175.800 0.047 0.000 1.096 93 F CA 0.785 58.784 58.000 -0.000 0.000 1.255 93 F CB -0.360 38.647 39.000 0.012 0.000 0.997 93 F HN 0.056 nan 8.300 nan 0.000 0.479 94 S N -0.618 115.225 115.700 0.238 0.000 2.767 94 S HA 0.110 4.580 4.470 -0.000 0.000 0.253 94 S C 0.507 175.188 174.600 0.136 0.000 1.082 94 S CA -0.028 58.288 58.200 0.193 0.000 1.148 94 S CB -0.255 63.070 63.200 0.209 0.000 0.808 94 S HN 0.406 nan 8.310 nan 0.000 0.466 95 N N 1.107 119.882 118.700 0.124 0.000 2.694 95 N HA 0.076 4.816 4.740 -0.000 0.000 0.353 95 N C 1.047 176.617 175.510 0.099 0.000 0.626 95 N CA 0.666 53.770 53.050 0.090 0.000 1.589 95 N CB -0.791 37.725 38.487 0.049 0.000 1.286 95 N HN 0.295 nan 8.380 nan 0.000 1.715 96 M N 1.682 121.333 119.600 0.085 0.000 2.260 96 M HA -0.041 4.439 4.480 -0.000 0.000 0.261 96 M C 0.158 176.561 176.300 0.173 0.000 1.066 96 M CA 1.646 57.003 55.300 0.095 0.000 1.082 96 M CB 0.155 32.791 32.600 0.059 0.000 1.388 96 M HN 0.102 nan 8.290 nan 0.000 0.419 97 V N -2.721 117.325 119.914 0.221 0.000 2.592 97 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 97 V C 0.120 176.425 176.094 0.352 0.000 1.087 97 V CA 0.098 62.604 62.300 0.344 0.000 1.282 97 V CB -0.170 31.781 31.823 0.214 0.000 1.543 97 V HN 0.448 nan 8.190 nan 0.000 0.606 98 T N -0.243 114.481 114.554 0.283 0.000 3.426 98 T HA 0.324 4.674 4.350 -0.000 0.000 0.276 98 T C 0.943 175.710 174.700 0.111 0.000 0.846 98 T CA 0.886 63.120 62.100 0.223 0.000 0.870 98 T CB -0.267 68.713 68.868 0.186 0.000 1.198 98 T HN 1.151 nan 8.240 nan 0.000 0.681 104 Y N 1.481 121.688 120.300 -0.154 0.000 3.059 104 Y HA 0.212 4.762 4.550 -0.000 0.000 0.343 104 Y C -0.042 175.672 175.900 -0.310 0.000 1.273 104 Y CA -0.310 57.552 58.100 -0.396 0.000 1.572 104 Y CB 0.021 38.206 38.460 -0.457 0.000 1.228 104 Y HN -0.213 nan 8.280 nan 0.000 0.610 105 V N 7.975 127.800 119.914 -0.149 0.000 2.328 105 V HA 0.230 4.350 4.120 -0.000 0.000 0.278 105 V C 0.295 176.466 176.094 0.129 0.000 1.021 105 V CA -0.872 61.420 62.300 -0.012 0.000 0.838 105 V CB 0.826 32.631 31.823 -0.029 0.000 0.999 105 V HN 0.861 nan 8.190 nan 0.000 0.447 106 M N 4.953 124.747 119.600 0.323 0.000 2.367 106 M HA 0.560 5.040 4.480 -0.000 0.000 0.339 106 M C -0.456 176.010 176.300 0.278 0.000 1.177 106 M CA -0.444 55.082 55.300 0.376 0.000 1.068 106 M CB 1.814 34.681 32.600 0.445 0.000 1.602 106 M HN 0.421 nan 8.290 nan 0.000 0.457 107 K N 4.034 124.617 120.400 0.305 0.000 2.601 107 K HA 0.493 4.813 4.320 -0.000 0.000 0.249 107 K C -1.288 175.442 176.600 0.217 0.000 0.966 107 K CA -0.534 55.878 56.287 0.208 0.000 0.827 107 K CB 1.869 34.463 32.500 0.157 0.000 1.178 107 K HN 0.675 nan 8.250 nan 0.000 0.437 108 I N -0.827 119.845 120.570 0.170 0.000 2.436 108 I HA 0.651 4.821 4.170 -0.000 0.000 0.289 108 I C -0.207 176.007 176.117 0.162 0.000 1.010 108 I CA -0.819 60.590 61.300 0.183 0.000 1.098 108 I CB 2.216 40.331 38.000 0.192 0.000 1.266 108 I HN 0.473 nan 8.210 nan 0.000 0.434 109 A N 4.566 127.507 122.820 0.203 0.000 2.394 109 A HA 0.607 4.927 4.320 -0.000 0.000 0.333 109 A C -0.613 177.269 177.584 0.496 0.000 1.397 109 A CA -0.413 51.812 52.037 0.313 0.000 0.884 109 A CB -0.185 18.954 19.000 0.232 0.000 1.147 109 A HN 0.689 nan 8.150 nan 0.000 0.505 110 N N 1.109 120.081 118.700 0.453 0.000 2.417 110 N HA 0.653 5.393 4.740 -0.000 0.000 0.274 110 N C -0.932 174.729 175.510 0.252 0.000 0.987 110 N CA 0.215 53.454 53.050 0.315 0.000 0.912 110 N CB 1.590 40.204 38.487 0.213 0.000 1.177 110 N HN 0.543 nan 8.380 nan 0.000 0.490 111 S N 2.360 118.072 115.700 0.020 0.000 2.611 111 S HA 0.606 5.076 4.470 -0.000 0.000 0.268 111 S C -2.221 172.197 174.600 -0.304 0.000 1.156 111 S CA -0.582 57.450 58.200 -0.280 0.000 0.817 111 S CB 0.576 63.234 63.200 -0.903 0.000 1.122 111 S HN 0.291 nan 8.310 nan 0.000 0.466 112 L N 2.345 123.329 121.223 -0.398 0.000 2.346 112 L HA 0.709 5.049 4.340 -0.000 0.000 0.276 112 L C -1.546 175.038 176.870 -0.478 0.000 1.006 112 L CA -0.330 54.366 54.840 -0.241 0.000 0.817 112 L CB 1.222 43.236 42.059 -0.075 0.000 1.272 112 L HN 0.694 nan 8.230 nan 0.000 0.421 113 F N 4.128 124.040 119.950 -0.063 0.000 2.403 113 F HA 0.559 5.086 4.527 -0.000 0.000 0.355 113 F C 0.028 175.846 175.800 0.031 0.000 1.119 113 F CA -0.710 57.256 58.000 -0.057 0.000 1.007 113 F CB 1.781 40.749 39.000 -0.055 0.000 1.194 113 F HN 0.155 nan 8.300 nan 0.000 0.443 114 V N 4.065 123.992 119.914 0.023 0.000 2.715 114 V HA 0.478 4.598 4.120 -0.000 0.000 0.310 114 V C -0.160 175.831 176.094 -0.170 0.000 1.054 114 V CA -0.615 61.670 62.300 -0.025 0.000 0.928 114 V CB 1.844 33.589 31.823 -0.129 0.000 1.007 114 V HN 0.773 nan 8.190 nan 0.000 0.437 115 Q N 4.112 123.935 119.800 0.038 0.000 2.624 115 Q HA 0.030 4.370 4.340 -0.000 0.000 0.256 115 Q C 0.848 176.766 176.000 -0.137 0.000 1.119 115 Q CA 1.026 56.880 55.803 0.086 0.000 0.995 115 Q CB 0.419 29.478 28.738 0.535 0.000 1.318 115 Q HN 0.808 nan 8.270 nan 0.000 0.534 116 N N 0.574 119.242 118.700 -0.054 0.000 2.354 116 N HA -0.017 4.723 4.740 -0.000 0.000 0.179 116 N C 1.197 176.733 175.510 0.044 0.000 1.021 116 N CA 1.057 54.122 53.050 0.026 0.000 0.887 116 N CB -0.294 38.220 38.487 0.045 0.000 0.974 116 N HN 0.701 nan 8.380 nan 0.000 0.437 117 G N 0.403 109.190 108.800 -0.022 0.000 2.404 117 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 117 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 117 G C 0.164 174.914 174.900 -0.250 0.000 1.174 117 G CA 0.073 45.047 45.100 -0.211 0.000 0.780 117 G HN 0.145 nan 8.290 nan 0.000 0.537 118 F N 1.438 121.351 119.950 -0.063 0.000 2.504 118 F HA 0.333 4.859 4.527 -0.000 0.000 0.369 118 F C 0.674 176.485 175.800 0.019 0.000 1.082 118 F CA -0.681 57.297 58.000 -0.037 0.000 1.216 118 F CB 0.434 39.414 39.000 -0.034 0.000 1.108 118 F HN 0.013 nan 8.300 nan 0.000 0.554 119 H N 2.308 121.513 119.070 0.225 0.000 2.489 119 H HA 0.408 4.964 4.556 -0.000 0.000 0.322 119 H C -0.576 174.840 175.328 0.147 0.000 1.091 119 H CA -0.634 55.533 56.048 0.198 0.000 1.291 119 H CB 1.644 31.474 29.762 0.113 0.000 1.436 119 H HN 0.307 nan 8.280 nan 0.000 0.480 120 V N 4.719 124.822 119.914 0.314 0.000 2.407 120 V HA 0.022 4.142 4.120 -0.000 0.000 0.278 120 V C 0.271 176.445 176.094 0.134 0.000 1.037 120 V CA -1.153 61.234 62.300 0.145 0.000 0.900 120 V CB 0.725 32.630 31.823 0.136 0.000 0.983 120 V HN 0.729 nan 8.190 nan 0.000 0.459 121 N N 4.123 122.882 118.700 0.099 0.000 2.132 121 N HA -0.105 4.635 4.740 -0.000 0.000 0.280 121 N C 1.089 176.684 175.510 0.142 0.000 1.318 121 N CA 0.286 53.405 53.050 0.116 0.000 0.822 121 N CB 0.442 39.012 38.487 0.139 0.000 1.058 121 N HN 0.674 nan 8.380 nan 0.000 0.489 122 E N 1.274 121.515 120.200 0.068 0.000 2.273 122 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 122 E C 0.987 177.631 176.600 0.073 0.000 1.002 122 E CA 1.004 57.433 56.400 0.048 0.000 0.828 122 E CB 0.140 29.839 29.700 -0.001 0.000 0.747 122 E HN 0.617 nan 8.360 nan 0.000 0.491 123 E N -0.811 119.447 120.200 0.097 0.000 2.489 123 E HA 0.011 4.361 4.350 -0.000 0.000 0.204 123 E C 1.043 177.722 176.600 0.131 0.000 1.006 123 E CA -0.301 56.149 56.400 0.084 0.000 0.936 123 E CB 0.051 29.788 29.700 0.061 0.000 1.002 123 E HN 0.236 nan 8.360 nan 0.000 0.488 124 F N 1.482 121.460 119.950 0.047 0.000 2.048 124 F HA -0.295 4.232 4.527 -0.000 0.000 0.296 124 F C 1.789 177.645 175.800 0.092 0.000 1.109 124 F CA 2.204 60.244 58.000 0.067 0.000 1.214 124 F CB 0.005 39.044 39.000 0.065 0.000 0.963 124 F HN 0.174 nan 8.300 nan 0.000 0.491 125 L N -3.360 117.725 121.223 -0.229 0.000 1.998 125 L HA -0.095 4.245 4.340 -0.000 0.000 0.230 125 L C 1.451 178.293 176.870 -0.046 0.000 1.211 125 L CA 0.682 55.507 54.840 -0.025 0.000 1.390 125 L CB -0.689 41.491 42.059 0.202 0.000 2.641 125 L HN 0.122 nan 8.230 nan 0.000 0.506 126 Q N -0.301 119.472 119.800 -0.045 0.000 2.373 126 Q HA 0.092 4.432 4.340 -0.000 0.000 0.210 126 Q C 1.875 177.818 176.000 -0.096 0.000 0.913 126 Q CA 0.837 56.608 55.803 -0.053 0.000 0.911 126 Q CB 0.430 29.144 28.738 -0.041 0.000 1.040 126 Q HN 0.370 nan 8.270 nan 0.000 0.521 127 M N 0.212 119.752 119.600 -0.100 0.000 2.117 127 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 127 M C 2.129 178.442 176.300 0.021 0.000 1.065 127 M CA 1.274 56.539 55.300 -0.058 0.000 1.114 127 M CB -0.765 31.847 32.600 0.020 0.000 1.361 127 M HN 0.298 nan 8.290 nan 0.000 0.408 128 M N 0.364 119.888 119.600 -0.127 0.000 2.337 128 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 128 M C 1.909 178.272 176.300 0.104 0.000 1.067 128 M CA 1.741 57.010 55.300 -0.052 0.000 1.074 128 M CB -0.365 32.008 32.600 -0.378 0.000 1.395 128 M HN 0.192 nan 8.290 nan 0.000 0.431 129 K N -1.064 119.349 120.400 0.021 0.000 2.262 129 K HA -0.036 4.283 4.320 -0.000 0.000 0.200 129 K C 2.035 178.623 176.600 -0.019 0.000 1.058 129 K CA 0.366 56.668 56.287 0.025 0.000 0.974 129 K CB -0.053 32.446 32.500 -0.002 0.000 0.910 129 K HN 0.245 nan 8.250 nan 0.000 0.484 130 K N -0.141 120.180 120.400 -0.131 0.000 2.097 130 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 130 K C 1.391 177.817 176.600 -0.290 0.000 1.049 130 K CA 1.478 57.598 56.287 -0.279 0.000 0.933 130 K CB 0.007 32.203 32.500 -0.507 0.000 0.717 130 K HN 0.118 nan 8.250 nan 0.000 0.442 131 Y N -1.076 119.178 120.300 -0.077 0.000 2.353 131 Y HA 0.086 4.636 4.550 -0.000 0.000 0.294 131 Y C 1.676 177.382 175.900 -0.323 0.000 1.135 131 Y CA 0.567 58.522 58.100 -0.242 0.000 1.176 131 Y CB -0.077 38.169 38.460 -0.358 0.000 1.124 131 Y HN -0.048 nan 8.280 nan 0.000 0.537 132 F N -0.559 119.509 119.950 0.197 0.000 2.721 132 F HA 0.174 4.700 4.527 -0.000 0.000 0.301 132 F C 0.913 176.779 175.800 0.110 0.000 1.096 132 F CA -0.116 57.968 58.000 0.141 0.000 1.308 132 F CB -0.294 38.779 39.000 0.121 0.000 1.086 132 F HN -0.079 nan 8.300 nan 0.000 0.587 133 N N 0.909 119.741 118.700 0.220 0.000 2.701 133 N HA -0.226 4.513 4.740 -0.000 0.000 0.250 133 N C 0.028 175.657 175.510 0.197 0.000 1.046 133 N CA 0.516 53.662 53.050 0.161 0.000 0.733 133 N CB -0.798 37.763 38.487 0.122 0.000 0.973 133 N HN 0.371 nan 8.380 nan 0.000 0.541 134 A N -0.524 122.431 122.820 0.225 0.000 2.388 134 A HA 0.897 5.217 4.320 -0.000 0.000 0.280 134 A C 0.429 178.110 177.584 0.162 0.000 1.377 134 A CA 0.350 52.508 52.037 0.202 0.000 0.863 134 A CB 0.650 19.740 19.000 0.150 0.000 1.416 134 A HN 0.857 nan 8.150 nan 0.000 0.517 135 A N -2.382 120.509 122.820 0.118 0.000 2.593 135 A HA 0.664 4.984 4.320 -0.000 0.000 0.290 135 A C -1.458 176.080 177.584 -0.077 0.000 1.126 135 A CA -0.393 51.681 52.037 0.061 0.000 0.695 135 A CB 1.221 20.314 19.000 0.155 0.000 1.290 135 A HN 1.263 nan 8.150 nan 0.000 0.414 136 V N 1.926 121.798 119.914 -0.070 0.000 2.638 136 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 136 V C -0.937 175.073 176.094 -0.141 0.000 1.052 136 V CA -0.819 61.415 62.300 -0.111 0.000 0.885 136 V CB 1.975 33.839 31.823 0.068 0.000 0.999 136 V HN 0.872 nan 8.190 nan 0.000 0.424 137 N N 1.362 119.884 118.700 -0.296 0.000 2.265 137 N HA 0.496 5.236 4.740 -0.000 0.000 0.300 137 N C -1.110 174.411 175.510 0.019 0.000 1.148 137 N CA -0.650 52.304 53.050 -0.159 0.000 0.772 137 N CB 2.111 40.397 38.487 -0.334 0.000 1.434 137 N HN 0.687 nan 8.380 nan 0.000 0.481 138 H N 0.244 119.287 119.070 -0.044 0.000 2.467 138 H HA 0.479 5.035 4.556 -0.000 0.000 0.326 138 H C -0.434 174.816 175.328 -0.130 0.000 1.094 138 H CA -0.616 55.397 56.048 -0.060 0.000 1.253 138 H CB 1.605 31.341 29.762 -0.044 0.000 1.439 138 H HN 0.323 nan 8.280 nan 0.000 0.479 139 V N 0.985 120.759 119.914 -0.233 0.000 3.078 139 V HA 0.269 4.389 4.120 -0.000 0.000 0.311 139 V C -0.470 175.358 176.094 -0.443 0.000 1.138 139 V CA -1.114 60.945 62.300 -0.402 0.000 1.007 139 V CB 2.494 33.957 31.823 -0.600 0.000 1.045 139 V HN 0.655 nan 8.190 nan 0.000 0.432 140 D N 1.604 121.799 120.400 -0.341 0.000 2.396 140 D HA 0.367 5.007 4.640 -0.000 0.000 0.225 140 D C 0.260 176.436 176.300 -0.207 0.000 1.121 140 D CA -0.327 53.549 54.000 -0.207 0.000 0.853 140 D CB 0.998 41.730 40.800 -0.112 0.000 1.043 140 D HN 0.504 nan 8.370 nan 0.000 0.500 141 F N 1.548 121.455 119.950 -0.073 0.000 2.604 141 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 141 F C 2.545 178.324 175.800 -0.035 0.000 1.131 141 F CA 0.326 58.274 58.000 -0.087 0.000 1.457 141 F CB 0.001 38.949 39.000 -0.086 0.000 1.095 141 F HN 0.310 nan 8.300 nan 0.000 0.574 142 S N -0.792 114.980 115.700 0.120 0.000 2.481 142 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 142 S C 1.009 175.643 174.600 0.056 0.000 0.996 142 S CA 0.433 58.677 58.200 0.075 0.000 0.942 142 S CB -0.285 62.940 63.200 0.042 0.000 0.768 142 S HN 0.407 nan 8.310 nan 0.000 0.520 143 Q N 2.354 122.175 119.800 0.034 0.000 3.091 143 Q HA 0.172 4.511 4.340 -0.000 0.000 0.301 143 Q C 0.724 176.758 176.000 0.056 0.000 1.337 143 Q CA -0.466 55.351 55.803 0.023 0.000 1.083 143 Q CB -0.047 28.680 28.738 -0.018 0.000 1.477 143 Q HN 0.452 nan 8.270 nan 0.000 0.537 144 N N 0.227 118.996 118.700 0.114 0.000 2.132 144 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 144 N C 1.238 176.856 175.510 0.181 0.000 1.015 144 N CA 1.543 54.715 53.050 0.204 0.000 0.864 144 N CB -0.425 38.174 38.487 0.187 0.000 1.006 144 N HN 0.236 nan 8.380 nan 0.000 0.430 145 V N 1.738 121.716 119.914 0.106 0.000 2.255 145 V HA -0.085 4.035 4.120 -0.000 0.000 0.243 145 V C 2.982 179.122 176.094 0.076 0.000 1.038 145 V CA 1.824 64.179 62.300 0.090 0.000 1.008 145 V CB -1.266 30.592 31.823 0.058 0.000 0.645 145 V HN 0.509 nan 8.190 nan 0.000 0.449 146 A N -0.408 122.437 122.820 0.043 0.000 1.948 146 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 146 A C 2.466 180.070 177.584 0.033 0.000 1.177 146 A CA 2.356 54.409 52.037 0.027 0.000 0.636 146 A CB -0.841 18.152 19.000 -0.011 0.000 0.815 146 A HN 0.350 nan 8.150 nan 0.000 0.449 147 V N -0.618 119.288 119.914 -0.013 0.000 2.379 147 V HA -0.060 4.060 4.120 -0.000 0.000 0.245 147 V C 2.780 178.836 176.094 -0.064 0.000 1.044 147 V CA 1.996 64.236 62.300 -0.100 0.000 1.036 147 V CB -0.728 30.902 31.823 -0.321 0.000 0.664 147 V HN 0.637 nan 8.190 nan 0.000 0.453 148 A N 0.620 123.495 122.820 0.092 0.000 1.859 148 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 148 A C 1.990 179.640 177.584 0.110 0.000 1.198 148 A CA 2.312 54.487 52.037 0.231 0.000 0.629 148 A CB -1.046 18.119 19.000 0.274 0.000 0.830 148 A HN 0.639 nan 8.150 nan 0.000 0.446 149 N N -1.366 117.394 118.700 0.099 0.000 2.137 149 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 149 N C 1.549 177.120 175.510 0.101 0.000 1.017 149 N CA 1.877 54.978 53.050 0.086 0.000 0.859 149 N CB -0.712 37.824 38.487 0.081 0.000 1.002 149 N HN 0.697 nan 8.380 nan 0.000 0.428 150 Y N 1.586 121.873 120.300 -0.021 0.000 2.092 150 Y HA -0.053 4.496 4.550 -0.000 0.000 0.282 150 Y C 2.307 178.214 175.900 0.012 0.000 1.126 150 Y CA 1.235 59.330 58.100 -0.008 0.000 1.111 150 Y CB -0.713 37.714 38.460 -0.054 0.000 0.987 150 Y HN -0.063 nan 8.280 nan 0.000 0.489 151 I N 0.598 120.974 120.570 -0.324 0.000 2.113 151 I HA -0.442 3.728 4.170 -0.000 0.000 0.242 151 I C 2.200 178.248 176.117 -0.114 0.000 1.064 151 I CA 1.766 62.769 61.300 -0.495 0.000 1.320 151 I CB -0.636 36.959 38.000 -0.674 0.000 1.028 151 I HN 0.353 nan 8.210 nan 0.000 0.406 152 N N 0.825 119.504 118.700 -0.036 0.000 2.094 152 N HA -0.244 4.496 4.740 -0.000 0.000 0.191 152 N C 1.820 177.347 175.510 0.028 0.000 1.023 152 N CA 1.427 54.494 53.050 0.029 0.000 0.857 152 N CB -0.318 38.191 38.487 0.036 0.000 1.013 152 N HN 0.213 nan 8.380 nan 0.000 0.426 153 K N 0.191 120.593 120.400 0.004 0.000 2.097 153 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 153 K C 1.878 178.482 176.600 0.007 0.000 1.050 153 K CA 0.839 57.127 56.287 0.001 0.000 0.938 153 K CB -0.676 31.835 32.500 0.019 0.000 0.718 153 K HN 0.285 nan 8.250 nan 0.000 0.442 154 W N 0.215 121.403 121.300 -0.187 0.000 2.335 154 W HA -0.230 4.430 4.660 -0.000 0.000 0.311 154 W C 1.566 178.066 176.519 -0.031 0.000 1.213 154 W CA 1.915 59.189 57.345 -0.119 0.000 1.274 154 W CB -0.358 29.040 29.460 -0.103 0.000 1.148 154 W HN -0.114 nan 8.180 nan 0.000 0.498 155 V N 1.187 121.265 119.914 0.273 0.000 2.252 155 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 155 V C 2.205 178.220 176.094 -0.132 0.000 1.056 155 V CA 2.509 64.875 62.300 0.110 0.000 1.022 155 V CB -1.197 30.745 31.823 0.197 0.000 0.641 155 V HN 0.245 nan 8.190 nan 0.000 0.445 156 E N 0.221 120.367 120.200 -0.089 0.000 2.070 156 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 156 E C 2.079 178.563 176.600 -0.194 0.000 1.004 156 E CA 1.580 57.904 56.400 -0.127 0.000 0.805 156 E CB -0.316 29.331 29.700 -0.088 0.000 0.744 156 E HN 0.544 nan 8.360 nan 0.000 0.451 157 N N 0.680 119.238 118.700 -0.238 0.000 2.289 157 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 157 N C 0.541 175.842 175.510 -0.348 0.000 1.016 157 N CA 0.912 53.803 53.050 -0.265 0.000 0.872 157 N CB -0.115 38.225 38.487 -0.244 0.000 0.973 157 N HN 0.181 nan 8.380 nan 0.000 0.433 158 N N -1.563 116.834 118.700 -0.505 0.000 2.238 158 N HA 0.071 4.811 4.740 -0.000 0.000 0.222 158 N C 0.041 175.382 175.510 -0.281 0.000 1.133 158 N CA 0.103 52.870 53.050 -0.472 0.000 0.854 158 N CB 0.762 38.758 38.487 -0.819 0.000 1.041 158 N HN 0.137 nan 8.380 nan 0.000 0.510 159 T N -3.374 111.045 114.554 -0.225 0.000 3.337 159 T HA 0.180 4.530 4.350 -0.000 0.000 0.299 159 T C 0.410 174.990 174.700 -0.199 0.000 0.998 159 T CA -0.458 61.552 62.100 -0.151 0.000 0.948 159 T CB -0.122 68.687 68.868 -0.097 0.000 1.170 159 T HN -0.015 nan 8.240 nan 0.000 0.508 160 N N 2.857 121.441 118.700 -0.193 0.000 2.714 160 N HA -0.244 4.496 4.740 -0.000 0.000 0.250 160 N C -0.273 175.112 175.510 -0.207 0.000 1.117 160 N CA 1.273 54.208 53.050 -0.191 0.000 0.719 160 N CB -2.310 36.055 38.487 -0.203 0.000 1.081 160 N HN 0.921 nan 8.380 nan 0.000 0.557 161 N N -2.028 116.555 118.700 -0.194 0.000 2.780 161 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 161 N C 0.504 175.875 175.510 -0.233 0.000 1.102 161 N CA 0.868 53.810 53.050 -0.180 0.000 0.697 161 N CB -1.143 37.257 38.487 -0.144 0.000 1.028 161 N HN 0.415 nan 8.380 nan 0.000 0.554 162 L N -1.179 119.867 121.223 -0.294 0.000 2.425 162 L HA 0.181 4.521 4.340 -0.000 0.000 0.215 162 L C 0.446 177.092 176.870 -0.374 0.000 1.065 162 L CA 0.468 55.059 54.840 -0.415 0.000 0.842 162 L CB 0.396 42.014 42.059 -0.735 0.000 1.033 162 L HN 0.032 nan 8.230 nan 0.000 0.474 163 V N 1.607 121.395 119.914 -0.210 0.000 2.247 163 V HA 0.184 4.304 4.120 -0.000 0.000 0.262 163 V C 0.154 176.189 176.094 -0.098 0.000 1.096 163 V CA -0.521 61.699 62.300 -0.133 0.000 0.895 163 V CB 0.507 32.326 31.823 -0.005 0.000 1.141 163 V HN 0.150 nan 8.190 nan 0.000 0.478 164 K N 2.883 123.210 120.400 -0.123 0.000 2.144 164 K HA 0.299 4.619 4.320 -0.000 0.000 0.270 164 K C 0.423 177.006 176.600 -0.029 0.000 1.005 164 K CA -0.140 56.103 56.287 -0.073 0.000 0.932 164 K CB 0.487 32.937 32.500 -0.084 0.000 1.021 164 K HN 0.648 nan 8.250 nan 0.000 0.462 165 D N 2.781 123.177 120.400 -0.006 0.000 2.760 165 D HA -0.171 4.468 4.640 -0.000 0.000 0.244 165 D C -0.092 176.223 176.300 0.025 0.000 1.123 165 D CA 0.596 54.603 54.000 0.011 0.000 0.719 165 D CB -0.951 39.851 40.800 0.003 0.000 1.045 165 D HN 0.525 nan 8.370 nan 0.000 0.426 166 L N 0.526 121.775 121.223 0.044 0.000 2.072 166 L HA 0.172 4.511 4.340 -0.000 0.000 0.205 166 L C 0.964 177.862 176.870 0.047 0.000 1.079 166 L CA 1.952 56.825 54.840 0.055 0.000 0.752 166 L CB 0.185 42.296 42.059 0.087 0.000 0.906 166 L HN 0.375 nan 8.230 nan 0.000 0.436 167 V N -2.937 117.013 119.914 0.060 0.000 2.914 167 V HA 0.755 4.874 4.120 -0.000 0.000 0.314 167 V C -0.210 175.904 176.094 0.034 0.000 1.084 167 V CA -0.207 62.117 62.300 0.040 0.000 0.963 167 V CB 1.225 33.136 31.823 0.146 0.000 1.025 167 V HN 0.238 nan 8.190 nan 0.000 0.432 168 S N 1.886 117.561 115.700 -0.042 0.000 2.718 168 S HA 0.692 5.161 4.470 -0.000 0.000 0.300 168 S C -1.968 172.620 174.600 -0.020 0.000 1.117 168 S CA -1.524 56.666 58.200 -0.018 0.000 1.002 168 S CB 1.768 64.943 63.200 -0.041 0.000 1.092 168 S HN 0.598 nan 8.310 nan 0.000 0.542 169 P HA 0.005 nan 4.420 nan 0.000 0.219 169 P C 0.918 178.219 177.300 0.002 0.000 1.146 169 P CA 1.006 64.163 63.100 0.095 0.000 0.808 169 P CB -0.003 31.744 31.700 0.077 0.000 0.779 170 R N -0.704 119.750 120.500 -0.077 0.000 2.316 170 R HA -0.025 4.315 4.340 -0.000 0.000 0.202 170 R C 1.044 177.213 176.300 -0.218 0.000 1.029 170 R CA 0.646 56.682 56.100 -0.106 0.000 1.018 170 R CB -0.429 29.820 30.300 -0.085 0.000 0.888 170 R HN 0.259 nan 8.270 nan 0.000 0.471 171 D N -0.216 119.921 120.400 -0.439 0.000 2.323 171 D HA 0.006 4.646 4.640 -0.000 0.000 0.209 171 D C -0.156 175.629 176.300 -0.859 0.000 0.973 171 D CA 0.902 54.456 54.000 -0.744 0.000 0.874 171 D CB 0.302 40.445 40.800 -1.095 0.000 0.930 171 D HN 0.005 nan 8.370 nan 0.000 0.521 172 F N 0.729 120.651 119.950 -0.047 0.000 2.577 172 F HA 0.353 4.880 4.527 -0.000 0.000 0.318 172 F C 0.343 176.115 175.800 -0.046 0.000 1.065 172 F CA -1.178 56.779 58.000 -0.072 0.000 0.929 172 F CB 1.643 40.694 39.000 0.084 0.000 1.237 172 F HN -0.273 nan 8.300 nan 0.000 0.468 173 D N -0.324 120.140 120.400 0.106 0.000 2.921 173 D HA 0.413 5.053 4.640 -0.000 0.000 0.329 173 D C 0.277 176.596 176.300 0.033 0.000 1.293 173 D CA -0.527 53.513 54.000 0.066 0.000 0.964 173 D CB 0.462 41.267 40.800 0.009 0.000 1.435 173 D HN 0.525 nan 8.370 nan 0.000 0.548 174 A N -0.334 122.488 122.820 0.004 0.000 2.272 174 A HA 0.232 4.552 4.320 -0.000 0.000 0.213 174 A C 1.919 179.404 177.584 -0.165 0.000 1.183 174 A CA 2.008 54.032 52.037 -0.023 0.000 0.719 174 A CB -1.312 17.680 19.000 -0.013 0.000 0.771 174 A HN 0.694 nan 8.150 nan 0.000 0.484 175 A N -0.251 122.428 122.820 -0.234 0.000 1.841 175 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 175 A C 2.117 179.079 177.584 -1.036 0.000 1.199 175 A CA 2.339 54.098 52.037 -0.463 0.000 0.621 175 A CB -0.950 17.894 19.000 -0.260 0.000 0.835 175 A HN 0.628 nan 8.150 nan 0.000 0.445 176 T N -3.878 110.248 114.554 -0.713 0.000 3.044 176 T HA 0.271 4.621 4.350 -0.000 0.000 0.260 176 T C 0.874 175.216 174.700 -0.597 0.000 1.019 176 T CA 0.133 61.856 62.100 -0.629 0.000 0.921 176 T CB -0.093 68.272 68.868 -0.838 0.000 1.053 176 T HN 0.369 nan 8.240 nan 0.000 0.533 177 Y N 2.074 122.005 120.300 -0.615 0.000 2.462 177 Y HA 0.460 5.010 4.550 -0.000 0.000 0.261 177 Y C 0.490 176.222 175.900 -0.281 0.000 1.146 177 Y CA -1.047 56.843 58.100 -0.350 0.000 1.283 177 Y CB 0.293 38.450 38.460 -0.506 0.000 1.090 177 Y HN 0.232 nan 8.280 nan 0.000 0.526 178 L N -2.384 118.687 121.223 -0.253 0.000 2.491 178 L HA 1.021 5.361 4.340 -0.000 0.000 0.254 178 L C -1.101 175.679 176.870 -0.150 0.000 1.048 178 L CA -2.385 52.416 54.840 -0.066 0.000 0.855 178 L CB 1.273 43.280 42.059 -0.086 0.000 1.466 178 L HN -0.280 nan 8.230 nan 0.000 0.409 179 A N 0.947 123.811 122.820 0.073 0.000 2.572 179 A HA 0.798 5.118 4.320 -0.000 0.000 0.295 179 A C -1.927 175.765 177.584 0.180 0.000 1.072 179 A CA -0.455 51.648 52.037 0.111 0.000 0.691 179 A CB 1.634 20.759 19.000 0.209 0.000 1.291 179 A HN 1.129 nan 8.150 nan 0.000 0.404 180 L N 1.844 123.158 121.223 0.150 0.000 2.287 180 L HA 0.778 5.118 4.340 -0.000 0.000 0.287 180 L C -1.406 175.582 176.870 0.197 0.000 1.022 180 L CA -0.373 54.556 54.840 0.148 0.000 0.814 180 L CB 0.709 42.823 42.059 0.092 0.000 1.217 180 L HN 0.532 nan 8.230 nan 0.000 0.420 181 I N 5.566 126.275 120.570 0.232 0.000 2.404 181 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 181 I C -0.321 175.949 176.117 0.255 0.000 0.992 181 I CA -0.074 61.374 61.300 0.247 0.000 1.149 181 I CB 1.454 39.618 38.000 0.273 0.000 1.315 181 I HN 0.653 nan 8.210 nan 0.000 0.446 182 N N 5.186 124.044 118.700 0.263 0.000 2.480 182 N HA 0.784 5.524 4.740 -0.000 0.000 0.289 182 N C -1.804 173.842 175.510 0.228 0.000 1.073 182 N CA -0.319 52.909 53.050 0.296 0.000 0.885 182 N CB 1.899 40.602 38.487 0.360 0.000 1.421 182 N HN 0.648 nan 8.380 nan 0.000 0.503 183 A N 2.730 125.673 122.820 0.204 0.000 2.455 183 A HA 0.640 4.960 4.320 -0.000 0.000 0.300 183 A C -1.291 176.393 177.584 0.166 0.000 1.040 183 A CA -0.461 51.633 52.037 0.095 0.000 0.697 183 A CB 1.516 20.585 19.000 0.114 0.000 1.265 183 A HN 0.283 nan 8.150 nan 0.000 0.407 184 V N 1.772 121.796 119.914 0.185 0.000 2.604 184 V HA 0.489 4.609 4.120 -0.000 0.000 0.305 184 V C -1.038 175.302 176.094 0.411 0.000 1.043 184 V CA -0.571 61.922 62.300 0.322 0.000 0.888 184 V CB 1.617 33.673 31.823 0.389 0.000 0.995 184 V HN 0.867 nan 8.190 nan 0.000 0.429 185 Y N 4.798 125.269 120.300 0.285 0.000 2.352 185 Y HA 0.738 5.288 4.550 -0.000 0.000 0.339 185 Y C -1.272 174.815 175.900 0.311 0.000 0.992 185 Y CA -1.081 57.187 58.100 0.280 0.000 1.100 185 Y CB 1.711 40.263 38.460 0.154 0.000 1.192 185 Y HN 0.623 nan 8.280 nan 0.000 0.458 186 F N 7.482 127.089 119.950 -0.571 0.000 2.574 186 F HA 0.557 5.084 4.527 -0.000 0.000 0.313 186 F C -1.730 173.644 175.800 -0.709 0.000 1.130 186 F CA -0.673 57.063 58.000 -0.440 0.000 0.936 186 F CB 1.228 40.006 39.000 -0.370 0.000 1.219 186 F HN 0.428 nan 8.300 nan 0.000 0.445 187 K N 4.780 124.561 120.400 -1.032 0.000 2.616 187 K HA 0.514 4.834 4.320 -0.000 0.000 0.255 187 K C -1.457 174.652 176.600 -0.818 0.000 0.995 187 K CA -0.310 55.533 56.287 -0.740 0.000 0.860 187 K CB 1.516 33.839 32.500 -0.295 0.000 1.264 187 K HN 0.924 nan 8.250 nan 0.000 0.451 188 G N 2.183 110.499 108.800 -0.807 0.000 2.735 188 G HA2 0.401 4.361 3.960 -0.000 0.000 0.301 188 G HA3 0.401 4.361 3.960 -0.000 0.000 0.301 188 G C -1.002 173.824 174.900 -0.123 0.000 1.279 188 G CA -0.629 44.168 45.100 -0.506 0.000 1.019 188 G HN 0.514 nan 8.290 nan 0.000 0.497 189 N N -0.372 118.363 118.700 0.058 0.000 2.426 189 N HA 0.281 5.021 4.740 -0.000 0.000 0.275 189 N C -0.545 175.119 175.510 0.256 0.000 1.019 189 N CA -0.367 52.730 53.050 0.077 0.000 0.941 189 N CB 0.898 39.435 38.487 0.082 0.000 1.123 189 N HN 0.526 nan 8.380 nan 0.000 0.486 190 W N 1.583 123.015 121.300 0.219 0.000 2.148 190 W HA 0.065 4.725 4.660 -0.000 0.000 0.347 190 W C 1.687 178.273 176.519 0.112 0.000 1.288 190 W CA -0.618 56.784 57.345 0.095 0.000 1.252 190 W CB 0.895 30.419 29.460 0.106 0.000 1.156 190 W HN 0.439 nan 8.180 nan 0.000 0.580 191 K N 0.756 121.401 120.400 0.407 0.000 2.057 191 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 191 K C 0.850 177.546 176.600 0.160 0.000 1.050 191 K CA 0.900 57.330 56.287 0.238 0.000 0.935 191 K CB -0.068 32.546 32.500 0.189 0.000 0.715 191 K HN 0.191 nan 8.250 nan 0.000 0.439 192 S N 2.293 118.076 115.700 0.138 0.000 2.532 192 S HA 0.054 4.524 4.470 -0.000 0.000 0.318 192 S C -0.634 173.964 174.600 -0.003 0.000 1.083 192 S CA -0.985 57.218 58.200 0.005 0.000 1.131 192 S CB 0.456 63.606 63.200 -0.083 0.000 0.973 192 S HN 0.079 nan 8.310 nan 0.000 0.468 193 Q N 3.860 123.712 119.800 0.087 0.000 2.263 193 Q HA 0.052 4.392 4.340 -0.000 0.000 0.289 193 Q C -0.779 175.261 176.000 0.066 0.000 1.061 193 Q CA 0.459 56.368 55.803 0.177 0.000 0.927 193 Q CB -0.145 28.685 28.738 0.154 0.000 1.154 193 Q HN 0.587 nan 8.270 nan 0.000 0.378 194 F N 2.570 122.594 119.950 0.124 0.000 2.506 194 F HA 0.144 4.671 4.527 -0.000 0.000 0.371 194 F C 1.092 176.945 175.800 0.087 0.000 1.078 194 F CA -0.312 57.727 58.000 0.065 0.000 1.195 194 F CB 0.572 39.612 39.000 0.065 0.000 1.099 194 F HN 0.236 nan 8.300 nan 0.000 0.548 195 R N 5.184 125.807 120.500 0.204 0.000 2.522 195 R HA 0.056 4.396 4.340 -0.000 0.000 0.284 195 R C -1.869 174.536 176.300 0.175 0.000 1.032 195 R CA -1.242 54.952 56.100 0.158 0.000 1.049 195 R CB -0.021 30.346 30.300 0.113 0.000 0.956 195 R HN 0.351 nan 8.270 nan 0.000 0.422 196 P HA -0.107 nan 4.420 nan 0.000 0.231 196 P C 0.100 177.459 177.300 0.098 0.000 1.168 196 P CA 0.846 64.019 63.100 0.122 0.000 0.779 196 P CB 0.130 31.888 31.700 0.097 0.000 0.844 197 E N -1.035 119.218 120.200 0.088 0.000 2.516 197 E HA -0.048 4.302 4.350 -0.000 0.000 0.199 197 E C 1.271 177.914 176.600 0.072 0.000 1.069 197 E CA 0.332 56.772 56.400 0.067 0.000 0.876 197 E CB -0.667 29.066 29.700 0.055 0.000 0.843 197 E HN 0.253 nan 8.360 nan 0.000 0.530 198 N N 0.598 119.364 118.700 0.110 0.000 2.460 198 N HA 0.008 4.748 4.740 -0.000 0.000 0.193 198 N C -0.101 175.494 175.510 0.142 0.000 1.080 198 N CA 0.319 53.443 53.050 0.123 0.000 0.869 198 N CB 0.654 39.276 38.487 0.224 0.000 1.201 198 N HN 0.014 nan 8.380 nan 0.000 0.457 199 T N 2.609 117.255 114.554 0.153 0.000 2.905 199 T HA 0.117 4.467 4.350 -0.000 0.000 0.299 199 T C 0.380 175.152 174.700 0.120 0.000 1.024 199 T CA 0.721 62.908 62.100 0.145 0.000 1.151 199 T CB 0.515 69.448 68.868 0.109 0.000 0.987 199 T HN 0.163 nan 8.240 nan 0.000 0.535 200 R N 1.075 121.671 120.500 0.160 0.000 2.752 200 R HA 0.461 4.801 4.340 -0.000 0.000 0.271 200 R C -0.950 175.361 176.300 0.018 0.000 1.026 200 R CA -0.975 55.151 56.100 0.044 0.000 0.901 200 R CB 1.323 31.601 30.300 -0.036 0.000 1.243 200 R HN 0.396 nan 8.270 nan 0.000 0.463 201 T N 1.959 116.411 114.554 -0.170 0.000 2.738 201 T HA 0.475 4.825 4.350 -0.000 0.000 0.298 201 T C -0.930 173.604 174.700 -0.276 0.000 0.962 201 T CA 0.034 62.067 62.100 -0.112 0.000 0.972 201 T CB -0.111 68.716 68.868 -0.067 0.000 0.928 201 T HN 0.159 nan 8.240 nan 0.000 0.474 202 F N 0.554 120.558 119.950 0.090 0.000 2.639 202 F HA 0.520 5.047 4.527 -0.000 0.000 0.339 202 F C 0.959 176.816 175.800 0.095 0.000 1.071 202 F CA -1.172 56.878 58.000 0.083 0.000 0.994 202 F CB 1.348 40.402 39.000 0.091 0.000 1.341 202 F HN 0.244 nan 8.300 nan 0.000 0.498 203 S N 1.210 117.094 115.700 0.307 0.000 2.523 203 S HA 0.284 4.754 4.470 -0.000 0.000 0.275 203 S C -0.983 173.753 174.600 0.226 0.000 1.281 203 S CA -0.351 57.976 58.200 0.211 0.000 1.050 203 S CB 0.032 63.314 63.200 0.137 0.000 0.937 203 S HN 0.413 nan 8.310 nan 0.000 0.492 204 F N 3.342 123.347 119.950 0.091 0.000 2.385 204 F HA 0.338 4.865 4.527 -0.000 0.000 0.360 204 F C 0.155 175.991 175.800 0.061 0.000 1.122 204 F CA -0.480 57.565 58.000 0.076 0.000 1.090 204 F CB 0.802 39.842 39.000 0.067 0.000 1.150 204 F HN 0.344 nan 8.300 nan 0.000 0.472 205 T N 6.605 121.029 114.554 -0.216 0.000 2.762 205 T HA 0.205 4.555 4.350 -0.000 0.000 0.303 205 T C 0.030 174.672 174.700 -0.095 0.000 0.977 205 T CA -0.609 61.442 62.100 -0.082 0.000 0.961 205 T CB 0.312 69.119 68.868 -0.102 0.000 0.944 205 T HN 0.538 nan 8.240 nan 0.000 0.481 206 K N 1.927 122.424 120.400 0.163 0.000 2.336 206 K HA 0.036 4.356 4.320 -0.000 0.000 0.262 206 K C 0.660 177.294 176.600 0.057 0.000 0.992 206 K CA -0.475 55.921 56.287 0.182 0.000 0.927 206 K CB 0.400 32.977 32.500 0.129 0.000 0.956 206 K HN 0.413 nan 8.250 nan 0.000 0.495 207 D N 1.425 121.854 120.400 0.048 0.000 2.378 207 D HA -0.107 4.533 4.640 -0.000 0.000 0.222 207 D C 0.456 176.768 176.300 0.020 0.000 0.980 207 D CA 1.018 55.035 54.000 0.028 0.000 0.907 207 D CB -0.049 40.775 40.800 0.040 0.000 0.899 207 D HN 0.487 nan 8.370 nan 0.000 0.527 208 D N -0.390 120.027 120.400 0.027 0.000 2.388 208 D HA 0.012 4.651 4.640 -0.000 0.000 0.221 208 D C 0.726 177.042 176.300 0.028 0.000 1.133 208 D CA 0.134 54.153 54.000 0.030 0.000 0.831 208 D CB -0.381 40.446 40.800 0.045 0.000 0.962 208 D HN 0.347 nan 8.370 nan 0.000 0.502 209 E N -1.394 118.818 120.200 0.019 0.000 4.071 209 E HA -0.297 4.053 4.350 -0.000 0.000 0.355 209 E C -0.209 176.408 176.600 0.029 0.000 0.653 209 E CA 1.258 57.665 56.400 0.011 0.000 1.298 209 E CB -2.540 27.164 29.700 0.007 0.000 1.712 209 E HN 0.318 nan 8.360 nan 0.000 0.416 210 S N 0.216 115.946 115.700 0.050 0.000 2.600 210 S HA 0.415 4.885 4.470 -0.000 0.000 0.265 210 S C 0.100 174.756 174.600 0.092 0.000 1.325 210 S CA -0.072 58.168 58.200 0.067 0.000 1.002 210 S CB 1.241 64.488 63.200 0.079 0.000 0.921 210 S HN 0.350 nan 8.310 nan 0.000 0.554 211 E N -0.193 120.065 120.200 0.098 0.000 2.266 211 E HA 0.618 4.968 4.350 -0.000 0.000 0.268 211 E C -1.058 175.624 176.600 0.137 0.000 0.879 211 E CA -1.120 55.358 56.400 0.129 0.000 0.762 211 E CB 2.139 31.896 29.700 0.095 0.000 1.199 211 E HN 0.677 nan 8.360 nan 0.000 0.422 212 V N -0.699 119.324 119.914 0.183 0.000 2.876 212 V HA 0.474 4.594 4.120 -0.000 0.000 0.312 212 V C -0.907 175.278 176.094 0.152 0.000 1.085 212 V CA -1.136 61.244 62.300 0.133 0.000 0.945 212 V CB 1.916 33.794 31.823 0.093 0.000 1.017 212 V HN 0.502 nan 8.190 nan 0.000 0.428 213 Q N 3.715 123.580 119.800 0.108 0.000 2.256 213 Q HA 0.733 5.073 4.340 -0.000 0.000 0.254 213 Q C -0.630 175.430 176.000 0.100 0.000 0.916 213 Q CA -0.187 55.684 55.803 0.112 0.000 0.932 213 Q CB 1.951 30.731 28.738 0.070 0.000 1.207 213 Q HN 0.948 nan 8.270 nan 0.000 0.426 214 I N -1.774 118.875 120.570 0.132 0.000 3.191 214 I HA 0.583 4.752 4.170 -0.000 0.000 0.313 214 I C -2.844 173.351 176.117 0.130 0.000 1.193 214 I CA -3.061 58.304 61.300 0.108 0.000 0.968 214 I CB 1.563 39.612 38.000 0.082 0.000 1.262 214 I HN 0.179 nan 8.210 nan 0.000 0.456 215 P HA 0.378 nan 4.420 nan 0.000 0.271 215 P C -0.954 176.435 177.300 0.148 0.000 1.233 215 P CA 0.146 63.315 63.100 0.114 0.000 0.764 215 P CB 0.466 32.216 31.700 0.084 0.000 0.825 216 M N 5.383 125.111 119.600 0.213 0.000 2.018 216 M HA 0.344 4.824 4.480 -0.000 0.000 0.311 216 M C -0.745 175.676 176.300 0.202 0.000 0.928 216 M CA -0.448 54.999 55.300 0.244 0.000 0.911 216 M CB 0.423 33.278 32.600 0.424 0.000 1.447 216 M HN 0.220 nan 8.290 nan 0.000 0.407 217 M N 3.618 123.242 119.600 0.040 0.000 2.243 217 M HA 0.231 4.711 4.480 -0.000 0.000 0.341 217 M C -0.962 175.402 176.300 0.107 0.000 1.130 217 M CA 0.159 55.444 55.300 -0.025 0.000 1.162 217 M CB 0.538 32.838 32.600 -0.500 0.000 1.497 217 M HN 0.686 nan 8.290 nan 0.000 0.456 218 Y N 2.038 122.420 120.300 0.136 0.000 2.470 218 Y HA 0.506 5.056 4.550 -0.000 0.000 0.341 218 Y C -1.179 174.759 175.900 0.064 0.000 1.021 218 Y CA -0.637 57.443 58.100 -0.033 0.000 1.025 218 Y CB 1.597 39.858 38.460 -0.332 0.000 1.266 218 Y HN 0.775 nan 8.280 nan 0.000 0.448 219 Q N 3.433 122.773 119.800 -0.767 0.000 2.702 219 Q HA 0.459 4.799 4.340 -0.000 0.000 0.289 219 Q C -2.323 173.240 176.000 -0.727 0.000 0.923 219 Q CA -1.190 54.209 55.803 -0.673 0.000 0.787 219 Q CB 2.076 30.462 28.738 -0.587 0.000 1.476 219 Q HN 0.732 nan 8.270 nan 0.000 0.402 220 Q N 0.248 119.805 119.800 -0.405 0.000 2.320 220 Q HA 0.687 5.027 4.340 -0.000 0.000 0.268 220 Q C -0.951 174.900 176.000 -0.249 0.000 1.023 220 Q CA -0.376 55.250 55.803 -0.295 0.000 0.744 220 Q CB 2.117 30.770 28.738 -0.141 0.000 1.246 220 Q HN 0.824 nan 8.270 nan 0.000 0.462 221 G N 1.685 110.326 108.800 -0.265 0.000 3.058 221 G HA2 0.450 4.410 3.960 -0.000 0.000 0.282 221 G HA3 0.450 4.410 3.960 -0.000 0.000 0.282 221 G C -1.173 173.167 174.900 -0.934 0.000 1.248 221 G CA -0.547 44.198 45.100 -0.591 0.000 0.822 221 G HN 0.413 nan 8.290 nan 0.000 0.579 222 E N -0.167 119.290 120.200 -1.238 0.000 2.158 222 E HA 0.567 4.917 4.350 -0.000 0.000 0.271 222 E C -1.646 174.180 176.600 -1.290 0.000 0.911 222 E CA -0.221 55.592 56.400 -0.979 0.000 0.767 222 E CB 2.025 31.386 29.700 -0.566 0.000 1.120 222 E HN 0.242 nan 8.360 nan 0.000 0.405 223 F N 0.534 120.328 119.950 -0.259 0.000 2.619 223 F HA 0.287 4.814 4.527 -0.000 0.000 0.308 223 F C -0.594 175.119 175.800 -0.145 0.000 1.097 223 F CA -1.174 56.721 58.000 -0.175 0.000 0.953 223 F CB 0.801 39.717 39.000 -0.140 0.000 1.287 223 F HN 0.346 nan 8.300 nan 0.000 0.446 224 Y N 1.950 122.365 120.300 0.191 0.000 2.632 224 Y HA 0.226 4.776 4.550 -0.000 0.000 0.329 224 Y C -0.264 175.766 175.900 0.216 0.000 1.174 224 Y CA 0.376 58.574 58.100 0.163 0.000 1.469 224 Y CB 0.030 38.569 38.460 0.131 0.000 1.242 224 Y HN 0.549 nan 8.280 nan 0.000 0.540 225 Y N 1.413 121.813 120.300 0.167 0.000 2.588 225 Y HA 0.824 5.374 4.550 -0.000 0.000 0.343 225 Y C -0.564 175.400 175.900 0.107 0.000 1.065 225 Y CA -1.150 57.009 58.100 0.099 0.000 1.038 225 Y CB 2.305 40.786 38.460 0.035 0.000 1.297 225 Y HN 0.656 nan 8.280 nan 0.000 0.467 226 G N 2.919 111.246 108.800 -0.788 0.000 2.702 226 G HA2 0.467 4.427 3.960 -0.000 0.000 0.296 226 G HA3 0.467 4.427 3.960 -0.000 0.000 0.296 226 G C -2.229 172.314 174.900 -0.595 0.000 1.463 226 G CA -0.988 43.799 45.100 -0.521 0.000 0.890 226 G HN 0.588 nan 8.290 nan 0.000 0.534 227 E N 0.166 120.034 120.200 -0.553 0.000 2.183 227 E HA 0.679 5.029 4.350 -0.000 0.000 0.271 227 E C -1.026 175.227 176.600 -0.578 0.000 0.919 227 E CA -0.440 55.731 56.400 -0.382 0.000 0.781 227 E CB 2.074 31.634 29.700 -0.235 0.000 1.140 227 E HN 0.360 nan 8.360 nan 0.000 0.402 228 F N 0.246 119.847 119.950 -0.582 0.000 2.631 228 F HA 0.499 5.026 4.527 -0.000 0.000 0.328 228 F C 0.550 176.071 175.800 -0.464 0.000 1.067 228 F CA -0.901 56.778 58.000 -0.534 0.000 0.969 228 F CB 1.808 40.401 39.000 -0.680 0.000 1.332 228 F HN 0.428 nan 8.300 nan 0.000 0.490 229 S N -1.000 114.708 115.700 0.012 0.000 2.759 229 S HA 0.553 5.023 4.470 -0.000 0.000 0.310 229 S C -0.698 174.071 174.600 0.281 0.000 1.123 229 S CA -0.289 57.977 58.200 0.110 0.000 0.959 229 S CB 2.018 65.256 63.200 0.063 0.000 1.172 229 S HN 0.704 nan 8.310 nan 0.000 0.539 230 D N -0.200 120.333 120.400 0.222 0.000 2.559 230 D HA 0.200 4.839 4.640 -0.000 0.000 0.296 230 D C 1.209 177.576 176.300 0.112 0.000 1.118 230 D CA 0.364 54.482 54.000 0.197 0.000 0.967 230 D CB -1.128 39.784 40.800 0.187 0.000 1.607 230 D HN 0.711 nan 8.370 nan 0.000 0.493 239 Y N 2.590 122.929 120.300 0.066 0.000 2.605 239 Y HA 0.774 5.324 4.550 -0.000 0.000 0.343 239 Y C -1.147 174.761 175.900 0.013 0.000 1.036 239 Y CA -0.998 57.123 58.100 0.035 0.000 1.065 239 Y CB 1.355 39.822 38.460 0.012 0.000 1.288 239 Y HN 0.689 nan 8.280 nan 0.000 0.481 240 Q N 1.126 120.991 119.800 0.110 0.000 2.257 240 Q HA 0.760 5.100 4.340 -0.000 0.000 0.262 240 Q C -1.506 174.427 176.000 -0.113 0.000 0.997 240 Q CA -1.381 54.386 55.803 -0.061 0.000 0.873 240 Q CB 2.946 31.707 28.738 0.039 0.000 1.312 240 Q HN 0.611 nan 8.270 nan 0.000 0.450 241 V N 2.541 122.288 119.914 -0.277 0.000 2.577 241 V HA 0.428 4.548 4.120 -0.000 0.000 0.303 241 V C -1.337 174.643 176.094 -0.189 0.000 1.042 241 V CA -0.728 61.366 62.300 -0.343 0.000 0.872 241 V CB 1.782 33.193 31.823 -0.688 0.000 0.998 241 V HN 0.530 nan 8.190 nan 0.000 0.423 242 L N 4.022 125.190 121.223 -0.093 0.000 2.385 242 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 242 L C -0.432 176.438 176.870 -0.000 0.000 0.990 242 L CA -0.012 54.833 54.840 0.009 0.000 0.821 242 L CB 1.900 43.950 42.059 -0.015 0.000 1.279 242 L HN 0.782 nan 8.230 nan 0.000 0.412 243 E N 5.032 125.285 120.200 0.089 0.000 2.133 243 E HA 0.484 4.834 4.350 -0.000 0.000 0.274 243 E C -1.327 175.338 176.600 0.107 0.000 0.930 243 E CA -0.500 55.971 56.400 0.118 0.000 0.770 243 E CB 1.083 30.898 29.700 0.193 0.000 1.104 243 E HN 0.642 nan 8.360 nan 0.000 0.403 244 I N 6.984 127.550 120.570 -0.006 0.000 2.355 244 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 244 I C -2.219 173.949 176.117 0.086 0.000 0.999 244 I CA -2.436 58.799 61.300 -0.108 0.000 1.163 244 I CB 1.550 39.183 38.000 -0.611 0.000 1.316 244 I HN 0.352 nan 8.210 nan 0.000 0.454 245 P HA 0.226 nan 4.420 nan 0.000 0.284 245 P C -1.138 176.371 177.300 0.348 0.000 1.253 245 P CA -0.136 63.139 63.100 0.291 0.000 0.800 245 P CB 0.530 32.401 31.700 0.284 0.000 0.961 246 Y N -0.213 120.352 120.300 0.441 0.000 2.289 246 Y HA 0.203 4.752 4.550 -0.000 0.000 0.332 246 Y C 1.628 177.705 175.900 0.295 0.000 1.324 246 Y CA -0.196 58.150 58.100 0.411 0.000 1.478 246 Y CB 0.393 39.059 38.460 0.344 0.000 1.378 246 Y HN 0.398 nan 8.280 nan 0.000 0.558 247 E N -0.242 120.218 120.200 0.434 0.000 2.404 247 E HA 0.285 4.635 4.350 -0.000 0.000 0.261 247 E C 0.725 177.467 176.600 0.237 0.000 1.074 247 E CA 0.978 57.539 56.400 0.270 0.000 0.917 247 E CB 0.189 30.005 29.700 0.194 0.000 0.965 247 E HN 0.817 nan 8.360 nan 0.000 0.433 248 G N 3.122 112.026 108.800 0.172 0.000 2.179 248 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 248 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 248 G C 0.267 175.264 174.900 0.163 0.000 0.977 248 G CA 0.370 45.557 45.100 0.145 0.000 0.641 248 G HN 0.820 nan 8.290 nan 0.000 0.533 249 D N -0.997 119.520 120.400 0.195 0.000 3.067 249 D HA -0.169 4.471 4.640 -0.000 0.000 0.216 249 D C 1.346 177.763 176.300 0.195 0.000 1.162 249 D CA 1.671 55.786 54.000 0.192 0.000 0.960 249 D CB -0.776 40.113 40.800 0.148 0.000 1.129 249 D HN 0.626 nan 8.370 nan 0.000 0.408 250 E N -0.561 119.772 120.200 0.221 0.000 2.042 250 E HA 0.024 4.374 4.350 -0.000 0.000 0.189 250 E C 1.280 178.007 176.600 0.212 0.000 0.974 250 E CA 0.564 57.086 56.400 0.204 0.000 0.806 250 E CB 0.488 30.325 29.700 0.228 0.000 0.769 250 E HN 0.347 nan 8.360 nan 0.000 0.451 251 I N 0.541 121.281 120.570 0.284 0.000 2.750 251 I HA 0.235 4.405 4.170 -0.000 0.000 0.308 251 I C 0.544 176.931 176.117 0.451 0.000 1.016 251 I CA -0.602 60.856 61.300 0.264 0.000 1.098 251 I CB 1.492 39.571 38.000 0.131 0.000 1.279 251 I HN -0.078 nan 8.210 nan 0.000 0.454 252 S N 4.067 120.016 115.700 0.416 0.000 2.656 252 S HA 0.736 5.206 4.470 -0.000 0.000 0.273 252 S C -0.967 173.882 174.600 0.414 0.000 1.168 252 S CA -0.870 57.598 58.200 0.446 0.000 0.817 252 S CB 2.519 65.879 63.200 0.267 0.000 1.146 252 S HN 0.614 nan 8.310 nan 0.000 0.475 253 M N 2.176 121.981 119.600 0.343 0.000 2.190 253 M HA 0.571 5.051 4.480 -0.000 0.000 0.312 253 M C -1.526 174.885 176.300 0.185 0.000 0.990 253 M CA -0.658 54.818 55.300 0.294 0.000 0.927 253 M CB 1.643 34.455 32.600 0.353 0.000 1.571 253 M HN 0.933 nan 8.290 nan 0.000 0.427 254 M N 5.631 125.349 119.600 0.196 0.000 2.180 254 M HA 0.513 4.993 4.480 -0.000 0.000 0.350 254 M C -1.856 174.542 176.300 0.164 0.000 1.125 254 M CA -0.499 54.889 55.300 0.147 0.000 1.031 254 M CB 0.901 33.607 32.600 0.176 0.000 1.623 254 M HN 0.723 nan 8.290 nan 0.000 0.451 255 L N 4.748 126.006 121.223 0.057 0.000 2.352 255 L HA 0.759 5.099 4.340 -0.000 0.000 0.269 255 L C -0.980 175.889 176.870 -0.002 0.000 1.034 255 L CA -1.018 53.861 54.840 0.066 0.000 0.806 255 L CB 1.968 43.954 42.059 -0.122 0.000 1.244 255 L HN 0.392 nan 8.230 nan 0.000 0.447 256 V N 3.121 123.101 119.914 0.110 0.000 2.524 256 V HA 0.432 4.552 4.120 -0.000 0.000 0.297 256 V C -0.988 175.141 176.094 0.059 0.000 1.035 256 V CA -0.384 61.895 62.300 -0.035 0.000 0.867 256 V CB 1.979 33.725 31.823 -0.128 0.000 1.004 256 V HN 0.384 nan 8.190 nan 0.000 0.426 257 L N 5.249 126.495 121.223 0.040 0.000 2.409 257 L HA 0.758 5.098 4.340 -0.000 0.000 0.272 257 L C 0.448 177.408 176.870 0.150 0.000 0.980 257 L CA 0.184 55.058 54.840 0.056 0.000 0.826 257 L CB 2.347 44.394 42.059 -0.019 0.000 1.268 257 L HN 0.789 nan 8.230 nan 0.000 0.407 258 S N 3.781 119.603 115.700 0.203 0.000 2.655 258 S HA 0.581 5.051 4.470 -0.000 0.000 0.265 258 S C 0.320 175.068 174.600 0.247 0.000 1.240 258 S CA -0.613 57.721 58.200 0.224 0.000 0.986 258 S CB 0.742 64.046 63.200 0.174 0.000 0.985 258 S HN 0.631 nan 8.310 nan 0.000 0.562 259 R N 0.904 121.484 120.500 0.133 0.000 2.679 259 R HA 0.077 4.417 4.340 -0.000 0.000 0.268 259 R C 1.686 177.934 176.300 -0.086 0.000 1.044 259 R CA 0.166 56.295 56.100 0.049 0.000 1.105 259 R CB -0.224 30.092 30.300 0.027 0.000 0.989 259 R HN 1.039 nan 8.270 nan 0.000 0.447 260 Q N 2.082 121.784 119.800 -0.163 0.000 2.103 260 Q HA -0.273 4.067 4.340 -0.000 0.000 0.213 260 Q C 0.209 175.954 176.000 -0.426 0.000 1.008 260 Q CA 2.749 58.308 55.803 -0.407 0.000 0.879 260 Q CB 0.125 28.728 28.738 -0.226 0.000 0.946 260 Q HN 0.671 nan 8.270 nan 0.000 0.413 261 E N -0.607 119.465 120.200 -0.214 0.000 2.445 261 E HA 0.136 4.486 4.350 -0.000 0.000 0.189 261 E C -0.799 175.734 176.600 -0.112 0.000 1.069 261 E CA -0.035 56.273 56.400 -0.152 0.000 0.871 261 E CB 0.831 30.476 29.700 -0.091 0.000 0.991 261 E HN 0.042 nan 8.360 nan 0.000 0.481 262 V N 3.340 123.186 119.914 -0.113 0.000 2.384 262 V HA 0.287 4.407 4.120 -0.000 0.000 0.287 262 V C -2.216 173.870 176.094 -0.013 0.000 1.020 262 V CA -2.384 59.892 62.300 -0.039 0.000 0.850 262 V CB 1.622 33.448 31.823 0.005 0.000 0.987 262 V HN 0.041 nan 8.190 nan 0.000 0.436 263 P HA 0.065 nan 4.420 nan 0.000 0.271 263 P C 0.754 178.091 177.300 0.061 0.000 1.216 263 P CA -0.267 62.855 63.100 0.036 0.000 0.776 263 P CB 1.167 32.880 31.700 0.023 0.000 0.881 264 L N 3.963 125.245 121.223 0.097 0.000 2.189 264 L HA -0.214 4.126 4.340 -0.000 0.000 0.214 264 L C 2.308 179.210 176.870 0.054 0.000 1.097 264 L CA 2.295 57.188 54.840 0.088 0.000 0.764 264 L CB -1.475 40.657 42.059 0.122 0.000 0.900 264 L HN 0.474 nan 8.230 nan 0.000 0.436 265 A N -1.520 121.332 122.820 0.053 0.000 1.948 265 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 265 A C 2.308 179.903 177.584 0.017 0.000 1.177 265 A CA 2.445 54.507 52.037 0.041 0.000 0.636 265 A CB -1.298 17.723 19.000 0.034 0.000 0.815 265 A HN 0.523 nan 8.150 nan 0.000 0.449 266 T N 0.038 114.598 114.554 0.009 0.000 2.699 266 T HA -0.121 4.228 4.350 -0.000 0.000 0.268 266 T C 1.706 176.383 174.700 -0.039 0.000 1.036 266 T CA 1.571 63.668 62.100 -0.005 0.000 1.147 266 T CB -0.283 68.587 68.868 0.004 0.000 0.862 266 T HN 0.395 nan 8.240 nan 0.000 0.446 267 L N 0.128 121.304 121.223 -0.078 0.000 2.209 267 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 267 L C 2.604 179.370 176.870 -0.174 0.000 1.094 267 L CA 0.899 55.623 54.840 -0.193 0.000 0.790 267 L CB -0.402 41.461 42.059 -0.325 0.000 0.932 267 L HN 0.321 nan 8.230 nan 0.000 0.447 268 E N 0.375 120.526 120.200 -0.082 0.000 2.085 268 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 268 E C -0.638 175.941 176.600 -0.035 0.000 0.994 268 E CA 1.281 57.661 56.400 -0.033 0.000 0.801 268 E CB -0.871 28.902 29.700 0.122 0.000 0.743 268 E HN 0.408 nan 8.360 nan 0.000 0.453 269 P HA -0.203 nan 4.420 nan 0.000 0.216 269 P C 1.200 178.469 177.300 -0.052 0.000 1.154 269 P CA 1.237 64.326 63.100 -0.019 0.000 0.865 269 P CB -0.045 31.646 31.700 -0.015 0.000 0.789 270 L N -1.622 119.548 121.223 -0.088 0.000 2.450 270 L HA -0.085 4.255 4.340 -0.000 0.000 0.224 270 L C 0.461 177.234 176.870 -0.162 0.000 1.149 270 L CA 0.281 55.060 54.840 -0.102 0.000 0.816 270 L CB -0.689 41.313 42.059 -0.096 0.000 0.932 270 L HN -0.187 nan 8.230 nan 0.000 0.449 271 V N 1.593 121.389 119.914 -0.198 0.000 2.416 271 V HA -0.042 4.078 4.120 -0.000 0.000 0.267 271 V C 0.237 176.217 176.094 -0.189 0.000 1.007 271 V CA 0.683 62.818 62.300 -0.275 0.000 1.102 271 V CB -0.563 31.063 31.823 -0.327 0.000 1.035 271 V HN 0.243 nan 8.190 nan 0.000 0.473 272 K N 2.809 123.062 120.400 -0.246 0.000 2.443 272 K HA 0.715 5.035 4.320 -0.000 0.000 0.251 272 K C 1.120 177.590 176.600 -0.217 0.000 0.972 272 K CA -0.256 55.924 56.287 -0.178 0.000 0.833 272 K CB 1.963 34.377 32.500 -0.143 0.000 1.317 272 K HN 0.379 nan 8.250 nan 0.000 0.441 273 A N 0.922 123.658 122.820 -0.140 0.000 1.948 273 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 273 A C 1.864 179.347 177.584 -0.168 0.000 1.177 273 A CA 1.670 53.631 52.037 -0.127 0.000 0.636 273 A CB -0.366 18.589 19.000 -0.074 0.000 0.815 273 A HN 0.763 nan 8.150 nan 0.000 0.449 274 Q N -1.362 118.337 119.800 -0.168 0.000 2.331 274 Q HA -0.019 4.320 4.340 -0.000 0.000 0.203 274 Q C 1.874 177.714 176.000 -0.267 0.000 0.944 274 Q CA 0.652 56.355 55.803 -0.167 0.000 0.892 274 Q CB -0.039 28.633 28.738 -0.110 0.000 0.983 274 Q HN 0.548 nan 8.270 nan 0.000 0.482 275 L N 0.110 121.097 121.223 -0.393 0.000 2.005 275 L HA -0.137 4.202 4.340 -0.000 0.000 0.207 275 L C 2.166 178.389 176.870 -1.079 0.000 1.072 275 L CA 1.482 55.917 54.840 -0.674 0.000 0.744 275 L CB -0.938 40.686 42.059 -0.725 0.000 0.895 275 L HN -0.006 nan 8.230 nan 0.000 0.433 276 V N 0.353 119.700 119.914 -0.946 0.000 2.278 276 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 276 V C 2.668 178.574 176.094 -0.312 0.000 1.062 276 V CA 2.037 63.933 62.300 -0.673 0.000 1.038 276 V CB -0.945 30.712 31.823 -0.276 0.000 0.646 276 V HN 0.644 nan 8.190 nan 0.000 0.447 277 E N 0.872 120.928 120.200 -0.241 0.000 2.110 277 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 277 E C 2.178 178.739 176.600 -0.064 0.000 0.988 277 E CA 1.966 58.305 56.400 -0.102 0.000 0.804 277 E CB -0.460 29.190 29.700 -0.083 0.000 0.745 277 E HN 0.692 nan 8.360 nan 0.000 0.458 278 E N -0.710 119.408 120.200 -0.138 0.000 2.110 278 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 278 E C 1.480 178.187 176.600 0.178 0.000 0.988 278 E CA 1.338 57.736 56.400 -0.004 0.000 0.804 278 E CB -0.230 29.455 29.700 -0.026 0.000 0.745 278 E HN 0.400 nan 8.360 nan 0.000 0.458 279 W N 0.616 121.906 121.300 -0.017 0.000 2.332 279 W HA -0.115 4.545 4.660 -0.000 0.000 0.321 279 W C 2.591 179.147 176.519 0.062 0.000 1.219 279 W CA 1.071 58.388 57.345 -0.047 0.000 1.277 279 W CB -1.463 27.878 29.460 -0.198 0.000 1.161 279 W HN 0.214 nan 8.180 nan 0.000 0.476 280 A N 0.771 123.740 122.820 0.249 0.000 1.948 280 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 280 A C 1.832 179.479 177.584 0.104 0.000 1.177 280 A CA 2.330 54.446 52.037 0.131 0.000 0.636 280 A CB -0.889 18.156 19.000 0.075 0.000 0.815 280 A HN 0.348 nan 8.150 nan 0.000 0.449 281 N N -0.556 118.220 118.700 0.127 0.000 2.333 281 N HA 0.009 4.749 4.740 -0.000 0.000 0.178 281 N C 1.617 177.213 175.510 0.144 0.000 1.018 281 N CA 1.388 54.502 53.050 0.107 0.000 0.882 281 N CB -0.220 38.318 38.487 0.085 0.000 0.984 281 N HN 0.367 nan 8.380 nan 0.000 0.434 282 S N 0.047 115.886 115.700 0.231 0.000 2.503 282 S HA 0.098 4.568 4.470 -0.000 0.000 0.217 282 S C 0.706 175.427 174.600 0.202 0.000 0.999 282 S CA -0.303 58.030 58.200 0.221 0.000 0.914 282 S CB 0.155 63.545 63.200 0.317 0.000 0.782 282 S HN 0.235 nan 8.310 nan 0.000 0.520 283 V N 1.252 121.331 119.914 0.276 0.000 2.637 283 V HA 0.452 4.572 4.120 -0.000 0.000 0.296 283 V C -0.254 176.013 176.094 0.289 0.000 1.046 283 V CA -0.439 62.016 62.300 0.257 0.000 1.066 283 V CB 0.595 32.590 31.823 0.286 0.000 0.968 283 V HN 0.067 nan 8.190 nan 0.000 0.483 284 K N 3.466 124.003 120.400 0.230 0.000 2.394 284 K HA 0.347 4.667 4.320 -0.000 0.000 0.260 284 K C -0.143 176.514 176.600 0.094 0.000 0.967 284 K CA -0.719 55.678 56.287 0.184 0.000 0.855 284 K CB 1.246 33.803 32.500 0.095 0.000 1.101 284 K HN 0.890 nan 8.250 nan 0.000 0.433 285 K N 4.385 124.717 120.400 -0.113 0.000 2.466 285 K HA -0.102 4.217 4.320 -0.000 0.000 0.278 285 K C -0.678 175.783 176.600 -0.231 0.000 1.048 285 K CA 0.885 56.879 56.287 -0.488 0.000 1.088 285 K CB 0.328 32.276 32.500 -0.919 0.000 0.884 285 K HN 0.686 nan 8.250 nan 0.000 0.478 286 Q N 2.758 122.445 119.800 -0.188 0.000 2.685 286 Q HA 0.323 4.663 4.340 -0.000 0.000 0.301 286 Q C -1.384 174.477 176.000 -0.232 0.000 0.924 286 Q CA -1.316 54.395 55.803 -0.152 0.000 0.755 286 Q CB 0.774 29.476 28.738 -0.060 0.000 1.470 286 Q HN 0.279 nan 8.270 nan 0.000 0.434 287 K N 0.922 121.176 120.400 -0.243 0.000 2.322 287 K HA 0.488 4.808 4.320 -0.000 0.000 0.283 287 K C -0.959 175.287 176.600 -0.590 0.000 1.042 287 K CA -0.240 55.762 56.287 -0.475 0.000 0.958 287 K CB 1.265 33.503 32.500 -0.436 0.000 0.984 287 K HN 0.381 nan 8.250 nan 0.000 0.473 288 V N 2.053 121.614 119.914 -0.588 0.000 2.925 288 V HA 0.254 4.374 4.120 -0.000 0.000 0.311 288 V C -0.448 175.404 176.094 -0.403 0.000 1.104 288 V CA -1.032 61.008 62.300 -0.433 0.000 0.954 288 V CB 2.012 33.696 31.823 -0.231 0.000 1.022 288 V HN 0.722 nan 8.190 nan 0.000 0.427 289 E N 1.537 121.559 120.200 -0.298 0.000 2.197 289 E HA 0.668 5.018 4.350 -0.000 0.000 0.281 289 E C -1.685 174.766 176.600 -0.249 0.000 0.995 289 E CA -0.321 55.932 56.400 -0.246 0.000 0.808 289 E CB 1.959 31.649 29.700 -0.017 0.000 1.093 289 E HN 0.501 nan 8.360 nan 0.000 0.394 290 V N 4.955 124.608 119.914 -0.435 0.000 2.638 290 V HA 0.314 4.434 4.120 -0.000 0.000 0.306 290 V C -1.342 174.590 176.094 -0.271 0.000 1.052 290 V CA -0.746 61.371 62.300 -0.305 0.000 0.885 290 V CB 1.416 32.978 31.823 -0.436 0.000 0.999 290 V HN 0.610 nan 8.190 nan 0.000 0.424 291 Y N 4.998 125.212 120.300 -0.142 0.000 2.328 291 Y HA 0.751 5.301 4.550 -0.000 0.000 0.336 291 Y C -0.368 175.444 175.900 -0.146 0.000 0.960 291 Y CA -0.719 57.346 58.100 -0.059 0.000 1.134 291 Y CB 1.961 40.383 38.460 -0.063 0.000 1.166 291 Y HN 0.497 nan 8.280 nan 0.000 0.464 292 L N 7.274 128.462 121.223 -0.058 0.000 2.439 292 L HA 0.632 4.972 4.340 -0.000 0.000 0.270 292 L C -2.862 173.895 176.870 -0.187 0.000 0.972 292 L CA -2.498 52.206 54.840 -0.227 0.000 0.836 292 L CB 1.998 43.842 42.059 -0.359 0.000 1.255 292 L HN 0.248 nan 8.230 nan 0.000 0.404 293 P HA 0.136 nan 4.420 nan 0.000 0.271 293 P C -0.894 176.474 177.300 0.114 0.000 1.226 293 P CA -0.244 62.853 63.100 -0.006 0.000 0.765 293 P CB 0.447 32.123 31.700 -0.038 0.000 0.835 294 R N 4.561 125.119 120.500 0.096 0.000 2.480 294 R HA 0.254 4.594 4.340 -0.000 0.000 0.303 294 R C -0.312 176.153 176.300 0.275 0.000 0.985 294 R CA 0.465 56.652 56.100 0.145 0.000 1.051 294 R CB -0.634 29.706 30.300 0.068 0.000 0.935 294 R HN 0.582 nan 8.270 nan 0.000 0.410 295 F N -0.617 119.301 119.950 -0.054 0.000 2.779 295 F HA 0.503 5.030 4.527 -0.000 0.000 0.316 295 F C -1.596 174.132 175.800 -0.119 0.000 1.164 295 F CA -1.048 56.911 58.000 -0.069 0.000 0.924 295 F CB 1.877 40.842 39.000 -0.058 0.000 1.348 295 F HN 0.197 nan 8.300 nan 0.000 0.467 296 T N 1.831 116.226 114.554 -0.265 0.000 2.921 296 T HA 0.659 5.009 4.350 -0.000 0.000 0.297 296 T C -1.509 172.987 174.700 -0.340 0.000 1.013 296 T CA -0.541 61.261 62.100 -0.497 0.000 0.990 296 T CB 1.907 70.584 68.868 -0.319 0.000 1.023 296 T HN 0.634 nan 8.240 nan 0.000 0.447 297 V N 2.987 122.604 119.914 -0.494 0.000 2.769 297 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 297 V C -0.348 175.566 176.094 -0.301 0.000 1.061 297 V CA -0.846 61.316 62.300 -0.230 0.000 0.931 297 V CB 2.116 33.923 31.823 -0.027 0.000 1.010 297 V HN 0.869 nan 8.190 nan 0.000 0.433 298 E N 1.982 122.144 120.200 -0.063 0.000 2.291 298 E HA 0.595 4.944 4.350 -0.000 0.000 0.276 298 E C -1.743 174.920 176.600 0.104 0.000 0.896 298 E CA -0.609 55.837 56.400 0.076 0.000 0.774 298 E CB 2.168 32.004 29.700 0.226 0.000 1.227 298 E HN 0.608 nan 8.360 nan 0.000 0.413 299 Q N 2.426 122.303 119.800 0.129 0.000 2.315 299 Q HA 0.330 4.670 4.340 -0.000 0.000 0.273 299 Q C -1.949 174.127 176.000 0.126 0.000 1.053 299 Q CA -0.558 55.320 55.803 0.125 0.000 0.817 299 Q CB 1.960 30.785 28.738 0.144 0.000 1.326 299 Q HN 0.577 nan 8.270 nan 0.000 0.423 300 E N 4.278 124.537 120.200 0.097 0.000 2.218 300 E HA 0.646 4.995 4.350 -0.000 0.000 0.263 300 E C -0.990 175.657 176.600 0.079 0.000 0.879 300 E CA -0.626 55.824 56.400 0.082 0.000 0.762 300 E CB 0.871 30.606 29.700 0.059 0.000 1.166 300 E HN 0.667 nan 8.360 nan 0.000 0.415 301 I N 0.387 121.022 120.570 0.107 0.000 2.828 301 I HA 0.516 4.686 4.170 -0.000 0.000 0.302 301 I C -0.677 175.476 176.117 0.059 0.000 1.101 301 I CA -1.238 60.107 61.300 0.075 0.000 1.031 301 I CB 2.003 40.055 38.000 0.087 0.000 1.231 301 I HN 0.342 nan 8.210 nan 0.000 0.427 302 D N 3.832 124.236 120.400 0.007 0.000 2.383 302 D HA 0.099 4.739 4.640 -0.000 0.000 0.245 302 D C 0.701 176.991 176.300 -0.017 0.000 1.263 302 D CA -0.178 53.813 54.000 -0.015 0.000 0.936 302 D CB 0.892 41.657 40.800 -0.059 0.000 1.053 302 D HN 0.631 nan 8.370 nan 0.000 0.507 303 L N 4.066 125.310 121.223 0.035 0.000 2.551 303 L HA -0.088 4.252 4.340 -0.000 0.000 0.230 303 L C 1.997 178.880 176.870 0.021 0.000 1.163 303 L CA 1.415 56.280 54.840 0.043 0.000 0.826 303 L CB -0.419 41.707 42.059 0.112 0.000 0.943 303 L HN 0.441 nan 8.230 nan 0.000 0.452 304 K N -0.515 119.839 120.400 -0.077 0.000 2.021 304 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 304 K C 1.832 178.242 176.600 -0.318 0.000 1.047 304 K CA 1.615 57.698 56.287 -0.340 0.000 0.943 304 K CB -0.181 31.953 32.500 -0.611 0.000 0.725 304 K HN 0.384 nan 8.250 nan 0.000 0.439 305 D N 0.097 120.362 120.400 -0.225 0.000 2.123 305 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 305 D C 1.813 178.041 176.300 -0.120 0.000 0.992 305 D CA 1.679 55.578 54.000 -0.168 0.000 0.833 305 D CB 0.152 40.873 40.800 -0.130 0.000 0.954 305 D HN 0.078 nan 8.370 nan 0.000 0.455 306 V N 0.603 120.451 119.914 -0.110 0.000 2.219 306 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 306 V C 2.706 178.761 176.094 -0.065 0.000 1.053 306 V CA 1.744 63.977 62.300 -0.112 0.000 1.009 306 V CB -0.805 30.926 31.823 -0.153 0.000 0.636 306 V HN 0.350 nan 8.190 nan 0.000 0.445 307 L N -0.655 120.561 121.223 -0.011 0.000 2.079 307 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 307 L C 2.663 179.582 176.870 0.083 0.000 1.081 307 L CA 1.743 56.624 54.840 0.069 0.000 0.752 307 L CB -0.656 41.527 42.059 0.207 0.000 0.896 307 L HN 0.332 nan 8.230 nan 0.000 0.433 308 K N -0.023 120.403 120.400 0.043 0.000 2.032 308 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 308 K C 2.126 178.734 176.600 0.014 0.000 1.048 308 K CA 1.490 57.796 56.287 0.033 0.000 0.927 308 K CB -0.242 32.221 32.500 -0.062 0.000 0.712 308 K HN 0.300 nan 8.250 nan 0.000 0.441 309 A N 0.956 123.765 122.820 -0.018 0.000 2.119 309 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 309 A C 1.826 179.405 177.584 -0.008 0.000 1.153 309 A CA 0.880 52.905 52.037 -0.020 0.000 0.692 309 A CB -0.344 18.631 19.000 -0.041 0.000 0.799 309 A HN 0.165 nan 8.150 nan 0.000 0.458 310 L N -1.573 119.649 121.223 -0.001 0.000 2.554 310 L HA 0.176 4.516 4.340 -0.000 0.000 0.226 310 L C 1.480 178.367 176.870 0.028 0.000 1.137 310 L CA 0.700 55.543 54.840 0.005 0.000 0.863 310 L CB -0.281 41.776 42.059 -0.003 0.000 0.985 310 L HN 0.576 nan 8.230 nan 0.000 0.451 311 G N 1.117 109.942 108.800 0.042 0.000 2.145 311 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.176 311 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.176 311 G C -0.072 174.873 174.900 0.074 0.000 1.013 311 G CA -0.590 44.545 45.100 0.059 0.000 0.689 311 G HN 0.221 nan 8.290 nan 0.000 0.506 312 I N 2.194 122.818 120.570 0.090 0.000 2.428 312 I HA 0.332 4.502 4.170 -0.000 0.000 0.279 312 I C 1.293 177.531 176.117 0.201 0.000 1.040 312 I CA 0.183 61.552 61.300 0.114 0.000 1.171 312 I CB 1.287 39.351 38.000 0.106 0.000 1.312 312 I HN 0.269 nan 8.210 nan 0.000 0.470 313 T N -0.663 113.990 114.554 0.165 0.000 2.989 313 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 313 T C 1.263 176.074 174.700 0.186 0.000 0.981 313 T CA -0.104 62.137 62.100 0.234 0.000 0.980 313 T CB 0.203 69.150 68.868 0.131 0.000 1.133 313 T HN 0.358 nan 8.240 nan 0.000 0.489 314 E N 1.593 121.840 120.200 0.077 0.000 2.070 314 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 314 E C 1.895 178.490 176.600 -0.009 0.000 1.004 314 E CA 1.856 58.273 56.400 0.029 0.000 0.805 314 E CB -0.476 29.227 29.700 0.006 0.000 0.744 314 E HN 0.751 nan 8.360 nan 0.000 0.451 315 I N -2.097 118.401 120.570 -0.120 0.000 3.083 315 I HA -0.130 4.040 4.170 -0.000 0.000 0.273 315 I C 1.275 177.236 176.117 -0.260 0.000 1.297 315 I CA 1.215 62.364 61.300 -0.252 0.000 1.452 315 I CB -0.312 37.432 38.000 -0.427 0.000 1.078 315 I HN -0.087 nan 8.210 nan 0.000 0.484 316 F N 0.834 120.851 119.950 0.111 0.000 2.678 316 F HA 0.396 4.923 4.527 -0.000 0.000 0.305 316 F C 0.893 176.813 175.800 0.200 0.000 1.090 316 F CA -0.365 57.742 58.000 0.177 0.000 1.272 316 F CB 0.138 39.196 39.000 0.096 0.000 1.060 316 F HN -0.093 nan 8.300 nan 0.000 0.576 317 I N -0.125 120.555 120.570 0.182 0.000 2.707 317 I HA 0.216 4.386 4.170 -0.000 0.000 0.309 317 I C 1.465 177.369 176.117 -0.354 0.000 1.001 317 I CA -1.037 60.224 61.300 -0.065 0.000 1.129 317 I CB 1.394 39.373 38.000 -0.035 0.000 1.308 317 I HN -0.141 nan 8.210 nan 0.000 0.466 318 K N 2.021 122.061 120.400 -0.601 0.000 2.059 318 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 318 K C 0.478 176.889 176.600 -0.315 0.000 1.050 318 K CA 1.680 57.548 56.287 -0.697 0.000 0.927 318 K CB -0.272 31.952 32.500 -0.459 0.000 0.714 318 K HN 0.716 nan 8.250 nan 0.000 0.447 319 D N 0.101 120.390 120.400 -0.184 0.000 2.870 319 D HA 0.141 4.781 4.640 -0.000 0.000 0.241 319 D C -0.151 176.111 176.300 -0.064 0.000 1.234 319 D CA -0.201 53.739 54.000 -0.100 0.000 0.844 319 D CB -0.498 40.258 40.800 -0.073 0.000 1.051 319 D HN -0.002 nan 8.370 nan 0.000 0.469 320 A N 0.882 123.670 122.820 -0.054 0.000 2.445 320 A HA 0.174 4.494 4.320 -0.000 0.000 0.242 320 A C 0.563 178.134 177.584 -0.021 0.000 1.075 320 A CA -0.530 51.496 52.037 -0.019 0.000 0.777 320 A CB 0.231 19.243 19.000 0.021 0.000 1.013 320 A HN 0.266 nan 8.150 nan 0.000 0.493 321 N N 2.202 120.890 118.700 -0.020 0.000 3.105 321 N HA 0.235 4.975 4.740 -0.000 0.000 0.256 321 N C -0.872 174.626 175.510 -0.020 0.000 1.174 321 N CA -0.015 53.025 53.050 -0.016 0.000 1.030 321 N CB -0.245 38.237 38.487 -0.009 0.000 1.305 321 N HN 0.566 nan 8.380 nan 0.000 0.509 322 L N 2.297 123.499 121.223 -0.034 0.000 2.923 322 L HA 0.146 4.486 4.340 -0.000 0.000 0.231 322 L C 1.837 178.674 176.870 -0.054 0.000 1.300 322 L CA -0.268 54.538 54.840 -0.057 0.000 1.184 322 L CB -0.238 41.761 42.059 -0.100 0.000 1.511 322 L HN 0.335 nan 8.230 nan 0.000 0.448 323 T N -2.494 112.048 114.554 -0.019 0.000 2.668 323 T HA -0.258 4.091 4.350 -0.000 0.000 0.265 323 T C 1.492 176.186 174.700 -0.009 0.000 1.041 323 T CA 1.883 63.980 62.100 -0.006 0.000 1.160 323 T CB -0.171 68.705 68.868 0.013 0.000 0.857 323 T HN 0.640 nan 8.240 nan 0.000 0.455 324 G N 0.958 109.747 108.800 -0.018 0.000 4.205 324 G HA2 0.083 4.043 3.960 -0.000 0.000 0.200 324 G HA3 0.083 4.043 3.960 -0.000 0.000 0.200 324 G C 0.781 175.639 174.900 -0.070 0.000 1.190 324 G CA 0.291 45.389 45.100 -0.003 0.000 0.861 324 G HN 0.967 nan 8.290 nan 0.000 0.326 325 L N 0.212 121.252 121.223 -0.306 0.000 2.803 325 L HA 0.747 5.087 4.340 -0.000 0.000 0.246 325 L C 0.434 177.139 176.870 -0.275 0.000 1.100 325 L CA 1.137 55.558 54.840 -0.698 0.000 0.919 325 L CB 0.878 42.025 42.059 -1.520 0.000 1.285 325 L HN 0.822 nan 8.230 nan 0.000 0.522 326 S N -2.095 113.525 115.700 -0.134 0.000 2.570 326 S HA 0.459 4.929 4.470 -0.000 0.000 0.270 326 S C -0.475 174.146 174.600 0.034 0.000 1.149 326 S CA -0.459 57.741 58.200 -0.000 0.000 0.837 326 S CB 1.298 64.532 63.200 0.057 0.000 1.124 326 S HN 0.017 nan 8.310 nan 0.000 0.465 327 D N 1.265 121.707 120.400 0.071 0.000 2.363 327 D HA 0.108 4.748 4.640 -0.000 0.000 0.226 327 D C 0.346 176.685 176.300 0.065 0.000 1.020 327 D CA 0.503 54.538 54.000 0.058 0.000 0.892 327 D CB -0.076 40.759 40.800 0.058 0.000 0.900 327 D HN 0.548 nan 8.370 nan 0.000 0.531 328 N N 1.239 120.003 118.700 0.106 0.000 2.530 328 N HA -0.047 4.692 4.740 -0.000 0.000 0.273 328 N C 1.152 176.722 175.510 0.099 0.000 1.173 328 N CA -0.174 52.953 53.050 0.127 0.000 0.967 328 N CB 1.055 39.712 38.487 0.284 0.000 1.109 328 N HN -0.311 nan 8.380 nan 0.000 0.453 329 K N 1.665 122.102 120.400 0.061 0.000 2.059 329 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 329 K C 0.319 176.922 176.600 0.006 0.000 1.050 329 K CA 1.631 57.932 56.287 0.024 0.000 0.927 329 K CB 0.109 32.614 32.500 0.007 0.000 0.714 329 K HN 0.756 nan 8.250 nan 0.000 0.447 330 E N -2.315 117.882 120.200 -0.006 0.000 1.224 330 E HA 0.039 4.388 4.350 -0.000 0.000 0.198 330 E C -0.450 176.070 176.600 -0.134 0.000 0.771 330 E CA 0.061 56.442 56.400 -0.032 0.000 0.915 330 E CB -0.143 29.575 29.700 0.030 0.000 4.495 330 E HN 0.094 nan 8.360 nan 0.000 0.561 331 I N 2.004 122.514 120.570 -0.100 0.000 2.498 331 I HA 0.507 4.677 4.170 -0.000 0.000 0.301 331 I C 0.103 176.266 176.117 0.078 0.000 0.984 331 I CA -0.783 60.384 61.300 -0.222 0.000 1.204 331 I CB 1.008 38.811 38.000 -0.328 0.000 1.362 331 I HN -0.040 nan 8.210 nan 0.000 0.471 332 F N 3.817 123.646 119.950 -0.201 0.000 2.741 332 F HA 0.531 5.058 4.527 -0.000 0.000 0.313 332 F C -1.765 173.983 175.800 -0.087 0.000 1.153 332 F CA -1.320 56.608 58.000 -0.120 0.000 0.931 332 F CB 1.034 40.000 39.000 -0.057 0.000 1.335 332 F HN 0.121 nan 8.300 nan 0.000 0.460 333 L N 2.139 123.288 121.223 -0.124 0.000 2.313 333 L HA 0.399 4.739 4.340 -0.000 0.000 0.282 333 L C 0.841 177.678 176.870 -0.054 0.000 1.092 333 L CA 0.700 55.426 54.840 -0.190 0.000 0.831 333 L CB 1.161 43.003 42.059 -0.360 0.000 1.159 333 L HN 0.874 nan 8.230 nan 0.000 0.442 334 S N 3.552 119.146 115.700 -0.178 0.000 2.599 334 S HA 0.318 4.788 4.470 -0.000 0.000 0.236 334 S C 0.426 175.017 174.600 -0.016 0.000 1.077 334 S CA 0.074 58.184 58.200 -0.149 0.000 0.906 334 S CB 0.270 63.238 63.200 -0.386 0.000 0.804 334 S HN 0.479 nan 8.310 nan 0.000 0.497 335 K N 1.766 122.170 120.400 0.007 0.000 2.507 335 K HA 0.669 4.988 4.320 -0.000 0.000 0.252 335 K C -1.533 175.146 176.600 0.131 0.000 0.943 335 K CA -0.259 56.059 56.287 0.051 0.000 0.808 335 K CB 1.576 34.081 32.500 0.008 0.000 1.142 335 K HN 0.227 nan 8.250 nan 0.000 0.426 336 A N 4.749 127.663 122.820 0.156 0.000 2.310 336 A HA 0.693 5.013 4.320 -0.000 0.000 0.304 336 A C -0.595 177.067 177.584 0.130 0.000 1.231 336 A CA -0.664 51.477 52.037 0.173 0.000 0.799 336 A CB 0.030 19.179 19.000 0.248 0.000 1.162 336 A HN 0.614 nan 8.150 nan 0.000 0.486 337 I N 1.803 122.459 120.570 0.144 0.000 2.404 337 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 337 I C -0.223 176.018 176.117 0.208 0.000 0.992 337 I CA -0.414 60.967 61.300 0.135 0.000 1.149 337 I CB 1.942 40.004 38.000 0.104 0.000 1.315 337 I HN 0.778 nan 8.210 nan 0.000 0.446 338 H N 5.347 124.476 119.070 0.099 0.000 2.589 338 H HA 0.620 5.176 4.556 -0.000 0.000 0.351 338 H C -1.166 174.245 175.328 0.137 0.000 1.074 338 H CA -0.887 55.237 56.048 0.127 0.000 1.203 338 H CB 1.521 31.357 29.762 0.124 0.000 1.558 338 H HN 0.592 nan 8.280 nan 0.000 0.522 339 K N 3.974 124.156 120.400 -0.363 0.000 2.541 339 K HA 0.526 4.846 4.320 -0.000 0.000 0.250 339 K C -1.423 175.048 176.600 -0.215 0.000 0.950 339 K CA -0.635 55.542 56.287 -0.183 0.000 0.805 339 K CB 1.550 34.048 32.500 -0.004 0.000 1.166 339 K HN 0.527 nan 8.250 nan 0.000 0.430 340 S N 3.156 118.841 115.700 -0.025 0.000 2.608 340 S HA 0.556 5.026 4.470 -0.000 0.000 0.291 340 S C -1.456 173.283 174.600 0.232 0.000 1.146 340 S CA -0.589 57.721 58.200 0.183 0.000 1.043 340 S CB 0.607 64.033 63.200 0.376 0.000 1.037 340 S HN 0.547 nan 8.310 nan 0.000 0.520 341 F N 3.116 123.078 119.950 0.020 0.000 2.828 341 F HA 0.509 5.036 4.527 -0.000 0.000 0.355 341 F C -1.408 174.177 175.800 -0.358 0.000 1.200 341 F CA -0.836 57.109 58.000 -0.091 0.000 1.062 341 F CB 0.662 39.685 39.000 0.038 0.000 1.351 341 F HN 0.397 nan 8.300 nan 0.000 0.504 342 L N 5.612 126.358 121.223 -0.795 0.000 2.295 342 L HA 0.559 4.898 4.340 -0.000 0.000 0.285 342 L C -0.762 175.523 176.870 -0.974 0.000 1.035 342 L CA -0.055 54.292 54.840 -0.822 0.000 0.806 342 L CB 1.430 43.095 42.059 -0.657 0.000 1.214 342 L HN 0.698 nan 8.230 nan 0.000 0.426 343 E N 3.767 123.503 120.200 -0.773 0.000 2.248 343 E HA 0.682 5.032 4.350 -0.000 0.000 0.267 343 E C -1.966 174.331 176.600 -0.505 0.000 0.877 343 E CA -0.745 55.280 56.400 -0.626 0.000 0.759 343 E CB 2.008 31.514 29.700 -0.323 0.000 1.182 343 E HN 0.495 nan 8.360 nan 0.000 0.418 344 V N 4.428 124.017 119.914 -0.543 0.000 2.760 344 V HA 0.492 4.612 4.120 -0.000 0.000 0.309 344 V C -0.559 175.459 176.094 -0.128 0.000 1.077 344 V CA -0.627 61.485 62.300 -0.313 0.000 0.910 344 V CB 1.807 33.497 31.823 -0.222 0.000 1.008 344 V HN 0.921 nan 8.190 nan 0.000 0.424 345 N N 2.544 121.227 118.700 -0.028 0.000 3.526 345 N HA 0.300 5.040 4.740 -0.000 0.000 0.328 345 N C 0.227 175.846 175.510 0.183 0.000 1.601 345 N CA -0.651 52.427 53.050 0.046 0.000 0.834 345 N CB 0.880 39.370 38.487 0.006 0.000 1.983 345 N HN 0.228 nan 8.380 nan 0.000 0.579 346 E N -0.007 120.296 120.200 0.172 0.000 2.347 346 E HA 0.099 4.449 4.350 -0.000 0.000 0.196 346 E C -0.214 176.614 176.600 0.380 0.000 1.008 346 E CA 0.483 57.071 56.400 0.315 0.000 0.852 346 E CB -0.124 29.708 29.700 0.221 0.000 0.783 346 E HN 0.518 nan 8.360 nan 0.000 0.505 363 M N 1.886 121.419 119.600 -0.112 0.000 7.826 363 M HA -0.182 4.298 4.480 -0.000 0.000 0.370 363 M C -0.040 176.125 176.300 -0.226 0.000 0.789 363 M CA 2.807 58.006 55.300 -0.167 0.000 1.031 363 M CB -0.939 31.533 32.600 -0.214 0.000 1.150 363 M HN 0.726 nan 8.290 nan 0.000 1.118 364 A N -1.047 121.521 122.820 -0.419 0.000 2.281 364 A HA 0.654 4.974 4.320 -0.000 0.000 0.329 364 A C 0.191 177.468 177.584 -0.513 0.000 1.122 364 A CA -0.353 51.411 52.037 -0.454 0.000 0.850 364 A CB 0.182 18.871 19.000 -0.518 0.000 1.207 364 A HN 1.859 nan 8.150 nan 0.000 0.495 365 V N -1.228 118.585 119.914 -0.169 0.000 3.859 365 V HA -0.323 3.797 4.120 -0.000 0.000 0.548 365 V C 1.442 177.451 176.094 -0.142 0.000 0.687 365 V CA 0.695 62.947 62.300 -0.079 0.000 2.116 365 V CB -2.084 29.688 31.823 -0.085 0.000 2.502 365 V HN 2.048 nan 8.190 nan 0.000 0.523 366 L N -2.915 118.278 121.223 -0.049 0.000 3.363 366 L HA -0.297 4.043 4.340 -0.000 0.000 0.346 366 L C 1.328 178.232 176.870 0.058 0.000 3.762 366 L CA 2.021 56.835 54.840 -0.044 0.000 1.796 366 L CB -1.650 40.333 42.059 -0.127 0.000 3.000 366 L HN 1.113 nan 8.230 nan 0.000 0.779 367 Y N 1.967 122.229 120.300 -0.063 0.000 2.697 367 Y HA -0.200 4.350 4.550 -0.000 0.000 0.398 367 Y C -1.991 173.861 175.900 -0.080 0.000 1.396 367 Y CA -0.018 58.032 58.100 -0.083 0.000 1.436 367 Y CB -0.881 37.539 38.460 -0.066 0.000 1.496 367 Y HN 0.311 nan 8.280 nan 0.000 0.413 368 P HA 0.360 nan 4.420 nan 0.000 0.305 368 P C -1.971 175.201 177.300 -0.213 0.000 1.255 368 P CA -1.062 62.006 63.100 -0.055 0.000 1.219 368 P CB 3.141 34.802 31.700 -0.064 0.000 1.825 369 Q N -0.787 118.899 119.800 -0.191 0.000 2.638 369 Q HA 0.431 4.771 4.340 -0.000 0.000 0.227 369 Q C -2.107 173.876 176.000 -0.029 0.000 0.842 369 Q CA -0.749 55.015 55.803 -0.064 0.000 1.095 369 Q CB 0.125 28.884 28.738 0.036 0.000 1.595 369 Q HN 0.029 nan 8.270 nan 0.000 0.511 370 V N 4.807 124.702 119.914 -0.032 0.000 2.311 370 V HA 0.447 4.567 4.120 -0.000 0.000 0.275 370 V C -0.088 176.000 176.094 -0.010 0.000 1.022 370 V CA -0.358 61.935 62.300 -0.011 0.000 0.830 370 V CB 1.082 32.882 31.823 -0.039 0.000 1.012 370 V HN 0.792 nan 8.190 nan 0.000 0.452 371 I N 5.378 125.923 120.570 -0.041 0.000 2.395 371 I HA 0.199 4.369 4.170 -0.000 0.000 0.282 371 I C 0.211 176.252 176.117 -0.126 0.000 1.107 371 I CA -0.434 60.799 61.300 -0.112 0.000 1.210 371 I CB 1.299 39.130 38.000 -0.282 0.000 1.456 371 I HN 0.331 nan 8.210 nan 0.000 0.504 372 V N 4.810 124.638 119.914 -0.144 0.000 2.220 372 V HA -0.038 4.082 4.120 -0.000 0.000 0.236 372 V C 0.612 176.635 176.094 -0.118 0.000 1.314 372 V CA 0.302 62.456 62.300 -0.243 0.000 1.349 372 V CB -0.953 30.591 31.823 -0.465 0.000 1.428 372 V HN 0.750 nan 8.190 nan 0.000 0.495 373 D N 0.793 121.105 120.400 -0.147 0.000 2.535 373 D HA 0.110 4.750 4.640 -0.000 0.000 0.229 373 D C 0.391 176.241 176.300 -0.751 0.000 1.238 373 D CA -0.209 53.672 54.000 -0.198 0.000 0.824 373 D CB 0.216 40.943 40.800 -0.121 0.000 1.045 373 D HN 0.635 nan 8.370 nan 0.000 0.500 374 H N -2.895 115.739 119.070 -0.727 0.000 2.990 374 H HA 0.532 5.088 4.556 -0.000 0.000 0.343 374 H C -3.247 171.994 175.328 -0.144 0.000 1.270 374 H CA -2.241 53.261 56.048 -0.910 0.000 1.118 374 H CB 0.048 29.545 29.762 -0.442 0.000 1.861 374 H HN -0.343 nan 8.280 nan 0.000 0.544 375 P HA -0.042 nan 4.420 nan 0.000 0.261 375 P C -0.670 176.686 177.300 0.094 0.000 1.165 375 P CA 0.870 64.076 63.100 0.176 0.000 0.759 375 P CB -0.131 31.649 31.700 0.133 0.000 0.772 376 F N 2.159 122.144 119.950 0.057 0.000 2.679 376 F HA 0.792 5.319 4.527 -0.000 0.000 0.341 376 F C -1.079 174.869 175.800 0.247 0.000 1.095 376 F CA -1.597 56.441 58.000 0.064 0.000 1.004 376 F CB 1.016 39.999 39.000 -0.028 0.000 1.388 376 F HN 0.167 nan 8.300 nan 0.000 0.505 377 F N 1.796 121.940 119.950 0.324 0.000 2.561 377 F HA 0.801 5.327 4.527 -0.000 0.000 0.321 377 F C -1.517 174.517 175.800 0.389 0.000 1.065 377 F CA -1.426 56.695 58.000 0.201 0.000 0.934 377 F CB 1.916 40.929 39.000 0.023 0.000 1.215 377 F HN 0.619 nan 8.300 nan 0.000 0.471 378 F N 2.825 122.447 119.950 -0.547 0.000 2.741 378 F HA 0.814 5.341 4.527 -0.000 0.000 0.313 378 F C -2.507 173.071 175.800 -0.370 0.000 1.153 378 F CA -1.550 56.343 58.000 -0.178 0.000 0.931 378 F CB 1.440 40.513 39.000 0.121 0.000 1.335 378 F HN 0.417 nan 8.300 nan 0.000 0.460 379 L N 2.613 123.899 121.223 0.105 0.000 2.455 379 L HA 0.545 4.885 4.340 -0.000 0.000 0.264 379 L C -1.103 175.877 176.870 0.183 0.000 0.968 379 L CA -0.734 54.120 54.840 0.024 0.000 0.827 379 L CB 2.441 44.542 42.059 0.071 0.000 1.317 379 L HN 0.636 nan 8.230 nan 0.000 0.407 380 I N 3.684 124.333 120.570 0.131 0.000 2.297 380 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 380 I C -0.108 176.004 176.117 -0.008 0.000 1.033 380 I CA -0.346 60.998 61.300 0.075 0.000 1.253 380 I CB 0.993 38.944 38.000 -0.082 0.000 1.396 380 I HN 0.709 nan 8.210 nan 0.000 0.476 381 R N 4.419 124.942 120.500 0.038 0.000 2.803 381 R HA 0.452 4.791 4.340 -0.000 0.000 0.276 381 R C -0.558 175.757 176.300 0.025 0.000 0.978 381 R CA -0.924 55.181 56.100 0.010 0.000 0.939 381 R CB 1.387 31.715 30.300 0.046 0.000 1.179 381 R HN 0.363 nan 8.270 nan 0.000 0.472 382 N N 1.451 120.153 118.700 0.004 0.000 2.442 382 N HA 0.060 4.800 4.740 -0.000 0.000 0.265 382 N C 0.246 175.789 175.510 0.055 0.000 1.138 382 N CA -0.020 53.052 53.050 0.037 0.000 0.956 382 N CB 0.960 39.464 38.487 0.029 0.000 1.067 382 N HN 0.621 nan 8.380 nan 0.000 0.474 383 R N 2.352 122.898 120.500 0.077 0.000 2.189 383 R HA -0.002 4.338 4.340 -0.000 0.000 0.223 383 R C 1.511 177.837 176.300 0.044 0.000 1.092 383 R CA 0.866 57.001 56.100 0.057 0.000 0.989 383 R CB 0.333 30.677 30.300 0.073 0.000 0.876 383 R HN 0.507 nan 8.270 nan 0.000 0.457 384 R N -0.316 120.218 120.500 0.056 0.000 2.039 384 R HA -0.011 4.329 4.340 -0.000 0.000 0.218 384 R C 2.436 178.762 176.300 0.044 0.000 1.220 384 R CA 1.890 58.019 56.100 0.048 0.000 0.993 384 R CB -0.776 29.556 30.300 0.054 0.000 0.881 384 R HN 0.267 nan 8.270 nan 0.000 0.450 385 T N -2.375 112.207 114.554 0.047 0.000 2.995 385 T HA 0.028 4.377 4.350 -0.000 0.000 0.269 385 T C 1.484 176.219 174.700 0.059 0.000 1.091 385 T CA 1.293 63.423 62.100 0.050 0.000 1.128 385 T CB -0.006 68.891 68.868 0.048 0.000 0.891 385 T HN 0.519 nan 8.240 nan 0.000 0.492 386 G N 0.891 109.719 108.800 0.046 0.000 2.179 386 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 386 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 386 G C 0.265 175.180 174.900 0.024 0.000 0.977 386 G CA 0.279 45.402 45.100 0.039 0.000 0.641 386 G HN 0.749 nan 8.290 nan 0.000 0.533 387 T N 2.498 117.064 114.554 0.019 0.000 2.871 387 T HA 0.365 4.715 4.350 -0.000 0.000 0.296 387 T C 0.885 175.517 174.700 -0.114 0.000 0.998 387 T CA 0.183 62.252 62.100 -0.052 0.000 1.162 387 T CB 0.743 69.561 68.868 -0.085 0.000 0.947 387 T HN 0.223 nan 8.240 nan 0.000 0.536 388 I N 5.258 125.740 120.570 -0.147 0.000 2.379 388 I HA 0.094 4.264 4.170 -0.000 0.000 0.290 388 I C 0.989 176.927 176.117 -0.298 0.000 1.063 388 I CA -0.435 60.762 61.300 -0.172 0.000 1.351 388 I CB 0.621 38.534 38.000 -0.145 0.000 1.410 388 I HN 0.572 nan 8.210 nan 0.000 0.505 389 L N 7.057 128.096 121.223 -0.308 0.000 2.127 389 L HA 0.163 4.503 4.340 -0.000 0.000 0.203 389 L C 0.153 176.523 176.870 -0.833 0.000 1.080 389 L CA 1.529 56.063 54.840 -0.510 0.000 0.768 389 L CB -0.226 41.590 42.059 -0.404 0.000 0.924 389 L HN 0.388 nan 8.230 nan 0.000 0.444 390 F N -1.386 118.354 119.950 -0.349 0.000 2.631 390 F HA 0.587 5.113 4.527 -0.000 0.000 0.308 390 F C -0.229 175.281 175.800 -0.483 0.000 1.097 390 F CA -1.024 56.736 58.000 -0.400 0.000 0.952 390 F CB 1.670 40.517 39.000 -0.255 0.000 1.307 390 F HN -0.246 nan 8.300 nan 0.000 0.450 391 M N 1.185 120.434 119.600 -0.584 0.000 2.421 391 M HA 0.970 5.450 4.480 -0.000 0.000 0.287 391 M C -1.010 174.852 176.300 -0.730 0.000 1.183 391 M CA -0.313 54.564 55.300 -0.704 0.000 0.916 391 M CB 2.598 34.877 32.600 -0.536 0.000 1.701 391 M HN 0.765 nan 8.290 nan 0.000 0.470 392 G N 1.854 109.947 108.800 -1.177 0.000 2.428 392 G HA2 0.714 4.674 3.960 -0.000 0.000 0.305 392 G HA3 0.714 4.674 3.960 -0.000 0.000 0.305 392 G C -2.188 172.201 174.900 -0.852 0.000 1.260 392 G CA -1.012 43.711 45.100 -0.628 0.000 0.853 392 G HN 1.116 nan 8.290 nan 0.000 0.480 393 R N -1.619 118.782 120.500 -0.166 0.000 2.808 393 R HA 0.795 5.135 4.340 -0.000 0.000 0.272 393 R C -1.804 174.531 176.300 0.058 0.000 0.995 393 R CA -0.862 55.243 56.100 0.008 0.000 0.917 393 R CB 2.078 32.474 30.300 0.160 0.000 1.217 393 R HN 0.441 nan 8.270 nan 0.000 0.471 394 V N 3.020 122.774 119.914 -0.268 0.000 2.378 394 V HA 0.253 4.373 4.120 -0.000 0.000 0.288 394 V C 0.370 176.329 176.094 -0.225 0.000 1.016 394 V CA -0.688 61.418 62.300 -0.323 0.000 0.840 394 V CB 1.526 32.917 31.823 -0.720 0.000 0.994 394 V HN 0.848 nan 8.190 nan 0.000 0.431 395 M N 2.289 121.836 119.600 -0.089 0.000 2.571 395 M HA 0.299 4.778 4.480 -0.000 0.000 0.259 395 M C 0.058 176.119 176.300 -0.398 0.000 1.205 395 M CA 0.749 55.966 55.300 -0.139 0.000 1.138 395 M CB -0.091 32.466 32.600 -0.071 0.000 1.329 395 M HN 0.686 nan 8.290 nan 0.000 0.503 396 H N 1.082 120.100 119.070 -0.087 0.000 2.854 396 H HA 0.275 4.831 4.556 -0.000 0.000 0.275 396 H C -1.877 173.335 175.328 -0.193 0.000 1.198 396 H CA -1.098 54.870 56.048 -0.133 0.000 1.489 396 H CB 0.912 30.642 29.762 -0.054 0.000 1.519 396 H HN -0.024 nan 8.280 nan 0.000 0.503 397 P HA -0.043 nan 4.420 nan 0.000 0.255 397 P C 0.032 177.256 177.300 -0.127 0.000 1.248 397 P CA 0.192 63.114 63.100 -0.297 0.000 0.807 397 P CB 0.669 31.924 31.700 -0.742 0.000 1.150 398 E N 1.005 121.146 120.200 -0.098 0.000 2.391 398 E HA 0.121 4.471 4.350 -0.000 0.000 0.255 398 E C 0.173 176.784 176.600 0.019 0.000 1.187 398 E CA -0.114 56.272 56.400 -0.024 0.000 0.941 398 E CB -0.264 29.430 29.700 -0.009 0.000 1.010 398 E HN 0.009 nan 8.360 nan 0.000 0.458 399 T N 0.000 114.572 114.554 0.030 0.000 3.816 399 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 399 T CA 0.000 62.124 62.100 0.040 0.000 1.349 399 T CB 0.000 68.894 68.868 0.043 0.000 0.612 399 T HN 0.000 nan 8.240 nan 0.000 0.658