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 3jse_1_J DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.746 174.700 0.077 0.000 1.109 1 T CA 0.000 62.141 62.100 0.068 0.000 1.349 1 T CB 0.000 68.907 68.868 0.065 0.000 0.612 2 T N 2.407 116.999 114.554 0.065 0.000 2.881 2 T HA 0.743 5.093 4.350 -0.000 0.000 0.291 2 T C -0.405 174.321 174.700 0.042 0.000 0.990 2 T CA -0.726 61.413 62.100 0.065 0.000 0.976 2 T CB 1.502 70.410 68.868 0.067 0.000 0.970 2 T HN 0.871 nan 8.240 nan 0.000 0.438 3 T N -0.137 114.441 114.554 0.040 0.000 2.906 3 T HA 0.857 5.207 4.350 -0.000 0.000 0.295 3 T C -1.074 173.628 174.700 0.004 0.000 1.061 3 T CA -0.836 61.280 62.100 0.026 0.000 1.000 3 T CB 1.969 70.864 68.868 0.045 0.000 1.103 3 T HN 0.512 nan 8.240 nan 0.000 0.486 4 V N 0.673 120.580 119.914 -0.012 0.000 2.971 4 V HA 0.917 5.037 4.120 -0.000 0.000 0.309 4 V C -0.481 175.600 176.094 -0.022 0.000 1.130 4 V CA 0.007 62.279 62.300 -0.047 0.000 0.964 4 V CB 2.017 33.788 31.823 -0.086 0.000 1.029 4 V HN 1.518 nan 8.190 nan 0.000 0.427 5 G N 5.726 114.513 108.800 -0.021 0.000 2.732 5 G HA2 0.707 4.667 3.960 -0.000 0.000 0.295 5 G HA3 0.707 4.667 3.960 -0.000 0.000 0.295 5 G C -1.228 173.678 174.900 0.011 0.000 1.456 5 G CA -0.378 44.728 45.100 0.010 0.000 1.050 5 G HN 1.308 nan 8.290 nan 0.000 0.525 6 I N -0.189 120.397 120.570 0.025 0.000 2.892 6 I HA 0.913 5.083 4.170 -0.000 0.000 0.306 6 I C -0.148 176.022 176.117 0.087 0.000 1.078 6 I CA -0.994 60.345 61.300 0.065 0.000 1.032 6 I CB 2.775 40.835 38.000 0.100 0.000 1.229 6 I HN 0.495 nan 8.210 nan 0.000 0.435 7 T N 2.512 117.142 114.554 0.127 0.000 2.912 7 T HA 0.801 5.151 4.350 -0.000 0.000 0.288 7 T C -0.467 174.334 174.700 0.169 0.000 1.030 7 T CA -0.643 61.518 62.100 0.101 0.000 1.020 7 T CB 2.016 70.909 68.868 0.042 0.000 1.056 7 T HN 0.681 nan 8.240 nan 0.000 0.480 8 L N 0.471 121.743 121.223 0.080 0.000 2.205 8 L HA 0.571 4.911 4.340 -0.000 0.000 0.242 8 L C 1.616 178.491 176.870 0.007 0.000 1.115 8 L CA -1.329 53.538 54.840 0.046 0.000 0.987 8 L CB 1.075 43.144 42.059 0.016 0.000 1.568 8 L HN 0.648 nan 8.230 nan 0.000 0.450 9 K N 0.203 120.596 120.400 -0.012 0.000 2.001 9 K HA -0.145 4.175 4.320 -0.000 0.000 0.214 9 K C 0.233 176.816 176.600 -0.028 0.000 1.050 9 K CA 2.115 58.390 56.287 -0.021 0.000 0.934 9 K CB 0.066 32.552 32.500 -0.023 0.000 0.718 9 K HN 0.522 nan 8.250 nan 0.000 0.443 10 D N -1.020 119.366 120.400 -0.024 0.000 2.837 10 D HA 0.284 4.924 4.640 -0.000 0.000 0.340 10 D C -1.260 175.029 176.300 -0.019 0.000 1.451 10 D CA 0.084 54.066 54.000 -0.029 0.000 0.798 10 D CB 1.179 41.964 40.800 -0.025 0.000 1.169 10 D HN 0.246 nan 8.370 nan 0.000 0.449 11 A N 0.018 122.830 122.820 -0.013 0.000 2.594 11 A HA 0.665 4.985 4.320 -0.000 0.000 0.295 11 A C -1.177 176.413 177.584 0.009 0.000 1.071 11 A CA -0.554 51.483 52.037 0.000 0.000 0.685 11 A CB 1.892 20.891 19.000 -0.002 0.000 1.285 11 A HN -0.045 nan 8.150 nan 0.000 0.405 12 V N 1.762 121.687 119.914 0.017 0.000 2.604 12 V HA 0.569 4.689 4.120 -0.000 0.000 0.305 12 V C -0.687 175.408 176.094 0.002 0.000 1.043 12 V CA -0.241 62.075 62.300 0.026 0.000 0.888 12 V CB 1.561 33.416 31.823 0.053 0.000 0.995 12 V HN 0.709 nan 8.190 nan 0.000 0.429 13 I N 5.127 125.699 120.570 0.003 0.000 2.465 13 I HA 0.578 4.748 4.170 -0.000 0.000 0.291 13 I C -0.404 175.703 176.117 -0.017 0.000 1.014 13 I CA -0.288 60.998 61.300 -0.025 0.000 1.093 13 I CB 1.879 39.868 38.000 -0.018 0.000 1.267 13 I HN 0.419 nan 8.210 nan 0.000 0.431 14 M N 5.427 125.004 119.600 -0.039 0.000 2.395 14 M HA 0.806 5.286 4.480 -0.000 0.000 0.307 14 M C -0.875 175.405 176.300 -0.033 0.000 1.091 14 M CA -0.540 54.751 55.300 -0.016 0.000 0.919 14 M CB 2.499 35.110 32.600 0.018 0.000 1.662 14 M HN 0.658 nan 8.290 nan 0.000 0.440 15 A N 1.508 124.315 122.820 -0.022 0.000 2.515 15 A HA 0.977 5.297 4.320 -0.000 0.000 0.298 15 A C -0.607 176.968 177.584 -0.015 0.000 1.059 15 A CA -0.589 51.432 52.037 -0.027 0.000 0.698 15 A CB 1.832 20.812 19.000 -0.034 0.000 1.289 15 A HN 0.830 nan 8.150 nan 0.000 0.404 16 T N -1.293 113.250 114.554 -0.018 0.000 2.812 16 T HA 0.771 5.121 4.350 -0.000 0.000 0.294 16 T C -0.418 174.275 174.700 -0.012 0.000 1.159 16 T CA -0.428 61.667 62.100 -0.008 0.000 1.008 16 T CB 1.516 70.379 68.868 -0.008 0.000 1.289 16 T HN 0.917 nan 8.240 nan 0.000 0.514 17 E N 0.309 120.509 120.200 -0.000 0.000 2.518 17 E HA 0.643 4.993 4.350 -0.000 0.000 0.248 17 E C 0.354 176.954 176.600 0.001 0.000 1.028 17 E CA -1.092 55.308 56.400 -0.000 0.000 0.922 17 E CB 0.790 30.495 29.700 0.008 0.000 1.299 17 E HN 0.508 nan 8.360 nan 0.000 0.457 18 R N -0.619 119.885 120.500 0.007 0.000 2.531 18 R HA 0.235 4.575 4.340 -0.000 0.000 0.316 18 R C 0.010 176.330 176.300 0.032 0.000 0.955 18 R CA -0.319 55.787 56.100 0.010 0.000 1.120 18 R CB 0.465 30.765 30.300 0.001 0.000 1.361 18 R HN 0.471 nan 8.270 nan 0.000 0.534 19 R N 1.416 121.939 120.500 0.038 0.000 2.438 19 R HA 0.278 4.618 4.340 -0.000 0.000 0.287 19 R C -0.809 175.529 176.300 0.064 0.000 1.077 19 R CA 0.003 56.135 56.100 0.053 0.000 1.034 19 R CB 0.911 31.238 30.300 0.045 0.000 0.993 19 R HN -0.236 nan 8.270 nan 0.000 0.459 20 V N 3.911 123.875 119.914 0.083 0.000 2.483 20 V HA 0.333 4.453 4.120 -0.000 0.000 0.297 20 V C -0.369 175.756 176.094 0.051 0.000 1.027 20 V CA -0.778 61.574 62.300 0.087 0.000 0.855 20 V CB 1.662 33.576 31.823 0.152 0.000 0.995 20 V HN 0.996 nan 8.190 nan 0.000 0.424 21 T N 2.167 116.743 114.554 0.037 0.000 2.824 21 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 21 T C -0.316 174.382 174.700 -0.002 0.000 0.993 21 T CA -0.623 61.488 62.100 0.019 0.000 0.967 21 T CB 1.747 70.648 68.868 0.055 0.000 0.960 21 T HN 0.494 nan 8.240 nan 0.000 0.441 22 M N 3.397 122.963 119.600 -0.058 0.000 2.664 22 M HA 0.239 4.719 4.480 -0.000 0.000 0.332 22 M C 0.257 176.590 176.300 0.056 0.000 1.354 22 M CA 0.562 55.839 55.300 -0.038 0.000 1.399 22 M CB -1.233 31.282 32.600 -0.142 0.000 1.224 22 M HN 1.180 nan 8.290 nan 0.000 0.479 23 E N 1.824 122.059 120.200 0.060 0.000 2.880 23 E HA -0.349 4.000 4.350 -0.000 0.000 0.305 23 E C 0.358 177.015 176.600 0.094 0.000 1.377 23 E CA 2.260 58.706 56.400 0.076 0.000 1.484 23 E CB -0.688 29.064 29.700 0.086 0.000 1.884 23 E HN 0.924 nan 8.360 nan 0.000 0.555 24 N N 0.183 118.947 118.700 0.107 0.000 2.467 24 N HA 0.027 4.767 4.740 -0.000 0.000 0.184 24 N C 0.236 175.838 175.510 0.153 0.000 1.106 24 N CA 0.330 53.438 53.050 0.097 0.000 0.892 24 N CB 0.102 38.623 38.487 0.058 0.000 0.969 24 N HN 0.117 nan 8.380 nan 0.000 0.454 25 F N 2.349 122.295 119.950 -0.007 0.000 2.413 25 F HA 0.404 4.931 4.527 -0.000 0.000 0.359 25 F C -0.260 175.523 175.800 -0.028 0.000 1.122 25 F CA -2.487 55.502 58.000 -0.019 0.000 1.160 25 F CB 0.121 39.108 39.000 -0.023 0.000 1.146 25 F HN -0.066 nan 8.300 nan 0.000 0.514 26 I N 8.317 129.141 120.570 0.423 0.000 2.372 26 I HA -0.045 4.125 4.170 -0.000 0.000 0.298 26 I C 1.361 177.537 176.117 0.098 0.000 1.137 26 I CA -0.036 61.375 61.300 0.184 0.000 1.314 26 I CB 0.452 38.523 38.000 0.118 0.000 1.444 26 I HN 0.613 nan 8.210 nan 0.000 0.541 27 M N 4.323 123.803 119.600 -0.200 0.000 2.193 27 M HA 0.035 4.515 4.480 -0.000 0.000 0.265 27 M C 0.532 176.419 176.300 -0.689 0.000 1.071 27 M CA 1.484 56.440 55.300 -0.574 0.000 1.140 27 M CB -0.267 31.892 32.600 -0.735 0.000 1.369 27 M HN 0.494 nan 8.290 nan 0.000 0.423 28 H N -0.257 118.799 119.070 -0.024 0.000 2.856 28 H HA 0.289 4.845 4.556 -0.000 0.000 0.355 28 H C 0.006 175.340 175.328 0.010 0.000 1.079 28 H CA -0.314 55.731 56.048 -0.004 0.000 1.240 28 H CB 1.274 31.028 29.762 -0.013 0.000 1.701 28 H HN 0.046 nan 8.280 nan 0.000 0.527 29 K N 0.899 121.375 120.400 0.127 0.000 2.356 29 K HA 0.111 4.431 4.320 -0.000 0.000 0.195 29 K C 0.095 176.732 176.600 0.061 0.000 1.037 29 K CA 0.401 56.733 56.287 0.076 0.000 1.014 29 K CB 0.603 33.136 32.500 0.055 0.000 0.815 29 K HN 0.320 nan 8.250 nan 0.000 0.507 30 N N 1.473 120.212 118.700 0.065 0.000 2.813 30 N HA 0.118 4.858 4.740 -0.000 0.000 0.282 30 N C -0.424 175.092 175.510 0.010 0.000 1.748 30 N CA -0.115 52.951 53.050 0.028 0.000 0.860 30 N CB 1.540 40.036 38.487 0.014 0.000 1.204 30 N HN 0.094 nan 8.380 nan 0.000 0.490 31 G N 0.358 109.169 108.800 0.018 0.000 2.616 31 G HA2 0.230 4.190 3.960 -0.000 0.000 0.268 31 G HA3 0.230 4.190 3.960 -0.000 0.000 0.268 31 G C -0.238 174.649 174.900 -0.021 0.000 1.213 31 G CA -0.237 44.861 45.100 -0.003 0.000 0.926 31 G HN 0.164 nan 8.290 nan 0.000 0.523 32 K N -0.285 120.102 120.400 -0.022 0.000 2.376 32 K HA 0.371 4.691 4.320 -0.000 0.000 0.257 32 K C -0.017 176.511 176.600 -0.121 0.000 0.939 32 K CA -0.587 55.616 56.287 -0.140 0.000 0.809 32 K CB 1.126 33.487 32.500 -0.232 0.000 1.121 32 K HN 0.432 nan 8.250 nan 0.000 0.425 33 K N 3.028 123.323 120.400 -0.176 0.000 2.438 33 K HA 0.149 4.469 4.320 -0.000 0.000 0.206 33 K C -0.524 176.041 176.600 -0.059 0.000 1.081 33 K CA -0.311 55.974 56.287 -0.003 0.000 1.053 33 K CB 0.613 33.137 32.500 0.039 0.000 0.908 33 K HN 0.245 nan 8.250 nan 0.000 0.556 34 L N 0.873 121.862 121.223 -0.389 0.000 2.376 34 L HA 0.534 4.874 4.340 -0.000 0.000 0.275 34 L C -1.660 174.910 176.870 -0.499 0.000 0.987 34 L CA -0.529 54.182 54.840 -0.215 0.000 0.828 34 L CB 0.804 42.807 42.059 -0.093 0.000 1.249 34 L HN -0.126 nan 8.230 nan 0.000 0.409 35 F N 2.497 122.495 119.950 0.079 0.000 2.565 35 F HA 0.482 5.009 4.527 -0.000 0.000 0.313 35 F C -0.135 175.613 175.800 -0.087 0.000 1.091 35 F CA -0.559 57.441 58.000 0.001 0.000 0.915 35 F CB 1.959 40.940 39.000 -0.032 0.000 1.208 35 F HN 0.471 nan 8.300 nan 0.000 0.453 36 Q N 3.554 123.235 119.800 -0.199 0.000 2.267 36 Q HA 0.458 4.798 4.340 -0.000 0.000 0.255 36 Q C 0.143 176.014 176.000 -0.216 0.000 0.923 36 Q CA -0.181 55.252 55.803 -0.617 0.000 0.925 36 Q CB 0.980 28.995 28.738 -1.205 0.000 1.195 36 Q HN 0.865 nan 8.270 nan 0.000 0.417 37 I N -0.664 119.826 120.570 -0.134 0.000 4.147 37 I HA 0.564 4.734 4.170 -0.000 0.000 0.329 37 I C -0.529 175.550 176.117 -0.063 0.000 1.424 37 I CA -0.356 60.903 61.300 -0.069 0.000 1.127 37 I CB 0.760 38.742 38.000 -0.030 0.000 1.128 37 I HN 0.399 nan 8.210 nan 0.000 0.417 38 D N -0.369 119.979 120.400 -0.087 0.000 2.764 38 D HA 0.181 4.821 4.640 -0.000 0.000 0.293 38 D C 0.674 176.910 176.300 -0.107 0.000 1.287 38 D CA 0.050 54.017 54.000 -0.056 0.000 0.768 38 D CB 1.509 42.315 40.800 0.009 0.000 1.288 38 D HN -0.102 nan 8.370 nan 0.000 0.426 39 T N -0.127 114.342 114.554 -0.142 0.000 2.720 39 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 39 T C 0.898 175.282 174.700 -0.525 0.000 1.037 39 T CA 1.608 63.471 62.100 -0.395 0.000 1.144 39 T CB -0.288 68.249 68.868 -0.551 0.000 0.864 39 T HN 0.396 nan 8.240 nan 0.000 0.444 40 Y N 1.114 121.470 120.300 0.093 0.000 2.713 40 Y HA 0.417 4.967 4.550 -0.000 0.000 0.269 40 Y C 0.172 176.162 175.900 0.150 0.000 1.106 40 Y CA -0.781 57.398 58.100 0.131 0.000 1.174 40 Y CB 0.194 38.716 38.460 0.104 0.000 1.186 40 Y HN -0.006 nan 8.280 nan 0.000 0.555 41 T N -0.163 114.526 114.554 0.225 0.000 2.916 41 T HA 0.736 5.086 4.350 -0.000 0.000 0.298 41 T C 0.119 174.937 174.700 0.197 0.000 1.031 41 T CA -0.838 61.383 62.100 0.201 0.000 0.993 41 T CB 1.960 70.900 68.868 0.120 0.000 1.045 41 T HN 0.363 nan 8.240 nan 0.000 0.454 42 G N 1.382 110.343 108.800 0.267 0.000 2.574 42 G HA2 0.756 4.716 3.960 -0.000 0.000 0.299 42 G HA3 0.756 4.716 3.960 -0.000 0.000 0.299 42 G C -1.511 173.516 174.900 0.212 0.000 1.298 42 G CA -0.744 44.542 45.100 0.310 0.000 0.952 42 G HN 0.707 nan 8.290 nan 0.000 0.477 43 M N 1.476 121.202 119.600 0.210 0.000 2.386 43 M HA 0.550 5.030 4.480 -0.000 0.000 0.293 43 M C -0.386 176.042 176.300 0.214 0.000 1.120 43 M CA -0.642 54.762 55.300 0.173 0.000 0.909 43 M CB 2.478 35.150 32.600 0.120 0.000 1.661 43 M HN 0.713 nan 8.290 nan 0.000 0.452 44 T N 3.045 117.696 114.554 0.162 0.000 2.885 44 T HA 0.778 5.128 4.350 -0.000 0.000 0.285 44 T C -0.472 174.310 174.700 0.138 0.000 1.019 44 T CA -0.822 61.372 62.100 0.157 0.000 1.010 44 T CB 1.120 70.050 68.868 0.103 0.000 1.022 44 T HN 0.675 nan 8.240 nan 0.000 0.466 45 I N 0.112 120.777 120.570 0.158 0.000 2.530 45 I HA 0.935 5.105 4.170 -0.000 0.000 0.297 45 I C -0.507 175.667 176.117 0.094 0.000 1.011 45 I CA -1.445 59.925 61.300 0.116 0.000 1.107 45 I CB 1.737 39.814 38.000 0.128 0.000 1.285 45 I HN 0.971 nan 8.210 nan 0.000 0.436 46 A N 3.632 126.495 122.820 0.072 0.000 2.572 46 A HA 1.001 5.321 4.320 -0.000 0.000 0.295 46 A C -0.062 177.556 177.584 0.056 0.000 1.072 46 A CA -0.091 51.985 52.037 0.066 0.000 0.691 46 A CB 1.200 20.240 19.000 0.067 0.000 1.291 46 A HN 2.004 nan 8.150 nan 0.000 0.404 47 G N -0.734 108.098 108.800 0.054 0.000 2.447 47 G HA2 0.355 4.315 3.960 -0.000 0.000 0.220 47 G HA3 0.355 4.315 3.960 -0.000 0.000 0.220 47 G C -0.664 174.262 174.900 0.044 0.000 1.261 47 G CA -0.289 44.840 45.100 0.048 0.000 1.000 47 G HN 2.026 nan 8.290 nan 0.000 0.515 48 L N 0.719 121.967 121.223 0.041 0.000 2.559 48 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 48 L C 1.918 178.806 176.870 0.031 0.000 1.205 48 L CA 0.832 55.692 54.840 0.034 0.000 0.907 48 L CB 1.138 43.216 42.059 0.031 0.000 1.153 48 L HN 0.747 nan 8.230 nan 0.000 0.490 49 V N 5.276 125.206 119.914 0.027 0.000 2.407 49 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 49 V C 2.125 178.219 176.094 0.001 0.000 1.055 49 V CA 2.051 64.364 62.300 0.021 0.000 1.049 49 V CB -1.282 30.557 31.823 0.026 0.000 0.662 49 V HN 1.061 nan 8.190 nan 0.000 0.455 50 G N -0.213 108.587 108.800 -0.000 0.000 2.421 50 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 50 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 50 G C 1.242 176.136 174.900 -0.011 0.000 1.171 50 G CA 1.051 46.143 45.100 -0.013 0.000 0.775 50 G HN 0.493 nan 8.290 nan 0.000 0.543 51 D N 1.029 121.446 120.400 0.029 0.000 2.117 51 D HA -0.035 4.605 4.640 -0.000 0.000 0.197 51 D C 2.843 179.152 176.300 0.015 0.000 0.987 51 D CA 1.259 55.322 54.000 0.104 0.000 0.829 51 D CB -0.556 40.351 40.800 0.178 0.000 0.961 51 D HN 0.291 nan 8.370 nan 0.000 0.460 52 A N 0.797 123.606 122.820 -0.018 0.000 1.883 52 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 52 A C 2.140 179.623 177.584 -0.168 0.000 1.186 52 A CA 1.660 53.653 52.037 -0.074 0.000 0.624 52 A CB -0.663 18.326 19.000 -0.017 0.000 0.822 52 A HN 0.238 nan 8.150 nan 0.000 0.444 53 Q N -0.701 119.008 119.800 -0.151 0.000 2.079 53 Q HA -0.083 4.256 4.340 -0.000 0.000 0.200 53 Q C 2.182 178.020 176.000 -0.269 0.000 0.974 53 Q CA 1.421 57.092 55.803 -0.219 0.000 0.840 53 Q CB -0.336 28.323 28.738 -0.133 0.000 0.898 53 Q HN 0.477 nan 8.270 nan 0.000 0.430 54 V N 1.415 121.178 119.914 -0.253 0.000 2.282 54 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 54 V C 2.221 177.935 176.094 -0.633 0.000 1.057 54 V CA 1.734 63.788 62.300 -0.409 0.000 1.032 54 V CB -0.533 31.091 31.823 -0.331 0.000 0.645 54 V HN 0.366 nan 8.190 nan 0.000 0.447 55 L N -0.656 120.257 121.223 -0.516 0.000 2.083 55 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 55 L C 2.449 179.120 176.870 -0.331 0.000 1.083 55 L CA 1.052 55.604 54.840 -0.480 0.000 0.752 55 L CB -0.650 41.145 42.059 -0.440 0.000 0.899 55 L HN 0.212 nan 8.230 nan 0.000 0.433 56 V N -0.082 119.617 119.914 -0.359 0.000 2.343 56 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 56 V C 2.625 178.554 176.094 -0.275 0.000 1.051 56 V CA 1.773 63.838 62.300 -0.393 0.000 1.036 56 V CB -0.633 30.730 31.823 -0.766 0.000 0.654 56 V HN 0.436 nan 8.190 nan 0.000 0.451 57 R N -1.239 119.110 120.500 -0.252 0.000 2.075 57 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 57 R C 2.343 178.670 176.300 0.045 0.000 1.126 57 R CA 1.782 57.814 56.100 -0.114 0.000 0.963 57 R CB -0.483 29.759 30.300 -0.098 0.000 0.858 57 R HN 0.576 nan 8.270 nan 0.000 0.435 58 Y N 0.123 120.355 120.300 -0.113 0.000 2.114 58 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 58 Y C 2.658 178.501 175.900 -0.094 0.000 1.143 58 Y CA 0.210 58.255 58.100 -0.092 0.000 1.135 58 Y CB -0.105 38.295 38.460 -0.100 0.000 0.980 58 Y HN -0.021 nan 8.280 nan 0.000 0.499 59 M N 0.581 120.213 119.600 0.053 0.000 2.108 59 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 59 M C 1.862 178.150 176.300 -0.020 0.000 1.066 59 M CA 1.553 56.845 55.300 -0.013 0.000 1.107 59 M CB -1.006 31.560 32.600 -0.057 0.000 1.356 59 M HN 0.205 nan 8.290 nan 0.000 0.406 60 K N -0.049 120.333 120.400 -0.030 0.000 2.032 60 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 60 K C 2.133 178.729 176.600 -0.007 0.000 1.048 60 K CA 1.645 57.914 56.287 -0.029 0.000 0.927 60 K CB -0.287 32.188 32.500 -0.043 0.000 0.712 60 K HN 0.311 nan 8.250 nan 0.000 0.441 61 A N 1.511 124.338 122.820 0.011 0.000 1.845 61 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 61 A C 2.124 179.714 177.584 0.010 0.000 1.195 61 A CA 1.929 53.972 52.037 0.012 0.000 0.616 61 A CB -0.555 18.457 19.000 0.020 0.000 0.832 61 A HN 0.315 nan 8.150 nan 0.000 0.443 62 E N 0.363 120.566 120.200 0.006 0.000 2.110 62 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 62 E C 1.798 178.422 176.600 0.039 0.000 0.988 62 E CA 1.296 57.702 56.400 0.010 0.000 0.804 62 E CB -0.441 29.249 29.700 -0.016 0.000 0.745 62 E HN 0.573 nan 8.360 nan 0.000 0.458 63 L N 0.245 121.476 121.223 0.013 0.000 2.217 63 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 63 L C 2.587 179.499 176.870 0.070 0.000 1.107 63 L CA 1.447 56.301 54.840 0.022 0.000 0.783 63 L CB -0.448 41.600 42.059 -0.019 0.000 0.919 63 L HN 0.313 nan 8.230 nan 0.000 0.442 64 E N 0.730 120.955 120.200 0.042 0.000 2.046 64 E HA -0.243 4.107 4.350 -0.000 0.000 0.190 64 E C 2.231 178.862 176.600 0.052 0.000 0.982 64 E CA 0.790 57.213 56.400 0.038 0.000 0.800 64 E CB 0.055 29.762 29.700 0.012 0.000 0.756 64 E HN 0.261 nan 8.360 nan 0.000 0.449 65 L N 0.530 121.783 121.223 0.051 0.000 2.046 65 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 65 L C 2.208 179.116 176.870 0.063 0.000 1.077 65 L CA 1.868 56.732 54.840 0.041 0.000 0.747 65 L CB -0.916 41.160 42.059 0.028 0.000 0.896 65 L HN 0.282 nan 8.230 nan 0.000 0.432 66 Y N 0.449 120.739 120.300 -0.017 0.000 2.165 66 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 66 Y C 2.924 178.820 175.900 -0.005 0.000 1.155 66 Y CA 2.339 60.431 58.100 -0.014 0.000 1.164 66 Y CB -0.215 38.236 38.460 -0.015 0.000 0.978 66 Y HN 0.259 nan 8.280 nan 0.000 0.513 67 R N 0.113 120.725 120.500 0.186 0.000 2.081 67 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 67 R C 2.064 178.370 176.300 0.011 0.000 1.131 67 R CA 1.814 57.982 56.100 0.114 0.000 0.960 67 R CB -0.445 29.925 30.300 0.116 0.000 0.856 67 R HN 0.470 nan 8.270 nan 0.000 0.436 68 L N 0.279 121.501 121.223 -0.000 0.000 2.141 68 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 68 L C 2.459 179.294 176.870 -0.058 0.000 1.094 68 L CA 1.336 56.163 54.840 -0.021 0.000 0.763 68 L CB -0.301 41.750 42.059 -0.013 0.000 0.908 68 L HN 0.314 nan 8.230 nan 0.000 0.437 69 Q N -0.548 119.190 119.800 -0.103 0.000 2.137 69 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 69 Q C 2.056 177.943 176.000 -0.189 0.000 0.960 69 Q CA 0.993 56.710 55.803 -0.143 0.000 0.847 69 Q CB 0.156 28.788 28.738 -0.177 0.000 0.915 69 Q HN 0.230 nan 8.270 nan 0.000 0.448 70 R N -0.224 120.116 120.500 -0.267 0.000 2.290 70 R HA 0.193 4.532 4.340 -0.000 0.000 0.197 70 R C 0.064 176.298 176.300 -0.110 0.000 0.913 70 R CA 0.109 56.057 56.100 -0.253 0.000 1.040 70 R CB 0.395 30.426 30.300 -0.448 0.000 0.992 70 R HN 0.053 nan 8.270 nan 0.000 0.500 71 R N -1.022 119.437 120.500 -0.068 0.000 3.863 71 R HA -0.154 4.186 4.340 -0.000 0.000 0.313 71 R C -0.537 175.775 176.300 0.020 0.000 1.202 71 R CA 1.112 57.204 56.100 -0.015 0.000 0.852 71 R CB -2.294 27.997 30.300 -0.015 0.000 1.292 71 R HN 0.223 nan 8.270 nan 0.000 0.519 72 V N -3.100 116.837 119.914 0.039 0.000 3.114 72 V HA 0.538 4.658 4.120 -0.000 0.000 0.308 72 V C -0.193 176.006 176.094 0.176 0.000 1.168 72 V CA -1.251 61.108 62.300 0.098 0.000 1.015 72 V CB 2.340 34.218 31.823 0.091 0.000 1.050 72 V HN 0.176 nan 8.190 nan 0.000 0.433 73 N N 2.508 121.320 118.700 0.186 0.000 2.508 73 N HA 0.378 5.118 4.740 -0.000 0.000 0.264 73 N C -0.047 175.586 175.510 0.204 0.000 1.216 73 N CA -0.152 53.022 53.050 0.206 0.000 0.943 73 N CB 0.728 39.344 38.487 0.215 0.000 1.113 73 N HN 0.929 nan 8.380 nan 0.000 0.447 74 M N 2.719 122.386 119.600 0.111 0.000 2.260 74 M HA 0.093 4.573 4.480 -0.000 0.000 0.348 74 M C -2.182 174.077 176.300 -0.069 0.000 1.342 74 M CA -0.955 54.234 55.300 -0.186 0.000 1.040 74 M CB 0.528 32.804 32.600 -0.540 0.000 1.810 74 M HN 0.325 nan 8.290 nan 0.000 0.453 75 P HA -0.029 nan 4.420 nan 0.000 0.269 75 P C 0.554 177.801 177.300 -0.088 0.000 1.209 75 P CA -0.310 62.771 63.100 -0.032 0.000 0.776 75 P CB 0.373 32.052 31.700 -0.035 0.000 0.876 76 I N 1.855 122.409 120.570 -0.026 0.000 2.179 76 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 76 I C 2.087 178.045 176.117 -0.264 0.000 1.088 76 I CA 1.735 63.020 61.300 -0.026 0.000 1.357 76 I CB -1.397 36.720 38.000 0.195 0.000 1.051 76 I HN 0.563 nan 8.210 nan 0.000 0.409 77 E N 0.926 120.942 120.200 -0.307 0.000 2.130 77 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 77 E C 2.283 178.614 176.600 -0.449 0.000 0.998 77 E CA 1.686 57.758 56.400 -0.546 0.000 0.806 77 E CB 0.031 29.598 29.700 -0.222 0.000 0.738 77 E HN 0.480 nan 8.360 nan 0.000 0.459 78 A N 0.206 122.854 122.820 -0.287 0.000 1.877 78 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 78 A C 2.410 179.819 177.584 -0.291 0.000 1.186 78 A CA 1.536 53.419 52.037 -0.257 0.000 0.620 78 A CB -0.733 18.122 19.000 -0.242 0.000 0.822 78 A HN 0.222 nan 8.150 nan 0.000 0.443 79 V N -0.120 119.617 119.914 -0.295 0.000 2.380 79 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 79 V C 2.982 178.918 176.094 -0.264 0.000 1.063 79 V CA 2.105 64.256 62.300 -0.249 0.000 1.055 79 V CB -1.230 30.486 31.823 -0.178 0.000 0.657 79 V HN 0.634 nan 8.190 nan 0.000 0.455 80 A N -0.264 122.311 122.820 -0.407 0.000 1.929 80 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 80 A C 2.377 179.785 177.584 -0.294 0.000 1.176 80 A CA 2.044 53.822 52.037 -0.432 0.000 0.628 80 A CB -0.770 17.659 19.000 -0.952 0.000 0.816 80 A HN 0.514 nan 8.150 nan 0.000 0.444 81 T N 0.221 114.601 114.554 -0.290 0.000 2.867 81 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 81 T C 1.799 176.418 174.700 -0.134 0.000 1.057 81 T CA 1.311 63.302 62.100 -0.181 0.000 1.136 81 T CB -0.309 68.463 68.868 -0.161 0.000 0.874 81 T HN 0.279 nan 8.240 nan 0.000 0.466 82 L N 1.115 122.248 121.223 -0.149 0.000 1.994 82 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 82 L C 2.193 179.007 176.870 -0.094 0.000 1.071 82 L CA 1.586 56.358 54.840 -0.114 0.000 0.745 82 L CB -0.853 41.127 42.059 -0.133 0.000 0.892 82 L HN 0.209 nan 8.230 nan 0.000 0.431 83 L N -1.257 119.899 121.223 -0.111 0.000 2.042 83 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 83 L C 2.706 179.534 176.870 -0.070 0.000 1.076 83 L CA 1.527 56.310 54.840 -0.095 0.000 0.749 83 L CB -0.660 41.337 42.059 -0.104 0.000 0.893 83 L HN 0.371 nan 8.230 nan 0.000 0.432 84 S N -0.058 115.597 115.700 -0.075 0.000 2.359 84 S HA -0.215 4.254 4.470 -0.000 0.000 0.223 84 S C 1.835 176.415 174.600 -0.033 0.000 1.039 84 S CA 1.773 59.943 58.200 -0.051 0.000 1.042 84 S CB -0.220 62.943 63.200 -0.061 0.000 0.915 84 S HN 0.452 nan 8.310 nan 0.000 0.439 85 N N 0.927 119.604 118.700 -0.037 0.000 2.069 85 N HA -0.065 4.675 4.740 -0.000 0.000 0.191 85 N C 1.850 177.361 175.510 0.001 0.000 1.031 85 N CA 1.402 54.440 53.050 -0.020 0.000 0.852 85 N CB -0.500 37.972 38.487 -0.025 0.000 1.018 85 N HN 0.472 nan 8.380 nan 0.000 0.423 86 M N 0.050 119.651 119.600 0.002 0.000 2.082 86 M HA -0.179 4.301 4.480 -0.000 0.000 0.258 86 M C 1.706 178.069 176.300 0.105 0.000 1.069 86 M CA 1.423 56.750 55.300 0.045 0.000 1.102 86 M CB -0.250 32.358 32.600 0.013 0.000 1.336 86 M HN 0.052 nan 8.290 nan 0.000 0.404 87 L N -0.005 121.261 121.223 0.071 0.000 2.131 87 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 87 L C 2.162 179.071 176.870 0.066 0.000 1.087 87 L CA 1.526 56.441 54.840 0.126 0.000 0.767 87 L CB -1.175 40.921 42.059 0.063 0.000 0.917 87 L HN 0.403 nan 8.230 nan 0.000 0.441 88 N N -0.407 118.302 118.700 0.015 0.000 2.244 88 N HA -0.205 4.535 4.740 -0.000 0.000 0.183 88 N C 1.754 177.247 175.510 -0.027 0.000 1.016 88 N CA 0.878 53.912 53.050 -0.027 0.000 0.866 88 N CB 0.180 38.648 38.487 -0.032 0.000 0.980 88 N HN 0.472 nan 8.380 nan 0.000 0.430 89 Q N 0.060 119.867 119.800 0.012 0.000 2.181 89 Q HA -0.109 4.231 4.340 -0.000 0.000 0.205 89 Q C 1.441 177.452 176.000 0.019 0.000 0.980 89 Q CA 1.420 57.235 55.803 0.020 0.000 0.862 89 Q CB 0.158 28.919 28.738 0.038 0.000 0.905 89 Q HN 0.379 nan 8.270 nan 0.000 0.429 90 V N -1.720 118.209 119.914 0.025 0.000 2.982 90 V HA 0.142 4.262 4.120 -0.000 0.000 0.368 90 V C 1.182 177.248 176.094 -0.047 0.000 1.350 90 V CA -0.154 62.146 62.300 0.000 0.000 1.251 90 V CB -0.168 31.645 31.823 -0.015 0.000 1.284 90 V HN 0.237 nan 8.190 nan 0.000 0.533 91 K N -0.220 120.105 120.400 -0.125 0.000 2.211 91 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 91 K C 1.484 177.929 176.600 -0.259 0.000 1.047 91 K CA 2.039 58.184 56.287 -0.236 0.000 0.935 91 K CB -0.613 31.648 32.500 -0.400 0.000 0.728 91 K HN 0.569 nan 8.250 nan 0.000 0.452 92 Y N 0.263 120.559 120.300 -0.006 0.000 2.523 92 Y HA 0.218 4.768 4.550 -0.000 0.000 0.279 92 Y C 1.102 176.986 175.900 -0.027 0.000 1.139 92 Y CA -0.061 58.031 58.100 -0.012 0.000 1.296 92 Y CB 0.433 38.888 38.460 -0.009 0.000 1.045 92 Y HN -0.031 nan 8.280 nan 0.000 0.538 93 M N 1.609 121.245 119.600 0.059 0.000 3.287 93 M HA 0.243 4.723 4.480 -0.000 0.000 0.336 93 M C -2.744 173.493 176.300 -0.104 0.000 1.573 93 M CA -1.497 53.795 55.300 -0.012 0.000 0.609 93 M CB 1.104 33.693 32.600 -0.017 0.000 1.421 93 M HN -0.171 nan 8.290 nan 0.000 0.476 94 P HA 0.132 nan 4.420 nan 0.000 0.276 94 P C -1.227 175.987 177.300 -0.144 0.000 1.252 94 P CA -0.096 62.951 63.100 -0.088 0.000 0.802 94 P CB 0.569 32.257 31.700 -0.019 0.000 1.035 95 Y N 0.433 120.724 120.300 -0.014 0.000 2.480 95 Y HA 0.151 4.701 4.550 -0.000 0.000 0.341 95 Y C 1.434 177.325 175.900 -0.016 0.000 1.031 95 Y CA -0.090 57.997 58.100 -0.021 0.000 1.295 95 Y CB 0.115 38.557 38.460 -0.030 0.000 1.162 95 Y HN 0.033 nan 8.280 nan 0.000 0.523 96 M N 6.599 126.263 119.600 0.108 0.000 3.213 96 M HA 0.295 4.775 4.480 -0.000 0.000 0.275 96 M C -0.744 175.599 176.300 0.070 0.000 1.424 96 M CA -0.266 55.074 55.300 0.067 0.000 1.561 96 M CB -0.913 31.710 32.600 0.039 0.000 1.109 96 M HN 0.468 nan 8.290 nan 0.000 0.552 97 V N -0.238 119.721 119.914 0.075 0.000 3.188 97 V HA 0.601 4.721 4.120 -0.000 0.000 0.305 97 V C -1.348 174.774 176.094 0.047 0.000 1.232 97 V CA -0.901 61.434 62.300 0.057 0.000 1.043 97 V CB 2.599 34.450 31.823 0.045 0.000 1.068 97 V HN 0.632 nan 8.190 nan 0.000 0.439 98 Q N 1.671 121.498 119.800 0.045 0.000 2.330 98 Q HA 0.756 5.096 4.340 -0.000 0.000 0.269 98 Q C -1.611 174.418 176.000 0.048 0.000 1.022 98 Q CA -0.586 55.245 55.803 0.048 0.000 0.796 98 Q CB 2.402 31.175 28.738 0.057 0.000 1.271 98 Q HN 0.781 nan 8.270 nan 0.000 0.450 99 L N 3.177 124.427 121.223 0.045 0.000 2.362 99 L HA 0.604 4.943 4.340 -0.000 0.000 0.271 99 L C -0.833 176.080 176.870 0.072 0.000 1.002 99 L CA -0.846 54.023 54.840 0.047 0.000 0.818 99 L CB 1.643 43.711 42.059 0.016 0.000 1.298 99 L HN 0.394 nan 8.230 nan 0.000 0.420 100 L N 3.288 124.562 121.223 0.085 0.000 2.313 100 L HA 0.595 4.935 4.340 -0.000 0.000 0.283 100 L C -0.771 176.169 176.870 0.118 0.000 1.013 100 L CA -0.795 54.108 54.840 0.105 0.000 0.816 100 L CB 2.146 44.262 42.059 0.095 0.000 1.236 100 L HN 0.281 nan 8.230 nan 0.000 0.419 101 V N 2.201 122.205 119.914 0.149 0.000 2.448 101 V HA 0.758 4.878 4.120 -0.000 0.000 0.295 101 V C 0.321 176.548 176.094 0.222 0.000 1.025 101 V CA -0.424 61.971 62.300 0.157 0.000 0.859 101 V CB 1.664 33.550 31.823 0.105 0.000 0.988 101 V HN 0.887 nan 8.190 nan 0.000 0.431 102 G N 2.168 111.087 108.800 0.197 0.000 2.638 102 G HA2 0.845 4.805 3.960 -0.000 0.000 0.302 102 G HA3 0.845 4.805 3.960 -0.000 0.000 0.302 102 G C -0.481 174.546 174.900 0.213 0.000 1.365 102 G CA -0.157 45.065 45.100 0.203 0.000 0.987 102 G HN 1.171 nan 8.290 nan 0.000 0.495 103 G N -0.346 108.589 108.800 0.224 0.000 2.441 103 G HA2 0.494 4.454 3.960 -0.000 0.000 0.294 103 G HA3 0.494 4.454 3.960 -0.000 0.000 0.294 103 G C -1.788 173.236 174.900 0.206 0.000 1.393 103 G CA -0.713 44.524 45.100 0.229 0.000 0.796 103 G HN 0.632 nan 8.290 nan 0.000 0.494 104 I N 1.899 122.582 120.570 0.188 0.000 2.418 104 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 104 I C -0.376 175.774 176.117 0.055 0.000 1.008 104 I CA -0.534 60.816 61.300 0.083 0.000 1.104 104 I CB 1.388 39.379 38.000 -0.016 0.000 1.264 104 I HN 0.842 nan 8.210 nan 0.000 0.438 105 D N 3.129 123.587 120.400 0.097 0.000 3.435 105 D HA 0.051 4.691 4.640 -0.000 0.000 0.209 105 D C 1.437 177.744 176.300 0.012 0.000 1.157 105 D CA 0.481 54.516 54.000 0.057 0.000 1.322 105 D CB -0.401 40.473 40.800 0.123 0.000 0.924 105 D HN 0.442 nan 8.370 nan 0.000 0.180 106 T N -2.387 112.206 114.554 0.065 0.000 3.035 106 T HA 0.414 4.764 4.350 -0.000 0.000 0.268 106 T C 0.770 175.471 174.700 0.003 0.000 1.109 106 T CA 0.538 62.656 62.100 0.031 0.000 1.119 106 T CB -0.349 68.551 68.868 0.054 0.000 0.900 106 T HN 0.618 nan 8.240 nan 0.000 0.503 107 A N 0.934 123.746 122.820 -0.012 0.000 2.602 107 A HA 0.757 5.077 4.320 -0.000 0.000 0.290 107 A C -3.235 174.139 177.584 -0.350 0.000 1.114 107 A CA -2.004 49.931 52.037 -0.170 0.000 0.683 107 A CB 0.850 19.731 19.000 -0.198 0.000 1.281 107 A HN 0.097 nan 8.150 nan 0.000 0.416 108 P HA 0.537 nan 4.420 nan 0.000 0.278 108 P C -1.179 175.772 177.300 -0.581 0.000 1.238 108 P CA 0.223 63.148 63.100 -0.292 0.000 0.794 108 P CB 0.540 32.159 31.700 -0.135 0.000 0.955 109 H N -0.516 118.580 119.070 0.042 0.000 2.996 109 H HA 0.457 5.013 4.556 -0.000 0.000 0.368 109 H C -1.248 174.083 175.328 0.006 0.000 1.185 109 H CA -0.681 55.362 56.048 -0.008 0.000 1.160 109 H CB 1.746 31.569 29.762 0.101 0.000 1.820 109 H HN 0.060 nan 8.280 nan 0.000 0.547 110 V N 3.353 123.261 119.914 -0.010 0.000 2.577 110 V HA 0.343 4.463 4.120 -0.000 0.000 0.303 110 V C -0.916 175.079 176.094 -0.165 0.000 1.042 110 V CA -0.585 61.723 62.300 0.013 0.000 0.872 110 V CB 1.508 33.335 31.823 0.006 0.000 0.998 110 V HN 0.482 nan 8.190 nan 0.000 0.423 111 F N 2.138 122.121 119.950 0.054 0.000 2.508 111 F HA 0.683 5.210 4.527 -0.000 0.000 0.325 111 F C 0.461 176.278 175.800 0.029 0.000 1.090 111 F CA -0.420 57.598 58.000 0.030 0.000 0.945 111 F CB 2.307 41.313 39.000 0.011 0.000 1.156 111 F HN 0.411 nan 8.300 nan 0.000 0.463 112 S N 3.671 119.494 115.700 0.206 0.000 2.473 112 S HA 0.831 5.301 4.470 -0.000 0.000 0.307 112 S C -1.027 173.645 174.600 0.120 0.000 1.094 112 S CA -0.389 57.891 58.200 0.134 0.000 1.070 112 S CB 0.362 63.622 63.200 0.100 0.000 1.019 112 S HN 0.491 nan 8.310 nan 0.000 0.480 113 I N 3.906 124.528 120.570 0.087 0.000 2.582 113 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 113 I C -0.834 175.306 176.117 0.040 0.000 1.066 113 I CA -0.834 60.499 61.300 0.056 0.000 1.053 113 I CB 2.300 40.318 38.000 0.030 0.000 1.241 113 I HN 0.672 nan 8.210 nan 0.000 0.421 114 D N 4.564 124.982 120.400 0.030 0.000 2.494 114 D HA 0.482 5.122 4.640 -0.000 0.000 0.259 114 D C 0.629 176.943 176.300 0.024 0.000 1.109 114 D CA -0.787 53.229 54.000 0.027 0.000 1.040 114 D CB 1.280 42.092 40.800 0.021 0.000 1.175 114 D HN 0.486 nan 8.370 nan 0.000 0.584 115 A N -0.878 121.958 122.820 0.027 0.000 2.235 115 A HA 0.381 4.700 4.320 -0.000 0.000 0.208 115 A C 1.460 179.054 177.584 0.017 0.000 1.172 115 A CA 0.897 52.958 52.037 0.040 0.000 0.786 115 A CB -0.931 18.096 19.000 0.045 0.000 0.804 115 A HN 0.626 nan 8.150 nan 0.000 0.479 116 A N -2.179 120.638 122.820 -0.006 0.000 2.431 116 A HA 0.479 4.799 4.320 -0.000 0.000 0.239 116 A C 1.557 179.124 177.584 -0.029 0.000 1.230 116 A CA 0.914 52.927 52.037 -0.039 0.000 0.928 116 A CB -0.390 18.578 19.000 -0.054 0.000 1.006 116 A HN 1.687 nan 8.150 nan 0.000 0.520 117 G N -0.979 107.816 108.800 -0.008 0.000 2.157 117 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.248 117 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.248 117 G C 0.755 175.651 174.900 -0.008 0.000 0.979 117 G CA 0.161 45.255 45.100 -0.011 0.000 0.650 117 G HN 1.488 nan 8.290 nan 0.000 0.529 118 G N 0.194 108.993 108.800 -0.002 0.000 2.299 118 G HA2 0.488 4.448 3.960 -0.000 0.000 0.256 118 G HA3 0.488 4.448 3.960 -0.000 0.000 0.256 118 G C 0.198 175.114 174.900 0.027 0.000 1.259 118 G CA 1.210 46.315 45.100 0.009 0.000 0.943 118 G HN 1.291 nan 8.290 nan 0.000 0.479 119 S N 1.341 117.065 115.700 0.040 0.000 2.502 119 S HA 0.694 5.164 4.470 -0.000 0.000 0.304 119 S C -0.610 174.070 174.600 0.134 0.000 1.097 119 S CA -0.620 57.632 58.200 0.088 0.000 1.045 119 S CB 1.571 64.805 63.200 0.057 0.000 1.019 119 S HN 0.577 nan 8.310 nan 0.000 0.481 120 V N 4.208 124.223 119.914 0.168 0.000 2.760 120 V HA 0.494 4.614 4.120 -0.000 0.000 0.309 120 V C -0.202 175.925 176.094 0.055 0.000 1.077 120 V CA -0.884 61.486 62.300 0.116 0.000 0.910 120 V CB 1.847 33.693 31.823 0.038 0.000 1.008 120 V HN 0.949 nan 8.190 nan 0.000 0.424 121 E N 2.528 122.653 120.200 -0.124 0.000 2.313 121 E HA 0.482 4.832 4.350 -0.000 0.000 0.272 121 E C -1.322 175.109 176.600 -0.281 0.000 1.038 121 E CA -0.277 55.807 56.400 -0.527 0.000 0.863 121 E CB 1.261 30.505 29.700 -0.759 0.000 1.060 121 E HN 0.750 nan 8.360 nan 0.000 0.402 122 D N 1.829 122.060 120.400 -0.281 0.000 2.623 122 D HA 0.103 4.743 4.640 -0.000 0.000 0.241 122 D C 0.835 177.009 176.300 -0.210 0.000 1.241 122 D CA -0.502 53.367 54.000 -0.217 0.000 0.788 122 D CB 1.202 41.888 40.800 -0.191 0.000 1.413 122 D HN 0.536 nan 8.370 nan 0.000 0.429 123 I N -0.707 119.717 120.570 -0.243 0.000 2.546 123 I HA 0.054 4.224 4.170 -0.000 0.000 0.255 123 I C 0.096 176.116 176.117 -0.162 0.000 1.163 123 I CA 0.803 61.998 61.300 -0.175 0.000 1.457 123 I CB -0.264 37.662 38.000 -0.124 0.000 1.092 123 I HN 0.291 nan 8.210 nan 0.000 0.434 124 Y N -0.117 120.032 120.300 -0.252 0.000 2.609 124 Y HA 0.868 5.418 4.550 -0.000 0.000 0.336 124 Y C -0.967 174.827 175.900 -0.177 0.000 1.129 124 Y CA -1.427 56.514 58.100 -0.266 0.000 1.040 124 Y CB 0.604 38.787 38.460 -0.462 0.000 1.310 124 Y HN 0.082 nan 8.280 nan 0.000 0.460 125 A N 1.063 123.925 122.820 0.071 0.000 2.612 125 A HA 0.839 5.159 4.320 -0.000 0.000 0.293 125 A C -1.422 176.092 177.584 -0.117 0.000 1.075 125 A CA -0.163 51.891 52.037 0.027 0.000 0.680 125 A CB 1.535 20.589 19.000 0.089 0.000 1.279 125 A HN 1.349 nan 8.150 nan 0.000 0.411 126 S N -0.844 114.771 115.700 -0.142 0.000 2.588 126 S HA 0.919 5.389 4.470 -0.000 0.000 0.275 126 S C -0.620 174.056 174.600 0.127 0.000 1.130 126 S CA 0.390 58.537 58.200 -0.089 0.000 0.855 126 S CB 1.799 64.831 63.200 -0.280 0.000 1.116 126 S HN 2.234 nan 8.310 nan 0.000 0.472 127 T N -0.498 114.112 114.554 0.093 0.000 2.843 127 T HA 0.854 5.204 4.350 -0.000 0.000 0.302 127 T C 0.208 174.962 174.700 0.091 0.000 1.232 127 T CA 0.077 62.242 62.100 0.110 0.000 1.009 127 T CB 0.650 69.573 68.868 0.091 0.000 1.254 127 T HN 2.203 nan 8.240 nan 0.000 0.504 128 G N 0.761 109.613 108.800 0.087 0.000 2.661 128 G HA2 0.071 4.031 3.960 -0.000 0.000 0.685 128 G HA3 0.071 4.031 3.960 -0.000 0.000 0.685 128 G C 0.673 175.627 174.900 0.088 0.000 1.298 128 G CA 0.426 45.575 45.100 0.082 0.000 0.855 128 G HN 2.017 nan 8.290 nan 0.000 0.560 129 S N -1.068 114.687 115.700 0.091 0.000 2.447 129 S HA 0.138 4.608 4.470 -0.000 0.000 0.233 129 S C 2.235 176.931 174.600 0.159 0.000 1.006 129 S CA 1.813 60.075 58.200 0.103 0.000 0.957 129 S CB 0.033 63.296 63.200 0.105 0.000 0.773 129 S HN 2.097 nan 8.310 nan 0.000 0.507 130 G N 1.436 110.348 108.800 0.188 0.000 2.985 130 G HA2 0.104 4.064 3.960 -0.000 0.000 0.209 130 G HA3 0.104 4.064 3.960 -0.000 0.000 0.209 130 G C 1.426 176.485 174.900 0.266 0.000 1.165 130 G CA 0.432 45.725 45.100 0.322 0.000 0.776 130 G HN 0.675 nan 8.290 nan 0.000 0.541 131 S N 1.525 117.314 115.700 0.147 0.000 2.383 131 S HA -0.021 4.449 4.470 -0.000 0.000 0.227 131 S C 0.093 174.805 174.600 0.187 0.000 1.026 131 S CA 0.951 59.247 58.200 0.161 0.000 0.981 131 S CB -0.905 62.417 63.200 0.204 0.000 0.818 131 S HN 0.252 nan 8.310 nan 0.000 0.472 132 P HA 0.007 nan 4.420 nan 0.000 0.217 132 P C 0.887 178.121 177.300 -0.110 0.000 1.150 132 P CA 0.931 63.958 63.100 -0.123 0.000 0.832 132 P CB -0.220 31.232 31.700 -0.414 0.000 0.787 133 F N -1.031 118.975 119.950 0.092 0.000 2.146 133 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 133 F C 2.370 178.194 175.800 0.041 0.000 1.096 133 F CA 0.904 58.938 58.000 0.057 0.000 1.275 133 F CB -1.796 37.224 39.000 0.034 0.000 1.008 133 F HN -0.275 nan 8.300 nan 0.000 0.480 134 V N -0.931 119.101 119.914 0.196 0.000 2.287 134 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 134 V C 2.100 178.181 176.094 -0.022 0.000 1.053 134 V CA 1.858 64.180 62.300 0.036 0.000 1.027 134 V CB -0.908 30.887 31.823 -0.045 0.000 0.646 134 V HN 0.271 nan 8.190 nan 0.000 0.447 135 Y N 1.320 121.628 120.300 0.013 0.000 2.315 135 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 135 Y C 2.422 178.331 175.900 0.016 0.000 1.154 135 Y CA 1.462 59.575 58.100 0.021 0.000 1.229 135 Y CB -0.959 37.522 38.460 0.035 0.000 0.980 135 Y HN 0.274 nan 8.280 nan 0.000 0.540 136 G N -0.788 108.108 108.800 0.160 0.000 2.433 136 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 136 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 136 G C 1.807 176.748 174.900 0.068 0.000 1.186 136 G CA 1.334 46.499 45.100 0.109 0.000 0.779 136 G HN 0.263 nan 8.290 nan 0.000 0.543 137 V N 1.079 121.020 119.914 0.043 0.000 2.295 137 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 137 V C 2.933 179.006 176.094 -0.035 0.000 1.049 137 V CA 1.483 63.787 62.300 0.007 0.000 1.024 137 V CB -0.497 31.322 31.823 -0.005 0.000 0.648 137 V HN 0.324 nan 8.190 nan 0.000 0.447 138 L N -0.625 120.527 121.223 -0.119 0.000 2.046 138 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 138 L C 2.767 179.573 176.870 -0.107 0.000 1.077 138 L CA 1.372 56.049 54.840 -0.271 0.000 0.747 138 L CB -0.729 40.867 42.059 -0.770 0.000 0.896 138 L HN 0.314 nan 8.230 nan 0.000 0.432 139 E N -0.225 119.994 120.200 0.031 0.000 2.097 139 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 139 E C 2.366 179.032 176.600 0.110 0.000 1.000 139 E CA 1.766 58.255 56.400 0.149 0.000 0.804 139 E CB -0.108 29.686 29.700 0.158 0.000 0.740 139 E HN 0.323 nan 8.360 nan 0.000 0.454 140 S N -0.478 115.263 115.700 0.068 0.000 2.425 140 S HA -0.050 4.420 4.470 -0.000 0.000 0.225 140 S C 1.603 176.231 174.600 0.047 0.000 1.024 140 S CA 0.777 59.010 58.200 0.055 0.000 0.951 140 S CB 0.207 63.432 63.200 0.041 0.000 0.796 140 S HN 0.199 nan 8.310 nan 0.000 0.498 141 Q N -1.200 118.622 119.800 0.038 0.000 2.245 141 Q HA 0.233 4.573 4.340 -0.000 0.000 0.236 141 Q C -0.560 175.457 176.000 0.027 0.000 0.842 141 Q CA -0.326 55.489 55.803 0.019 0.000 0.945 141 Q CB 0.524 29.261 28.738 -0.002 0.000 1.122 141 Q HN 0.656 nan 8.270 nan 0.000 0.506 142 Y N 1.426 121.674 120.300 -0.085 0.000 2.425 142 Y HA 0.225 4.775 4.550 -0.000 0.000 0.331 142 Y C -0.389 175.507 175.900 -0.008 0.000 1.157 142 Y CA 0.234 58.282 58.100 -0.087 0.000 1.372 142 Y CB 1.007 39.359 38.460 -0.181 0.000 1.253 142 Y HN -0.201 nan 8.280 nan 0.000 0.536 143 S N 3.957 119.213 115.700 -0.739 0.000 2.536 143 S HA 0.257 4.727 4.470 -0.000 0.000 0.287 143 S C 0.491 174.531 174.600 -0.934 0.000 1.101 143 S CA -0.685 57.145 58.200 -0.615 0.000 0.950 143 S CB 1.534 64.567 63.200 -0.278 0.000 1.056 143 S HN 0.932 nan 8.310 nan 0.000 0.481 144 E N 2.156 122.056 120.200 -0.499 0.000 2.118 144 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 144 E C 1.051 177.542 176.600 -0.182 0.000 0.992 144 E CA 1.136 57.394 56.400 -0.237 0.000 0.804 144 E CB 0.104 29.792 29.700 -0.020 0.000 0.741 144 E HN 0.542 nan 8.360 nan 0.000 0.458 145 K N -0.088 120.212 120.400 -0.167 0.000 2.487 145 K HA 0.070 4.390 4.320 -0.000 0.000 0.192 145 K C 0.387 176.916 176.600 -0.120 0.000 1.027 145 K CA 0.010 56.230 56.287 -0.110 0.000 1.054 145 K CB 0.092 32.543 32.500 -0.081 0.000 0.824 145 K HN 0.194 nan 8.250 nan 0.000 0.510 146 M N 1.896 121.390 119.600 -0.177 0.000 2.252 146 M HA -0.051 4.429 4.480 -0.000 0.000 0.329 146 M C 0.946 177.191 176.300 -0.091 0.000 1.101 146 M CA 0.523 55.738 55.300 -0.142 0.000 1.117 146 M CB 0.347 32.837 32.600 -0.185 0.000 1.563 146 M HN 0.111 nan 8.290 nan 0.000 0.445 147 T N -0.858 113.656 114.554 -0.067 0.000 2.847 147 T HA 0.254 4.604 4.350 -0.000 0.000 0.279 147 T C 1.081 175.756 174.700 -0.040 0.000 0.984 147 T CA -1.142 60.930 62.100 -0.047 0.000 0.988 147 T CB 0.921 69.766 68.868 -0.038 0.000 1.040 147 T HN 0.428 nan 8.240 nan 0.000 0.528 148 V N 1.427 121.323 119.914 -0.030 0.000 2.469 148 V HA -0.141 3.979 4.120 -0.000 0.000 0.251 148 V C 2.263 178.341 176.094 -0.028 0.000 1.064 148 V CA 2.222 64.507 62.300 -0.026 0.000 1.066 148 V CB -1.042 30.768 31.823 -0.021 0.000 0.667 148 V HN 0.878 nan 8.190 nan 0.000 0.461 149 D N -0.303 120.080 120.400 -0.028 0.000 2.123 149 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 149 D C 2.225 178.506 176.300 -0.031 0.000 0.976 149 D CA 1.122 55.105 54.000 -0.028 0.000 0.831 149 D CB -0.147 40.638 40.800 -0.025 0.000 0.974 149 D HN 0.521 nan 8.370 nan 0.000 0.469 150 E N 0.242 120.420 120.200 -0.037 0.000 2.077 150 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 150 E C 2.274 178.848 176.600 -0.042 0.000 0.989 150 E CA 1.035 57.409 56.400 -0.043 0.000 0.800 150 E CB -0.243 29.424 29.700 -0.056 0.000 0.746 150 E HN 0.323 nan 8.360 nan 0.000 0.452 151 G N 0.941 109.718 108.800 -0.039 0.000 2.421 151 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 151 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 151 G C 1.755 176.643 174.900 -0.021 0.000 1.171 151 G CA 0.747 45.834 45.100 -0.023 0.000 0.775 151 G HN 0.121 nan 8.290 nan 0.000 0.543 152 V N 1.385 121.283 119.914 -0.026 0.000 2.287 152 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 152 V C 2.605 178.682 176.094 -0.029 0.000 1.053 152 V CA 2.254 64.536 62.300 -0.030 0.000 1.027 152 V CB -0.410 31.393 31.823 -0.033 0.000 0.646 152 V HN 0.283 nan 8.190 nan 0.000 0.447 153 D N -0.310 120.073 120.400 -0.029 0.000 2.117 153 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 153 D C 1.975 178.258 176.300 -0.028 0.000 0.987 153 D CA 1.185 55.169 54.000 -0.027 0.000 0.829 153 D CB -0.306 40.477 40.800 -0.027 0.000 0.961 153 D HN 0.352 nan 8.370 nan 0.000 0.460 154 L N 1.053 122.258 121.223 -0.029 0.000 1.989 154 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 154 L C 2.445 179.293 176.870 -0.037 0.000 1.071 154 L CA 1.561 56.383 54.840 -0.030 0.000 0.749 154 L CB -0.712 41.333 42.059 -0.023 0.000 0.890 154 L HN 0.065 nan 8.230 nan 0.000 0.431 155 V N -2.583 117.310 119.914 -0.036 0.000 2.427 155 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 155 V C 2.439 178.511 176.094 -0.036 0.000 1.051 155 V CA 1.844 64.118 62.300 -0.044 0.000 1.048 155 V CB -1.004 30.795 31.823 -0.041 0.000 0.666 155 V HN 0.450 nan 8.190 nan 0.000 0.456 156 I N 0.281 120.832 120.570 -0.032 0.000 2.208 156 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 156 I C 3.110 179.211 176.117 -0.025 0.000 1.097 156 I CA 2.048 63.332 61.300 -0.028 0.000 1.363 156 I CB -0.400 37.584 38.000 -0.026 0.000 1.051 156 I HN 0.232 nan 8.210 nan 0.000 0.413 157 R N 0.608 121.092 120.500 -0.026 0.000 2.073 157 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 157 R C 2.483 178.771 176.300 -0.020 0.000 1.134 157 R CA 1.448 57.535 56.100 -0.022 0.000 0.952 157 R CB -0.554 29.733 30.300 -0.021 0.000 0.850 157 R HN 0.366 nan 8.270 nan 0.000 0.433 158 A N 1.621 124.425 122.820 -0.027 0.000 1.865 158 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 158 A C 2.191 179.772 177.584 -0.004 0.000 1.191 158 A CA 1.427 53.451 52.037 -0.022 0.000 0.623 158 A CB -0.613 18.352 19.000 -0.059 0.000 0.826 158 A HN 0.195 nan 8.150 nan 0.000 0.444 159 I N -0.120 120.442 120.570 -0.014 0.000 2.361 159 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 159 I C 2.544 178.653 176.117 -0.013 0.000 1.133 159 I CA 1.373 62.670 61.300 -0.005 0.000 1.413 159 I CB -0.291 37.703 38.000 -0.011 0.000 1.073 159 I HN 0.240 nan 8.210 nan 0.000 0.424 160 S N 0.839 116.526 115.700 -0.021 0.000 2.383 160 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 160 S C 2.280 176.852 174.600 -0.047 0.000 1.026 160 S CA 1.203 59.385 58.200 -0.031 0.000 0.981 160 S CB -0.262 62.921 63.200 -0.027 0.000 0.818 160 S HN 0.539 nan 8.310 nan 0.000 0.472 161 A N 1.864 124.661 122.820 -0.037 0.000 1.877 161 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 161 A C 2.397 179.902 177.584 -0.132 0.000 1.186 161 A CA 1.714 53.717 52.037 -0.057 0.000 0.620 161 A CB -1.233 17.767 19.000 0.001 0.000 0.822 161 A HN 0.509 nan 8.150 nan 0.000 0.443 162 A N -0.162 122.631 122.820 -0.045 0.000 1.917 162 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 162 A C 2.115 179.607 177.584 -0.153 0.000 1.182 162 A CA 2.083 54.092 52.037 -0.047 0.000 0.633 162 A CB -0.501 18.568 19.000 0.115 0.000 0.819 162 A HN 0.560 nan 8.150 nan 0.000 0.448 163 K N -0.802 119.543 120.400 -0.090 0.000 2.097 163 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 163 K C 2.169 178.694 176.600 -0.125 0.000 1.049 163 K CA 1.271 57.511 56.287 -0.079 0.000 0.933 163 K CB -0.101 32.372 32.500 -0.045 0.000 0.717 163 K HN 0.418 nan 8.250 nan 0.000 0.442 164 Q N 0.032 119.737 119.800 -0.159 0.000 2.364 164 Q HA -0.058 4.282 4.340 -0.000 0.000 0.207 164 Q C 1.245 177.106 176.000 -0.232 0.000 0.970 164 Q CA 1.042 56.749 55.803 -0.160 0.000 0.888 164 Q CB 0.399 29.056 28.738 -0.135 0.000 0.951 164 Q HN 0.211 nan 8.270 nan 0.000 0.469 165 R N -0.412 119.839 120.500 -0.414 0.000 2.531 165 R HA 0.148 4.488 4.340 -0.000 0.000 0.316 165 R C -0.432 175.609 176.300 -0.432 0.000 0.955 165 R CA -0.017 55.760 56.100 -0.540 0.000 1.120 165 R CB 0.830 30.512 30.300 -1.030 0.000 1.361 165 R HN 0.019 nan 8.270 nan 0.000 0.534 166 D N 0.646 120.878 120.400 -0.280 0.000 2.440 166 D HA 0.079 4.719 4.640 -0.000 0.000 0.239 166 D C 0.912 177.209 176.300 -0.005 0.000 1.084 166 D CA -0.195 53.797 54.000 -0.012 0.000 0.843 166 D CB 1.571 42.445 40.800 0.123 0.000 1.097 166 D HN -0.033 nan 8.370 nan 0.000 0.531 167 S N 2.377 118.090 115.700 0.022 0.000 2.522 167 S HA -0.004 4.466 4.470 -0.000 0.000 0.227 167 S C 1.662 176.285 174.600 0.038 0.000 0.986 167 S CA 0.495 58.707 58.200 0.020 0.000 0.929 167 S CB 0.055 63.269 63.200 0.024 0.000 0.769 167 S HN 0.398 nan 8.310 nan 0.000 0.529 168 A N 0.627 123.479 122.820 0.055 0.000 2.238 168 A HA 0.476 4.796 4.320 -0.000 0.000 0.208 168 A C 0.937 178.554 177.584 0.055 0.000 1.177 168 A CA -0.114 51.959 52.037 0.060 0.000 0.804 168 A CB -0.086 18.956 19.000 0.071 0.000 0.823 168 A HN 0.426 nan 8.150 nan 0.000 0.482 169 S N -1.025 114.702 115.700 0.045 0.000 2.503 169 S HA 0.738 5.208 4.470 -0.000 0.000 0.301 169 S C 0.054 174.665 174.600 0.018 0.000 1.087 169 S CA 0.027 58.249 58.200 0.037 0.000 1.042 169 S CB 1.775 65.000 63.200 0.042 0.000 1.043 169 S HN 1.000 nan 8.310 nan 0.000 0.489 170 G N 0.076 108.886 108.800 0.018 0.000 2.356 170 G HA2 0.633 4.593 3.960 -0.000 0.000 0.294 170 G HA3 0.633 4.593 3.960 -0.000 0.000 0.294 170 G C -0.370 174.537 174.900 0.012 0.000 1.423 170 G CA 0.317 45.423 45.100 0.010 0.000 0.806 170 G HN 1.403 nan 8.290 nan 0.000 0.527 171 G N -1.128 107.676 108.800 0.007 0.000 2.610 171 G HA2 0.356 4.316 3.960 -0.000 0.000 0.304 171 G HA3 0.356 4.316 3.960 -0.000 0.000 0.304 171 G C 0.005 174.905 174.900 -0.001 0.000 1.309 171 G CA 0.379 45.483 45.100 0.007 0.000 0.906 171 G HN 2.001 nan 8.290 nan 0.000 0.521 172 M N 0.208 119.806 119.600 -0.003 0.000 2.248 172 M HA 0.576 5.056 4.480 -0.000 0.000 0.337 172 M C 0.654 176.945 176.300 -0.015 0.000 1.121 172 M CA -0.168 55.126 55.300 -0.010 0.000 1.155 172 M CB 0.087 32.681 32.600 -0.011 0.000 1.514 172 M HN 0.439 nan 8.290 nan 0.000 0.452 173 I N 3.945 124.504 120.570 -0.018 0.000 2.395 173 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 173 I C -0.464 175.635 176.117 -0.029 0.000 1.023 173 I CA -0.398 60.888 61.300 -0.022 0.000 1.350 173 I CB 0.698 38.684 38.000 -0.022 0.000 1.409 173 I HN 0.561 nan 8.210 nan 0.000 0.507 174 D N 5.480 125.859 120.400 -0.036 0.000 2.192 174 D HA 0.556 5.196 4.640 -0.000 0.000 0.246 174 D C -0.689 175.582 176.300 -0.048 0.000 1.042 174 D CA -0.105 53.868 54.000 -0.045 0.000 0.847 174 D CB 2.251 43.015 40.800 -0.060 0.000 1.186 174 D HN 0.042 nan 8.370 nan 0.000 0.461 175 V N 0.682 120.562 119.914 -0.057 0.000 2.789 175 V HA 0.876 4.995 4.120 -0.000 0.000 0.311 175 V C -0.388 175.636 176.094 -0.117 0.000 1.073 175 V CA -0.907 61.349 62.300 -0.074 0.000 0.921 175 V CB 1.832 33.617 31.823 -0.063 0.000 1.009 175 V HN 0.696 nan 8.190 nan 0.000 0.426 176 A N 3.164 125.877 122.820 -0.177 0.000 2.435 176 A HA 0.941 5.261 4.320 -0.000 0.000 0.304 176 A C -1.263 176.146 177.584 -0.292 0.000 1.064 176 A CA -0.632 51.191 52.037 -0.356 0.000 0.727 176 A CB 2.085 20.661 19.000 -0.706 0.000 1.284 176 A HN 0.761 nan 8.150 nan 0.000 0.415 177 V N 2.713 122.452 119.914 -0.291 0.000 2.483 177 V HA 0.431 4.551 4.120 -0.000 0.000 0.297 177 V C -0.672 175.331 176.094 -0.151 0.000 1.027 177 V CA -0.107 62.095 62.300 -0.163 0.000 0.855 177 V CB 1.287 33.053 31.823 -0.095 0.000 0.995 177 V HN 0.710 nan 8.190 nan 0.000 0.424 178 I N 5.051 125.579 120.570 -0.070 0.000 2.354 178 I HA 0.588 4.758 4.170 -0.000 0.000 0.286 178 I C 0.251 176.418 176.117 0.082 0.000 1.007 178 I CA -0.102 61.221 61.300 0.039 0.000 1.167 178 I CB 1.881 39.949 38.000 0.114 0.000 1.320 178 I HN 0.768 nan 8.210 nan 0.000 0.458 179 T N 1.248 115.874 114.554 0.120 0.000 2.906 179 T HA 0.458 4.807 4.350 -0.000 0.000 0.295 179 T C 0.614 175.395 174.700 0.135 0.000 1.075 179 T CA -0.844 61.309 62.100 0.089 0.000 1.005 179 T CB 2.526 71.424 68.868 0.051 0.000 1.136 179 T HN 0.480 nan 8.240 nan 0.000 0.498 180 R N 1.040 121.555 120.500 0.025 0.000 2.073 180 R HA 0.022 4.362 4.340 -0.000 0.000 0.234 180 R C 2.342 178.692 176.300 0.082 0.000 1.134 180 R CA 1.916 57.985 56.100 -0.052 0.000 0.952 180 R CB -0.532 29.704 30.300 -0.107 0.000 0.850 180 R HN 0.784 nan 8.270 nan 0.000 0.433 181 K N -0.213 120.226 120.400 0.065 0.000 1.987 181 K HA -0.161 4.159 4.320 -0.000 0.000 0.216 181 K C 0.429 177.096 176.600 0.112 0.000 1.051 181 K CA 2.149 58.480 56.287 0.073 0.000 0.942 181 K CB -0.097 32.429 32.500 0.044 0.000 0.722 181 K HN 0.232 nan 8.250 nan 0.000 0.444 182 D N -0.488 119.980 120.400 0.113 0.000 2.395 182 D HA 0.141 4.781 4.640 -0.000 0.000 0.213 182 D C 0.804 177.181 176.300 0.128 0.000 1.110 182 D CA 0.696 54.757 54.000 0.101 0.000 0.835 182 D CB 0.778 41.614 40.800 0.059 0.000 0.965 182 D HN 0.513 nan 8.370 nan 0.000 0.505 183 G N 1.595 110.537 108.800 0.236 0.000 2.601 183 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.261 183 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.261 183 G C -0.405 174.603 174.900 0.180 0.000 1.289 183 G CA -0.408 44.823 45.100 0.218 0.000 0.920 183 G HN 0.319 nan 8.290 nan 0.000 0.571 184 Y N 0.609 120.908 120.300 -0.002 0.000 2.531 184 Y HA 0.490 5.040 4.550 -0.000 0.000 0.347 184 Y C 0.398 176.298 175.900 -0.000 0.000 1.024 184 Y CA -0.235 57.872 58.100 0.011 0.000 1.306 184 Y CB 0.530 38.982 38.460 -0.013 0.000 1.149 184 Y HN 0.498 nan 8.280 nan 0.000 0.527 185 V N 7.236 127.095 119.914 -0.093 0.000 2.407 185 V HA 0.207 4.327 4.120 -0.000 0.000 0.291 185 V C -0.354 175.646 176.094 -0.156 0.000 1.018 185 V CA -1.042 61.237 62.300 -0.035 0.000 0.842 185 V CB 1.489 33.298 31.823 -0.022 0.000 0.996 185 V HN 0.628 nan 8.190 nan 0.000 0.426 186 Q N 4.644 124.426 119.800 -0.031 0.000 2.344 186 Q HA 0.372 4.712 4.340 -0.000 0.000 0.253 186 Q C -0.425 175.553 176.000 -0.038 0.000 1.050 186 Q CA -0.321 55.454 55.803 -0.046 0.000 0.912 186 Q CB 0.771 29.564 28.738 0.092 0.000 1.258 186 Q HN 0.645 nan 8.270 nan 0.000 0.443 187 L N 6.028 127.212 121.223 -0.065 0.000 2.543 187 L HA 0.033 4.373 4.340 -0.000 0.000 0.285 187 L C -1.907 174.947 176.870 -0.027 0.000 1.236 187 L CA -1.271 53.543 54.840 -0.043 0.000 0.871 187 L CB -0.343 41.687 42.059 -0.048 0.000 1.121 187 L HN 0.414 nan 8.230 nan 0.000 0.501 188 P HA 0.126 nan 4.420 nan 0.000 0.275 188 P C 0.538 177.828 177.300 -0.016 0.000 1.228 188 P CA -0.393 62.700 63.100 -0.013 0.000 0.786 188 P CB 0.703 32.398 31.700 -0.009 0.000 0.927 189 T N 1.034 115.580 114.554 -0.014 0.000 2.684 189 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 189 T C 1.188 175.880 174.700 -0.013 0.000 1.036 189 T CA 2.341 64.432 62.100 -0.015 0.000 1.148 189 T CB -1.047 67.814 68.868 -0.012 0.000 0.863 189 T HN 0.690 nan 8.240 nan 0.000 0.436 190 D N 0.702 121.096 120.400 -0.011 0.000 2.218 190 D HA -0.164 4.476 4.640 -0.000 0.000 0.204 190 D C 2.041 178.334 176.300 -0.012 0.000 0.976 190 D CA 0.947 54.941 54.000 -0.010 0.000 0.853 190 D CB -0.381 40.414 40.800 -0.008 0.000 0.939 190 D HN 0.441 nan 8.370 nan 0.000 0.481 191 Q N 0.044 119.836 119.800 -0.013 0.000 2.083 191 Q HA -0.086 4.253 4.340 -0.000 0.000 0.198 191 Q C 2.178 178.168 176.000 -0.018 0.000 0.969 191 Q CA 0.942 56.736 55.803 -0.015 0.000 0.838 191 Q CB -0.041 28.688 28.738 -0.016 0.000 0.900 191 Q HN 0.437 nan 8.270 nan 0.000 0.436 192 I N 0.774 121.332 120.570 -0.020 0.000 2.179 192 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 192 I C 2.167 178.273 176.117 -0.018 0.000 1.088 192 I CA 1.408 62.695 61.300 -0.021 0.000 1.357 192 I CB -0.220 37.765 38.000 -0.024 0.000 1.051 192 I HN 0.271 nan 8.210 nan 0.000 0.409 193 E N 0.183 120.374 120.200 -0.016 0.000 2.085 193 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 193 E C 2.275 178.867 176.600 -0.013 0.000 0.994 193 E CA 1.696 58.087 56.400 -0.014 0.000 0.801 193 E CB -0.137 29.556 29.700 -0.011 0.000 0.743 193 E HN 0.383 nan 8.360 nan 0.000 0.453 194 S N 0.604 116.296 115.700 -0.013 0.000 2.359 194 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 194 S C 1.934 176.526 174.600 -0.014 0.000 1.035 194 S CA 1.393 59.585 58.200 -0.012 0.000 1.018 194 S CB -0.084 63.108 63.200 -0.012 0.000 0.876 194 S HN 0.155 nan 8.310 nan 0.000 0.448 195 R N 0.137 120.627 120.500 -0.016 0.000 2.096 195 R HA 0.076 4.416 4.340 -0.000 0.000 0.235 195 R C 2.361 178.651 176.300 -0.017 0.000 1.127 195 R CA 1.638 57.727 56.100 -0.017 0.000 0.968 195 R CB -0.494 29.794 30.300 -0.020 0.000 0.861 195 R HN 0.483 nan 8.270 nan 0.000 0.440 196 I N 0.291 120.851 120.570 -0.017 0.000 2.179 196 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 196 I C 2.792 178.900 176.117 -0.015 0.000 1.088 196 I CA 1.292 62.582 61.300 -0.017 0.000 1.357 196 I CB -0.237 37.753 38.000 -0.016 0.000 1.051 196 I HN 0.163 nan 8.210 nan 0.000 0.409 197 R N 1.221 121.713 120.500 -0.013 0.000 2.070 197 R HA -0.229 4.111 4.340 -0.000 0.000 0.233 197 R C 2.469 178.762 176.300 -0.012 0.000 1.137 197 R CA 1.704 57.796 56.100 -0.012 0.000 0.945 197 R CB -0.255 30.039 30.300 -0.011 0.000 0.845 197 R HN 0.145 nan 8.270 nan 0.000 0.430 198 K N 0.924 121.316 120.400 -0.012 0.000 2.152 198 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 198 K C 1.824 178.416 176.600 -0.013 0.000 1.048 198 K CA 1.442 57.721 56.287 -0.012 0.000 0.933 198 K CB -0.127 32.366 32.500 -0.013 0.000 0.721 198 K HN 0.295 nan 8.250 nan 0.000 0.447 199 L N -0.166 121.048 121.223 -0.014 0.000 2.554 199 L HA 0.086 4.426 4.340 -0.000 0.000 0.226 199 L C 1.020 177.882 176.870 -0.014 0.000 1.137 199 L CA 0.565 55.396 54.840 -0.015 0.000 0.863 199 L CB 0.015 42.064 42.059 -0.017 0.000 0.985 199 L HN 0.485 nan 8.230 nan 0.000 0.451 200 G N 0.184 108.977 108.800 -0.013 0.000 2.204 200 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 200 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 200 G C 0.044 174.936 174.900 -0.014 0.000 1.062 200 G CA 0.071 45.164 45.100 -0.012 0.000 0.798 200 G HN 0.210 nan 8.290 nan 0.000 0.496 201 L N -1.297 119.917 121.223 -0.015 0.000 2.902 201 L HA 0.831 5.171 4.340 -0.000 0.000 0.229 201 L C 1.365 178.225 176.870 -0.017 0.000 1.324 201 L CA -1.362 53.467 54.840 -0.017 0.000 1.230 201 L CB 0.595 42.643 42.059 -0.019 0.000 2.134 201 L HN 0.180 nan 8.230 nan 0.000 0.567 202 I N -1.732 118.827 120.570 -0.019 0.000 3.567 202 I HA 0.327 4.497 4.170 -0.000 0.000 0.302 202 I C -0.282 175.824 176.117 -0.017 0.000 1.158 202 I CA -1.120 60.169 61.300 -0.018 0.000 1.027 202 I CB 1.515 39.504 38.000 -0.019 0.000 1.363 202 I HN 0.376 nan 8.210 nan 0.000 0.480 203 L N 0.000 121.214 121.223 -0.015 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502