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 1r88_1_B DATA FIRST_RESID 33 DATA SEQUENCE AAPYENLMVP SPSMGRDIPV AFLAGGPHAV YLLDAFNAGP DVSNWVTAGN DATA SEQUENCE AMNTLAGKGI SVVAPAGGAY SMYTNWEQDG SKQWDTFLSA ELPDWLAANR DATA SEQUENCE GLAPGGHAAV GAAQGGYGAM ALAAFHPDRF GFAGSMSGFL YPSNTTTNGA DATA SEQUENCE IAAGMQQFGG VDTNGMWGAP QLGRWKWHDP WVHASLLAQN NTRVWVWSPT DATA SEQUENCE NPGASDPAAM IGQAAEAMGN SRMFYNQYRS VGGHNGHFDF PASGDNGWGS DATA SEQUENCE WAPQLGAMSG DIVGAIR 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.597 177.584 0.022 0.000 1.274 33 A CA 0.000 52.049 52.037 0.020 0.000 0.836 33 A CB 0.000 19.020 19.000 0.034 0.000 0.831 34 A N 0.279 123.124 122.820 0.042 0.000 2.530 34 A HA 0.644 4.964 4.320 -0.000 0.000 0.297 34 A C -3.210 174.413 177.584 0.065 0.000 1.059 34 A CA -0.774 51.287 52.037 0.040 0.000 0.782 34 A CB 0.035 19.057 19.000 0.037 0.000 1.301 34 A HN 0.240 nan 8.150 nan 0.000 0.394 35 P HA 0.437 nan 4.420 nan 0.000 0.265 35 P C -0.929 176.393 177.300 0.037 0.000 1.193 35 P CA 0.614 63.691 63.100 -0.038 0.000 0.765 35 P CB -0.077 31.596 31.700 -0.044 0.000 0.823 36 Y N -1.821 118.461 120.300 -0.030 0.000 2.609 36 Y HA 0.527 5.077 4.550 -0.000 0.000 0.342 36 Y C -0.409 175.496 175.900 0.009 0.000 1.058 36 Y CA -1.532 56.544 58.100 -0.041 0.000 1.055 36 Y CB 1.172 39.600 38.460 -0.054 0.000 1.292 36 Y HN 0.239 nan 8.280 nan 0.000 0.476 37 E N 1.953 122.284 120.200 0.218 0.000 2.316 37 E HA 0.123 4.472 4.350 -0.000 0.000 0.275 37 E C -0.795 175.960 176.600 0.258 0.000 1.029 37 E CA -0.405 56.113 56.400 0.196 0.000 0.871 37 E CB 0.492 30.388 29.700 0.326 0.000 1.022 37 E HN 0.504 nan 8.360 nan 0.000 0.418 38 N N 4.416 123.176 118.700 0.101 0.000 3.034 38 N HA 0.120 4.860 4.740 -0.000 0.000 0.265 38 N C -0.277 175.284 175.510 0.086 0.000 1.166 38 N CA 0.027 53.147 53.050 0.117 0.000 1.081 38 N CB 0.229 38.733 38.487 0.027 0.000 1.378 38 N HN 0.278 nan 8.380 nan 0.000 0.520 39 L N 0.948 122.229 121.223 0.098 0.000 2.461 39 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 39 L C 0.846 177.667 176.870 -0.082 0.000 1.197 39 L CA 0.266 55.102 54.840 -0.007 0.000 0.836 39 L CB 0.385 42.382 42.059 -0.102 0.000 1.105 39 L HN 0.139 nan 8.230 nan 0.000 0.477 40 M N 3.557 123.076 119.600 -0.137 0.000 2.065 40 M HA 0.271 4.751 4.480 -0.000 0.000 0.332 40 M C -0.865 175.249 176.300 -0.309 0.000 0.988 40 M CA -0.465 54.738 55.300 -0.161 0.000 0.944 40 M CB 1.047 33.596 32.600 -0.085 0.000 1.357 40 M HN 0.179 nan 8.290 nan 0.000 0.388 41 V N 5.647 125.301 119.914 -0.433 0.000 2.408 41 V HA 0.269 4.389 4.120 -0.000 0.000 0.267 41 V C -1.981 173.916 176.094 -0.328 0.000 1.047 41 V CA -1.452 60.433 62.300 -0.692 0.000 0.937 41 V CB 0.861 32.281 31.823 -0.673 0.000 0.999 41 V HN 0.513 nan 8.190 nan 0.000 0.472 42 P HA 0.062 nan 4.420 nan 0.000 0.265 42 P C -0.311 176.978 177.300 -0.018 0.000 1.193 42 P CA 0.260 63.303 63.100 -0.094 0.000 0.765 42 P CB 0.566 32.267 31.700 0.002 0.000 0.823 43 S N 4.027 119.671 115.700 -0.094 0.000 2.532 43 S HA 0.397 4.866 4.470 -0.000 0.000 0.256 43 S C -1.738 172.825 174.600 -0.060 0.000 1.298 43 S CA -1.905 56.258 58.200 -0.061 0.000 1.166 43 S CB 0.105 63.078 63.200 -0.377 0.000 1.022 43 S HN 0.145 nan 8.310 nan 0.000 0.480 44 P HA -0.102 nan 4.420 nan 0.000 0.217 44 P C 1.368 178.660 177.300 -0.012 0.000 1.151 44 P CA 1.160 64.261 63.100 0.002 0.000 0.849 44 P CB 0.155 31.874 31.700 0.032 0.000 0.787 45 S N -1.520 114.178 115.700 -0.002 0.000 2.402 45 S HA -0.035 4.435 4.470 -0.000 0.000 0.229 45 S C 1.736 176.302 174.600 -0.057 0.000 1.021 45 S CA 1.160 59.358 58.200 -0.004 0.000 0.974 45 S CB -0.656 62.563 63.200 0.032 0.000 0.800 45 S HN 0.196 nan 8.310 nan 0.000 0.484 46 M N 0.019 119.539 119.600 -0.134 0.000 2.509 46 M HA 0.185 4.665 4.480 -0.000 0.000 0.250 46 M C 1.350 177.562 176.300 -0.148 0.000 1.132 46 M CA 0.388 55.574 55.300 -0.192 0.000 1.080 46 M CB 0.232 32.611 32.600 -0.369 0.000 1.408 46 M HN 0.443 nan 8.290 nan 0.000 0.484 47 G N 3.157 111.889 108.800 -0.112 0.000 2.176 47 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 47 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 47 G C 0.004 174.845 174.900 -0.099 0.000 1.024 47 G CA 0.738 45.788 45.100 -0.083 0.000 0.755 47 G HN 0.598 nan 8.290 nan 0.000 0.507 48 R N -1.815 118.601 120.500 -0.140 0.000 2.733 48 R HA 0.587 4.927 4.340 -0.000 0.000 0.272 48 R C -1.860 174.330 176.300 -0.184 0.000 1.029 48 R CA -1.066 54.949 56.100 -0.142 0.000 0.888 48 R CB 0.539 30.754 30.300 -0.142 0.000 1.251 48 R HN -0.059 nan 8.270 nan 0.000 0.464 49 D N 1.290 121.597 120.400 -0.155 0.000 2.304 49 D HA 0.296 4.936 4.640 -0.000 0.000 0.250 49 D C -0.086 176.082 176.300 -0.220 0.000 1.107 49 D CA -0.064 53.830 54.000 -0.177 0.000 0.885 49 D CB 0.954 41.681 40.800 -0.122 0.000 1.192 49 D HN 0.295 nan 8.370 nan 0.000 0.436 50 I N 3.631 124.026 120.570 -0.293 0.000 2.321 50 I HA 0.234 4.403 4.170 -0.000 0.000 0.291 50 I C -2.243 173.799 176.117 -0.125 0.000 0.998 50 I CA -2.786 58.342 61.300 -0.286 0.000 1.227 50 I CB 0.946 38.565 38.000 -0.635 0.000 1.368 50 I HN -0.059 nan 8.210 nan 0.000 0.466 51 P HA 0.157 nan 4.420 nan 0.000 0.271 51 P C -0.633 176.696 177.300 0.048 0.000 1.226 51 P CA 0.011 63.113 63.100 0.003 0.000 0.765 51 P CB 0.666 32.385 31.700 0.032 0.000 0.835 52 V N 3.256 123.192 119.914 0.037 0.000 2.447 52 V HA 0.510 4.629 4.120 -0.000 0.000 0.292 52 V C 0.206 176.368 176.094 0.112 0.000 1.021 52 V CA -1.070 61.264 62.300 0.057 0.000 0.850 52 V CB 1.553 33.371 31.823 -0.007 0.000 1.005 52 V HN 0.601 nan 8.190 nan 0.000 0.426 53 A N 5.205 128.095 122.820 0.116 0.000 2.454 53 A HA 0.676 4.996 4.320 -0.000 0.000 0.260 53 A C -0.883 176.789 177.584 0.147 0.000 1.106 53 A CA 0.183 52.306 52.037 0.143 0.000 0.780 53 A CB -0.091 18.820 19.000 -0.148 0.000 1.044 53 A HN 0.920 nan 8.150 nan 0.000 0.498 54 F N 3.575 123.579 119.950 0.090 0.000 2.579 54 F HA 0.543 5.070 4.527 -0.001 0.000 0.325 54 F C -1.409 174.450 175.800 0.099 0.000 1.162 54 F CA -1.352 56.679 58.000 0.051 0.000 0.946 54 F CB 1.637 40.684 39.000 0.078 0.000 1.211 54 F HN 0.423 nan 8.300 nan 0.000 0.447 55 L N 6.618 127.522 121.223 -0.532 0.000 2.276 55 L HA 0.809 5.148 4.340 -0.000 0.000 0.286 55 L C -0.373 175.997 176.870 -0.834 0.000 1.024 55 L CA -0.420 54.093 54.840 -0.545 0.000 0.826 55 L CB 0.921 42.832 42.059 -0.246 0.000 1.211 55 L HN 0.753 nan 8.230 nan 0.000 0.422 56 A N 3.526 125.794 122.820 -0.919 0.000 2.492 56 A HA 0.551 4.870 4.320 -0.000 0.000 0.254 56 A C 0.913 178.361 177.584 -0.228 0.000 1.091 56 A CA 0.443 52.148 52.037 -0.553 0.000 0.768 56 A CB 0.035 18.890 19.000 -0.242 0.000 1.028 56 A HN 1.063 nan 8.150 nan 0.000 0.498 57 G N 1.002 109.734 108.800 -0.114 0.000 4.162 57 G HA2 0.581 4.541 3.960 -0.000 0.000 0.252 57 G HA3 0.581 4.541 3.960 -0.000 0.000 0.252 57 G C 0.343 175.233 174.900 -0.017 0.000 1.064 57 G CA 0.730 45.792 45.100 -0.062 0.000 0.850 57 G HN 2.013 nan 8.290 nan 0.000 0.454 58 G N -0.115 108.693 108.800 0.013 0.000 2.361 58 G HA2 0.354 4.313 3.960 -0.000 0.000 0.305 58 G HA3 0.354 4.313 3.960 -0.000 0.000 0.305 58 G C -2.353 172.559 174.900 0.020 0.000 1.367 58 G CA 0.018 45.125 45.100 0.012 0.000 0.951 58 G HN -0.101 nan 8.290 nan 0.000 0.615 59 P HA 0.013 nan 4.420 nan 0.000 0.223 59 P C 0.244 177.403 177.300 -0.235 0.000 1.151 59 P CA 1.019 64.012 63.100 -0.179 0.000 0.787 59 P CB 0.010 31.507 31.700 -0.339 0.000 0.788 60 H N -0.112 118.995 119.070 0.062 0.000 2.472 60 H HA 0.642 5.198 4.556 -0.000 0.000 0.338 60 H C -0.051 175.395 175.328 0.196 0.000 1.133 60 H CA -0.846 55.240 56.048 0.063 0.000 1.216 60 H CB 1.907 31.618 29.762 -0.085 0.000 1.497 60 H HN 0.005 nan 8.280 nan 0.000 0.500 61 A N 2.303 125.457 122.820 0.556 0.000 2.423 61 A HA 0.504 4.824 4.320 -0.000 0.000 0.304 61 A C -0.799 176.964 177.584 0.299 0.000 1.104 61 A CA -0.734 51.532 52.037 0.380 0.000 0.757 61 A CB 1.886 21.138 19.000 0.419 0.000 1.313 61 A HN 0.454 nan 8.150 nan 0.000 0.423 62 V N 2.154 122.172 119.914 0.173 0.000 2.370 62 V HA 0.563 4.683 4.120 -0.000 0.000 0.283 62 V C -1.607 174.611 176.094 0.207 0.000 1.023 62 V CA -0.528 61.828 62.300 0.093 0.000 0.857 62 V CB 0.767 32.515 31.823 -0.125 0.000 0.985 62 V HN 0.669 nan 8.190 nan 0.000 0.443 63 Y N 6.681 126.956 120.300 -0.041 0.000 2.365 63 Y HA 0.508 5.058 4.550 -0.001 0.000 0.340 63 Y C 0.289 176.048 175.900 -0.235 0.000 1.016 63 Y CA -1.029 57.018 58.100 -0.089 0.000 1.196 63 Y CB 1.117 39.560 38.460 -0.028 0.000 1.167 63 Y HN 0.472 nan 8.280 nan 0.000 0.509 64 L N 5.655 126.771 121.223 -0.178 0.000 2.272 64 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 64 L C -0.675 176.073 176.870 -0.204 0.000 1.032 64 L CA -0.433 54.146 54.840 -0.435 0.000 0.810 64 L CB 0.990 42.611 42.059 -0.730 0.000 1.205 64 L HN 0.401 nan 8.230 nan 0.000 0.422 65 L N 2.860 124.006 121.223 -0.128 0.000 2.313 65 L HA 0.425 4.765 4.340 -0.000 0.000 0.283 65 L C -0.050 176.997 176.870 0.295 0.000 1.013 65 L CA -0.692 54.043 54.840 -0.176 0.000 0.816 65 L CB 1.886 43.605 42.059 -0.568 0.000 1.236 65 L HN 0.529 nan 8.230 nan 0.000 0.419 66 D N 1.454 122.060 120.400 0.344 0.000 2.371 66 D HA 0.346 4.985 4.640 -0.000 0.000 0.242 66 D C 0.117 176.486 176.300 0.114 0.000 1.218 66 D CA 0.077 54.262 54.000 0.307 0.000 0.945 66 D CB 1.657 42.603 40.800 0.244 0.000 1.137 66 D HN 0.604 nan 8.370 nan 0.000 0.464 67 A N 1.225 124.045 122.820 -0.001 0.000 2.262 67 A HA 0.162 4.481 4.320 -0.000 0.000 0.273 67 A C 1.254 178.733 177.584 -0.176 0.000 1.202 67 A CA -0.123 51.839 52.037 -0.126 0.000 0.811 67 A CB -0.216 18.780 19.000 -0.006 0.000 1.159 67 A HN 0.627 nan 8.150 nan 0.000 0.505 68 F N 0.371 120.220 119.950 -0.169 0.000 2.126 68 F HA -0.167 4.359 4.527 -0.000 0.000 0.299 68 F C 1.760 177.076 175.800 -0.806 0.000 1.096 68 F CA 1.935 59.683 58.000 -0.420 0.000 1.255 68 F CB -0.190 38.651 39.000 -0.265 0.000 0.997 68 F HN 0.631 nan 8.300 nan 0.000 0.479 69 N N 0.978 119.507 118.700 -0.285 0.000 3.303 69 N HA 0.217 4.957 4.740 -0.000 0.000 0.304 69 N C -0.444 175.005 175.510 -0.102 0.000 1.302 69 N CA 0.152 53.053 53.050 -0.250 0.000 1.213 69 N CB -0.533 37.980 38.487 0.042 0.000 1.481 69 N HN 0.070 nan 8.380 nan 0.000 0.546 70 A N 0.078 122.787 122.820 -0.185 0.000 2.425 70 A HA 0.560 4.880 4.320 -0.000 0.000 0.249 70 A C 1.007 178.577 177.584 -0.024 0.000 1.084 70 A CA -0.237 51.759 52.037 -0.068 0.000 0.781 70 A CB -0.121 18.803 19.000 -0.126 0.000 1.019 70 A HN 0.528 nan 8.150 nan 0.000 0.490 71 G N 2.438 111.245 108.800 0.011 0.000 2.313 71 G HA2 0.377 4.337 3.960 -0.000 0.000 0.250 71 G HA3 0.377 4.337 3.960 -0.000 0.000 0.250 71 G C -1.505 173.409 174.900 0.025 0.000 1.281 71 G CA -0.608 44.499 45.100 0.013 0.000 0.917 71 G HN 0.510 nan 8.290 nan 0.000 0.501 72 P HA -0.028 nan 4.420 nan 0.000 0.217 72 P C 0.881 178.206 177.300 0.043 0.000 1.151 72 P CA 1.061 64.183 63.100 0.037 0.000 0.828 72 P CB 0.501 32.220 31.700 0.032 0.000 0.788 73 D N -1.688 118.734 120.400 0.037 0.000 2.463 73 D HA 0.100 4.740 4.640 -0.000 0.000 0.237 73 D C 0.264 176.596 176.300 0.053 0.000 1.013 73 D CA 0.622 54.645 54.000 0.038 0.000 0.910 73 D CB 0.834 41.651 40.800 0.028 0.000 1.080 73 D HN -0.007 nan 8.370 nan 0.000 0.498 74 V N 1.095 121.037 119.914 0.048 0.000 2.577 74 V HA 0.227 4.347 4.120 -0.000 0.000 0.303 74 V C 0.074 176.188 176.094 0.033 0.000 1.042 74 V CA -1.016 61.318 62.300 0.056 0.000 0.872 74 V CB 2.044 33.903 31.823 0.060 0.000 0.998 74 V HN -0.032 nan 8.190 nan 0.000 0.423 75 S N 3.381 119.108 115.700 0.045 0.000 2.552 75 S HA 0.045 4.514 4.470 -0.000 0.000 0.289 75 S C 1.332 175.911 174.600 -0.034 0.000 1.304 75 S CA -0.266 57.966 58.200 0.053 0.000 1.063 75 S CB 0.239 63.509 63.200 0.116 0.000 0.848 75 S HN 0.750 nan 8.310 nan 0.000 0.499 76 N N 3.457 122.092 118.700 -0.108 0.000 2.364 76 N HA -0.091 4.648 4.740 -0.000 0.000 0.183 76 N C 1.117 176.196 175.510 -0.718 0.000 1.022 76 N CA 0.938 53.732 53.050 -0.426 0.000 0.883 76 N CB -0.292 37.924 38.487 -0.451 0.000 0.965 76 N HN 0.792 nan 8.380 nan 0.000 0.438 77 W N 0.862 121.962 121.300 -0.333 0.000 2.350 77 W HA -0.122 4.538 4.660 -0.000 0.000 0.289 77 W C 2.089 178.461 176.519 -0.245 0.000 1.215 77 W CA 0.448 57.653 57.345 -0.234 0.000 1.236 77 W CB -0.154 29.290 29.460 -0.026 0.000 1.130 77 W HN -0.150 nan 8.180 nan 0.000 0.541 78 V N -0.140 119.768 119.914 -0.010 0.000 2.346 78 V HA -0.264 3.855 4.120 -0.000 0.000 0.244 78 V C 2.342 178.373 176.094 -0.105 0.000 1.037 78 V CA 2.407 64.659 62.300 -0.079 0.000 1.029 78 V CB -1.306 30.448 31.823 -0.115 0.000 0.663 78 V HN 0.315 nan 8.190 nan 0.000 0.454 79 T N -1.047 113.406 114.554 -0.168 0.000 2.781 79 T HA 0.077 4.427 4.350 -0.000 0.000 0.252 79 T C 1.878 176.429 174.700 -0.249 0.000 1.039 79 T CA 1.140 63.139 62.100 -0.168 0.000 1.147 79 T CB -0.420 68.356 68.868 -0.153 0.000 0.865 79 T HN 0.386 nan 8.240 nan 0.000 0.423 80 A N 1.085 123.618 122.820 -0.478 0.000 2.081 80 A HA 0.530 4.850 4.320 -0.000 0.000 0.214 80 A C 2.414 179.705 177.584 -0.488 0.000 1.158 80 A CA 0.891 52.583 52.037 -0.574 0.000 0.724 80 A CB -0.895 17.494 19.000 -1.019 0.000 0.826 80 A HN 0.617 nan 8.150 nan 0.000 0.463 81 G N -1.121 107.363 108.800 -0.527 0.000 2.939 81 G HA2 0.044 4.004 3.960 -0.000 0.000 0.210 81 G HA3 0.044 4.004 3.960 -0.000 0.000 0.210 81 G C 0.533 175.520 174.900 0.144 0.000 1.160 81 G CA 0.434 45.476 45.100 -0.097 0.000 0.770 81 G HN 0.622 nan 8.290 nan 0.000 0.543 82 N N -0.624 118.088 118.700 0.021 0.000 2.721 82 N HA -0.281 4.459 4.740 -0.000 0.000 0.249 82 N C 1.517 177.060 175.510 0.056 0.000 1.072 82 N CA 0.243 53.312 53.050 0.032 0.000 0.710 82 N CB -0.707 37.800 38.487 0.035 0.000 0.993 82 N HN 0.379 nan 8.380 nan 0.000 0.547 83 A N 0.238 123.103 122.820 0.075 0.000 1.898 83 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 83 A C 2.211 179.761 177.584 -0.058 0.000 1.181 83 A CA 1.168 53.225 52.037 0.034 0.000 0.620 83 A CB -0.122 18.898 19.000 0.034 0.000 0.819 83 A HN 0.426 nan 8.150 nan 0.000 0.442 84 M N -0.427 119.125 119.600 -0.080 0.000 2.254 84 M HA -0.072 4.407 4.480 -0.000 0.000 0.265 84 M C 1.828 178.097 176.300 -0.052 0.000 1.066 84 M CA 1.495 56.739 55.300 -0.094 0.000 1.123 84 M CB -1.770 30.766 32.600 -0.107 0.000 1.388 84 M HN 0.620 nan 8.290 nan 0.000 0.425 85 N N 0.039 118.722 118.700 -0.029 0.000 2.106 85 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 85 N C 1.488 176.981 175.510 -0.028 0.000 1.029 85 N CA 1.932 54.970 53.050 -0.019 0.000 0.848 85 N CB 0.107 38.591 38.487 -0.006 0.000 1.007 85 N HN 0.217 nan 8.380 nan 0.000 0.423 86 T N 0.064 114.601 114.554 -0.028 0.000 2.777 86 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 86 T C 1.498 176.158 174.700 -0.068 0.000 1.040 86 T CA 0.947 63.025 62.100 -0.038 0.000 1.141 86 T CB -0.072 68.782 68.868 -0.023 0.000 0.868 86 T HN 0.186 nan 8.240 nan 0.000 0.444 87 L N 0.087 121.259 121.223 -0.085 0.000 2.616 87 L HA 0.420 4.760 4.340 -0.000 0.000 0.229 87 L C 1.181 177.995 176.870 -0.094 0.000 1.110 87 L CA -0.510 54.264 54.840 -0.109 0.000 0.884 87 L CB -0.198 41.776 42.059 -0.143 0.000 1.115 87 L HN 0.095 nan 8.230 nan 0.000 0.481 88 A N 0.169 122.943 122.820 -0.076 0.000 2.445 88 A HA 0.431 4.751 4.320 -0.000 0.000 0.242 88 A C 1.415 178.964 177.584 -0.058 0.000 1.075 88 A CA 0.606 52.602 52.037 -0.068 0.000 0.777 88 A CB -0.132 18.837 19.000 -0.052 0.000 1.013 88 A HN 0.513 nan 8.150 nan 0.000 0.493 89 G N 0.892 109.659 108.800 -0.056 0.000 2.179 89 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 89 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 89 G C 0.483 175.356 174.900 -0.046 0.000 1.010 89 G CA 0.900 45.973 45.100 -0.046 0.000 0.736 89 G HN 0.832 nan 8.290 nan 0.000 0.513 90 K N -0.612 119.755 120.400 -0.056 0.000 2.387 90 K HA 0.427 4.747 4.320 -0.000 0.000 0.203 90 K C 1.739 178.308 176.600 -0.051 0.000 1.030 90 K CA 0.292 56.544 56.287 -0.058 0.000 1.099 90 K CB 0.674 33.127 32.500 -0.078 0.000 0.863 90 K HN 1.207 nan 8.250 nan 0.000 0.529 91 G N 2.430 111.204 108.800 -0.042 0.000 2.157 91 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.248 91 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.248 91 G C 0.087 174.979 174.900 -0.014 0.000 0.979 91 G CA 0.454 45.538 45.100 -0.027 0.000 0.650 91 G HN 0.404 nan 8.290 nan 0.000 0.529 92 I N -2.388 118.166 120.570 -0.026 0.000 2.785 92 I HA 0.853 5.023 4.170 -0.000 0.000 0.302 92 I C 0.209 176.321 176.117 -0.008 0.000 1.069 92 I CA -1.212 60.089 61.300 0.002 0.000 1.045 92 I CB 2.062 40.050 38.000 -0.020 0.000 1.236 92 I HN -0.045 nan 8.210 nan 0.000 0.429 93 S N 2.600 118.331 115.700 0.051 0.000 2.603 93 S HA 0.551 5.020 4.470 -0.000 0.000 0.268 93 S C -0.190 174.430 174.600 0.035 0.000 1.317 93 S CA -0.594 57.630 58.200 0.040 0.000 1.012 93 S CB 1.624 64.962 63.200 0.230 0.000 0.926 93 S HN 0.447 nan 8.310 nan 0.000 0.539 94 V N 2.506 122.399 119.914 -0.035 0.000 2.448 94 V HA 0.528 4.647 4.120 -0.000 0.000 0.295 94 V C -0.647 175.466 176.094 0.032 0.000 1.025 94 V CA -0.586 61.687 62.300 -0.045 0.000 0.859 94 V CB 1.615 33.356 31.823 -0.138 0.000 0.988 94 V HN 0.628 nan 8.190 nan 0.000 0.431 95 V N 3.685 123.607 119.914 0.014 0.000 2.482 95 V HA 0.806 4.926 4.120 -0.000 0.000 0.295 95 V C 0.002 176.016 176.094 -0.134 0.000 1.026 95 V CA -0.373 61.902 62.300 -0.042 0.000 0.856 95 V CB 1.784 33.455 31.823 -0.254 0.000 1.001 95 V HN 0.998 nan 8.190 nan 0.000 0.424 96 A N 7.176 129.945 122.820 -0.086 0.000 2.702 96 A HA 0.803 5.123 4.320 -0.000 0.000 0.305 96 A C -2.884 174.714 177.584 0.023 0.000 1.213 96 A CA -1.451 50.557 52.037 -0.048 0.000 0.745 96 A CB 1.048 20.025 19.000 -0.039 0.000 1.161 96 A HN 0.525 nan 8.150 nan 0.000 0.445 97 P HA 0.419 nan 4.420 nan 0.000 0.276 97 P C 0.022 177.441 177.300 0.198 0.000 1.235 97 P CA 0.235 63.453 63.100 0.197 0.000 0.772 97 P CB 1.521 33.474 31.700 0.420 0.000 0.871 98 A N 2.350 125.286 122.820 0.192 0.000 2.269 98 A HA 0.705 5.025 4.320 -0.000 0.000 0.319 98 A C 1.135 178.850 177.584 0.220 0.000 1.110 98 A CA -0.056 52.074 52.037 0.154 0.000 0.847 98 A CB 0.014 19.076 19.000 0.102 0.000 1.161 98 A HN 0.766 nan 8.150 nan 0.000 0.497 99 G N -0.984 107.898 108.800 0.136 0.000 2.159 99 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.227 99 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.227 99 G C 0.814 175.813 174.900 0.164 0.000 0.986 99 G CA 0.483 45.679 45.100 0.161 0.000 0.651 99 G HN 1.897 nan 8.290 nan 0.000 0.523 100 G N 0.172 108.882 108.800 -0.150 0.000 3.591 100 G HA2 0.651 4.611 3.960 -0.000 0.000 0.282 100 G HA3 0.651 4.611 3.960 -0.000 0.000 0.282 100 G C 0.717 175.216 174.900 -0.668 0.000 1.238 100 G CA 1.088 45.753 45.100 -0.725 0.000 0.993 100 G HN 1.546 nan 8.290 nan 0.000 0.542 101 A N -0.018 122.604 122.820 -0.330 0.000 2.498 101 A HA 0.471 4.790 4.320 -0.000 0.000 0.239 101 A C 0.386 177.821 177.584 -0.248 0.000 1.068 101 A CA -0.211 51.602 52.037 -0.373 0.000 0.766 101 A CB -0.338 18.530 19.000 -0.219 0.000 1.003 101 A HN 0.941 nan 8.150 nan 0.000 0.497 102 Y N 1.006 121.272 120.300 -0.056 0.000 3.168 102 Y HA -0.290 4.260 4.550 -0.001 0.000 0.207 102 Y C 1.486 177.398 175.900 0.020 0.000 1.280 102 Y CA 0.882 59.035 58.100 0.087 0.000 1.235 102 Y CB -2.045 36.462 38.460 0.078 0.000 1.370 102 Y HN 0.964 nan 8.280 nan 0.000 0.537 103 S N -2.558 113.113 115.700 -0.049 0.000 2.649 103 S HA 0.163 4.633 4.470 -0.000 0.000 0.246 103 S C 0.943 175.609 174.600 0.111 0.000 1.057 103 S CA 0.305 58.532 58.200 0.044 0.000 1.051 103 S CB 0.397 63.412 63.200 -0.308 0.000 1.018 103 S HN 0.363 nan 8.310 nan 0.000 0.569 104 M N 0.147 119.646 119.600 -0.168 0.000 2.763 104 M HA -0.251 4.228 4.480 -0.000 0.000 0.178 104 M C -0.480 175.939 176.300 0.198 0.000 0.620 104 M CA 0.848 56.080 55.300 -0.113 0.000 0.594 104 M CB -2.957 29.463 32.600 -0.300 0.000 2.167 104 M HN 0.691 nan 8.290 nan 0.000 0.512 105 Y N -1.222 119.102 120.300 0.041 0.000 3.054 105 Y HA -0.243 4.307 4.550 -0.000 0.000 0.210 105 Y C 0.960 177.130 175.900 0.449 0.000 1.212 105 Y CA 1.225 59.398 58.100 0.122 0.000 1.118 105 Y CB -1.552 36.928 38.460 0.033 0.000 1.292 105 Y HN 0.548 nan 8.280 nan 0.000 0.533 106 T N -0.422 114.496 114.554 0.606 0.000 2.888 106 T HA 0.516 4.865 4.350 -0.000 0.000 0.288 106 T C -0.242 174.834 174.700 0.627 0.000 1.063 106 T CA -0.979 61.499 62.100 0.631 0.000 1.010 106 T CB 0.932 70.173 68.868 0.622 0.000 1.214 106 T HN 0.144 nan 8.240 nan 0.000 0.533 107 N N 1.488 120.512 118.700 0.540 0.000 2.444 107 N HA 0.299 5.039 4.740 -0.000 0.000 0.271 107 N C -1.275 174.491 175.510 0.426 0.000 1.069 107 N CA -0.188 53.142 53.050 0.467 0.000 0.965 107 N CB 0.332 39.047 38.487 0.381 0.000 1.092 107 N HN 0.471 nan 8.380 nan 0.000 0.476 108 W N 0.837 122.202 121.300 0.107 0.000 2.417 108 W HA 0.292 4.951 4.660 -0.001 0.000 0.317 108 W C 1.520 178.079 176.519 0.067 0.000 1.121 108 W CA -0.689 56.670 57.345 0.023 0.000 1.208 108 W CB 0.604 30.052 29.460 -0.021 0.000 1.253 108 W HN 0.586 nan 8.180 nan 0.000 0.533 109 E N 1.090 121.415 120.200 0.209 0.000 2.150 109 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 109 E C 1.103 177.807 176.600 0.173 0.000 0.985 109 E CA 0.997 57.503 56.400 0.177 0.000 0.814 109 E CB 0.305 30.079 29.700 0.124 0.000 0.752 109 E HN 0.372 nan 8.360 nan 0.000 0.466 110 Q N 0.159 120.085 119.800 0.210 0.000 2.112 110 Q HA 0.129 4.469 4.340 -0.000 0.000 0.222 110 Q C -0.770 175.335 176.000 0.176 0.000 0.798 110 Q CA 0.121 56.027 55.803 0.172 0.000 1.060 110 Q CB 1.183 30.011 28.738 0.148 0.000 1.184 110 Q HN -0.001 nan 8.270 nan 0.000 0.475 111 D N -0.433 120.093 120.400 0.210 0.000 2.402 111 D HA 0.282 4.921 4.640 -0.000 0.000 0.252 111 D C 0.894 177.220 176.300 0.043 0.000 1.294 111 D CA -0.347 53.696 54.000 0.072 0.000 0.948 111 D CB 1.139 41.884 40.800 -0.091 0.000 1.202 111 D HN 0.146 nan 8.370 nan 0.000 0.561 112 G N 1.513 110.323 108.800 0.017 0.000 2.471 112 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.219 112 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.219 112 G C 1.296 176.163 174.900 -0.055 0.000 1.125 112 G CA 1.006 46.108 45.100 0.003 0.000 0.775 112 G HN 0.493 nan 8.290 nan 0.000 0.548 113 S N -0.725 114.918 115.700 -0.095 0.000 2.562 113 S HA 0.189 4.658 4.470 -0.000 0.000 0.221 113 S C 0.904 175.394 174.600 -0.183 0.000 0.975 113 S CA 0.104 58.218 58.200 -0.143 0.000 0.918 113 S CB 0.143 63.265 63.200 -0.131 0.000 0.772 113 S HN 0.253 nan 8.310 nan 0.000 0.531 114 K N 1.870 122.169 120.400 -0.168 0.000 2.540 114 K HA 0.318 4.638 4.320 -0.000 0.000 0.218 114 K C -0.815 175.836 176.600 0.084 0.000 1.017 114 K CA -0.211 56.015 56.287 -0.100 0.000 1.029 114 K CB 0.966 33.175 32.500 -0.484 0.000 1.348 114 K HN 0.145 nan 8.250 nan 0.000 0.508 115 Q N 1.409 121.173 119.800 -0.059 0.000 2.831 115 Q HA 0.091 4.431 4.340 -0.000 0.000 0.366 115 Q C -0.120 175.932 176.000 0.087 0.000 0.899 115 Q CA -0.126 55.727 55.803 0.083 0.000 0.987 115 Q CB 0.316 29.073 28.738 0.032 0.000 1.382 115 Q HN 0.618 nan 8.270 nan 0.000 0.403 116 W N 0.087 121.558 121.300 0.285 0.000 2.576 116 W HA -0.050 4.610 4.660 -0.000 0.000 0.270 116 W C 1.652 178.401 176.519 0.382 0.000 1.255 116 W CA 0.652 58.216 57.345 0.365 0.000 1.314 116 W CB 0.429 30.130 29.460 0.403 0.000 1.101 116 W HN 0.439 nan 8.180 nan 0.000 0.595 117 D N -0.660 120.072 120.400 0.554 0.000 2.117 117 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 117 D C 2.046 178.527 176.300 0.302 0.000 0.982 117 D CA 1.955 56.224 54.000 0.448 0.000 0.828 117 D CB -0.030 41.059 40.800 0.482 0.000 0.967 117 D HN -0.149 nan 8.370 nan 0.000 0.464 118 T N -0.474 114.243 114.554 0.271 0.000 2.746 118 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 118 T C 1.547 176.351 174.700 0.173 0.000 1.039 118 T CA 0.943 63.152 62.100 0.181 0.000 1.142 118 T CB -0.504 68.462 68.868 0.163 0.000 0.866 118 T HN 0.192 nan 8.240 nan 0.000 0.444 119 F N 1.613 121.599 119.950 0.060 0.000 2.102 119 F HA 0.046 4.573 4.527 -0.001 0.000 0.298 119 F C 1.874 177.756 175.800 0.138 0.000 1.105 119 F CA 1.143 59.155 58.000 0.019 0.000 1.239 119 F CB -0.449 38.458 39.000 -0.155 0.000 0.991 119 F HN 0.041 nan 8.300 nan 0.000 0.474 120 L N -0.331 121.017 121.223 0.208 0.000 2.179 120 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 120 L C 2.455 179.470 176.870 0.242 0.000 1.096 120 L CA 1.265 56.245 54.840 0.232 0.000 0.779 120 L CB -0.725 41.581 42.059 0.411 0.000 0.922 120 L HN 0.317 nan 8.230 nan 0.000 0.443 121 S N -1.417 114.343 115.700 0.102 0.000 2.524 121 S HA 0.276 4.746 4.470 -0.000 0.000 0.216 121 S C 1.233 175.757 174.600 -0.126 0.000 0.987 121 S CA 0.306 58.466 58.200 -0.067 0.000 0.909 121 S CB 0.663 63.468 63.200 -0.659 0.000 0.781 121 S HN 0.298 nan 8.310 nan 0.000 0.521 122 A N 1.553 124.330 122.820 -0.072 0.000 1.749 122 A HA 0.418 4.738 4.320 -0.000 0.000 0.187 122 A C 1.656 179.210 177.584 -0.050 0.000 1.742 122 A CA 0.371 52.378 52.037 -0.050 0.000 1.133 122 A CB -0.435 18.559 19.000 -0.009 0.000 0.996 122 A HN 0.306 nan 8.150 nan 0.000 0.585 123 E N 0.004 120.171 120.200 -0.056 0.000 2.077 123 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 123 E C 1.896 178.414 176.600 -0.136 0.000 0.989 123 E CA 1.532 57.912 56.400 -0.033 0.000 0.800 123 E CB -0.154 29.602 29.700 0.093 0.000 0.746 123 E HN 0.412 nan 8.360 nan 0.000 0.452 124 L N 1.459 122.397 121.223 -0.475 0.000 2.023 124 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 124 L C -1.023 175.781 176.870 -0.109 0.000 1.073 124 L CA 1.807 56.354 54.840 -0.489 0.000 0.745 124 L CB -1.006 40.504 42.059 -0.915 0.000 0.900 124 L HN 0.014 nan 8.230 nan 0.000 0.435 125 P HA -0.134 nan 4.420 nan 0.000 0.218 125 P C 0.728 178.024 177.300 -0.007 0.000 1.149 125 P CA 1.467 64.554 63.100 -0.022 0.000 0.817 125 P CB -0.062 31.575 31.700 -0.105 0.000 0.785 126 D N -1.320 119.080 120.400 0.001 0.000 2.144 126 D HA -0.139 4.500 4.640 -0.000 0.000 0.200 126 D C 1.841 178.160 176.300 0.032 0.000 0.978 126 D CA 0.823 54.831 54.000 0.012 0.000 0.833 126 D CB -0.856 39.956 40.800 0.019 0.000 0.961 126 D HN 0.219 nan 8.370 nan 0.000 0.470 127 W N 1.307 122.547 121.300 -0.099 0.000 2.381 127 W HA -0.066 4.594 4.660 -0.000 0.000 0.301 127 W C 1.989 178.433 176.519 -0.125 0.000 1.205 127 W CA 0.969 58.256 57.345 -0.096 0.000 1.285 127 W CB -0.236 29.168 29.460 -0.092 0.000 1.133 127 W HN -0.103 nan 8.180 nan 0.000 0.521 128 L N 0.195 121.510 121.223 0.153 0.000 2.217 128 L HA -0.099 4.240 4.340 -0.000 0.000 0.211 128 L C 2.625 179.417 176.870 -0.130 0.000 1.107 128 L CA 1.081 55.910 54.840 -0.018 0.000 0.783 128 L CB -1.088 40.952 42.059 -0.032 0.000 0.919 128 L HN 0.067 nan 8.230 nan 0.000 0.442 129 A N -0.048 122.718 122.820 -0.089 0.000 1.897 129 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 129 A C 2.474 179.967 177.584 -0.152 0.000 1.181 129 A CA 1.489 53.474 52.037 -0.086 0.000 0.620 129 A CB -0.513 18.460 19.000 -0.044 0.000 0.821 129 A HN 0.356 nan 8.150 nan 0.000 0.443 130 A N -0.637 122.051 122.820 -0.219 0.000 1.970 130 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 130 A C 1.782 179.139 177.584 -0.378 0.000 1.170 130 A CA 1.369 53.247 52.037 -0.265 0.000 0.645 130 A CB -0.217 18.624 19.000 -0.265 0.000 0.816 130 A HN 0.547 nan 8.150 nan 0.000 0.447 131 N N -1.846 116.504 118.700 -0.584 0.000 2.257 131 N HA 0.088 4.828 4.740 -0.000 0.000 0.200 131 N C 0.568 175.796 175.510 -0.470 0.000 1.163 131 N CA 0.108 52.727 53.050 -0.718 0.000 0.891 131 N CB 0.578 38.119 38.487 -1.576 0.000 1.067 131 N HN 0.195 nan 8.380 nan 0.000 0.497 132 R N -0.055 120.236 120.500 -0.348 0.000 2.566 132 R HA 0.227 4.566 4.340 -0.000 0.000 0.388 132 R C 0.502 176.768 176.300 -0.057 0.000 0.989 132 R CA 0.093 56.099 56.100 -0.157 0.000 1.164 132 R CB 0.559 30.727 30.300 -0.220 0.000 1.459 132 R HN 0.183 nan 8.270 nan 0.000 0.553 133 G N 1.798 110.543 108.800 -0.092 0.000 2.153 133 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 133 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 133 G C 0.224 175.108 174.900 -0.028 0.000 0.994 133 G CA 0.251 45.319 45.100 -0.053 0.000 0.698 133 G HN 0.162 nan 8.290 nan 0.000 0.521 134 L N 0.120 121.336 121.223 -0.012 0.000 2.453 134 L HA 0.604 4.944 4.340 -0.000 0.000 0.261 134 L C 1.383 178.257 176.870 0.007 0.000 1.179 134 L CA -0.259 54.599 54.840 0.031 0.000 0.813 134 L CB 0.700 42.827 42.059 0.113 0.000 1.110 134 L HN 0.337 nan 8.230 nan 0.000 0.466 135 A N 3.213 126.008 122.820 -0.042 0.000 2.466 135 A HA 0.247 4.566 4.320 -0.000 0.000 0.238 135 A C -1.356 176.290 177.584 0.103 0.000 1.074 135 A CA -0.893 51.104 52.037 -0.066 0.000 0.774 135 A CB -0.237 18.604 19.000 -0.266 0.000 1.015 135 A HN 0.674 nan 8.150 nan 0.000 0.498 136 P HA 0.039 nan 4.420 nan 0.000 0.219 136 P C 0.788 178.147 177.300 0.097 0.000 1.150 136 P CA 1.786 64.930 63.100 0.072 0.000 0.814 136 P CB 0.220 31.924 31.700 0.007 0.000 0.787 137 G N -2.654 106.125 108.800 -0.036 0.000 2.975 137 G HA2 0.460 4.420 3.960 -0.000 0.000 0.291 137 G HA3 0.460 4.420 3.960 -0.000 0.000 0.291 137 G C 0.082 174.732 174.900 -0.416 0.000 1.334 137 G CA -0.151 44.850 45.100 -0.166 0.000 0.843 137 G HN 0.147 nan 8.290 nan 0.000 0.548 138 G N -0.895 107.706 108.800 -0.331 0.000 2.160 138 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.251 138 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.251 138 G C 0.350 174.982 174.900 -0.447 0.000 1.008 138 G CA 0.683 45.545 45.100 -0.397 0.000 0.724 138 G HN 0.799 nan 8.290 nan 0.000 0.514 139 H N -0.244 118.735 119.070 -0.151 0.000 2.505 139 H HA 0.715 5.271 4.556 -0.000 0.000 0.358 139 H C 0.631 176.009 175.328 0.083 0.000 1.304 139 H CA 0.324 56.326 56.048 -0.078 0.000 1.393 139 H CB 1.530 31.134 29.762 -0.263 0.000 1.591 139 H HN 0.557 nan 8.280 nan 0.000 0.595 140 A N 0.175 123.145 122.820 0.250 0.000 2.340 140 A HA 0.675 4.994 4.320 -0.000 0.000 0.331 140 A C -0.680 177.016 177.584 0.187 0.000 1.140 140 A CA -0.356 51.816 52.037 0.225 0.000 0.801 140 A CB 1.045 19.997 19.000 -0.082 0.000 1.234 140 A HN 0.744 nan 8.150 nan 0.000 0.469 141 A N 1.167 124.028 122.820 0.068 0.000 2.343 141 A HA 0.715 5.035 4.320 -0.000 0.000 0.316 141 A C -1.029 176.504 177.584 -0.084 0.000 1.104 141 A CA -0.464 51.470 52.037 -0.172 0.000 0.768 141 A CB 1.216 19.856 19.000 -0.601 0.000 1.213 141 A HN 1.272 nan 8.150 nan 0.000 0.456 142 V N 1.308 121.132 119.914 -0.150 0.000 2.808 142 V HA 0.882 5.002 4.120 -0.000 0.000 0.308 142 V C 0.393 176.369 176.094 -0.197 0.000 1.099 142 V CA 0.223 62.425 62.300 -0.164 0.000 0.920 142 V CB 2.020 33.687 31.823 -0.259 0.000 1.014 142 V HN 1.543 nan 8.190 nan 0.000 0.425 143 G N 2.131 110.887 108.800 -0.073 0.000 2.608 143 G HA2 0.829 4.789 3.960 -0.000 0.000 0.291 143 G HA3 0.829 4.789 3.960 -0.000 0.000 0.291 143 G C -1.483 173.406 174.900 -0.018 0.000 1.425 143 G CA -0.068 45.076 45.100 0.074 0.000 0.787 143 G HN 1.120 nan 8.290 nan 0.000 0.484 144 A N -0.581 122.123 122.820 -0.193 0.000 2.350 144 A HA 1.022 5.341 4.320 -0.000 0.000 0.324 144 A C 0.927 178.190 177.584 -0.536 0.000 1.118 144 A CA 0.765 52.326 52.037 -0.794 0.000 0.783 144 A CB 1.003 18.747 19.000 -2.093 0.000 1.236 144 A HN 2.815 nan 8.150 nan 0.000 0.457 145 A N 0.961 123.589 122.820 -0.320 0.000 5.150 145 A HA -0.402 3.917 4.320 -0.000 0.000 0.324 145 A C 1.807 179.442 177.584 0.085 0.000 1.862 145 A CA 2.621 54.721 52.037 0.104 0.000 0.710 145 A CB -2.000 17.108 19.000 0.180 0.000 1.367 145 A HN 1.945 nan 8.150 nan 0.000 0.380 146 Q N 0.030 119.550 119.800 -0.467 0.000 2.170 146 Q HA 0.150 4.490 4.340 -0.000 0.000 0.203 146 Q C 1.913 177.919 176.000 0.009 0.000 0.976 146 Q CA 2.346 57.809 55.803 -0.567 0.000 0.858 146 Q CB -0.745 27.133 28.738 -1.434 0.000 0.907 146 Q HN 1.451 nan 8.270 nan 0.000 0.433 147 G N 0.747 109.562 108.800 0.025 0.000 2.422 147 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 147 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 147 G C 1.350 176.256 174.900 0.010 0.000 1.140 147 G CA 0.485 45.637 45.100 0.087 0.000 0.775 147 G HN 0.507 nan 8.290 nan 0.000 0.545 148 G N 0.056 108.861 108.800 0.008 0.000 2.402 148 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.216 148 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.216 148 G C 1.591 176.519 174.900 0.047 0.000 1.162 148 G CA 1.077 46.181 45.100 0.007 0.000 0.777 148 G HN 0.442 nan 8.290 nan 0.000 0.539 149 Y N 1.965 122.319 120.300 0.089 0.000 2.128 149 Y HA -0.087 4.463 4.550 -0.000 0.000 0.284 149 Y C 2.701 178.679 175.900 0.130 0.000 1.154 149 Y CA 1.873 60.063 58.100 0.151 0.000 1.149 149 Y CB -0.641 37.971 38.460 0.254 0.000 0.976 149 Y HN 0.103 nan 8.280 nan 0.000 0.505 150 G N 0.017 108.810 108.800 -0.011 0.000 2.446 150 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.217 150 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.217 150 G C 1.825 176.589 174.900 -0.227 0.000 1.168 150 G CA 1.230 46.288 45.100 -0.069 0.000 0.771 150 G HN 0.670 nan 8.290 nan 0.000 0.551 151 A N 0.049 122.735 122.820 -0.225 0.000 1.902 151 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 151 A C 2.342 179.758 177.584 -0.281 0.000 1.181 151 A CA 2.252 54.121 52.037 -0.281 0.000 0.623 151 A CB -0.348 18.526 19.000 -0.210 0.000 0.818 151 A HN 0.368 nan 8.150 nan 0.000 0.443 152 M N -0.138 119.299 119.600 -0.273 0.000 2.175 152 M HA 0.062 4.541 4.480 -0.000 0.000 0.264 152 M C 2.165 178.302 176.300 -0.272 0.000 1.063 152 M CA 1.492 56.631 55.300 -0.269 0.000 1.119 152 M CB -0.563 31.848 32.600 -0.315 0.000 1.377 152 M HN 0.385 nan 8.290 nan 0.000 0.415 153 A N -0.422 122.191 122.820 -0.345 0.000 1.930 153 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 153 A C 2.159 179.731 177.584 -0.020 0.000 1.175 153 A CA 1.380 53.290 52.037 -0.210 0.000 0.627 153 A CB -0.984 17.853 19.000 -0.271 0.000 0.815 153 A HN 0.523 nan 8.150 nan 0.000 0.443 154 L N -0.772 120.427 121.223 -0.040 0.000 2.017 154 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 154 L C 3.074 180.030 176.870 0.143 0.000 1.073 154 L CA 1.231 56.125 54.840 0.090 0.000 0.745 154 L CB -0.441 41.419 42.059 -0.332 0.000 0.894 154 L HN 0.440 nan 8.230 nan 0.000 0.432 155 A N -0.460 122.339 122.820 -0.036 0.000 1.968 155 A HA -0.058 4.261 4.320 -0.000 0.000 0.217 155 A C 2.482 180.039 177.584 -0.044 0.000 1.169 155 A CA 1.385 53.451 52.037 0.049 0.000 0.638 155 A CB -0.561 18.431 19.000 -0.014 0.000 0.812 155 A HN 0.397 nan 8.150 nan 0.000 0.446 156 A N -0.945 121.733 122.820 -0.238 0.000 1.873 156 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 156 A C 1.795 179.077 177.584 -0.503 0.000 1.186 156 A CA 1.441 53.194 52.037 -0.473 0.000 0.616 156 A CB -0.613 17.865 19.000 -0.870 0.000 0.823 156 A HN 0.539 nan 8.150 nan 0.000 0.442 157 F N -1.893 117.995 119.950 -0.102 0.000 2.721 157 F HA 0.185 4.711 4.527 -0.001 0.000 0.301 157 F C 0.637 176.126 175.800 -0.518 0.000 1.096 157 F CA -0.041 57.769 58.000 -0.317 0.000 1.308 157 F CB 0.412 39.172 39.000 -0.400 0.000 1.086 157 F HN 0.222 nan 8.300 nan 0.000 0.587 158 H N 0.467 119.662 119.070 0.208 0.000 2.511 158 H HA 0.182 4.737 4.556 -0.001 0.000 0.228 158 H C -2.065 173.355 175.328 0.152 0.000 1.424 158 H CA -1.447 54.715 56.048 0.190 0.000 1.321 158 H CB 0.124 30.044 29.762 0.263 0.000 1.720 158 H HN 0.024 nan 8.280 nan 0.000 0.512 159 P HA -0.153 nan 4.420 nan 0.000 0.220 159 P C 1.249 178.586 177.300 0.062 0.000 1.148 159 P CA 1.063 64.222 63.100 0.097 0.000 0.803 159 P CB 0.407 32.132 31.700 0.042 0.000 0.782 160 D N 0.151 120.585 120.400 0.057 0.000 2.149 160 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 160 D C 1.742 178.008 176.300 -0.058 0.000 0.990 160 D CA 1.214 55.219 54.000 0.009 0.000 0.839 160 D CB -0.518 40.299 40.800 0.027 0.000 0.948 160 D HN 0.114 nan 8.370 nan 0.000 0.460 161 R N -0.582 119.855 120.500 -0.104 0.000 2.156 161 R HA 0.176 4.515 4.340 -0.000 0.000 0.207 161 R C 0.144 176.040 176.300 -0.674 0.000 1.040 161 R CA 0.222 56.069 56.100 -0.421 0.000 1.013 161 R CB -0.030 29.883 30.300 -0.645 0.000 0.931 161 R HN 0.234 nan 8.270 nan 0.000 0.465 162 F N -0.798 119.165 119.950 0.021 0.000 2.499 162 F HA 0.403 4.930 4.527 -0.000 0.000 0.333 162 F C 1.118 176.920 175.800 0.002 0.000 1.138 162 F CA -0.867 57.132 58.000 -0.002 0.000 0.945 162 F CB 2.040 41.025 39.000 -0.025 0.000 1.181 162 F HN -0.060 nan 8.300 nan 0.000 0.435 163 G N 2.123 111.006 108.800 0.139 0.000 3.088 163 G HA2 0.137 4.097 3.960 -0.000 0.000 0.217 163 G HA3 0.137 4.097 3.960 -0.000 0.000 0.217 163 G C -0.632 174.366 174.900 0.164 0.000 1.159 163 G CA 0.250 45.408 45.100 0.096 0.000 0.760 163 G HN 0.442 nan 8.290 nan 0.000 0.550 164 F N 0.623 120.594 119.950 0.036 0.000 2.581 164 F HA 0.666 5.193 4.527 -0.001 0.000 0.311 164 F C -1.008 174.779 175.800 -0.021 0.000 1.113 164 F CA -1.142 56.859 58.000 0.001 0.000 0.935 164 F CB 1.976 40.960 39.000 -0.026 0.000 1.232 164 F HN 0.057 nan 8.300 nan 0.000 0.445 165 A N 3.765 126.355 122.820 -0.382 0.000 2.359 165 A HA 0.782 5.102 4.320 -0.000 0.000 0.303 165 A C -0.859 176.503 177.584 -0.368 0.000 1.066 165 A CA -0.323 51.567 52.037 -0.246 0.000 0.730 165 A CB 1.134 20.001 19.000 -0.222 0.000 1.211 165 A HN 1.161 nan 8.150 nan 0.000 0.439 166 G N 0.429 109.175 108.800 -0.089 0.000 2.530 166 G HA2 0.548 4.508 3.960 -0.000 0.000 0.316 166 G HA3 0.548 4.508 3.960 -0.000 0.000 0.316 166 G C -0.706 174.189 174.900 -0.009 0.000 1.298 166 G CA -0.203 44.904 45.100 0.011 0.000 0.948 166 G HN 1.030 nan 8.290 nan 0.000 0.486 167 S N 1.939 117.663 115.700 0.041 0.000 2.561 167 S HA 0.709 5.178 4.470 -0.000 0.000 0.303 167 S C -0.283 174.401 174.600 0.141 0.000 1.110 167 S CA -0.718 57.497 58.200 0.026 0.000 1.034 167 S CB 0.815 63.988 63.200 -0.045 0.000 1.010 167 S HN 0.474 nan 8.310 nan 0.000 0.482 168 M N 3.503 123.150 119.600 0.079 0.000 2.190 168 M HA 0.376 4.856 4.480 -0.000 0.000 0.312 168 M C 0.308 176.677 176.300 0.114 0.000 0.990 168 M CA -0.541 54.891 55.300 0.219 0.000 0.927 168 M CB 1.747 34.322 32.600 -0.040 0.000 1.571 168 M HN 0.727 nan 8.290 nan 0.000 0.427 169 S N 0.912 116.805 115.700 0.322 0.000 3.549 169 S HA -0.139 4.330 4.470 -0.000 0.000 0.366 169 S C 0.363 175.003 174.600 0.067 0.000 1.012 169 S CA 0.546 58.877 58.200 0.219 0.000 1.141 169 S CB -1.474 62.017 63.200 0.486 0.000 0.910 169 S HN 1.051 nan 8.310 nan 0.000 0.471 170 G N -0.544 108.291 108.800 0.058 0.000 2.400 170 G HA2 0.577 4.537 3.960 -0.000 0.000 0.301 170 G HA3 0.577 4.537 3.960 -0.000 0.000 0.301 170 G C -0.415 174.541 174.900 0.092 0.000 1.154 170 G CA -0.868 44.302 45.100 0.117 0.000 0.852 170 G HN 0.310 nan 8.290 nan 0.000 0.511 171 F N 1.942 122.044 119.950 0.255 0.000 2.541 171 F HA 0.230 4.757 4.527 -0.001 0.000 0.351 171 F C 1.424 177.448 175.800 0.374 0.000 1.209 171 F CA -0.261 57.918 58.000 0.297 0.000 1.277 171 F CB 0.633 39.817 39.000 0.307 0.000 1.632 171 F HN 0.199 nan 8.300 nan 0.000 0.619 172 L N 1.514 122.986 121.223 0.416 0.000 2.599 172 L HA -0.019 4.321 4.340 -0.000 0.000 0.230 172 L C 0.295 177.527 176.870 0.604 0.000 1.141 172 L CA 0.631 55.706 54.840 0.391 0.000 0.877 172 L CB -0.122 41.975 42.059 0.064 0.000 1.009 172 L HN 0.556 nan 8.230 nan 0.000 0.447 173 Y N 1.238 121.789 120.300 0.417 0.000 2.477 173 Y HA 0.220 4.769 4.550 -0.000 0.000 0.340 173 Y C -1.794 174.292 175.900 0.310 0.000 0.987 173 Y CA -1.791 56.513 58.100 0.340 0.000 1.127 173 Y CB 1.158 39.662 38.460 0.073 0.000 1.139 173 Y HN -0.032 nan 8.280 nan 0.000 0.637 174 P HA -0.163 nan 4.420 nan 0.000 0.221 174 P C 1.379 178.979 177.300 0.500 0.000 1.150 174 P CA 1.548 64.953 63.100 0.509 0.000 0.800 174 P CB 0.236 32.249 31.700 0.522 0.000 0.787 175 S N -1.568 114.431 115.700 0.499 0.000 2.522 175 S HA -0.056 4.413 4.470 -0.000 0.000 0.227 175 S C 1.041 175.625 174.600 -0.026 0.000 0.986 175 S CA -0.264 58.149 58.200 0.356 0.000 0.929 175 S CB -1.474 61.999 63.200 0.454 0.000 0.769 175 S HN 0.040 nan 8.310 nan 0.000 0.529 176 N N 2.069 120.533 118.700 -0.393 0.000 2.294 176 N HA 0.002 4.741 4.740 -0.000 0.000 0.248 176 N C 1.028 176.299 175.510 -0.397 0.000 1.242 176 N CA 0.970 53.532 53.050 -0.813 0.000 0.848 176 N CB 0.362 38.013 38.487 -1.393 0.000 1.084 176 N HN 0.148 nan 8.380 nan 0.000 0.457 177 T N 1.337 115.696 114.554 -0.325 0.000 2.624 177 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 177 T C 1.706 176.284 174.700 -0.204 0.000 1.041 177 T CA 2.539 64.506 62.100 -0.222 0.000 1.159 177 T CB -0.771 67.998 68.868 -0.165 0.000 0.863 177 T HN 0.865 nan 8.240 nan 0.000 0.434 178 T N -0.019 114.422 114.554 -0.188 0.000 2.896 178 T HA -0.062 4.287 4.350 -0.000 0.000 0.263 178 T C 2.115 176.749 174.700 -0.111 0.000 1.050 178 T CA 1.482 63.502 62.100 -0.133 0.000 1.140 178 T CB -0.932 67.875 68.868 -0.102 0.000 0.877 178 T HN 0.319 nan 8.240 nan 0.000 0.457 179 T N 3.130 117.609 114.554 -0.125 0.000 2.821 179 T HA -0.103 4.246 4.350 -0.000 0.000 0.267 179 T C 1.978 176.675 174.700 -0.005 0.000 1.046 179 T CA 1.649 63.739 62.100 -0.016 0.000 1.139 179 T CB -0.599 68.272 68.868 0.006 0.000 0.871 179 T HN 0.815 nan 8.240 nan 0.000 0.454 180 N N 1.515 120.134 118.700 -0.136 0.000 2.244 180 N HA 0.016 4.755 4.740 -0.000 0.000 0.183 180 N C 2.012 177.332 175.510 -0.315 0.000 1.016 180 N CA 1.389 54.238 53.050 -0.335 0.000 0.866 180 N CB -0.896 37.076 38.487 -0.857 0.000 0.980 180 N HN 0.345 nan 8.380 nan 0.000 0.430 181 G N -0.261 108.403 108.800 -0.226 0.000 2.403 181 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.216 181 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.216 181 G C 1.610 176.463 174.900 -0.079 0.000 1.154 181 G CA 0.711 45.719 45.100 -0.154 0.000 0.784 181 G HN 0.561 nan 8.290 nan 0.000 0.538 182 A N 0.623 123.418 122.820 -0.042 0.000 1.929 182 A HA 0.174 4.493 4.320 -0.000 0.000 0.216 182 A C 2.350 179.928 177.584 -0.010 0.000 1.176 182 A CA 0.922 52.961 52.037 0.003 0.000 0.628 182 A CB -0.269 18.767 19.000 0.059 0.000 0.816 182 A HN 0.344 nan 8.150 nan 0.000 0.444 183 I N -0.218 120.348 120.570 -0.007 0.000 2.252 183 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 183 I C 2.959 179.056 176.117 -0.033 0.000 1.102 183 I CA 0.954 62.212 61.300 -0.070 0.000 1.385 183 I CB -0.270 37.753 38.000 0.038 0.000 1.064 183 I HN 0.350 nan 8.210 nan 0.000 0.414 184 A N 0.735 123.571 122.820 0.026 0.000 1.908 184 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 184 A C 2.518 180.089 177.584 -0.021 0.000 1.181 184 A CA 2.007 54.057 52.037 0.022 0.000 0.627 184 A CB -0.846 18.152 19.000 -0.003 0.000 0.818 184 A HN 0.435 nan 8.150 nan 0.000 0.445 185 A N -0.737 122.062 122.820 -0.035 0.000 1.898 185 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 185 A C 2.379 179.941 177.584 -0.036 0.000 1.181 185 A CA 1.789 53.802 52.037 -0.039 0.000 0.620 185 A CB -1.234 17.746 19.000 -0.034 0.000 0.819 185 A HN 0.704 nan 8.150 nan 0.000 0.442 186 G N -1.146 107.640 108.800 -0.023 0.000 2.403 186 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.216 186 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.216 186 G C 1.516 176.428 174.900 0.021 0.000 1.154 186 G CA 0.980 46.105 45.100 0.042 0.000 0.784 186 G HN 0.338 nan 8.290 nan 0.000 0.538 187 M N 0.044 119.601 119.600 -0.071 0.000 2.229 187 M HA -0.018 4.462 4.480 -0.000 0.000 0.264 187 M C 2.475 178.719 176.300 -0.094 0.000 1.063 187 M CA 1.104 56.372 55.300 -0.053 0.000 1.114 187 M CB -0.436 32.172 32.600 0.013 0.000 1.387 187 M HN 0.312 nan 8.290 nan 0.000 0.420 188 Q N 0.695 120.450 119.800 -0.076 0.000 2.083 188 Q HA -0.146 4.194 4.340 -0.000 0.000 0.198 188 Q C 1.922 177.825 176.000 -0.161 0.000 0.969 188 Q CA 1.755 57.499 55.803 -0.099 0.000 0.838 188 Q CB -0.256 28.439 28.738 -0.071 0.000 0.900 188 Q HN 0.569 nan 8.270 nan 0.000 0.436 189 Q N -1.357 118.329 119.800 -0.190 0.000 2.046 189 Q HA -0.129 4.210 4.340 -0.000 0.000 0.200 189 Q C 1.419 177.138 176.000 -0.467 0.000 0.975 189 Q CA 1.708 57.297 55.803 -0.356 0.000 0.836 189 Q CB -0.083 28.368 28.738 -0.478 0.000 0.896 189 Q HN 0.484 nan 8.270 nan 0.000 0.428 190 F N -1.667 118.161 119.950 -0.204 0.000 2.505 190 F HA 0.248 4.774 4.527 -0.001 0.000 0.289 190 F C 2.066 177.496 175.800 -0.616 0.000 1.101 190 F CA 0.694 58.553 58.000 -0.234 0.000 1.446 190 F CB 0.257 39.227 39.000 -0.049 0.000 1.123 190 F HN 0.190 nan 8.300 nan 0.000 0.564 191 G N -1.289 107.043 108.800 -0.781 0.000 2.833 191 G HA2 0.308 4.268 3.960 -0.000 0.000 0.210 191 G HA3 0.308 4.268 3.960 -0.000 0.000 0.210 191 G C 1.416 176.048 174.900 -0.446 0.000 1.139 191 G CA 0.331 44.717 45.100 -1.189 0.000 0.771 191 G HN 0.493 nan 8.290 nan 0.000 0.535 192 G N -0.494 108.138 108.800 -0.279 0.000 2.198 192 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.260 192 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.260 192 G C 0.287 175.128 174.900 -0.099 0.000 1.025 192 G CA 0.772 45.778 45.100 -0.157 0.000 0.769 192 G HN 1.552 nan 8.290 nan 0.000 0.507 193 V N -3.461 116.408 119.914 -0.075 0.000 2.864 193 V HA 0.859 4.979 4.120 -0.000 0.000 0.314 193 V C -0.447 175.701 176.094 0.089 0.000 1.073 193 V CA -1.346 60.970 62.300 0.027 0.000 0.956 193 V CB 2.421 34.286 31.823 0.070 0.000 1.023 193 V HN 0.128 nan 8.190 nan 0.000 0.435 194 D N 2.249 122.738 120.400 0.148 0.000 2.392 194 D HA 0.337 4.976 4.640 -0.000 0.000 0.228 194 D C 1.242 177.619 176.300 0.129 0.000 1.074 194 D CA 0.279 54.346 54.000 0.112 0.000 0.838 194 D CB 1.988 42.838 40.800 0.083 0.000 1.067 194 D HN 0.912 nan 8.370 nan 0.000 0.511 195 T N 1.051 115.623 114.554 0.030 0.000 3.113 195 T HA -0.072 4.277 4.350 -0.000 0.000 0.263 195 T C 1.301 175.936 174.700 -0.110 0.000 1.143 195 T CA 0.172 62.165 62.100 -0.178 0.000 1.090 195 T CB -0.004 68.824 68.868 -0.066 0.000 0.922 195 T HN 0.172 nan 8.240 nan 0.000 0.521 196 N N 2.143 120.860 118.700 0.029 0.000 2.205 196 N HA -0.006 4.734 4.740 -0.000 0.000 0.186 196 N C 2.020 177.529 175.510 -0.002 0.000 1.015 196 N CA 1.349 54.433 53.050 0.057 0.000 0.862 196 N CB -0.841 37.681 38.487 0.057 0.000 0.986 196 N HN 0.655 nan 8.380 nan 0.000 0.429 197 G N -0.210 108.589 108.800 -0.002 0.000 2.744 197 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.211 197 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.211 197 G C 1.436 176.273 174.900 -0.106 0.000 1.143 197 G CA 0.086 45.229 45.100 0.072 0.000 0.788 197 G HN 0.234 nan 8.290 nan 0.000 0.534 198 M N -1.026 118.129 119.600 -0.742 0.000 2.142 198 M HA 0.196 4.676 4.480 -0.000 0.000 0.256 198 M C 0.859 176.659 176.300 -0.834 0.000 1.098 198 M CA 1.097 55.474 55.300 -1.538 0.000 1.151 198 M CB 0.339 31.439 32.600 -2.501 0.000 1.299 198 M HN 0.217 nan 8.290 nan 0.000 0.431 199 W N 1.505 122.388 121.300 -0.695 0.000 2.300 199 W HA 0.541 5.201 4.660 -0.001 0.000 0.366 199 W C 0.348 176.755 176.519 -0.186 0.000 0.913 199 W CA 0.117 57.132 57.345 -0.551 0.000 2.200 199 W CB -0.846 28.017 29.460 -0.995 0.000 1.182 199 W HN 0.612 nan 8.180 nan 0.000 0.586 200 G N 1.355 110.210 108.800 0.092 0.000 2.829 200 G HA2 0.109 4.069 3.960 -0.000 0.000 0.628 200 G HA3 0.109 4.069 3.960 -0.000 0.000 0.628 200 G C 0.014 175.065 174.900 0.252 0.000 1.412 200 G CA -0.625 44.554 45.100 0.133 0.000 0.864 200 G HN 0.502 nan 8.290 nan 0.000 0.544 201 A N 1.172 124.071 122.820 0.132 0.000 2.546 201 A HA 0.581 4.901 4.320 -0.000 0.000 0.243 201 A C -0.064 177.543 177.584 0.038 0.000 1.063 201 A CA 0.274 52.357 52.037 0.076 0.000 0.757 201 A CB 0.190 19.200 19.000 0.016 0.000 0.991 201 A HN 0.686 nan 8.150 nan 0.000 0.503 202 P HA -0.138 nan 4.420 nan 0.000 0.225 202 P C 0.758 177.933 177.300 -0.209 0.000 1.148 202 P CA 1.087 63.925 63.100 -0.436 0.000 0.779 202 P CB 0.184 31.337 31.700 -0.911 0.000 0.780 203 Q N -0.426 119.296 119.800 -0.131 0.000 2.291 203 Q HA -0.012 4.328 4.340 -0.000 0.000 0.205 203 Q C 2.089 178.067 176.000 -0.037 0.000 0.970 203 Q CA 0.961 56.717 55.803 -0.079 0.000 0.876 203 Q CB -0.938 27.764 28.738 -0.061 0.000 0.935 203 Q HN 0.294 nan 8.270 nan 0.000 0.455 204 L N -1.368 119.840 121.223 -0.024 0.000 2.376 204 L HA 0.072 4.412 4.340 -0.000 0.000 0.219 204 L C 1.283 178.137 176.870 -0.027 0.000 1.133 204 L CA 0.707 55.539 54.840 -0.013 0.000 0.816 204 L CB -0.312 41.739 42.059 -0.012 0.000 0.933 204 L HN 0.493 nan 8.230 nan 0.000 0.449 205 G N -0.114 108.671 108.800 -0.024 0.000 2.176 205 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.232 205 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.232 205 G C 1.039 175.869 174.900 -0.118 0.000 0.986 205 G CA 0.154 45.250 45.100 -0.007 0.000 0.643 205 G HN 0.324 nan 8.290 nan 0.000 0.522 206 R N -1.003 119.324 120.500 -0.288 0.000 2.276 206 R HA 0.074 4.414 4.340 -0.000 0.000 0.203 206 R C 2.008 178.150 176.300 -0.263 0.000 1.017 206 R CA 0.887 56.481 56.100 -0.843 0.000 1.010 206 R CB -0.169 29.562 30.300 -0.947 0.000 0.900 206 R HN 0.515 nan 8.270 nan 0.000 0.469 207 W N 1.702 122.921 121.300 -0.134 0.000 2.374 207 W HA -0.078 4.581 4.660 -0.000 0.000 0.288 207 W C 1.820 178.354 176.519 0.026 0.000 1.218 207 W CA 0.818 58.175 57.345 0.021 0.000 1.245 207 W CB -0.201 29.379 29.460 0.200 0.000 1.126 207 W HN -0.018 nan 8.180 nan 0.000 0.545 208 K N -1.221 119.375 120.400 0.327 0.000 2.147 208 K HA -0.202 4.118 4.320 -0.000 0.000 0.205 208 K C 1.700 178.604 176.600 0.507 0.000 1.049 208 K CA 1.445 57.971 56.287 0.397 0.000 0.936 208 K CB -0.622 32.096 32.500 0.363 0.000 0.722 208 K HN 0.095 nan 8.250 nan 0.000 0.446 209 W N 0.756 122.091 121.300 0.058 0.000 2.350 209 W HA -0.134 4.525 4.660 -0.000 0.000 0.289 209 W C 1.554 177.737 176.519 -0.561 0.000 1.215 209 W CA 0.896 58.089 57.345 -0.254 0.000 1.236 209 W CB -0.685 28.433 29.460 -0.571 0.000 1.130 209 W HN 0.271 nan 8.180 nan 0.000 0.541 210 H N -1.708 117.288 119.070 -0.122 0.000 2.542 210 H HA 0.100 4.656 4.556 -0.000 0.000 0.283 210 H C -0.280 175.299 175.328 0.419 0.000 1.059 210 H CA 0.133 56.068 56.048 -0.189 0.000 1.162 210 H CB 0.304 29.531 29.762 -0.891 0.000 1.539 210 H HN -0.075 nan 8.280 nan 0.000 0.543 211 D N 2.476 123.279 120.400 0.671 0.000 2.329 211 D HA 0.084 4.724 4.640 -0.000 0.000 0.232 211 D C -1.689 175.035 176.300 0.707 0.000 1.088 211 D CA -2.088 52.344 54.000 0.720 0.000 0.835 211 D CB 2.531 43.716 40.800 0.642 0.000 1.078 211 D HN 0.068 nan 8.370 nan 0.000 0.495 212 P HA -0.057 nan 4.420 nan 0.000 0.225 212 P C 1.524 179.131 177.300 0.511 0.000 1.156 212 P CA 0.384 63.707 63.100 0.372 0.000 0.787 212 P CB 0.210 32.020 31.700 0.183 0.000 0.802 213 W N 1.077 122.600 121.300 0.372 0.000 2.354 213 W HA -0.175 4.485 4.660 -0.000 0.000 0.315 213 W C 2.034 178.532 176.519 -0.034 0.000 1.206 213 W CA 1.311 58.748 57.345 0.153 0.000 1.290 213 W CB -0.808 28.502 29.460 -0.249 0.000 1.152 213 W HN -0.332 nan 8.180 nan 0.000 0.489 214 V N -0.021 120.145 119.914 0.421 0.000 2.407 214 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 214 V C 1.213 177.149 176.094 -0.264 0.000 1.055 214 V CA 1.802 64.177 62.300 0.125 0.000 1.049 214 V CB -0.955 30.959 31.823 0.151 0.000 0.662 214 V HN 0.226 nan 8.190 nan 0.000 0.455 215 H N -0.866 118.297 119.070 0.154 0.000 2.490 215 H HA 0.489 5.045 4.556 -0.000 0.000 0.285 215 H C 1.650 176.966 175.328 -0.019 0.000 1.127 215 H CA 0.477 56.573 56.048 0.079 0.000 0.993 215 H CB 0.345 30.230 29.762 0.204 0.000 1.653 215 H HN 0.389 nan 8.280 nan 0.000 0.557 216 A N 0.445 123.244 122.820 -0.034 0.000 2.067 216 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 216 A C 2.498 180.033 177.584 -0.082 0.000 1.158 216 A CA 1.459 53.462 52.037 -0.057 0.000 0.661 216 A CB -0.144 18.676 19.000 -0.300 0.000 0.801 216 A HN 0.356 nan 8.150 nan 0.000 0.452 217 S N -0.362 115.270 115.700 -0.113 0.000 2.399 217 S HA -0.105 4.364 4.470 -0.000 0.000 0.231 217 S C 1.874 176.442 174.600 -0.054 0.000 1.022 217 S CA 1.316 59.452 58.200 -0.107 0.000 0.983 217 S CB -0.517 62.628 63.200 -0.091 0.000 0.803 217 S HN 0.545 nan 8.310 nan 0.000 0.480 218 L N 0.676 121.892 121.223 -0.013 0.000 2.017 218 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 218 L C 2.439 179.294 176.870 -0.025 0.000 1.073 218 L CA 1.308 56.136 54.840 -0.021 0.000 0.745 218 L CB -0.679 41.352 42.059 -0.047 0.000 0.894 218 L HN 0.333 nan 8.230 nan 0.000 0.432 219 L N -0.340 120.886 121.223 0.005 0.000 2.083 219 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 219 L C 2.867 179.788 176.870 0.085 0.000 1.083 219 L CA 1.164 56.047 54.840 0.072 0.000 0.752 219 L CB -0.695 41.480 42.059 0.192 0.000 0.899 219 L HN 0.240 nan 8.230 nan 0.000 0.433 220 A N -0.607 122.213 122.820 -0.001 0.000 1.873 220 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 220 A C 2.225 179.723 177.584 -0.142 0.000 1.186 220 A CA 1.398 53.333 52.037 -0.169 0.000 0.616 220 A CB -0.386 18.407 19.000 -0.346 0.000 0.823 220 A HN 0.460 nan 8.150 nan 0.000 0.442 221 Q N -0.572 119.175 119.800 -0.089 0.000 2.245 221 Q HA -0.032 4.308 4.340 -0.000 0.000 0.201 221 Q C 1.134 177.112 176.000 -0.036 0.000 0.955 221 Q CA 0.785 56.554 55.803 -0.058 0.000 0.870 221 Q CB -0.069 28.643 28.738 -0.043 0.000 0.945 221 Q HN 0.557 nan 8.270 nan 0.000 0.461 222 N N 1.086 119.768 118.700 -0.028 0.000 2.515 222 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 222 N C 0.020 175.521 175.510 -0.015 0.000 1.109 222 N CA 0.406 53.447 53.050 -0.014 0.000 0.903 222 N CB -0.030 38.453 38.487 -0.007 0.000 0.969 222 N HN 0.188 nan 8.380 nan 0.000 0.450 223 N N -0.012 118.665 118.700 -0.038 0.000 2.747 223 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 223 N C -1.179 174.325 175.510 -0.011 0.000 1.107 223 N CA 0.626 53.644 53.050 -0.054 0.000 0.707 223 N CB -1.703 36.765 38.487 -0.032 0.000 1.054 223 N HN 0.068 nan 8.380 nan 0.000 0.555 224 T N 0.819 115.378 114.554 0.008 0.000 2.908 224 T HA -0.035 4.315 4.350 -0.000 0.000 0.301 224 T C 0.714 175.402 174.700 -0.020 0.000 1.019 224 T CA -0.058 62.045 62.100 0.005 0.000 1.152 224 T CB 0.572 69.442 68.868 0.003 0.000 0.966 224 T HN 0.259 nan 8.240 nan 0.000 0.540 225 R N 3.336 123.809 120.500 -0.045 0.000 2.351 225 R HA 0.309 4.649 4.340 -0.000 0.000 0.318 225 R C -0.539 175.514 176.300 -0.413 0.000 1.055 225 R CA -0.346 55.681 56.100 -0.121 0.000 0.968 225 R CB -0.429 29.894 30.300 0.038 0.000 0.974 225 R HN 0.526 nan 8.270 nan 0.000 0.439 226 V N 2.828 122.525 119.914 -0.362 0.000 2.513 226 V HA 0.691 4.811 4.120 -0.000 0.000 0.299 226 V C -1.102 174.712 176.094 -0.467 0.000 1.035 226 V CA -1.047 60.971 62.300 -0.470 0.000 0.889 226 V CB 1.783 33.352 31.823 -0.424 0.000 0.988 226 V HN 0.783 nan 8.190 nan 0.000 0.440 227 W N 4.934 125.855 121.300 -0.631 0.000 2.647 227 W HA 0.749 5.408 4.660 -0.001 0.000 0.328 227 W C -2.201 174.114 176.519 -0.340 0.000 1.018 227 W CA -0.774 56.318 57.345 -0.421 0.000 1.245 227 W CB 1.988 31.321 29.460 -0.213 0.000 1.356 227 W HN 0.604 nan 8.180 nan 0.000 0.443 228 V N 6.745 126.419 119.914 -0.401 0.000 2.487 228 V HA 0.380 4.500 4.120 -0.000 0.000 0.298 228 V C -1.270 174.732 176.094 -0.154 0.000 1.028 228 V CA -0.380 61.819 62.300 -0.167 0.000 0.860 228 V CB 1.926 33.693 31.823 -0.094 0.000 0.991 228 V HN 0.497 nan 8.190 nan 0.000 0.427 229 W N 4.142 125.386 121.300 -0.094 0.000 2.739 229 W HA 0.750 5.410 4.660 -0.000 0.000 0.331 229 W C -0.415 176.100 176.519 -0.007 0.000 1.049 229 W CA -0.235 57.060 57.345 -0.083 0.000 1.234 229 W CB 1.972 31.533 29.460 0.168 0.000 1.404 229 W HN 0.509 nan 8.180 nan 0.000 0.477 230 S N 7.188 122.461 115.700 -0.711 0.000 2.616 230 S HA 0.362 4.832 4.470 -0.000 0.000 0.276 230 S C -2.762 171.498 174.600 -0.566 0.000 1.159 230 S CA -0.905 56.984 58.200 -0.518 0.000 1.000 230 S CB 1.394 64.595 63.200 0.002 0.000 1.117 230 S HN 0.290 nan 8.310 nan 0.000 0.464 231 P HA 0.200 nan 4.420 nan 0.000 0.272 231 P C 0.531 177.750 177.300 -0.135 0.000 1.223 231 P CA -0.182 62.694 63.100 -0.374 0.000 0.784 231 P CB 0.244 31.765 31.700 -0.298 0.000 0.923 232 T N -2.242 112.270 114.554 -0.069 0.000 3.366 232 T HA 0.141 4.491 4.350 -0.000 0.000 0.249 232 T C 0.269 174.946 174.700 -0.038 0.000 1.028 232 T CA -0.472 61.602 62.100 -0.044 0.000 0.938 232 T CB -1.507 67.338 68.868 -0.038 0.000 1.046 232 T HN 0.575 nan 8.240 nan 0.000 0.587 233 N N -0.212 118.464 118.700 -0.040 0.000 2.240 233 N HA 0.546 5.286 4.740 -0.000 0.000 0.302 233 N C -2.653 172.845 175.510 -0.020 0.000 1.106 233 N CA -2.206 50.830 53.050 -0.024 0.000 0.778 233 N CB 1.796 40.274 38.487 -0.014 0.000 1.431 233 N HN -0.208 nan 8.380 nan 0.000 0.479 234 P HA 0.164 nan 4.420 nan 0.000 0.257 234 P C 0.338 177.642 177.300 0.007 0.000 1.325 234 P CA -0.060 63.040 63.100 0.000 0.000 0.850 234 P CB -0.210 31.493 31.700 0.006 0.000 1.324 235 G N 0.900 109.699 108.800 -0.001 0.000 2.305 235 G HA2 0.340 4.300 3.960 -0.000 0.000 0.243 235 G HA3 0.340 4.300 3.960 -0.000 0.000 0.243 235 G C -0.358 174.533 174.900 -0.016 0.000 1.288 235 G CA 0.021 45.118 45.100 -0.005 0.000 0.901 235 G HN 0.356 nan 8.290 nan 0.000 0.516 236 A N 2.145 124.952 122.820 -0.021 0.000 2.499 236 A HA 0.583 4.903 4.320 -0.000 0.000 0.280 236 A C 1.013 178.567 177.584 -0.052 0.000 1.135 236 A CA 0.221 52.230 52.037 -0.048 0.000 0.744 236 A CB 0.915 19.907 19.000 -0.013 0.000 1.213 236 A HN 1.387 nan 8.150 nan 0.000 0.434 237 S N 0.995 116.643 115.700 -0.086 0.000 2.383 237 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 237 S C 0.496 175.076 174.600 -0.033 0.000 1.030 237 S CA 1.749 59.915 58.200 -0.057 0.000 1.002 237 S CB -0.110 63.046 63.200 -0.074 0.000 0.829 237 S HN 0.650 nan 8.310 nan 0.000 0.467 238 D N 1.925 122.294 120.400 -0.052 0.000 2.464 238 D HA 0.450 5.090 4.640 -0.000 0.000 0.243 238 D C -2.119 174.152 176.300 -0.049 0.000 1.104 238 D CA -2.656 51.333 54.000 -0.018 0.000 0.883 238 D CB 1.658 42.469 40.800 0.018 0.000 1.050 238 D HN -0.046 nan 8.370 nan 0.000 0.524 239 P HA -0.130 nan 4.420 nan 0.000 0.216 239 P C 1.130 178.149 177.300 -0.469 0.000 1.150 239 P CA 1.256 64.271 63.100 -0.142 0.000 0.843 239 P CB 0.267 31.968 31.700 0.002 0.000 0.787 240 A N 0.119 122.636 122.820 -0.505 0.000 1.940 240 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 240 A C 2.334 179.773 177.584 -0.243 0.000 1.176 240 A CA 2.110 53.749 52.037 -0.664 0.000 0.631 240 A CB -1.589 17.359 19.000 -0.087 0.000 0.814 240 A HN 0.212 nan 8.150 nan 0.000 0.446 241 A N -1.364 121.430 122.820 -0.043 0.000 1.978 241 A HA -0.064 4.255 4.320 -0.000 0.000 0.220 241 A C 1.799 179.554 177.584 0.285 0.000 1.170 241 A CA 1.800 53.925 52.037 0.147 0.000 0.636 241 A CB -0.304 18.804 19.000 0.179 0.000 0.810 241 A HN 0.418 nan 8.150 nan 0.000 0.448 242 M N -0.163 119.527 119.600 0.151 0.000 2.475 242 M HA 0.230 4.710 4.480 -0.000 0.000 0.283 242 M C 0.669 176.969 176.300 0.000 0.000 1.165 242 M CA -0.281 55.185 55.300 0.278 0.000 0.976 242 M CB -0.755 31.995 32.600 0.249 0.000 1.428 242 M HN 0.687 nan 8.290 nan 0.000 0.495 243 I N -0.756 119.600 120.570 -0.357 0.000 5.239 243 I HA -0.331 3.839 4.170 -0.000 0.000 0.126 243 I C 0.686 176.716 176.117 -0.146 0.000 1.406 243 I CA 0.613 61.614 61.300 -0.498 0.000 2.630 243 I CB -2.504 35.133 38.000 -0.606 0.000 2.481 243 I HN 0.614 nan 8.210 nan 0.000 0.319 244 G N 0.691 109.395 108.800 -0.161 0.000 2.179 244 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 244 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 244 G C 0.294 175.278 174.900 0.140 0.000 1.010 244 G CA 0.653 45.829 45.100 0.128 0.000 0.736 244 G HN 0.760 nan 8.290 nan 0.000 0.513 245 Q N -1.399 118.495 119.800 0.156 0.000 2.227 245 Q HA 0.570 4.909 4.340 -0.000 0.000 0.332 245 Q C 1.547 177.695 176.000 0.246 0.000 0.878 245 Q CA 0.371 56.304 55.803 0.217 0.000 1.120 245 Q CB 0.572 29.472 28.738 0.271 0.000 1.315 245 Q HN 0.664 nan 8.270 nan 0.000 0.414 246 A N 0.470 123.377 122.820 0.145 0.000 2.019 246 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 246 A C 2.073 179.652 177.584 -0.008 0.000 1.164 246 A CA 1.780 53.858 52.037 0.068 0.000 0.644 246 A CB -0.077 18.962 19.000 0.065 0.000 0.805 246 A HN 0.405 nan 8.150 nan 0.000 0.449 247 A N -0.462 122.369 122.820 0.019 0.000 1.972 247 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 247 A C 1.941 179.513 177.584 -0.020 0.000 1.169 247 A CA 1.551 53.587 52.037 -0.001 0.000 0.635 247 A CB -0.318 18.690 19.000 0.013 0.000 0.810 247 A HN 0.456 nan 8.150 nan 0.000 0.446 248 E N -0.119 120.082 120.200 0.001 0.000 2.107 248 E HA -0.070 4.279 4.350 -0.000 0.000 0.191 248 E C 2.329 178.830 176.600 -0.164 0.000 0.982 248 E CA 1.081 57.482 56.400 0.002 0.000 0.809 248 E CB -0.444 29.362 29.700 0.178 0.000 0.756 248 E HN 0.576 nan 8.360 nan 0.000 0.459 249 A N 1.301 123.828 122.820 -0.489 0.000 1.930 249 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 249 A C 2.230 179.700 177.584 -0.190 0.000 1.175 249 A CA 1.555 53.206 52.037 -0.642 0.000 0.627 249 A CB -0.502 17.978 19.000 -0.867 0.000 0.815 249 A HN 0.248 nan 8.150 nan 0.000 0.443 250 M N -0.237 119.296 119.600 -0.112 0.000 2.065 250 M HA -0.123 4.357 4.480 -0.000 0.000 0.259 250 M C 2.058 178.361 176.300 0.005 0.000 1.069 250 M CA 2.124 57.407 55.300 -0.028 0.000 1.110 250 M CB -0.438 32.141 32.600 -0.035 0.000 1.328 250 M HN 0.378 nan 8.290 nan 0.000 0.405 251 G N -0.349 108.447 108.800 -0.006 0.000 2.408 251 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 251 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 251 G C 1.142 176.102 174.900 0.099 0.000 1.150 251 G CA 0.939 46.052 45.100 0.022 0.000 0.776 251 G HN 0.442 nan 8.290 nan 0.000 0.542 252 N N 0.856 119.625 118.700 0.115 0.000 2.120 252 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 252 N C 2.498 178.219 175.510 0.352 0.000 1.024 252 N CA 1.253 54.453 53.050 0.249 0.000 0.852 252 N CB -0.253 38.368 38.487 0.223 0.000 1.003 252 N HN 0.200 nan 8.380 nan 0.000 0.424 253 S N 0.179 116.051 115.700 0.288 0.000 2.387 253 S HA -0.070 4.399 4.470 -0.000 0.000 0.226 253 S C 1.901 176.827 174.600 0.544 0.000 1.026 253 S CA 0.741 59.201 58.200 0.434 0.000 0.972 253 S CB -0.008 63.431 63.200 0.397 0.000 0.814 253 S HN 0.254 nan 8.310 nan 0.000 0.477 254 R N 1.928 122.576 120.500 0.247 0.000 2.073 254 R HA 0.136 4.475 4.340 -0.000 0.000 0.234 254 R C 2.099 178.518 176.300 0.197 0.000 1.134 254 R CA 1.664 57.752 56.100 -0.020 0.000 0.952 254 R CB -0.662 29.512 30.300 -0.209 0.000 0.850 254 R HN 0.369 nan 8.270 nan 0.000 0.433 255 M N -0.686 119.079 119.600 0.276 0.000 2.213 255 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 255 M C 1.844 178.475 176.300 0.552 0.000 1.062 255 M CA 1.481 57.010 55.300 0.382 0.000 1.105 255 M CB -0.304 32.529 32.600 0.389 0.000 1.385 255 M HN 0.178 nan 8.290 nan 0.000 0.417 256 F N 0.057 120.291 119.950 0.474 0.000 2.186 256 F HA -0.253 4.273 4.527 -0.001 0.000 0.299 256 F C 2.302 178.273 175.800 0.285 0.000 1.090 256 F CA 1.375 59.633 58.000 0.431 0.000 1.307 256 F CB -0.467 38.793 39.000 0.433 0.000 1.019 256 F HN 0.102 nan 8.300 nan 0.000 0.489 257 Y N 1.629 122.049 120.300 0.200 0.000 2.145 257 Y HA -0.250 4.300 4.550 -0.001 0.000 0.286 257 Y C 2.182 177.903 175.900 -0.298 0.000 1.145 257 Y CA 2.171 60.115 58.100 -0.260 0.000 1.148 257 Y CB -1.060 37.278 38.460 -0.204 0.000 0.981 257 Y HN 0.052 nan 8.280 nan 0.000 0.507 258 N N 0.293 118.782 118.700 -0.352 0.000 2.188 258 N HA -0.178 4.561 4.740 -0.000 0.000 0.184 258 N C 1.846 177.142 175.510 -0.356 0.000 1.018 258 N CA 1.518 54.320 53.050 -0.414 0.000 0.858 258 N CB -0.538 37.855 38.487 -0.157 0.000 0.989 258 N HN 0.512 nan 8.380 nan 0.000 0.426 259 Q N 0.081 119.691 119.800 -0.318 0.000 2.079 259 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 259 Q C 1.995 177.673 176.000 -0.537 0.000 0.974 259 Q CA 1.146 56.634 55.803 -0.526 0.000 0.840 259 Q CB -0.513 27.622 28.738 -1.007 0.000 0.898 259 Q HN 0.432 nan 8.270 nan 0.000 0.430 260 Y N 0.630 120.505 120.300 -0.708 0.000 2.128 260 Y HA -0.200 4.350 4.550 -0.001 0.000 0.284 260 Y C 1.900 177.563 175.900 -0.394 0.000 1.154 260 Y CA 1.971 59.712 58.100 -0.599 0.000 1.149 260 Y CB 0.010 38.096 38.460 -0.624 0.000 0.976 260 Y HN 0.055 nan 8.280 nan 0.000 0.505 261 R N -0.598 119.654 120.500 -0.412 0.000 2.115 261 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 261 R C 2.350 178.437 176.300 -0.355 0.000 1.100 261 R CA 1.215 57.074 56.100 -0.402 0.000 0.980 261 R CB -0.682 29.355 30.300 -0.437 0.000 0.875 261 R HN 0.284 nan 8.270 nan 0.000 0.445 262 S N 0.778 116.267 115.700 -0.352 0.000 2.453 262 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 262 S C 1.803 176.242 174.600 -0.269 0.000 1.005 262 S CA 1.032 59.065 58.200 -0.278 0.000 0.949 262 S CB 0.094 63.139 63.200 -0.258 0.000 0.774 262 S HN 0.310 nan 8.310 nan 0.000 0.510 263 V N -1.465 118.249 119.914 -0.332 0.000 3.633 263 V HA 0.588 4.708 4.120 -0.000 0.000 0.283 263 V C 1.071 176.998 176.094 -0.279 0.000 1.305 263 V CA 0.386 62.510 62.300 -0.293 0.000 1.153 263 V CB -0.693 30.940 31.823 -0.317 0.000 0.950 263 V HN 0.428 nan 8.190 nan 0.000 0.432 264 G N -0.532 108.091 108.800 -0.295 0.000 2.134 264 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.209 264 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.209 264 G C 0.498 175.235 174.900 -0.271 0.000 0.993 264 G CA -0.214 44.760 45.100 -0.211 0.000 0.669 264 G HN 1.435 nan 8.290 nan 0.000 0.519 265 G N 0.291 108.711 108.800 -0.634 0.000 2.378 265 G HA2 0.523 4.483 3.960 -0.000 0.000 0.255 265 G HA3 0.523 4.483 3.960 -0.000 0.000 0.255 265 G C 0.490 175.149 174.900 -0.402 0.000 1.270 265 G CA 0.394 44.860 45.100 -1.056 0.000 0.876 265 G HN 1.237 nan 8.290 nan 0.000 0.521 266 H N 0.729 119.747 119.070 -0.087 0.000 3.109 266 H HA 0.197 4.753 4.556 -0.001 0.000 0.248 266 H C -0.305 175.127 175.328 0.173 0.000 1.177 266 H CA -0.541 55.554 56.048 0.078 0.000 0.977 266 H CB 0.340 30.106 29.762 0.007 0.000 2.165 266 H HN 0.461 nan 8.280 nan 0.000 0.693 267 N N 1.090 119.893 118.700 0.171 0.000 2.610 267 N HA 0.243 4.982 4.740 -0.000 0.000 0.307 267 N C -0.440 175.171 175.510 0.167 0.000 1.813 267 N CA 0.066 53.211 53.050 0.158 0.000 0.901 267 N CB 0.862 39.374 38.487 0.042 0.000 1.354 267 N HN 0.566 nan 8.380 nan 0.000 0.491 268 G N -0.756 108.196 108.800 0.253 0.000 2.453 268 G HA2 0.410 4.369 3.960 -0.000 0.000 0.323 268 G HA3 0.410 4.369 3.960 -0.000 0.000 0.323 268 G C -1.612 173.269 174.900 -0.031 0.000 1.198 268 G CA -0.420 44.687 45.100 0.011 0.000 0.959 268 G HN 0.443 nan 8.290 nan 0.000 0.482 269 H N 0.170 118.905 119.070 -0.559 0.000 2.658 269 H HA 0.654 5.210 4.556 -0.000 0.000 0.337 269 H C -1.551 173.163 175.328 -1.023 0.000 1.009 269 H CA -0.752 54.925 56.048 -0.618 0.000 1.231 269 H CB 0.862 30.161 29.762 -0.772 0.000 1.508 269 H HN 0.264 nan 8.280 nan 0.000 0.517 270 F N 2.899 122.315 119.950 -0.889 0.000 2.540 270 F HA 0.333 4.860 4.527 -0.001 0.000 0.317 270 F C -0.544 174.663 175.800 -0.989 0.000 1.104 270 F CA -0.812 56.672 58.000 -0.860 0.000 0.913 270 F CB 2.081 40.673 39.000 -0.679 0.000 1.170 270 F HN 0.499 nan 8.300 nan 0.000 0.450 271 D N 2.630 122.504 120.400 -0.877 0.000 2.736 271 D HA 0.356 4.996 4.640 -0.000 0.000 0.243 271 D C -1.492 174.324 176.300 -0.806 0.000 1.304 271 D CA -0.316 53.323 54.000 -0.601 0.000 0.934 271 D CB 0.850 41.523 40.800 -0.213 0.000 1.382 271 D HN 0.310 nan 8.370 nan 0.000 0.571 272 F N 4.603 124.420 119.950 -0.220 0.000 2.531 272 F HA 0.327 4.854 4.527 -0.000 0.000 0.333 272 F C -1.796 173.889 175.800 -0.191 0.000 1.292 272 F CA -1.405 56.445 58.000 -0.250 0.000 1.184 272 F CB 1.315 40.198 39.000 -0.196 0.000 1.426 272 F HN 0.025 nan 8.300 nan 0.000 0.559 273 P HA 0.180 nan 4.420 nan 0.000 0.275 273 P C 0.439 177.729 177.300 -0.017 0.000 1.228 273 P CA -0.001 63.093 63.100 -0.010 0.000 0.786 273 P CB 1.775 33.508 31.700 0.054 0.000 0.927 274 A N 2.842 125.669 122.820 0.012 0.000 1.873 274 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 274 A C 1.288 178.875 177.584 0.006 0.000 1.186 274 A CA 1.669 53.709 52.037 0.006 0.000 0.616 274 A CB -1.081 17.927 19.000 0.014 0.000 0.823 274 A HN 0.734 nan 8.150 nan 0.000 0.442 275 S N -2.024 113.695 115.700 0.030 0.000 2.690 275 S HA 0.656 5.126 4.470 -0.000 0.000 0.291 275 S C 0.007 174.654 174.600 0.079 0.000 1.138 275 S CA 0.013 58.240 58.200 0.045 0.000 1.013 275 S CB 1.446 64.679 63.200 0.054 0.000 1.053 275 S HN 1.995 nan 8.310 nan 0.000 0.539 276 G N 0.649 109.502 108.800 0.090 0.000 2.435 276 G HA2 0.243 4.203 3.960 -0.000 0.000 0.603 276 G HA3 0.243 4.203 3.960 -0.000 0.000 0.603 276 G C -1.576 173.389 174.900 0.109 0.000 1.496 276 G CA -0.825 44.376 45.100 0.168 0.000 0.896 276 G HN 0.921 nan 8.290 nan 0.000 0.657 277 D N 0.159 120.611 120.400 0.087 0.000 2.302 277 D HA 0.318 4.958 4.640 -0.000 0.000 0.248 277 D C 0.568 176.842 176.300 -0.043 0.000 1.094 277 D CA -0.410 53.573 54.000 -0.028 0.000 0.897 277 D CB 0.604 41.330 40.800 -0.124 0.000 1.200 277 D HN 0.250 nan 8.370 nan 0.000 0.429 278 N N 2.679 121.333 118.700 -0.078 0.000 2.968 278 N HA 0.383 5.123 4.740 -0.000 0.000 0.271 278 N C -0.107 175.061 175.510 -0.570 0.000 1.174 278 N CA -0.108 52.918 53.050 -0.040 0.000 1.096 278 N CB 0.704 39.268 38.487 0.128 0.000 1.403 278 N HN 0.493 nan 8.380 nan 0.000 0.522 279 G N -0.513 107.355 108.800 -1.554 0.000 2.441 279 G HA2 0.138 4.098 3.960 -0.000 0.000 0.294 279 G HA3 0.138 4.098 3.960 -0.000 0.000 0.294 279 G C -0.347 173.428 174.900 -1.875 0.000 1.393 279 G CA -0.870 43.062 45.100 -1.948 0.000 0.796 279 G HN 0.318 nan 8.290 nan 0.000 0.494 280 W N 0.102 120.895 121.300 -0.844 0.000 2.392 280 W HA 0.096 4.755 4.660 -0.001 0.000 0.279 280 W C 2.430 178.787 176.519 -0.269 0.000 1.225 280 W CA 1.063 58.188 57.345 -0.367 0.000 1.233 280 W CB 0.161 29.510 29.460 -0.184 0.000 1.122 280 W HN 0.713 nan 8.180 nan 0.000 0.561 281 G N -0.652 108.094 108.800 -0.089 0.000 2.450 281 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.220 281 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.220 281 G C 1.540 176.401 174.900 -0.064 0.000 1.130 281 G CA 1.459 46.529 45.100 -0.050 0.000 0.760 281 G HN 0.239 nan 8.290 nan 0.000 0.557 282 S N -1.089 114.508 115.700 -0.173 0.000 2.475 282 S HA 0.066 4.535 4.470 -0.000 0.000 0.224 282 S C 1.854 176.344 174.600 -0.184 0.000 1.042 282 S CA -0.082 58.035 58.200 -0.138 0.000 0.935 282 S CB -0.098 63.104 63.200 0.004 0.000 0.801 282 S HN 0.537 nan 8.310 nan 0.000 0.509 283 W N 2.405 123.578 121.300 -0.211 0.000 2.388 283 W HA 0.196 4.856 4.660 -0.000 0.000 0.294 283 W C 2.625 179.153 176.519 0.015 0.000 1.212 283 W CA 0.339 57.545 57.345 -0.231 0.000 1.271 283 W CB -1.407 27.800 29.460 -0.421 0.000 1.126 283 W HN 0.315 nan 8.180 nan 0.000 0.535 284 A N 1.509 124.522 122.820 0.321 0.000 1.845 284 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 284 A C 0.210 177.894 177.584 0.166 0.000 1.195 284 A CA 2.264 54.483 52.037 0.303 0.000 0.616 284 A CB -2.149 16.980 19.000 0.215 0.000 0.832 284 A HN 0.112 nan 8.150 nan 0.000 0.443 285 P HA -0.164 nan 4.420 nan 0.000 0.218 285 P C 1.348 178.635 177.300 -0.021 0.000 1.149 285 P CA 1.630 64.744 63.100 0.024 0.000 0.817 285 P CB -0.074 31.634 31.700 0.012 0.000 0.785 286 Q N -0.190 119.558 119.800 -0.088 0.000 2.224 286 Q HA -0.108 4.231 4.340 -0.000 0.000 0.203 286 Q C 2.009 177.938 176.000 -0.117 0.000 0.970 286 Q CA 0.879 56.568 55.803 -0.191 0.000 0.865 286 Q CB -1.255 27.162 28.738 -0.535 0.000 0.922 286 Q HN 0.108 nan 8.270 nan 0.000 0.445 287 L N -0.471 120.744 121.223 -0.014 0.000 2.083 287 L HA 0.045 4.385 4.340 -0.000 0.000 0.209 287 L C 1.972 178.755 176.870 -0.145 0.000 1.083 287 L CA 2.284 57.072 54.840 -0.086 0.000 0.752 287 L CB -1.048 41.034 42.059 0.037 0.000 0.899 287 L HN 0.292 nan 8.230 nan 0.000 0.433 288 G N -1.113 107.644 108.800 -0.070 0.000 2.418 288 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 288 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 288 G C 1.593 176.436 174.900 -0.094 0.000 1.158 288 G CA 0.730 45.785 45.100 -0.074 0.000 0.771 288 G HN 0.610 nan 8.290 nan 0.000 0.545 289 A N 1.038 123.814 122.820 -0.073 0.000 1.969 289 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 289 A C 2.359 179.868 177.584 -0.124 0.000 1.169 289 A CA 1.914 53.941 52.037 -0.017 0.000 0.635 289 A CB -0.350 18.706 19.000 0.092 0.000 0.810 289 A HN 0.637 nan 8.150 nan 0.000 0.445 290 M N -0.559 118.792 119.600 -0.416 0.000 2.428 290 M HA 0.122 4.601 4.480 -0.000 0.000 0.239 290 M C 1.585 177.498 176.300 -0.644 0.000 1.121 290 M CA 1.118 55.819 55.300 -1.000 0.000 1.019 290 M CB -0.097 31.420 32.600 -1.804 0.000 1.485 290 M HN 0.276 nan 8.290 nan 0.000 0.484 291 S N 0.759 116.224 115.700 -0.392 0.000 2.368 291 S HA -0.057 4.412 4.470 -0.000 0.000 0.225 291 S C 2.002 176.441 174.600 -0.267 0.000 1.030 291 S CA 1.391 59.401 58.200 -0.317 0.000 0.999 291 S CB -1.578 61.495 63.200 -0.213 0.000 0.844 291 S HN 0.646 nan 8.310 nan 0.000 0.459 292 G N 1.155 109.838 108.800 -0.195 0.000 2.432 292 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 292 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 292 G C 1.156 175.979 174.900 -0.127 0.000 1.135 292 G CA 0.968 45.991 45.100 -0.128 0.000 0.767 292 G HN 0.619 nan 8.290 nan 0.000 0.550 293 D N -0.031 120.273 120.400 -0.160 0.000 2.149 293 D HA 0.008 4.648 4.640 -0.000 0.000 0.201 293 D C 2.494 178.678 176.300 -0.193 0.000 0.972 293 D CA 0.352 54.317 54.000 -0.058 0.000 0.835 293 D CB -0.054 40.805 40.800 0.098 0.000 0.966 293 D HN 0.356 nan 8.370 nan 0.000 0.476 294 I N -0.335 119.921 120.570 -0.523 0.000 2.179 294 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 294 I C 2.282 178.129 176.117 -0.451 0.000 1.088 294 I CA 0.603 61.381 61.300 -0.871 0.000 1.357 294 I CB -0.203 37.281 38.000 -0.860 0.000 1.051 294 I HN -0.023 nan 8.210 nan 0.000 0.409 295 V N 1.051 120.789 119.914 -0.292 0.000 2.343 295 V HA -0.226 3.893 4.120 -0.000 0.000 0.247 295 V C 2.551 178.573 176.094 -0.119 0.000 1.051 295 V CA 2.186 64.382 62.300 -0.175 0.000 1.036 295 V CB -1.399 30.345 31.823 -0.131 0.000 0.654 295 V HN 0.601 nan 8.190 nan 0.000 0.451 296 G N -0.720 108.023 108.800 -0.096 0.000 2.422 296 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 296 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 296 G C 1.663 176.548 174.900 -0.026 0.000 1.140 296 G CA 0.991 46.067 45.100 -0.040 0.000 0.775 296 G HN 0.611 nan 8.290 nan 0.000 0.545 297 A N 0.678 123.478 122.820 -0.034 0.000 1.935 297 A HA 0.271 4.591 4.320 -0.000 0.000 0.214 297 A C 2.304 179.847 177.584 -0.069 0.000 1.178 297 A CA 1.322 53.367 52.037 0.014 0.000 0.640 297 A CB -0.174 18.932 19.000 0.177 0.000 0.825 297 A HN 0.690 nan 8.150 nan 0.000 0.447 298 I N -4.426 116.061 120.570 -0.139 0.000 4.032 298 I HA 0.341 4.511 4.170 -0.000 0.000 0.313 298 I C 1.078 177.065 176.117 -0.216 0.000 1.272 298 I CA -0.186 60.974 61.300 -0.233 0.000 1.307 298 I CB 0.110 37.987 38.000 -0.205 0.000 1.155 298 I HN 0.088 nan 8.210 nan 0.000 0.431 299 R N 0.000 120.447 120.500 -0.088 0.000 2.786 299 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 299 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 299 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535