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_K DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.746 174.700 0.077 0.000 1.109 1 T CA 0.000 62.143 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 2.432 117.024 114.554 0.063 0.000 2.879 2 T HA 0.775 5.125 4.350 -0.000 0.000 0.290 2 T C -0.372 174.352 174.700 0.039 0.000 0.993 2 T CA -0.728 61.408 62.100 0.060 0.000 0.975 2 T CB 1.614 70.518 68.868 0.059 0.000 0.981 2 T HN 0.882 nan 8.240 nan 0.000 0.439 3 T N -0.228 114.347 114.554 0.035 0.000 2.906 3 T HA 0.858 5.208 4.350 -0.000 0.000 0.295 3 T C -1.184 173.513 174.700 -0.004 0.000 1.075 3 T CA -0.820 61.294 62.100 0.023 0.000 1.005 3 T CB 1.988 70.883 68.868 0.046 0.000 1.136 3 T HN 0.530 nan 8.240 nan 0.000 0.498 4 V N 0.556 120.462 119.914 -0.013 0.000 3.012 4 V HA 0.903 5.023 4.120 -0.000 0.000 0.307 4 V C -0.458 175.629 176.094 -0.012 0.000 1.166 4 V CA 0.051 62.324 62.300 -0.045 0.000 0.974 4 V CB 1.998 33.769 31.823 -0.088 0.000 1.040 4 V HN 1.519 nan 8.190 nan 0.000 0.428 5 G N 5.612 114.409 108.800 -0.004 0.000 2.687 5 G HA2 0.726 4.686 3.960 -0.000 0.000 0.301 5 G HA3 0.726 4.686 3.960 -0.000 0.000 0.301 5 G C -1.227 173.690 174.900 0.028 0.000 1.416 5 G CA -0.418 44.697 45.100 0.025 0.000 1.005 5 G HN 1.330 nan 8.290 nan 0.000 0.509 6 I N -0.241 120.353 120.570 0.040 0.000 2.785 6 I HA 0.875 5.045 4.170 -0.000 0.000 0.302 6 I C -0.086 176.088 176.117 0.095 0.000 1.069 6 I CA -0.973 60.371 61.300 0.074 0.000 1.045 6 I CB 2.747 40.815 38.000 0.113 0.000 1.236 6 I HN 0.492 nan 8.210 nan 0.000 0.429 7 T N 3.063 117.688 114.554 0.119 0.000 2.895 7 T HA 0.774 5.123 4.350 -0.000 0.000 0.283 7 T C -0.358 174.446 174.700 0.174 0.000 1.014 7 T CA -0.677 61.482 62.100 0.099 0.000 1.037 7 T CB 1.868 70.758 68.868 0.038 0.000 1.006 7 T HN 0.639 nan 8.240 nan 0.000 0.468 8 L N 1.083 122.361 121.223 0.092 0.000 2.194 8 L HA 0.504 4.844 4.340 -0.000 0.000 0.248 8 L C 1.834 178.716 176.870 0.020 0.000 1.071 8 L CA -1.552 53.326 54.840 0.063 0.000 0.901 8 L CB 1.667 43.745 42.059 0.031 0.000 1.497 8 L HN 0.785 nan 8.230 nan 0.000 0.442 9 K N -0.466 119.934 120.400 -0.000 0.000 2.034 9 K HA -0.152 4.168 4.320 -0.000 0.000 0.214 9 K C -0.243 176.343 176.600 -0.023 0.000 1.051 9 K CA 1.830 58.109 56.287 -0.013 0.000 0.931 9 K CB -0.104 32.386 32.500 -0.017 0.000 0.715 9 K HN 0.482 nan 8.250 nan 0.000 0.446 10 D N 0.273 120.661 120.400 -0.020 0.000 2.740 10 D HA 0.391 5.031 4.640 -0.000 0.000 0.301 10 D C -0.893 175.398 176.300 -0.016 0.000 1.408 10 D CA -0.046 53.939 54.000 -0.026 0.000 0.808 10 D CB 1.276 42.062 40.800 -0.022 0.000 1.128 10 D HN 0.361 nan 8.370 nan 0.000 0.465 11 A N -0.264 122.551 122.820 -0.008 0.000 2.606 11 A HA 0.691 5.011 4.320 -0.000 0.000 0.293 11 A C -1.268 176.325 177.584 0.015 0.000 1.082 11 A CA -0.563 51.477 52.037 0.005 0.000 0.685 11 A CB 1.705 20.707 19.000 0.003 0.000 1.284 11 A HN -0.067 nan 8.150 nan 0.000 0.408 12 V N 1.534 121.462 119.914 0.024 0.000 2.604 12 V HA 0.555 4.675 4.120 -0.000 0.000 0.305 12 V C -0.663 175.438 176.094 0.012 0.000 1.043 12 V CA -0.255 62.065 62.300 0.034 0.000 0.888 12 V CB 1.615 33.475 31.823 0.062 0.000 0.995 12 V HN 0.706 nan 8.190 nan 0.000 0.429 13 I N 5.149 125.728 120.570 0.015 0.000 2.433 13 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 13 I C -0.356 175.759 176.117 -0.004 0.000 1.001 13 I CA -0.270 61.023 61.300 -0.012 0.000 1.119 13 I CB 1.788 39.784 38.000 -0.006 0.000 1.289 13 I HN 0.426 nan 8.210 nan 0.000 0.438 14 M N 5.348 124.934 119.600 -0.023 0.000 2.530 14 M HA 0.849 5.329 4.480 -0.000 0.000 0.307 14 M C -0.830 175.459 176.300 -0.018 0.000 1.161 14 M CA -0.629 54.672 55.300 0.001 0.000 0.903 14 M CB 2.600 35.227 32.600 0.044 0.000 1.711 14 M HN 0.649 nan 8.290 nan 0.000 0.451 15 A N 1.132 123.947 122.820 -0.008 0.000 2.589 15 A HA 0.914 5.234 4.320 -0.000 0.000 0.296 15 A C -0.724 176.855 177.584 -0.009 0.000 1.062 15 A CA -0.569 51.457 52.037 -0.018 0.000 0.686 15 A CB 1.824 20.808 19.000 -0.027 0.000 1.282 15 A HN 0.860 nan 8.150 nan 0.000 0.404 16 T N -1.311 113.235 114.554 -0.014 0.000 2.812 16 T HA 0.782 5.132 4.350 -0.000 0.000 0.294 16 T C -0.248 174.447 174.700 -0.009 0.000 1.159 16 T CA -0.216 61.881 62.100 -0.005 0.000 1.008 16 T CB 1.485 70.352 68.868 -0.002 0.000 1.289 16 T HN 1.003 nan 8.240 nan 0.000 0.514 17 E N 0.687 120.889 120.200 0.002 0.000 3.029 17 E HA 0.650 5.000 4.350 -0.000 0.000 0.249 17 E C 0.368 176.971 176.600 0.005 0.000 1.089 17 E CA -0.976 55.425 56.400 0.002 0.000 1.089 17 E CB 0.642 30.346 29.700 0.008 0.000 1.428 17 E HN 0.653 nan 8.360 nan 0.000 0.555 18 R N -1.376 119.132 120.500 0.013 0.000 2.539 18 R HA 0.260 4.600 4.340 -0.000 0.000 0.342 18 R C -0.021 176.304 176.300 0.042 0.000 0.941 18 R CA -0.395 55.715 56.100 0.018 0.000 1.146 18 R CB 0.657 30.962 30.300 0.008 0.000 1.541 18 R HN 0.309 nan 8.270 nan 0.000 0.525 19 R N 1.610 122.138 120.500 0.047 0.000 2.438 19 R HA 0.249 4.589 4.340 -0.000 0.000 0.287 19 R C -0.808 175.539 176.300 0.078 0.000 1.077 19 R CA 0.048 56.186 56.100 0.062 0.000 1.034 19 R CB 0.846 31.177 30.300 0.052 0.000 0.993 19 R HN -0.183 nan 8.270 nan 0.000 0.459 20 V N 4.555 124.531 119.914 0.104 0.000 2.407 20 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 20 V C -0.127 176.020 176.094 0.089 0.000 1.018 20 V CA -0.735 61.634 62.300 0.115 0.000 0.842 20 V CB 1.569 33.502 31.823 0.184 0.000 0.996 20 V HN 1.010 nan 8.190 nan 0.000 0.426 21 T N 2.094 116.692 114.554 0.074 0.000 2.932 21 T HA 0.770 5.120 4.350 -0.000 0.000 0.289 21 T C -0.457 174.271 174.700 0.047 0.000 1.039 21 T CA -0.734 61.406 62.100 0.067 0.000 1.024 21 T CB 2.148 71.065 68.868 0.082 0.000 1.090 21 T HN 0.587 nan 8.240 nan 0.000 0.496 22 M N 2.382 122.008 119.600 0.043 0.000 2.046 22 M HA 0.428 4.908 4.480 -0.000 0.000 0.309 22 M C -0.167 176.196 176.300 0.106 0.000 0.935 22 M CA -0.019 55.308 55.300 0.045 0.000 0.915 22 M CB 0.261 32.850 32.600 -0.020 0.000 1.474 22 M HN 1.037 nan 8.290 nan 0.000 0.415 23 E N 2.245 122.496 120.200 0.085 0.000 3.229 23 E HA -0.366 3.984 4.350 -0.000 0.000 0.354 23 E C 0.232 176.891 176.600 0.098 0.000 1.487 23 E CA 2.910 59.361 56.400 0.086 0.000 1.617 23 E CB -0.605 29.149 29.700 0.090 0.000 1.768 23 E HN 1.034 nan 8.360 nan 0.000 0.497 24 N N 0.074 118.834 118.700 0.100 0.000 2.467 24 N HA 0.025 4.765 4.740 -0.000 0.000 0.184 24 N C 0.456 176.041 175.510 0.126 0.000 1.106 24 N CA 0.248 53.346 53.050 0.082 0.000 0.892 24 N CB 0.036 38.544 38.487 0.035 0.000 0.969 24 N HN 0.213 nan 8.380 nan 0.000 0.454 25 F N 1.842 121.791 119.950 -0.002 0.000 2.438 25 F HA 0.303 4.830 4.527 -0.000 0.000 0.360 25 F C -0.110 175.678 175.800 -0.020 0.000 1.118 25 F CA -1.232 56.759 58.000 -0.015 0.000 1.164 25 F CB 0.469 39.458 39.000 -0.018 0.000 1.131 25 F HN -0.055 nan 8.300 nan 0.000 0.527 26 I N 8.484 129.292 120.570 0.398 0.000 2.311 26 I HA -0.028 4.142 4.170 -0.000 0.000 0.297 26 I C 0.967 177.182 176.117 0.164 0.000 1.131 26 I CA 0.124 61.547 61.300 0.205 0.000 1.289 26 I CB 0.797 38.871 38.000 0.123 0.000 1.446 26 I HN 0.792 nan 8.210 nan 0.000 0.524 27 M N 4.205 123.752 119.600 -0.088 0.000 2.193 27 M HA 0.058 4.538 4.480 -0.000 0.000 0.265 27 M C 0.323 176.258 176.300 -0.607 0.000 1.071 27 M CA 1.249 56.267 55.300 -0.471 0.000 1.140 27 M CB -0.153 32.068 32.600 -0.631 0.000 1.369 27 M HN 0.468 nan 8.290 nan 0.000 0.423 28 H N 0.475 119.546 119.070 0.002 0.000 2.667 28 H HA 0.336 4.892 4.556 -0.000 0.000 0.353 28 H C -0.171 175.171 175.328 0.024 0.000 1.072 28 H CA -0.426 55.629 56.048 0.012 0.000 1.214 28 H CB 1.617 31.380 29.762 0.001 0.000 1.600 28 H HN 0.099 nan 8.280 nan 0.000 0.527 29 K N 0.952 121.430 120.400 0.130 0.000 2.356 29 K HA 0.101 4.421 4.320 -0.000 0.000 0.195 29 K C 0.252 176.894 176.600 0.069 0.000 1.037 29 K CA 0.350 56.685 56.287 0.081 0.000 1.014 29 K CB 0.631 33.165 32.500 0.057 0.000 0.815 29 K HN 0.328 nan 8.250 nan 0.000 0.507 30 N N 1.173 119.921 118.700 0.080 0.000 2.642 30 N HA 0.096 4.836 4.740 -0.000 0.000 0.308 30 N C -0.419 175.104 175.510 0.022 0.000 1.914 30 N CA -0.050 53.024 53.050 0.040 0.000 0.893 30 N CB 1.456 39.961 38.487 0.030 0.000 1.322 30 N HN 0.090 nan 8.380 nan 0.000 0.490 31 G N 0.464 109.282 108.800 0.030 0.000 2.606 31 G HA2 0.162 4.122 3.960 -0.000 0.000 0.252 31 G HA3 0.162 4.122 3.960 -0.000 0.000 0.252 31 G C -0.123 174.767 174.900 -0.017 0.000 1.206 31 G CA -0.168 44.935 45.100 0.004 0.000 0.861 31 G HN 0.153 nan 8.290 nan 0.000 0.561 32 K N -0.175 120.212 120.400 -0.023 0.000 2.244 32 K HA 0.423 4.743 4.320 -0.000 0.000 0.260 32 K C 0.113 176.636 176.600 -0.129 0.000 0.951 32 K CA -0.681 55.523 56.287 -0.139 0.000 0.826 32 K CB 0.897 33.271 32.500 -0.211 0.000 1.108 32 K HN 0.437 nan 8.250 nan 0.000 0.433 33 K N 3.411 123.685 120.400 -0.210 0.000 2.517 33 K HA 0.145 4.465 4.320 -0.000 0.000 0.210 33 K C -0.655 175.897 176.600 -0.079 0.000 1.166 33 K CA -0.388 55.886 56.287 -0.021 0.000 1.030 33 K CB 0.657 33.180 32.500 0.039 0.000 0.974 33 K HN 0.281 nan 8.250 nan 0.000 0.585 34 L N 0.826 121.808 121.223 -0.402 0.000 2.356 34 L HA 0.570 4.910 4.340 -0.000 0.000 0.277 34 L C -1.696 174.893 176.870 -0.468 0.000 0.996 34 L CA -0.554 54.160 54.840 -0.210 0.000 0.822 34 L CB 0.853 42.859 42.059 -0.087 0.000 1.256 34 L HN -0.106 nan 8.230 nan 0.000 0.413 35 F N 2.515 122.511 119.950 0.076 0.000 2.569 35 F HA 0.444 4.970 4.527 -0.000 0.000 0.312 35 F C -0.085 175.635 175.800 -0.132 0.000 1.109 35 F CA -0.532 57.459 58.000 -0.014 0.000 0.919 35 F CB 1.960 40.938 39.000 -0.037 0.000 1.211 35 F HN 0.473 nan 8.300 nan 0.000 0.446 36 Q N 3.738 123.386 119.800 -0.254 0.000 2.293 36 Q HA 0.329 4.669 4.340 -0.000 0.000 0.263 36 Q C 0.518 176.372 176.000 -0.244 0.000 1.002 36 Q CA 0.030 55.418 55.803 -0.691 0.000 0.910 36 Q CB 0.766 28.863 28.738 -1.069 0.000 1.185 36 Q HN 0.866 nan 8.270 nan 0.000 0.401 37 I N -0.278 120.194 120.570 -0.163 0.000 4.181 37 I HA 0.499 4.669 4.170 -0.000 0.000 0.331 37 I C -0.119 175.940 176.117 -0.097 0.000 1.312 37 I CA -0.214 61.027 61.300 -0.098 0.000 1.146 37 I CB 0.713 38.681 38.000 -0.054 0.000 1.074 37 I HN 0.385 nan 8.210 nan 0.000 0.402 38 D N -0.193 120.147 120.400 -0.100 0.000 2.692 38 D HA 0.249 4.889 4.640 -0.000 0.000 0.303 38 D C 0.718 176.955 176.300 -0.105 0.000 1.278 38 D CA -0.045 53.912 54.000 -0.072 0.000 0.852 38 D CB 1.830 42.623 40.800 -0.012 0.000 1.375 38 D HN -0.129 nan 8.370 nan 0.000 0.453 39 T N -0.142 114.335 114.554 -0.130 0.000 2.653 39 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 39 T C 0.769 175.165 174.700 -0.507 0.000 1.035 39 T CA 1.658 63.544 62.100 -0.356 0.000 1.154 39 T CB -0.315 68.291 68.868 -0.436 0.000 0.862 39 T HN 0.389 nan 8.240 nan 0.000 0.441 40 Y N 0.892 121.246 120.300 0.091 0.000 2.699 40 Y HA 0.408 4.958 4.550 -0.000 0.000 0.282 40 Y C 0.105 176.097 175.900 0.153 0.000 1.058 40 Y CA -0.755 57.425 58.100 0.132 0.000 1.194 40 Y CB 0.305 38.827 38.460 0.102 0.000 1.193 40 Y HN -0.025 nan 8.280 nan 0.000 0.562 41 T N -0.007 114.679 114.554 0.221 0.000 2.921 41 T HA 0.700 5.050 4.350 -0.000 0.000 0.297 41 T C 0.150 174.954 174.700 0.174 0.000 1.013 41 T CA -0.815 61.399 62.100 0.190 0.000 0.990 41 T CB 1.821 70.752 68.868 0.105 0.000 1.023 41 T HN 0.391 nan 8.240 nan 0.000 0.447 42 G N 1.590 110.541 108.800 0.252 0.000 2.537 42 G HA2 0.786 4.746 3.960 -0.000 0.000 0.308 42 G HA3 0.786 4.746 3.960 -0.000 0.000 0.308 42 G C -1.432 173.589 174.900 0.201 0.000 1.237 42 G CA -0.778 44.493 45.100 0.286 0.000 0.968 42 G HN 0.717 nan 8.290 nan 0.000 0.481 43 M N 1.266 120.988 119.600 0.204 0.000 2.378 43 M HA 0.542 5.022 4.480 -0.000 0.000 0.289 43 M C -0.378 176.056 176.300 0.224 0.000 1.136 43 M CA -0.601 54.806 55.300 0.178 0.000 0.917 43 M CB 2.437 35.112 32.600 0.124 0.000 1.669 43 M HN 0.725 nan 8.290 nan 0.000 0.461 44 T N 2.397 117.055 114.554 0.173 0.000 2.940 44 T HA 0.819 5.169 4.350 -0.000 0.000 0.288 44 T C -0.382 174.412 174.700 0.157 0.000 1.033 44 T CA -0.829 61.372 62.100 0.168 0.000 1.033 44 T CB 1.332 70.266 68.868 0.110 0.000 1.079 44 T HN 0.708 nan 8.240 nan 0.000 0.496 45 I N -0.870 119.802 120.570 0.169 0.000 2.608 45 I HA 0.927 5.097 4.170 -0.000 0.000 0.295 45 I C -0.673 175.510 176.117 0.111 0.000 1.049 45 I CA -1.514 59.868 61.300 0.136 0.000 1.063 45 I CB 1.807 39.904 38.000 0.162 0.000 1.248 45 I HN 0.996 nan 8.210 nan 0.000 0.424 46 A N 3.534 126.408 122.820 0.090 0.000 2.556 46 A HA 1.015 5.335 4.320 -0.000 0.000 0.294 46 A C 0.023 177.651 177.584 0.074 0.000 1.091 46 A CA -0.118 51.968 52.037 0.081 0.000 0.704 46 A CB 1.149 20.196 19.000 0.078 0.000 1.300 46 A HN 2.094 nan 8.150 nan 0.000 0.406 47 G N -0.825 108.017 108.800 0.070 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 -0.632 174.306 174.900 0.063 0.000 1.217 47 G CA -0.137 45.001 45.100 0.064 0.000 1.002 47 G HN 2.059 nan 8.290 nan 0.000 0.574 48 L N 1.257 122.517 121.223 0.061 0.000 2.433 48 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 48 L C 1.813 178.719 176.870 0.060 0.000 1.128 48 L CA 0.669 55.542 54.840 0.056 0.000 0.875 48 L CB 1.136 43.224 42.059 0.049 0.000 1.171 48 L HN 0.721 nan 8.230 nan 0.000 0.463 49 V N 5.454 125.401 119.914 0.055 0.000 2.295 49 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 49 V C 2.180 178.301 176.094 0.045 0.000 1.049 49 V CA 2.186 64.519 62.300 0.055 0.000 1.024 49 V CB -1.327 30.526 31.823 0.051 0.000 0.648 49 V HN 1.043 nan 8.190 nan 0.000 0.447 50 G N -0.276 108.548 108.800 0.039 0.000 2.476 50 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 50 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 50 G C 1.246 176.182 174.900 0.059 0.000 1.164 50 G CA 1.199 46.321 45.100 0.036 0.000 0.768 50 G HN 0.503 nan 8.290 nan 0.000 0.560 51 D N 0.974 121.426 120.400 0.087 0.000 2.104 51 D HA -0.054 4.586 4.640 -0.000 0.000 0.194 51 D C 2.856 179.235 176.300 0.133 0.000 0.994 51 D CA 1.405 55.513 54.000 0.181 0.000 0.830 51 D CB -0.621 40.306 40.800 0.211 0.000 0.959 51 D HN 0.303 nan 8.370 nan 0.000 0.452 52 A N 0.693 123.555 122.820 0.070 0.000 1.902 52 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 52 A C 2.130 179.681 177.584 -0.056 0.000 1.181 52 A CA 1.570 53.615 52.037 0.012 0.000 0.623 52 A CB -0.640 18.385 19.000 0.042 0.000 0.818 52 A HN 0.241 nan 8.150 nan 0.000 0.443 53 Q N -0.607 119.168 119.800 -0.041 0.000 2.079 53 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 53 Q C 2.143 178.080 176.000 -0.105 0.000 0.974 53 Q CA 1.496 57.235 55.803 -0.107 0.000 0.840 53 Q CB -0.348 28.360 28.738 -0.050 0.000 0.898 53 Q HN 0.487 nan 8.270 nan 0.000 0.430 54 V N 1.221 121.119 119.914 -0.028 0.000 2.287 54 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 54 V C 2.178 178.245 176.094 -0.044 0.000 1.053 54 V CA 1.666 63.968 62.300 0.003 0.000 1.027 54 V CB -0.477 31.405 31.823 0.099 0.000 0.646 54 V HN 0.358 nan 8.190 nan 0.000 0.447 55 L N -0.725 120.428 121.223 -0.116 0.000 2.093 55 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 55 L C 2.458 179.249 176.870 -0.131 0.000 1.085 55 L CA 0.968 55.699 54.840 -0.182 0.000 0.755 55 L CB -0.612 41.275 42.059 -0.288 0.000 0.904 55 L HN 0.198 nan 8.230 nan 0.000 0.435 56 V N -0.014 119.774 119.914 -0.210 0.000 2.287 56 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 56 V C 2.637 178.589 176.094 -0.236 0.000 1.053 56 V CA 1.881 63.987 62.300 -0.323 0.000 1.027 56 V CB -0.657 30.725 31.823 -0.734 0.000 0.646 56 V HN 0.431 nan 8.190 nan 0.000 0.447 57 R N -1.265 119.127 120.500 -0.181 0.000 2.091 57 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 57 R C 2.333 178.591 176.300 -0.071 0.000 1.136 57 R CA 2.175 58.207 56.100 -0.114 0.000 0.959 57 R CB -0.576 29.681 30.300 -0.071 0.000 0.856 57 R HN 0.652 nan 8.270 nan 0.000 0.437 58 Y N 0.964 121.189 120.300 -0.124 0.000 2.163 58 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 58 Y C 2.292 178.130 175.900 -0.104 0.000 1.136 58 Y CA 1.455 59.494 58.100 -0.101 0.000 1.147 58 Y CB 0.004 38.398 38.460 -0.109 0.000 0.987 58 Y HN -0.101 nan 8.280 nan 0.000 0.509 59 M N 0.572 120.146 119.600 -0.044 0.000 2.117 59 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 59 M C 1.977 178.170 176.300 -0.178 0.000 1.065 59 M CA 1.683 56.919 55.300 -0.106 0.000 1.114 59 M CB -1.066 31.503 32.600 -0.052 0.000 1.361 59 M HN 0.250 nan 8.290 nan 0.000 0.408 60 K N -0.015 120.286 120.400 -0.163 0.000 2.032 60 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 60 K C 2.122 178.620 176.600 -0.169 0.000 1.048 60 K CA 1.628 57.826 56.287 -0.147 0.000 0.927 60 K CB -0.284 32.138 32.500 -0.130 0.000 0.712 60 K HN 0.313 nan 8.250 nan 0.000 0.441 61 A N 1.367 124.052 122.820 -0.225 0.000 1.855 61 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 61 A C 2.118 179.535 177.584 -0.279 0.000 1.191 61 A CA 1.796 53.690 52.037 -0.237 0.000 0.613 61 A CB -0.467 18.379 19.000 -0.258 0.000 0.829 61 A HN 0.273 nan 8.150 nan 0.000 0.442 62 E N 0.371 120.289 120.200 -0.470 0.000 2.110 62 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 62 E C 1.852 178.364 176.600 -0.146 0.000 0.988 62 E CA 1.236 57.410 56.400 -0.377 0.000 0.804 62 E CB -0.394 28.961 29.700 -0.575 0.000 0.745 62 E HN 0.583 nan 8.360 nan 0.000 0.458 63 L N 0.232 121.369 121.223 -0.143 0.000 2.093 63 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 63 L C 2.649 179.518 176.870 -0.002 0.000 1.085 63 L CA 1.655 56.456 54.840 -0.064 0.000 0.755 63 L CB -0.643 41.365 42.059 -0.085 0.000 0.904 63 L HN 0.300 nan 8.230 nan 0.000 0.435 64 E N 0.931 121.104 120.200 -0.045 0.000 2.031 64 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 64 E C 2.272 178.869 176.600 -0.006 0.000 0.994 64 E CA 1.335 57.718 56.400 -0.028 0.000 0.800 64 E CB -0.085 29.583 29.700 -0.054 0.000 0.752 64 E HN 0.257 nan 8.360 nan 0.000 0.447 65 L N 0.361 121.570 121.223 -0.024 0.000 2.013 65 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 65 L C 2.303 179.190 176.870 0.027 0.000 1.073 65 L CA 2.072 56.904 54.840 -0.013 0.000 0.753 65 L CB -0.902 41.135 42.059 -0.037 0.000 0.890 65 L HN 0.321 nan 8.230 nan 0.000 0.432 66 Y N 0.259 120.522 120.300 -0.061 0.000 2.145 66 Y HA -0.276 4.274 4.550 0.000 0.000 0.286 66 Y C 2.919 178.803 175.900 -0.026 0.000 1.145 66 Y CA 2.265 60.341 58.100 -0.040 0.000 1.148 66 Y CB -0.270 38.165 38.460 -0.041 0.000 0.981 66 Y HN 0.218 nan 8.280 nan 0.000 0.507 67 R N 0.214 120.833 120.500 0.199 0.000 2.091 67 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 67 R C 2.095 178.401 176.300 0.009 0.000 1.136 67 R CA 2.019 58.187 56.100 0.115 0.000 0.959 67 R CB -0.536 29.819 30.300 0.092 0.000 0.856 67 R HN 0.473 nan 8.270 nan 0.000 0.437 68 L N 0.247 121.465 121.223 -0.010 0.000 2.093 68 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 68 L C 2.575 179.406 176.870 -0.066 0.000 1.085 68 L CA 1.362 56.183 54.840 -0.032 0.000 0.755 68 L CB -0.336 41.706 42.059 -0.027 0.000 0.904 68 L HN 0.291 nan 8.230 nan 0.000 0.435 69 Q N -0.444 119.289 119.800 -0.111 0.000 2.096 69 Q HA -0.117 4.223 4.340 -0.000 0.000 0.197 69 Q C 2.131 178.014 176.000 -0.195 0.000 0.964 69 Q CA 1.093 56.804 55.803 -0.153 0.000 0.838 69 Q CB 0.117 28.739 28.738 -0.193 0.000 0.906 69 Q HN 0.233 nan 8.270 nan 0.000 0.444 70 R N -0.090 120.242 120.500 -0.279 0.000 2.280 70 R HA 0.176 4.516 4.340 -0.000 0.000 0.195 70 R C 0.111 176.349 176.300 -0.104 0.000 0.935 70 R CA 0.180 56.128 56.100 -0.254 0.000 1.033 70 R CB 0.272 30.314 30.300 -0.430 0.000 0.964 70 R HN 0.128 nan 8.270 nan 0.000 0.489 71 R N -1.098 119.364 120.500 -0.064 0.000 3.953 71 R HA -0.151 4.189 4.340 -0.000 0.000 0.340 71 R C -0.442 175.871 176.300 0.022 0.000 1.195 71 R CA 1.070 57.162 56.100 -0.014 0.000 0.929 71 R CB -2.665 27.626 30.300 -0.016 0.000 1.402 71 R HN 0.242 nan 8.270 nan 0.000 0.540 72 V N -3.818 116.123 119.914 0.045 0.000 3.159 72 V HA 0.510 4.630 4.120 -0.000 0.000 0.308 72 V C -0.103 176.094 176.094 0.172 0.000 1.190 72 V CA -1.365 60.994 62.300 0.099 0.000 1.037 72 V CB 2.241 34.121 31.823 0.094 0.000 1.060 72 V HN 0.131 nan 8.190 nan 0.000 0.437 73 N N 1.840 120.644 118.700 0.174 0.000 2.508 73 N HA 0.394 5.134 4.740 -0.000 0.000 0.264 73 N C -0.075 175.539 175.510 0.174 0.000 1.216 73 N CA -0.265 52.896 53.050 0.185 0.000 0.943 73 N CB 0.756 39.358 38.487 0.191 0.000 1.113 73 N HN 0.932 nan 8.380 nan 0.000 0.447 74 M N 2.858 122.495 119.600 0.061 0.000 2.284 74 M HA 0.101 4.581 4.480 -0.000 0.000 0.351 74 M C -2.189 174.051 176.300 -0.100 0.000 1.443 74 M CA -1.001 54.157 55.300 -0.236 0.000 1.031 74 M CB 0.469 32.686 32.600 -0.639 0.000 1.893 74 M HN 0.318 nan 8.290 nan 0.000 0.456 75 P HA -0.058 nan 4.420 nan 0.000 0.266 75 P C 0.592 177.830 177.300 -0.102 0.000 1.195 75 P CA -0.260 62.814 63.100 -0.043 0.000 0.768 75 P CB 0.307 31.982 31.700 -0.042 0.000 0.838 76 I N 2.181 122.727 120.570 -0.041 0.000 2.208 76 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 76 I C 2.014 177.935 176.117 -0.326 0.000 1.097 76 I CA 1.755 63.023 61.300 -0.053 0.000 1.363 76 I CB -1.361 36.757 38.000 0.195 0.000 1.051 76 I HN 0.554 nan 8.210 nan 0.000 0.413 77 E N 0.993 120.963 120.200 -0.383 0.000 2.153 77 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 77 E C 2.290 178.605 176.600 -0.475 0.000 0.988 77 E CA 1.241 57.268 56.400 -0.622 0.000 0.811 77 E CB 0.084 29.635 29.700 -0.248 0.000 0.746 77 E HN 0.459 nan 8.360 nan 0.000 0.466 78 A N 0.209 122.845 122.820 -0.306 0.000 1.930 78 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 78 A C 2.352 179.765 177.584 -0.284 0.000 1.175 78 A CA 1.212 53.095 52.037 -0.257 0.000 0.627 78 A CB -0.533 18.329 19.000 -0.230 0.000 0.815 78 A HN 0.206 nan 8.150 nan 0.000 0.443 79 V N 0.062 119.799 119.914 -0.295 0.000 2.287 79 V HA -0.300 3.819 4.120 -0.000 0.000 0.248 79 V C 3.049 178.987 176.094 -0.260 0.000 1.053 79 V CA 2.118 64.271 62.300 -0.246 0.000 1.027 79 V CB -1.339 30.372 31.823 -0.185 0.000 0.646 79 V HN 0.605 nan 8.190 nan 0.000 0.447 80 A N -0.444 122.126 122.820 -0.416 0.000 1.933 80 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 80 A C 2.384 179.796 177.584 -0.286 0.000 1.175 80 A CA 2.394 54.176 52.037 -0.424 0.000 0.628 80 A CB -0.894 17.576 19.000 -0.882 0.000 0.814 80 A HN 0.520 nan 8.150 nan 0.000 0.444 81 T N 0.093 114.475 114.554 -0.285 0.000 2.777 81 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 81 T C 1.839 176.465 174.700 -0.124 0.000 1.040 81 T CA 1.411 63.407 62.100 -0.174 0.000 1.141 81 T CB -0.365 68.410 68.868 -0.155 0.000 0.868 81 T HN 0.329 nan 8.240 nan 0.000 0.444 82 L N 1.129 122.274 121.223 -0.129 0.000 1.989 82 L HA -0.004 4.336 4.340 -0.000 0.000 0.211 82 L C 2.198 179.020 176.870 -0.080 0.000 1.071 82 L CA 1.648 56.438 54.840 -0.082 0.000 0.749 82 L CB -0.857 41.158 42.059 -0.074 0.000 0.890 82 L HN 0.233 nan 8.230 nan 0.000 0.431 83 L N -1.134 120.030 121.223 -0.099 0.000 2.042 83 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 83 L C 2.503 179.318 176.870 -0.092 0.000 1.076 83 L CA 1.505 56.284 54.840 -0.102 0.000 0.749 83 L CB -0.580 41.419 42.059 -0.099 0.000 0.893 83 L HN 0.306 nan 8.230 nan 0.000 0.432 84 S N -0.094 115.556 115.700 -0.084 0.000 2.351 84 S HA -0.191 4.279 4.470 -0.000 0.000 0.220 84 S C 1.704 176.272 174.600 -0.054 0.000 1.035 84 S CA 1.507 59.670 58.200 -0.061 0.000 1.031 84 S CB -0.461 62.703 63.200 -0.060 0.000 0.928 84 S HN 0.450 nan 8.310 nan 0.000 0.433 85 N N 1.397 120.063 118.700 -0.055 0.000 2.037 85 N HA -0.126 4.614 4.740 -0.000 0.000 0.196 85 N C 1.735 177.218 175.510 -0.045 0.000 1.034 85 N CA 1.502 54.526 53.050 -0.044 0.000 0.861 85 N CB -0.489 37.975 38.487 -0.039 0.000 1.039 85 N HN 0.417 nan 8.380 nan 0.000 0.427 86 M N -0.064 119.495 119.600 -0.068 0.000 2.086 86 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 86 M C 1.838 178.124 176.300 -0.024 0.000 1.067 86 M CA 1.264 56.513 55.300 -0.084 0.000 1.116 86 M CB -0.258 32.230 32.600 -0.186 0.000 1.348 86 M HN 0.025 nan 8.290 nan 0.000 0.407 87 L N 0.372 121.577 121.223 -0.030 0.000 2.056 87 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 87 L C 2.231 179.110 176.870 0.016 0.000 1.078 87 L CA 1.666 56.529 54.840 0.039 0.000 0.749 87 L CB -1.326 40.736 42.059 0.004 0.000 0.901 87 L HN 0.434 nan 8.230 nan 0.000 0.433 88 N N -0.266 118.421 118.700 -0.023 0.000 2.166 88 N HA -0.221 4.519 4.740 -0.000 0.000 0.186 88 N C 1.764 177.247 175.510 -0.044 0.000 1.019 88 N CA 1.107 54.129 53.050 -0.048 0.000 0.856 88 N CB 0.126 38.585 38.487 -0.046 0.000 0.993 88 N HN 0.510 nan 8.380 nan 0.000 0.426 89 Q N -0.014 119.775 119.800 -0.018 0.000 2.226 89 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 89 Q C 1.440 177.440 176.000 0.001 0.000 0.975 89 Q CA 1.181 56.981 55.803 -0.006 0.000 0.866 89 Q CB 0.209 28.945 28.738 -0.003 0.000 0.915 89 Q HN 0.381 nan 8.270 nan 0.000 0.440 90 V N -1.900 118.014 119.914 -0.000 0.000 3.043 90 V HA 0.135 4.255 4.120 -0.000 0.000 0.357 90 V C 1.257 177.319 176.094 -0.054 0.000 1.372 90 V CA -0.106 62.185 62.300 -0.016 0.000 1.214 90 V CB -0.101 31.700 31.823 -0.036 0.000 1.224 90 V HN 0.205 nan 8.190 nan 0.000 0.507 91 K N -0.145 120.184 120.400 -0.118 0.000 2.211 91 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 91 K C 1.489 177.917 176.600 -0.287 0.000 1.047 91 K CA 2.238 58.382 56.287 -0.238 0.000 0.935 91 K CB -0.689 31.592 32.500 -0.365 0.000 0.728 91 K HN 0.552 nan 8.250 nan 0.000 0.452 92 Y N 0.172 120.460 120.300 -0.021 0.000 2.517 92 Y HA 0.211 4.761 4.550 -0.000 0.000 0.281 92 Y C 0.893 176.769 175.900 -0.040 0.000 1.125 92 Y CA -0.167 57.919 58.100 -0.025 0.000 1.283 92 Y CB 0.507 38.955 38.460 -0.020 0.000 1.042 92 Y HN 0.009 nan 8.280 nan 0.000 0.547 93 M N 1.917 121.540 119.600 0.038 0.000 2.944 93 M HA 0.294 4.774 4.480 -0.000 0.000 0.235 93 M C -2.964 173.259 176.300 -0.128 0.000 1.188 93 M CA -1.459 53.819 55.300 -0.037 0.000 0.688 93 M CB 0.389 32.960 32.600 -0.048 0.000 1.406 93 M HN -0.135 nan 8.290 nan 0.000 0.479 94 P HA 0.245 nan 4.420 nan 0.000 0.278 94 P C -1.094 176.093 177.300 -0.188 0.000 1.258 94 P CA -0.225 62.808 63.100 -0.111 0.000 0.811 94 P CB 0.659 32.333 31.700 -0.043 0.000 1.063 95 Y N 0.412 120.690 120.300 -0.037 0.000 2.436 95 Y HA 0.183 4.733 4.550 -0.000 0.000 0.336 95 Y C 1.516 177.404 175.900 -0.020 0.000 1.049 95 Y CA 0.020 58.102 58.100 -0.029 0.000 1.294 95 Y CB 0.168 38.605 38.460 -0.039 0.000 1.179 95 Y HN 0.075 nan 8.280 nan 0.000 0.520 96 M N 5.965 125.629 119.600 0.108 0.000 3.690 96 M HA 0.241 4.721 4.480 -0.000 0.000 0.209 96 M C -0.740 175.606 176.300 0.076 0.000 1.403 96 M CA -0.315 55.025 55.300 0.067 0.000 1.621 96 M CB -0.626 31.996 32.600 0.038 0.000 1.056 96 M HN 0.433 nan 8.290 nan 0.000 0.593 97 V N -1.917 118.048 119.914 0.085 0.000 3.074 97 V HA 0.622 4.742 4.120 -0.000 0.000 0.314 97 V C -0.969 175.160 176.094 0.057 0.000 1.117 97 V CA -0.851 61.492 62.300 0.071 0.000 1.014 97 V CB 2.301 34.165 31.823 0.069 0.000 1.057 97 V HN 0.494 nan 8.190 nan 0.000 0.438 98 Q N 1.868 121.702 119.800 0.058 0.000 2.340 98 Q HA 0.749 5.089 4.340 -0.000 0.000 0.268 98 Q C -1.561 174.476 176.000 0.062 0.000 1.031 98 Q CA -0.600 55.237 55.803 0.058 0.000 0.804 98 Q CB 2.639 31.417 28.738 0.066 0.000 1.286 98 Q HN 0.759 nan 8.270 nan 0.000 0.448 99 L N 2.966 124.224 121.223 0.059 0.000 2.381 99 L HA 0.612 4.952 4.340 -0.000 0.000 0.268 99 L C -0.910 176.010 176.870 0.084 0.000 0.997 99 L CA -0.841 54.036 54.840 0.063 0.000 0.818 99 L CB 1.689 43.769 42.059 0.034 0.000 1.310 99 L HN 0.391 nan 8.230 nan 0.000 0.416 100 L N 3.097 124.378 121.223 0.098 0.000 2.322 100 L HA 0.640 4.980 4.340 -0.000 0.000 0.281 100 L C -0.769 176.179 176.870 0.130 0.000 1.014 100 L CA -0.864 54.046 54.840 0.117 0.000 0.815 100 L CB 2.279 44.401 42.059 0.105 0.000 1.247 100 L HN 0.260 nan 8.230 nan 0.000 0.421 101 V N 1.853 121.866 119.914 0.165 0.000 2.448 101 V HA 0.769 4.889 4.120 -0.000 0.000 0.295 101 V C 0.284 176.518 176.094 0.235 0.000 1.025 101 V CA -0.387 62.015 62.300 0.169 0.000 0.859 101 V CB 1.742 33.633 31.823 0.112 0.000 0.988 101 V HN 0.899 nan 8.190 nan 0.000 0.431 102 G N 2.121 111.046 108.800 0.208 0.000 2.571 102 G HA2 0.866 4.826 3.960 -0.000 0.000 0.304 102 G HA3 0.866 4.826 3.960 -0.000 0.000 0.304 102 G C -0.443 174.591 174.900 0.225 0.000 1.314 102 G CA -0.155 45.076 45.100 0.218 0.000 0.975 102 G HN 1.198 nan 8.290 nan 0.000 0.485 103 G N -0.503 108.439 108.800 0.237 0.000 2.342 103 G HA2 0.466 4.426 3.960 -0.000 0.000 0.297 103 G HA3 0.466 4.426 3.960 -0.000 0.000 0.297 103 G C -1.761 173.263 174.900 0.207 0.000 1.313 103 G CA -0.752 44.487 45.100 0.233 0.000 0.830 103 G HN 0.665 nan 8.290 nan 0.000 0.506 104 I N 1.785 122.467 120.570 0.188 0.000 2.436 104 I HA 0.377 4.546 4.170 -0.000 0.000 0.289 104 I C -0.215 175.941 176.117 0.065 0.000 1.010 104 I CA -0.524 60.825 61.300 0.082 0.000 1.098 104 I CB 1.428 39.420 38.000 -0.013 0.000 1.266 104 I HN 0.833 nan 8.210 nan 0.000 0.434 105 D N 3.096 123.559 120.400 0.106 0.000 3.059 105 D HA 0.011 4.651 4.640 -0.000 0.000 0.231 105 D C 1.406 177.707 176.300 0.002 0.000 1.331 105 D CA 0.473 54.508 54.000 0.059 0.000 1.288 105 D CB -0.366 40.512 40.800 0.130 0.000 0.922 105 D HN 0.463 nan 8.370 nan 0.000 0.197 106 T N -2.445 112.143 114.554 0.057 0.000 3.148 106 T HA 0.556 4.906 4.350 -0.000 0.000 0.253 106 T C 0.569 175.263 174.700 -0.009 0.000 1.134 106 T CA 0.167 62.279 62.100 0.020 0.000 1.051 106 T CB -0.294 68.601 68.868 0.044 0.000 0.959 106 T HN 0.598 nan 8.240 nan 0.000 0.525 107 A N 1.027 123.822 122.820 -0.041 0.000 2.608 107 A HA 0.697 5.017 4.320 -0.000 0.000 0.292 107 A C -3.308 174.044 177.584 -0.388 0.000 1.066 107 A CA -1.785 50.140 52.037 -0.186 0.000 0.676 107 A CB 0.758 19.641 19.000 -0.195 0.000 1.277 107 A HN 0.063 nan 8.150 nan 0.000 0.413 108 P HA 0.470 nan 4.420 nan 0.000 0.271 108 P C -1.081 175.899 177.300 -0.534 0.000 1.216 108 P CA 0.396 63.324 63.100 -0.286 0.000 0.776 108 P CB 0.370 31.996 31.700 -0.123 0.000 0.881 109 H N 0.050 119.151 119.070 0.052 0.000 2.894 109 H HA 0.434 4.990 4.556 -0.000 0.000 0.367 109 H C -1.084 174.255 175.328 0.019 0.000 1.144 109 H CA -0.643 55.409 56.048 0.007 0.000 1.180 109 H CB 1.786 31.653 29.762 0.175 0.000 1.758 109 H HN 0.066 nan 8.280 nan 0.000 0.541 110 V N 3.888 123.797 119.914 -0.009 0.000 2.531 110 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 110 V C -0.851 175.141 176.094 -0.171 0.000 1.034 110 V CA -0.583 61.728 62.300 0.019 0.000 0.865 110 V CB 1.407 33.235 31.823 0.008 0.000 0.995 110 V HN 0.476 nan 8.190 nan 0.000 0.424 111 F N 1.604 121.590 119.950 0.059 0.000 2.532 111 F HA 0.608 5.134 4.527 -0.000 0.000 0.321 111 F C 0.576 176.396 175.800 0.033 0.000 1.089 111 F CA -0.422 57.597 58.000 0.033 0.000 0.926 111 F CB 2.368 41.376 39.000 0.013 0.000 1.168 111 F HN 0.337 nan 8.300 nan 0.000 0.459 112 S N 3.450 119.268 115.700 0.197 0.000 2.462 112 S HA 0.762 5.232 4.470 -0.000 0.000 0.294 112 S C -0.771 173.905 174.600 0.126 0.000 1.144 112 S CA -0.453 57.829 58.200 0.136 0.000 1.088 112 S CB 0.930 64.190 63.200 0.100 0.000 1.009 112 S HN 0.335 nan 8.310 nan 0.000 0.484 113 I N 3.038 123.663 120.570 0.091 0.000 2.498 113 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 113 I C -0.360 175.781 176.117 0.040 0.000 1.032 113 I CA -0.688 60.645 61.300 0.055 0.000 1.073 113 I CB 1.992 40.007 38.000 0.026 0.000 1.251 113 I HN 0.584 nan 8.210 nan 0.000 0.426 114 D N 4.629 125.046 120.400 0.028 0.000 2.437 114 D HA 0.505 5.145 4.640 -0.000 0.000 0.259 114 D C 0.971 177.280 176.300 0.016 0.000 1.118 114 D CA -0.683 53.331 54.000 0.024 0.000 1.017 114 D CB 1.037 41.848 40.800 0.018 0.000 1.120 114 D HN 0.491 nan 8.370 nan 0.000 0.541 115 A N -0.411 122.421 122.820 0.020 0.000 2.178 115 A HA 0.198 4.518 4.320 -0.000 0.000 0.218 115 A C 1.738 179.322 177.584 0.001 0.000 1.157 115 A CA 1.468 53.520 52.037 0.027 0.000 0.689 115 A CB -0.944 18.072 19.000 0.028 0.000 0.787 115 A HN 0.673 nan 8.150 nan 0.000 0.465 116 A N -2.030 120.776 122.820 -0.023 0.000 2.465 116 A HA 0.473 4.793 4.320 -0.000 0.000 0.255 116 A C 1.542 179.100 177.584 -0.044 0.000 1.274 116 A CA 0.892 52.894 52.037 -0.058 0.000 0.920 116 A CB -0.684 18.266 19.000 -0.083 0.000 1.033 116 A HN 1.749 nan 8.150 nan 0.000 0.516 117 G N -1.004 107.782 108.800 -0.023 0.000 2.148 117 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.254 117 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.254 117 G C 0.688 175.577 174.900 -0.018 0.000 0.981 117 G CA 0.187 45.272 45.100 -0.025 0.000 0.670 117 G HN 1.450 nan 8.290 nan 0.000 0.528 118 G N -0.166 108.628 108.800 -0.010 0.000 2.361 118 G HA2 0.538 4.498 3.960 -0.000 0.000 0.260 118 G HA3 0.538 4.498 3.960 -0.000 0.000 0.260 118 G C 0.109 175.023 174.900 0.022 0.000 1.261 118 G CA 1.006 46.107 45.100 0.002 0.000 0.897 118 G HN 1.320 nan 8.290 nan 0.000 0.499 119 S N 1.322 117.045 115.700 0.039 0.000 2.647 119 S HA 0.620 5.090 4.470 -0.000 0.000 0.300 119 S C -0.782 173.903 174.600 0.142 0.000 1.129 119 S CA -0.614 57.638 58.200 0.087 0.000 1.029 119 S CB 1.455 64.685 63.200 0.051 0.000 1.007 119 S HN 0.575 nan 8.310 nan 0.000 0.484 120 V N 4.560 124.574 119.914 0.167 0.000 2.638 120 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 120 V C 0.015 176.136 176.094 0.047 0.000 1.052 120 V CA -0.872 61.494 62.300 0.111 0.000 0.885 120 V CB 1.724 33.565 31.823 0.031 0.000 0.999 120 V HN 0.943 nan 8.190 nan 0.000 0.424 121 E N 2.886 123.011 120.200 -0.124 0.000 2.354 121 E HA 0.341 4.691 4.350 -0.000 0.000 0.269 121 E C -1.147 175.272 176.600 -0.300 0.000 1.036 121 E CA -0.078 55.986 56.400 -0.559 0.000 0.876 121 E CB 0.952 30.192 29.700 -0.767 0.000 1.009 121 E HN 0.741 nan 8.360 nan 0.000 0.416 122 D N 1.946 122.164 120.400 -0.302 0.000 2.583 122 D HA 0.124 4.764 4.640 -0.000 0.000 0.248 122 D C 0.836 177.000 176.300 -0.227 0.000 1.209 122 D CA -0.515 53.345 54.000 -0.233 0.000 0.848 122 D CB 1.267 41.949 40.800 -0.198 0.000 1.431 122 D HN 0.496 nan 8.370 nan 0.000 0.436 123 I N -0.642 119.770 120.570 -0.263 0.000 2.546 123 I HA 0.060 4.230 4.170 -0.000 0.000 0.255 123 I C 0.233 176.237 176.117 -0.189 0.000 1.163 123 I CA 0.822 62.001 61.300 -0.203 0.000 1.457 123 I CB -0.277 37.622 38.000 -0.168 0.000 1.092 123 I HN 0.283 nan 8.210 nan 0.000 0.434 124 Y N -0.179 119.970 120.300 -0.252 0.000 2.638 124 Y HA 0.887 5.437 4.550 -0.000 0.000 0.335 124 Y C -0.896 174.926 175.900 -0.129 0.000 1.155 124 Y CA -1.617 56.335 58.100 -0.248 0.000 1.046 124 Y CB 0.628 38.819 38.460 -0.448 0.000 1.303 124 Y HN 0.070 nan 8.280 nan 0.000 0.460 125 A N 0.993 123.893 122.820 0.134 0.000 2.612 125 A HA 0.810 5.130 4.320 -0.000 0.000 0.293 125 A C -1.493 176.055 177.584 -0.061 0.000 1.075 125 A CA -0.229 51.870 52.037 0.104 0.000 0.680 125 A CB 1.528 20.592 19.000 0.107 0.000 1.279 125 A HN 1.276 nan 8.150 nan 0.000 0.411 126 S N -0.598 115.036 115.700 -0.111 0.000 2.546 126 S HA 0.876 5.346 4.470 -0.000 0.000 0.274 126 S C -0.423 174.224 174.600 0.079 0.000 1.121 126 S CA 0.366 58.483 58.200 -0.138 0.000 0.887 126 S CB 1.603 64.533 63.200 -0.450 0.000 1.094 126 S HN 1.990 nan 8.310 nan 0.000 0.474 127 T N 0.224 114.819 114.554 0.069 0.000 2.887 127 T HA 0.935 5.285 4.350 -0.000 0.000 0.292 127 T C 0.418 175.172 174.700 0.089 0.000 1.087 127 T CA -0.061 62.100 62.100 0.101 0.000 1.009 127 T CB 0.799 69.721 68.868 0.090 0.000 1.203 127 T HN 2.036 nan 8.240 nan 0.000 0.518 128 G N 0.590 109.444 108.800 0.091 0.000 2.712 128 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.683 128 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.683 128 G C 0.710 175.670 174.900 0.099 0.000 1.320 128 G CA 0.413 45.566 45.100 0.088 0.000 0.847 128 G HN 1.889 nan 8.290 nan 0.000 0.553 129 S N -1.003 114.759 115.700 0.103 0.000 2.419 129 S HA 0.040 4.510 4.470 -0.000 0.000 0.235 129 S C 2.367 177.079 174.600 0.188 0.000 1.019 129 S CA 2.040 60.314 58.200 0.123 0.000 0.982 129 S CB -0.258 63.016 63.200 0.123 0.000 0.789 129 S HN 2.150 nan 8.310 nan 0.000 0.490 130 G N 1.375 110.298 108.800 0.205 0.000 2.920 130 G HA2 0.079 4.039 3.960 -0.000 0.000 0.208 130 G HA3 0.079 4.039 3.960 -0.000 0.000 0.208 130 G C 1.476 176.544 174.900 0.281 0.000 1.159 130 G CA 0.527 45.829 45.100 0.338 0.000 0.784 130 G HN 0.697 nan 8.290 nan 0.000 0.535 131 S N 1.633 117.424 115.700 0.152 0.000 2.382 131 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 131 S C 0.124 174.822 174.600 0.163 0.000 1.027 131 S CA 1.155 59.432 58.200 0.129 0.000 0.991 131 S CB -1.032 62.275 63.200 0.178 0.000 0.823 131 S HN 0.278 nan 8.310 nan 0.000 0.469 132 P HA 0.004 nan 4.420 nan 0.000 0.216 132 P C 0.971 178.180 177.300 -0.153 0.000 1.153 132 P CA 0.947 63.979 63.100 -0.114 0.000 0.848 132 P CB -0.251 31.204 31.700 -0.408 0.000 0.787 133 F N -0.827 119.176 119.950 0.088 0.000 2.134 133 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 133 F C 2.388 178.204 175.800 0.027 0.000 1.097 133 F CA 0.968 58.998 58.000 0.050 0.000 1.264 133 F CB -1.912 37.106 39.000 0.029 0.000 1.001 133 F HN -0.269 nan 8.300 nan 0.000 0.479 134 V N -0.817 119.195 119.914 0.162 0.000 2.287 134 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 134 V C 2.137 178.183 176.094 -0.080 0.000 1.053 134 V CA 1.904 64.198 62.300 -0.010 0.000 1.027 134 V CB -0.918 30.838 31.823 -0.112 0.000 0.646 134 V HN 0.272 nan 8.190 nan 0.000 0.447 135 Y N 1.301 121.608 120.300 0.012 0.000 2.207 135 Y HA -0.146 4.404 4.550 -0.000 0.000 0.287 135 Y C 2.485 178.392 175.900 0.011 0.000 1.156 135 Y CA 1.514 59.626 58.100 0.020 0.000 1.182 135 Y CB -1.151 37.330 38.460 0.034 0.000 0.979 135 Y HN 0.272 nan 8.280 nan 0.000 0.521 136 G N -0.495 108.397 108.800 0.154 0.000 2.459 136 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 136 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 136 G C 1.824 176.764 174.900 0.068 0.000 1.183 136 G CA 1.579 46.742 45.100 0.105 0.000 0.776 136 G HN 0.282 nan 8.290 nan 0.000 0.552 137 V N 0.978 120.918 119.914 0.042 0.000 2.343 137 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 137 V C 2.930 179.001 176.094 -0.039 0.000 1.051 137 V CA 1.567 63.870 62.300 0.005 0.000 1.036 137 V CB -0.465 31.354 31.823 -0.007 0.000 0.654 137 V HN 0.335 nan 8.190 nan 0.000 0.451 138 L N -0.672 120.479 121.223 -0.121 0.000 2.056 138 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 138 L C 2.750 179.554 176.870 -0.111 0.000 1.078 138 L CA 1.238 55.906 54.840 -0.287 0.000 0.749 138 L CB -0.684 40.892 42.059 -0.804 0.000 0.901 138 L HN 0.286 nan 8.230 nan 0.000 0.433 139 E N -0.255 119.973 120.200 0.047 0.000 2.085 139 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 139 E C 2.375 179.039 176.600 0.106 0.000 0.994 139 E CA 1.652 58.143 56.400 0.152 0.000 0.801 139 E CB -0.182 29.612 29.700 0.157 0.000 0.743 139 E HN 0.304 nan 8.360 nan 0.000 0.453 140 S N -0.259 115.480 115.700 0.065 0.000 2.395 140 S HA -0.084 4.385 4.470 -0.000 0.000 0.225 140 S C 1.612 176.238 174.600 0.043 0.000 1.027 140 S CA 1.020 59.251 58.200 0.051 0.000 0.965 140 S CB 0.182 63.405 63.200 0.039 0.000 0.812 140 S HN 0.211 nan 8.310 nan 0.000 0.482 141 Q N -1.397 118.424 119.800 0.034 0.000 2.211 141 Q HA 0.239 4.579 4.340 -0.000 0.000 0.242 141 Q C -0.574 175.438 176.000 0.020 0.000 0.825 141 Q CA -0.329 55.483 55.803 0.015 0.000 0.951 141 Q CB 0.514 29.250 28.738 -0.004 0.000 1.130 141 Q HN 0.624 nan 8.270 nan 0.000 0.496 142 Y N 1.548 121.797 120.300 -0.084 0.000 2.511 142 Y HA 0.213 4.763 4.550 -0.000 0.000 0.332 142 Y C -0.438 175.461 175.900 -0.002 0.000 1.177 142 Y CA 0.238 58.288 58.100 -0.084 0.000 1.422 142 Y CB 0.971 39.326 38.460 -0.175 0.000 1.271 142 Y HN -0.201 nan 8.280 nan 0.000 0.550 143 S N 4.519 119.777 115.700 -0.737 0.000 2.557 143 S HA 0.253 4.723 4.470 -0.000 0.000 0.291 143 S C 0.348 174.405 174.600 -0.905 0.000 1.116 143 S CA -0.723 57.120 58.200 -0.595 0.000 0.992 143 S CB 1.144 64.180 63.200 -0.273 0.000 1.028 143 S HN 0.913 nan 8.310 nan 0.000 0.484 144 E N 2.493 122.368 120.200 -0.541 0.000 2.331 144 E HA -0.120 4.230 4.350 -0.000 0.000 0.199 144 E C 0.959 177.459 176.600 -0.167 0.000 1.008 144 E CA 0.961 57.219 56.400 -0.236 0.000 0.843 144 E CB 0.099 29.810 29.700 0.018 0.000 0.761 144 E HN 0.547 nan 8.360 nan 0.000 0.507 145 K N -0.202 120.091 120.400 -0.178 0.000 2.404 145 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 145 K C 0.475 177.006 176.600 -0.115 0.000 1.023 145 K CA -0.155 56.066 56.287 -0.111 0.000 1.094 145 K CB 0.251 32.701 32.500 -0.083 0.000 0.841 145 K HN 0.082 nan 8.250 nan 0.000 0.523 146 M N 1.945 121.444 119.600 -0.169 0.000 2.252 146 M HA -0.055 4.425 4.480 -0.000 0.000 0.329 146 M C 0.834 177.085 176.300 -0.082 0.000 1.101 146 M CA 0.466 55.687 55.300 -0.132 0.000 1.117 146 M CB 0.458 32.956 32.600 -0.171 0.000 1.563 146 M HN 0.155 nan 8.290 nan 0.000 0.445 147 T N -0.533 113.984 114.554 -0.060 0.000 2.788 147 T HA 0.213 4.563 4.350 -0.000 0.000 0.287 147 T C 1.137 175.815 174.700 -0.035 0.000 1.007 147 T CA -1.141 60.934 62.100 -0.041 0.000 1.005 147 T CB 0.784 69.631 68.868 -0.034 0.000 1.012 147 T HN 0.439 nan 8.240 nan 0.000 0.530 148 V N 1.218 121.117 119.914 -0.026 0.000 2.287 148 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 148 V C 2.549 178.629 176.094 -0.024 0.000 1.053 148 V CA 2.217 64.504 62.300 -0.021 0.000 1.027 148 V CB -0.897 30.915 31.823 -0.019 0.000 0.646 148 V HN 0.876 nan 8.190 nan 0.000 0.447 149 D N -0.225 120.160 120.400 -0.025 0.000 2.123 149 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 149 D C 2.249 178.532 176.300 -0.028 0.000 0.992 149 D CA 1.402 55.387 54.000 -0.025 0.000 0.833 149 D CB -0.190 40.596 40.800 -0.023 0.000 0.954 149 D HN 0.569 nan 8.370 nan 0.000 0.455 150 E N -0.089 120.091 120.200 -0.034 0.000 2.077 150 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 150 E C 2.181 178.759 176.600 -0.038 0.000 0.989 150 E CA 1.004 57.380 56.400 -0.040 0.000 0.800 150 E CB -0.205 29.463 29.700 -0.054 0.000 0.746 150 E HN 0.288 nan 8.360 nan 0.000 0.452 151 G N 0.729 109.510 108.800 -0.032 0.000 2.402 151 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 151 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 151 G C 1.733 176.625 174.900 -0.012 0.000 1.162 151 G CA 0.646 45.739 45.100 -0.012 0.000 0.777 151 G HN 0.112 nan 8.290 nan 0.000 0.539 152 V N 1.472 121.374 119.914 -0.020 0.000 2.287 152 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 152 V C 2.585 178.664 176.094 -0.025 0.000 1.053 152 V CA 2.202 64.487 62.300 -0.025 0.000 1.027 152 V CB -0.450 31.356 31.823 -0.029 0.000 0.646 152 V HN 0.254 nan 8.190 nan 0.000 0.447 153 D N -0.172 120.213 120.400 -0.025 0.000 2.123 153 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 153 D C 1.951 178.236 176.300 -0.025 0.000 0.992 153 D CA 1.239 55.224 54.000 -0.025 0.000 0.833 153 D CB -0.349 40.436 40.800 -0.025 0.000 0.954 153 D HN 0.353 nan 8.370 nan 0.000 0.455 154 L N 0.938 122.145 121.223 -0.026 0.000 1.994 154 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 154 L C 2.447 179.297 176.870 -0.034 0.000 1.071 154 L CA 1.559 56.383 54.840 -0.027 0.000 0.745 154 L CB -0.794 41.255 42.059 -0.017 0.000 0.892 154 L HN 0.084 nan 8.230 nan 0.000 0.431 155 V N -2.168 117.727 119.914 -0.032 0.000 2.407 155 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 155 V C 2.426 178.499 176.094 -0.035 0.000 1.055 155 V CA 2.011 64.286 62.300 -0.041 0.000 1.049 155 V CB -0.979 30.822 31.823 -0.036 0.000 0.662 155 V HN 0.465 nan 8.190 nan 0.000 0.455 156 I N -0.050 120.503 120.570 -0.029 0.000 2.179 156 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 156 I C 3.138 179.241 176.117 -0.024 0.000 1.088 156 I CA 1.866 63.151 61.300 -0.026 0.000 1.357 156 I CB -0.446 37.540 38.000 -0.024 0.000 1.051 156 I HN 0.225 nan 8.210 nan 0.000 0.409 157 R N 0.719 121.204 120.500 -0.024 0.000 2.091 157 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 157 R C 2.417 178.705 176.300 -0.019 0.000 1.136 157 R CA 1.609 57.696 56.100 -0.021 0.000 0.959 157 R CB -0.596 29.692 30.300 -0.020 0.000 0.856 157 R HN 0.386 nan 8.270 nan 0.000 0.437 158 A N 1.488 124.292 122.820 -0.027 0.000 1.858 158 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 158 A C 2.217 179.795 177.584 -0.009 0.000 1.190 158 A CA 1.278 53.300 52.037 -0.025 0.000 0.617 158 A CB -0.524 18.438 19.000 -0.064 0.000 0.827 158 A HN 0.180 nan 8.150 nan 0.000 0.443 159 I N -0.106 120.453 120.570 -0.017 0.000 2.315 159 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 159 I C 2.571 178.679 176.117 -0.014 0.000 1.117 159 I CA 1.298 62.593 61.300 -0.008 0.000 1.404 159 I CB -0.362 37.631 38.000 -0.013 0.000 1.071 159 I HN 0.217 nan 8.210 nan 0.000 0.419 160 S N 1.046 116.733 115.700 -0.020 0.000 2.383 160 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 160 S C 2.289 176.865 174.600 -0.041 0.000 1.030 160 S CA 1.387 59.570 58.200 -0.028 0.000 1.002 160 S CB -0.350 62.835 63.200 -0.025 0.000 0.829 160 S HN 0.557 nan 8.310 nan 0.000 0.467 161 A N 1.633 124.435 122.820 -0.030 0.000 1.898 161 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 161 A C 2.381 179.903 177.584 -0.104 0.000 1.181 161 A CA 1.634 53.647 52.037 -0.041 0.000 0.620 161 A CB -1.114 17.892 19.000 0.011 0.000 0.819 161 A HN 0.514 nan 8.150 nan 0.000 0.442 162 A N -0.077 122.718 122.820 -0.041 0.000 1.908 162 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 162 A C 2.090 179.570 177.584 -0.173 0.000 1.181 162 A CA 1.913 53.908 52.037 -0.069 0.000 0.627 162 A CB -0.451 18.610 19.000 0.102 0.000 0.818 162 A HN 0.547 nan 8.150 nan 0.000 0.445 163 K N -0.658 119.683 120.400 -0.098 0.000 2.147 163 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 163 K C 2.131 178.653 176.600 -0.130 0.000 1.049 163 K CA 1.182 57.416 56.287 -0.089 0.000 0.936 163 K CB -0.077 32.393 32.500 -0.049 0.000 0.722 163 K HN 0.405 nan 8.250 nan 0.000 0.446 164 Q N 0.077 119.781 119.800 -0.160 0.000 2.224 164 Q HA -0.067 4.273 4.340 -0.000 0.000 0.203 164 Q C 1.493 177.351 176.000 -0.236 0.000 0.970 164 Q CA 1.180 56.886 55.803 -0.162 0.000 0.865 164 Q CB 0.295 28.953 28.738 -0.134 0.000 0.922 164 Q HN 0.195 nan 8.270 nan 0.000 0.445 165 R N -0.298 119.942 120.500 -0.433 0.000 2.469 165 R HA 0.133 4.473 4.340 -0.000 0.000 0.250 165 R C -0.310 175.659 176.300 -0.551 0.000 0.909 165 R CA 0.044 55.776 56.100 -0.613 0.000 1.050 165 R CB 0.674 30.315 30.300 -1.098 0.000 1.256 165 R HN 0.057 nan 8.270 nan 0.000 0.550 166 D N 0.628 120.789 120.400 -0.398 0.000 2.453 166 D HA 0.068 4.708 4.640 -0.000 0.000 0.238 166 D C 0.840 177.119 176.300 -0.036 0.000 1.088 166 D CA -0.191 53.757 54.000 -0.086 0.000 0.854 166 D CB 1.397 42.239 40.800 0.069 0.000 1.076 166 D HN -0.038 nan 8.370 nan 0.000 0.533 167 S N 2.337 118.036 115.700 -0.003 0.000 2.515 167 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 167 S C 1.632 176.249 174.600 0.029 0.000 0.987 167 S CA 0.466 58.669 58.200 0.005 0.000 0.936 167 S CB 0.022 63.229 63.200 0.011 0.000 0.766 167 S HN 0.408 nan 8.310 nan 0.000 0.528 168 A N 0.537 123.385 122.820 0.048 0.000 2.251 168 A HA 0.528 4.848 4.320 -0.000 0.000 0.209 168 A C 0.810 178.427 177.584 0.056 0.000 1.187 168 A CA -0.285 51.787 52.037 0.059 0.000 0.823 168 A CB -0.031 19.013 19.000 0.073 0.000 0.846 168 A HN 0.403 nan 8.150 nan 0.000 0.486 169 S N -1.038 114.686 115.700 0.040 0.000 2.532 169 S HA 0.781 5.251 4.470 -0.000 0.000 0.301 169 S C 0.086 174.695 174.600 0.015 0.000 1.083 169 S CA 0.027 58.246 58.200 0.032 0.000 1.025 169 S CB 1.838 65.057 63.200 0.032 0.000 1.056 169 S HN 1.039 nan 8.310 nan 0.000 0.494 170 G N -0.081 108.729 108.800 0.016 0.000 2.322 170 G HA2 0.616 4.576 3.960 -0.000 0.000 0.295 170 G HA3 0.616 4.576 3.960 -0.000 0.000 0.295 170 G C -0.322 174.586 174.900 0.012 0.000 1.369 170 G CA 0.378 45.484 45.100 0.009 0.000 0.821 170 G HN 1.462 nan 8.290 nan 0.000 0.536 171 G N -1.174 107.631 108.800 0.008 0.000 2.698 171 G HA2 0.334 4.294 3.960 -0.000 0.000 0.225 171 G HA3 0.334 4.294 3.960 -0.000 0.000 0.225 171 G C 0.059 174.960 174.900 0.001 0.000 1.345 171 G CA 0.483 45.588 45.100 0.009 0.000 0.871 171 G HN 2.084 nan 8.290 nan 0.000 0.540 172 M N 0.173 119.772 119.600 -0.001 0.000 2.238 172 M HA 0.610 5.090 4.480 -0.000 0.000 0.347 172 M C 0.613 176.906 176.300 -0.012 0.000 1.173 172 M CA -0.450 54.846 55.300 -0.008 0.000 1.147 172 M CB 0.093 32.688 32.600 -0.009 0.000 1.547 172 M HN 0.462 nan 8.290 nan 0.000 0.455 173 I N 3.474 124.035 120.570 -0.016 0.000 2.474 173 I HA 0.150 4.320 4.170 -0.000 0.000 0.287 173 I C -0.213 175.888 176.117 -0.026 0.000 1.048 173 I CA -0.163 61.126 61.300 -0.020 0.000 1.383 173 I CB 0.730 38.718 38.000 -0.020 0.000 1.412 173 I HN 0.557 nan 8.210 nan 0.000 0.531 174 D N 5.854 126.235 120.400 -0.032 0.000 2.308 174 D HA 0.506 5.146 4.640 -0.000 0.000 0.242 174 D C -1.129 175.146 176.300 -0.042 0.000 1.059 174 D CA -0.202 53.774 54.000 -0.040 0.000 0.830 174 D CB 1.744 42.511 40.800 -0.056 0.000 1.161 174 D HN 0.078 nan 8.370 nan 0.000 0.494 175 V N 1.945 121.829 119.914 -0.049 0.000 2.656 175 V HA 0.874 4.994 4.120 -0.000 0.000 0.307 175 V C -0.172 175.861 176.094 -0.102 0.000 1.051 175 V CA -0.933 61.330 62.300 -0.062 0.000 0.893 175 V CB 1.551 33.341 31.823 -0.055 0.000 0.999 175 V HN 0.734 nan 8.190 nan 0.000 0.426 176 A N 3.676 126.407 122.820 -0.149 0.000 2.386 176 A HA 0.920 5.240 4.320 -0.000 0.000 0.311 176 A C -1.100 176.320 177.584 -0.273 0.000 1.068 176 A CA -0.600 51.249 52.037 -0.314 0.000 0.743 176 A CB 1.914 20.559 19.000 -0.592 0.000 1.258 176 A HN 0.693 nan 8.150 nan 0.000 0.429 177 V N 2.972 122.716 119.914 -0.282 0.000 2.495 177 V HA 0.473 4.593 4.120 -0.000 0.000 0.298 177 V C -0.450 175.539 176.094 -0.176 0.000 1.031 177 V CA -0.232 61.966 62.300 -0.170 0.000 0.871 177 V CB 1.417 33.182 31.823 -0.096 0.000 0.988 177 V HN 0.715 nan 8.190 nan 0.000 0.432 178 I N 4.636 125.160 120.570 -0.078 0.000 2.389 178 I HA 0.601 4.771 4.170 -0.000 0.000 0.288 178 I C 0.089 176.248 176.117 0.071 0.000 0.999 178 I CA -0.188 61.126 61.300 0.024 0.000 1.129 178 I CB 1.989 40.052 38.000 0.104 0.000 1.288 178 I HN 0.758 nan 8.210 nan 0.000 0.444 179 T N 1.108 115.730 114.554 0.114 0.000 2.906 179 T HA 0.442 4.792 4.350 -0.000 0.000 0.295 179 T C 0.582 175.378 174.700 0.160 0.000 1.075 179 T CA -0.882 61.275 62.100 0.095 0.000 1.005 179 T CB 2.583 71.483 68.868 0.055 0.000 1.136 179 T HN 0.481 nan 8.240 nan 0.000 0.498 180 R N 1.088 121.608 120.500 0.034 0.000 2.091 180 R HA -0.048 4.292 4.340 -0.000 0.000 0.238 180 R C 2.315 178.675 176.300 0.099 0.000 1.136 180 R CA 2.068 58.138 56.100 -0.050 0.000 0.959 180 R CB -0.500 29.727 30.300 -0.121 0.000 0.856 180 R HN 0.805 nan 8.270 nan 0.000 0.437 181 K N -0.632 119.814 120.400 0.075 0.000 2.026 181 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 181 K C 0.592 177.258 176.600 0.109 0.000 1.048 181 K CA 2.028 58.362 56.287 0.077 0.000 0.929 181 K CB 0.060 32.586 32.500 0.043 0.000 0.713 181 K HN 0.162 nan 8.250 nan 0.000 0.439 182 D N -0.864 119.606 120.400 0.116 0.000 2.441 182 D HA 0.155 4.795 4.640 -0.000 0.000 0.210 182 D C 0.715 177.083 176.300 0.113 0.000 1.102 182 D CA 0.820 54.876 54.000 0.093 0.000 0.840 182 D CB 1.110 41.941 40.800 0.052 0.000 0.990 182 D HN 0.473 nan 8.370 nan 0.000 0.505 183 G N 1.187 110.114 108.800 0.211 0.000 2.553 183 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.242 183 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.242 183 G C -0.536 174.455 174.900 0.153 0.000 1.277 183 G CA -0.410 44.791 45.100 0.168 0.000 0.910 183 G HN 0.242 nan 8.290 nan 0.000 0.576 184 Y N 0.556 120.837 120.300 -0.033 0.000 2.436 184 Y HA 0.514 5.064 4.550 -0.000 0.000 0.343 184 Y C 0.358 176.253 175.900 -0.008 0.000 1.008 184 Y CA -0.208 57.890 58.100 -0.004 0.000 1.241 184 Y CB 0.811 39.256 38.460 -0.026 0.000 1.153 184 Y HN 0.525 nan 8.280 nan 0.000 0.521 185 V N 7.510 127.313 119.914 -0.185 0.000 2.409 185 V HA 0.205 4.325 4.120 -0.000 0.000 0.290 185 V C -0.433 175.529 176.094 -0.220 0.000 1.017 185 V CA -0.998 61.243 62.300 -0.098 0.000 0.841 185 V CB 1.400 33.189 31.823 -0.057 0.000 1.003 185 V HN 0.711 nan 8.190 nan 0.000 0.426 186 Q N 4.496 124.252 119.800 -0.073 0.000 2.288 186 Q HA 0.452 4.792 4.340 -0.000 0.000 0.258 186 Q C -0.726 175.246 176.000 -0.047 0.000 0.957 186 Q CA -0.467 55.299 55.803 -0.062 0.000 0.919 186 Q CB 0.933 29.714 28.738 0.071 0.000 1.185 186 Q HN 0.677 nan 8.270 nan 0.000 0.408 187 L N 6.533 127.718 121.223 -0.065 0.000 2.453 187 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 187 L C -1.963 174.890 176.870 -0.027 0.000 1.182 187 L CA -1.907 52.907 54.840 -0.044 0.000 0.858 187 L CB 0.088 42.117 42.059 -0.049 0.000 1.120 187 L HN 0.523 nan 8.230 nan 0.000 0.474 188 P HA 0.043 nan 4.420 nan 0.000 0.268 188 P C 0.604 177.895 177.300 -0.016 0.000 1.205 188 P CA -0.082 63.010 63.100 -0.013 0.000 0.771 188 P CB 0.655 32.349 31.700 -0.010 0.000 0.858 189 T N 0.894 115.440 114.554 -0.013 0.000 2.759 189 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 189 T C 1.226 175.919 174.700 -0.012 0.000 1.042 189 T CA 2.012 64.103 62.100 -0.014 0.000 1.140 189 T CB -0.772 68.089 68.868 -0.012 0.000 0.864 189 T HN 0.645 nan 8.240 nan 0.000 0.455 190 D N 1.218 121.612 120.400 -0.010 0.000 2.144 190 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 190 D C 2.004 178.297 176.300 -0.011 0.000 0.984 190 D CA 1.158 55.153 54.000 -0.009 0.000 0.834 190 D CB -0.725 40.070 40.800 -0.007 0.000 0.955 190 D HN 0.455 nan 8.370 nan 0.000 0.465 191 Q N -0.250 119.542 119.800 -0.013 0.000 2.079 191 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 191 Q C 2.096 178.085 176.000 -0.017 0.000 0.974 191 Q CA 0.979 56.773 55.803 -0.015 0.000 0.840 191 Q CB 0.041 28.769 28.738 -0.017 0.000 0.898 191 Q HN 0.229 nan 8.270 nan 0.000 0.430 192 I N 1.154 121.713 120.570 -0.019 0.000 2.179 192 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 192 I C 2.076 178.182 176.117 -0.017 0.000 1.088 192 I CA 1.509 62.797 61.300 -0.020 0.000 1.357 192 I CB -1.318 36.669 38.000 -0.022 0.000 1.051 192 I HN 0.325 nan 8.210 nan 0.000 0.409 193 E N 0.558 120.750 120.200 -0.015 0.000 2.085 193 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 193 E C 2.337 178.930 176.600 -0.012 0.000 0.994 193 E CA 1.812 58.205 56.400 -0.013 0.000 0.801 193 E CB -0.119 29.575 29.700 -0.010 0.000 0.743 193 E HN 0.382 nan 8.360 nan 0.000 0.453 194 S N 0.362 116.055 115.700 -0.012 0.000 2.383 194 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 194 S C 1.901 176.494 174.600 -0.013 0.000 1.026 194 S CA 0.953 59.146 58.200 -0.012 0.000 0.981 194 S CB 0.002 63.195 63.200 -0.011 0.000 0.818 194 S HN 0.138 nan 8.310 nan 0.000 0.472 195 R N 0.202 120.693 120.500 -0.015 0.000 2.092 195 R HA 0.109 4.449 4.340 -0.000 0.000 0.231 195 R C 2.308 178.598 176.300 -0.016 0.000 1.119 195 R CA 1.623 57.714 56.100 -0.016 0.000 0.970 195 R CB -0.460 29.829 30.300 -0.019 0.000 0.864 195 R HN 0.469 nan 8.270 nan 0.000 0.440 196 I N 0.329 120.890 120.570 -0.016 0.000 2.179 196 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 196 I C 2.810 178.919 176.117 -0.014 0.000 1.088 196 I CA 1.243 62.534 61.300 -0.015 0.000 1.357 196 I CB -0.280 37.711 38.000 -0.015 0.000 1.051 196 I HN 0.170 nan 8.210 nan 0.000 0.409 197 R N 1.548 122.040 120.500 -0.013 0.000 2.070 197 R HA -0.244 4.096 4.340 -0.000 0.000 0.233 197 R C 2.415 178.709 176.300 -0.011 0.000 1.137 197 R CA 2.033 58.126 56.100 -0.011 0.000 0.945 197 R CB -0.272 30.022 30.300 -0.010 0.000 0.845 197 R HN 0.266 nan 8.270 nan 0.000 0.430 198 K N 0.666 121.059 120.400 -0.012 0.000 2.152 198 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 198 K C 1.859 178.451 176.600 -0.012 0.000 1.048 198 K CA 1.463 57.743 56.287 -0.012 0.000 0.933 198 K CB -0.127 32.366 32.500 -0.012 0.000 0.721 198 K HN 0.272 nan 8.250 nan 0.000 0.447 199 L N 0.180 121.395 121.223 -0.013 0.000 2.554 199 L HA 0.126 4.466 4.340 -0.000 0.000 0.226 199 L C 0.891 177.753 176.870 -0.013 0.000 1.137 199 L CA 0.471 55.303 54.840 -0.014 0.000 0.863 199 L CB -0.008 42.042 42.059 -0.016 0.000 0.985 199 L HN 0.551 nan 8.230 nan 0.000 0.451 200 G N 0.771 109.564 108.800 -0.012 0.000 2.289 200 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.280 200 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.280 200 G C -0.118 174.775 174.900 -0.013 0.000 1.089 200 G CA 0.094 45.188 45.100 -0.012 0.000 0.939 200 G HN 0.221 nan 8.290 nan 0.000 0.499 201 L N -1.539 119.676 121.223 -0.014 0.000 2.558 201 L HA 0.855 5.195 4.340 -0.000 0.000 0.260 201 L C 0.969 177.829 176.870 -0.016 0.000 1.130 201 L CA -1.520 53.311 54.840 -0.016 0.000 1.049 201 L CB 1.059 43.107 42.059 -0.018 0.000 1.758 201 L HN 0.124 nan 8.230 nan 0.000 0.555 202 I N -0.498 120.061 120.570 -0.018 0.000 3.074 202 I HA 0.419 4.589 4.170 -0.000 0.000 0.310 202 I C -0.424 175.682 176.117 -0.018 0.000 1.153 202 I CA -0.837 60.452 61.300 -0.018 0.000 0.993 202 I CB 2.333 40.321 38.000 -0.020 0.000 1.237 202 I HN 0.472 nan 8.210 nan 0.000 0.443 203 L N 0.000 121.214 121.223 -0.015 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502