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 2r0h_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFHILRLEST VDLSEPLKDN GIIVFQSDKL DLEPSPNLGP TGIDNTNVNL DATA SEQUENCE INAKGDVLLH IGIRRRENAF VFNSIPYGES RGPEERIPLE GTFGDRRDPS DATA SEQUENCE ITIFDHPDRY QIMIDYKTVY YYKKRLEGRC EKVSYKINEG QTPPFSDVLG DATA SEQUENCE VTVLYFANV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 F N 4.669 124.436 119.950 -0.304 0.000 2.421 2 F HA 0.804 5.328 4.527 -0.005 0.000 0.337 2 F C -0.946 174.571 175.800 -0.471 0.000 1.105 2 F CA 0.205 58.042 58.000 -0.272 0.000 1.049 2 F CB 0.872 39.781 39.000 -0.150 0.000 1.139 2 F HN 0.761 nan 8.300 nan 0.000 0.479 3 H N 5.118 123.661 119.070 -0.878 0.000 2.806 3 H HA 0.479 5.032 4.556 -0.006 0.000 0.367 3 H C -0.911 173.930 175.328 -0.812 0.000 1.136 3 H CA -0.878 54.795 56.048 -0.625 0.000 1.178 3 H CB 1.700 31.252 29.762 -0.350 0.000 1.718 3 H HN 0.365 nan 8.280 nan 0.000 0.540 4 I N 2.908 123.311 120.570 -0.279 0.000 2.342 4 I HA 0.119 4.285 4.170 -0.007 0.000 0.291 4 I C -0.612 175.470 176.117 -0.059 0.000 1.010 4 I CA -0.478 60.730 61.300 -0.152 0.000 1.308 4 I CB 0.993 38.999 38.000 0.010 0.000 1.400 4 I HN 0.358 nan 8.210 nan 0.000 0.488 5 L N 8.352 129.559 121.223 -0.027 0.000 2.345 5 L HA 0.453 4.789 4.340 -0.007 0.000 0.274 5 L C -0.080 176.887 176.870 0.162 0.000 0.999 5 L CA -0.336 54.538 54.840 0.057 0.000 0.849 5 L CB 0.718 42.813 42.059 0.061 0.000 1.220 5 L HN 0.489 nan 8.230 nan 0.000 0.422 6 R N 3.083 123.669 120.500 0.144 0.000 2.531 6 R HA 0.435 4.771 4.340 -0.007 0.000 0.273 6 R C -0.579 175.815 176.300 0.156 0.000 1.070 6 R CA -1.085 55.108 56.100 0.154 0.000 1.112 6 R CB 0.804 31.149 30.300 0.076 0.000 1.049 6 R HN 0.530 nan 8.270 nan 0.000 0.508 7 L N 2.926 124.171 121.223 0.037 0.000 2.525 7 L HA -0.068 4.267 4.340 -0.007 0.000 0.278 7 L C 0.117 176.867 176.870 -0.200 0.000 1.218 7 L CA 0.856 55.471 54.840 -0.374 0.000 0.878 7 L CB -0.178 41.625 42.059 -0.427 0.000 1.127 7 L HN 0.683 nan 8.230 nan 0.000 0.492 8 E N 1.682 121.748 120.200 -0.223 0.000 2.553 8 E HA -0.179 4.166 4.350 -0.007 0.000 0.264 8 E C -0.454 176.127 176.600 -0.032 0.000 1.068 8 E CA 0.990 57.328 56.400 -0.104 0.000 0.774 8 E CB -1.956 27.688 29.700 -0.094 0.000 1.349 8 E HN 0.812 nan 8.360 nan 0.000 0.404 9 S N -2.255 113.448 115.700 0.005 0.000 2.651 9 S HA 0.795 5.260 4.470 -0.007 0.000 0.279 9 S C -0.206 174.429 174.600 0.057 0.000 1.148 9 S CA -0.576 57.643 58.200 0.032 0.000 0.837 9 S CB 3.017 66.239 63.200 0.038 0.000 1.138 9 S HN -0.046 nan 8.310 nan 0.000 0.478 10 T N 1.176 115.757 114.554 0.044 0.000 2.876 10 T HA 0.740 5.085 4.350 -0.007 0.000 0.289 10 T C -0.738 173.970 174.700 0.014 0.000 1.014 10 T CA -0.579 61.545 62.100 0.040 0.000 0.986 10 T CB 1.406 70.294 68.868 0.034 0.000 1.021 10 T HN 1.463 nan 8.240 nan 0.000 0.458 11 V N -0.260 119.645 119.914 -0.015 0.000 2.709 11 V HA 0.673 4.789 4.120 -0.007 0.000 0.308 11 V C -0.978 175.043 176.094 -0.121 0.000 1.062 11 V CA -1.113 61.151 62.300 -0.060 0.000 0.901 11 V CB 1.946 33.717 31.823 -0.087 0.000 1.003 11 V HN 0.666 nan 8.190 nan 0.000 0.425 12 D N 3.927 124.264 120.400 -0.104 0.000 2.350 12 D HA 0.457 5.093 4.640 -0.007 0.000 0.249 12 D C 0.306 176.464 176.300 -0.238 0.000 1.119 12 D CA 0.126 54.055 54.000 -0.118 0.000 0.886 12 D CB 1.555 42.324 40.800 -0.051 0.000 1.195 12 D HN 0.614 nan 8.370 nan 0.000 0.437 13 L N 1.169 122.248 121.223 -0.240 0.000 2.464 13 L HA 0.025 4.360 4.340 -0.007 0.000 0.264 13 L C 1.952 178.796 176.870 -0.043 0.000 1.199 13 L CA -0.313 54.349 54.840 -0.295 0.000 0.818 13 L CB 0.565 42.521 42.059 -0.172 0.000 1.102 13 L HN 0.465 nan 8.230 nan 0.000 0.473 14 S N 0.179 115.965 115.700 0.144 0.000 2.419 14 S HA -0.111 4.355 4.470 -0.007 0.000 0.233 14 S C 0.346 174.988 174.600 0.069 0.000 1.016 14 S CA 0.825 59.112 58.200 0.144 0.000 0.974 14 S CB -0.333 62.966 63.200 0.166 0.000 0.786 14 S HN 0.800 nan 8.310 nan 0.000 0.492 15 E N -0.359 119.875 120.200 0.057 0.000 2.423 15 E HA 0.562 4.908 4.350 -0.007 0.000 0.280 15 E C -3.535 173.086 176.600 0.035 0.000 1.030 15 E CA -2.672 53.753 56.400 0.041 0.000 0.812 15 E CB 0.450 30.180 29.700 0.049 0.000 1.313 15 E HN -0.044 nan 8.360 nan 0.000 0.456 16 P HA 0.043 nan 4.420 nan 0.000 0.269 16 P C -0.635 176.700 177.300 0.058 0.000 1.209 16 P CA -0.545 62.573 63.100 0.030 0.000 0.776 16 P CB 0.312 32.029 31.700 0.029 0.000 0.876 17 L N 3.219 124.472 121.223 0.051 0.000 2.534 17 L HA 0.053 4.389 4.340 -0.007 0.000 0.271 17 L C 0.415 177.357 176.870 0.121 0.000 1.178 17 L CA 0.649 55.533 54.840 0.072 0.000 0.907 17 L CB -0.562 41.508 42.059 0.018 0.000 1.164 17 L HN 0.257 nan 8.230 nan 0.000 0.482 18 K N 3.378 123.923 120.400 0.241 0.000 2.120 18 K HA 0.173 4.489 4.320 -0.007 0.000 0.245 18 K C -0.363 176.346 176.600 0.182 0.000 1.024 18 K CA -0.896 55.500 56.287 0.182 0.000 0.906 18 K CB 0.315 32.865 32.500 0.084 0.000 1.051 18 K HN 0.564 nan 8.250 nan 0.000 0.491 19 D N 2.247 122.702 120.400 0.092 0.000 2.571 19 D HA -0.092 4.543 4.640 -0.007 0.000 0.231 19 D C 0.295 176.641 176.300 0.076 0.000 1.133 19 D CA 0.829 54.867 54.000 0.063 0.000 0.862 19 D CB 0.054 40.880 40.800 0.043 0.000 1.179 19 D HN 0.492 nan 8.370 nan 0.000 0.474 20 N N 0.078 118.763 118.700 -0.026 0.000 2.741 20 N HA -0.138 4.597 4.740 -0.007 0.000 0.251 20 N C 0.503 175.765 175.510 -0.414 0.000 1.112 20 N CA 1.142 54.069 53.050 -0.205 0.000 0.750 20 N CB -1.391 37.120 38.487 0.039 0.000 1.119 20 N HN 0.573 nan 8.380 nan 0.000 0.561 21 G N 0.183 108.829 108.800 -0.257 0.000 2.544 21 G HA2 0.489 4.444 3.960 -0.007 0.000 0.242 21 G HA3 0.489 4.444 3.960 -0.007 0.000 0.242 21 G C 0.223 174.723 174.900 -0.666 0.000 1.247 21 G CA -0.262 44.507 45.100 -0.551 0.000 0.840 21 G HN 0.287 nan 8.290 nan 0.000 0.578 22 I N 1.074 121.237 120.570 -0.678 0.000 2.436 22 I HA 0.348 4.514 4.170 -0.007 0.000 0.289 22 I C -0.434 175.498 176.117 -0.307 0.000 1.010 22 I CA -0.469 60.577 61.300 -0.425 0.000 1.098 22 I CB 2.028 39.848 38.000 -0.300 0.000 1.266 22 I HN 0.193 nan 8.210 nan 0.000 0.434 23 I N 6.730 127.175 120.570 -0.208 0.000 2.389 23 I HA 0.394 4.560 4.170 -0.007 0.000 0.288 23 I C -0.712 175.282 176.117 -0.205 0.000 0.999 23 I CA -0.859 60.290 61.300 -0.252 0.000 1.129 23 I CB 2.046 39.874 38.000 -0.286 0.000 1.288 23 I HN 0.165 nan 8.210 nan 0.000 0.444 24 V N 6.840 126.614 119.914 -0.234 0.000 2.357 24 V HA 0.370 4.486 4.120 -0.007 0.000 0.284 24 V C -0.500 175.439 176.094 -0.258 0.000 1.018 24 V CA -0.515 61.708 62.300 -0.129 0.000 0.841 24 V CB 1.166 32.995 31.823 0.010 0.000 0.991 24 V HN 0.380 nan 8.190 nan 0.000 0.437 25 F N 3.414 123.270 119.950 -0.157 0.000 2.391 25 F HA 0.497 5.021 4.527 -0.006 0.000 0.359 25 F C 0.715 176.371 175.800 -0.240 0.000 1.122 25 F CA -0.169 57.695 58.000 -0.227 0.000 1.120 25 F CB 1.077 39.891 39.000 -0.311 0.000 1.142 25 F HN 0.429 nan 8.300 nan 0.000 0.483 26 Q N 2.150 121.920 119.800 -0.050 0.000 2.316 26 Q HA 0.466 4.802 4.340 -0.007 0.000 0.264 26 Q C -0.645 175.312 176.000 -0.072 0.000 0.987 26 Q CA -0.789 54.985 55.803 -0.049 0.000 0.852 26 Q CB 2.411 31.171 28.738 0.037 0.000 1.287 26 Q HN 0.610 nan 8.270 nan 0.000 0.448 27 S N 0.806 116.451 115.700 -0.092 0.000 2.537 27 S HA 0.243 4.709 4.470 -0.007 0.000 0.301 27 S C -0.175 174.455 174.600 0.051 0.000 1.092 27 S CA -0.675 57.507 58.200 -0.031 0.000 1.048 27 S CB 0.909 64.087 63.200 -0.037 0.000 1.053 27 S HN 0.727 nan 8.310 nan 0.000 0.501 28 D N 2.365 122.812 120.400 0.078 0.000 2.363 28 D HA 0.261 4.897 4.640 -0.007 0.000 0.214 28 D C -0.118 176.232 176.300 0.083 0.000 1.093 28 D CA 0.083 54.129 54.000 0.077 0.000 0.837 28 D CB 0.046 40.887 40.800 0.068 0.000 0.948 28 D HN 0.395 nan 8.370 nan 0.000 0.507 29 K N -0.544 119.921 120.400 0.108 0.000 2.536 29 K HA 0.574 4.889 4.320 -0.007 0.000 0.269 29 K C -1.871 174.799 176.600 0.118 0.000 0.965 29 K CA -1.082 55.261 56.287 0.093 0.000 0.860 29 K CB 2.549 35.092 32.500 0.071 0.000 1.423 29 K HN -0.040 nan 8.250 nan 0.000 0.438 30 L N 1.267 122.517 121.223 0.046 0.000 2.464 30 L HA 0.523 4.859 4.340 -0.007 0.000 0.266 30 L C -2.009 174.801 176.870 -0.101 0.000 0.965 30 L CA -0.053 54.768 54.840 -0.031 0.000 0.833 30 L CB 2.017 44.088 42.059 0.021 0.000 1.296 30 L HN 0.635 nan 8.230 nan 0.000 0.405 31 D N 4.168 124.440 120.400 -0.214 0.000 2.319 31 D HA 0.252 4.888 4.640 -0.007 0.000 0.237 31 D C 0.250 176.403 176.300 -0.245 0.000 1.353 31 D CA -0.197 53.699 54.000 -0.174 0.000 0.992 31 D CB 0.846 41.567 40.800 -0.133 0.000 1.368 31 D HN 0.617 nan 8.370 nan 0.000 0.564 32 L N 1.218 122.319 121.223 -0.203 0.000 2.552 32 L HA 0.101 4.436 4.340 -0.007 0.000 0.227 32 L C 0.955 177.731 176.870 -0.157 0.000 1.146 32 L CA 0.476 55.193 54.840 -0.206 0.000 0.858 32 L CB 0.023 42.001 42.059 -0.136 0.000 0.969 32 L HN 0.241 nan 8.230 nan 0.000 0.451 33 E N 1.147 121.271 120.200 -0.127 0.000 2.360 33 E HA 0.157 4.503 4.350 -0.007 0.000 0.269 33 E C -2.058 174.471 176.600 -0.118 0.000 1.022 33 E CA -1.895 54.445 56.400 -0.101 0.000 0.887 33 E CB 0.390 30.044 29.700 -0.077 0.000 0.990 33 E HN -0.040 nan 8.360 nan 0.000 0.426 34 P HA -0.069 nan 4.420 nan 0.000 0.268 34 P C -0.112 177.129 177.300 -0.099 0.000 1.208 34 P CA 0.094 63.129 63.100 -0.108 0.000 0.777 34 P CB 0.477 32.125 31.700 -0.086 0.000 0.875 35 S N 3.240 118.877 115.700 -0.105 0.000 2.563 35 S HA 0.032 4.498 4.470 -0.007 0.000 0.294 35 S C -1.205 173.353 174.600 -0.071 0.000 1.279 35 S CA -0.822 57.323 58.200 -0.091 0.000 1.069 35 S CB -0.497 62.648 63.200 -0.091 0.000 0.828 35 S HN 0.262 nan 8.310 nan 0.000 0.497 36 P HA -0.116 nan 4.420 nan 0.000 0.216 36 P C -0.425 176.848 177.300 -0.045 0.000 1.157 36 P CA 1.378 64.449 63.100 -0.049 0.000 0.880 36 P CB -0.062 31.612 31.700 -0.044 0.000 0.791 37 N N -0.828 117.844 118.700 -0.046 0.000 2.421 37 N HA 0.221 4.957 4.740 -0.007 0.000 0.285 37 N C 0.613 176.095 175.510 -0.047 0.000 1.027 37 N CA -0.470 52.555 53.050 -0.042 0.000 0.918 37 N CB 1.383 39.847 38.487 -0.039 0.000 1.152 37 N HN -0.050 nan 8.380 nan 0.000 0.485 38 L N 2.485 123.682 121.223 -0.043 0.000 2.209 38 L HA 0.205 4.540 4.340 -0.007 0.000 0.207 38 L C 0.890 177.735 176.870 -0.042 0.000 1.094 38 L CA 0.905 55.718 54.840 -0.045 0.000 0.790 38 L CB -0.257 41.777 42.059 -0.041 0.000 0.932 38 L HN 0.843 nan 8.230 nan 0.000 0.447 39 G N -0.425 108.353 108.800 -0.037 0.000 2.760 39 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.246 39 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.246 39 G C -1.925 172.956 174.900 -0.031 0.000 1.359 39 G CA -0.168 44.911 45.100 -0.034 0.000 0.861 39 G HN 0.202 nan 8.290 nan 0.000 0.541 40 P HA -0.033 nan 4.420 nan 0.000 0.225 40 P C 1.854 179.138 177.300 -0.026 0.000 1.156 40 P CA 2.415 65.500 63.100 -0.026 0.000 0.787 40 P CB -0.261 31.425 31.700 -0.024 0.000 0.802 41 T N -4.386 110.151 114.554 -0.029 0.000 2.985 41 T HA 0.158 4.503 4.350 -0.007 0.000 0.266 41 T C 1.758 176.440 174.700 -0.030 0.000 1.076 41 T CA 1.030 63.112 62.100 -0.029 0.000 1.135 41 T CB -1.264 67.585 68.868 -0.031 0.000 0.890 41 T HN 0.226 nan 8.240 nan 0.000 0.480 42 G N 1.433 110.214 108.800 -0.032 0.000 2.168 42 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.263 42 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.263 42 G C 0.041 174.920 174.900 -0.036 0.000 0.977 42 G CA 0.338 45.419 45.100 -0.032 0.000 0.659 42 G HN 0.684 nan 8.290 nan 0.000 0.533 43 I N 0.946 121.493 120.570 -0.039 0.000 2.439 43 I HA 0.240 4.406 4.170 -0.007 0.000 0.283 43 I C -0.754 175.332 176.117 -0.051 0.000 1.023 43 I CA -0.909 60.365 61.300 -0.043 0.000 1.100 43 I CB 1.723 39.701 38.000 -0.037 0.000 1.238 43 I HN -0.014 nan 8.210 nan 0.000 0.445 44 D N 6.476 126.838 120.400 -0.063 0.000 2.359 44 D HA 0.074 4.709 4.640 -0.007 0.000 0.250 44 D C -0.707 175.541 176.300 -0.087 0.000 1.264 44 D CA 0.375 54.328 54.000 -0.079 0.000 0.911 44 D CB 0.385 41.131 40.800 -0.090 0.000 1.056 44 D HN 0.441 nan 8.370 nan 0.000 0.499 45 N N 2.431 121.086 118.700 -0.076 0.000 2.454 45 N HA 0.323 5.059 4.740 -0.007 0.000 0.291 45 N C -1.781 173.693 175.510 -0.060 0.000 1.079 45 N CA -0.450 52.563 53.050 -0.062 0.000 0.893 45 N CB 1.560 40.033 38.487 -0.023 0.000 1.512 45 N HN 0.032 nan 8.380 nan 0.000 0.497 46 T N 3.222 117.734 114.554 -0.069 0.000 2.876 46 T HA 0.614 4.960 4.350 -0.007 0.000 0.289 46 T C -0.974 173.726 174.700 -0.001 0.000 1.014 46 T CA -0.875 61.208 62.100 -0.028 0.000 0.986 46 T CB 0.838 69.691 68.868 -0.025 0.000 1.021 46 T HN 0.678 nan 8.240 nan 0.000 0.458 47 N N 0.061 118.779 118.700 0.030 0.000 2.591 47 N HA 0.618 5.353 4.740 -0.007 0.000 0.263 47 N C -1.540 173.934 175.510 -0.060 0.000 1.308 47 N CA -0.858 52.137 53.050 -0.093 0.000 0.837 47 N CB 2.140 40.460 38.487 -0.278 0.000 1.548 47 N HN 0.488 nan 8.380 nan 0.000 0.493 48 V N -1.567 118.185 119.914 -0.270 0.000 2.769 48 V HA 0.702 4.818 4.120 -0.007 0.000 0.312 48 V C -0.974 174.914 176.094 -0.343 0.000 1.061 48 V CA -0.751 61.318 62.300 -0.386 0.000 0.931 48 V CB 1.690 32.897 31.823 -1.026 0.000 1.010 48 V HN 0.772 nan 8.190 nan 0.000 0.433 49 N N 3.324 121.927 118.700 -0.161 0.000 2.235 49 N HA 0.589 5.325 4.740 -0.007 0.000 0.293 49 N C -1.470 174.056 175.510 0.028 0.000 1.083 49 N CA -0.479 52.542 53.050 -0.049 0.000 0.801 49 N CB 2.819 41.335 38.487 0.048 0.000 1.559 49 N HN 0.681 nan 8.380 nan 0.000 0.472 50 L N 2.802 124.025 121.223 -0.002 0.000 2.280 50 L HA 0.585 4.921 4.340 -0.007 0.000 0.287 50 L C -0.255 176.632 176.870 0.029 0.000 1.023 50 L CA -0.515 54.328 54.840 0.006 0.000 0.819 50 L CB 0.773 42.769 42.059 -0.105 0.000 1.212 50 L HN 0.349 nan 8.230 nan 0.000 0.420 51 I N 2.854 123.447 120.570 0.039 0.000 2.530 51 I HA 0.344 4.509 4.170 -0.007 0.000 0.297 51 I C -0.155 175.981 176.117 0.032 0.000 1.011 51 I CA -0.844 60.484 61.300 0.047 0.000 1.107 51 I CB 2.032 40.057 38.000 0.041 0.000 1.285 51 I HN 0.601 nan 8.210 nan 0.000 0.436 52 N N 4.275 122.997 118.700 0.037 0.000 2.418 52 N HA 0.334 5.069 4.740 -0.007 0.000 0.283 52 N C 0.810 176.309 175.510 -0.017 0.000 1.267 52 N CA -0.292 52.772 53.050 0.023 0.000 0.975 52 N CB 0.394 38.906 38.487 0.042 0.000 1.167 52 N HN 0.640 nan 8.380 nan 0.000 0.581 53 A N -0.229 122.577 122.820 -0.022 0.000 1.940 53 A HA -0.146 4.169 4.320 -0.007 0.000 0.219 53 A C 1.617 179.141 177.584 -0.100 0.000 1.176 53 A CA 1.308 53.315 52.037 -0.049 0.000 0.631 53 A CB -0.683 18.298 19.000 -0.031 0.000 0.814 53 A HN 0.711 nan 8.150 nan 0.000 0.446 54 K N -1.220 119.122 120.400 -0.097 0.000 2.505 54 K HA 0.191 4.506 4.320 -0.007 0.000 0.192 54 K C 1.016 177.409 176.600 -0.344 0.000 1.025 54 K CA 0.473 56.661 56.287 -0.165 0.000 1.086 54 K CB -0.168 32.291 32.500 -0.067 0.000 0.840 54 K HN 0.693 nan 8.250 nan 0.000 0.514 55 G N 1.929 110.559 108.800 -0.283 0.000 2.176 55 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.253 55 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.253 55 G C -0.385 174.552 174.900 0.062 0.000 0.979 55 G CA -0.087 44.829 45.100 -0.306 0.000 0.641 55 G HN 0.301 nan 8.290 nan 0.000 0.530 56 D N 0.218 120.661 120.400 0.072 0.000 2.389 56 D HA 0.393 5.029 4.640 -0.007 0.000 0.247 56 D C 0.626 177.002 176.300 0.127 0.000 1.128 56 D CA -0.031 54.054 54.000 0.142 0.000 0.884 56 D CB 1.794 42.664 40.800 0.117 0.000 1.194 56 D HN 0.079 nan 8.370 nan 0.000 0.441 57 V N 4.336 124.334 119.914 0.140 0.000 2.356 57 V HA 0.031 4.147 4.120 -0.007 0.000 0.258 57 V C 1.663 177.840 176.094 0.139 0.000 1.065 57 V CA -0.170 62.206 62.300 0.126 0.000 0.935 57 V CB 0.482 32.384 31.823 0.132 0.000 1.061 57 V HN 0.464 nan 8.190 nan 0.000 0.484 58 L N 4.485 125.789 121.223 0.136 0.000 2.083 58 L HA 0.024 4.359 4.340 -0.007 0.000 0.209 58 L C 0.564 177.561 176.870 0.212 0.000 1.083 58 L CA 1.388 56.352 54.840 0.207 0.000 0.752 58 L CB -0.057 42.145 42.059 0.238 0.000 0.899 58 L HN 0.474 nan 8.230 nan 0.000 0.433 59 L N -1.008 120.235 121.223 0.033 0.000 2.505 59 L HA 0.385 4.721 4.340 -0.007 0.000 0.266 59 L C -0.914 175.921 176.870 -0.059 0.000 0.954 59 L CA -0.320 54.443 54.840 -0.128 0.000 0.852 59 L CB 1.474 43.253 42.059 -0.467 0.000 1.282 59 L HN -0.051 nan 8.230 nan 0.000 0.403 60 H N 6.118 125.116 119.070 -0.121 0.000 2.466 60 H HA 0.557 5.109 4.556 -0.007 0.000 0.338 60 H C -1.464 173.837 175.328 -0.045 0.000 1.091 60 H CA -0.634 55.375 56.048 -0.065 0.000 1.207 60 H CB 1.621 31.370 29.762 -0.022 0.000 1.466 60 H HN 0.691 nan 8.280 nan 0.000 0.493 61 I N 4.812 125.133 120.570 -0.415 0.000 2.420 61 I HA 0.274 4.440 4.170 -0.007 0.000 0.282 61 I C 0.396 176.249 176.117 -0.440 0.000 1.019 61 I CA -0.628 60.537 61.300 -0.226 0.000 1.130 61 I CB 1.720 39.681 38.000 -0.065 0.000 1.262 61 I HN 0.602 nan 8.210 nan 0.000 0.454 62 G N 6.945 115.539 108.800 -0.344 0.000 2.416 62 G HA2 0.761 4.717 3.960 -0.007 0.000 0.329 62 G HA3 0.761 4.717 3.960 -0.007 0.000 0.329 62 G C -0.764 174.042 174.900 -0.157 0.000 1.173 62 G CA -0.486 44.485 45.100 -0.216 0.000 0.929 62 G HN 0.476 nan 8.290 nan 0.000 0.475 63 I N 2.307 122.771 120.570 -0.177 0.000 2.355 63 I HA 0.367 4.533 4.170 -0.007 0.000 0.288 63 I C -0.314 175.634 176.117 -0.280 0.000 0.999 63 I CA -0.867 60.228 61.300 -0.341 0.000 1.163 63 I CB 1.561 39.363 38.000 -0.329 0.000 1.316 63 I HN 0.112 nan 8.210 nan 0.000 0.454 64 R N 6.770 127.093 120.500 -0.295 0.000 2.335 64 R HA 0.350 4.685 4.340 -0.007 0.000 0.302 64 R C 0.730 176.908 176.300 -0.203 0.000 1.147 64 R CA -0.476 55.504 56.100 -0.201 0.000 1.111 64 R CB 0.841 31.052 30.300 -0.148 0.000 1.122 64 R HN 0.624 nan 8.270 nan 0.000 0.557 65 R N 0.597 120.975 120.500 -0.203 0.000 2.120 65 R HA -0.059 4.277 4.340 -0.007 0.000 0.234 65 R C 1.416 177.642 176.300 -0.124 0.000 1.123 65 R CA 1.434 57.427 56.100 -0.178 0.000 0.975 65 R CB 0.163 30.348 30.300 -0.192 0.000 0.866 65 R HN 0.282 nan 8.270 nan 0.000 0.446 66 R N 0.190 120.626 120.500 -0.107 0.000 2.246 66 R HA -0.010 4.326 4.340 -0.007 0.000 0.199 66 R C 1.025 177.285 176.300 -0.067 0.000 0.984 66 R CA 0.689 56.742 56.100 -0.078 0.000 1.015 66 R CB 0.310 30.569 30.300 -0.068 0.000 0.930 66 R HN 0.328 nan 8.270 nan 0.000 0.475 67 E N 0.403 120.557 120.200 -0.077 0.000 2.481 67 E HA 0.021 4.366 4.350 -0.007 0.000 0.198 67 E C -0.478 176.086 176.600 -0.061 0.000 1.027 67 E CA -0.243 56.120 56.400 -0.062 0.000 0.900 67 E CB 0.165 29.827 29.700 -0.063 0.000 0.993 67 E HN 0.247 nan 8.360 nan 0.000 0.482 68 N N 0.907 119.562 118.700 -0.076 0.000 2.696 68 N HA -0.244 4.492 4.740 -0.007 0.000 0.256 68 N C -1.331 174.142 175.510 -0.063 0.000 1.031 68 N CA 0.178 53.189 53.050 -0.065 0.000 0.730 68 N CB -0.582 37.888 38.487 -0.029 0.000 0.894 68 N HN 0.245 nan 8.380 nan 0.000 0.544 69 A N 0.910 123.655 122.820 -0.124 0.000 2.586 69 A HA 0.513 4.828 4.320 -0.007 0.000 0.296 69 A C -0.961 176.489 177.584 -0.222 0.000 1.040 69 A CA -0.679 51.296 52.037 -0.104 0.000 0.701 69 A CB 0.452 19.426 19.000 -0.045 0.000 1.277 69 A HN 0.207 nan 8.150 nan 0.000 0.413 70 F N 0.559 120.381 119.950 -0.214 0.000 2.382 70 F HA 0.558 5.081 4.527 -0.007 0.000 0.331 70 F C 0.597 176.046 175.800 -0.586 0.000 1.121 70 F CA 0.161 57.904 58.000 -0.429 0.000 1.183 70 F CB 1.623 40.252 39.000 -0.618 0.000 1.207 70 F HN 0.325 nan 8.300 nan 0.000 0.555 71 V N 3.207 122.856 119.914 -0.441 0.000 2.577 71 V HA 0.403 4.518 4.120 -0.007 0.000 0.303 71 V C -0.920 174.941 176.094 -0.388 0.000 1.042 71 V CA -0.888 61.222 62.300 -0.318 0.000 0.872 71 V CB 1.589 33.373 31.823 -0.066 0.000 0.998 71 V HN 0.426 nan 8.190 nan 0.000 0.423 72 F N 3.679 123.661 119.950 0.054 0.000 2.508 72 F HA 0.763 5.285 4.527 -0.007 0.000 0.325 72 F C 0.362 176.221 175.800 0.099 0.000 1.090 72 F CA -0.473 57.513 58.000 -0.024 0.000 0.945 72 F CB 1.911 40.825 39.000 -0.143 0.000 1.156 72 F HN 0.515 nan 8.300 nan 0.000 0.463 73 N N -0.327 118.490 118.700 0.196 0.000 3.356 73 N HA 0.439 5.175 4.740 -0.007 0.000 0.246 73 N C -1.962 173.693 175.510 0.241 0.000 1.480 73 N CA -0.524 52.701 53.050 0.292 0.000 0.877 73 N CB 2.025 40.593 38.487 0.135 0.000 1.431 73 N HN 0.420 nan 8.380 nan 0.000 0.500 74 S N 0.342 116.206 115.700 0.274 0.000 2.547 74 S HA 0.730 5.195 4.470 -0.007 0.000 0.281 74 S C -1.130 173.555 174.600 0.142 0.000 1.118 74 S CA -0.401 57.939 58.200 0.232 0.000 0.947 74 S CB 1.254 64.645 63.200 0.318 0.000 1.053 74 S HN 0.386 nan 8.310 nan 0.000 0.482 75 I N 3.173 123.811 120.570 0.113 0.000 2.468 75 I HA 0.391 4.556 4.170 -0.007 0.000 0.284 75 I C -2.712 173.466 176.117 0.102 0.000 1.038 75 I CA -2.071 59.275 61.300 0.077 0.000 1.083 75 I CB 1.338 39.357 38.000 0.032 0.000 1.223 75 I HN 0.287 nan 8.210 nan 0.000 0.443 76 P HA 0.007 nan 4.420 nan 0.000 0.269 76 P C -0.745 176.639 177.300 0.141 0.000 1.209 76 P CA -0.158 63.014 63.100 0.120 0.000 0.776 76 P CB 0.296 32.053 31.700 0.093 0.000 0.876 77 Y N 2.122 122.443 120.300 0.035 0.000 2.729 77 Y HA 0.191 4.737 4.550 -0.007 0.000 0.331 77 Y C 1.694 177.606 175.900 0.021 0.000 1.208 77 Y CA 1.689 59.806 58.100 0.028 0.000 1.521 77 Y CB -0.438 38.039 38.460 0.028 0.000 1.233 77 Y HN 0.797 nan 8.280 nan 0.000 0.539 78 G N 3.625 112.201 108.800 -0.373 0.000 2.184 78 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.264 78 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.264 78 G C -0.025 174.803 174.900 -0.119 0.000 0.975 78 G CA 0.373 45.294 45.100 -0.298 0.000 0.642 78 G HN 0.613 nan 8.290 nan 0.000 0.536 79 E N -0.001 120.164 120.200 -0.060 0.000 2.316 79 E HA 0.625 4.970 4.350 -0.007 0.000 0.258 79 E C 0.503 177.090 176.600 -0.022 0.000 0.952 79 E CA -0.269 56.117 56.400 -0.023 0.000 0.818 79 E CB 1.364 31.071 29.700 0.011 0.000 1.260 79 E HN 0.386 nan 8.360 nan 0.000 0.416 80 S N 0.177 115.869 115.700 -0.013 0.000 2.624 80 S HA 0.260 4.726 4.470 -0.007 0.000 0.263 80 S C 0.365 174.963 174.600 -0.004 0.000 1.287 80 S CA -0.911 57.280 58.200 -0.015 0.000 0.990 80 S CB 0.621 63.813 63.200 -0.013 0.000 0.950 80 S HN 0.567 nan 8.310 nan 0.000 0.561 81 R N 0.134 120.625 120.500 -0.015 0.000 2.801 81 R HA 0.566 4.902 4.340 -0.007 0.000 0.273 81 R C 0.652 176.965 176.300 0.022 0.000 1.080 81 R CA -0.408 55.686 56.100 -0.009 0.000 1.197 81 R CB -0.385 29.887 30.300 -0.046 0.000 1.109 81 R HN 0.714 nan 8.270 nan 0.000 0.535 82 G N 0.290 109.120 108.800 0.051 0.000 2.583 82 G HA2 0.458 4.414 3.960 -0.007 0.000 0.280 82 G HA3 0.458 4.414 3.960 -0.007 0.000 0.280 82 G C -2.429 172.514 174.900 0.072 0.000 1.376 82 G CA -1.656 43.485 45.100 0.069 0.000 1.043 82 G HN 0.481 nan 8.290 nan 0.000 0.538 83 P HA 0.186 nan 4.420 nan 0.000 0.271 83 P C -0.417 176.957 177.300 0.124 0.000 1.216 83 P CA 0.083 63.233 63.100 0.083 0.000 0.771 83 P CB 0.776 32.523 31.700 0.078 0.000 0.864 84 E N 1.682 121.946 120.200 0.106 0.000 2.343 84 E HA 0.175 4.520 4.350 -0.007 0.000 0.269 84 E C -0.257 176.444 176.600 0.169 0.000 1.047 84 E CA -0.335 56.144 56.400 0.132 0.000 0.874 84 E CB 0.730 30.471 29.700 0.068 0.000 1.033 84 E HN 0.431 nan 8.360 nan 0.000 0.409 85 E N 2.542 122.888 120.200 0.243 0.000 2.155 85 E HA 0.316 4.661 4.350 -0.007 0.000 0.264 85 E C -0.719 175.964 176.600 0.138 0.000 0.886 85 E CA -0.434 56.121 56.400 0.259 0.000 0.752 85 E CB 1.597 31.568 29.700 0.451 0.000 1.133 85 E HN 0.187 nan 8.360 nan 0.000 0.414 86 R N 2.572 123.116 120.500 0.072 0.000 2.711 86 R HA 0.651 4.986 4.340 -0.007 0.000 0.284 86 R C -0.195 176.123 176.300 0.030 0.000 0.968 86 R CA -0.702 55.392 56.100 -0.010 0.000 0.924 86 R CB 1.634 31.935 30.300 0.003 0.000 1.162 86 R HN 0.532 nan 8.270 nan 0.000 0.465 87 I N -1.696 118.894 120.570 0.032 0.000 2.969 87 I HA 0.642 4.808 4.170 -0.007 0.000 0.307 87 I C -2.769 173.433 176.117 0.141 0.000 1.149 87 I CA -3.269 58.109 61.300 0.130 0.000 1.008 87 I CB 2.532 40.655 38.000 0.204 0.000 1.232 87 I HN 0.290 nan 8.210 nan 0.000 0.435 88 P HA 0.114 nan 4.420 nan 0.000 0.272 88 P C 0.191 177.604 177.300 0.188 0.000 1.223 88 P CA -0.368 62.802 63.100 0.117 0.000 0.784 88 P CB 0.866 32.624 31.700 0.098 0.000 0.923 89 L N 1.955 123.236 121.223 0.097 0.000 2.162 89 L HA 0.104 4.440 4.340 -0.007 0.000 0.205 89 L C 0.922 177.878 176.870 0.144 0.000 1.086 89 L CA 1.227 56.108 54.840 0.068 0.000 0.778 89 L CB -0.909 41.055 42.059 -0.158 0.000 0.928 89 L HN 0.375 nan 8.230 nan 0.000 0.446 90 E N -0.552 119.701 120.200 0.090 0.000 2.452 90 E HA 0.264 4.610 4.350 -0.007 0.000 0.261 90 E C 0.935 177.596 176.600 0.103 0.000 0.987 90 E CA 0.778 57.229 56.400 0.085 0.000 0.926 90 E CB 0.024 29.757 29.700 0.054 0.000 0.934 90 E HN 0.507 nan 8.360 nan 0.000 0.452 91 G N 2.732 111.590 108.800 0.096 0.000 2.176 91 G HA2 -0.336 3.619 3.960 -0.007 0.000 0.253 91 G HA3 -0.336 3.619 3.960 -0.007 0.000 0.253 91 G C 0.749 175.688 174.900 0.065 0.000 0.979 91 G CA 0.913 46.059 45.100 0.078 0.000 0.641 91 G HN 0.714 nan 8.290 nan 0.000 0.530 92 T N -2.080 112.526 114.554 0.086 0.000 3.146 92 T HA 0.509 4.855 4.350 -0.007 0.000 0.235 92 T C 0.986 175.601 174.700 -0.140 0.000 0.985 92 T CA 0.463 62.539 62.100 -0.041 0.000 1.265 92 T CB 0.114 68.992 68.868 0.016 0.000 0.946 92 T HN 0.280 nan 8.240 nan 0.000 0.418 93 F N 2.306 122.348 119.950 0.154 0.000 2.410 93 F HA 0.655 5.177 4.527 -0.008 0.000 0.348 93 F C 0.957 176.802 175.800 0.074 0.000 1.106 93 F CA -0.105 57.965 58.000 0.117 0.000 1.163 93 F CB 1.488 40.564 39.000 0.126 0.000 1.129 93 F HN 0.623 nan 8.300 nan 0.000 0.516 94 G N 2.304 111.239 108.800 0.225 0.000 2.682 94 G HA2 0.206 4.161 3.960 -0.007 0.000 0.300 94 G HA3 0.206 4.161 3.960 -0.007 0.000 0.300 94 G C -0.961 174.023 174.900 0.141 0.000 1.396 94 G CA -0.793 44.440 45.100 0.221 0.000 1.104 94 G HN 0.453 nan 8.290 nan 0.000 0.587 95 D N 0.222 120.683 120.400 0.102 0.000 2.392 95 D HA 0.060 4.695 4.640 -0.007 0.000 0.228 95 D C 1.266 177.620 176.300 0.090 0.000 1.003 95 D CA 0.818 54.868 54.000 0.083 0.000 0.917 95 D CB 0.118 40.960 40.800 0.070 0.000 0.890 95 D HN 0.701 nan 8.370 nan 0.000 0.532 96 R N -1.273 119.294 120.500 0.113 0.000 2.663 96 R HA 0.364 4.700 4.340 -0.007 0.000 0.267 96 R C 0.353 176.725 176.300 0.119 0.000 1.038 96 R CA -0.929 55.235 56.100 0.107 0.000 0.886 96 R CB 0.971 31.338 30.300 0.110 0.000 1.249 96 R HN -0.108 nan 8.270 nan 0.000 0.463 97 R N 0.156 120.713 120.500 0.094 0.000 2.275 97 R HA 0.007 4.343 4.340 -0.007 0.000 0.199 97 R C -0.610 175.750 176.300 0.099 0.000 0.989 97 R CA 0.957 57.110 56.100 0.087 0.000 1.016 97 R CB -0.035 30.304 30.300 0.064 0.000 0.918 97 R HN 0.692 nan 8.270 nan 0.000 0.473 98 D N 1.819 122.281 120.400 0.104 0.000 2.483 98 D HA 0.273 4.909 4.640 -0.007 0.000 0.281 98 D C -2.492 173.873 176.300 0.108 0.000 1.174 98 D CA -2.496 51.563 54.000 0.099 0.000 0.938 98 D CB 1.183 42.033 40.800 0.082 0.000 1.002 98 D HN 0.078 nan 8.370 nan 0.000 0.501 99 P HA 0.127 nan 4.420 nan 0.000 0.272 99 P C -0.261 177.058 177.300 0.032 0.000 1.230 99 P CA -0.183 63.035 63.100 0.196 0.000 0.788 99 P CB 1.053 33.017 31.700 0.440 0.000 0.949 100 S N 0.239 115.923 115.700 -0.026 0.000 2.564 100 S HA 0.684 5.150 4.470 -0.007 0.000 0.274 100 S C -0.678 173.828 174.600 -0.158 0.000 1.124 100 S CA -0.889 57.208 58.200 -0.173 0.000 0.869 100 S CB 1.060 64.051 63.200 -0.348 0.000 1.105 100 S HN 0.304 nan 8.310 nan 0.000 0.472 101 I N 2.099 122.606 120.570 -0.105 0.000 2.411 101 I HA 0.377 4.543 4.170 -0.007 0.000 0.284 101 I C -0.572 175.564 176.117 0.032 0.000 1.012 101 I CA -0.314 60.958 61.300 -0.047 0.000 1.119 101 I CB 2.003 39.972 38.000 -0.053 0.000 1.261 101 I HN 0.643 nan 8.210 nan 0.000 0.448 102 T N 6.852 121.386 114.554 -0.033 0.000 2.823 102 T HA 0.639 4.985 4.350 -0.007 0.000 0.279 102 T C -0.376 174.358 174.700 0.056 0.000 0.998 102 T CA -0.367 61.754 62.100 0.034 0.000 0.994 102 T CB 1.582 70.488 68.868 0.064 0.000 0.960 102 T HN 0.136 nan 8.240 nan 0.000 0.448 103 I N 3.130 123.743 120.570 0.071 0.000 2.406 103 I HA 0.459 4.625 4.170 -0.007 0.000 0.290 103 I C -0.775 175.413 176.117 0.119 0.000 0.999 103 I CA -0.789 60.557 61.300 0.077 0.000 1.124 103 I CB 1.213 39.216 38.000 0.005 0.000 1.289 103 I HN 0.519 nan 8.210 nan 0.000 0.441 104 F N 5.394 125.367 119.950 0.039 0.000 2.411 104 F HA 0.466 4.987 4.527 -0.009 0.000 0.352 104 F C 0.227 175.969 175.800 -0.096 0.000 1.123 104 F CA -0.714 57.265 58.000 -0.034 0.000 1.044 104 F CB 0.819 39.813 39.000 -0.010 0.000 1.135 104 F HN 0.494 nan 8.300 nan 0.000 0.461 105 D N 4.516 124.788 120.400 -0.212 0.000 2.345 105 D HA 0.222 4.857 4.640 -0.007 0.000 0.247 105 D C -0.803 175.360 176.300 -0.229 0.000 1.108 105 D CA 0.367 54.327 54.000 -0.066 0.000 0.894 105 D CB 0.451 41.206 40.800 -0.074 0.000 1.203 105 D HN 0.506 nan 8.370 nan 0.000 0.430 106 H N 2.105 121.260 119.070 0.141 0.000 2.928 106 H HA 0.211 4.763 4.556 -0.007 0.000 0.371 106 H C -1.810 173.519 175.328 0.002 0.000 1.186 106 H CA -1.546 54.585 56.048 0.140 0.000 1.134 106 H CB 1.508 31.367 29.762 0.162 0.000 1.824 106 H HN 0.239 nan 8.280 nan 0.000 0.554 107 P HA -0.194 nan 4.420 nan 0.000 0.216 107 P C 0.863 178.160 177.300 -0.006 0.000 1.154 107 P CA 1.994 65.119 63.100 0.042 0.000 0.865 107 P CB 0.324 32.051 31.700 0.044 0.000 0.789 108 D N -2.422 117.977 120.400 -0.002 0.000 2.469 108 D HA 0.043 4.679 4.640 -0.007 0.000 0.213 108 D C 0.516 176.781 176.300 -0.058 0.000 1.135 108 D CA -0.064 53.913 54.000 -0.038 0.000 0.834 108 D CB 0.299 41.079 40.800 -0.032 0.000 1.009 108 D HN 0.262 nan 8.370 nan 0.000 0.507 109 R N -1.434 119.043 120.500 -0.039 0.000 2.692 109 R HA 0.516 4.852 4.340 -0.007 0.000 0.269 109 R C -1.776 174.551 176.300 0.044 0.000 1.030 109 R CA -0.889 55.214 56.100 0.006 0.000 0.882 109 R CB 0.528 30.876 30.300 0.081 0.000 1.250 109 R HN -0.200 nan 8.270 nan 0.000 0.465 110 Y N 0.362 120.843 120.300 0.303 0.000 2.420 110 Y HA 0.335 4.880 4.550 -0.008 0.000 0.334 110 Y C 0.004 176.024 175.900 0.201 0.000 1.094 110 Y CA -0.638 57.623 58.100 0.269 0.000 1.126 110 Y CB 2.175 40.739 38.460 0.175 0.000 1.217 110 Y HN 0.531 nan 8.280 nan 0.000 0.462 111 Q N 3.586 123.601 119.800 0.360 0.000 2.347 111 Q HA 0.555 4.890 4.340 -0.007 0.000 0.262 111 Q C -1.561 174.408 176.000 -0.052 0.000 0.980 111 Q CA -0.409 55.360 55.803 -0.057 0.000 0.867 111 Q CB 0.764 29.568 28.738 0.109 0.000 1.242 111 Q HN 0.717 nan 8.270 nan 0.000 0.453 112 I N 4.729 125.170 120.570 -0.216 0.000 2.354 112 I HA 0.376 4.542 4.170 -0.007 0.000 0.292 112 I C -0.250 175.759 176.117 -0.181 0.000 0.989 112 I CA -0.466 60.733 61.300 -0.169 0.000 1.188 112 I CB 1.440 39.284 38.000 -0.260 0.000 1.342 112 I HN 0.559 nan 8.210 nan 0.000 0.457 113 M N 6.447 125.971 119.600 -0.127 0.000 2.535 113 M HA 0.568 5.043 4.480 -0.007 0.000 0.314 113 M C -1.089 175.088 176.300 -0.205 0.000 1.153 113 M CA -0.821 54.398 55.300 -0.136 0.000 0.924 113 M CB 2.830 35.403 32.600 -0.045 0.000 1.710 113 M HN 0.280 nan 8.290 nan 0.000 0.451 114 I N 2.414 122.826 120.570 -0.263 0.000 2.418 114 I HA 0.245 4.411 4.170 -0.007 0.000 0.287 114 I C -0.389 175.540 176.117 -0.314 0.000 1.008 114 I CA -0.235 60.839 61.300 -0.377 0.000 1.104 114 I CB 1.312 38.926 38.000 -0.644 0.000 1.264 114 I HN 0.749 nan 8.210 nan 0.000 0.438 115 D N 6.124 126.322 120.400 -0.338 0.000 2.772 115 D HA -0.275 4.360 4.640 -0.007 0.000 0.233 115 D C 0.068 176.285 176.300 -0.138 0.000 1.143 115 D CA 0.924 54.760 54.000 -0.273 0.000 0.700 115 D CB -1.392 39.357 40.800 -0.085 0.000 1.076 115 D HN 0.657 nan 8.370 nan 0.000 0.430 116 Y N -3.139 117.147 120.300 -0.023 0.000 4.668 116 Y HA -0.329 4.220 4.550 -0.003 0.000 0.234 116 Y C 0.762 176.648 175.900 -0.022 0.000 1.056 116 Y CA 1.168 59.260 58.100 -0.014 0.000 2.025 116 Y CB -1.953 36.507 38.460 0.000 0.000 1.613 116 Y HN 0.227 nan 8.280 nan 0.000 0.653 117 K N 0.547 120.965 120.400 0.030 0.000 2.307 117 K HA 0.452 4.768 4.320 -0.007 0.000 0.263 117 K C 0.146 176.718 176.600 -0.047 0.000 0.973 117 K CA -0.600 55.690 56.287 0.005 0.000 0.846 117 K CB 1.377 33.871 32.500 -0.010 0.000 1.100 117 K HN -0.075 nan 8.250 nan 0.000 0.438 118 T N 1.931 116.465 114.554 -0.034 0.000 2.867 118 T HA 0.009 4.354 4.350 -0.007 0.000 0.297 118 T C 1.354 176.007 174.700 -0.079 0.000 0.989 118 T CA -0.177 61.869 62.100 -0.091 0.000 1.159 118 T CB 0.451 69.260 68.868 -0.097 0.000 0.928 118 T HN 0.516 nan 8.240 nan 0.000 0.538 119 V N 1.178 121.023 119.914 -0.115 0.000 3.612 119 V HA 0.519 4.634 4.120 -0.007 0.000 0.268 119 V C -0.177 175.967 176.094 0.083 0.000 1.365 119 V CA -0.012 62.266 62.300 -0.037 0.000 1.044 119 V CB -0.526 31.225 31.823 -0.119 0.000 0.820 119 V HN 0.772 nan 8.190 nan 0.000 0.444 120 Y N -0.661 119.494 120.300 -0.242 0.000 2.638 120 Y HA 0.610 5.156 4.550 -0.008 0.000 0.334 120 Y C -2.192 173.491 175.900 -0.362 0.000 1.182 120 Y CA -1.546 56.432 58.100 -0.203 0.000 1.102 120 Y CB 1.440 39.751 38.460 -0.247 0.000 1.343 120 Y HN 0.077 nan 8.280 nan 0.000 0.463 121 Y N 4.481 124.460 120.300 -0.535 0.000 2.328 121 Y HA 0.418 4.963 4.550 -0.008 0.000 0.336 121 Y C -1.292 174.384 175.900 -0.373 0.000 0.960 121 Y CA -0.773 57.142 58.100 -0.308 0.000 1.134 121 Y CB 1.421 39.720 38.460 -0.268 0.000 1.166 121 Y HN 0.537 nan 8.280 nan 0.000 0.464 122 Y N 4.524 124.820 120.300 -0.007 0.000 2.334 122 Y HA 0.355 4.901 4.550 -0.007 0.000 0.336 122 Y C -0.049 175.936 175.900 0.141 0.000 0.960 122 Y CA -1.359 56.822 58.100 0.135 0.000 1.164 122 Y CB 0.742 39.318 38.460 0.193 0.000 1.155 122 Y HN 0.526 nan 8.280 nan 0.000 0.478 123 K N 6.153 126.390 120.400 -0.271 0.000 2.451 123 K HA 0.077 4.392 4.320 -0.007 0.000 0.280 123 K C -0.409 176.049 176.600 -0.237 0.000 1.020 123 K CA -0.153 56.006 56.287 -0.214 0.000 1.008 123 K CB 0.461 32.841 32.500 -0.200 0.000 0.917 123 K HN 0.712 nan 8.250 nan 0.000 0.478 124 K N 3.393 123.761 120.400 -0.054 0.000 2.414 124 K HA -0.018 4.298 4.320 -0.007 0.000 0.272 124 K C 0.804 177.425 176.600 0.034 0.000 0.993 124 K CA 0.343 56.661 56.287 0.051 0.000 0.964 124 K CB 0.719 33.195 32.500 -0.040 0.000 0.925 124 K HN 0.610 nan 8.250 nan 0.000 0.487 125 R N 1.204 121.783 120.500 0.133 0.000 2.383 125 R HA 0.232 4.568 4.340 -0.007 0.000 0.205 125 R C 0.162 176.527 176.300 0.109 0.000 0.875 125 R CA 0.015 56.174 56.100 0.099 0.000 1.039 125 R CB 0.394 30.776 30.300 0.137 0.000 1.267 125 R HN 0.371 nan 8.270 nan 0.000 0.635 126 L N 1.329 122.640 121.223 0.148 0.000 2.330 126 L HA 0.381 4.716 4.340 -0.007 0.000 0.271 126 L C 0.025 176.959 176.870 0.107 0.000 1.013 126 L CA -1.098 53.815 54.840 0.123 0.000 0.816 126 L CB 1.566 43.710 42.059 0.142 0.000 1.287 126 L HN -0.072 nan 8.230 nan 0.000 0.435 127 E N 1.145 121.393 120.200 0.081 0.000 2.349 127 E HA 0.571 4.917 4.350 -0.007 0.000 0.262 127 E C 0.149 176.791 176.600 0.070 0.000 1.088 127 E CA 0.094 56.533 56.400 0.066 0.000 0.899 127 E CB 1.455 31.184 29.700 0.048 0.000 1.044 127 E HN 0.764 nan 8.360 nan 0.000 0.420 128 G N 1.372 110.208 108.800 0.060 0.000 2.650 128 G HA2 -0.155 3.801 3.960 -0.007 0.000 0.686 128 G HA3 -0.155 3.801 3.960 -0.007 0.000 0.686 128 G C -0.759 174.186 174.900 0.074 0.000 1.205 128 G CA -0.886 44.248 45.100 0.057 0.000 0.781 128 G HN 0.389 nan 8.290 nan 0.000 0.648 129 R N -0.649 119.888 120.500 0.061 0.000 2.500 129 R HA 0.535 4.871 4.340 -0.007 0.000 0.275 129 R C 0.753 177.096 176.300 0.072 0.000 1.051 129 R CA -0.111 56.033 56.100 0.072 0.000 1.088 129 R CB 1.385 31.718 30.300 0.054 0.000 1.063 129 R HN 0.788 nan 8.270 nan 0.000 0.511 130 C N 2.215 121.567 119.300 0.087 0.000 2.629 130 C HA 0.090 4.545 4.460 -0.007 0.000 0.410 130 C C 0.868 175.869 174.990 0.017 0.000 1.339 130 C CA 0.118 59.170 59.018 0.057 0.000 1.810 130 C CB -0.723 27.050 27.740 0.055 0.000 2.549 130 C HN 0.839 nan 8.230 nan 0.000 0.589 131 E N 2.489 122.688 120.200 -0.002 0.000 2.606 131 E HA 0.180 4.526 4.350 -0.007 0.000 0.224 131 E C -0.246 176.322 176.600 -0.054 0.000 0.930 131 E CA 0.139 56.525 56.400 -0.024 0.000 1.125 131 E CB 0.567 30.258 29.700 -0.016 0.000 1.123 131 E HN 0.682 nan 8.360 nan 0.000 0.522 132 K N 0.704 121.075 120.400 -0.048 0.000 2.536 132 K HA 0.505 4.820 4.320 -0.007 0.000 0.269 132 K C -1.148 175.432 176.600 -0.033 0.000 0.965 132 K CA -0.853 55.397 56.287 -0.061 0.000 0.860 132 K CB 3.105 35.586 32.500 -0.032 0.000 1.423 132 K HN -0.083 nan 8.250 nan 0.000 0.438 133 V N -1.804 118.094 119.914 -0.028 0.000 2.925 133 V HA 0.836 4.952 4.120 -0.007 0.000 0.311 133 V C -0.683 175.472 176.094 0.102 0.000 1.104 133 V CA -0.630 61.713 62.300 0.072 0.000 0.954 133 V CB 1.636 33.526 31.823 0.111 0.000 1.022 133 V HN 0.926 nan 8.190 nan 0.000 0.427 134 S N 2.561 118.345 115.700 0.139 0.000 2.632 134 S HA 0.842 5.308 4.470 -0.007 0.000 0.289 134 S C -1.467 173.240 174.600 0.178 0.000 1.115 134 S CA -0.654 57.626 58.200 0.133 0.000 0.889 134 S CB 2.310 65.565 63.200 0.092 0.000 1.116 134 S HN 1.771 nan 8.310 nan 0.000 0.486 135 Y N 1.251 121.557 120.300 0.010 0.000 2.333 135 Y HA 0.624 5.171 4.550 -0.006 0.000 0.324 135 Y C -1.378 174.518 175.900 -0.006 0.000 1.033 135 Y CA -1.257 56.833 58.100 -0.016 0.000 1.224 135 Y CB 0.870 39.343 38.460 0.021 0.000 1.120 135 Y HN 0.787 nan 8.280 nan 0.000 0.457 136 K N 6.624 127.028 120.400 0.007 0.000 2.443 136 K HA 0.635 4.951 4.320 -0.007 0.000 0.251 136 K C -1.530 175.001 176.600 -0.115 0.000 0.972 136 K CA -0.916 55.319 56.287 -0.087 0.000 0.833 136 K CB 3.432 35.932 32.500 0.000 0.000 1.317 136 K HN 0.814 nan 8.250 nan 0.000 0.441 137 I N 0.930 121.426 120.570 -0.124 0.000 2.913 137 I HA 0.270 4.436 4.170 -0.007 0.000 0.302 137 I C -1.111 174.962 176.117 -0.072 0.000 1.246 137 I CA -0.830 60.409 61.300 -0.103 0.000 1.010 137 I CB 2.233 40.142 38.000 -0.152 0.000 1.259 137 I HN 0.431 nan 8.210 nan 0.000 0.434 138 N N 4.514 123.179 118.700 -0.057 0.000 2.479 138 N HA 0.036 4.772 4.740 -0.007 0.000 0.257 138 N C -0.496 174.982 175.510 -0.054 0.000 1.232 138 N CA 0.047 53.068 53.050 -0.048 0.000 0.920 138 N CB 0.452 38.913 38.487 -0.042 0.000 1.105 138 N HN 0.547 nan 8.380 nan 0.000 0.444 139 E N 0.423 120.596 120.200 -0.045 0.000 2.708 139 E HA -0.022 4.323 4.350 -0.007 0.000 0.260 139 E C 0.721 177.294 176.600 -0.045 0.000 0.937 139 E CA 0.768 57.142 56.400 -0.044 0.000 0.953 139 E CB -0.048 29.631 29.700 -0.035 0.000 0.915 139 E HN 0.769 nan 8.360 nan 0.000 0.487 140 G N 3.282 112.054 108.800 -0.046 0.000 2.155 140 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.257 140 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.257 140 G C 0.040 174.910 174.900 -0.051 0.000 0.983 140 G CA 0.726 45.799 45.100 -0.045 0.000 0.676 140 G HN 0.580 nan 8.290 nan 0.000 0.528 141 Q N -0.235 119.528 119.800 -0.061 0.000 2.240 141 Q HA 0.685 5.021 4.340 -0.007 0.000 0.260 141 Q C 0.153 176.107 176.000 -0.076 0.000 1.018 141 Q CA -0.139 55.623 55.803 -0.069 0.000 0.898 141 Q CB 1.647 30.339 28.738 -0.076 0.000 1.301 141 Q HN 0.462 nan 8.270 nan 0.000 0.469 142 T N -1.544 112.962 114.554 -0.081 0.000 2.856 142 T HA 0.608 4.953 4.350 -0.007 0.000 0.283 142 T C -2.602 172.036 174.700 -0.103 0.000 1.008 142 T CA -2.100 59.952 62.100 -0.081 0.000 0.997 142 T CB 1.549 70.377 68.868 -0.067 0.000 0.992 142 T HN 0.280 nan 8.240 nan 0.000 0.454 143 P HA 0.335 nan 4.420 nan 0.000 0.276 143 P C -2.092 175.080 177.300 -0.214 0.000 1.261 143 P CA -1.696 61.329 63.100 -0.125 0.000 0.800 143 P CB 0.477 32.175 31.700 -0.003 0.000 1.066 144 P HA 0.112 nan 4.420 nan 0.000 0.240 144 P C -0.012 176.871 177.300 -0.694 0.000 1.190 144 P CA 0.830 63.533 63.100 -0.663 0.000 0.781 144 P CB 0.154 31.235 31.700 -1.031 0.000 0.931 145 F N -0.010 119.908 119.950 -0.053 0.000 2.611 145 F HA 0.383 4.906 4.527 -0.006 0.000 0.374 145 F C 1.368 177.198 175.800 0.050 0.000 1.110 145 F CA -1.225 56.758 58.000 -0.028 0.000 1.090 145 F CB 0.124 39.090 39.000 -0.057 0.000 1.388 145 F HN -0.351 nan 8.300 nan 0.000 0.501 146 S N -0.424 115.441 115.700 0.275 0.000 2.584 146 S HA 0.031 4.496 4.470 -0.007 0.000 0.270 146 S C 0.328 175.090 174.600 0.269 0.000 1.346 146 S CA -0.363 57.951 58.200 0.191 0.000 1.018 146 S CB 0.682 63.965 63.200 0.139 0.000 0.899 146 S HN 0.664 nan 8.310 nan 0.000 0.542 147 D N -0.201 120.313 120.400 0.189 0.000 2.378 147 D HA 0.033 4.668 4.640 -0.007 0.000 0.227 147 D C 0.077 176.527 176.300 0.251 0.000 1.012 147 D CA 0.064 54.177 54.000 0.188 0.000 0.905 147 D CB -0.416 40.425 40.800 0.067 0.000 0.895 147 D HN 0.277 nan 8.370 nan 0.000 0.532 148 V N 0.420 120.477 119.914 0.238 0.000 2.686 148 V HA 0.382 4.497 4.120 -0.007 0.000 0.306 148 V C -0.488 175.687 176.094 0.134 0.000 1.065 148 V CA -0.903 61.512 62.300 0.192 0.000 0.894 148 V CB 2.252 34.150 31.823 0.125 0.000 1.004 148 V HN 0.043 nan 8.190 nan 0.000 0.424 149 L N 2.962 124.226 121.223 0.069 0.000 2.342 149 L HA 0.824 5.160 4.340 -0.007 0.000 0.271 149 L C 0.630 177.474 176.870 -0.044 0.000 1.008 149 L CA -0.657 54.160 54.840 -0.039 0.000 0.818 149 L CB 2.136 44.082 42.059 -0.189 0.000 1.296 149 L HN 0.776 nan 8.230 nan 0.000 0.427 150 G N 1.488 110.273 108.800 -0.024 0.000 2.325 150 G HA2 0.530 4.486 3.960 -0.007 0.000 0.298 150 G HA3 0.530 4.486 3.960 -0.007 0.000 0.298 150 G C -0.803 173.970 174.900 -0.211 0.000 1.134 150 G CA -0.238 44.808 45.100 -0.090 0.000 0.876 150 G HN 0.265 nan 8.290 nan 0.000 0.452 151 V N 2.420 122.069 119.914 -0.442 0.000 2.409 151 V HA 0.548 4.664 4.120 -0.007 0.000 0.291 151 V C 0.045 175.957 176.094 -0.303 0.000 1.020 151 V CA -0.524 61.526 62.300 -0.417 0.000 0.848 151 V CB 1.735 33.266 31.823 -0.486 0.000 0.990 151 V HN 0.759 nan 8.190 nan 0.000 0.430 152 T N 4.259 118.701 114.554 -0.188 0.000 2.812 152 T HA 0.553 4.898 4.350 -0.007 0.000 0.282 152 T C -0.447 174.184 174.700 -0.115 0.000 0.990 152 T CA -0.410 61.657 62.100 -0.055 0.000 0.960 152 T CB 1.773 70.671 68.868 0.050 0.000 0.948 152 T HN 0.309 nan 8.240 nan 0.000 0.438 153 V N 5.590 125.456 119.914 -0.079 0.000 2.394 153 V HA 0.686 4.802 4.120 -0.007 0.000 0.282 153 V C -0.434 175.552 176.094 -0.180 0.000 1.031 153 V CA -0.654 61.549 62.300 -0.161 0.000 0.881 153 V CB 0.685 32.448 31.823 -0.100 0.000 0.982 153 V HN 0.752 nan 8.190 nan 0.000 0.451 154 L N 3.642 124.665 121.223 -0.334 0.000 2.502 154 L HA 0.814 5.150 4.340 -0.007 0.000 0.253 154 L C -1.470 175.058 176.870 -0.570 0.000 1.070 154 L CA -1.193 53.484 54.840 -0.272 0.000 0.871 154 L CB 1.554 43.551 42.059 -0.104 0.000 1.487 154 L HN 0.406 nan 8.230 nan 0.000 0.408 155 Y N -0.790 119.490 120.300 -0.033 0.000 2.536 155 Y HA 0.465 5.009 4.550 -0.010 0.000 0.347 155 Y C 0.703 176.643 175.900 0.067 0.000 1.000 155 Y CA -0.520 57.575 58.100 -0.009 0.000 1.051 155 Y CB 1.699 40.160 38.460 0.002 0.000 1.259 155 Y HN 0.650 nan 8.280 nan 0.000 0.468 156 F N 1.647 121.696 119.950 0.166 0.000 2.154 156 F HA -0.260 4.264 4.527 -0.005 0.000 0.301 156 F C 2.053 177.926 175.800 0.123 0.000 1.087 156 F CA 2.162 60.263 58.000 0.167 0.000 1.274 156 F CB -0.161 38.978 39.000 0.231 0.000 1.009 156 F HN 0.593 nan 8.300 nan 0.000 0.485 157 A N -0.298 122.732 122.820 0.349 0.000 2.239 157 A HA -0.069 4.247 4.320 -0.007 0.000 0.209 157 A C 1.845 179.492 177.584 0.105 0.000 1.171 157 A CA 1.000 53.167 52.037 0.215 0.000 0.768 157 A CB -0.739 18.363 19.000 0.171 0.000 0.790 157 A HN 0.448 nan 8.150 nan 0.000 0.478 158 N N 0.285 119.034 118.700 0.082 0.000 2.092 158 N HA -0.044 4.691 4.740 -0.007 0.000 0.189 158 N C 0.983 176.490 175.510 -0.006 0.000 1.040 158 N CA 1.185 54.260 53.050 0.041 0.000 0.845 158 N CB -0.621 37.899 38.487 0.054 0.000 1.017 158 N HN 0.272 nan 8.380 nan 0.000 0.426 159 V N 0.000 119.883 119.914 -0.052 0.000 2.409 159 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 159 V CA 0.000 62.239 62.300 -0.102 0.000 1.235 159 V CB 0.000 31.691 31.823 -0.219 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556