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 3ipm_1_I 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 0.000 174.723 174.700 0.039 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.898 68.868 0.050 0.000 0.612 2 T N 3.628 118.203 114.554 0.035 0.000 2.761 2 T HA 0.631 4.981 4.350 0.000 0.000 0.296 2 T C 0.534 175.237 174.700 0.004 0.000 0.934 2 T CA 0.092 62.212 62.100 0.033 0.000 1.091 2 T CB 1.140 70.036 68.868 0.047 0.000 0.896 2 T HN 0.870 nan 8.240 nan 0.000 0.515 3 T N 0.034 114.584 114.554 -0.007 0.000 2.864 3 T HA 0.805 5.155 4.350 0.000 0.000 0.299 3 T C -0.993 173.674 174.700 -0.055 0.000 1.166 3 T CA -0.799 61.284 62.100 -0.029 0.000 1.007 3 T CB 1.964 70.819 68.868 -0.023 0.000 1.219 3 T HN 0.529 nan 8.240 nan 0.000 0.506 4 V N -0.555 119.320 119.914 -0.066 0.000 3.204 4 V HA 0.894 5.014 4.120 0.000 0.000 0.298 4 V C -1.056 174.997 176.094 -0.068 0.000 1.328 4 V CA 0.099 62.337 62.300 -0.103 0.000 1.035 4 V CB 2.091 33.827 31.823 -0.144 0.000 1.095 4 V HN 1.675 nan 8.190 nan 0.000 0.442 5 G N 4.713 113.471 108.800 -0.070 0.000 2.575 5 G HA2 0.605 4.565 3.960 0.000 0.000 0.279 5 G HA3 0.605 4.565 3.960 0.000 0.000 0.279 5 G C -1.075 173.802 174.900 -0.038 0.000 1.460 5 G CA -0.180 44.900 45.100 -0.033 0.000 1.214 5 G HN 1.279 nan 8.290 nan 0.000 0.582 6 I N 0.464 121.009 120.570 -0.042 0.000 2.525 6 I HA 0.841 5.011 4.170 0.000 0.000 0.301 6 I C 0.379 176.476 176.117 -0.033 0.000 0.992 6 I CA -0.807 60.445 61.300 -0.080 0.000 1.162 6 I CB 2.202 40.156 38.000 -0.076 0.000 1.332 6 I HN 0.376 nan 8.210 nan 0.000 0.458 7 T N 3.430 117.957 114.554 -0.045 0.000 2.923 7 T HA 0.726 5.076 4.350 0.000 0.000 0.281 7 T C -0.268 174.479 174.700 0.078 0.000 0.995 7 T CA -0.651 61.453 62.100 0.006 0.000 0.985 7 T CB 1.996 70.855 68.868 -0.016 0.000 1.114 7 T HN 0.590 nan 8.240 nan 0.000 0.548 8 L N -1.110 120.136 121.223 0.038 0.000 2.780 8 L HA 0.466 4.807 4.340 0.000 0.000 0.265 8 L C -1.197 175.666 176.870 -0.011 0.000 1.003 8 L CA -0.746 54.114 54.840 0.033 0.000 1.056 8 L CB 1.507 43.584 42.059 0.030 0.000 1.605 8 L HN 0.769 nan 8.230 nan 0.000 0.354 9 K N 1.511 121.897 120.400 -0.022 0.000 2.284 9 K HA 0.199 4.519 4.320 0.000 0.000 0.287 9 K C -0.673 175.905 176.600 -0.036 0.000 1.081 9 K CA -0.190 56.076 56.287 -0.034 0.000 0.910 9 K CB 0.249 32.728 32.500 -0.035 0.000 1.088 9 K HN 0.421 nan 8.250 nan 0.000 0.478 10 D N 0.835 121.206 120.400 -0.049 0.000 2.911 10 D HA -0.219 4.421 4.640 0.000 0.000 0.227 10 D C -0.754 175.520 176.300 -0.043 0.000 1.164 10 D CA 1.390 55.358 54.000 -0.053 0.000 0.782 10 D CB -0.441 40.332 40.800 -0.045 0.000 1.094 10 D HN 0.696 nan 8.370 nan 0.000 0.425 11 A N -1.074 121.724 122.820 -0.036 0.000 2.612 11 A HA 0.705 5.025 4.320 0.000 0.000 0.293 11 A C -1.026 176.549 177.584 -0.016 0.000 1.075 11 A CA -0.488 51.535 52.037 -0.022 0.000 0.680 11 A CB 2.250 21.241 19.000 -0.016 0.000 1.279 11 A HN 0.106 nan 8.150 nan 0.000 0.411 12 V N 1.708 121.615 119.914 -0.012 0.000 2.777 12 V HA 0.494 4.614 4.120 0.000 0.000 0.306 12 V C -0.773 175.305 176.094 -0.027 0.000 1.112 12 V CA -0.196 62.100 62.300 -0.006 0.000 0.917 12 V CB 1.742 33.574 31.823 0.015 0.000 1.018 12 V HN 0.782 nan 8.190 nan 0.000 0.426 13 I N 4.442 124.998 120.570 -0.024 0.000 2.648 13 I HA 0.663 4.833 4.170 0.000 0.000 0.304 13 I C -0.502 175.589 176.117 -0.043 0.000 1.009 13 I CA -0.680 60.593 61.300 -0.045 0.000 1.114 13 I CB 2.082 40.068 38.000 -0.024 0.000 1.293 13 I HN 0.451 nan 8.210 nan 0.000 0.449 14 M N 4.581 124.142 119.600 -0.064 0.000 2.206 14 M HA 0.565 5.045 4.480 0.000 0.000 0.272 14 M C -1.252 175.014 176.300 -0.056 0.000 1.012 14 M CA -0.248 55.023 55.300 -0.048 0.000 0.986 14 M CB 2.349 34.932 32.600 -0.028 0.000 1.740 14 M HN 0.678 nan 8.290 nan 0.000 0.472 15 A N 1.997 124.789 122.820 -0.047 0.000 2.371 15 A HA 0.961 5.281 4.320 0.000 0.000 0.311 15 A C -0.216 177.340 177.584 -0.046 0.000 1.068 15 A CA -0.518 51.492 52.037 -0.046 0.000 0.744 15 A CB 1.351 20.329 19.000 -0.037 0.000 1.239 15 A HN 0.788 nan 8.150 nan 0.000 0.435 16 T N -0.601 113.923 114.554 -0.050 0.000 2.718 16 T HA 0.859 5.209 4.350 0.000 0.000 0.267 16 T C -0.148 174.531 174.700 -0.036 0.000 0.957 16 T CA -0.058 62.012 62.100 -0.048 0.000 1.025 16 T CB 1.220 70.041 68.868 -0.077 0.000 1.355 16 T HN 0.910 nan 8.240 nan 0.000 0.572 17 E N -0.491 119.691 120.200 -0.029 0.000 2.446 17 E HA 0.623 4.973 4.350 0.000 0.000 0.267 17 E C -0.895 175.696 176.600 -0.014 0.000 0.955 17 E CA -1.236 55.154 56.400 -0.017 0.000 0.842 17 E CB 0.942 30.637 29.700 -0.008 0.000 1.504 17 E HN 0.896 nan 8.360 nan 0.000 0.438 18 R N 0.300 120.799 120.500 -0.000 0.000 2.754 18 R HA 0.467 4.807 4.340 0.000 0.000 0.255 18 R C -1.020 175.301 176.300 0.035 0.000 1.723 18 R CA -0.687 55.421 56.100 0.015 0.000 1.596 18 R CB 0.639 30.947 30.300 0.013 0.000 1.424 18 R HN 0.537 nan 8.270 nan 0.000 0.662 19 R N 1.810 122.332 120.500 0.037 0.000 2.621 19 R HA 0.484 4.824 4.340 0.000 0.000 0.292 19 R C -1.398 174.934 176.300 0.053 0.000 0.969 19 R CA -0.679 55.445 56.100 0.040 0.000 0.887 19 R CB 2.353 32.663 30.300 0.015 0.000 1.180 19 R HN 0.238 nan 8.270 nan 0.000 0.450 20 V N 3.588 123.539 119.914 0.062 0.000 2.357 20 V HA 0.379 4.499 4.120 0.000 0.000 0.284 20 V C 0.064 176.168 176.094 0.018 0.000 1.018 20 V CA -0.665 61.671 62.300 0.060 0.000 0.841 20 V CB 1.325 33.213 31.823 0.108 0.000 0.991 20 V HN 0.858 nan 8.190 nan 0.000 0.437 21 T N 4.812 119.387 114.554 0.036 0.000 2.910 21 T HA 0.733 5.083 4.350 0.000 0.000 0.279 21 T C -0.013 174.734 174.700 0.079 0.000 0.989 21 T CA -0.647 61.482 62.100 0.048 0.000 0.968 21 T CB 1.189 70.084 68.868 0.044 0.000 1.135 21 T HN 0.596 nan 8.240 nan 0.000 0.562 22 M N 1.390 121.059 119.600 0.114 0.000 4.626 22 M HA 0.159 4.639 4.480 0.000 0.000 0.540 22 M C -0.715 175.656 176.300 0.119 0.000 2.051 22 M CA -0.218 55.145 55.300 0.105 0.000 0.497 22 M CB 0.521 33.187 32.600 0.109 0.000 2.762 22 M HN 0.724 nan 8.290 nan 0.000 0.595 23 E N 0.310 120.561 120.200 0.084 0.000 2.880 23 E HA -0.182 4.168 4.350 0.000 0.000 0.305 23 E C 0.010 176.662 176.600 0.087 0.000 1.377 23 E CA 1.540 57.985 56.400 0.075 0.000 1.484 23 E CB -0.635 29.103 29.700 0.063 0.000 1.884 23 E HN 0.701 nan 8.360 nan 0.000 0.555 24 N N 0.631 119.390 118.700 0.098 0.000 2.362 24 N HA 0.179 4.919 4.740 0.000 0.000 0.211 24 N C -0.482 175.110 175.510 0.136 0.000 1.170 24 N CA 0.300 53.401 53.050 0.086 0.000 0.828 24 N CB -0.141 38.388 38.487 0.070 0.000 1.034 24 N HN 0.082 nan 8.380 nan 0.000 0.475 25 F N 0.567 120.508 119.950 -0.015 0.000 2.532 25 F HA 0.533 5.060 4.527 0.000 0.000 0.321 25 F C -0.828 174.952 175.800 -0.034 0.000 1.089 25 F CA -1.079 56.907 58.000 -0.024 0.000 0.926 25 F CB 1.533 40.516 39.000 -0.028 0.000 1.168 25 F HN -0.201 nan 8.300 nan 0.000 0.459 26 I N 7.493 127.644 120.570 -0.698 0.000 2.437 26 I HA 0.126 4.296 4.170 0.000 0.000 0.279 26 I C 0.598 176.393 176.117 -0.537 0.000 1.028 26 I CA -0.487 60.563 61.300 -0.416 0.000 1.142 26 I CB 1.668 39.493 38.000 -0.291 0.000 1.266 26 I HN 0.715 nan 8.210 nan 0.000 0.461 27 M N 3.793 123.268 119.600 -0.208 0.000 2.077 27 M HA -0.037 4.443 4.480 0.000 0.000 0.261 27 M C 0.469 176.515 176.300 -0.424 0.000 1.070 27 M CA 1.785 56.928 55.300 -0.261 0.000 1.125 27 M CB -0.474 31.861 32.600 -0.441 0.000 1.339 27 M HN 0.467 nan 8.290 nan 0.000 0.409 28 H N -0.539 118.544 119.070 0.021 0.000 2.667 28 H HA 0.320 4.876 4.556 0.000 0.000 0.353 28 H C -0.061 175.262 175.328 -0.010 0.000 1.072 28 H CA -0.392 55.662 56.048 0.010 0.000 1.214 28 H CB 1.047 30.831 29.762 0.036 0.000 1.600 28 H HN 0.051 nan 8.280 nan 0.000 0.527 29 K N 1.224 121.680 120.400 0.093 0.000 2.458 29 K HA 0.079 4.399 4.320 0.000 0.000 0.194 29 K C 0.166 176.795 176.600 0.049 0.000 1.024 29 K CA 0.164 56.473 56.287 0.036 0.000 1.108 29 K CB 0.516 33.020 32.500 0.005 0.000 0.846 29 K HN 0.343 nan 8.250 nan 0.000 0.518 30 N N 0.269 119.019 118.700 0.083 0.000 2.747 30 N HA 0.121 4.861 4.740 0.000 0.000 0.262 30 N C -1.309 174.239 175.510 0.063 0.000 1.261 30 N CA -0.031 53.053 53.050 0.057 0.000 0.809 30 N CB 1.506 40.013 38.487 0.033 0.000 1.450 30 N HN 0.150 nan 8.380 nan 0.000 0.560 31 G N 1.148 109.993 108.800 0.075 0.000 3.140 31 G HA2 0.555 4.515 3.960 0.000 0.000 0.271 31 G HA3 0.555 4.515 3.960 0.000 0.000 0.271 31 G C -1.059 173.889 174.900 0.080 0.000 1.370 31 G CA -0.264 44.888 45.100 0.085 0.000 1.014 31 G HN 0.256 nan 8.290 nan 0.000 0.541 32 K N -0.557 119.922 120.400 0.132 0.000 2.182 32 K HA 0.596 4.916 4.320 0.000 0.000 0.262 32 K C 0.327 176.931 176.600 0.007 0.000 0.957 32 K CA -0.415 55.948 56.287 0.125 0.000 0.842 32 K CB 1.679 34.429 32.500 0.417 0.000 1.099 32 K HN 0.371 nan 8.250 nan 0.000 0.438 33 K N 1.880 122.087 120.400 -0.321 0.000 2.562 33 K HA 0.186 4.506 4.320 0.000 0.000 0.218 33 K C -0.823 175.349 176.600 -0.713 0.000 1.374 33 K CA -0.192 55.864 56.287 -0.385 0.000 0.996 33 K CB 0.735 33.153 32.500 -0.137 0.000 1.127 33 K HN 0.288 nan 8.250 nan 0.000 0.603 34 L N 1.451 122.167 121.223 -0.846 0.000 2.343 34 L HA 0.532 4.872 4.340 0.000 0.000 0.278 34 L C -1.601 174.888 176.870 -0.636 0.000 0.996 34 L CA -0.483 54.013 54.840 -0.573 0.000 0.831 34 L CB 0.664 42.606 42.059 -0.195 0.000 1.232 34 L HN -0.160 nan 8.230 nan 0.000 0.413 35 F N 2.052 122.077 119.950 0.125 0.000 2.588 35 F HA 0.501 5.028 4.527 0.000 0.000 0.314 35 F C -0.068 175.752 175.800 0.033 0.000 1.069 35 F CA -0.718 57.320 58.000 0.063 0.000 0.931 35 F CB 1.624 40.638 39.000 0.022 0.000 1.260 35 F HN 0.436 nan 8.300 nan 0.000 0.465 36 Q N 3.043 122.794 119.800 -0.081 0.000 2.322 36 Q HA 0.384 4.724 4.340 0.000 0.000 0.256 36 Q C 0.458 176.378 176.000 -0.134 0.000 0.960 36 Q CA -0.194 55.311 55.803 -0.497 0.000 0.934 36 Q CB 0.939 28.872 28.738 -1.340 0.000 1.200 36 Q HN 0.916 nan 8.270 nan 0.000 0.435 37 I N 0.040 120.615 120.570 0.008 0.000 3.883 37 I HA 0.441 4.611 4.170 0.000 0.000 0.326 37 I C -0.425 175.695 176.117 0.005 0.000 1.283 37 I CA 0.049 61.364 61.300 0.025 0.000 1.161 37 I CB 0.510 38.557 38.000 0.077 0.000 1.012 37 I HN 0.440 nan 8.210 nan 0.000 0.421 38 D N -0.869 119.525 120.400 -0.011 0.000 2.783 38 D HA 0.117 4.757 4.640 0.000 0.000 0.253 38 D C 0.674 176.947 176.300 -0.045 0.000 1.206 38 D CA -0.035 53.958 54.000 -0.012 0.000 0.740 38 D CB 1.359 42.189 40.800 0.051 0.000 1.313 38 D HN -0.069 nan 8.370 nan 0.000 0.427 39 T N 0.639 115.110 114.554 -0.139 0.000 2.701 39 T HA -0.238 4.112 4.350 0.000 0.000 0.265 39 T C 0.733 175.185 174.700 -0.412 0.000 1.032 39 T CA 1.869 63.755 62.100 -0.358 0.000 1.158 39 T CB -0.396 68.125 68.868 -0.579 0.000 0.854 39 T HN 0.426 nan 8.240 nan 0.000 0.463 40 Y N 0.877 121.251 120.300 0.123 0.000 2.629 40 Y HA 0.426 4.976 4.550 0.000 0.000 0.282 40 Y C 0.130 176.129 175.900 0.165 0.000 0.994 40 Y CA -0.926 57.260 58.100 0.143 0.000 1.126 40 Y CB 0.239 38.764 38.460 0.107 0.000 1.187 40 Y HN 0.008 nan 8.280 nan 0.000 0.600 41 T N -0.902 113.830 114.554 0.298 0.000 2.932 41 T HA 0.756 5.106 4.350 0.000 0.000 0.318 41 T C 0.062 174.956 174.700 0.324 0.000 1.265 41 T CA -0.786 61.474 62.100 0.267 0.000 1.036 41 T CB 2.218 71.198 68.868 0.188 0.000 1.209 41 T HN 0.332 nan 8.240 nan 0.000 0.484 42 G N 0.722 109.708 108.800 0.310 0.000 2.798 42 G HA2 0.843 4.803 3.960 0.000 0.000 0.286 42 G HA3 0.843 4.803 3.960 0.000 0.000 0.286 42 G C -1.679 173.362 174.900 0.235 0.000 1.389 42 G CA -0.811 44.510 45.100 0.368 0.000 0.894 42 G HN 0.788 nan 8.290 nan 0.000 0.488 43 M N 0.779 120.513 119.600 0.224 0.000 2.426 43 M HA 0.460 4.940 4.480 0.000 0.000 0.289 43 M C -1.347 175.028 176.300 0.126 0.000 1.168 43 M CA -0.601 54.803 55.300 0.174 0.000 0.933 43 M CB 2.443 35.158 32.600 0.193 0.000 1.750 43 M HN 0.728 nan 8.290 nan 0.000 0.494 44 T N 2.392 116.997 114.554 0.084 0.000 2.842 44 T HA 0.593 4.943 4.350 0.000 0.000 0.308 44 T C -0.231 174.507 174.700 0.062 0.000 1.041 44 T CA -0.824 61.289 62.100 0.022 0.000 0.964 44 T CB 0.004 68.871 68.868 -0.001 0.000 0.972 44 T HN 0.530 nan 8.240 nan 0.000 0.460 45 I N 0.993 121.617 120.570 0.090 0.000 3.004 45 I HA 0.812 4.982 4.170 0.000 0.000 0.287 45 I C 0.193 176.360 176.117 0.083 0.000 1.144 45 I CA -1.076 60.303 61.300 0.132 0.000 1.353 45 I CB -0.009 38.132 38.000 0.234 0.000 1.417 45 I HN 1.012 nan 8.210 nan 0.000 0.602 46 A N 2.167 125.040 122.820 0.089 0.000 2.401 46 A HA 0.652 4.972 4.320 0.000 0.000 0.313 46 A C -0.128 177.500 177.584 0.074 0.000 1.013 46 A CA 0.026 52.105 52.037 0.070 0.000 1.034 46 A CB -0.017 19.016 19.000 0.054 0.000 1.324 46 A HN 2.182 nan 8.150 nan 0.000 0.366 47 G N 0.385 109.229 108.800 0.074 0.000 1.954 47 G HA2 0.424 4.384 3.960 0.000 0.000 0.169 47 G HA3 0.424 4.384 3.960 0.000 0.000 0.169 47 G C -0.909 174.034 174.900 0.072 0.000 1.013 47 G CA 0.053 45.194 45.100 0.070 0.000 1.258 47 G HN 2.084 nan 8.290 nan 0.000 0.442 48 L N 2.828 124.096 121.223 0.075 0.000 2.278 48 L HA 0.636 4.976 4.340 0.000 0.000 0.287 48 L C 1.797 178.716 176.870 0.082 0.000 1.072 48 L CA 0.251 55.132 54.840 0.068 0.000 0.819 48 L CB 1.007 43.097 42.059 0.053 0.000 1.176 48 L HN 0.712 nan 8.230 nan 0.000 0.435 49 V N 5.805 125.768 119.914 0.082 0.000 2.227 49 V HA -0.297 3.823 4.120 0.000 0.000 0.249 49 V C 2.270 178.415 176.094 0.086 0.000 1.046 49 V CA 2.319 64.677 62.300 0.096 0.000 1.015 49 V CB -2.001 29.880 31.823 0.097 0.000 0.648 49 V HN 1.009 nan 8.190 nan 0.000 0.460 50 G N 0.062 108.899 108.800 0.061 0.000 2.839 50 G HA2 -0.421 3.539 3.960 0.000 0.000 0.221 50 G HA3 -0.421 3.539 3.960 0.000 0.000 0.221 50 G C 1.031 175.960 174.900 0.049 0.000 1.271 50 G CA 1.842 46.967 45.100 0.042 0.000 0.789 50 G HN 0.598 nan 8.290 nan 0.000 0.659 51 D N 0.841 121.260 120.400 0.032 0.000 2.230 51 D HA -0.188 4.452 4.640 0.000 0.000 0.189 51 D C 2.793 179.191 176.300 0.164 0.000 1.006 51 D CA 2.410 56.453 54.000 0.071 0.000 0.853 51 D CB -0.769 40.078 40.800 0.079 0.000 0.959 51 D HN 0.424 nan 8.370 nan 0.000 0.449 52 A N 0.591 123.503 122.820 0.153 0.000 1.894 52 A HA -0.392 3.928 4.320 0.000 0.000 0.220 52 A C 2.098 179.764 177.584 0.137 0.000 1.237 52 A CA 2.816 54.948 52.037 0.158 0.000 0.660 52 A CB -1.043 18.054 19.000 0.162 0.000 0.835 52 A HN 0.412 nan 8.150 nan 0.000 0.461 53 Q N -0.668 119.195 119.800 0.106 0.000 2.061 53 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 53 Q C 2.151 178.172 176.000 0.035 0.000 0.984 53 Q CA 1.842 57.665 55.803 0.033 0.000 0.846 53 Q CB -0.691 28.060 28.738 0.021 0.000 0.902 53 Q HN 0.514 nan 8.270 nan 0.000 0.421 54 V N 1.684 121.647 119.914 0.081 0.000 2.380 54 V HA -0.273 3.847 4.120 0.000 0.000 0.251 54 V C 2.308 178.510 176.094 0.180 0.000 1.063 54 V CA 1.617 63.995 62.300 0.130 0.000 1.055 54 V CB -0.697 31.189 31.823 0.104 0.000 0.657 54 V HN 0.301 nan 8.190 nan 0.000 0.455 55 L N -0.586 120.720 121.223 0.138 0.000 1.976 55 L HA -0.152 4.188 4.340 0.000 0.000 0.209 55 L C 2.546 179.480 176.870 0.108 0.000 1.071 55 L CA 1.432 56.334 54.840 0.103 0.000 0.746 55 L CB -0.705 41.389 42.059 0.058 0.000 0.890 55 L HN 0.178 nan 8.230 nan 0.000 0.432 56 V N 0.050 120.003 119.914 0.064 0.000 2.250 56 V HA -0.404 3.716 4.120 0.000 0.000 0.253 56 V C 2.653 178.743 176.094 -0.007 0.000 1.065 56 V CA 2.157 64.460 62.300 0.005 0.000 1.039 56 V CB -0.772 30.950 31.823 -0.167 0.000 0.647 56 V HN 0.438 nan 8.190 nan 0.000 0.446 57 R N -1.677 118.822 120.500 -0.001 0.000 2.070 57 R HA -0.173 4.167 4.340 0.000 0.000 0.233 57 R C 2.323 178.654 176.300 0.052 0.000 1.137 57 R CA 1.977 58.078 56.100 0.002 0.000 0.945 57 R CB -0.581 29.725 30.300 0.010 0.000 0.845 57 R HN 0.501 nan 8.270 nan 0.000 0.430 58 Y N 0.441 120.733 120.300 -0.015 0.000 2.241 58 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 58 Y C 2.366 178.257 175.900 -0.016 0.000 1.166 58 Y CA 1.410 59.507 58.100 -0.005 0.000 1.203 58 Y CB 0.026 38.495 38.460 0.015 0.000 0.977 58 Y HN 0.043 nan 8.280 nan 0.000 0.529 59 M N -0.239 119.437 119.600 0.126 0.000 2.094 59 M HA -0.150 4.330 4.480 0.000 0.000 0.256 59 M C 2.085 178.398 176.300 0.022 0.000 1.096 59 M CA 1.469 56.805 55.300 0.061 0.000 1.133 59 M CB -1.202 31.430 32.600 0.054 0.000 1.284 59 M HN 0.020 nan 8.290 nan 0.000 0.424 60 K N 0.202 120.607 120.400 0.007 0.000 2.184 60 K HA -0.247 4.073 4.320 0.000 0.000 0.210 60 K C 1.899 178.485 176.600 -0.022 0.000 1.048 60 K CA 1.973 58.251 56.287 -0.016 0.000 0.931 60 K CB -0.478 31.994 32.500 -0.047 0.000 0.718 60 K HN 0.408 nan 8.250 nan 0.000 0.465 61 A N 1.040 123.840 122.820 -0.034 0.000 1.855 61 A HA -0.214 4.106 4.320 0.000 0.000 0.215 61 A C 2.081 179.648 177.584 -0.028 0.000 1.191 61 A CA 1.691 53.699 52.037 -0.049 0.000 0.613 61 A CB -0.436 18.507 19.000 -0.095 0.000 0.829 61 A HN 0.382 nan 8.150 nan 0.000 0.442 62 E N -0.526 119.663 120.200 -0.018 0.000 2.072 62 E HA -0.135 4.215 4.350 0.000 0.000 0.191 62 E C 1.900 178.525 176.600 0.041 0.000 0.985 62 E CA 0.875 57.277 56.400 0.004 0.000 0.801 62 E CB -0.084 29.617 29.700 0.003 0.000 0.750 62 E HN 0.395 nan 8.360 nan 0.000 0.452 63 L N 1.068 122.316 121.223 0.041 0.000 2.017 63 L HA -0.178 4.162 4.340 0.000 0.000 0.208 63 L C 2.469 179.400 176.870 0.102 0.000 1.073 63 L CA 1.905 56.794 54.840 0.083 0.000 0.745 63 L CB -1.418 40.677 42.059 0.059 0.000 0.894 63 L HN 0.346 nan 8.230 nan 0.000 0.432 64 E N 0.110 120.336 120.200 0.042 0.000 2.058 64 E HA -0.278 4.072 4.350 0.000 0.000 0.194 64 E C 2.304 178.919 176.600 0.025 0.000 0.997 64 E CA 1.345 57.755 56.400 0.016 0.000 0.801 64 E CB -0.053 29.639 29.700 -0.013 0.000 0.746 64 E HN 0.238 nan 8.360 nan 0.000 0.450 65 L N 0.587 121.831 121.223 0.034 0.000 1.963 65 L HA -0.262 4.078 4.340 0.000 0.000 0.220 65 L C 2.276 179.187 176.870 0.069 0.000 1.076 65 L CA 2.436 57.298 54.840 0.036 0.000 0.772 65 L CB -1.155 40.925 42.059 0.036 0.000 0.892 65 L HN 0.347 nan 8.230 nan 0.000 0.435 66 Y N 0.030 120.320 120.300 -0.016 0.000 2.014 66 Y HA -0.386 4.164 4.550 0.000 0.000 0.272 66 Y C 2.912 178.809 175.900 -0.005 0.000 1.164 66 Y CA 2.346 60.441 58.100 -0.009 0.000 1.114 66 Y CB -0.394 38.062 38.460 -0.005 0.000 0.961 66 Y HN 0.222 nan 8.280 nan 0.000 0.489 67 R N 0.791 121.244 120.500 -0.077 0.000 2.134 67 R HA -0.223 4.117 4.340 0.000 0.000 0.248 67 R C 2.106 178.314 176.300 -0.153 0.000 1.143 67 R CA 2.074 58.077 56.100 -0.163 0.000 0.957 67 R CB -1.080 29.203 30.300 -0.028 0.000 0.867 67 R HN 0.510 nan 8.270 nan 0.000 0.441 68 L N 1.182 122.353 121.223 -0.087 0.000 2.046 68 L HA -0.204 4.136 4.340 0.000 0.000 0.208 68 L C 2.505 179.325 176.870 -0.083 0.000 1.077 68 L CA 2.187 56.984 54.840 -0.071 0.000 0.747 68 L CB -0.977 41.056 42.059 -0.043 0.000 0.896 68 L HN 0.459 nan 8.230 nan 0.000 0.432 69 Q N -1.932 117.812 119.800 -0.094 0.000 2.339 69 Q HA -0.003 4.337 4.340 0.000 0.000 0.205 69 Q C 1.723 177.645 176.000 -0.130 0.000 0.925 69 Q CA 0.156 55.908 55.803 -0.084 0.000 0.898 69 Q CB 0.014 28.727 28.738 -0.042 0.000 1.013 69 Q HN 0.249 nan 8.270 nan 0.000 0.504 70 R N 0.810 121.155 120.500 -0.258 0.000 2.290 70 R HA 0.222 4.562 4.340 0.000 0.000 0.197 70 R C 0.202 176.342 176.300 -0.268 0.000 0.913 70 R CA 0.151 56.054 56.100 -0.329 0.000 1.040 70 R CB 0.141 30.011 30.300 -0.717 0.000 0.992 70 R HN 0.301 nan 8.270 nan 0.000 0.500 71 R N -0.108 120.259 120.500 -0.222 0.000 3.863 71 R HA -0.138 4.202 4.340 0.000 0.000 0.313 71 R C -0.436 175.796 176.300 -0.113 0.000 1.202 71 R CA 1.050 57.070 56.100 -0.133 0.000 0.852 71 R CB -2.155 28.096 30.300 -0.082 0.000 1.292 71 R HN 0.195 nan 8.270 nan 0.000 0.519 72 V N -3.345 116.460 119.914 -0.182 0.000 2.817 72 V HA 0.436 4.556 4.120 0.000 0.000 0.303 72 V C 0.050 176.127 176.094 -0.029 0.000 1.151 72 V CA -1.437 60.823 62.300 -0.066 0.000 0.929 72 V CB 2.084 33.891 31.823 -0.028 0.000 1.030 72 V HN 0.084 nan 8.190 nan 0.000 0.427 73 N N 2.622 121.396 118.700 0.124 0.000 2.267 73 N HA 0.302 5.042 4.740 0.000 0.000 0.226 73 N C -0.192 175.537 175.510 0.364 0.000 1.314 73 N CA 0.184 53.366 53.050 0.220 0.000 0.887 73 N CB 0.238 38.903 38.487 0.296 0.000 1.120 73 N HN 0.972 nan 8.380 nan 0.000 0.440 74 M N 1.131 120.956 119.600 0.375 0.000 2.264 74 M HA 0.391 4.871 4.480 0.000 0.000 0.352 74 M C -2.392 173.985 176.300 0.127 0.000 1.173 74 M CA -1.725 53.733 55.300 0.263 0.000 1.075 74 M CB 1.144 33.747 32.600 0.006 0.000 1.621 74 M HN 0.263 nan 8.290 nan 0.000 0.457 75 P HA -0.090 nan 4.420 nan 0.000 0.263 75 P C 0.621 177.925 177.300 0.007 0.000 1.175 75 P CA -0.073 63.061 63.100 0.055 0.000 0.761 75 P CB 0.264 31.969 31.700 0.008 0.000 0.794 76 I N 2.472 123.088 120.570 0.077 0.000 2.423 76 I HA -0.208 3.962 4.170 0.000 0.000 0.254 76 I C 1.942 177.910 176.117 -0.248 0.000 1.151 76 I CA 1.723 63.052 61.300 0.049 0.000 1.421 76 I CB -0.880 37.301 38.000 0.302 0.000 1.079 76 I HN 0.580 nan 8.210 nan 0.000 0.431 77 E N 0.880 120.888 120.200 -0.320 0.000 2.051 77 E HA -0.128 4.222 4.350 0.000 0.000 0.189 77 E C 2.313 178.629 176.600 -0.473 0.000 0.979 77 E CA 1.035 57.069 56.400 -0.609 0.000 0.803 77 E CB 0.098 29.636 29.700 -0.269 0.000 0.761 77 E HN 0.383 nan 8.360 nan 0.000 0.451 78 A N 0.616 123.276 122.820 -0.267 0.000 2.024 78 A HA -0.129 4.191 4.320 0.000 0.000 0.220 78 A C 2.302 179.748 177.584 -0.230 0.000 1.164 78 A CA 1.230 53.136 52.037 -0.219 0.000 0.643 78 A CB -0.472 18.418 19.000 -0.183 0.000 0.806 78 A HN 0.223 nan 8.150 nan 0.000 0.451 79 V N -0.487 119.289 119.914 -0.231 0.000 2.358 79 V HA -0.192 3.928 4.120 0.000 0.000 0.246 79 V C 3.006 178.966 176.094 -0.223 0.000 1.047 79 V CA 1.846 64.038 62.300 -0.180 0.000 1.035 79 V CB -1.077 30.682 31.823 -0.107 0.000 0.658 79 V HN 0.598 nan 8.190 nan 0.000 0.452 80 A N -0.545 122.039 122.820 -0.392 0.000 1.929 80 A HA -0.169 4.151 4.320 0.000 0.000 0.216 80 A C 2.381 179.794 177.584 -0.285 0.000 1.176 80 A CA 2.213 54.005 52.037 -0.408 0.000 0.628 80 A CB -0.807 17.643 19.000 -0.918 0.000 0.816 80 A HN 0.478 nan 8.150 nan 0.000 0.444 81 T N 0.215 114.590 114.554 -0.299 0.000 2.777 81 T HA -0.113 4.237 4.350 0.000 0.000 0.266 81 T C 1.845 176.461 174.700 -0.141 0.000 1.040 81 T CA 1.462 63.451 62.100 -0.184 0.000 1.141 81 T CB -0.349 68.419 68.868 -0.167 0.000 0.868 81 T HN 0.329 nan 8.240 nan 0.000 0.444 82 L N 1.230 122.364 121.223 -0.147 0.000 1.989 82 L HA 0.033 4.373 4.340 0.000 0.000 0.211 82 L C 2.190 178.998 176.870 -0.103 0.000 1.071 82 L CA 1.621 56.392 54.840 -0.114 0.000 0.749 82 L CB -1.089 40.904 42.059 -0.111 0.000 0.890 82 L HN 0.247 nan 8.230 nan 0.000 0.431 83 L N -1.028 120.129 121.223 -0.110 0.000 2.042 83 L HA -0.270 4.070 4.340 0.000 0.000 0.210 83 L C 2.740 179.539 176.870 -0.118 0.000 1.076 83 L CA 1.720 56.495 54.840 -0.110 0.000 0.749 83 L CB -0.446 41.557 42.059 -0.093 0.000 0.893 83 L HN 0.609 nan 8.230 nan 0.000 0.432 84 S N 0.319 115.957 115.700 -0.103 0.000 2.377 84 S HA -0.290 4.180 4.470 0.000 0.000 0.224 84 S C 1.803 176.350 174.600 -0.088 0.000 1.042 84 S CA 2.090 60.240 58.200 -0.083 0.000 1.086 84 S CB -0.431 62.728 63.200 -0.069 0.000 0.995 84 S HN 0.532 nan 8.310 nan 0.000 0.428 85 N N 1.207 119.857 118.700 -0.084 0.000 2.037 85 N HA -0.140 4.600 4.740 0.000 0.000 0.196 85 N C 1.947 177.406 175.510 -0.085 0.000 1.034 85 N CA 1.941 54.946 53.050 -0.076 0.000 0.861 85 N CB -0.623 37.824 38.487 -0.067 0.000 1.039 85 N HN 0.540 nan 8.380 nan 0.000 0.427 86 M N 0.521 120.060 119.600 -0.102 0.000 2.108 86 M HA -0.140 4.340 4.480 0.000 0.000 0.261 86 M C 2.204 178.396 176.300 -0.179 0.000 1.066 86 M CA 1.345 56.569 55.300 -0.127 0.000 1.107 86 M CB -0.344 32.163 32.600 -0.155 0.000 1.356 86 M HN 0.092 nan 8.290 nan 0.000 0.406 87 L N -0.178 120.915 121.223 -0.217 0.000 2.093 87 L HA -0.213 4.127 4.340 0.000 0.000 0.208 87 L C 2.471 179.282 176.870 -0.099 0.000 1.085 87 L CA 0.919 55.623 54.840 -0.227 0.000 0.755 87 L CB -0.668 41.269 42.059 -0.204 0.000 0.904 87 L HN 0.453 nan 8.230 nan 0.000 0.435 88 N N 0.123 118.771 118.700 -0.087 0.000 2.300 88 N HA -0.169 4.571 4.740 0.000 0.000 0.179 88 N C 1.695 177.152 175.510 -0.088 0.000 1.016 88 N CA 0.886 53.889 53.050 -0.078 0.000 0.876 88 N CB 0.099 38.541 38.487 -0.075 0.000 0.979 88 N HN 0.396 nan 8.380 nan 0.000 0.432 89 Q N 0.032 119.789 119.800 -0.071 0.000 2.449 89 Q HA -0.097 4.243 4.340 0.000 0.000 0.214 89 Q C 0.493 176.465 176.000 -0.046 0.000 0.986 89 Q CA 1.004 56.772 55.803 -0.059 0.000 0.893 89 Q CB 0.133 28.848 28.738 -0.038 0.000 0.940 89 Q HN 0.384 nan 8.270 nan 0.000 0.477 90 V N -2.871 117.029 119.914 -0.023 0.000 2.886 90 V HA 0.164 4.284 4.120 0.000 0.000 0.368 90 V C 0.584 176.702 176.094 0.040 0.000 1.313 90 V CA -0.581 61.731 62.300 0.020 0.000 1.491 90 V CB 0.340 32.222 31.823 0.098 0.000 1.345 90 V HN 0.156 nan 8.190 nan 0.000 0.646 91 K N -0.583 119.783 120.400 -0.057 0.000 2.365 91 K HA 0.040 4.360 4.320 0.000 0.000 0.199 91 K C 1.234 177.927 176.600 0.156 0.000 1.045 91 K CA 1.395 57.679 56.287 -0.004 0.000 0.962 91 K CB -0.285 32.156 32.500 -0.098 0.000 0.759 91 K HN 0.664 nan 8.250 nan 0.000 0.469 92 Y N -0.010 120.308 120.300 0.030 0.000 2.510 92 Y HA 0.192 4.742 4.550 0.000 0.000 0.273 92 Y C 0.924 176.833 175.900 0.015 0.000 1.119 92 Y CA -0.525 57.587 58.100 0.019 0.000 1.286 92 Y CB 0.596 39.063 38.460 0.012 0.000 1.061 92 Y HN 0.036 nan 8.280 nan 0.000 0.542 93 M N 1.418 121.121 119.600 0.171 0.000 3.062 93 M HA 0.259 4.739 4.480 0.000 0.000 0.270 93 M C -2.661 173.681 176.300 0.071 0.000 1.270 93 M CA -2.039 53.310 55.300 0.081 0.000 0.702 93 M CB -0.178 32.451 32.600 0.048 0.000 1.398 93 M HN -0.098 nan 8.290 nan 0.000 0.490 94 P HA 0.037 nan 4.420 nan 0.000 0.285 94 P C -1.108 176.293 177.300 0.169 0.000 1.282 94 P CA 0.250 63.476 63.100 0.211 0.000 0.778 94 P CB 0.527 32.324 31.700 0.161 0.000 1.222 95 Y N -1.071 119.228 120.300 -0.003 0.000 2.345 95 Y HA 0.233 4.783 4.550 0.000 0.000 0.331 95 Y C 1.044 176.949 175.900 0.009 0.000 0.959 95 Y CA -0.923 57.173 58.100 -0.006 0.000 1.204 95 Y CB 1.107 39.556 38.460 -0.018 0.000 1.135 95 Y HN 0.051 nan 8.280 nan 0.000 0.477 96 M N 4.265 123.931 119.600 0.110 0.000 3.235 96 M HA 0.057 4.537 4.480 0.000 0.000 0.184 96 M C 0.156 176.517 176.300 0.102 0.000 1.325 96 M CA 0.104 55.455 55.300 0.085 0.000 1.374 96 M CB -2.125 30.504 32.600 0.048 0.000 1.620 96 M HN 0.378 nan 8.290 nan 0.000 0.429 97 V N -1.185 118.811 119.914 0.136 0.000 3.234 97 V HA 0.777 4.897 4.120 0.000 0.000 0.317 97 V C -0.508 175.637 176.094 0.085 0.000 1.147 97 V CA -0.817 61.553 62.300 0.117 0.000 1.037 97 V CB 2.389 34.297 31.823 0.142 0.000 1.148 97 V HN 0.494 nan 8.190 nan 0.000 0.455 98 Q N 1.231 121.075 119.800 0.075 0.000 2.821 98 Q HA 0.494 4.834 4.340 0.000 0.000 0.217 98 Q C -2.169 173.869 176.000 0.064 0.000 0.775 98 Q CA -0.597 55.243 55.803 0.061 0.000 0.930 98 Q CB 1.320 30.093 28.738 0.058 0.000 1.511 98 Q HN 0.896 nan 8.270 nan 0.000 0.457 99 L N 0.972 122.231 121.223 0.060 0.000 2.313 99 L HA 0.762 5.102 4.340 0.000 0.000 0.268 99 L C -0.896 176.020 176.870 0.077 0.000 1.010 99 L CA -0.962 53.920 54.840 0.070 0.000 0.814 99 L CB 0.864 42.966 42.059 0.072 0.000 1.304 99 L HN 0.462 nan 8.230 nan 0.000 0.441 100 L N 1.358 122.632 121.223 0.086 0.000 2.356 100 L HA 0.669 5.009 4.340 0.000 0.000 0.277 100 L C -1.041 175.903 176.870 0.123 0.000 0.996 100 L CA -0.762 54.139 54.840 0.101 0.000 0.822 100 L CB 2.145 44.248 42.059 0.073 0.000 1.256 100 L HN 0.357 nan 8.230 nan 0.000 0.413 101 V N 2.390 122.402 119.914 0.162 0.000 2.313 101 V HA 0.659 4.779 4.120 0.000 0.000 0.278 101 V C 0.454 176.684 176.094 0.226 0.000 1.017 101 V CA -0.400 62.000 62.300 0.167 0.000 0.823 101 V CB 1.228 33.118 31.823 0.112 0.000 1.010 101 V HN 0.858 nan 8.190 nan 0.000 0.443 102 G N 2.371 111.285 108.800 0.190 0.000 2.482 102 G HA2 0.874 4.834 3.960 0.000 0.000 0.317 102 G HA3 0.874 4.834 3.960 0.000 0.000 0.317 102 G C -0.286 174.729 174.900 0.192 0.000 1.241 102 G CA -0.218 44.996 45.100 0.191 0.000 0.967 102 G HN 1.146 nan 8.290 nan 0.000 0.482 103 G N -0.717 108.201 108.800 0.197 0.000 2.320 103 G HA2 0.461 4.421 3.960 0.000 0.000 0.296 103 G HA3 0.461 4.421 3.960 0.000 0.000 0.296 103 G C -1.790 173.208 174.900 0.163 0.000 1.306 103 G CA -0.797 44.419 45.100 0.194 0.000 0.836 103 G HN 0.773 nan 8.290 nan 0.000 0.517 104 I N 0.960 121.613 120.570 0.139 0.000 2.466 104 I HA 0.378 4.548 4.170 0.000 0.000 0.289 104 I C 0.097 176.228 176.117 0.023 0.000 1.026 104 I CA -0.715 60.605 61.300 0.034 0.000 1.078 104 I CB 2.276 40.244 38.000 -0.054 0.000 1.249 104 I HN 0.806 nan 8.210 nan 0.000 0.429 105 D N 1.643 122.077 120.400 0.056 0.000 3.161 105 D HA -0.018 4.622 4.640 0.000 0.000 0.287 105 D C 1.330 177.627 176.300 -0.005 0.000 1.343 105 D CA 0.762 54.798 54.000 0.060 0.000 1.070 105 D CB 0.116 41.014 40.800 0.162 0.000 1.188 105 D HN 0.509 nan 8.370 nan 0.000 0.409 106 T N -2.953 111.619 114.554 0.030 0.000 2.954 106 T HA 0.653 5.003 4.350 0.000 0.000 0.252 106 T C 0.518 175.188 174.700 -0.050 0.000 0.983 106 T CA 0.126 62.227 62.100 0.001 0.000 0.941 106 T CB 0.485 69.385 68.868 0.052 0.000 1.141 106 T HN 0.431 nan 8.240 nan 0.000 0.500 107 A N 1.984 124.731 122.820 -0.122 0.000 2.587 107 A HA 0.776 5.096 4.320 0.000 0.000 0.293 107 A C -3.188 174.098 177.584 -0.497 0.000 1.087 107 A CA -1.923 49.950 52.037 -0.274 0.000 0.692 107 A CB 1.231 20.072 19.000 -0.265 0.000 1.291 107 A HN 0.075 nan 8.150 nan 0.000 0.407 108 P HA 0.294 nan 4.420 nan 0.000 0.281 108 P C -1.025 176.084 177.300 -0.318 0.000 1.286 108 P CA 0.578 63.528 63.100 -0.251 0.000 0.772 108 P CB 0.350 31.978 31.700 -0.119 0.000 0.862 109 H N 1.231 120.347 119.070 0.076 0.000 2.710 109 H HA 0.614 5.170 4.556 0.000 0.000 0.361 109 H C -0.391 174.990 175.328 0.087 0.000 1.175 109 H CA -0.999 55.102 56.048 0.087 0.000 1.206 109 H CB 2.318 32.234 29.762 0.256 0.000 1.750 109 H HN 0.113 nan 8.280 nan 0.000 0.553 110 V N 2.507 122.503 119.914 0.137 0.000 2.653 110 V HA 0.185 4.305 4.120 0.000 0.000 0.298 110 V C -1.302 174.748 176.094 -0.074 0.000 1.097 110 V CA -0.594 61.761 62.300 0.092 0.000 0.908 110 V CB 1.381 33.216 31.823 0.021 0.000 1.024 110 V HN 0.471 nan 8.190 nan 0.000 0.435 111 F N 2.168 122.155 119.950 0.060 0.000 2.495 111 F HA 0.669 5.196 4.527 0.000 0.000 0.327 111 F C 0.530 176.352 175.800 0.037 0.000 1.103 111 F CA -0.496 57.528 58.000 0.040 0.000 0.949 111 F CB 2.311 41.324 39.000 0.021 0.000 1.142 111 F HN 0.387 nan 8.300 nan 0.000 0.457 112 S N 4.647 120.457 115.700 0.184 0.000 2.474 112 S HA 0.729 5.199 4.470 0.000 0.000 0.321 112 S C -0.790 173.885 174.600 0.124 0.000 1.080 112 S CA -0.440 57.836 58.200 0.126 0.000 1.106 112 S CB -0.108 63.145 63.200 0.088 0.000 0.984 112 S HN 0.474 nan 8.310 nan 0.000 0.464 113 I N 4.306 124.935 120.570 0.099 0.000 2.474 113 I HA 0.424 4.594 4.170 0.000 0.000 0.294 113 I C -0.472 175.670 176.117 0.041 0.000 1.005 113 I CA -0.985 60.353 61.300 0.064 0.000 1.113 113 I CB 1.978 40.000 38.000 0.038 0.000 1.289 113 I HN 0.580 nan 8.210 nan 0.000 0.436 114 D N 4.526 124.944 120.400 0.029 0.000 2.487 114 D HA 0.400 5.040 4.640 0.000 0.000 0.262 114 D C 0.891 177.200 176.300 0.016 0.000 1.130 114 D CA -0.801 53.216 54.000 0.027 0.000 1.038 114 D CB 1.056 41.873 40.800 0.028 0.000 1.142 114 D HN 0.504 nan 8.370 nan 0.000 0.575 115 A N -0.466 122.374 122.820 0.033 0.000 2.186 115 A HA 0.096 4.416 4.320 0.000 0.000 0.219 115 A C 1.930 179.534 177.584 0.033 0.000 1.159 115 A CA 1.834 53.899 52.037 0.047 0.000 0.680 115 A CB -1.124 17.921 19.000 0.076 0.000 0.787 115 A HN 0.635 nan 8.150 nan 0.000 0.467 116 A N -2.134 120.698 122.820 0.020 0.000 1.975 116 A HA 0.410 4.730 4.320 0.000 0.000 0.215 116 A C 1.918 179.491 177.584 -0.020 0.000 1.170 116 A CA 1.445 53.487 52.037 0.009 0.000 0.656 116 A CB -0.444 18.565 19.000 0.015 0.000 0.821 116 A HN 1.741 nan 8.150 nan 0.000 0.449 117 G N -2.280 106.506 108.800 -0.025 0.000 2.192 117 G HA2 0.019 3.979 3.960 0.000 0.000 0.193 117 G HA3 0.019 3.979 3.960 0.000 0.000 0.193 117 G C 0.640 175.528 174.900 -0.020 0.000 0.999 117 G CA 0.063 45.137 45.100 -0.043 0.000 0.659 117 G HN 1.339 nan 8.290 nan 0.000 0.503 118 G N 1.068 109.867 108.800 -0.001 0.000 2.372 118 G HA2 0.564 4.524 3.960 0.000 0.000 0.286 118 G HA3 0.564 4.524 3.960 0.000 0.000 0.286 118 G C 0.412 175.338 174.900 0.043 0.000 1.153 118 G CA 0.995 46.105 45.100 0.017 0.000 0.985 118 G HN 1.508 nan 8.290 nan 0.000 0.429 119 S N 1.370 117.111 115.700 0.067 0.000 2.437 119 S HA 0.667 5.137 4.470 0.000 0.000 0.305 119 S C -0.493 174.234 174.600 0.212 0.000 1.109 119 S CA -0.756 57.533 58.200 0.148 0.000 1.099 119 S CB 2.040 65.323 63.200 0.139 0.000 1.004 119 S HN 0.396 nan 8.310 nan 0.000 0.475 120 V N 3.298 123.318 119.914 0.178 0.000 2.588 120 V HA 0.470 4.590 4.120 0.000 0.000 0.304 120 V C 0.054 176.091 176.094 -0.096 0.000 1.042 120 V CA -0.778 61.568 62.300 0.076 0.000 0.877 120 V CB 1.589 33.429 31.823 0.029 0.000 0.996 120 V HN 1.029 nan 8.190 nan 0.000 0.425 121 E N 3.004 122.984 120.200 -0.367 0.000 2.331 121 E HA 0.452 4.802 4.350 0.000 0.000 0.272 121 E C -1.060 175.360 176.600 -0.301 0.000 1.036 121 E CA -0.133 55.819 56.400 -0.746 0.000 0.864 121 E CB 1.351 30.392 29.700 -1.097 0.000 1.035 121 E HN 0.794 nan 8.360 nan 0.000 0.408 122 D N 1.857 122.121 120.400 -0.225 0.000 2.812 122 D HA 0.266 4.906 4.640 0.000 0.000 0.318 122 D C 0.681 176.945 176.300 -0.059 0.000 1.234 122 D CA -0.562 53.395 54.000 -0.072 0.000 0.989 122 D CB 0.838 41.654 40.800 0.026 0.000 1.442 122 D HN 0.446 nan 8.370 nan 0.000 0.537 123 I N -0.151 120.403 120.570 -0.026 0.000 2.235 123 I HA 0.013 4.183 4.170 0.000 0.000 0.241 123 I C 0.137 176.147 176.117 -0.177 0.000 1.085 123 I CA 0.720 61.927 61.300 -0.155 0.000 1.378 123 I CB -0.191 37.602 38.000 -0.345 0.000 1.076 123 I HN 0.312 nan 8.210 nan 0.000 0.415 124 Y N 0.300 120.447 120.300 -0.254 0.000 2.609 124 Y HA 0.856 5.406 4.550 0.000 0.000 0.342 124 Y C -0.805 174.988 175.900 -0.178 0.000 1.058 124 Y CA -3.588 54.335 58.100 -0.295 0.000 1.055 124 Y CB 0.757 38.929 38.460 -0.481 0.000 1.292 124 Y HN -0.051 nan 8.280 nan 0.000 0.476 125 A N 0.877 123.636 122.820 -0.102 0.000 2.491 125 A HA 0.591 4.911 4.320 0.000 0.000 0.293 125 A C -1.419 176.005 177.584 -0.266 0.000 1.047 125 A CA -0.448 51.515 52.037 -0.123 0.000 0.735 125 A CB 1.393 20.412 19.000 0.031 0.000 1.281 125 A HN 0.875 nan 8.150 nan 0.000 0.398 126 S N 1.781 117.216 115.700 -0.443 0.000 2.498 126 S HA 0.657 5.127 4.470 0.000 0.000 0.324 126 S C 0.118 174.717 174.600 -0.002 0.000 1.071 126 S CA 0.201 58.215 58.200 -0.309 0.000 1.113 126 S CB 0.188 63.029 63.200 -0.599 0.000 0.976 126 S HN 1.402 nan 8.310 nan 0.000 0.462 127 T N 1.643 116.200 114.554 0.005 0.000 2.837 127 T HA 0.853 5.203 4.350 0.000 0.000 0.285 127 T C 0.398 175.123 174.700 0.041 0.000 0.984 127 T CA -0.120 62.008 62.100 0.047 0.000 1.049 127 T CB 1.067 69.963 68.868 0.046 0.000 0.947 127 T HN 1.303 nan 8.240 nan 0.000 0.472 128 G N 1.350 110.182 108.800 0.053 0.000 2.375 128 G HA2 0.181 4.141 3.960 0.000 0.000 0.663 128 G HA3 0.181 4.141 3.960 0.000 0.000 0.663 128 G C 0.496 175.435 174.900 0.065 0.000 1.391 128 G CA -0.021 45.111 45.100 0.054 0.000 0.949 128 G HN 1.441 nan 8.290 nan 0.000 0.646 129 S N -0.841 114.901 115.700 0.070 0.000 2.440 129 S HA 0.052 4.522 4.470 0.000 0.000 0.240 129 S C 1.937 176.622 174.600 0.141 0.000 1.014 129 S CA 2.138 60.389 58.200 0.085 0.000 0.980 129 S CB 0.043 63.293 63.200 0.084 0.000 0.775 129 S HN 2.138 nan 8.310 nan 0.000 0.499 130 G N 0.743 109.647 108.800 0.173 0.000 3.690 130 G HA2 0.345 4.305 3.960 0.000 0.000 0.283 130 G HA3 0.345 4.305 3.960 0.000 0.000 0.283 130 G C 1.019 176.088 174.900 0.282 0.000 1.057 130 G CA 0.255 45.565 45.100 0.350 0.000 0.821 130 G HN 0.601 nan 8.290 nan 0.000 0.526 131 S N 0.914 116.687 115.700 0.120 0.000 2.428 131 S HA 0.016 4.486 4.470 0.000 0.000 0.230 131 S C -0.225 174.434 174.600 0.098 0.000 1.014 131 S CA 0.468 58.722 58.200 0.090 0.000 0.957 131 S CB -0.565 62.703 63.200 0.114 0.000 0.784 131 S HN 0.195 nan 8.310 nan 0.000 0.499 132 P HA 0.020 nan 4.420 nan 0.000 0.220 132 P C 0.670 177.806 177.300 -0.274 0.000 1.148 132 P CA 0.871 63.818 63.100 -0.254 0.000 0.803 132 P CB -0.159 31.222 31.700 -0.531 0.000 0.782 133 F N -1.442 118.537 119.950 0.048 0.000 2.179 133 F HA -0.073 4.454 4.527 -0.000 0.000 0.292 133 F C 2.321 178.127 175.800 0.010 0.000 1.089 133 F CA 0.783 58.798 58.000 0.026 0.000 1.295 133 F CB -1.662 37.344 39.000 0.011 0.000 1.041 133 F HN -0.328 nan 8.300 nan 0.000 0.487 134 V N -1.069 118.939 119.914 0.157 0.000 2.469 134 V HA -0.314 3.806 4.120 0.000 0.000 0.251 134 V C 1.869 177.902 176.094 -0.101 0.000 1.064 134 V CA 1.703 63.999 62.300 -0.007 0.000 1.066 134 V CB -0.913 30.845 31.823 -0.110 0.000 0.667 134 V HN 0.320 nan 8.190 nan 0.000 0.461 135 Y N 0.969 121.203 120.300 -0.109 0.000 2.561 135 Y HA 0.129 4.679 4.550 0.000 0.000 0.291 135 Y C 2.228 178.063 175.900 -0.108 0.000 1.141 135 Y CA 0.780 58.764 58.100 -0.194 0.000 1.303 135 Y CB -0.465 37.868 38.460 -0.213 0.000 1.015 135 Y HN 0.246 nan 8.280 nan 0.000 0.547 136 G N -1.203 107.657 108.800 0.101 0.000 2.437 136 G HA2 -0.103 3.857 3.960 0.000 0.000 0.212 136 G HA3 -0.103 3.857 3.960 0.000 0.000 0.212 136 G C 1.688 176.643 174.900 0.093 0.000 1.174 136 G CA 0.838 45.992 45.100 0.090 0.000 0.811 136 G HN 0.185 nan 8.290 nan 0.000 0.537 137 V N 1.500 121.469 119.914 0.091 0.000 2.237 137 V HA -0.150 3.970 4.120 0.000 0.000 0.245 137 V C 2.895 179.054 176.094 0.108 0.000 1.046 137 V CA 1.512 63.864 62.300 0.086 0.000 1.007 137 V CB -0.779 31.086 31.823 0.071 0.000 0.638 137 V HN 0.295 nan 8.190 nan 0.000 0.445 138 L N -0.162 121.120 121.223 0.099 0.000 2.081 138 L HA -0.193 4.147 4.340 0.000 0.000 0.212 138 L C 2.332 179.406 176.870 0.340 0.000 1.080 138 L CA 1.364 56.335 54.840 0.220 0.000 0.754 138 L CB -0.594 41.505 42.059 0.066 0.000 0.893 138 L HN 0.378 nan 8.230 nan 0.000 0.433 139 E N -0.789 119.544 120.200 0.223 0.000 2.438 139 E HA -0.041 4.309 4.350 0.000 0.000 0.192 139 E C 1.098 177.796 176.600 0.164 0.000 1.110 139 E CA 0.274 56.811 56.400 0.228 0.000 0.893 139 E CB 0.288 30.080 29.700 0.154 0.000 0.990 139 E HN 0.226 nan 8.360 nan 0.000 0.490 140 S N -0.825 114.968 115.700 0.156 0.000 3.004 140 S HA 0.155 4.625 4.470 0.000 0.000 0.244 140 S C 0.585 175.245 174.600 0.099 0.000 0.870 140 S CA -0.258 58.007 58.200 0.107 0.000 1.267 140 S CB 0.221 63.471 63.200 0.082 0.000 1.208 140 S HN 0.128 nan 8.310 nan 0.000 0.624 141 Q N -0.518 119.364 119.800 0.136 0.000 1.892 141 Q HA 0.191 4.531 4.340 0.000 0.000 0.200 141 Q C -0.909 175.170 176.000 0.132 0.000 0.726 141 Q CA -0.220 55.649 55.803 0.110 0.000 0.853 141 Q CB 0.906 29.704 28.738 0.100 0.000 1.211 141 Q HN 0.594 nan 8.270 nan 0.000 0.420 142 Y N 1.311 121.652 120.300 0.069 0.000 2.299 142 Y HA 0.524 5.074 4.550 -0.000 0.000 0.326 142 Y C -0.647 175.230 175.900 -0.037 0.000 1.164 142 Y CA 0.042 58.153 58.100 0.018 0.000 1.234 142 Y CB 1.587 40.058 38.460 0.018 0.000 1.219 142 Y HN -0.177 nan 8.280 nan 0.000 0.497 143 S N 4.040 119.122 115.700 -1.031 0.000 2.614 143 S HA 0.247 4.717 4.470 0.000 0.000 0.275 143 S C 0.194 174.217 174.600 -0.962 0.000 1.161 143 S CA -0.674 57.053 58.200 -0.788 0.000 0.969 143 S CB 0.956 63.946 63.200 -0.349 0.000 1.059 143 S HN 0.901 nan 8.310 nan 0.000 0.482 144 E N 2.949 122.739 120.200 -0.684 0.000 2.147 144 E HA -0.245 4.105 4.350 0.000 0.000 0.199 144 E C 1.477 177.929 176.600 -0.247 0.000 1.005 144 E CA 1.709 57.888 56.400 -0.368 0.000 0.810 144 E CB -0.033 29.569 29.700 -0.164 0.000 0.736 144 E HN 0.600 nan 8.360 nan 0.000 0.460 145 K N 0.457 120.725 120.400 -0.221 0.000 2.009 145 K HA -0.093 4.227 4.320 0.000 0.000 0.210 145 K C 0.872 177.395 176.600 -0.129 0.000 1.049 145 K CA 0.556 56.757 56.287 -0.143 0.000 0.929 145 K CB -0.347 32.082 32.500 -0.119 0.000 0.714 145 K HN 0.106 nan 8.250 nan 0.000 0.440 146 M N 2.107 121.609 119.600 -0.164 0.000 2.053 146 M HA -0.176 4.304 4.480 0.000 0.000 0.413 146 M C 0.639 176.900 176.300 -0.064 0.000 0.959 146 M CA 0.772 56.003 55.300 -0.114 0.000 0.660 146 M CB -0.628 31.892 32.600 -0.134 0.000 1.712 146 M HN 0.376 nan 8.290 nan 0.000 0.524 147 T N -0.428 114.099 114.554 -0.044 0.000 2.849 147 T HA 0.330 4.680 4.350 0.000 0.000 0.284 147 T C 1.126 175.816 174.700 -0.017 0.000 1.004 147 T CA -0.953 61.130 62.100 -0.028 0.000 1.021 147 T CB 1.071 69.925 68.868 -0.023 0.000 1.013 147 T HN 0.447 nan 8.240 nan 0.000 0.527 148 V N 1.360 121.266 119.914 -0.014 0.000 2.380 148 V HA -0.154 3.966 4.120 0.000 0.000 0.251 148 V C 2.334 178.424 176.094 -0.006 0.000 1.063 148 V CA 2.139 64.434 62.300 -0.009 0.000 1.055 148 V CB -0.708 31.109 31.823 -0.010 0.000 0.657 148 V HN 0.884 nan 8.190 nan 0.000 0.455 149 D N -0.721 119.674 120.400 -0.007 0.000 2.240 149 D HA -0.061 4.579 4.640 0.000 0.000 0.206 149 D C 2.164 178.463 176.300 -0.002 0.000 0.963 149 D CA 0.622 54.619 54.000 -0.005 0.000 0.863 149 D CB 0.022 40.819 40.800 -0.006 0.000 0.973 149 D HN 0.536 nan 8.370 nan 0.000 0.501 150 E N 0.691 120.888 120.200 -0.005 0.000 2.204 150 E HA -0.090 4.260 4.350 0.000 0.000 0.195 150 E C 2.044 178.651 176.600 0.011 0.000 0.990 150 E CA 0.739 57.137 56.400 -0.003 0.000 0.821 150 E CB -0.018 29.672 29.700 -0.017 0.000 0.750 150 E HN 0.214 nan 8.360 nan 0.000 0.477 151 G N 0.925 109.735 108.800 0.016 0.000 2.434 151 G HA2 -0.228 3.732 3.960 0.000 0.000 0.214 151 G HA3 -0.228 3.732 3.960 0.000 0.000 0.214 151 G C 1.678 176.595 174.900 0.029 0.000 1.202 151 G CA 0.393 45.517 45.100 0.041 0.000 0.788 151 G HN 0.148 nan 8.290 nan 0.000 0.539 152 V N 1.054 120.975 119.914 0.011 0.000 2.660 152 V HA -0.181 3.939 4.120 0.000 0.000 0.257 152 V C 2.393 178.490 176.094 0.005 0.000 1.088 152 V CA 2.198 64.499 62.300 0.001 0.000 1.106 152 V CB -0.257 31.562 31.823 -0.007 0.000 0.686 152 V HN 0.371 nan 8.190 nan 0.000 0.481 153 D N -0.866 119.540 120.400 0.010 0.000 2.144 153 D HA -0.065 4.575 4.640 0.000 0.000 0.207 153 D C 1.995 178.307 176.300 0.020 0.000 0.970 153 D CA 1.015 55.021 54.000 0.011 0.000 0.853 153 D CB 0.068 40.873 40.800 0.008 0.000 1.007 153 D HN 0.373 nan 8.370 nan 0.000 0.469 154 L N 1.792 123.035 121.223 0.034 0.000 1.990 154 L HA -0.217 4.123 4.340 0.000 0.000 0.213 154 L C 2.597 179.494 176.870 0.044 0.000 1.072 154 L CA 1.794 56.666 54.840 0.054 0.000 0.755 154 L CB -0.899 41.218 42.059 0.096 0.000 0.889 154 L HN 0.014 nan 8.230 nan 0.000 0.432 155 V N -1.689 118.246 119.914 0.035 0.000 2.278 155 V HA -0.332 3.788 4.120 0.000 0.000 0.251 155 V C 2.402 178.497 176.094 0.002 0.000 1.062 155 V CA 2.342 64.649 62.300 0.012 0.000 1.038 155 V CB -1.121 30.701 31.823 -0.002 0.000 0.646 155 V HN 0.521 nan 8.190 nan 0.000 0.447 156 I N 0.235 120.807 120.570 0.003 0.000 2.142 156 I HA -0.205 3.965 4.170 0.000 0.000 0.240 156 I C 3.086 179.204 176.117 0.001 0.000 1.078 156 I CA 2.169 63.468 61.300 -0.002 0.000 1.343 156 I CB -0.527 37.471 38.000 -0.003 0.000 1.046 156 I HN 0.232 nan 8.210 nan 0.000 0.405 157 R N 0.839 121.344 120.500 0.008 0.000 2.185 157 R HA -0.203 4.137 4.340 0.000 0.000 0.247 157 R C 2.269 178.576 176.300 0.012 0.000 1.159 157 R CA 1.481 57.587 56.100 0.011 0.000 0.988 157 R CB -0.490 29.822 30.300 0.021 0.000 0.871 157 R HN 0.448 nan 8.270 nan 0.000 0.458 158 A N 1.306 124.134 122.820 0.013 0.000 1.832 158 A HA -0.050 4.270 4.320 0.000 0.000 0.214 158 A C 2.049 179.638 177.584 0.008 0.000 1.242 158 A CA 0.827 52.873 52.037 0.015 0.000 0.603 158 A CB -0.494 18.507 19.000 0.001 0.000 0.902 158 A HN 0.158 nan 8.150 nan 0.000 0.455 159 I N 0.952 121.520 120.570 -0.004 0.000 2.761 159 I HA -0.232 3.938 4.170 0.000 0.000 0.266 159 I C 1.943 178.048 176.117 -0.019 0.000 1.239 159 I CA 1.190 62.486 61.300 -0.007 0.000 1.451 159 I CB -0.225 37.767 38.000 -0.014 0.000 1.096 159 I HN 0.211 nan 8.210 nan 0.000 0.465 160 S N 0.220 115.908 115.700 -0.020 0.000 2.478 160 S HA 0.162 4.632 4.470 0.000 0.000 0.222 160 S C 2.081 176.653 174.600 -0.048 0.000 1.008 160 S CA 0.750 58.932 58.200 -0.030 0.000 0.928 160 S CB 0.263 63.451 63.200 -0.020 0.000 0.781 160 S HN 0.544 nan 8.310 nan 0.000 0.518 161 A N 1.271 124.064 122.820 -0.045 0.000 1.997 161 A HA 0.564 4.884 4.320 0.000 0.000 0.212 161 A C 2.205 179.690 177.584 -0.164 0.000 1.178 161 A CA 0.905 52.898 52.037 -0.073 0.000 0.698 161 A CB -0.726 18.261 19.000 -0.022 0.000 0.842 161 A HN 0.423 nan 8.150 nan 0.000 0.458 162 A N 0.661 123.417 122.820 -0.108 0.000 1.877 162 A HA -0.165 4.155 4.320 0.000 0.000 0.216 162 A C 1.960 179.399 177.584 -0.240 0.000 1.186 162 A CA 1.809 53.751 52.037 -0.159 0.000 0.620 162 A CB -0.480 18.547 19.000 0.046 0.000 0.822 162 A HN 0.464 nan 8.150 nan 0.000 0.443 163 K N -0.468 119.854 120.400 -0.131 0.000 2.519 163 K HA -0.084 4.236 4.320 0.000 0.000 0.196 163 K C 1.406 177.917 176.600 -0.148 0.000 1.041 163 K CA 0.851 57.072 56.287 -0.111 0.000 0.954 163 K CB 0.044 32.504 32.500 -0.066 0.000 0.774 163 K HN 0.396 nan 8.250 nan 0.000 0.480 164 Q N -0.466 119.206 119.800 -0.213 0.000 2.356 164 Q HA 0.091 4.431 4.340 0.000 0.000 0.205 164 Q C 1.134 176.973 176.000 -0.269 0.000 0.901 164 Q CA 0.478 56.162 55.803 -0.199 0.000 0.938 164 Q CB 0.884 29.525 28.738 -0.161 0.000 1.081 164 Q HN 0.182 nan 8.270 nan 0.000 0.517 165 R N -0.732 119.497 120.500 -0.452 0.000 2.561 165 R HA 0.111 4.451 4.340 0.000 0.000 0.213 165 R C -0.128 175.989 176.300 -0.305 0.000 0.885 165 R CA 0.037 55.845 56.100 -0.487 0.000 1.002 165 R CB 0.155 29.866 30.300 -0.982 0.000 1.432 165 R HN 0.057 nan 8.270 nan 0.000 0.651 166 D N 1.985 122.204 120.400 -0.303 0.000 2.422 166 D HA 0.017 4.657 4.640 0.000 0.000 0.227 166 D C 1.021 177.315 176.300 -0.011 0.000 1.190 166 D CA 0.041 54.037 54.000 -0.007 0.000 0.905 166 D CB 0.881 41.746 40.800 0.107 0.000 1.034 166 D HN 0.078 nan 8.370 nan 0.000 0.507 167 S N 2.358 118.062 115.700 0.007 0.000 2.488 167 S HA -0.239 4.231 4.470 0.000 0.000 0.246 167 S C 1.716 176.320 174.600 0.007 0.000 0.992 167 S CA 0.753 58.953 58.200 -0.000 0.000 0.963 167 S CB -0.110 63.098 63.200 0.012 0.000 0.754 167 S HN 0.450 nan 8.310 nan 0.000 0.519 168 A N 0.304 123.140 122.820 0.026 0.000 2.169 168 A HA 0.507 4.827 4.320 0.000 0.000 0.210 168 A C 1.078 178.676 177.584 0.023 0.000 1.168 168 A CA -0.097 51.958 52.037 0.029 0.000 0.813 168 A CB 0.142 19.170 19.000 0.048 0.000 0.861 168 A HN 0.420 nan 8.150 nan 0.000 0.481 169 S N -0.925 114.785 115.700 0.016 0.000 2.549 169 S HA 0.727 5.197 4.470 0.000 0.000 0.297 169 S C 0.180 174.773 174.600 -0.011 0.000 1.115 169 S CA 0.054 58.259 58.200 0.009 0.000 1.059 169 S CB 1.687 64.897 63.200 0.017 0.000 1.046 169 S HN 0.958 nan 8.310 nan 0.000 0.506 170 G N -0.105 108.690 108.800 -0.009 0.000 2.341 170 G HA2 0.639 4.599 3.960 0.000 0.000 0.299 170 G HA3 0.639 4.599 3.960 0.000 0.000 0.299 170 G C -0.208 174.687 174.900 -0.010 0.000 1.274 170 G CA 0.388 45.478 45.100 -0.017 0.000 0.853 170 G HN 1.442 nan 8.290 nan 0.000 0.493 171 G N -1.054 107.740 108.800 -0.011 0.000 2.527 171 G HA2 0.271 4.231 3.960 0.000 0.000 0.227 171 G HA3 0.271 4.231 3.960 0.000 0.000 0.227 171 G C 0.403 175.299 174.900 -0.007 0.000 1.291 171 G CA 0.892 45.989 45.100 -0.005 0.000 0.904 171 G HN 1.878 nan 8.290 nan 0.000 0.577 172 M N -0.287 119.311 119.600 -0.003 0.000 1.801 172 M HA 0.745 5.225 4.480 0.000 0.000 0.198 172 M C 0.548 176.843 176.300 -0.009 0.000 1.248 172 M CA 0.195 55.492 55.300 -0.005 0.000 0.893 172 M CB 0.153 32.752 32.600 -0.001 0.000 1.199 172 M HN 0.594 nan 8.290 nan 0.000 0.482 173 I N 1.398 121.962 120.570 -0.010 0.000 2.719 173 I HA 0.192 4.362 4.170 0.000 0.000 0.275 173 I C -1.128 174.979 176.117 -0.016 0.000 1.228 173 I CA -0.669 60.623 61.300 -0.015 0.000 1.035 173 I CB 0.744 38.735 38.000 -0.015 0.000 1.286 173 I HN 0.444 nan 8.210 nan 0.000 0.531 174 D N 4.423 124.811 120.400 -0.020 0.000 2.458 174 D HA 0.271 4.911 4.640 0.000 0.000 0.243 174 D C -0.364 175.919 176.300 -0.028 0.000 1.146 174 D CA 0.632 54.620 54.000 -0.020 0.000 0.877 174 D CB 1.804 42.587 40.800 -0.028 0.000 1.176 174 D HN 0.058 nan 8.370 nan 0.000 0.461 175 V N 1.217 121.116 119.914 -0.025 0.000 3.007 175 V HA 0.847 4.967 4.120 0.000 0.000 0.311 175 V C -0.033 176.023 176.094 -0.063 0.000 1.120 175 V CA -0.815 61.460 62.300 -0.042 0.000 0.980 175 V CB 1.917 33.719 31.823 -0.035 0.000 1.033 175 V HN 0.696 nan 8.190 nan 0.000 0.429 176 A N 2.285 125.032 122.820 -0.122 0.000 2.569 176 A HA 0.996 5.316 4.320 0.000 0.000 0.290 176 A C -1.653 175.787 177.584 -0.240 0.000 1.136 176 A CA -0.692 51.203 52.037 -0.237 0.000 0.710 176 A CB 2.317 21.023 19.000 -0.489 0.000 1.303 176 A HN 0.940 nan 8.150 nan 0.000 0.413 177 V N 1.056 120.803 119.914 -0.279 0.000 2.655 177 V HA 0.342 4.462 4.120 0.000 0.000 0.301 177 V C -0.966 175.037 176.094 -0.151 0.000 1.082 177 V CA -0.081 62.116 62.300 -0.171 0.000 0.899 177 V CB 1.641 33.414 31.823 -0.084 0.000 1.014 177 V HN 0.736 nan 8.190 nan 0.000 0.429 178 I N 4.170 124.681 120.570 -0.098 0.000 2.304 178 I HA 0.462 4.632 4.170 0.000 0.000 0.291 178 I C 0.067 176.200 176.117 0.027 0.000 1.018 178 I CA 0.173 61.477 61.300 0.006 0.000 1.260 178 I CB 1.638 39.677 38.000 0.065 0.000 1.390 178 I HN 0.611 nan 8.210 nan 0.000 0.475 179 T N 5.220 119.806 114.554 0.055 0.000 2.841 179 T HA 0.245 4.595 4.350 0.000 0.000 0.283 179 T C 0.833 175.545 174.700 0.020 0.000 1.000 179 T CA -0.720 61.394 62.100 0.024 0.000 0.977 179 T CB 2.237 71.119 68.868 0.024 0.000 0.979 179 T HN 0.459 nan 8.240 nan 0.000 0.446 180 R N 2.376 122.842 120.500 -0.057 0.000 2.170 180 R HA -0.089 4.251 4.340 0.000 0.000 0.242 180 R C 1.961 178.218 176.300 -0.072 0.000 1.145 180 R CA 1.681 57.687 56.100 -0.156 0.000 0.984 180 R CB -0.277 29.933 30.300 -0.150 0.000 0.869 180 R HN 0.688 nan 8.270 nan 0.000 0.455 181 K N -0.606 119.794 120.400 0.001 0.000 2.044 181 K HA -0.054 4.266 4.320 0.000 0.000 0.204 181 K C 0.601 177.259 176.600 0.095 0.000 1.045 181 K CA 1.577 57.887 56.287 0.039 0.000 0.951 181 K CB 0.073 32.586 32.500 0.023 0.000 0.738 181 K HN 0.158 nan 8.250 nan 0.000 0.443 182 D N 0.347 120.805 120.400 0.098 0.000 2.349 182 D HA 0.099 4.739 4.640 0.000 0.000 0.214 182 D C 0.845 177.249 176.300 0.174 0.000 1.063 182 D CA 0.750 54.818 54.000 0.113 0.000 0.847 182 D CB 0.582 41.425 40.800 0.071 0.000 0.933 182 D HN 0.496 nan 8.370 nan 0.000 0.513 183 G N 1.427 110.393 108.800 0.277 0.000 2.682 183 G HA2 -0.340 3.620 3.960 0.000 0.000 0.256 183 G HA3 -0.340 3.620 3.960 0.000 0.000 0.256 183 G C -0.296 174.762 174.900 0.264 0.000 1.333 183 G CA -0.404 44.942 45.100 0.411 0.000 0.904 183 G HN 0.294 nan 8.290 nan 0.000 0.569 184 Y N -0.291 120.082 120.300 0.122 0.000 2.717 184 Y HA 0.389 4.939 4.550 0.000 0.000 0.330 184 Y C 0.562 176.492 175.900 0.051 0.000 1.217 184 Y CA 0.584 58.730 58.100 0.076 0.000 1.506 184 Y CB 0.406 38.895 38.460 0.049 0.000 1.268 184 Y HN 0.680 nan 8.280 nan 0.000 0.561 185 V N 7.495 127.440 119.914 0.053 0.000 2.610 185 V HA 0.142 4.262 4.120 0.000 0.000 0.288 185 V C -0.539 175.547 176.094 -0.013 0.000 1.055 185 V CA -1.093 61.272 62.300 0.109 0.000 0.902 185 V CB 1.424 33.281 31.823 0.057 0.000 1.030 185 V HN 0.763 nan 8.190 nan 0.000 0.448 186 Q N 3.951 123.829 119.800 0.130 0.000 2.293 186 Q HA 0.604 4.944 4.340 0.000 0.000 0.251 186 Q C -0.776 175.249 176.000 0.042 0.000 0.930 186 Q CA -0.508 55.341 55.803 0.076 0.000 0.893 186 Q CB 1.248 30.105 28.738 0.199 0.000 1.215 186 Q HN 0.715 nan 8.270 nan 0.000 0.425 187 L N 4.138 125.367 121.223 0.011 0.000 2.418 187 L HA 0.423 4.763 4.340 0.000 0.000 0.265 187 L C -2.027 174.855 176.870 0.020 0.000 1.143 187 L CA -2.197 52.649 54.840 0.010 0.000 0.809 187 L CB 0.090 42.146 42.059 -0.005 0.000 1.124 187 L HN 0.553 nan 8.230 nan 0.000 0.456 188 P HA 0.155 nan 4.420 nan 0.000 0.275 188 P C 0.464 177.772 177.300 0.013 0.000 1.228 188 P CA -0.344 62.767 63.100 0.018 0.000 0.786 188 P CB 0.867 32.577 31.700 0.016 0.000 0.927 189 T N 0.780 115.342 114.554 0.013 0.000 2.624 189 T HA -0.219 4.131 4.350 0.000 0.000 0.268 189 T C 1.347 176.050 174.700 0.006 0.000 1.041 189 T CA 2.106 64.211 62.100 0.009 0.000 1.159 189 T CB -0.927 67.947 68.868 0.010 0.000 0.863 189 T HN 0.647 nan 8.240 nan 0.000 0.434 190 D N 1.412 121.816 120.400 0.006 0.000 2.126 190 D HA -0.273 4.367 4.640 0.000 0.000 0.190 190 D C 2.094 178.396 176.300 0.003 0.000 1.001 190 D CA 1.706 55.708 54.000 0.004 0.000 0.841 190 D CB -0.803 40.000 40.800 0.005 0.000 0.949 190 D HN 0.489 nan 8.370 nan 0.000 0.446 191 Q N -0.037 119.765 119.800 0.004 0.000 2.135 191 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 191 Q C 2.390 178.391 176.000 0.000 0.000 0.981 191 Q CA 1.126 56.931 55.803 0.002 0.000 0.856 191 Q CB 0.021 28.761 28.738 0.004 0.000 0.902 191 Q HN 0.301 nan 8.270 nan 0.000 0.425 192 I N 0.870 121.440 120.570 0.000 0.000 2.286 192 I HA -0.208 3.962 4.170 0.000 0.000 0.245 192 I C 1.986 178.102 176.117 -0.003 0.000 1.104 192 I CA 1.435 62.733 61.300 -0.002 0.000 1.397 192 I CB -1.135 36.863 38.000 -0.003 0.000 1.072 192 I HN 0.350 nan 8.210 nan 0.000 0.417 193 E N 0.782 120.981 120.200 -0.002 0.000 2.110 193 E HA -0.162 4.188 4.350 0.000 0.000 0.193 193 E C 2.302 178.900 176.600 -0.002 0.000 0.988 193 E CA 1.469 57.867 56.400 -0.002 0.000 0.804 193 E CB -0.080 29.620 29.700 -0.001 0.000 0.745 193 E HN 0.370 nan 8.360 nan 0.000 0.458 194 S N 0.978 116.678 115.700 -0.001 0.000 2.359 194 S HA -0.200 4.270 4.470 0.000 0.000 0.222 194 S C 1.831 176.430 174.600 -0.002 0.000 1.038 194 S CA 1.104 59.303 58.200 -0.001 0.000 1.051 194 S CB -0.234 62.965 63.200 -0.001 0.000 0.944 194 S HN 0.236 nan 8.310 nan 0.000 0.433 195 R N 0.915 121.414 120.500 -0.002 0.000 2.094 195 R HA -0.106 4.234 4.340 0.000 0.000 0.239 195 R C 2.250 178.548 176.300 -0.003 0.000 1.137 195 R CA 1.385 57.484 56.100 -0.002 0.000 0.943 195 R CB -1.296 29.002 30.300 -0.003 0.000 0.850 195 R HN 0.458 nan 8.270 nan 0.000 0.433 196 I N 0.746 121.314 120.570 -0.004 0.000 2.039 196 I HA -0.333 3.837 4.170 0.000 0.000 0.233 196 I C 2.726 178.840 176.117 -0.005 0.000 1.040 196 I CA 1.521 62.818 61.300 -0.005 0.000 1.308 196 I CB -0.525 37.471 38.000 -0.007 0.000 1.035 196 I HN 0.143 nan 8.210 nan 0.000 0.392 197 R N 1.019 121.516 120.500 -0.005 0.000 2.165 197 R HA -0.289 4.051 4.340 0.000 0.000 0.254 197 R C 2.293 178.590 176.300 -0.004 0.000 1.153 197 R CA 2.489 58.587 56.100 -0.004 0.000 0.971 197 R CB -0.557 29.740 30.300 -0.004 0.000 0.878 197 R HN 0.550 nan 8.270 nan 0.000 0.449 198 K N 0.689 121.087 120.400 -0.003 0.000 2.025 198 K HA -0.134 4.186 4.320 0.000 0.000 0.207 198 K C 2.031 178.629 176.600 -0.002 0.000 1.049 198 K CA 1.445 57.731 56.287 -0.002 0.000 0.933 198 K CB -0.445 32.053 32.500 -0.002 0.000 0.714 198 K HN 0.120 nan 8.250 nan 0.000 0.438 199 L N 0.074 121.295 121.223 -0.002 0.000 1.955 199 L HA -0.075 4.265 4.340 0.000 0.000 0.213 199 L C 1.655 178.523 176.870 -0.003 0.000 1.072 199 L CA 1.736 56.575 54.840 -0.002 0.000 0.755 199 L CB -0.659 41.398 42.059 -0.002 0.000 0.888 199 L HN 0.791 nan 8.230 nan 0.000 0.432 200 G N -1.302 107.495 108.800 -0.005 0.000 2.665 200 G HA2 0.000 3.960 3.960 0.000 0.000 0.220 200 G HA3 0.000 3.960 3.960 0.000 0.000 0.220 200 G C -0.380 174.515 174.900 -0.009 0.000 1.002 200 G CA -0.685 44.412 45.100 -0.006 0.000 0.893 200 G HN 0.055 nan 8.290 nan 0.000 0.586 201 L N 0.992 122.208 121.223 -0.010 0.000 2.400 201 L HA 0.860 5.200 4.340 0.000 0.000 0.264 201 L C 0.640 177.502 176.870 -0.014 0.000 1.061 201 L CA -1.442 53.390 54.840 -0.014 0.000 0.799 201 L CB 1.612 43.661 42.059 -0.016 0.000 1.240 201 L HN 0.307 nan 8.230 nan 0.000 0.461 202 I N 0.681 121.240 120.570 -0.017 0.000 2.500 202 I HA 0.775 4.945 4.170 0.000 0.000 0.286 202 I C -0.738 175.368 176.117 -0.019 0.000 1.063 202 I CA -0.652 60.638 61.300 -0.016 0.000 1.062 202 I CB 1.919 39.909 38.000 -0.015 0.000 1.223 202 I HN 0.674 nan 8.210 nan 0.000 0.435 203 L N 0.000 121.213 121.223 -0.016 0.000 2.949 203 L HA 0.000 4.340 4.340 0.000 0.000 0.249 203 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 203 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502