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 1yar_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 0.000 174.747 174.700 0.078 0.000 1.109 1 T CA 0.000 62.143 62.100 0.072 0.000 1.349 1 T CB 0.000 68.912 68.868 0.073 0.000 0.612 2 T N 2.419 117.011 114.554 0.063 0.000 2.928 2 T HA 0.778 5.128 4.350 -0.000 0.000 0.296 2 T C -0.359 174.364 174.700 0.039 0.000 1.000 2 T CA -0.768 61.368 62.100 0.060 0.000 0.989 2 T CB 1.679 70.583 68.868 0.060 0.000 1.005 2 T HN 0.887 nan 8.240 nan 0.000 0.442 3 T N -0.305 114.270 114.554 0.035 0.000 2.906 3 T HA 0.862 5.212 4.350 -0.000 0.000 0.295 3 T C -1.185 173.513 174.700 -0.003 0.000 1.075 3 T CA -0.833 61.281 62.100 0.023 0.000 1.005 3 T CB 2.007 70.903 68.868 0.046 0.000 1.136 3 T HN 0.553 nan 8.240 nan 0.000 0.498 4 V N 0.568 120.475 119.914 -0.012 0.000 3.012 4 V HA 0.892 5.012 4.120 -0.000 0.000 0.307 4 V C -0.474 175.614 176.094 -0.011 0.000 1.166 4 V CA 0.073 62.347 62.300 -0.044 0.000 0.974 4 V CB 1.984 33.755 31.823 -0.087 0.000 1.040 4 V HN 1.521 nan 8.190 nan 0.000 0.428 5 G N 5.605 114.404 108.800 -0.002 0.000 2.687 5 G HA2 0.736 4.696 3.960 -0.000 0.000 0.301 5 G HA3 0.736 4.696 3.960 -0.000 0.000 0.301 5 G C -1.224 173.693 174.900 0.028 0.000 1.416 5 G CA -0.421 44.695 45.100 0.026 0.000 1.005 5 G HN 1.352 nan 8.290 nan 0.000 0.509 6 I N -0.248 120.346 120.570 0.039 0.000 2.785 6 I HA 0.874 5.044 4.170 -0.000 0.000 0.302 6 I C -0.142 176.029 176.117 0.091 0.000 1.069 6 I CA -0.964 60.379 61.300 0.071 0.000 1.045 6 I CB 2.783 40.846 38.000 0.105 0.000 1.236 6 I HN 0.499 nan 8.210 nan 0.000 0.429 7 T N 3.350 117.971 114.554 0.112 0.000 2.859 7 T HA 0.765 5.115 4.350 -0.000 0.000 0.281 7 T C -0.403 174.402 174.700 0.176 0.000 1.005 7 T CA -0.641 61.518 62.100 0.098 0.000 1.025 7 T CB 1.735 70.624 68.868 0.035 0.000 0.977 7 T HN 0.640 nan 8.240 nan 0.000 0.458 8 L N 1.170 122.451 121.223 0.097 0.000 2.183 8 L HA 0.530 4.870 4.340 -0.000 0.000 0.253 8 L C 1.672 178.556 176.870 0.024 0.000 1.048 8 L CA -1.477 53.405 54.840 0.070 0.000 0.890 8 L CB 1.248 43.329 42.059 0.036 0.000 1.476 8 L HN 0.632 nan 8.230 nan 0.000 0.455 9 K N 0.102 120.504 120.400 0.004 0.000 2.049 9 K HA -0.195 4.125 4.320 -0.000 0.000 0.219 9 K C -0.024 176.564 176.600 -0.020 0.000 1.056 9 K CA 2.048 58.329 56.287 -0.010 0.000 0.946 9 K CB -0.046 32.445 32.500 -0.015 0.000 0.723 9 K HN 0.503 nan 8.250 nan 0.000 0.453 10 D N -1.324 119.066 120.400 -0.017 0.000 2.740 10 D HA 0.298 4.938 4.640 -0.000 0.000 0.301 10 D C -1.038 175.256 176.300 -0.011 0.000 1.408 10 D CA 0.070 54.057 54.000 -0.022 0.000 0.808 10 D CB 1.192 41.981 40.800 -0.019 0.000 1.128 10 D HN 0.196 nan 8.370 nan 0.000 0.465 11 A N -0.067 122.750 122.820 -0.004 0.000 2.587 11 A HA 0.690 5.010 4.320 -0.000 0.000 0.293 11 A C -1.081 176.514 177.584 0.019 0.000 1.087 11 A CA -0.553 51.490 52.037 0.010 0.000 0.692 11 A CB 1.821 20.825 19.000 0.007 0.000 1.291 11 A HN -0.066 nan 8.150 nan 0.000 0.407 12 V N 1.527 121.459 119.914 0.029 0.000 2.604 12 V HA 0.562 4.682 4.120 -0.000 0.000 0.305 12 V C -0.621 175.484 176.094 0.018 0.000 1.043 12 V CA -0.272 62.052 62.300 0.040 0.000 0.888 12 V CB 1.594 33.457 31.823 0.068 0.000 0.995 12 V HN 0.699 nan 8.190 nan 0.000 0.429 13 I N 5.030 125.612 120.570 0.020 0.000 2.436 13 I HA 0.558 4.728 4.170 -0.000 0.000 0.289 13 I C -0.424 175.693 176.117 0.001 0.000 1.010 13 I CA -0.291 61.005 61.300 -0.007 0.000 1.098 13 I CB 1.793 39.790 38.000 -0.004 0.000 1.266 13 I HN 0.422 nan 8.210 nan 0.000 0.434 14 M N 5.368 124.958 119.600 -0.018 0.000 2.530 14 M HA 0.855 5.335 4.480 -0.000 0.000 0.307 14 M C -0.747 175.543 176.300 -0.017 0.000 1.161 14 M CA -0.606 54.696 55.300 0.005 0.000 0.903 14 M CB 2.613 35.242 32.600 0.049 0.000 1.711 14 M HN 0.660 nan 8.290 nan 0.000 0.451 15 A N 1.141 123.955 122.820 -0.009 0.000 2.594 15 A HA 0.934 5.254 4.320 -0.000 0.000 0.295 15 A C -0.722 176.856 177.584 -0.011 0.000 1.071 15 A CA -0.572 51.453 52.037 -0.020 0.000 0.685 15 A CB 1.861 20.844 19.000 -0.029 0.000 1.285 15 A HN 0.862 nan 8.150 nan 0.000 0.405 16 T N -1.414 113.130 114.554 -0.017 0.000 2.787 16 T HA 0.767 5.117 4.350 -0.000 0.000 0.297 16 T C -0.267 174.426 174.700 -0.011 0.000 1.221 16 T CA -0.212 61.884 62.100 -0.007 0.000 1.006 16 T CB 1.478 70.343 68.868 -0.005 0.000 1.328 16 T HN 1.014 nan 8.240 nan 0.000 0.509 17 E N 0.758 120.958 120.200 0.000 0.000 3.232 17 E HA 0.651 5.001 4.350 -0.000 0.000 0.248 17 E C 0.420 177.022 176.600 0.003 0.000 1.048 17 E CA -0.950 55.450 56.400 -0.000 0.000 1.204 17 E CB 0.628 30.332 29.700 0.006 0.000 1.535 17 E HN 0.648 nan 8.360 nan 0.000 0.567 18 R N -1.442 119.065 120.500 0.012 0.000 2.539 18 R HA 0.256 4.596 4.340 -0.000 0.000 0.342 18 R C -0.030 176.294 176.300 0.039 0.000 0.941 18 R CA -0.388 55.722 56.100 0.016 0.000 1.146 18 R CB 0.664 30.967 30.300 0.005 0.000 1.541 18 R HN 0.312 nan 8.270 nan 0.000 0.525 19 R N 1.641 122.167 120.500 0.044 0.000 2.389 19 R HA 0.230 4.570 4.340 -0.000 0.000 0.295 19 R C -0.796 175.548 176.300 0.072 0.000 1.075 19 R CA 0.085 56.220 56.100 0.057 0.000 1.005 19 R CB 0.825 31.153 30.300 0.048 0.000 0.987 19 R HN -0.188 nan 8.270 nan 0.000 0.452 20 V N 4.822 124.792 119.914 0.094 0.000 2.378 20 V HA 0.304 4.424 4.120 -0.000 0.000 0.288 20 V C 0.005 176.142 176.094 0.072 0.000 1.016 20 V CA -0.686 61.677 62.300 0.105 0.000 0.840 20 V CB 1.498 33.427 31.823 0.178 0.000 0.994 20 V HN 1.013 nan 8.190 nan 0.000 0.431 21 T N 2.004 116.595 114.554 0.062 0.000 2.950 21 T HA 0.773 5.123 4.350 -0.000 0.000 0.288 21 T C -0.411 174.313 174.700 0.040 0.000 1.035 21 T CA -0.779 61.353 62.100 0.054 0.000 1.028 21 T CB 2.149 71.063 68.868 0.075 0.000 1.109 21 T HN 0.568 nan 8.240 nan 0.000 0.514 22 M N 2.228 121.856 119.600 0.046 0.000 1.987 22 M HA 0.317 4.797 4.480 -0.000 0.000 0.298 22 M C -0.053 176.313 176.300 0.110 0.000 0.892 22 M CA -0.148 55.182 55.300 0.049 0.000 0.885 22 M CB -0.280 32.310 32.600 -0.017 0.000 1.469 22 M HN 1.059 nan 8.290 nan 0.000 0.389 23 E N 1.305 121.557 120.200 0.086 0.000 3.213 23 E HA -0.383 3.967 4.350 -0.000 0.000 0.374 23 E C 0.126 176.784 176.600 0.096 0.000 1.500 23 E CA 2.292 58.742 56.400 0.084 0.000 1.497 23 E CB -0.870 28.879 29.700 0.080 0.000 1.692 23 E HN 1.025 nan 8.360 nan 0.000 0.494 24 N N 1.140 119.897 118.700 0.095 0.000 2.515 24 N HA -0.007 4.733 4.740 -0.000 0.000 0.185 24 N C 0.558 176.147 175.510 0.130 0.000 1.109 24 N CA 0.319 53.417 53.050 0.080 0.000 0.903 24 N CB -0.014 38.492 38.487 0.032 0.000 0.969 24 N HN 0.239 nan 8.380 nan 0.000 0.450 25 F N 1.667 121.614 119.950 -0.005 0.000 2.413 25 F HA 0.328 4.855 4.527 -0.000 0.000 0.359 25 F C -0.148 175.636 175.800 -0.027 0.000 1.122 25 F CA -1.340 56.649 58.000 -0.018 0.000 1.160 25 F CB 0.509 39.496 39.000 -0.022 0.000 1.146 25 F HN -0.063 nan 8.300 nan 0.000 0.514 26 I N 8.379 129.192 120.570 0.405 0.000 2.372 26 I HA -0.038 4.132 4.170 -0.000 0.000 0.298 26 I C 0.815 176.971 176.117 0.066 0.000 1.137 26 I CA 0.196 61.601 61.300 0.175 0.000 1.314 26 I CB 0.712 38.784 38.000 0.119 0.000 1.444 26 I HN 0.827 nan 8.210 nan 0.000 0.541 27 M N 4.190 123.668 119.600 -0.203 0.000 2.123 27 M HA -0.004 4.476 4.480 -0.000 0.000 0.263 27 M C 0.353 176.231 176.300 -0.703 0.000 1.069 27 M CA 1.413 56.346 55.300 -0.613 0.000 1.133 27 M CB -0.044 32.136 32.600 -0.701 0.000 1.356 27 M HN 0.447 nan 8.290 nan 0.000 0.415 28 H N -0.276 118.779 119.070 -0.026 0.000 2.759 28 H HA 0.316 4.872 4.556 -0.000 0.000 0.354 28 H C -0.279 175.056 175.328 0.012 0.000 1.074 28 H CA -0.480 55.564 56.048 -0.006 0.000 1.226 28 H CB 1.270 31.026 29.762 -0.011 0.000 1.648 28 H HN 0.109 nan 8.280 nan 0.000 0.529 29 K N 0.857 121.330 120.400 0.122 0.000 2.379 29 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 29 K C 0.571 177.210 176.600 0.064 0.000 1.031 29 K CA 0.232 56.564 56.287 0.075 0.000 1.037 29 K CB 0.830 33.362 32.500 0.053 0.000 0.824 29 K HN 0.338 nan 8.250 nan 0.000 0.516 30 N N 1.104 119.849 118.700 0.076 0.000 2.646 30 N HA 0.085 4.825 4.740 -0.000 0.000 0.303 30 N C -0.659 174.863 175.510 0.019 0.000 1.921 30 N CA -0.033 53.040 53.050 0.037 0.000 0.872 30 N CB 1.117 39.620 38.487 0.027 0.000 1.327 30 N HN 0.090 nan 8.380 nan 0.000 0.492 31 G N 0.645 109.463 108.800 0.029 0.000 2.606 31 G HA2 0.118 4.078 3.960 -0.000 0.000 0.252 31 G HA3 0.118 4.078 3.960 -0.000 0.000 0.252 31 G C -0.262 174.630 174.900 -0.014 0.000 1.206 31 G CA -0.180 44.924 45.100 0.007 0.000 0.861 31 G HN 0.239 nan 8.290 nan 0.000 0.561 32 K N -0.118 120.270 120.400 -0.019 0.000 2.244 32 K HA 0.420 4.740 4.320 -0.000 0.000 0.260 32 K C 0.123 176.643 176.600 -0.133 0.000 0.951 32 K CA -0.647 55.553 56.287 -0.144 0.000 0.826 32 K CB 0.902 33.270 32.500 -0.221 0.000 1.108 32 K HN 0.425 nan 8.250 nan 0.000 0.433 33 K N 3.265 123.535 120.400 -0.218 0.000 2.477 33 K HA 0.145 4.465 4.320 -0.000 0.000 0.208 33 K C -0.713 175.841 176.600 -0.078 0.000 1.117 33 K CA -0.335 55.941 56.287 -0.017 0.000 1.039 33 K CB 0.661 33.183 32.500 0.036 0.000 0.937 33 K HN 0.300 nan 8.250 nan 0.000 0.570 34 L N 0.776 121.749 121.223 -0.416 0.000 2.381 34 L HA 0.564 4.904 4.340 -0.000 0.000 0.274 34 L C -1.691 174.877 176.870 -0.503 0.000 0.988 34 L CA -0.522 54.180 54.840 -0.230 0.000 0.824 34 L CB 0.839 42.840 42.059 -0.097 0.000 1.263 34 L HN -0.123 nan 8.230 nan 0.000 0.410 35 F N 2.414 122.409 119.950 0.076 0.000 2.578 35 F HA 0.464 4.991 4.527 -0.000 0.000 0.311 35 F C -0.118 175.609 175.800 -0.123 0.000 1.094 35 F CA -0.545 57.451 58.000 -0.006 0.000 0.923 35 F CB 1.958 40.937 39.000 -0.035 0.000 1.230 35 F HN 0.480 nan 8.300 nan 0.000 0.450 36 Q N 3.710 123.376 119.800 -0.224 0.000 2.295 36 Q HA 0.363 4.703 4.340 -0.000 0.000 0.259 36 Q C 0.429 176.278 176.000 -0.253 0.000 0.976 36 Q CA -0.072 55.316 55.803 -0.692 0.000 0.923 36 Q CB 0.847 28.906 28.738 -1.131 0.000 1.185 36 Q HN 0.881 nan 8.270 nan 0.000 0.410 37 I N -0.252 120.213 120.570 -0.175 0.000 4.181 37 I HA 0.487 4.657 4.170 -0.000 0.000 0.331 37 I C -0.132 175.922 176.117 -0.104 0.000 1.312 37 I CA -0.191 61.046 61.300 -0.106 0.000 1.146 37 I CB 0.679 38.643 38.000 -0.060 0.000 1.074 37 I HN 0.387 nan 8.210 nan 0.000 0.402 38 D N -0.045 120.288 120.400 -0.112 0.000 2.677 38 D HA 0.266 4.906 4.640 -0.000 0.000 0.298 38 D C 0.741 176.972 176.300 -0.114 0.000 1.250 38 D CA -0.068 53.886 54.000 -0.077 0.000 0.888 38 D CB 1.949 42.743 40.800 -0.010 0.000 1.397 38 D HN -0.138 nan 8.370 nan 0.000 0.461 39 T N -0.183 114.298 114.554 -0.121 0.000 2.665 39 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 39 T C 0.837 175.254 174.700 -0.472 0.000 1.035 39 T CA 1.638 63.539 62.100 -0.331 0.000 1.151 39 T CB -0.313 68.322 68.868 -0.387 0.000 0.862 39 T HN 0.391 nan 8.240 nan 0.000 0.438 40 Y N 0.945 121.296 120.300 0.084 0.000 2.713 40 Y HA 0.402 4.952 4.550 -0.000 0.000 0.269 40 Y C 0.158 176.147 175.900 0.149 0.000 1.106 40 Y CA -0.719 57.459 58.100 0.129 0.000 1.174 40 Y CB 0.283 38.804 38.460 0.102 0.000 1.186 40 Y HN -0.017 nan 8.280 nan 0.000 0.555 41 T N 0.029 114.707 114.554 0.207 0.000 2.881 41 T HA 0.696 5.046 4.350 -0.000 0.000 0.290 41 T C 0.217 175.002 174.700 0.142 0.000 1.000 41 T CA -0.790 61.415 62.100 0.176 0.000 0.978 41 T CB 1.791 70.719 68.868 0.100 0.000 0.997 41 T HN 0.389 nan 8.240 nan 0.000 0.443 42 G N 1.566 110.509 108.800 0.238 0.000 2.537 42 G HA2 0.794 4.754 3.960 -0.000 0.000 0.308 42 G HA3 0.794 4.754 3.960 -0.000 0.000 0.308 42 G C -1.426 173.589 174.900 0.191 0.000 1.237 42 G CA -0.812 44.445 45.100 0.261 0.000 0.968 42 G HN 0.721 nan 8.290 nan 0.000 0.481 43 M N 1.132 120.849 119.600 0.196 0.000 2.378 43 M HA 0.533 5.013 4.480 -0.000 0.000 0.289 43 M C -0.360 176.071 176.300 0.217 0.000 1.136 43 M CA -0.594 54.810 55.300 0.174 0.000 0.917 43 M CB 2.411 35.085 32.600 0.124 0.000 1.669 43 M HN 0.733 nan 8.290 nan 0.000 0.461 44 T N 2.379 117.035 114.554 0.169 0.000 2.945 44 T HA 0.815 5.164 4.350 -0.000 0.000 0.286 44 T C -0.359 174.434 174.700 0.156 0.000 1.025 44 T CA -0.830 61.369 62.100 0.165 0.000 1.039 44 T CB 1.246 70.178 68.868 0.108 0.000 1.068 44 T HN 0.705 nan 8.240 nan 0.000 0.497 45 I N -0.775 119.897 120.570 0.170 0.000 2.545 45 I HA 0.915 5.085 4.170 -0.000 0.000 0.292 45 I C -0.621 175.563 176.117 0.113 0.000 1.040 45 I CA -1.492 59.890 61.300 0.137 0.000 1.068 45 I CB 1.760 39.857 38.000 0.162 0.000 1.251 45 I HN 0.981 nan 8.210 nan 0.000 0.424 46 A N 3.684 126.558 122.820 0.090 0.000 2.556 46 A HA 1.025 5.345 4.320 -0.000 0.000 0.294 46 A C 0.040 177.669 177.584 0.075 0.000 1.091 46 A CA -0.127 51.959 52.037 0.082 0.000 0.704 46 A CB 1.199 20.246 19.000 0.079 0.000 1.300 46 A HN 2.040 nan 8.150 nan 0.000 0.406 47 G N -0.830 108.013 108.800 0.071 0.000 2.445 47 G HA2 0.301 4.261 3.960 -0.000 0.000 0.212 47 G HA3 0.301 4.261 3.960 -0.000 0.000 0.212 47 G C -0.642 174.297 174.900 0.065 0.000 1.217 47 G CA -0.168 44.971 45.100 0.065 0.000 1.002 47 G HN 2.024 nan 8.290 nan 0.000 0.574 48 L N 1.357 122.618 121.223 0.063 0.000 2.500 48 L HA 0.457 4.797 4.340 -0.000 0.000 0.272 48 L C 1.885 178.792 176.870 0.062 0.000 1.149 48 L CA 0.710 55.585 54.840 0.058 0.000 0.897 48 L CB 1.040 43.131 42.059 0.054 0.000 1.178 48 L HN 0.735 nan 8.230 nan 0.000 0.473 49 V N 5.410 125.359 119.914 0.058 0.000 2.255 49 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 49 V C 2.203 178.325 176.094 0.047 0.000 1.051 49 V CA 2.298 64.632 62.300 0.057 0.000 1.018 49 V CB -1.464 30.392 31.823 0.055 0.000 0.641 49 V HN 1.040 nan 8.190 nan 0.000 0.445 50 G N -0.474 108.351 108.800 0.042 0.000 2.440 50 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 50 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 50 G C 1.253 176.188 174.900 0.058 0.000 1.154 50 G CA 1.162 46.285 45.100 0.038 0.000 0.767 50 G HN 0.510 nan 8.290 nan 0.000 0.552 51 D N 0.913 121.365 120.400 0.086 0.000 2.097 51 D HA -0.032 4.608 4.640 -0.000 0.000 0.195 51 D C 2.848 179.217 176.300 0.114 0.000 0.989 51 D CA 1.336 55.439 54.000 0.171 0.000 0.827 51 D CB -0.531 40.391 40.800 0.204 0.000 0.966 51 D HN 0.299 nan 8.370 nan 0.000 0.456 52 A N 0.663 123.519 122.820 0.059 0.000 1.933 52 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 52 A C 2.115 179.662 177.584 -0.063 0.000 1.175 52 A CA 1.415 53.455 52.037 0.004 0.000 0.628 52 A CB -0.586 18.437 19.000 0.039 0.000 0.814 52 A HN 0.228 nan 8.150 nan 0.000 0.444 53 Q N -0.534 119.238 119.800 -0.047 0.000 2.124 53 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 53 Q C 2.130 178.064 176.000 -0.111 0.000 0.977 53 Q CA 1.499 57.235 55.803 -0.112 0.000 0.850 53 Q CB -0.365 28.339 28.738 -0.055 0.000 0.901 53 Q HN 0.482 nan 8.270 nan 0.000 0.429 54 V N 1.296 121.188 119.914 -0.038 0.000 2.287 54 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 54 V C 2.186 178.245 176.094 -0.057 0.000 1.053 54 V CA 1.686 63.980 62.300 -0.010 0.000 1.027 54 V CB -0.495 31.378 31.823 0.083 0.000 0.646 54 V HN 0.359 nan 8.190 nan 0.000 0.447 55 L N -0.715 120.427 121.223 -0.134 0.000 2.093 55 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 55 L C 2.455 179.245 176.870 -0.133 0.000 1.085 55 L CA 0.967 55.694 54.840 -0.189 0.000 0.755 55 L CB -0.646 41.236 42.059 -0.296 0.000 0.904 55 L HN 0.201 nan 8.230 nan 0.000 0.435 56 V N -0.017 119.769 119.914 -0.213 0.000 2.287 56 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 56 V C 2.643 178.594 176.094 -0.238 0.000 1.053 56 V CA 1.860 63.965 62.300 -0.325 0.000 1.027 56 V CB -0.658 30.733 31.823 -0.719 0.000 0.646 56 V HN 0.430 nan 8.190 nan 0.000 0.447 57 R N -1.275 119.115 120.500 -0.183 0.000 2.081 57 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 57 R C 2.334 178.592 176.300 -0.070 0.000 1.131 57 R CA 2.140 58.172 56.100 -0.115 0.000 0.960 57 R CB -0.583 29.674 30.300 -0.071 0.000 0.856 57 R HN 0.637 nan 8.270 nan 0.000 0.436 58 Y N 1.101 121.326 120.300 -0.126 0.000 2.145 58 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 58 Y C 2.318 178.156 175.900 -0.105 0.000 1.145 58 Y CA 1.535 59.573 58.100 -0.103 0.000 1.148 58 Y CB -0.046 38.347 38.460 -0.112 0.000 0.981 58 Y HN -0.103 nan 8.280 nan 0.000 0.507 59 M N 0.553 120.114 119.600 -0.066 0.000 2.117 59 M HA -0.221 4.259 4.480 -0.000 0.000 0.262 59 M C 1.996 178.181 176.300 -0.192 0.000 1.065 59 M CA 1.685 56.907 55.300 -0.130 0.000 1.114 59 M CB -1.103 31.461 32.600 -0.060 0.000 1.361 59 M HN 0.252 nan 8.290 nan 0.000 0.408 60 K N -0.051 120.247 120.400 -0.170 0.000 2.063 60 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 60 K C 2.102 178.600 176.600 -0.169 0.000 1.048 60 K CA 1.647 57.844 56.287 -0.150 0.000 0.928 60 K CB -0.261 32.161 32.500 -0.130 0.000 0.713 60 K HN 0.325 nan 8.250 nan 0.000 0.442 61 A N 1.249 123.934 122.820 -0.226 0.000 1.873 61 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 61 A C 2.097 179.516 177.584 -0.276 0.000 1.186 61 A CA 1.730 53.627 52.037 -0.234 0.000 0.616 61 A CB -0.415 18.435 19.000 -0.250 0.000 0.823 61 A HN 0.270 nan 8.150 nan 0.000 0.442 62 E N 0.409 120.332 120.200 -0.462 0.000 2.106 62 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 62 E C 1.824 178.332 176.600 -0.153 0.000 0.984 62 E CA 1.172 57.341 56.400 -0.385 0.000 0.806 62 E CB -0.400 28.934 29.700 -0.610 0.000 0.750 62 E HN 0.573 nan 8.360 nan 0.000 0.458 63 L N 0.264 121.397 121.223 -0.150 0.000 2.156 63 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 63 L C 2.626 179.493 176.870 -0.005 0.000 1.095 63 L CA 1.489 56.288 54.840 -0.067 0.000 0.770 63 L CB -0.558 41.449 42.059 -0.088 0.000 0.914 63 L HN 0.297 nan 8.230 nan 0.000 0.439 64 E N 0.850 121.021 120.200 -0.048 0.000 2.051 64 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 64 E C 2.250 178.846 176.600 -0.006 0.000 0.991 64 E CA 1.232 57.614 56.400 -0.029 0.000 0.799 64 E CB -0.019 29.649 29.700 -0.054 0.000 0.748 64 E HN 0.251 nan 8.360 nan 0.000 0.449 65 L N 0.410 121.620 121.223 -0.021 0.000 2.012 65 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 65 L C 2.246 179.135 176.870 0.030 0.000 1.073 65 L CA 1.962 56.796 54.840 -0.010 0.000 0.748 65 L CB -0.937 41.103 42.059 -0.030 0.000 0.891 65 L HN 0.297 nan 8.230 nan 0.000 0.431 66 Y N 0.228 120.492 120.300 -0.060 0.000 2.181 66 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 66 Y C 2.914 178.798 175.900 -0.026 0.000 1.146 66 Y CA 2.199 60.275 58.100 -0.040 0.000 1.164 66 Y CB -0.228 38.208 38.460 -0.042 0.000 0.982 66 Y HN 0.206 nan 8.280 nan 0.000 0.515 67 R N 0.161 120.769 120.500 0.179 0.000 2.081 67 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 67 R C 2.084 178.384 176.300 -0.001 0.000 1.131 67 R CA 1.874 58.034 56.100 0.101 0.000 0.960 67 R CB -0.449 29.904 30.300 0.089 0.000 0.856 67 R HN 0.459 nan 8.270 nan 0.000 0.436 68 L N 0.200 121.414 121.223 -0.016 0.000 2.109 68 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 68 L C 2.577 179.405 176.870 -0.069 0.000 1.086 68 L CA 1.344 56.163 54.840 -0.035 0.000 0.760 68 L CB -0.400 41.642 42.059 -0.029 0.000 0.910 68 L HN 0.290 nan 8.230 nan 0.000 0.437 69 Q N -0.287 119.447 119.800 -0.111 0.000 2.079 69 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 69 Q C 2.168 178.047 176.000 -0.202 0.000 0.974 69 Q CA 1.323 57.033 55.803 -0.154 0.000 0.840 69 Q CB 0.050 28.676 28.738 -0.188 0.000 0.898 69 Q HN 0.241 nan 8.270 nan 0.000 0.430 70 R N -0.169 120.152 120.500 -0.297 0.000 2.280 70 R HA 0.156 4.496 4.340 -0.000 0.000 0.195 70 R C 0.118 176.345 176.300 -0.122 0.000 0.935 70 R CA 0.153 56.084 56.100 -0.281 0.000 1.033 70 R CB 0.300 30.298 30.300 -0.503 0.000 0.964 70 R HN 0.092 nan 8.270 nan 0.000 0.489 71 R N -1.124 119.329 120.500 -0.079 0.000 3.863 71 R HA -0.147 4.193 4.340 -0.000 0.000 0.313 71 R C -0.841 175.466 176.300 0.012 0.000 1.202 71 R CA 1.118 57.205 56.100 -0.023 0.000 0.852 71 R CB -2.192 28.095 30.300 -0.022 0.000 1.292 71 R HN 0.206 nan 8.270 nan 0.000 0.519 72 V N -4.010 115.923 119.914 0.032 0.000 3.049 72 V HA 0.476 4.596 4.120 -0.000 0.000 0.309 72 V C 0.013 176.203 176.094 0.160 0.000 1.148 72 V CA -1.449 60.903 62.300 0.087 0.000 0.990 72 V CB 2.316 34.189 31.823 0.083 0.000 1.039 72 V HN 0.144 nan 8.190 nan 0.000 0.430 73 N N 2.107 120.909 118.700 0.171 0.000 2.479 73 N HA 0.355 5.095 4.740 -0.000 0.000 0.257 73 N C -0.050 175.580 175.510 0.199 0.000 1.232 73 N CA -0.180 52.984 53.050 0.191 0.000 0.920 73 N CB 0.567 39.169 38.487 0.192 0.000 1.105 73 N HN 0.931 nan 8.380 nan 0.000 0.444 74 M N 2.683 122.346 119.600 0.106 0.000 2.284 74 M HA 0.096 4.576 4.480 -0.000 0.000 0.351 74 M C -2.174 174.078 176.300 -0.079 0.000 1.443 74 M CA -1.019 54.167 55.300 -0.189 0.000 1.031 74 M CB 0.486 32.732 32.600 -0.590 0.000 1.893 74 M HN 0.326 nan 8.290 nan 0.000 0.456 75 P HA -0.056 nan 4.420 nan 0.000 0.267 75 P C 0.596 177.840 177.300 -0.093 0.000 1.200 75 P CA -0.276 62.803 63.100 -0.036 0.000 0.772 75 P CB 0.331 32.006 31.700 -0.042 0.000 0.855 76 I N 1.927 122.477 120.570 -0.033 0.000 2.264 76 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 76 I C 1.997 177.931 176.117 -0.304 0.000 1.111 76 I CA 1.736 63.011 61.300 -0.043 0.000 1.382 76 I CB -1.328 36.794 38.000 0.203 0.000 1.060 76 I HN 0.566 nan 8.210 nan 0.000 0.418 77 E N 0.918 120.900 120.200 -0.363 0.000 2.150 77 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 77 E C 2.306 178.626 176.600 -0.466 0.000 0.985 77 E CA 1.131 57.168 56.400 -0.605 0.000 0.814 77 E CB 0.109 29.655 29.700 -0.256 0.000 0.752 77 E HN 0.452 nan 8.360 nan 0.000 0.466 78 A N 0.304 122.944 122.820 -0.300 0.000 1.898 78 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 78 A C 2.356 179.769 177.584 -0.285 0.000 1.181 78 A CA 1.291 53.174 52.037 -0.258 0.000 0.620 78 A CB -0.584 18.274 19.000 -0.237 0.000 0.819 78 A HN 0.207 nan 8.150 nan 0.000 0.442 79 V N -0.044 119.694 119.914 -0.295 0.000 2.287 79 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 79 V C 3.041 178.980 176.094 -0.259 0.000 1.053 79 V CA 2.080 64.233 62.300 -0.245 0.000 1.027 79 V CB -1.293 30.422 31.823 -0.180 0.000 0.646 79 V HN 0.611 nan 8.190 nan 0.000 0.447 80 A N -0.488 122.081 122.820 -0.418 0.000 1.930 80 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 80 A C 2.386 179.796 177.584 -0.292 0.000 1.175 80 A CA 2.333 54.110 52.037 -0.433 0.000 0.627 80 A CB -0.867 17.571 19.000 -0.937 0.000 0.815 80 A HN 0.508 nan 8.150 nan 0.000 0.443 81 T N 0.139 114.518 114.554 -0.291 0.000 2.777 81 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 81 T C 1.842 176.466 174.700 -0.126 0.000 1.040 81 T CA 1.416 63.409 62.100 -0.178 0.000 1.141 81 T CB -0.371 68.401 68.868 -0.161 0.000 0.868 81 T HN 0.335 nan 8.240 nan 0.000 0.444 82 L N 1.182 122.326 121.223 -0.132 0.000 1.989 82 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 82 L C 2.192 179.017 176.870 -0.075 0.000 1.071 82 L CA 1.676 56.465 54.840 -0.084 0.000 0.749 82 L CB -0.866 41.145 42.059 -0.079 0.000 0.890 82 L HN 0.230 nan 8.230 nan 0.000 0.431 83 L N -1.025 120.142 121.223 -0.093 0.000 2.042 83 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 83 L C 2.515 179.336 176.870 -0.082 0.000 1.076 83 L CA 1.552 56.336 54.840 -0.094 0.000 0.749 83 L CB -0.649 41.355 42.059 -0.093 0.000 0.893 83 L HN 0.303 nan 8.230 nan 0.000 0.432 84 S N -0.125 115.529 115.700 -0.078 0.000 2.351 84 S HA -0.186 4.284 4.470 -0.000 0.000 0.220 84 S C 1.722 176.293 174.600 -0.048 0.000 1.035 84 S CA 1.526 59.693 58.200 -0.056 0.000 1.031 84 S CB -0.439 62.726 63.200 -0.058 0.000 0.928 84 S HN 0.456 nan 8.310 nan 0.000 0.433 85 N N 1.405 120.075 118.700 -0.051 0.000 2.036 85 N HA -0.084 4.656 4.740 -0.000 0.000 0.195 85 N C 1.748 177.235 175.510 -0.039 0.000 1.037 85 N CA 1.388 54.414 53.050 -0.040 0.000 0.855 85 N CB -0.484 37.981 38.487 -0.036 0.000 1.033 85 N HN 0.410 nan 8.380 nan 0.000 0.423 86 M N -0.001 119.564 119.600 -0.058 0.000 2.080 86 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 86 M C 1.766 178.065 176.300 -0.002 0.000 1.068 86 M CA 1.306 56.566 55.300 -0.067 0.000 1.109 86 M CB -0.242 32.261 32.600 -0.161 0.000 1.342 86 M HN 0.025 nan 8.290 nan 0.000 0.405 87 L N 0.238 121.456 121.223 -0.008 0.000 2.072 87 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 87 L C 2.220 179.105 176.870 0.024 0.000 1.079 87 L CA 1.605 56.482 54.840 0.063 0.000 0.752 87 L CB -1.284 40.790 42.059 0.025 0.000 0.906 87 L HN 0.428 nan 8.230 nan 0.000 0.436 88 N N -0.262 118.428 118.700 -0.017 0.000 2.188 88 N HA -0.213 4.527 4.740 -0.000 0.000 0.184 88 N C 1.763 177.245 175.510 -0.047 0.000 1.018 88 N CA 1.004 54.026 53.050 -0.047 0.000 0.858 88 N CB 0.143 38.602 38.487 -0.047 0.000 0.989 88 N HN 0.485 nan 8.380 nan 0.000 0.426 89 Q N 0.007 119.795 119.800 -0.021 0.000 2.197 89 Q HA -0.113 4.227 4.340 -0.000 0.000 0.207 89 Q C 1.437 177.431 176.000 -0.010 0.000 0.984 89 Q CA 1.433 57.230 55.803 -0.011 0.000 0.869 89 Q CB 0.137 28.872 28.738 -0.005 0.000 0.906 89 Q HN 0.395 nan 8.270 nan 0.000 0.426 90 V N -1.860 118.046 119.914 -0.014 0.000 3.043 90 V HA 0.146 4.266 4.120 -0.000 0.000 0.357 90 V C 1.210 177.260 176.094 -0.073 0.000 1.372 90 V CA -0.061 62.217 62.300 -0.037 0.000 1.214 90 V CB -0.059 31.719 31.823 -0.074 0.000 1.224 90 V HN 0.220 nan 8.190 nan 0.000 0.507 91 K N -0.170 120.152 120.400 -0.130 0.000 2.209 91 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 91 K C 1.475 177.900 176.600 -0.292 0.000 1.048 91 K CA 2.055 58.196 56.287 -0.243 0.000 0.940 91 K CB -0.610 31.671 32.500 -0.365 0.000 0.729 91 K HN 0.549 nan 8.250 nan 0.000 0.451 92 Y N 0.124 120.409 120.300 -0.026 0.000 2.523 92 Y HA 0.209 4.759 4.550 -0.000 0.000 0.279 92 Y C 0.939 176.812 175.900 -0.044 0.000 1.139 92 Y CA -0.194 57.888 58.100 -0.029 0.000 1.296 92 Y CB 0.518 38.964 38.460 -0.023 0.000 1.045 92 Y HN 0.008 nan 8.280 nan 0.000 0.538 93 M N 1.808 121.427 119.600 0.031 0.000 2.944 93 M HA 0.291 4.771 4.480 -0.000 0.000 0.235 93 M C -2.935 173.284 176.300 -0.136 0.000 1.188 93 M CA -1.480 53.795 55.300 -0.042 0.000 0.688 93 M CB 0.318 32.886 32.600 -0.054 0.000 1.406 93 M HN -0.130 nan 8.290 nan 0.000 0.479 94 P HA 0.226 nan 4.420 nan 0.000 0.276 94 P C -1.043 176.144 177.300 -0.188 0.000 1.252 94 P CA -0.212 62.813 63.100 -0.124 0.000 0.802 94 P CB 0.584 32.256 31.700 -0.046 0.000 1.035 95 Y N 0.446 120.725 120.300 -0.035 0.000 2.480 95 Y HA 0.153 4.703 4.550 -0.000 0.000 0.341 95 Y C 1.537 177.427 175.900 -0.018 0.000 1.031 95 Y CA -0.027 58.057 58.100 -0.028 0.000 1.295 95 Y CB 0.010 38.448 38.460 -0.037 0.000 1.162 95 Y HN 0.052 nan 8.280 nan 0.000 0.523 96 M N 6.297 125.966 119.600 0.116 0.000 3.596 96 M HA 0.236 4.716 4.480 -0.000 0.000 0.219 96 M C -0.755 175.594 176.300 0.080 0.000 1.471 96 M CA -0.229 55.115 55.300 0.072 0.000 1.644 96 M CB -0.853 31.774 32.600 0.045 0.000 1.083 96 M HN 0.452 nan 8.290 nan 0.000 0.579 97 V N -1.136 118.828 119.914 0.085 0.000 3.130 97 V HA 0.616 4.736 4.120 -0.000 0.000 0.310 97 V C -1.126 175.003 176.094 0.058 0.000 1.158 97 V CA -0.954 61.389 62.300 0.071 0.000 1.029 97 V CB 2.378 34.240 31.823 0.065 0.000 1.057 97 V HN 0.545 nan 8.190 nan 0.000 0.436 98 Q N 1.784 121.619 119.800 0.059 0.000 2.353 98 Q HA 0.781 5.121 4.340 -0.000 0.000 0.268 98 Q C -1.547 174.490 176.000 0.062 0.000 1.045 98 Q CA -0.627 55.211 55.803 0.059 0.000 0.811 98 Q CB 2.729 31.507 28.738 0.067 0.000 1.305 98 Q HN 0.750 nan 8.270 nan 0.000 0.447 99 L N 2.869 124.127 121.223 0.059 0.000 2.381 99 L HA 0.605 4.945 4.340 -0.000 0.000 0.268 99 L C -0.921 176.000 176.870 0.084 0.000 0.997 99 L CA -0.814 54.064 54.840 0.064 0.000 0.818 99 L CB 1.593 43.673 42.059 0.035 0.000 1.310 99 L HN 0.384 nan 8.230 nan 0.000 0.416 100 L N 3.126 124.408 121.223 0.097 0.000 2.329 100 L HA 0.666 5.006 4.340 -0.000 0.000 0.279 100 L C -0.727 176.220 176.870 0.129 0.000 1.014 100 L CA -0.890 54.020 54.840 0.116 0.000 0.814 100 L CB 2.220 44.342 42.059 0.105 0.000 1.257 100 L HN 0.260 nan 8.230 nan 0.000 0.424 101 V N 1.640 121.651 119.914 0.162 0.000 2.487 101 V HA 0.794 4.914 4.120 -0.000 0.000 0.298 101 V C 0.241 176.472 176.094 0.228 0.000 1.028 101 V CA -0.385 62.015 62.300 0.167 0.000 0.860 101 V CB 1.810 33.704 31.823 0.117 0.000 0.991 101 V HN 0.904 nan 8.190 nan 0.000 0.427 102 G N 2.001 110.924 108.800 0.206 0.000 2.620 102 G HA2 0.862 4.822 3.960 -0.000 0.000 0.301 102 G HA3 0.862 4.822 3.960 -0.000 0.000 0.301 102 G C -0.477 174.557 174.900 0.223 0.000 1.347 102 G CA -0.144 45.084 45.100 0.214 0.000 0.971 102 G HN 1.208 nan 8.290 nan 0.000 0.488 103 G N -0.508 108.432 108.800 0.233 0.000 2.342 103 G HA2 0.469 4.429 3.960 -0.000 0.000 0.297 103 G HA3 0.469 4.429 3.960 -0.000 0.000 0.297 103 G C -1.856 173.169 174.900 0.209 0.000 1.313 103 G CA -0.718 44.523 45.100 0.235 0.000 0.830 103 G HN 0.636 nan 8.290 nan 0.000 0.506 104 I N 1.762 122.448 120.570 0.193 0.000 2.436 104 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 104 I C -0.220 175.933 176.117 0.059 0.000 1.010 104 I CA -0.475 60.874 61.300 0.083 0.000 1.098 104 I CB 1.482 39.481 38.000 -0.001 0.000 1.266 104 I HN 0.864 nan 8.210 nan 0.000 0.434 105 D N 2.888 123.344 120.400 0.093 0.000 3.168 105 D HA 0.031 4.671 4.640 -0.000 0.000 0.219 105 D C 1.379 177.677 176.300 -0.003 0.000 1.310 105 D CA 0.436 54.466 54.000 0.050 0.000 1.348 105 D CB -0.232 40.642 40.800 0.124 0.000 0.925 105 D HN 0.440 nan 8.370 nan 0.000 0.185 106 T N -2.313 112.274 114.554 0.056 0.000 3.088 106 T HA 0.540 4.890 4.350 -0.000 0.000 0.259 106 T C 0.682 175.378 174.700 -0.007 0.000 1.122 106 T CA 0.263 62.375 62.100 0.020 0.000 1.095 106 T CB -0.166 68.729 68.868 0.045 0.000 0.930 106 T HN 0.563 nan 8.240 nan 0.000 0.508 107 A N 1.116 123.918 122.820 -0.030 0.000 2.609 107 A HA 0.743 5.063 4.320 -0.000 0.000 0.291 107 A C -3.259 174.091 177.584 -0.390 0.000 1.096 107 A CA -2.000 49.925 52.037 -0.187 0.000 0.684 107 A CB 0.886 19.767 19.000 -0.198 0.000 1.282 107 A HN 0.056 nan 8.150 nan 0.000 0.412 108 P HA 0.465 nan 4.420 nan 0.000 0.275 108 P C -1.104 175.857 177.300 -0.564 0.000 1.227 108 P CA 0.394 63.319 63.100 -0.292 0.000 0.781 108 P CB 0.397 32.018 31.700 -0.130 0.000 0.906 109 H N -0.111 118.991 119.070 0.054 0.000 2.974 109 H HA 0.444 5.000 4.556 -0.000 0.000 0.366 109 H C -1.154 174.186 175.328 0.020 0.000 1.155 109 H CA -0.674 55.378 56.048 0.006 0.000 1.186 109 H CB 1.737 31.592 29.762 0.155 0.000 1.799 109 H HN 0.065 nan 8.280 nan 0.000 0.541 110 V N 3.530 123.440 119.914 -0.006 0.000 2.531 110 V HA 0.353 4.473 4.120 -0.000 0.000 0.301 110 V C -0.901 175.082 176.094 -0.185 0.000 1.034 110 V CA -0.590 61.720 62.300 0.017 0.000 0.865 110 V CB 1.451 33.277 31.823 0.005 0.000 0.995 110 V HN 0.472 nan 8.190 nan 0.000 0.424 111 F N 1.618 121.603 119.950 0.059 0.000 2.508 111 F HA 0.618 5.145 4.527 -0.000 0.000 0.325 111 F C 0.597 176.417 175.800 0.033 0.000 1.090 111 F CA -0.432 57.587 58.000 0.033 0.000 0.945 111 F CB 2.349 41.356 39.000 0.013 0.000 1.156 111 F HN 0.337 nan 8.300 nan 0.000 0.463 112 S N 3.497 119.312 115.700 0.190 0.000 2.451 112 S HA 0.754 5.224 4.470 -0.000 0.000 0.301 112 S C -0.729 173.948 174.600 0.127 0.000 1.116 112 S CA -0.473 57.808 58.200 0.135 0.000 1.093 112 S CB 0.888 64.147 63.200 0.097 0.000 1.017 112 S HN 0.350 nan 8.310 nan 0.000 0.482 113 I N 3.069 123.696 120.570 0.094 0.000 2.466 113 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 113 I C -0.359 175.784 176.117 0.043 0.000 1.026 113 I CA -0.702 60.633 61.300 0.059 0.000 1.078 113 I CB 1.940 39.959 38.000 0.031 0.000 1.249 113 I HN 0.581 nan 8.210 nan 0.000 0.429 114 D N 4.824 125.243 120.400 0.032 0.000 2.437 114 D HA 0.486 5.126 4.640 -0.000 0.000 0.259 114 D C 0.917 177.229 176.300 0.020 0.000 1.118 114 D CA -0.689 53.327 54.000 0.026 0.000 1.017 114 D CB 1.132 41.944 40.800 0.020 0.000 1.120 114 D HN 0.484 nan 8.370 nan 0.000 0.541 115 A N -0.446 122.388 122.820 0.023 0.000 2.172 115 A HA 0.260 4.580 4.320 -0.000 0.000 0.216 115 A C 1.729 179.316 177.584 0.006 0.000 1.154 115 A CA 1.224 53.280 52.037 0.031 0.000 0.701 115 A CB -0.888 18.132 19.000 0.034 0.000 0.789 115 A HN 0.656 nan 8.150 nan 0.000 0.465 116 A N -1.877 120.931 122.820 -0.019 0.000 2.423 116 A HA 0.468 4.788 4.320 -0.000 0.000 0.246 116 A C 1.556 179.115 177.584 -0.040 0.000 1.278 116 A CA 0.886 52.892 52.037 -0.053 0.000 0.903 116 A CB -0.715 18.239 19.000 -0.075 0.000 0.997 116 A HN 1.716 nan 8.150 nan 0.000 0.510 117 G N -1.093 107.696 108.800 -0.018 0.000 2.148 117 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.254 117 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.254 117 G C 0.684 175.575 174.900 -0.015 0.000 0.981 117 G CA 0.186 45.274 45.100 -0.020 0.000 0.670 117 G HN 1.444 nan 8.290 nan 0.000 0.528 118 G N -0.162 108.633 108.800 -0.007 0.000 2.361 118 G HA2 0.533 4.492 3.960 -0.000 0.000 0.260 118 G HA3 0.533 4.492 3.960 -0.000 0.000 0.260 118 G C 0.078 174.993 174.900 0.025 0.000 1.261 118 G CA 0.980 46.082 45.100 0.004 0.000 0.897 118 G HN 1.230 nan 8.290 nan 0.000 0.499 119 S N 1.265 116.990 115.700 0.042 0.000 2.561 119 S HA 0.627 5.097 4.470 -0.000 0.000 0.303 119 S C -0.713 173.975 174.600 0.146 0.000 1.110 119 S CA -0.600 57.656 58.200 0.093 0.000 1.034 119 S CB 1.386 64.619 63.200 0.056 0.000 1.010 119 S HN 0.546 nan 8.310 nan 0.000 0.482 120 V N 4.675 124.690 119.914 0.168 0.000 2.638 120 V HA 0.477 4.597 4.120 -0.000 0.000 0.306 120 V C -0.031 176.085 176.094 0.036 0.000 1.052 120 V CA -0.886 61.477 62.300 0.105 0.000 0.885 120 V CB 1.739 33.578 31.823 0.027 0.000 0.999 120 V HN 0.938 nan 8.190 nan 0.000 0.424 121 E N 3.133 123.250 120.200 -0.138 0.000 2.354 121 E HA 0.340 4.690 4.350 -0.000 0.000 0.269 121 E C -1.168 175.247 176.600 -0.308 0.000 1.036 121 E CA -0.171 55.881 56.400 -0.579 0.000 0.876 121 E CB 1.035 30.222 29.700 -0.854 0.000 1.009 121 E HN 0.746 nan 8.360 nan 0.000 0.416 122 D N 2.364 122.582 120.400 -0.304 0.000 2.570 122 D HA 0.144 4.784 4.640 -0.000 0.000 0.244 122 D C 1.066 177.231 176.300 -0.225 0.000 1.178 122 D CA -0.523 53.337 54.000 -0.233 0.000 0.881 122 D CB 1.323 42.003 40.800 -0.200 0.000 1.453 122 D HN 0.550 nan 8.370 nan 0.000 0.447 123 I N -0.922 119.491 120.570 -0.261 0.000 2.439 123 I HA 0.037 4.207 4.170 -0.000 0.000 0.251 123 I C 0.122 176.127 176.117 -0.185 0.000 1.139 123 I CA 0.793 61.970 61.300 -0.206 0.000 1.438 123 I CB -0.255 37.632 38.000 -0.189 0.000 1.085 123 I HN 0.275 nan 8.210 nan 0.000 0.427 124 Y N -0.063 120.089 120.300 -0.246 0.000 2.609 124 Y HA 0.875 5.425 4.550 -0.000 0.000 0.336 124 Y C -0.918 174.906 175.900 -0.127 0.000 1.129 124 Y CA -1.443 56.512 58.100 -0.241 0.000 1.040 124 Y CB 0.664 38.871 38.460 -0.421 0.000 1.310 124 Y HN 0.082 nan 8.280 nan 0.000 0.460 125 A N 0.959 123.856 122.820 0.128 0.000 2.610 125 A HA 0.833 5.153 4.320 -0.000 0.000 0.291 125 A C -1.452 176.094 177.584 -0.063 0.000 1.086 125 A CA -0.276 51.823 52.037 0.103 0.000 0.677 125 A CB 1.610 20.672 19.000 0.103 0.000 1.278 125 A HN 1.242 nan 8.150 nan 0.000 0.414 126 S N -0.639 114.996 115.700 -0.108 0.000 2.546 126 S HA 0.865 5.335 4.470 -0.000 0.000 0.274 126 S C -0.436 174.216 174.600 0.087 0.000 1.121 126 S CA 0.351 58.472 58.200 -0.133 0.000 0.887 126 S CB 1.603 64.535 63.200 -0.448 0.000 1.094 126 S HN 1.969 nan 8.310 nan 0.000 0.474 127 T N 0.243 114.840 114.554 0.072 0.000 2.887 127 T HA 0.931 5.281 4.350 -0.000 0.000 0.292 127 T C 0.429 175.183 174.700 0.090 0.000 1.087 127 T CA -0.012 62.148 62.100 0.101 0.000 1.009 127 T CB 0.811 69.733 68.868 0.090 0.000 1.203 127 T HN 2.040 nan 8.240 nan 0.000 0.518 128 G N 0.657 109.512 108.800 0.091 0.000 2.712 128 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.683 128 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.683 128 G C 0.726 175.685 174.900 0.098 0.000 1.320 128 G CA 0.434 45.587 45.100 0.088 0.000 0.847 128 G HN 1.909 nan 8.290 nan 0.000 0.553 129 S N -1.029 114.732 115.700 0.102 0.000 2.419 129 S HA 0.042 4.512 4.470 -0.000 0.000 0.235 129 S C 2.397 177.108 174.600 0.185 0.000 1.019 129 S CA 2.040 60.313 58.200 0.121 0.000 0.982 129 S CB -0.301 62.971 63.200 0.121 0.000 0.789 129 S HN 2.162 nan 8.310 nan 0.000 0.490 130 G N 1.455 110.377 108.800 0.203 0.000 2.813 130 G HA2 0.047 4.007 3.960 -0.000 0.000 0.209 130 G HA3 0.047 4.007 3.960 -0.000 0.000 0.209 130 G C 1.516 176.581 174.900 0.274 0.000 1.150 130 G CA 0.592 45.891 45.100 0.331 0.000 0.785 130 G HN 0.709 nan 8.290 nan 0.000 0.535 131 S N 1.838 117.629 115.700 0.151 0.000 2.374 131 S HA -0.094 4.375 4.470 -0.000 0.000 0.227 131 S C 0.172 174.870 174.600 0.162 0.000 1.037 131 S CA 1.412 59.693 58.200 0.134 0.000 1.024 131 S CB -1.231 62.080 63.200 0.185 0.000 0.861 131 S HN 0.297 nan 8.310 nan 0.000 0.456 132 P HA -0.014 nan 4.420 nan 0.000 0.216 132 P C 0.960 178.163 177.300 -0.162 0.000 1.150 132 P CA 0.990 64.013 63.100 -0.128 0.000 0.837 132 P CB -0.251 31.190 31.700 -0.431 0.000 0.786 133 F N -0.930 119.073 119.950 0.088 0.000 2.146 133 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 133 F C 2.402 178.219 175.800 0.029 0.000 1.096 133 F CA 0.891 58.921 58.000 0.051 0.000 1.275 133 F CB -1.861 37.157 39.000 0.030 0.000 1.008 133 F HN -0.284 nan 8.300 nan 0.000 0.480 134 V N -0.780 119.233 119.914 0.166 0.000 2.282 134 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 134 V C 2.125 178.178 176.094 -0.069 0.000 1.057 134 V CA 1.930 64.227 62.300 -0.005 0.000 1.032 134 V CB -0.934 30.824 31.823 -0.109 0.000 0.645 134 V HN 0.281 nan 8.190 nan 0.000 0.447 135 Y N 1.259 121.566 120.300 0.012 0.000 2.274 135 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 135 Y C 2.483 178.390 175.900 0.012 0.000 1.145 135 Y CA 1.444 59.554 58.100 0.018 0.000 1.203 135 Y CB -1.059 37.420 38.460 0.033 0.000 0.984 135 Y HN 0.267 nan 8.280 nan 0.000 0.533 136 G N -0.645 108.249 108.800 0.156 0.000 2.421 136 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 136 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 136 G C 1.813 176.754 174.900 0.069 0.000 1.171 136 G CA 1.411 46.574 45.100 0.105 0.000 0.775 136 G HN 0.271 nan 8.290 nan 0.000 0.543 137 V N 1.115 121.055 119.914 0.044 0.000 2.295 137 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 137 V C 2.942 179.013 176.094 -0.040 0.000 1.049 137 V CA 1.637 63.940 62.300 0.005 0.000 1.024 137 V CB -0.542 31.277 31.823 -0.007 0.000 0.648 137 V HN 0.343 nan 8.190 nan 0.000 0.447 138 L N -0.572 120.575 121.223 -0.126 0.000 2.046 138 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 138 L C 2.751 179.555 176.870 -0.110 0.000 1.077 138 L CA 1.392 56.059 54.840 -0.288 0.000 0.747 138 L CB -0.760 40.807 42.059 -0.819 0.000 0.896 138 L HN 0.304 nan 8.230 nan 0.000 0.432 139 E N -0.261 119.966 120.200 0.045 0.000 2.085 139 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 139 E C 2.391 179.056 176.600 0.109 0.000 0.994 139 E CA 1.644 58.137 56.400 0.154 0.000 0.801 139 E CB -0.163 29.634 29.700 0.162 0.000 0.743 139 E HN 0.322 nan 8.360 nan 0.000 0.453 140 S N -0.329 115.411 115.700 0.067 0.000 2.414 140 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 140 S C 1.646 176.271 174.600 0.043 0.000 1.022 140 S CA 0.935 59.166 58.200 0.052 0.000 0.958 140 S CB 0.199 63.423 63.200 0.039 0.000 0.797 140 S HN 0.195 nan 8.310 nan 0.000 0.493 141 Q N -1.388 118.432 119.800 0.034 0.000 2.280 141 Q HA 0.242 4.582 4.340 -0.000 0.000 0.244 141 Q C -0.531 175.481 176.000 0.019 0.000 0.847 141 Q CA -0.314 55.497 55.803 0.015 0.000 0.945 141 Q CB 0.481 29.216 28.738 -0.005 0.000 1.115 141 Q HN 0.630 nan 8.270 nan 0.000 0.513 142 Y N 1.597 121.846 120.300 -0.085 0.000 2.526 142 Y HA 0.159 4.709 4.550 -0.000 0.000 0.330 142 Y C -0.406 175.493 175.900 -0.001 0.000 1.156 142 Y CA 0.280 58.331 58.100 -0.081 0.000 1.419 142 Y CB 0.862 39.215 38.460 -0.178 0.000 1.250 142 Y HN -0.200 nan 8.280 nan 0.000 0.540 143 S N 4.578 119.856 115.700 -0.704 0.000 2.532 143 S HA 0.251 4.721 4.470 -0.000 0.000 0.299 143 S C 0.440 174.516 174.600 -0.873 0.000 1.105 143 S CA -0.722 57.133 58.200 -0.575 0.000 1.018 143 S CB 1.306 64.347 63.200 -0.266 0.000 1.021 143 S HN 0.929 nan 8.310 nan 0.000 0.483 144 E N 2.473 122.374 120.200 -0.499 0.000 2.265 144 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 144 E C 0.943 177.451 176.600 -0.155 0.000 0.996 144 E CA 0.880 57.152 56.400 -0.212 0.000 0.832 144 E CB 0.114 29.837 29.700 0.037 0.000 0.756 144 E HN 0.568 nan 8.360 nan 0.000 0.491 145 K N -0.099 120.203 120.400 -0.163 0.000 2.444 145 K HA 0.103 4.423 4.320 -0.000 0.000 0.193 145 K C 0.398 176.929 176.600 -0.114 0.000 1.024 145 K CA -0.063 56.161 56.287 -0.105 0.000 1.077 145 K CB 0.173 32.625 32.500 -0.080 0.000 0.833 145 K HN 0.123 nan 8.250 nan 0.000 0.517 146 M N 1.883 121.381 119.600 -0.171 0.000 2.249 146 M HA -0.034 4.446 4.480 -0.000 0.000 0.340 146 M C 0.882 177.133 176.300 -0.082 0.000 1.166 146 M CA 0.299 55.518 55.300 -0.136 0.000 1.115 146 M CB 0.573 33.065 32.600 -0.179 0.000 1.606 146 M HN 0.118 nan 8.290 nan 0.000 0.448 147 T N -0.478 114.040 114.554 -0.061 0.000 2.788 147 T HA 0.185 4.535 4.350 -0.000 0.000 0.287 147 T C 1.136 175.815 174.700 -0.035 0.000 1.007 147 T CA -1.083 60.992 62.100 -0.041 0.000 1.005 147 T CB 0.782 69.630 68.868 -0.034 0.000 1.012 147 T HN 0.437 nan 8.240 nan 0.000 0.530 148 V N 1.280 121.179 119.914 -0.025 0.000 2.332 148 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 148 V C 2.527 178.606 176.094 -0.024 0.000 1.055 148 V CA 2.176 64.464 62.300 -0.021 0.000 1.038 148 V CB -0.852 30.961 31.823 -0.018 0.000 0.651 148 V HN 0.875 nan 8.190 nan 0.000 0.450 149 D N -0.264 120.120 120.400 -0.025 0.000 2.117 149 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 149 D C 2.243 178.526 176.300 -0.029 0.000 0.987 149 D CA 1.292 55.276 54.000 -0.026 0.000 0.829 149 D CB -0.163 40.623 40.800 -0.024 0.000 0.961 149 D HN 0.558 nan 8.370 nan 0.000 0.460 150 E N 0.015 120.195 120.200 -0.034 0.000 2.077 150 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 150 E C 2.176 178.753 176.600 -0.039 0.000 0.989 150 E CA 1.002 57.378 56.400 -0.040 0.000 0.800 150 E CB -0.197 29.471 29.700 -0.054 0.000 0.746 150 E HN 0.275 nan 8.360 nan 0.000 0.452 151 G N 0.688 109.468 108.800 -0.033 0.000 2.408 151 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 151 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 151 G C 1.723 176.616 174.900 -0.013 0.000 1.150 151 G CA 0.577 45.669 45.100 -0.014 0.000 0.776 151 G HN 0.107 nan 8.290 nan 0.000 0.542 152 V N 1.445 121.346 119.914 -0.021 0.000 2.295 152 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 152 V C 2.576 178.654 176.094 -0.027 0.000 1.049 152 V CA 2.187 64.471 62.300 -0.026 0.000 1.024 152 V CB -0.402 31.403 31.823 -0.031 0.000 0.648 152 V HN 0.269 nan 8.190 nan 0.000 0.447 153 D N -0.185 120.199 120.400 -0.026 0.000 2.144 153 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 153 D C 1.968 178.253 176.300 -0.026 0.000 0.984 153 D CA 1.198 55.183 54.000 -0.026 0.000 0.834 153 D CB -0.286 40.498 40.800 -0.026 0.000 0.955 153 D HN 0.365 nan 8.370 nan 0.000 0.465 154 L N 1.049 122.256 121.223 -0.027 0.000 1.994 154 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 154 L C 2.429 179.279 176.870 -0.034 0.000 1.071 154 L CA 1.518 56.342 54.840 -0.028 0.000 0.745 154 L CB -0.748 41.300 42.059 -0.019 0.000 0.892 154 L HN 0.063 nan 8.230 nan 0.000 0.431 155 V N -2.247 117.647 119.914 -0.033 0.000 2.490 155 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 155 V C 2.409 178.481 176.094 -0.035 0.000 1.061 155 V CA 1.969 64.244 62.300 -0.041 0.000 1.064 155 V CB -0.957 30.844 31.823 -0.036 0.000 0.670 155 V HN 0.463 nan 8.190 nan 0.000 0.461 156 I N -0.181 120.371 120.570 -0.030 0.000 2.252 156 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 156 I C 3.110 179.212 176.117 -0.025 0.000 1.102 156 I CA 1.641 62.925 61.300 -0.027 0.000 1.385 156 I CB -0.429 37.556 38.000 -0.025 0.000 1.064 156 I HN 0.195 nan 8.210 nan 0.000 0.414 157 R N 0.679 121.164 120.500 -0.025 0.000 2.081 157 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 157 R C 2.403 178.691 176.300 -0.019 0.000 1.131 157 R CA 1.622 57.709 56.100 -0.021 0.000 0.960 157 R CB -0.520 29.768 30.300 -0.020 0.000 0.856 157 R HN 0.381 nan 8.270 nan 0.000 0.436 158 A N 1.290 124.094 122.820 -0.027 0.000 1.873 158 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 158 A C 2.187 179.767 177.584 -0.008 0.000 1.186 158 A CA 1.135 53.157 52.037 -0.025 0.000 0.616 158 A CB -0.466 18.495 19.000 -0.065 0.000 0.823 158 A HN 0.172 nan 8.150 nan 0.000 0.442 159 I N -0.080 120.480 120.570 -0.016 0.000 2.286 159 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 159 I C 2.587 178.696 176.117 -0.013 0.000 1.115 159 I CA 1.334 62.630 61.300 -0.008 0.000 1.392 159 I CB -0.322 37.671 38.000 -0.013 0.000 1.065 159 I HN 0.221 nan 8.210 nan 0.000 0.418 160 S N 0.944 116.632 115.700 -0.020 0.000 2.368 160 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 160 S C 2.309 176.885 174.600 -0.039 0.000 1.030 160 S CA 1.318 59.502 58.200 -0.027 0.000 0.999 160 S CB -0.359 62.827 63.200 -0.025 0.000 0.844 160 S HN 0.547 nan 8.310 nan 0.000 0.459 161 A N 1.785 124.589 122.820 -0.028 0.000 1.883 161 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 161 A C 2.391 179.917 177.584 -0.097 0.000 1.186 161 A CA 1.832 53.846 52.037 -0.037 0.000 0.624 161 A CB -1.213 17.796 19.000 0.016 0.000 0.822 161 A HN 0.525 nan 8.150 nan 0.000 0.444 162 A N -0.285 122.513 122.820 -0.036 0.000 1.902 162 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 162 A C 2.096 179.582 177.584 -0.164 0.000 1.181 162 A CA 1.937 53.937 52.037 -0.061 0.000 0.623 162 A CB -0.472 18.592 19.000 0.107 0.000 0.818 162 A HN 0.551 nan 8.150 nan 0.000 0.443 163 K N -0.664 119.681 120.400 -0.091 0.000 2.147 163 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 163 K C 2.108 178.633 176.600 -0.125 0.000 1.049 163 K CA 1.257 57.494 56.287 -0.084 0.000 0.936 163 K CB -0.069 32.403 32.500 -0.047 0.000 0.722 163 K HN 0.403 nan 8.250 nan 0.000 0.446 164 Q N -0.048 119.659 119.800 -0.155 0.000 2.297 164 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 164 Q C 1.415 177.274 176.000 -0.235 0.000 0.962 164 Q CA 1.055 56.764 55.803 -0.157 0.000 0.879 164 Q CB 0.398 29.060 28.738 -0.126 0.000 0.947 164 Q HN 0.184 nan 8.270 nan 0.000 0.462 165 R N -0.287 119.957 120.500 -0.427 0.000 2.469 165 R HA 0.132 4.472 4.340 -0.000 0.000 0.250 165 R C -0.335 175.628 176.300 -0.561 0.000 0.909 165 R CA 0.046 55.777 56.100 -0.616 0.000 1.050 165 R CB 0.705 30.330 30.300 -1.125 0.000 1.256 165 R HN 0.054 nan 8.270 nan 0.000 0.550 166 D N 0.574 120.737 120.400 -0.394 0.000 2.453 166 D HA 0.058 4.698 4.640 -0.000 0.000 0.238 166 D C 0.922 177.200 176.300 -0.037 0.000 1.088 166 D CA -0.192 53.753 54.000 -0.091 0.000 0.854 166 D CB 1.457 42.301 40.800 0.073 0.000 1.076 166 D HN -0.045 nan 8.370 nan 0.000 0.533 167 S N 2.536 118.234 115.700 -0.005 0.000 2.474 167 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 167 S C 1.681 176.299 174.600 0.029 0.000 0.997 167 S CA 0.641 58.845 58.200 0.005 0.000 0.949 167 S CB -0.078 63.130 63.200 0.012 0.000 0.766 167 S HN 0.420 nan 8.310 nan 0.000 0.517 168 A N 0.422 123.271 122.820 0.048 0.000 2.251 168 A HA 0.508 4.828 4.320 -0.000 0.000 0.209 168 A C 0.922 178.538 177.584 0.055 0.000 1.187 168 A CA -0.178 51.894 52.037 0.059 0.000 0.823 168 A CB -0.064 18.980 19.000 0.073 0.000 0.846 168 A HN 0.429 nan 8.150 nan 0.000 0.486 169 S N -1.132 114.592 115.700 0.040 0.000 2.537 169 S HA 0.770 5.240 4.470 -0.000 0.000 0.301 169 S C 0.074 174.683 174.600 0.014 0.000 1.092 169 S CA 0.044 58.263 58.200 0.032 0.000 1.048 169 S CB 1.819 65.039 63.200 0.033 0.000 1.053 169 S HN 1.068 nan 8.310 nan 0.000 0.501 170 G N -0.170 108.639 108.800 0.015 0.000 2.328 170 G HA2 0.591 4.551 3.960 -0.000 0.000 0.295 170 G HA3 0.591 4.551 3.960 -0.000 0.000 0.295 170 G C -0.331 174.576 174.900 0.011 0.000 1.413 170 G CA 0.369 45.474 45.100 0.008 0.000 0.817 170 G HN 1.454 nan 8.290 nan 0.000 0.546 171 G N -1.081 107.724 108.800 0.007 0.000 2.728 171 G HA2 0.318 4.278 3.960 -0.000 0.000 0.294 171 G HA3 0.318 4.278 3.960 -0.000 0.000 0.294 171 G C 0.152 175.051 174.900 -0.001 0.000 1.342 171 G CA 0.509 45.614 45.100 0.008 0.000 0.866 171 G HN 2.140 nan 8.290 nan 0.000 0.534 172 M N 0.026 119.624 119.600 -0.003 0.000 2.248 172 M HA 0.566 5.046 4.480 -0.000 0.000 0.337 172 M C 0.620 176.912 176.300 -0.014 0.000 1.121 172 M CA -0.166 55.128 55.300 -0.009 0.000 1.155 172 M CB 0.013 32.607 32.600 -0.010 0.000 1.514 172 M HN 0.456 nan 8.290 nan 0.000 0.452 173 I N 3.392 123.951 120.570 -0.018 0.000 2.428 173 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 173 I C -0.350 175.750 176.117 -0.029 0.000 1.019 173 I CA -0.314 60.973 61.300 -0.022 0.000 1.351 173 I CB 0.914 38.901 38.000 -0.022 0.000 1.412 173 I HN 0.562 nan 8.210 nan 0.000 0.513 174 D N 6.059 126.438 120.400 -0.035 0.000 2.344 174 D HA 0.503 5.143 4.640 -0.000 0.000 0.239 174 D C -1.149 175.122 176.300 -0.048 0.000 1.064 174 D CA -0.214 53.758 54.000 -0.046 0.000 0.829 174 D CB 1.704 42.467 40.800 -0.061 0.000 1.129 174 D HN 0.090 nan 8.370 nan 0.000 0.506 175 V N 2.173 122.054 119.914 -0.055 0.000 2.588 175 V HA 0.860 4.980 4.120 -0.000 0.000 0.304 175 V C -0.095 175.932 176.094 -0.111 0.000 1.042 175 V CA -0.936 61.322 62.300 -0.068 0.000 0.877 175 V CB 1.446 33.234 31.823 -0.059 0.000 0.996 175 V HN 0.741 nan 8.190 nan 0.000 0.425 176 A N 3.880 126.605 122.820 -0.159 0.000 2.374 176 A HA 0.942 5.262 4.320 -0.000 0.000 0.317 176 A C -1.030 176.389 177.584 -0.274 0.000 1.094 176 A CA -0.631 51.208 52.037 -0.330 0.000 0.765 176 A CB 1.929 20.545 19.000 -0.641 0.000 1.268 176 A HN 0.692 nan 8.150 nan 0.000 0.438 177 V N 2.602 122.344 119.914 -0.287 0.000 2.555 177 V HA 0.495 4.615 4.120 -0.000 0.000 0.302 177 V C -0.508 175.479 176.094 -0.178 0.000 1.038 177 V CA -0.234 61.964 62.300 -0.169 0.000 0.887 177 V CB 1.447 33.212 31.823 -0.097 0.000 0.991 177 V HN 0.711 nan 8.190 nan 0.000 0.434 178 I N 4.404 124.933 120.570 -0.069 0.000 2.436 178 I HA 0.688 4.858 4.170 -0.000 0.000 0.289 178 I C -0.002 176.166 176.117 0.084 0.000 1.010 178 I CA -0.227 61.096 61.300 0.039 0.000 1.098 178 I CB 2.149 40.226 38.000 0.129 0.000 1.266 178 I HN 0.782 nan 8.210 nan 0.000 0.434 179 T N 0.994 115.627 114.554 0.133 0.000 2.864 179 T HA 0.445 4.795 4.350 -0.000 0.000 0.299 179 T C 0.450 175.254 174.700 0.174 0.000 1.166 179 T CA -0.862 61.302 62.100 0.107 0.000 1.007 179 T CB 2.526 71.430 68.868 0.061 0.000 1.219 179 T HN 0.502 nan 8.240 nan 0.000 0.506 180 R N 0.913 121.442 120.500 0.047 0.000 2.073 180 R HA 0.040 4.380 4.340 -0.000 0.000 0.234 180 R C 2.356 178.730 176.300 0.124 0.000 1.134 180 R CA 1.986 58.069 56.100 -0.027 0.000 0.952 180 R CB -0.498 29.731 30.300 -0.119 0.000 0.850 180 R HN 0.782 nan 8.270 nan 0.000 0.433 181 K N -0.474 119.976 120.400 0.083 0.000 2.032 181 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 181 K C 0.531 177.197 176.600 0.110 0.000 1.048 181 K CA 2.082 58.417 56.287 0.081 0.000 0.927 181 K CB 0.056 32.583 32.500 0.046 0.000 0.712 181 K HN 0.182 nan 8.250 nan 0.000 0.441 182 D N -1.045 119.425 120.400 0.117 0.000 2.441 182 D HA 0.154 4.793 4.640 -0.000 0.000 0.210 182 D C 0.794 177.158 176.300 0.105 0.000 1.102 182 D CA 0.818 54.872 54.000 0.089 0.000 0.840 182 D CB 1.030 41.860 40.800 0.049 0.000 0.990 182 D HN 0.462 nan 8.370 nan 0.000 0.505 183 G N 1.158 110.076 108.800 0.197 0.000 2.553 183 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 183 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 183 G C -0.583 174.400 174.900 0.139 0.000 1.277 183 G CA -0.412 44.767 45.100 0.133 0.000 0.910 183 G HN 0.253 nan 8.290 nan 0.000 0.576 184 Y N 0.548 120.819 120.300 -0.047 0.000 2.436 184 Y HA 0.517 5.067 4.550 -0.000 0.000 0.343 184 Y C 0.351 176.244 175.900 -0.013 0.000 1.008 184 Y CA -0.216 57.877 58.100 -0.011 0.000 1.241 184 Y CB 0.856 39.295 38.460 -0.035 0.000 1.153 184 Y HN 0.515 nan 8.280 nan 0.000 0.521 185 V N 7.383 127.159 119.914 -0.231 0.000 2.376 185 V HA 0.201 4.321 4.120 -0.000 0.000 0.287 185 V C -0.438 175.494 176.094 -0.270 0.000 1.015 185 V CA -0.998 61.216 62.300 -0.143 0.000 0.834 185 V CB 1.392 33.171 31.823 -0.073 0.000 1.001 185 V HN 0.708 nan 8.190 nan 0.000 0.428 186 Q N 4.594 124.313 119.800 -0.136 0.000 2.307 186 Q HA 0.425 4.765 4.340 -0.000 0.000 0.259 186 Q C -0.600 175.362 176.000 -0.064 0.000 0.998 186 Q CA -0.432 55.310 55.803 -0.101 0.000 0.923 186 Q CB 0.798 29.557 28.738 0.034 0.000 1.196 186 Q HN 0.681 nan 8.270 nan 0.000 0.416 187 L N 6.516 127.692 121.223 -0.079 0.000 2.490 187 L HA 0.184 4.524 4.340 -0.000 0.000 0.274 187 L C -1.947 174.902 176.870 -0.035 0.000 1.201 187 L CA -1.790 53.019 54.840 -0.053 0.000 0.869 187 L CB -0.089 41.937 42.059 -0.055 0.000 1.123 187 L HN 0.526 nan 8.230 nan 0.000 0.484 188 P HA 0.061 nan 4.420 nan 0.000 0.268 188 P C 0.654 177.943 177.300 -0.020 0.000 1.205 188 P CA -0.158 62.931 63.100 -0.018 0.000 0.771 188 P CB 0.653 32.344 31.700 -0.014 0.000 0.858 189 T N 0.974 115.518 114.554 -0.017 0.000 2.699 189 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 189 T C 1.305 175.995 174.700 -0.015 0.000 1.036 189 T CA 2.114 64.204 62.100 -0.017 0.000 1.147 189 T CB -0.821 68.039 68.868 -0.014 0.000 0.862 189 T HN 0.665 nan 8.240 nan 0.000 0.446 190 D N 1.160 121.552 120.400 -0.013 0.000 2.149 190 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 190 D C 2.022 178.314 176.300 -0.013 0.000 0.990 190 D CA 1.392 55.386 54.000 -0.012 0.000 0.839 190 D CB -0.761 40.034 40.800 -0.009 0.000 0.948 190 D HN 0.495 nan 8.370 nan 0.000 0.460 191 Q N -0.330 119.461 119.800 -0.016 0.000 2.079 191 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 191 Q C 2.156 178.145 176.000 -0.019 0.000 0.974 191 Q CA 0.933 56.725 55.803 -0.017 0.000 0.840 191 Q CB 0.050 28.776 28.738 -0.020 0.000 0.898 191 Q HN 0.229 nan 8.270 nan 0.000 0.430 192 I N 1.117 121.674 120.570 -0.021 0.000 2.202 192 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 192 I C 2.065 178.171 176.117 -0.019 0.000 1.091 192 I CA 1.443 62.729 61.300 -0.022 0.000 1.368 192 I CB -1.319 36.666 38.000 -0.025 0.000 1.058 192 I HN 0.316 nan 8.210 nan 0.000 0.410 193 E N 0.640 120.831 120.200 -0.016 0.000 2.085 193 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 193 E C 2.338 178.929 176.600 -0.013 0.000 0.994 193 E CA 1.867 58.258 56.400 -0.014 0.000 0.801 193 E CB -0.131 29.562 29.700 -0.012 0.000 0.743 193 E HN 0.387 nan 8.360 nan 0.000 0.453 194 S N 0.449 116.141 115.700 -0.013 0.000 2.382 194 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 194 S C 1.907 176.499 174.600 -0.014 0.000 1.027 194 S CA 1.154 59.347 58.200 -0.013 0.000 0.991 194 S CB -0.042 63.151 63.200 -0.012 0.000 0.823 194 S HN 0.150 nan 8.310 nan 0.000 0.469 195 R N 0.110 120.601 120.500 -0.016 0.000 2.090 195 R HA 0.130 4.470 4.340 -0.000 0.000 0.228 195 R C 2.350 178.640 176.300 -0.017 0.000 1.110 195 R CA 1.575 57.664 56.100 -0.017 0.000 0.973 195 R CB -0.479 29.809 30.300 -0.020 0.000 0.869 195 R HN 0.468 nan 8.270 nan 0.000 0.440 196 I N 0.411 120.971 120.570 -0.017 0.000 2.163 196 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 196 I C 2.761 178.869 176.117 -0.014 0.000 1.085 196 I CA 1.320 62.610 61.300 -0.016 0.000 1.347 196 I CB -0.280 37.711 38.000 -0.016 0.000 1.044 196 I HN 0.152 nan 8.210 nan 0.000 0.408 197 R N 1.768 122.260 120.500 -0.013 0.000 2.097 197 R HA -0.261 4.079 4.340 -0.000 0.000 0.236 197 R C 2.409 178.702 176.300 -0.012 0.000 1.135 197 R CA 2.456 58.549 56.100 -0.012 0.000 0.934 197 R CB -0.271 30.023 30.300 -0.011 0.000 0.846 197 R HN 0.397 nan 8.270 nan 0.000 0.431 198 K N 0.177 120.569 120.400 -0.012 0.000 2.147 198 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 198 K C 1.888 178.481 176.600 -0.013 0.000 1.049 198 K CA 1.593 57.873 56.287 -0.012 0.000 0.936 198 K CB -0.245 32.247 32.500 -0.013 0.000 0.722 198 K HN 0.275 nan 8.250 nan 0.000 0.446 199 L N 0.367 121.582 121.223 -0.014 0.000 2.395 199 L HA 0.121 4.461 4.340 -0.000 0.000 0.218 199 L C 0.925 177.788 176.870 -0.013 0.000 1.130 199 L CA 0.617 55.449 54.840 -0.014 0.000 0.826 199 L CB -0.176 41.873 42.059 -0.016 0.000 0.941 199 L HN 0.672 nan 8.230 nan 0.000 0.451 200 G N 0.491 109.283 108.800 -0.013 0.000 2.203 200 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.231 200 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.231 200 G C -0.178 174.714 174.900 -0.013 0.000 1.058 200 G CA -0.126 44.967 45.100 -0.012 0.000 0.781 200 G HN 0.185 nan 8.290 nan 0.000 0.496 201 L N -1.258 119.957 121.223 -0.014 0.000 2.391 201 L HA 0.844 5.184 4.340 -0.000 0.000 0.266 201 L C 0.820 177.680 176.870 -0.016 0.000 1.035 201 L CA -1.641 53.190 54.840 -0.016 0.000 0.877 201 L CB 1.215 43.263 42.059 -0.018 0.000 1.504 201 L HN 0.095 nan 8.230 nan 0.000 0.503 202 I N 0.117 120.677 120.570 -0.018 0.000 2.646 202 I HA 0.531 4.701 4.170 -0.000 0.000 0.299 202 I C -0.287 175.819 176.117 -0.017 0.000 1.036 202 I CA -0.789 60.501 61.300 -0.017 0.000 1.074 202 I CB 1.998 39.987 38.000 -0.019 0.000 1.258 202 I HN 0.488 nan 8.210 nan 0.000 0.430 203 L N 0.000 121.215 121.223 -0.014 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 203 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502