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 2r4r_1_A DATA FIRST_RESID 37 DATA SEQUENCE GIVMSLIVLA IVFGNVLVIT AIAXFERLQT VTNYFITSLA CADLVMGLAV DATA SEQUENCE VPFGXXXXXX XXXXXXXXXX XFWTSIDVLC VTASIETLCV IAVDRYFAIT DATA SEQUENCE SPFKYQSLLT KNKARVIILM VWIVSGLTXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXSSIV SFYVPLVIMV FVYSRVFQEA KRQLQKIDKS DATA SEQUENCE EGRFHVXXXX XXXXXXXXXX XXXXXXXFCL KEHKALKTLG IIMGTFTLCW DATA SEQUENCE LPFFIXXXXX XXXXXXXXXX XXXXLNWIGY VNSGFNPLIY CRSPDFRIAF DATA SEQUENCE QELLCLRRSS LK 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G C 0.000 174.905 174.900 0.009 0.000 0.946 37 G CA 0.000 45.106 45.100 0.011 0.000 0.502 38 I N 1.207 121.781 120.570 0.006 0.000 3.010 38 I HA 0.207 4.377 4.170 -0.000 0.000 0.271 38 I C 2.369 178.487 176.117 0.002 0.000 1.293 38 I CA 1.781 63.083 61.300 0.004 0.000 1.452 38 I CB -0.610 37.392 38.000 0.003 0.000 1.082 38 I HN 0.291 nan 8.210 nan 0.000 0.484 39 V N 0.977 120.893 119.914 0.003 0.000 2.599 39 V HA -0.005 4.115 4.120 -0.000 0.000 0.245 39 V C 2.802 178.898 176.094 0.004 0.000 1.046 39 V CA 2.381 64.682 62.300 0.002 0.000 1.065 39 V CB -0.494 31.330 31.823 0.002 0.000 0.703 39 V HN 0.374 nan 8.190 nan 0.000 0.464 40 M N -1.032 118.572 119.600 0.007 0.000 2.619 40 M HA 0.055 4.535 4.480 -0.000 0.000 0.251 40 M C 2.237 178.543 176.300 0.010 0.000 1.106 40 M CA 1.822 57.129 55.300 0.011 0.000 1.086 40 M CB -1.460 31.151 32.600 0.018 0.000 1.465 40 M HN 0.543 nan 8.290 nan 0.000 0.506 41 S N 1.112 116.814 115.700 0.005 0.000 2.440 41 S HA -0.008 4.462 4.470 -0.000 0.000 0.238 41 S C 2.133 176.731 174.600 -0.005 0.000 1.010 41 S CA 1.732 59.931 58.200 -0.001 0.000 0.972 41 S CB -1.040 62.157 63.200 -0.004 0.000 0.774 41 S HN 1.166 nan 8.310 nan 0.000 0.501 42 L N 0.374 121.595 121.223 -0.002 0.000 2.610 42 L HA 0.382 4.722 4.340 -0.000 0.000 0.232 42 L C 1.814 178.684 176.870 -0.001 0.000 1.149 42 L CA 0.990 55.828 54.840 -0.004 0.000 0.872 42 L CB -1.248 40.809 42.059 -0.004 0.000 0.992 42 L HN 0.438 nan 8.230 nan 0.000 0.447 43 I N -1.342 119.231 120.570 0.005 0.000 3.578 43 I HA -0.065 4.105 4.170 -0.000 0.000 0.295 43 I C 2.079 178.200 176.117 0.007 0.000 1.280 43 I CA 0.449 61.757 61.300 0.013 0.000 1.347 43 I CB 0.325 38.341 38.000 0.027 0.000 1.051 43 I HN 0.283 nan 8.210 nan 0.000 0.460 44 V N 0.838 120.748 119.914 -0.007 0.000 2.575 44 V HA -0.107 4.013 4.120 -0.000 0.000 0.242 44 V C 2.783 178.864 176.094 -0.022 0.000 1.045 44 V CA 1.348 63.635 62.300 -0.022 0.000 1.065 44 V CB -0.514 31.287 31.823 -0.036 0.000 0.717 44 V HN 0.416 nan 8.190 nan 0.000 0.467 45 L N -0.066 121.145 121.223 -0.020 0.000 2.353 45 L HA 0.173 4.513 4.340 -0.000 0.000 0.220 45 L C 2.490 179.351 176.870 -0.016 0.000 1.133 45 L CA 2.421 57.249 54.840 -0.020 0.000 0.798 45 L CB -1.847 40.200 42.059 -0.020 0.000 0.922 45 L HN 0.429 nan 8.230 nan 0.000 0.445 46 A N -0.495 122.320 122.820 -0.009 0.000 1.970 46 A HA 0.326 4.646 4.320 -0.000 0.000 0.216 46 A C 2.181 179.768 177.584 0.005 0.000 1.170 46 A CA 1.600 53.635 52.037 -0.002 0.000 0.645 46 A CB -0.574 18.430 19.000 0.007 0.000 0.816 46 A HN 1.437 nan 8.150 nan 0.000 0.447 47 I N -0.946 119.625 120.570 0.003 0.000 3.855 47 I HA 0.468 4.638 4.170 -0.000 0.000 0.327 47 I C 1.243 177.357 176.117 -0.006 0.000 1.359 47 I CA 0.733 62.037 61.300 0.006 0.000 1.142 47 I CB -0.551 37.449 38.000 0.000 0.000 1.041 47 I HN 0.114 nan 8.210 nan 0.000 0.403 48 V N -1.455 118.454 119.914 -0.010 0.000 3.411 48 V HA 0.320 4.440 4.120 -0.000 0.000 0.287 48 V C 1.822 177.911 176.094 -0.009 0.000 1.543 48 V CA 1.116 63.408 62.300 -0.014 0.000 1.028 48 V CB -0.552 31.256 31.823 -0.025 0.000 0.840 48 V HN 0.658 nan 8.190 nan 0.000 0.435 49 F N 0.492 120.437 119.950 -0.009 0.000 2.485 49 F HA 0.537 5.064 4.527 -0.000 0.000 0.274 49 F C 2.285 178.081 175.800 -0.007 0.000 0.963 49 F CA 0.914 58.905 58.000 -0.014 0.000 1.169 49 F CB -1.054 37.928 39.000 -0.029 0.000 1.145 49 F HN 0.172 nan 8.300 nan 0.000 0.682 50 G N 0.285 109.080 108.800 -0.009 0.000 2.485 50 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.221 50 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.221 50 G C 1.129 176.069 174.900 0.066 0.000 1.115 50 G CA 1.193 46.300 45.100 0.012 0.000 0.751 50 G HN 0.533 nan 8.290 nan 0.000 0.567 51 N N -0.165 118.563 118.700 0.047 0.000 2.412 51 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 51 N C 1.873 177.411 175.510 0.046 0.000 1.101 51 N CA 0.406 53.486 53.050 0.050 0.000 0.881 51 N CB 0.706 39.210 38.487 0.029 0.000 0.969 51 N HN 0.274 nan 8.380 nan 0.000 0.459 52 V N 0.820 120.759 119.914 0.043 0.000 2.672 52 V HA 0.034 4.154 4.120 -0.000 0.000 0.242 52 V C 2.762 178.899 176.094 0.071 0.000 1.059 52 V CA 0.862 63.187 62.300 0.040 0.000 1.081 52 V CB -0.778 31.058 31.823 0.021 0.000 0.752 52 V HN 0.211 nan 8.190 nan 0.000 0.472 53 L N -0.449 120.824 121.223 0.084 0.000 2.265 53 L HA -0.030 4.310 4.340 -0.000 0.000 0.215 53 L C 2.411 179.427 176.870 0.244 0.000 1.117 53 L CA 2.334 57.256 54.840 0.136 0.000 0.782 53 L CB -1.444 40.649 42.059 0.058 0.000 0.914 53 L HN 0.281 nan 8.230 nan 0.000 0.441 54 V N -0.006 120.033 119.914 0.208 0.000 2.374 54 V HA -0.160 3.960 4.120 -0.000 0.000 0.241 54 V C 2.601 178.757 176.094 0.103 0.000 1.034 54 V CA 1.495 63.901 62.300 0.177 0.000 1.037 54 V CB -0.141 31.763 31.823 0.136 0.000 0.682 54 V HN 0.809 nan 8.190 nan 0.000 0.463 55 I N -0.824 119.787 120.570 0.068 0.000 2.248 55 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 55 I C 2.422 178.565 176.117 0.043 0.000 1.107 55 I CA 2.464 63.782 61.300 0.029 0.000 1.373 55 I CB -0.982 37.023 38.000 0.010 0.000 1.055 55 I HN 0.359 nan 8.210 nan 0.000 0.418 56 T N 0.596 115.194 114.554 0.074 0.000 2.851 56 T HA 0.079 4.429 4.350 -0.000 0.000 0.262 56 T C 2.048 176.838 174.700 0.151 0.000 1.043 56 T CA 1.368 63.514 62.100 0.078 0.000 1.140 56 T CB -0.275 68.643 68.868 0.083 0.000 0.872 56 T HN 0.554 nan 8.240 nan 0.000 0.446 57 A N 2.140 125.097 122.820 0.228 0.000 1.917 57 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 57 A C 2.337 180.102 177.584 0.300 0.000 1.182 57 A CA 1.812 54.051 52.037 0.337 0.000 0.633 57 A CB -0.835 18.277 19.000 0.185 0.000 0.819 57 A HN 0.612 nan 8.150 nan 0.000 0.448 58 I N -0.657 120.001 120.570 0.147 0.000 2.185 58 I HA 0.124 4.294 4.170 -0.000 0.000 0.235 58 I C 1.682 177.849 176.117 0.083 0.000 1.069 58 I CA 1.313 62.675 61.300 0.105 0.000 1.354 58 I CB -1.401 36.618 38.000 0.033 0.000 1.093 58 I HN 0.364 nan 8.210 nan 0.000 0.411 62 E N 1.438 121.740 120.200 0.170 0.000 2.055 62 E HA -0.287 4.063 4.350 -0.000 0.000 0.209 62 E C 2.080 178.740 176.600 0.100 0.000 1.036 62 E CA 2.587 59.050 56.400 0.105 0.000 0.849 62 E CB 0.009 29.755 29.700 0.077 0.000 0.767 62 E HN 0.501 nan 8.360 nan 0.000 0.461 63 R N -0.148 120.412 120.500 0.101 0.000 2.159 63 R HA 0.004 4.344 4.340 -0.000 0.000 0.237 63 R C 1.997 178.325 176.300 0.046 0.000 1.131 63 R CA 1.121 57.254 56.100 0.055 0.000 0.982 63 R CB -0.416 29.902 30.300 0.030 0.000 0.868 63 R HN 0.366 nan 8.270 nan 0.000 0.453 64 L N 0.475 121.747 121.223 0.082 0.000 2.599 64 L HA 0.070 4.410 4.340 -0.000 0.000 0.230 64 L C 0.074 176.996 176.870 0.086 0.000 1.141 64 L CA 0.235 55.111 54.840 0.062 0.000 0.877 64 L CB -0.043 42.063 42.059 0.079 0.000 1.009 64 L HN 0.194 nan 8.230 nan 0.000 0.447 65 Q N 1.196 121.055 119.800 0.099 0.000 2.406 65 Q HA 0.241 4.581 4.340 -0.000 0.000 0.242 65 Q C -0.152 175.884 176.000 0.061 0.000 1.036 65 Q CA -0.094 55.789 55.803 0.132 0.000 0.904 65 Q CB 0.847 29.663 28.738 0.130 0.000 1.244 65 Q HN 0.181 nan 8.270 nan 0.000 0.478 66 T N -2.926 111.667 114.554 0.066 0.000 2.821 66 T HA 0.231 4.581 4.350 -0.000 0.000 0.306 66 T C 0.782 175.411 174.700 -0.119 0.000 1.313 66 T CA -0.804 61.263 62.100 -0.054 0.000 1.012 66 T CB 0.803 69.650 68.868 -0.035 0.000 1.298 66 T HN 0.107 nan 8.240 nan 0.000 0.502 67 V N 1.225 120.982 119.914 -0.261 0.000 2.324 67 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 67 V C 2.839 178.588 176.094 -0.576 0.000 1.060 67 V CA 2.857 64.878 62.300 -0.466 0.000 1.042 67 V CB -1.251 30.307 31.823 -0.441 0.000 0.650 67 V HN 1.114 nan 8.190 nan 0.000 0.450 68 T N 0.292 114.664 114.554 -0.304 0.000 2.643 68 T HA -0.138 4.212 4.350 -0.000 0.000 0.264 68 T C 1.510 176.151 174.700 -0.098 0.000 1.045 68 T CA 1.525 63.501 62.100 -0.207 0.000 1.155 68 T CB -0.385 68.446 68.868 -0.062 0.000 0.863 68 T HN 0.445 nan 8.240 nan 0.000 0.420 69 N N 0.402 119.088 118.700 -0.024 0.000 2.567 69 N HA 0.016 4.756 4.740 -0.000 0.000 0.195 69 N C 0.523 176.094 175.510 0.101 0.000 1.242 69 N CA 0.321 53.389 53.050 0.030 0.000 0.884 69 N CB -0.052 38.451 38.487 0.027 0.000 1.007 69 N HN 0.438 nan 8.380 nan 0.000 0.450 70 Y N -1.049 119.203 120.300 -0.080 0.000 2.507 70 Y HA 0.255 4.805 4.550 0.000 0.000 0.263 70 Y C 1.488 177.557 175.900 0.282 0.000 1.093 70 Y CA 0.206 58.324 58.100 0.030 0.000 1.285 70 Y CB 0.211 38.639 38.460 -0.054 0.000 1.115 70 Y HN -0.013 nan 8.280 nan 0.000 0.533 71 F N -2.185 117.817 119.950 0.086 0.000 2.656 71 F HA 0.044 4.571 4.527 -0.000 0.000 0.291 71 F C 1.903 177.676 175.800 -0.045 0.000 1.122 71 F CA 0.133 58.136 58.000 0.004 0.000 1.427 71 F CB 0.299 39.298 39.000 -0.003 0.000 1.125 71 F HN -0.058 nan 8.300 nan 0.000 0.583 72 I N 0.947 121.604 120.570 0.145 0.000 2.716 72 I HA -0.130 4.040 4.170 -0.000 0.000 0.259 72 I C 2.535 178.663 176.117 0.018 0.000 1.172 72 I CA 1.575 62.903 61.300 0.045 0.000 1.478 72 I CB -0.251 37.759 38.000 0.016 0.000 1.104 72 I HN 0.120 nan 8.210 nan 0.000 0.439 73 T N -1.645 112.919 114.554 0.017 0.000 3.085 73 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 73 T C 1.914 176.589 174.700 -0.042 0.000 1.127 73 T CA 1.224 63.308 62.100 -0.027 0.000 1.103 73 T CB -0.372 68.448 68.868 -0.081 0.000 0.921 73 T HN 0.293 nan 8.240 nan 0.000 0.510 74 S N 0.367 116.057 115.700 -0.016 0.000 2.377 74 S HA 0.055 4.525 4.470 -0.000 0.000 0.223 74 S C 1.653 176.217 174.600 -0.060 0.000 1.030 74 S CA 0.442 58.617 58.200 -0.042 0.000 0.970 74 S CB -0.247 62.934 63.200 -0.033 0.000 0.830 74 S HN 0.334 nan 8.310 nan 0.000 0.473 75 L N 1.836 123.021 121.223 -0.063 0.000 2.675 75 L HA 0.290 4.630 4.340 -0.000 0.000 0.238 75 L C 2.083 178.925 176.870 -0.047 0.000 1.155 75 L CA 0.819 55.606 54.840 -0.088 0.000 0.881 75 L CB -1.083 40.902 42.059 -0.124 0.000 1.008 75 L HN 0.432 nan 8.230 nan 0.000 0.443 76 A N -1.941 120.860 122.820 -0.032 0.000 1.911 76 A HA -0.064 4.256 4.320 -0.000 0.000 0.212 76 A C 2.152 179.725 177.584 -0.017 0.000 1.189 76 A CA 0.918 52.948 52.037 -0.012 0.000 0.639 76 A CB -0.675 18.322 19.000 -0.005 0.000 0.839 76 A HN 0.471 nan 8.150 nan 0.000 0.449 77 C N -0.424 118.857 119.300 -0.032 0.000 2.539 77 C HA 0.394 4.854 4.460 -0.000 0.000 0.268 77 C C 2.214 177.182 174.990 -0.035 0.000 1.395 77 C CA 0.274 59.273 59.018 -0.032 0.000 1.757 77 C CB -1.038 26.678 27.740 -0.040 0.000 1.851 77 C HN 0.617 nan 8.230 nan 0.000 0.545 78 A N -0.471 122.323 122.820 -0.043 0.000 2.577 78 A HA 0.308 4.628 4.320 -0.000 0.000 0.280 78 A C 0.834 178.406 177.584 -0.020 0.000 1.331 78 A CA 0.484 52.493 52.037 -0.046 0.000 0.935 78 A CB -0.286 18.667 19.000 -0.080 0.000 1.082 78 A HN 0.498 nan 8.150 nan 0.000 0.525 79 D N -2.064 118.331 120.400 -0.008 0.000 1.979 79 D HA 0.028 4.668 4.640 -0.000 0.000 0.399 79 D C 1.370 177.669 176.300 -0.001 0.000 1.016 79 D CA 0.213 54.222 54.000 0.015 0.000 0.928 79 D CB -0.019 40.800 40.800 0.032 0.000 1.739 79 D HN 0.203 nan 8.370 nan 0.000 0.537 80 L N 0.359 121.577 121.223 -0.008 0.000 2.102 80 L HA 0.125 4.465 4.340 -0.000 0.000 0.202 80 L C 1.556 178.412 176.870 -0.024 0.000 1.076 80 L CA 0.830 55.662 54.840 -0.014 0.000 0.761 80 L CB 0.007 42.061 42.059 -0.009 0.000 0.921 80 L HN -0.089 nan 8.230 nan 0.000 0.444 81 V N 0.211 120.112 119.914 -0.023 0.000 2.515 81 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 81 V C 2.186 178.262 176.094 -0.031 0.000 1.058 81 V CA 1.906 64.192 62.300 -0.023 0.000 1.064 81 V CB -0.431 31.379 31.823 -0.023 0.000 0.675 81 V HN 0.509 nan 8.190 nan 0.000 0.461 82 M N 0.208 119.786 119.600 -0.035 0.000 2.652 82 M HA 0.230 4.710 4.480 -0.000 0.000 0.226 82 M C 1.047 177.295 176.300 -0.086 0.000 1.244 82 M CA 0.510 55.779 55.300 -0.052 0.000 0.986 82 M CB -0.070 32.511 32.600 -0.031 0.000 1.666 82 M HN 0.356 nan 8.290 nan 0.000 0.460 83 G N -0.613 108.143 108.800 -0.073 0.000 2.529 83 G HA2 0.194 4.154 3.960 -0.000 0.000 0.174 83 G HA3 0.194 4.154 3.960 -0.000 0.000 0.174 83 G C 0.558 175.403 174.900 -0.091 0.000 1.373 83 G CA -0.160 44.888 45.100 -0.087 0.000 0.820 83 G HN 0.416 nan 8.290 nan 0.000 0.962 84 L N 0.634 121.809 121.223 -0.079 0.000 3.014 84 L HA 0.568 4.908 4.340 -0.000 0.000 0.263 84 L C 1.481 178.287 176.870 -0.107 0.000 1.207 84 L CA 0.577 55.359 54.840 -0.097 0.000 1.017 84 L CB 1.131 43.153 42.059 -0.062 0.000 1.360 84 L HN 0.275 nan 8.230 nan 0.000 0.560 85 A N -1.696 121.078 122.820 -0.077 0.000 2.414 85 A HA 0.253 4.573 4.320 -0.000 0.000 0.165 85 A C 1.171 178.815 177.584 0.100 0.000 1.718 85 A CA 0.248 52.296 52.037 0.018 0.000 1.268 85 A CB 0.528 19.566 19.000 0.065 0.000 1.547 85 A HN -0.013 nan 8.150 nan 0.000 0.462 86 V N -0.728 119.189 119.914 0.005 0.000 2.911 86 V HA 0.014 4.134 4.120 -0.000 0.000 0.237 86 V C 2.259 178.327 176.094 -0.044 0.000 1.156 86 V CA 1.387 63.695 62.300 0.013 0.000 1.180 86 V CB 0.178 31.970 31.823 -0.052 0.000 0.932 86 V HN 0.188 nan 8.190 nan 0.000 0.483 87 V N 2.108 121.944 119.914 -0.129 0.000 2.358 87 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 87 V C 0.301 176.343 176.094 -0.088 0.000 1.047 87 V CA 2.425 64.639 62.300 -0.145 0.000 1.035 87 V CB -1.866 29.862 31.823 -0.159 0.000 0.658 87 V HN 0.508 nan 8.190 nan 0.000 0.452 88 P HA -0.161 nan 4.420 nan 0.000 0.210 88 P C 1.549 178.770 177.300 -0.132 0.000 1.191 88 P CA 1.645 64.618 63.100 -0.210 0.000 0.917 88 P CB -0.278 31.175 31.700 -0.412 0.000 0.778 89 F N 0.190 120.144 119.950 0.006 0.000 2.529 89 F HA 0.092 4.619 4.527 -0.000 0.000 0.297 89 F C 1.909 177.722 175.800 0.022 0.000 1.114 89 F CA 0.785 58.796 58.000 0.019 0.000 1.467 89 F CB -1.143 37.874 39.000 0.029 0.000 1.096 89 F HN 0.020 nan 8.300 nan 0.000 0.586 109 W N 0.221 121.561 121.300 0.067 0.000 2.584 109 W HA 0.190 4.850 4.660 -0.000 0.000 0.264 109 W C 1.658 178.186 176.519 0.016 0.000 1.264 109 W CA 1.694 59.057 57.345 0.031 0.000 1.306 109 W CB -1.155 28.325 29.460 0.034 0.000 1.110 109 W HN -0.019 nan 8.180 nan 0.000 0.606 110 T N -0.825 113.737 114.554 0.014 0.000 3.069 110 T HA 0.069 4.419 4.350 -0.000 0.000 0.252 110 T C 1.836 176.531 174.700 -0.008 0.000 1.053 110 T CA 1.018 63.133 62.100 0.024 0.000 0.964 110 T CB 0.017 68.910 68.868 0.043 0.000 1.005 110 T HN 0.320 nan 8.240 nan 0.000 0.532 111 S N 1.642 117.299 115.700 -0.072 0.000 2.341 111 S HA 0.056 4.526 4.470 -0.000 0.000 0.216 111 S C 2.484 176.987 174.600 -0.163 0.000 1.034 111 S CA 1.049 59.174 58.200 -0.125 0.000 0.964 111 S CB -0.612 62.456 63.200 -0.220 0.000 0.882 111 S HN 0.614 nan 8.310 nan 0.000 0.469 112 I N 2.088 122.504 120.570 -0.256 0.000 3.334 112 I HA 0.033 4.203 4.170 -0.000 0.000 0.282 112 I C 1.979 178.048 176.117 -0.081 0.000 1.313 112 I CA 1.467 62.651 61.300 -0.193 0.000 1.396 112 I CB -1.159 36.695 38.000 -0.243 0.000 1.054 112 I HN 0.292 nan 8.210 nan 0.000 0.495 113 D N 0.013 120.391 120.400 -0.037 0.000 2.234 113 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 113 D C 1.901 178.230 176.300 0.049 0.000 0.962 113 D CA 1.611 55.628 54.000 0.029 0.000 0.855 113 D CB 0.498 41.340 40.800 0.070 0.000 0.951 113 D HN 0.358 nan 8.370 nan 0.000 0.500 114 V N 0.866 120.797 119.914 0.027 0.000 2.492 114 V HA -0.072 4.048 4.120 -0.000 0.000 0.241 114 V C 2.438 178.541 176.094 0.015 0.000 1.041 114 V CA 0.561 62.889 62.300 0.047 0.000 1.057 114 V CB -0.262 31.592 31.823 0.051 0.000 0.711 114 V HN 0.147 nan 8.190 nan 0.000 0.468 115 L N -0.121 121.090 121.223 -0.019 0.000 2.349 115 L HA -0.155 4.185 4.340 -0.000 0.000 0.220 115 L C 2.017 178.861 176.870 -0.043 0.000 1.130 115 L CA 1.917 56.735 54.840 -0.036 0.000 0.791 115 L CB -0.740 41.282 42.059 -0.062 0.000 0.918 115 L HN 0.352 nan 8.230 nan 0.000 0.444 116 C N -2.548 116.729 119.300 -0.038 0.000 2.538 116 C HA 0.074 4.534 4.460 -0.000 0.000 0.281 116 C C 2.478 177.431 174.990 -0.062 0.000 1.320 116 C CA 0.467 59.458 59.018 -0.045 0.000 1.714 116 C CB -0.252 27.471 27.740 -0.029 0.000 2.095 116 C HN 0.390 nan 8.230 nan 0.000 0.497 117 V N 1.645 121.520 119.914 -0.065 0.000 3.129 117 V HA -0.073 4.047 4.120 -0.000 0.000 0.259 117 V C 2.349 178.409 176.094 -0.057 0.000 1.116 117 V CA 2.145 64.352 62.300 -0.155 0.000 1.127 117 V CB -1.075 30.542 31.823 -0.343 0.000 0.742 117 V HN 0.803 nan 8.190 nan 0.000 0.474 118 T N -2.538 112.014 114.554 -0.003 0.000 3.081 118 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 118 T C 1.559 176.242 174.700 -0.028 0.000 1.100 118 T CA 0.862 62.978 62.100 0.025 0.000 1.038 118 T CB 0.313 69.212 68.868 0.053 0.000 0.962 118 T HN 0.379 nan 8.240 nan 0.000 0.516 119 A N 0.925 123.707 122.820 -0.064 0.000 2.115 119 A HA 0.411 4.731 4.320 -0.000 0.000 0.211 119 A C 2.409 179.903 177.584 -0.151 0.000 1.169 119 A CA 0.503 52.481 52.037 -0.099 0.000 0.787 119 A CB -0.299 18.643 19.000 -0.096 0.000 0.858 119 A HN 0.437 nan 8.150 nan 0.000 0.474 120 S N 0.104 115.699 115.700 -0.175 0.000 2.326 120 S HA -0.029 4.441 4.470 -0.000 0.000 0.211 120 S C 1.635 176.034 174.600 -0.334 0.000 1.031 120 S CA 0.973 58.968 58.200 -0.341 0.000 0.985 120 S CB -0.354 62.552 63.200 -0.490 0.000 0.961 120 S HN 0.440 nan 8.310 nan 0.000 0.436 121 I N 2.420 122.913 120.570 -0.128 0.000 3.164 121 I HA -0.120 4.050 4.170 -0.000 0.000 0.278 121 I C 2.155 178.209 176.117 -0.106 0.000 1.320 121 I CA 1.251 62.529 61.300 -0.037 0.000 1.422 121 I CB -1.385 36.654 38.000 0.065 0.000 1.066 121 I HN 0.444 nan 8.210 nan 0.000 0.503 122 E N -0.213 119.912 120.200 -0.126 0.000 2.099 122 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 122 E C 2.024 178.530 176.600 -0.156 0.000 0.962 122 E CA 1.080 57.407 56.400 -0.122 0.000 0.826 122 E CB -0.920 28.715 29.700 -0.109 0.000 0.788 122 E HN 0.450 nan 8.360 nan 0.000 0.461 123 T N 1.435 115.874 114.554 -0.192 0.000 2.821 123 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 123 T C 1.931 176.535 174.700 -0.160 0.000 1.046 123 T CA 0.967 62.936 62.100 -0.218 0.000 1.139 123 T CB -0.183 68.550 68.868 -0.226 0.000 0.871 123 T HN 0.198 nan 8.240 nan 0.000 0.454 124 L N 0.767 121.884 121.223 -0.177 0.000 2.187 124 L HA -0.105 4.235 4.340 -0.000 0.000 0.213 124 L C 2.778 179.593 176.870 -0.093 0.000 1.100 124 L CA 1.187 55.942 54.840 -0.143 0.000 0.765 124 L CB -1.057 40.904 42.059 -0.164 0.000 0.904 124 L HN 0.475 nan 8.230 nan 0.000 0.437 125 C N -1.016 118.227 119.300 -0.095 0.000 2.467 125 C HA -0.033 4.427 4.460 -0.000 0.000 0.279 125 C C 2.755 177.707 174.990 -0.064 0.000 1.347 125 C CA 0.168 59.144 59.018 -0.071 0.000 1.748 125 C CB -0.438 27.253 27.740 -0.081 0.000 1.977 125 C HN 0.290 nan 8.230 nan 0.000 0.501 126 V N 1.635 121.495 119.914 -0.089 0.000 2.216 126 V HA -0.199 3.921 4.120 -0.000 0.000 0.243 126 V C 2.266 178.389 176.094 0.048 0.000 1.044 126 V CA 2.545 64.800 62.300 -0.075 0.000 0.995 126 V CB -0.769 30.923 31.823 -0.219 0.000 0.633 126 V HN 0.439 nan 8.190 nan 0.000 0.446 127 I N 1.096 121.747 120.570 0.136 0.000 2.113 127 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 127 I C 2.651 178.804 176.117 0.061 0.000 1.064 127 I CA 2.069 63.465 61.300 0.161 0.000 1.320 127 I CB -1.143 36.928 38.000 0.119 0.000 1.028 127 I HN 0.260 nan 8.210 nan 0.000 0.406 128 A N -0.213 122.611 122.820 0.006 0.000 2.009 128 A HA -0.218 4.102 4.320 -0.000 0.000 0.222 128 A C 2.457 180.110 177.584 0.115 0.000 1.175 128 A CA 2.552 54.604 52.037 0.026 0.000 0.651 128 A CB -1.107 17.906 19.000 0.022 0.000 0.815 128 A HN 0.315 nan 8.150 nan 0.000 0.459 129 V N -0.100 119.856 119.914 0.070 0.000 2.426 129 V HA -0.137 3.983 4.120 -0.000 0.000 0.242 129 V C 2.367 178.532 176.094 0.118 0.000 1.036 129 V CA 1.632 63.977 62.300 0.075 0.000 1.044 129 V CB -0.532 31.240 31.823 -0.086 0.000 0.688 129 V HN 0.740 nan 8.190 nan 0.000 0.462 130 D N 0.597 121.021 120.400 0.041 0.000 2.106 130 D HA -0.250 4.390 4.640 -0.000 0.000 0.191 130 D C 2.241 178.593 176.300 0.086 0.000 0.997 130 D CA 1.440 55.465 54.000 0.042 0.000 0.834 130 D CB -0.022 40.834 40.800 0.093 0.000 0.956 130 D HN 0.155 nan 8.370 nan 0.000 0.448 131 R N -0.311 120.231 120.500 0.070 0.000 2.105 131 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 131 R C 2.321 178.646 176.300 0.042 0.000 1.135 131 R CA 0.833 56.938 56.100 0.009 0.000 0.967 131 R CB -1.393 28.944 30.300 0.063 0.000 0.861 131 R HN 0.488 nan 8.270 nan 0.000 0.442 132 Y N 0.584 120.933 120.300 0.082 0.000 2.070 132 Y HA -0.243 4.307 4.550 -0.000 0.000 0.279 132 Y C 2.007 177.988 175.900 0.135 0.000 1.134 132 Y CA 1.581 59.757 58.100 0.126 0.000 1.113 132 Y CB -0.685 37.911 38.460 0.227 0.000 0.981 132 Y HN -0.140 nan 8.280 nan 0.000 0.487 133 F N 0.385 120.421 119.950 0.143 0.000 2.271 133 F HA -0.284 4.243 4.527 0.000 0.000 0.302 133 F C 2.438 178.156 175.800 -0.136 0.000 1.063 133 F CA 1.117 59.126 58.000 0.015 0.000 1.362 133 F CB -1.205 37.845 39.000 0.083 0.000 1.060 133 F HN 0.250 nan 8.300 nan 0.000 0.521 134 A N -0.308 122.490 122.820 -0.037 0.000 1.898 134 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 134 A C 2.343 179.715 177.584 -0.352 0.000 1.183 134 A CA 1.158 53.050 52.037 -0.243 0.000 0.622 134 A CB -0.658 18.066 19.000 -0.460 0.000 0.824 134 A HN 0.317 nan 8.150 nan 0.000 0.444 135 I N -1.231 119.094 120.570 -0.408 0.000 2.235 135 I HA -0.150 4.020 4.170 -0.000 0.000 0.241 135 I C 2.697 178.609 176.117 -0.342 0.000 1.085 135 I CA 1.677 62.759 61.300 -0.364 0.000 1.378 135 I CB -0.377 37.415 38.000 -0.345 0.000 1.076 135 I HN 0.364 nan 8.210 nan 0.000 0.415 136 T N 0.235 114.476 114.554 -0.521 0.000 2.946 136 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 136 T C 1.135 175.656 174.700 -0.298 0.000 1.104 136 T CA 0.746 62.541 62.100 -0.508 0.000 1.114 136 T CB -0.331 68.039 68.868 -0.831 0.000 0.867 136 T HN 0.250 nan 8.240 nan 0.000 0.513 137 S N 1.465 117.023 115.700 -0.236 0.000 2.563 137 S HA 0.132 4.602 4.470 -0.000 0.000 0.284 137 S C -0.867 173.703 174.600 -0.050 0.000 1.331 137 S CA -0.986 57.144 58.200 -0.117 0.000 1.047 137 S CB 1.043 64.209 63.200 -0.058 0.000 0.859 137 S HN 0.322 nan 8.310 nan 0.000 0.514 138 P HA 0.075 nan 4.420 nan 0.000 0.229 138 P C 0.266 177.676 177.300 0.184 0.000 1.160 138 P CA 0.694 63.818 63.100 0.040 0.000 0.777 138 P CB 0.096 31.794 31.700 -0.004 0.000 0.814 139 F N 0.287 120.218 119.950 -0.032 0.000 2.629 139 F HA 0.357 4.884 4.527 0.000 0.000 0.386 139 F C 0.716 176.522 175.800 0.011 0.000 1.135 139 F CA -1.443 56.552 58.000 -0.007 0.000 1.116 139 F CB 1.046 40.044 39.000 -0.004 0.000 1.426 139 F HN -0.463 nan 8.300 nan 0.000 0.501 140 K N 0.734 120.931 120.400 -0.339 0.000 2.570 140 K HA -0.227 4.093 4.320 -0.000 0.000 0.274 140 K C -0.976 175.625 176.600 0.002 0.000 0.967 140 K CA 0.411 56.556 56.287 -0.237 0.000 0.963 140 K CB -0.246 32.021 32.500 -0.388 0.000 0.883 140 K HN 0.531 nan 8.250 nan 0.000 0.519 141 Y N 1.836 122.104 120.300 -0.053 0.000 2.595 141 Y HA 0.112 4.662 4.550 -0.000 0.000 0.347 141 Y C -0.459 175.439 175.900 -0.003 0.000 1.025 141 Y CA 0.113 58.216 58.100 0.006 0.000 1.295 141 Y CB 0.332 38.845 38.460 0.089 0.000 1.147 141 Y HN 0.308 nan 8.280 nan 0.000 0.515 142 Q N 4.329 124.127 119.800 -0.002 0.000 3.115 142 Q HA 0.014 4.354 4.340 -0.000 0.000 0.195 142 Q C -0.412 175.557 176.000 -0.051 0.000 0.832 142 Q CA -0.263 55.544 55.803 0.007 0.000 1.287 142 Q CB 1.014 29.782 28.738 0.051 0.000 1.605 142 Q HN 0.769 nan 8.270 nan 0.000 0.620 143 S N 1.620 117.265 115.700 -0.093 0.000 2.516 143 S HA -0.047 4.423 4.470 -0.000 0.000 0.285 143 S C 1.539 176.137 174.600 -0.003 0.000 1.312 143 S CA 0.380 58.559 58.200 -0.035 0.000 1.026 143 S CB 0.393 63.569 63.200 -0.039 0.000 0.801 143 S HN 0.554 nan 8.310 nan 0.000 0.504 144 L N 2.595 123.846 121.223 0.047 0.000 2.509 144 L HA 0.151 4.491 4.340 -0.000 0.000 0.222 144 L C 0.688 177.574 176.870 0.026 0.000 1.123 144 L CA -0.235 54.633 54.840 0.048 0.000 0.856 144 L CB -0.431 41.680 42.059 0.087 0.000 0.985 144 L HN 0.497 nan 8.230 nan 0.000 0.456 145 L N 3.299 124.531 121.223 0.015 0.000 2.827 145 L HA -0.033 4.307 4.340 -0.000 0.000 0.280 145 L C 1.171 178.025 176.870 -0.025 0.000 1.122 145 L CA 0.930 55.776 54.840 0.011 0.000 1.044 145 L CB -0.839 41.242 42.059 0.038 0.000 1.402 145 L HN 0.365 nan 8.230 nan 0.000 0.467 146 T N 0.293 114.838 114.554 -0.015 0.000 2.788 146 T HA 0.051 4.401 4.350 -0.000 0.000 0.333 146 T C 1.640 176.290 174.700 -0.083 0.000 1.090 146 T CA 0.388 62.464 62.100 -0.040 0.000 1.094 146 T CB 0.513 69.371 68.868 -0.017 0.000 0.999 146 T HN 0.645 nan 8.240 nan 0.000 0.549 147 K N 1.565 121.891 120.400 -0.122 0.000 2.032 147 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 147 K C 2.126 178.653 176.600 -0.121 0.000 1.048 147 K CA 2.265 58.423 56.287 -0.215 0.000 0.927 147 K CB -1.677 30.710 32.500 -0.189 0.000 0.712 147 K HN 0.961 nan 8.250 nan 0.000 0.441 148 N N -0.064 118.612 118.700 -0.041 0.000 2.207 148 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 148 N C 1.766 177.295 175.510 0.032 0.000 1.020 148 N CA 0.916 53.973 53.050 0.012 0.000 0.858 148 N CB -0.091 38.404 38.487 0.013 0.000 0.991 148 N HN 0.399 nan 8.380 nan 0.000 0.427 149 K N 0.255 120.668 120.400 0.021 0.000 2.555 149 K HA 0.110 4.430 4.320 -0.000 0.000 0.193 149 K C 1.672 178.312 176.600 0.067 0.000 1.032 149 K CA 0.606 56.913 56.287 0.034 0.000 1.004 149 K CB 0.123 32.637 32.500 0.024 0.000 0.804 149 K HN 0.314 nan 8.250 nan 0.000 0.496 150 A N 1.131 124.004 122.820 0.088 0.000 1.943 150 A HA 0.003 4.323 4.320 -0.000 0.000 0.213 150 A C 1.957 179.703 177.584 0.269 0.000 1.181 150 A CA 0.447 52.619 52.037 0.224 0.000 0.653 150 A CB 0.035 19.109 19.000 0.124 0.000 0.833 150 A HN 0.119 nan 8.150 nan 0.000 0.451 151 R N -0.542 120.082 120.500 0.207 0.000 2.062 151 R HA 0.008 4.348 4.340 -0.000 0.000 0.226 151 R C 2.275 178.632 176.300 0.094 0.000 1.125 151 R CA 1.273 57.493 56.100 0.200 0.000 0.966 151 R CB -0.789 29.627 30.300 0.193 0.000 0.861 151 R HN 0.391 nan 8.270 nan 0.000 0.433 152 V N 1.469 121.423 119.914 0.067 0.000 2.469 152 V HA -0.212 3.908 4.120 -0.000 0.000 0.251 152 V C 2.574 178.674 176.094 0.010 0.000 1.064 152 V CA 2.691 65.010 62.300 0.032 0.000 1.066 152 V CB -1.201 30.638 31.823 0.026 0.000 0.667 152 V HN 0.318 nan 8.190 nan 0.000 0.461 153 I N -0.772 119.806 120.570 0.014 0.000 2.716 153 I HA 0.218 4.388 4.170 -0.000 0.000 0.259 153 I C 2.605 178.663 176.117 -0.099 0.000 1.172 153 I CA 2.136 63.414 61.300 -0.037 0.000 1.478 153 I CB -1.021 36.968 38.000 -0.019 0.000 1.104 153 I HN 0.633 nan 8.210 nan 0.000 0.439 154 I N 0.104 120.637 120.570 -0.061 0.000 2.233 154 I HA 0.150 4.320 4.170 -0.000 0.000 0.243 154 I C 2.894 178.964 176.117 -0.079 0.000 1.093 154 I CA 2.428 63.663 61.300 -0.109 0.000 1.380 154 I CB -1.525 36.483 38.000 0.013 0.000 1.067 154 I HN 0.832 nan 8.210 nan 0.000 0.413 155 L N -0.263 120.942 121.223 -0.031 0.000 2.079 155 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 155 L C 2.920 179.766 176.870 -0.039 0.000 1.081 155 L CA 3.757 58.582 54.840 -0.026 0.000 0.752 155 L CB -2.101 39.956 42.059 -0.004 0.000 0.896 155 L HN 1.064 nan 8.230 nan 0.000 0.433 156 M N -1.287 118.285 119.600 -0.047 0.000 2.659 156 M HA 0.314 4.794 4.480 -0.000 0.000 0.243 156 M C 2.067 178.326 176.300 -0.068 0.000 1.111 156 M CA 1.682 56.953 55.300 -0.049 0.000 1.070 156 M CB -1.275 31.298 32.600 -0.044 0.000 1.525 156 M HN 0.445 nan 8.290 nan 0.000 0.517 157 V N -1.779 118.079 119.914 -0.093 0.000 3.354 157 V HA -0.031 4.089 4.120 -0.000 0.000 0.258 157 V C 2.436 178.477 176.094 -0.088 0.000 1.159 157 V CA 1.753 63.986 62.300 -0.112 0.000 1.125 157 V CB -1.425 30.293 31.823 -0.174 0.000 0.774 157 V HN 0.879 nan 8.190 nan 0.000 0.464 158 W N 1.029 122.286 121.300 -0.072 0.000 2.539 158 W HA 0.107 4.767 4.660 -0.000 0.000 0.299 158 W C 2.321 178.816 176.519 -0.039 0.000 1.165 158 W CA 1.136 58.447 57.345 -0.056 0.000 1.400 158 W CB -0.614 28.816 29.460 -0.050 0.000 1.123 158 W HN 0.341 nan 8.180 nan 0.000 0.533 159 I N -0.211 120.340 120.570 -0.031 0.000 2.335 159 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 159 I C 1.737 177.844 176.117 -0.018 0.000 1.129 159 I CA 1.998 63.286 61.300 -0.019 0.000 1.402 159 I CB -1.418 36.575 38.000 -0.013 0.000 1.069 159 I HN 0.080 nan 8.210 nan 0.000 0.424 160 V N 0.637 120.535 119.914 -0.026 0.000 3.041 160 V HA -0.124 3.996 4.120 -0.000 0.000 0.260 160 V C 2.569 178.652 176.094 -0.019 0.000 1.105 160 V CA 1.778 64.065 62.300 -0.022 0.000 1.125 160 V CB -0.143 31.662 31.823 -0.031 0.000 0.730 160 V HN 0.586 nan 8.190 nan 0.000 0.479 161 S N 0.109 115.792 115.700 -0.027 0.000 2.501 161 S HA 0.078 4.548 4.470 -0.000 0.000 0.220 161 S C 1.877 176.468 174.600 -0.015 0.000 0.997 161 S CA 0.972 59.157 58.200 -0.024 0.000 0.919 161 S CB 0.142 63.317 63.200 -0.042 0.000 0.778 161 S HN 0.606 nan 8.310 nan 0.000 0.523 162 G N 0.794 109.585 108.800 -0.016 0.000 2.510 162 G HA2 0.173 4.133 3.960 -0.000 0.000 0.212 162 G HA3 0.173 4.133 3.960 -0.000 0.000 0.212 162 G C 0.948 175.848 174.900 0.000 0.000 1.151 162 G CA -0.061 45.032 45.100 -0.012 0.000 0.817 162 G HN 0.484 nan 8.290 nan 0.000 0.534 163 L N 1.299 122.523 121.223 0.002 0.000 2.682 163 L HA 0.250 4.590 4.340 -0.000 0.000 0.240 163 L C 1.004 177.881 176.870 0.012 0.000 1.178 163 L CA -0.064 54.780 54.840 0.007 0.000 0.970 163 L CB -0.176 41.886 42.059 0.005 0.000 1.179 163 L HN 0.152 nan 8.230 nan 0.000 0.435 204 S N 1.784 117.603 115.700 0.198 0.000 2.469 204 S HA 0.091 4.561 4.470 -0.000 0.000 0.238 204 S C 1.336 176.141 174.600 0.341 0.000 0.998 204 S CA 1.026 59.420 58.200 0.324 0.000 0.957 204 S CB -0.194 63.127 63.200 0.203 0.000 0.764 204 S HN 0.541 nan 8.310 nan 0.000 0.514 205 I N 0.066 120.762 120.570 0.210 0.000 3.462 205 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 205 I C 1.759 177.949 176.117 0.121 0.000 1.236 205 I CA 0.567 61.966 61.300 0.164 0.000 1.418 205 I CB -0.632 37.431 38.000 0.104 0.000 1.102 205 I HN 0.152 nan 8.210 nan 0.000 0.441 206 V N -0.422 119.564 119.914 0.121 0.000 2.436 206 V HA 0.016 4.136 4.120 -0.000 0.000 0.240 206 V C 2.089 178.235 176.094 0.087 0.000 1.040 206 V CA 1.437 63.787 62.300 0.083 0.000 1.052 206 V CB -0.110 31.755 31.823 0.069 0.000 0.707 206 V HN 0.324 nan 8.190 nan 0.000 0.469 207 S N -1.883 113.902 115.700 0.141 0.000 2.577 207 S HA 0.190 4.660 4.470 -0.000 0.000 0.219 207 S C 0.936 175.645 174.600 0.181 0.000 0.962 207 S CA 0.053 58.337 58.200 0.140 0.000 0.921 207 S CB 0.056 63.354 63.200 0.162 0.000 0.789 207 S HN 0.551 nan 8.310 nan 0.000 0.497 208 F N -0.142 119.816 119.950 0.013 0.000 1.964 208 F HA 0.232 4.759 4.527 -0.000 0.000 0.248 208 F C 2.125 177.880 175.800 -0.075 0.000 1.051 208 F CA 0.515 58.444 58.000 -0.120 0.000 1.221 208 F CB -0.651 38.219 39.000 -0.216 0.000 1.497 208 F HN 0.062 nan 8.300 nan 0.000 0.653 209 Y N 0.968 121.361 120.300 0.154 0.000 2.034 209 Y HA -0.137 4.413 4.550 -0.000 0.000 0.269 209 Y C 2.511 178.354 175.900 -0.095 0.000 1.125 209 Y CA 2.889 60.999 58.100 0.017 0.000 1.097 209 Y CB -1.548 37.017 38.460 0.174 0.000 0.978 209 Y HN 0.056 nan 8.280 nan 0.000 0.480 210 V N 2.192 122.093 119.914 -0.023 0.000 2.236 210 V HA -0.356 3.764 4.120 -0.000 0.000 0.255 210 V C 0.388 176.434 176.094 -0.079 0.000 1.068 210 V CA 3.146 65.422 62.300 -0.041 0.000 1.044 210 V CB -1.732 30.082 31.823 -0.015 0.000 0.653 210 V HN 0.683 nan 8.190 nan 0.000 0.448 211 P HA -0.130 nan 4.420 nan 0.000 0.222 211 P C 1.739 178.947 177.300 -0.152 0.000 1.147 211 P CA 1.535 64.564 63.100 -0.118 0.000 0.790 211 P CB 0.080 31.711 31.700 -0.114 0.000 0.780 212 L N -1.343 119.730 121.223 -0.250 0.000 2.515 212 L HA 0.085 4.425 4.340 -0.000 0.000 0.223 212 L C 2.161 178.979 176.870 -0.086 0.000 1.079 212 L CA 0.383 55.079 54.840 -0.240 0.000 0.857 212 L CB -0.076 41.663 42.059 -0.534 0.000 1.050 212 L HN -0.308 nan 8.230 nan 0.000 0.476 213 V N 1.366 121.230 119.914 -0.083 0.000 2.343 213 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 213 V C 2.302 178.406 176.094 0.016 0.000 1.051 213 V CA 2.454 64.740 62.300 -0.024 0.000 1.036 213 V CB -0.406 31.373 31.823 -0.072 0.000 0.654 213 V HN 0.620 nan 8.190 nan 0.000 0.451 214 I N -3.175 117.397 120.570 0.003 0.000 2.628 214 I HA -0.045 4.125 4.170 -0.000 0.000 0.255 214 I C 2.385 178.580 176.117 0.130 0.000 1.119 214 I CA 1.005 62.327 61.300 0.036 0.000 1.448 214 I CB -0.613 37.372 38.000 -0.024 0.000 1.133 214 I HN 0.196 nan 8.210 nan 0.000 0.438 215 M N 2.179 121.821 119.600 0.070 0.000 2.192 215 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 215 M C 1.999 178.390 176.300 0.151 0.000 1.071 215 M CA 1.899 57.243 55.300 0.073 0.000 1.082 215 M CB -0.500 32.103 32.600 0.005 0.000 1.373 215 M HN 0.264 nan 8.290 nan 0.000 0.408 216 V N -0.136 119.893 119.914 0.192 0.000 2.871 216 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 216 V C 1.709 177.793 176.094 -0.015 0.000 1.082 216 V CA 1.078 63.447 62.300 0.115 0.000 1.105 216 V CB -0.768 31.083 31.823 0.046 0.000 0.713 216 V HN 0.316 nan 8.190 nan 0.000 0.473 217 F N -1.463 118.506 119.950 0.032 0.000 2.559 217 F HA 0.163 4.690 4.527 -0.000 0.000 0.286 217 F C 2.082 177.896 175.800 0.024 0.000 1.108 217 F CA 0.315 58.326 58.000 0.017 0.000 1.436 217 F CB -0.515 38.481 39.000 -0.005 0.000 1.130 217 F HN -0.131 nan 8.300 nan 0.000 0.584 218 V N -0.429 119.601 119.914 0.193 0.000 2.490 218 V HA -0.317 3.803 4.120 -0.000 0.000 0.250 218 V C 2.054 178.268 176.094 0.199 0.000 1.061 218 V CA 1.932 64.265 62.300 0.055 0.000 1.064 218 V CB -0.682 31.140 31.823 -0.002 0.000 0.670 218 V HN 0.495 nan 8.190 nan 0.000 0.461 219 Y N -0.365 119.983 120.300 0.080 0.000 2.269 219 Y HA -0.146 4.404 4.550 -0.000 0.000 0.294 219 Y C 2.876 178.844 175.900 0.113 0.000 1.120 219 Y CA 1.195 59.358 58.100 0.106 0.000 1.159 219 Y CB 0.096 38.592 38.460 0.060 0.000 1.024 219 Y HN 0.245 nan 8.280 nan 0.000 0.532 220 S N 0.550 116.201 115.700 -0.081 0.000 2.359 220 S HA -0.329 4.141 4.470 -0.000 0.000 0.223 220 S C 2.113 176.700 174.600 -0.020 0.000 1.039 220 S CA 1.972 60.054 58.200 -0.197 0.000 1.042 220 S CB -0.536 62.499 63.200 -0.276 0.000 0.915 220 S HN 0.573 nan 8.310 nan 0.000 0.439 221 R N 0.685 121.235 120.500 0.083 0.000 2.112 221 R HA -0.101 4.239 4.340 -0.000 0.000 0.242 221 R C 2.023 178.431 176.300 0.180 0.000 1.137 221 R CA 2.366 58.560 56.100 0.157 0.000 0.944 221 R CB -1.235 29.203 30.300 0.229 0.000 0.857 221 R HN 0.354 nan 8.270 nan 0.000 0.435 222 V N 0.402 120.472 119.914 0.261 0.000 2.214 222 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 222 V C 2.094 178.270 176.094 0.137 0.000 1.047 222 V CA 2.202 64.650 62.300 0.247 0.000 0.998 222 V CB -0.830 31.246 31.823 0.423 0.000 0.633 222 V HN 0.434 nan 8.190 nan 0.000 0.446 223 F N 0.351 120.252 119.950 -0.082 0.000 2.323 223 F HA -0.259 4.268 4.527 0.000 0.000 0.301 223 F C 2.333 178.106 175.800 -0.046 0.000 1.060 223 F CA 1.696 59.619 58.000 -0.128 0.000 1.398 223 F CB -0.064 38.672 39.000 -0.441 0.000 1.075 223 F HN 0.230 nan 8.300 nan 0.000 0.540 224 Q N -0.112 119.709 119.800 0.034 0.000 2.063 224 Q HA -0.104 4.236 4.340 -0.000 0.000 0.194 224 Q C 1.957 177.933 176.000 -0.040 0.000 0.974 224 Q CA 1.234 57.036 55.803 -0.000 0.000 0.827 224 Q CB -0.930 27.837 28.738 0.048 0.000 0.902 224 Q HN 0.522 nan 8.270 nan 0.000 0.462 225 E N 0.459 120.649 120.200 -0.017 0.000 2.520 225 E HA 0.006 4.356 4.350 -0.000 0.000 0.201 225 E C 0.802 177.335 176.600 -0.113 0.000 1.122 225 E CA 0.307 56.679 56.400 -0.046 0.000 0.896 225 E CB 0.131 29.814 29.700 -0.029 0.000 0.891 225 E HN 0.285 nan 8.360 nan 0.000 0.533 226 A N 0.013 122.751 122.820 -0.136 0.000 2.303 226 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 226 A C 1.767 179.308 177.584 -0.072 0.000 1.205 226 A CA -0.116 51.777 52.037 -0.239 0.000 0.875 226 A CB 0.280 19.146 19.000 -0.223 0.000 0.910 226 A HN -0.040 nan 8.150 nan 0.000 0.501 227 K N 0.293 120.649 120.400 -0.074 0.000 2.168 227 K HA 0.114 4.434 4.320 -0.000 0.000 0.201 227 K C 1.958 178.529 176.600 -0.048 0.000 1.049 227 K CA 0.512 56.761 56.287 -0.063 0.000 0.974 227 K CB -0.257 32.192 32.500 -0.085 0.000 0.792 227 K HN 0.403 nan 8.250 nan 0.000 0.463 228 R N 1.032 121.506 120.500 -0.043 0.000 2.103 228 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 228 R C 2.440 178.728 176.300 -0.021 0.000 1.142 228 R CA 1.787 57.869 56.100 -0.030 0.000 0.960 228 R CB -0.206 30.077 30.300 -0.028 0.000 0.858 228 R HN 0.343 nan 8.270 nan 0.000 0.439 229 Q N 0.813 120.601 119.800 -0.019 0.000 2.016 229 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 229 Q C 2.144 178.188 176.000 0.073 0.000 0.978 229 Q CA 1.149 56.966 55.803 0.023 0.000 0.833 229 Q CB -0.132 28.613 28.738 0.011 0.000 0.895 229 Q HN 0.187 nan 8.270 nan 0.000 0.427 230 L N 0.848 122.139 121.223 0.113 0.000 2.149 230 L HA -0.278 4.062 4.340 -0.000 0.000 0.223 230 L C 1.768 178.608 176.870 -0.051 0.000 1.089 230 L CA 2.349 57.211 54.840 0.037 0.000 0.800 230 L CB -0.207 41.743 42.059 -0.181 0.000 0.897 230 L HN 0.371 nan 8.230 nan 0.000 0.443 231 Q N -1.942 117.831 119.800 -0.045 0.000 2.139 231 Q HA 0.063 4.403 4.340 -0.000 0.000 0.219 231 Q C 1.175 177.159 176.000 -0.026 0.000 0.805 231 Q CA 0.012 55.787 55.803 -0.046 0.000 1.024 231 Q CB 0.129 28.834 28.738 -0.054 0.000 1.163 231 Q HN 0.086 nan 8.270 nan 0.000 0.485 232 K N 0.338 120.730 120.400 -0.013 0.000 2.555 232 K HA 0.113 4.433 4.320 -0.000 0.000 0.193 232 K C 0.072 176.666 176.600 -0.009 0.000 1.032 232 K CA 0.070 56.352 56.287 -0.009 0.000 1.004 232 K CB -0.238 32.260 32.500 -0.003 0.000 0.804 232 K HN 0.378 nan 8.250 nan 0.000 0.496 233 I N 1.091 121.652 120.570 -0.014 0.000 3.327 233 I HA -0.109 4.061 4.170 -0.000 0.000 0.280 233 I C 0.678 176.778 176.117 -0.028 0.000 1.207 233 I CA -0.229 61.057 61.300 -0.022 0.000 1.280 233 I CB 0.215 38.192 38.000 -0.039 0.000 1.417 233 I HN 0.002 nan 8.210 nan 0.000 0.639 234 D N 2.316 122.694 120.400 -0.035 0.000 2.325 234 D HA 0.055 4.695 4.640 -0.000 0.000 0.251 234 D C 0.669 176.951 176.300 -0.029 0.000 1.196 234 D CA -0.138 53.842 54.000 -0.033 0.000 0.866 234 D CB 1.200 41.976 40.800 -0.039 0.000 1.101 234 D HN 0.264 nan 8.370 nan 0.000 0.476 235 K N 1.618 122.010 120.400 -0.015 0.000 2.015 235 K HA -0.179 4.141 4.320 -0.000 0.000 0.216 235 K C 1.956 178.584 176.600 0.047 0.000 1.052 235 K CA 1.702 57.993 56.287 0.008 0.000 0.937 235 K CB -0.380 32.129 32.500 0.015 0.000 0.719 235 K HN 0.364 nan 8.250 nan 0.000 0.446 236 S N 0.922 116.660 115.700 0.064 0.000 2.400 236 S HA -0.179 4.291 4.470 -0.000 0.000 0.234 236 S C 0.462 175.143 174.600 0.135 0.000 1.049 236 S CA 0.871 59.179 58.200 0.179 0.000 1.039 236 S CB -0.409 62.810 63.200 0.032 0.000 0.856 236 S HN 0.320 nan 8.310 nan 0.000 0.465 237 E N 0.638 120.828 120.200 -0.016 0.000 2.498 237 E HA 0.201 4.551 4.350 -0.000 0.000 0.252 237 E C 1.082 177.600 176.600 -0.138 0.000 1.025 237 E CA 0.823 57.127 56.400 -0.160 0.000 0.938 237 E CB 0.211 29.809 29.700 -0.170 0.000 0.947 237 E HN 0.502 nan 8.360 nan 0.000 0.478 238 G N 4.415 113.109 108.800 -0.176 0.000 2.218 238 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 238 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 238 G C 0.734 175.595 174.900 -0.065 0.000 0.994 238 G CA 0.305 45.356 45.100 -0.081 0.000 0.637 238 G HN 0.545 nan 8.290 nan 0.000 0.505 239 R N -0.949 119.501 120.500 -0.083 0.000 2.539 239 R HA 0.547 4.887 4.340 -0.000 0.000 0.342 239 R C 0.829 176.696 176.300 -0.721 0.000 0.941 239 R CA 0.628 56.527 56.100 -0.335 0.000 1.146 239 R CB -0.122 29.974 30.300 -0.341 0.000 1.541 239 R HN 0.517 nan 8.270 nan 0.000 0.525 240 F N -0.789 119.170 119.950 0.016 0.000 2.995 240 F HA 0.276 4.803 4.527 0.000 0.000 0.382 240 F C 1.541 177.390 175.800 0.082 0.000 1.019 240 F CA -0.329 57.690 58.000 0.031 0.000 1.078 240 F CB -0.060 38.944 39.000 0.007 0.000 1.192 240 F HN -0.026 nan 8.300 nan 0.000 0.553 241 H N 0.482 119.628 119.070 0.126 0.000 1.501 241 H HA -0.311 4.245 4.556 -0.000 0.000 0.102 241 H C 0.900 176.266 175.328 0.064 0.000 1.215 241 H CA 2.029 58.117 56.048 0.067 0.000 1.877 241 H CB -0.641 29.132 29.762 0.018 0.000 2.232 241 H HN -0.068 nan 8.280 nan 0.000 0.950 265 C N 3.828 122.697 119.300 -0.719 0.000 3.161 265 C HA 0.662 5.122 4.460 -0.000 0.000 0.330 265 C C 1.118 175.670 174.990 -0.731 0.000 1.396 265 C CA -0.721 57.967 59.018 -0.550 0.000 1.536 265 C CB 0.767 28.329 27.740 -0.296 0.000 1.978 265 C HN 1.123 nan 8.230 nan 0.000 0.454 266 L N 1.001 121.975 121.223 -0.415 0.000 2.261 266 L HA -0.059 4.281 4.340 -0.000 0.000 0.216 266 L C 2.324 179.071 176.870 -0.205 0.000 1.114 266 L CA 1.934 56.606 54.840 -0.280 0.000 0.777 266 L CB -0.919 41.041 42.059 -0.164 0.000 0.910 266 L HN 0.861 nan 8.230 nan 0.000 0.440 267 K N 0.180 120.422 120.400 -0.263 0.000 1.973 267 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 267 K C 1.669 178.127 176.600 -0.237 0.000 1.045 267 K CA 1.580 57.747 56.287 -0.199 0.000 0.937 267 K CB -0.314 32.076 32.500 -0.183 0.000 0.721 267 K HN 0.346 nan 8.250 nan 0.000 0.438 268 E N 0.234 120.194 120.200 -0.400 0.000 2.510 268 E HA -0.168 4.182 4.350 -0.000 0.000 0.202 268 E C 1.520 178.009 176.600 -0.184 0.000 1.072 268 E CA 0.584 56.745 56.400 -0.399 0.000 0.883 268 E CB -0.338 29.005 29.700 -0.594 0.000 0.818 268 E HN 0.419 nan 8.360 nan 0.000 0.548 269 H N 0.475 119.311 119.070 -0.390 0.000 2.525 269 H HA 0.099 4.655 4.556 0.000 0.000 0.275 269 H C 1.444 176.812 175.328 0.066 0.000 0.984 269 H CA 0.819 56.842 56.048 -0.041 0.000 1.264 269 H CB 0.508 30.156 29.762 -0.191 0.000 1.432 269 H HN -0.156 nan 8.280 nan 0.000 0.549 270 K N -0.303 120.091 120.400 -0.010 0.000 2.334 270 K HA 0.271 4.591 4.320 -0.000 0.000 0.195 270 K C 1.923 178.531 176.600 0.013 0.000 1.045 270 K CA 0.714 56.995 56.287 -0.009 0.000 1.004 270 K CB 0.263 32.759 32.500 -0.006 0.000 0.837 270 K HN 0.278 nan 8.250 nan 0.000 0.510 271 A N 1.108 123.932 122.820 0.005 0.000 2.067 271 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 271 A C 1.941 179.577 177.584 0.086 0.000 1.158 271 A CA 0.988 53.036 52.037 0.019 0.000 0.661 271 A CB -0.397 18.591 19.000 -0.021 0.000 0.801 271 A HN 0.169 nan 8.150 nan 0.000 0.452 272 L N -1.195 120.116 121.223 0.146 0.000 2.592 272 L HA 0.071 4.411 4.340 -0.000 0.000 0.227 272 L C 2.269 179.285 176.870 0.244 0.000 1.127 272 L CA 0.677 55.659 54.840 0.237 0.000 0.884 272 L CB -0.059 42.221 42.059 0.368 0.000 1.065 272 L HN 0.456 nan 8.230 nan 0.000 0.457 273 K N -0.156 120.332 120.400 0.146 0.000 2.128 273 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 273 K C 2.097 178.751 176.600 0.089 0.000 1.050 273 K CA 1.385 57.752 56.287 0.133 0.000 0.966 273 K CB 0.119 32.665 32.500 0.078 0.000 0.759 273 K HN 0.013 nan 8.250 nan 0.000 0.454 274 T N 0.826 115.415 114.554 0.059 0.000 2.777 274 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 274 T C 1.734 176.449 174.700 0.025 0.000 1.040 274 T CA 0.945 63.066 62.100 0.034 0.000 1.141 274 T CB -0.038 68.838 68.868 0.013 0.000 0.868 274 T HN 0.221 nan 8.240 nan 0.000 0.444 275 L N 0.204 121.439 121.223 0.019 0.000 2.554 275 L HA 0.273 4.613 4.340 -0.000 0.000 0.226 275 L C 2.682 179.499 176.870 -0.089 0.000 1.137 275 L CA 0.643 55.458 54.840 -0.042 0.000 0.863 275 L CB -0.293 41.732 42.059 -0.057 0.000 0.985 275 L HN 0.359 nan 8.230 nan 0.000 0.451 276 G N 0.577 109.405 108.800 0.046 0.000 2.683 276 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.213 276 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.213 276 G C 1.459 176.423 174.900 0.106 0.000 1.142 276 G CA 0.286 45.489 45.100 0.172 0.000 0.793 276 G HN 0.497 nan 8.290 nan 0.000 0.534 277 I N -2.293 118.313 120.570 0.061 0.000 3.339 277 I HA 0.373 4.543 4.170 -0.000 0.000 0.285 277 I C 2.275 178.431 176.117 0.064 0.000 1.201 277 I CA -0.119 61.215 61.300 0.057 0.000 1.434 277 I CB -0.059 37.972 38.000 0.051 0.000 1.152 277 I HN 0.023 nan 8.210 nan 0.000 0.443 278 I N 1.543 122.138 120.570 0.042 0.000 2.361 278 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 278 I C 2.233 178.384 176.117 0.057 0.000 1.133 278 I CA 1.736 63.062 61.300 0.043 0.000 1.413 278 I CB 0.130 38.129 38.000 -0.001 0.000 1.073 278 I HN 0.231 nan 8.210 nan 0.000 0.424 279 M N -0.408 119.204 119.600 0.022 0.000 2.514 279 M HA 0.104 4.584 4.480 -0.000 0.000 0.258 279 M C 1.744 178.112 176.300 0.113 0.000 1.119 279 M CA 0.914 56.238 55.300 0.039 0.000 1.111 279 M CB -0.073 32.487 32.600 -0.067 0.000 1.390 279 M HN 0.332 nan 8.290 nan 0.000 0.475 280 G N -0.861 108.001 108.800 0.104 0.000 3.088 280 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.217 280 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.217 280 G C 1.229 176.194 174.900 0.109 0.000 1.159 280 G CA 0.497 45.654 45.100 0.096 0.000 0.760 280 G HN 0.346 nan 8.290 nan 0.000 0.550 281 T N -1.325 113.321 114.554 0.153 0.000 2.964 281 T HA 0.132 4.482 4.350 -0.000 0.000 0.249 281 T C 1.351 176.202 174.700 0.251 0.000 1.000 281 T CA -0.213 61.986 62.100 0.166 0.000 0.992 281 T CB -0.082 68.880 68.868 0.156 0.000 1.087 281 T HN 0.068 nan 8.240 nan 0.000 0.489 282 F N 1.655 121.686 119.950 0.135 0.000 2.802 282 F HA 0.262 4.789 4.527 -0.000 0.000 0.300 282 F C 2.127 178.066 175.800 0.233 0.000 1.168 282 F CA 1.030 59.157 58.000 0.211 0.000 1.433 282 F CB 0.069 39.130 39.000 0.101 0.000 1.115 282 F HN 0.190 nan 8.300 nan 0.000 0.582 283 T N -1.080 113.591 114.554 0.196 0.000 3.004 283 T HA 0.025 4.375 4.350 -0.000 0.000 0.243 283 T C 1.576 176.351 174.700 0.125 0.000 1.020 283 T CA 0.664 62.843 62.100 0.131 0.000 1.145 283 T CB -0.138 68.795 68.868 0.109 0.000 0.876 283 T HN 0.074 nan 8.240 nan 0.000 0.449 284 L N 1.106 122.392 121.223 0.104 0.000 2.627 284 L HA 0.303 4.643 4.340 -0.000 0.000 0.233 284 L C 1.886 178.783 176.870 0.044 0.000 1.144 284 L CA 0.522 55.407 54.840 0.075 0.000 0.892 284 L CB -0.413 41.680 42.059 0.057 0.000 1.039 284 L HN 0.459 nan 8.230 nan 0.000 0.442 285 C N -2.785 116.541 119.300 0.044 0.000 2.689 285 C HA 0.102 4.562 4.460 -0.000 0.000 0.336 285 C C 1.394 176.234 174.990 -0.251 0.000 1.304 285 C CA -0.382 58.585 59.018 -0.086 0.000 1.860 285 C CB -0.474 27.255 27.740 -0.019 0.000 2.405 285 C HN 0.677 nan 8.230 nan 0.000 0.557 286 W N 0.281 121.514 121.300 -0.111 0.000 2.818 286 W HA 0.469 5.129 4.660 0.000 0.000 0.403 286 W C 1.556 178.231 176.519 0.259 0.000 0.991 286 W CA -0.272 57.090 57.345 0.029 0.000 1.925 286 W CB -0.188 29.143 29.460 -0.215 0.000 1.166 286 W HN 0.142 nan 8.180 nan 0.000 0.605 287 L N 1.062 122.483 121.223 0.330 0.000 2.262 287 L HA 0.127 4.467 4.340 -0.000 0.000 0.197 287 L C -0.615 176.386 176.870 0.219 0.000 1.073 287 L CA 0.550 55.582 54.840 0.319 0.000 0.800 287 L CB -0.781 41.430 42.059 0.253 0.000 0.987 287 L HN -0.229 nan 8.230 nan 0.000 0.470 288 P HA -0.205 nan 4.420 nan 0.000 0.224 288 P C 0.993 178.341 177.300 0.080 0.000 1.142 288 P CA 1.444 64.590 63.100 0.078 0.000 0.778 288 P CB -0.039 31.682 31.700 0.035 0.000 0.764 289 F N -1.862 118.081 119.950 -0.012 0.000 2.317 289 F HA 0.112 4.639 4.527 -0.000 0.000 0.290 289 F C 1.597 177.316 175.800 -0.135 0.000 1.075 289 F CA 0.756 58.704 58.000 -0.086 0.000 1.380 289 F CB -0.099 38.839 39.000 -0.102 0.000 1.093 289 F HN -0.282 nan 8.300 nan 0.000 0.524 290 F N 0.899 120.750 119.950 -0.165 0.000 2.780 290 F HA 0.174 4.701 4.527 -0.000 0.000 0.299 290 F C 1.097 176.662 175.800 -0.391 0.000 1.146 290 F CA 0.103 57.816 58.000 -0.477 0.000 1.428 290 F CB -0.485 37.833 39.000 -1.136 0.000 1.115 290 F HN -0.179 nan 8.300 nan 0.000 0.583 312 N N 0.731 119.281 118.700 -0.250 0.000 2.459 312 N HA -0.134 4.606 4.740 -0.000 0.000 0.181 312 N C 1.832 176.740 175.510 -1.004 0.000 1.046 312 N CA 1.700 54.399 53.050 -0.585 0.000 0.904 312 N CB 0.113 38.407 38.487 -0.321 0.000 0.964 312 N HN 0.528 nan 8.380 nan 0.000 0.444 313 W N 0.169 121.049 121.300 -0.700 0.000 2.640 313 W HA 0.315 4.975 4.660 -0.000 0.000 0.268 313 W C 1.771 177.990 176.519 -0.501 0.000 1.263 313 W CA -0.040 56.892 57.345 -0.689 0.000 1.344 313 W CB -0.727 28.540 29.460 -0.321 0.000 1.093 313 W HN 0.030 nan 8.180 nan 0.000 0.603 314 I N 1.490 121.793 120.570 -0.445 0.000 2.394 314 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 314 I C 2.843 178.666 176.117 -0.489 0.000 1.136 314 I CA 1.560 62.654 61.300 -0.343 0.000 1.425 314 I CB -1.010 36.828 38.000 -0.269 0.000 1.079 314 I HN 0.267 nan 8.210 nan 0.000 0.425 315 G N 0.075 108.325 108.800 -0.917 0.000 2.422 315 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 315 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 315 G C 1.588 176.182 174.900 -0.510 0.000 1.140 315 G CA 0.406 44.537 45.100 -1.615 0.000 0.775 315 G HN 0.409 nan 8.290 nan 0.000 0.545 316 Y N 0.290 120.369 120.300 -0.369 0.000 2.352 316 Y HA -0.120 4.430 4.550 -0.000 0.000 0.292 316 Y C 2.924 178.842 175.900 0.030 0.000 1.136 316 Y CA -0.054 58.027 58.100 -0.031 0.000 1.227 316 Y CB -0.043 38.383 38.460 -0.057 0.000 0.991 316 Y HN 0.029 nan 8.280 nan 0.000 0.545 317 V N 0.609 120.588 119.914 0.109 0.000 2.380 317 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 317 V C 2.108 178.291 176.094 0.149 0.000 1.063 317 V CA 2.174 64.527 62.300 0.088 0.000 1.055 317 V CB -1.572 30.256 31.823 0.008 0.000 0.657 317 V HN 0.657 nan 8.190 nan 0.000 0.455 318 N N -0.586 118.256 118.700 0.237 0.000 2.535 318 N HA 0.152 4.892 4.740 -0.000 0.000 0.203 318 N C 1.569 177.253 175.510 0.290 0.000 1.301 318 N CA 1.137 54.382 53.050 0.324 0.000 0.859 318 N CB -0.683 38.148 38.487 0.573 0.000 1.055 318 N HN 0.736 nan 8.380 nan 0.000 0.457 319 S N -1.088 114.744 115.700 0.221 0.000 2.492 319 S HA 0.441 4.911 4.470 -0.000 0.000 0.218 319 S C 1.737 176.402 174.600 0.109 0.000 1.016 319 S CA 0.779 59.075 58.200 0.160 0.000 0.916 319 S CB 0.246 63.525 63.200 0.133 0.000 0.791 319 S HN 0.694 nan 8.310 nan 0.000 0.513 320 G N -1.191 107.672 108.800 0.104 0.000 4.100 320 G HA2 0.468 4.428 3.960 -0.000 0.000 0.294 320 G HA3 0.468 4.428 3.960 -0.000 0.000 0.294 320 G C 0.335 175.284 174.900 0.082 0.000 1.040 320 G CA 0.765 45.911 45.100 0.077 0.000 0.829 320 G HN 0.551 nan 8.290 nan 0.000 0.505 321 F N -0.113 119.900 119.950 0.104 0.000 2.680 321 F HA 0.227 4.754 4.527 -0.000 0.000 0.290 321 F C 2.028 177.888 175.800 0.101 0.000 1.114 321 F CA 0.442 58.502 58.000 0.102 0.000 1.333 321 F CB -0.251 38.821 39.000 0.120 0.000 1.091 321 F HN 0.189 nan 8.300 nan 0.000 0.606 322 N N 1.008 119.769 118.700 0.103 0.000 2.148 322 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 322 N C -0.856 174.715 175.510 0.103 0.000 1.031 322 N CA 1.679 54.781 53.050 0.087 0.000 0.848 322 N CB -1.411 37.116 38.487 0.067 0.000 1.005 322 N HN 0.397 nan 8.380 nan 0.000 0.427 323 P HA -0.004 nan 4.420 nan 0.000 0.247 323 P C 1.244 178.669 177.300 0.208 0.000 1.225 323 P CA 0.549 63.775 63.100 0.211 0.000 0.768 323 P CB 0.038 31.853 31.700 0.191 0.000 1.020 324 L N -1.235 120.070 121.223 0.136 0.000 2.388 324 L HA 0.161 4.501 4.340 -0.000 0.000 0.209 324 L C 2.553 179.486 176.870 0.105 0.000 1.061 324 L CA 0.494 55.398 54.840 0.108 0.000 0.834 324 L CB -0.225 41.879 42.059 0.075 0.000 1.029 324 L HN -0.236 nan 8.230 nan 0.000 0.473 325 I N -1.882 118.745 120.570 0.094 0.000 3.419 325 I HA -0.005 4.165 4.170 -0.000 0.000 0.286 325 I C 2.472 178.627 176.117 0.064 0.000 1.268 325 I CA 1.420 62.763 61.300 0.072 0.000 1.414 325 I CB -2.100 35.938 38.000 0.062 0.000 1.074 325 I HN 0.452 nan 8.210 nan 0.000 0.457 326 Y N -1.792 118.556 120.300 0.080 0.000 2.546 326 Y HA 0.070 4.620 4.550 -0.000 0.000 0.287 326 Y C 2.564 178.481 175.900 0.029 0.000 1.158 326 Y CA 1.258 59.370 58.100 0.019 0.000 1.307 326 Y CB -1.033 37.407 38.460 -0.033 0.000 1.036 326 Y HN 0.593 nan 8.280 nan 0.000 0.532 327 C N -0.913 118.480 119.300 0.154 0.000 2.631 327 C HA 0.034 4.494 4.460 -0.000 0.000 0.283 327 C C 1.945 176.987 174.990 0.086 0.000 1.295 327 C CA 0.522 59.656 59.018 0.193 0.000 1.697 327 C CB -0.721 27.153 27.740 0.223 0.000 2.128 327 C HN 0.640 nan 8.230 nan 0.000 0.503 328 R N 0.687 121.228 120.500 0.068 0.000 3.541 328 R HA 0.191 4.531 4.340 -0.000 0.000 0.277 328 R C 0.443 176.759 176.300 0.027 0.000 1.539 328 R CA 0.029 56.153 56.100 0.041 0.000 1.338 328 R CB 0.127 30.450 30.300 0.039 0.000 1.343 328 R HN 0.490 nan 8.270 nan 0.000 0.623 329 S N -0.644 115.065 115.700 0.015 0.000 4.428 329 S HA 0.157 4.627 4.470 -0.000 0.000 0.199 329 S C -2.337 172.252 174.600 -0.017 0.000 1.156 329 S CA -0.131 58.072 58.200 0.005 0.000 1.134 329 S CB 0.405 63.614 63.200 0.016 0.000 1.531 329 S HN 0.301 nan 8.310 nan 0.000 0.551 330 P HA 0.391 nan 4.420 nan 0.000 0.292 330 P C -0.159 177.081 177.300 -0.100 0.000 1.304 330 P CA -0.252 62.807 63.100 -0.068 0.000 0.848 330 P CB 0.986 32.639 31.700 -0.078 0.000 1.260 331 D N -0.196 120.136 120.400 -0.114 0.000 2.190 331 D HA -0.237 4.403 4.640 -0.000 0.000 0.200 331 D C 1.999 178.176 176.300 -0.205 0.000 0.992 331 D CA 1.483 55.404 54.000 -0.132 0.000 0.854 331 D CB -0.490 40.236 40.800 -0.122 0.000 0.936 331 D HN 0.340 nan 8.370 nan 0.000 0.462 332 F N 2.171 121.935 119.950 -0.309 0.000 2.101 332 F HA -0.326 4.201 4.527 -0.000 0.000 0.298 332 F C 2.488 177.939 175.800 -0.582 0.000 1.076 332 F CA 2.208 59.835 58.000 -0.621 0.000 1.248 332 F CB -1.188 37.298 39.000 -0.857 0.000 0.999 332 F HN 0.057 nan 8.300 nan 0.000 0.488 333 R N 0.280 120.642 120.500 -0.229 0.000 2.271 333 R HA -0.263 4.077 4.340 -0.000 0.000 0.235 333 R C 2.227 178.606 176.300 0.132 0.000 1.112 333 R CA 2.781 58.923 56.100 0.070 0.000 0.886 333 R CB -1.414 28.900 30.300 0.024 0.000 0.934 333 R HN 0.663 nan 8.270 nan 0.000 0.420 334 I N 0.003 120.574 120.570 0.003 0.000 2.202 334 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 334 I C 2.547 178.637 176.117 -0.045 0.000 1.091 334 I CA 1.178 62.474 61.300 -0.006 0.000 1.368 334 I CB -0.592 37.374 38.000 -0.057 0.000 1.058 334 I HN 0.304 nan 8.210 nan 0.000 0.410 335 A N 1.894 124.606 122.820 -0.179 0.000 1.969 335 A HA -0.284 4.036 4.320 -0.000 0.000 0.223 335 A C 2.149 179.636 177.584 -0.162 0.000 1.218 335 A CA 2.710 54.552 52.037 -0.325 0.000 0.667 335 A CB -1.149 17.627 19.000 -0.373 0.000 0.826 335 A HN 0.721 nan 8.150 nan 0.000 0.472 336 F N -3.653 116.219 119.950 -0.130 0.000 2.740 336 F HA 0.316 4.843 4.527 0.000 0.000 0.304 336 F C 2.011 177.794 175.800 -0.028 0.000 1.098 336 F CA 0.414 58.383 58.000 -0.051 0.000 1.258 336 F CB -0.071 38.923 39.000 -0.009 0.000 1.061 336 F HN 0.238 nan 8.300 nan 0.000 0.598 337 Q N 1.577 121.645 119.800 0.446 0.000 2.230 337 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 337 Q C 1.354 177.381 176.000 0.045 0.000 0.963 337 Q CA 1.489 57.329 55.803 0.062 0.000 0.866 337 Q CB 0.100 28.899 28.738 0.103 0.000 0.931 337 Q HN 0.577 nan 8.270 nan 0.000 0.452 338 E N 0.009 120.251 120.200 0.069 0.000 2.472 338 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 338 E C 1.726 178.354 176.600 0.047 0.000 1.033 338 E CA 0.105 56.526 56.400 0.034 0.000 0.886 338 E CB 0.253 29.961 29.700 0.013 0.000 0.944 338 E HN 0.332 nan 8.360 nan 0.000 0.492 339 L N -1.142 120.126 121.223 0.075 0.000 2.201 339 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 339 L C 1.203 178.132 176.870 0.099 0.000 1.105 339 L CA 1.418 56.339 54.840 0.134 0.000 0.775 339 L CB -0.463 41.726 42.059 0.218 0.000 0.913 339 L HN -0.033 nan 8.230 nan 0.000 0.440 340 L N 2.607 123.862 121.223 0.054 0.000 2.533 340 L HA 0.129 4.468 4.340 -0.000 0.000 0.239 340 L C 0.535 177.419 176.870 0.023 0.000 1.376 340 L CA -0.418 54.438 54.840 0.027 0.000 1.240 340 L CB -0.968 41.086 42.059 -0.008 0.000 1.487 340 L HN 0.687 nan 8.230 nan 0.000 0.419 341 C N 0.380 119.702 119.300 0.037 0.000 3.349 341 C HA -0.206 4.254 4.460 -0.000 0.000 0.275 341 C C 0.522 175.524 174.990 0.021 0.000 1.322 341 C CA -1.411 57.624 59.018 0.030 0.000 2.261 341 C CB -2.768 24.984 27.740 0.021 0.000 1.446 341 C HN 0.674 nan 8.230 nan 0.000 0.533 342 L N -0.648 120.590 121.223 0.024 0.000 3.181 342 L HA -0.205 4.135 4.340 -0.000 0.000 0.569 342 L C 1.706 178.581 176.870 0.008 0.000 1.002 342 L CA 1.689 56.539 54.840 0.016 0.000 1.276 342 L CB -1.415 40.652 42.059 0.014 0.000 1.285 342 L HN 1.017 nan 8.230 nan 0.000 0.642 343 R N 4.463 124.966 120.500 0.005 0.000 2.280 343 R HA -0.080 4.260 4.340 -0.000 0.000 0.209 343 R C 2.018 178.316 176.300 -0.003 0.000 1.059 343 R CA 2.711 58.808 56.100 -0.004 0.000 0.847 343 R CB -0.037 30.258 30.300 -0.008 0.000 0.763 343 R HN 0.730 nan 8.270 nan 0.000 0.452 344 R N -2.158 118.341 120.500 -0.001 0.000 3.199 344 R HA 0.172 4.512 4.340 -0.000 0.000 0.158 344 R C 1.657 177.957 176.300 0.001 0.000 1.302 344 R CA 0.504 56.603 56.100 -0.001 0.000 1.139 344 R CB -0.319 29.980 30.300 -0.003 0.000 1.304 344 R HN 0.332 nan 8.270 nan 0.000 0.483 345 S N 1.061 116.763 115.700 0.003 0.000 2.795 345 S HA -0.041 4.429 4.470 -0.000 0.000 0.236 345 S C 0.607 175.208 174.600 0.002 0.000 0.973 345 S CA 0.475 58.677 58.200 0.002 0.000 0.982 345 S CB -0.486 62.716 63.200 0.004 0.000 0.786 345 S HN 0.352 nan 8.310 nan 0.000 0.538 346 S N 2.118 117.820 115.700 0.003 0.000 3.593 346 S HA 0.155 4.625 4.470 -0.000 0.000 0.224 346 S C 0.758 175.359 174.600 0.002 0.000 1.333 346 S CA -0.258 57.944 58.200 0.003 0.000 1.164 346 S CB -1.197 62.007 63.200 0.005 0.000 1.281 346 S HN 0.584 nan 8.310 nan 0.000 0.457 347 L N -0.322 120.901 121.223 0.000 0.000 3.843 347 L HA -0.206 4.134 4.340 -0.000 0.000 0.411 347 L C 0.904 177.774 176.870 0.000 0.000 1.205 347 L CA 0.944 55.784 54.840 -0.001 0.000 0.945 347 L CB -2.813 39.246 42.059 -0.001 0.000 1.929 347 L HN 0.621 nan 8.230 nan 0.000 0.934 348 K N 0.000 120.400 120.400 0.000 0.000 2.780 348 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 348 K CA 0.000 56.287 56.287 0.000 0.000 0.838 348 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543