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 1pma_1_V 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 0.000 174.733 174.700 0.056 0.000 1.109 1 T CA 0.000 62.129 62.100 0.048 0.000 1.349 1 T CB 0.000 68.893 68.868 0.041 0.000 0.612 2 T N 8.238 122.824 114.554 0.054 0.000 2.921 2 T HA 0.678 nan 4.350 nan 0.000 0.297 2 T C -2.343 172.382 174.700 0.042 0.000 1.013 2 T CA -1.568 60.568 62.100 0.059 0.000 0.990 2 T CB 2.255 71.173 68.868 0.082 0.000 1.023 2 T HN 0.131 8.699 8.240 0.046 -0.301 0.447 3 T N 4.394 118.973 114.554 0.041 0.000 2.916 3 T HA 1.021 nan 4.350 nan 0.000 0.292 3 T C -2.714 171.998 174.700 0.020 0.000 1.055 3 T CA -2.731 59.387 62.100 0.030 0.000 1.009 3 T CB 3.516 72.406 68.868 0.038 0.000 1.118 3 T HN 0.576 8.845 8.240 0.049 0.000 0.497 4 V N 0.670 120.590 119.914 0.009 0.000 3.000 4 V HA 0.828 nan 4.120 nan 0.000 0.300 4 V C -2.555 173.538 176.094 -0.002 0.000 1.251 4 V CA -1.465 60.828 62.300 -0.012 0.000 0.972 4 V CB 4.122 35.925 31.823 -0.033 0.000 1.065 4 V HN 0.620 8.818 8.190 0.012 0.000 0.431 5 G N 5.528 114.325 108.800 -0.004 0.000 2.542 5 G HA2 1.025 nan 3.960 nan 0.000 0.311 5 G HA3 1.025 nan 3.960 nan 0.000 0.311 5 G C -3.486 171.413 174.900 -0.001 0.000 1.298 5 G CA -1.645 43.461 45.100 0.010 0.000 0.973 5 G HN 0.839 9.118 8.290 -0.019 0.000 0.487 6 I N 2.128 122.696 120.570 -0.002 0.000 2.607 6 I HA 0.720 nan 4.170 nan 0.000 0.290 6 I C -2.439 173.682 176.117 0.006 0.000 1.129 6 I CA -1.753 59.533 61.300 -0.022 0.000 1.042 6 I CB 3.731 41.703 38.000 -0.047 0.000 1.242 6 I HN 0.815 9.030 8.210 0.007 0.000 0.421 7 T N 9.702 124.259 114.554 0.005 0.000 2.837 7 T HA 0.881 nan 4.350 nan 0.000 0.285 7 T C -1.680 173.088 174.700 0.113 0.000 0.984 7 T CA -0.091 62.028 62.100 0.032 0.000 1.049 7 T CB 0.453 69.323 68.868 0.002 0.000 0.947 7 T HN 0.509 8.728 8.240 -0.036 0.000 0.472 8 L N 1.182 122.448 121.223 0.072 0.000 2.545 8 L HA 0.721 nan 4.340 nan 0.000 0.258 8 L C -0.540 176.339 176.870 0.014 0.000 0.942 8 L CA -0.972 53.911 54.840 0.072 0.000 0.855 8 L CB 1.832 43.936 42.059 0.075 0.000 1.374 8 L HN 0.221 8.470 8.230 0.030 0.000 0.411 9 K N 5.293 125.693 120.400 0.001 0.000 3.013 9 K HA -0.498 nan 4.320 nan 0.000 0.277 9 K C -0.522 176.061 176.600 -0.028 0.000 0.694 9 K CA 2.313 58.589 56.287 -0.018 0.000 1.164 9 K CB -0.437 32.049 32.500 -0.023 0.000 0.824 9 K HN 0.790 9.045 8.250 0.009 0.000 0.710 10 D N -1.179 119.204 120.400 -0.028 0.000 2.945 10 D HA 0.215 nan 4.640 nan 0.000 0.366 10 D C -2.194 174.086 176.300 -0.032 0.000 1.352 10 D CA -0.203 53.775 54.000 -0.037 0.000 0.810 10 D CB 0.076 40.854 40.800 -0.036 0.000 1.170 10 D HN -0.074 8.282 8.370 -0.023 0.000 0.461 11 A N -2.267 120.537 122.820 -0.026 0.000 2.544 11 A HA 0.725 nan 4.320 nan 0.000 0.291 11 A C -3.372 174.209 177.584 -0.004 0.000 1.055 11 A CA 0.119 52.148 52.037 -0.014 0.000 0.651 11 A CB 3.260 22.253 19.000 -0.011 0.000 1.296 11 A HN 0.191 8.326 8.150 -0.025 0.000 0.431 12 V N -1.097 118.823 119.914 0.009 0.000 2.760 12 V HA 0.934 nan 4.120 nan 0.000 0.309 12 V C -2.504 173.599 176.094 0.015 0.000 1.077 12 V CA -1.973 60.340 62.300 0.020 0.000 0.910 12 V CB 3.387 35.235 31.823 0.042 0.000 1.008 12 V HN 0.126 8.324 8.190 0.013 0.000 0.424 13 I N 8.054 128.630 120.570 0.010 0.000 2.530 13 I HA 0.874 nan 4.170 nan 0.000 0.297 13 I C -1.542 174.578 176.117 0.004 0.000 1.011 13 I CA -1.225 60.070 61.300 -0.008 0.000 1.107 13 I CB 3.284 41.276 38.000 -0.013 0.000 1.285 13 I HN 0.688 8.907 8.210 0.015 0.000 0.436 14 M N 3.680 123.279 119.600 -0.003 0.000 2.386 14 M HA 0.815 nan 4.480 nan 0.000 0.293 14 M C -2.436 173.862 176.300 -0.004 0.000 1.120 14 M CA -0.776 54.534 55.300 0.016 0.000 0.909 14 M CB 4.436 37.074 32.600 0.062 0.000 1.661 14 M HN 0.688 8.960 8.290 -0.029 0.000 0.452 15 A N 0.969 123.787 122.820 -0.003 0.000 2.606 15 A HA 0.968 nan 4.320 nan 0.000 0.293 15 A C -2.690 174.890 177.584 -0.007 0.000 1.082 15 A CA -0.744 51.285 52.037 -0.013 0.000 0.685 15 A CB 3.854 22.843 19.000 -0.019 0.000 1.284 15 A HN 0.647 8.799 8.150 0.004 0.000 0.408 16 T N -4.104 110.441 114.554 -0.015 0.000 2.821 16 T HA 0.750 nan 4.350 nan 0.000 0.306 16 T C -1.442 173.251 174.700 -0.013 0.000 1.313 16 T CA -1.189 60.905 62.100 -0.009 0.000 1.012 16 T CB 3.174 72.031 68.868 -0.018 0.000 1.298 16 T HN 0.445 8.670 8.240 -0.025 0.000 0.502 17 E N 1.830 122.029 120.200 -0.002 0.000 4.111 17 E HA 0.722 nan 4.350 nan 0.000 0.312 17 E C -0.101 176.494 176.600 -0.009 0.000 1.208 17 E CA -1.187 55.212 56.400 -0.002 0.000 1.785 17 E CB 1.590 31.297 29.700 0.011 0.000 1.660 17 E HN -0.205 8.160 8.360 0.008 0.000 0.734 18 R N -6.239 114.260 120.500 -0.002 0.000 2.472 18 R HA 0.221 nan 4.340 nan 0.000 0.368 18 R C -0.728 175.579 176.300 0.011 0.000 0.825 18 R CA -0.701 55.397 56.100 -0.004 0.000 1.025 18 R CB 0.974 31.261 30.300 -0.022 0.000 1.541 18 R HN -0.119 8.153 8.270 0.004 0.000 0.589 19 R N 2.336 122.846 120.500 0.018 0.000 2.308 19 R HA 0.571 nan 4.340 nan 0.000 0.305 19 R C -2.216 174.099 176.300 0.025 0.000 1.053 19 R CA 0.123 56.236 56.100 0.022 0.000 0.957 19 R CB 2.233 32.544 30.300 0.019 0.000 1.022 19 R HN 0.286 8.965 8.270 0.018 -0.399 0.461 20 V N 5.705 125.639 119.914 0.033 0.000 2.409 20 V HA 0.626 nan 4.120 nan 0.000 0.291 20 V C -2.882 173.200 176.094 -0.021 0.000 1.020 20 V CA -1.974 60.347 62.300 0.035 0.000 0.848 20 V CB 3.018 34.889 31.823 0.081 0.000 0.990 20 V HN 0.769 8.985 8.190 0.043 0.000 0.430 21 T N 8.118 122.653 114.554 -0.032 0.000 2.916 21 T HA 0.679 nan 4.350 nan 0.000 0.292 21 T C -1.533 173.126 174.700 -0.068 0.000 1.064 21 T CA -1.621 60.430 62.100 -0.082 0.000 1.011 21 T CB 1.938 70.789 68.868 -0.030 0.000 1.152 21 T HN 0.254 8.491 8.240 -0.004 0.000 0.510 22 M N 6.175 125.718 119.600 -0.094 0.000 2.016 22 M HA 0.289 nan 4.480 nan 0.000 0.315 22 M C -0.880 175.448 176.300 0.045 0.000 0.930 22 M CA -0.467 54.817 55.300 -0.027 0.000 0.899 22 M CB -0.195 32.374 32.600 -0.051 0.000 1.401 22 M HN 0.518 8.608 8.290 -0.153 0.108 0.386 23 E N 2.944 123.170 120.200 0.043 0.000 3.010 23 E HA -0.557 nan 4.350 nan 0.000 0.383 23 E C -0.005 176.637 176.600 0.069 0.000 1.454 23 E CA 2.524 58.959 56.400 0.059 0.000 1.171 23 E CB -1.715 28.027 29.700 0.071 0.000 1.619 23 E HN 0.843 9.220 8.360 0.028 0.000 0.517 24 N N 0.787 119.546 118.700 0.099 0.000 2.294 24 N HA 0.004 nan 4.740 nan 0.000 0.186 24 N C -0.178 175.436 175.510 0.174 0.000 1.107 24 N CA 0.356 53.468 53.050 0.103 0.000 0.884 24 N CB 0.853 39.388 38.487 0.081 0.000 1.030 24 N HN 0.070 8.518 8.380 0.114 0.000 0.482 25 F N 4.254 124.201 119.950 -0.005 0.000 2.439 25 F HA 0.088 nan 4.527 nan 0.000 0.356 25 F C -1.816 173.968 175.800 -0.026 0.000 1.161 25 F CA -2.732 55.257 58.000 -0.018 0.000 1.151 25 F CB -0.548 38.439 39.000 -0.022 0.000 1.222 25 F HN -0.532 7.927 8.300 0.265 0.000 0.558 26 I N 8.392 129.029 120.570 0.111 0.000 2.372 26 I HA -0.012 nan 4.170 nan 0.000 0.298 26 I C -1.500 174.405 176.117 -0.354 0.000 1.137 26 I CA -0.078 61.159 61.300 -0.105 0.000 1.314 26 I CB -0.298 37.708 38.000 0.009 0.000 1.444 26 I HN 0.045 8.437 8.210 0.303 0.000 0.541 27 M N 7.674 126.852 119.600 -0.703 0.000 2.435 27 M HA -0.060 nan 4.480 nan 0.000 0.265 27 M C -0.357 175.482 176.300 -0.767 0.000 1.104 27 M CA 1.234 55.959 55.300 -0.958 0.000 1.140 27 M CB 1.164 33.012 32.600 -1.254 0.000 1.372 27 M HN -0.112 7.827 8.290 -0.586 0.000 0.456 28 H N -1.580 117.393 119.070 -0.162 0.000 2.906 28 H HA 0.380 nan 4.556 nan 0.000 0.324 28 H C -0.822 174.476 175.328 -0.051 0.000 0.973 28 H CA -0.858 55.141 56.048 -0.082 0.000 1.321 28 H CB 1.322 31.043 29.762 -0.068 0.000 1.535 28 H HN -0.039 8.096 8.280 -0.242 0.000 0.518 29 K N 4.586 125.027 120.400 0.070 0.000 2.155 29 K HA -0.156 nan 4.320 nan 0.000 0.203 29 K C -0.242 176.382 176.600 0.040 0.000 1.052 29 K CA 2.953 59.264 56.287 0.041 0.000 0.948 29 K CB 0.482 33.001 32.500 0.031 0.000 0.728 29 K HN 0.479 8.771 8.250 0.070 0.000 0.448 30 N N -2.308 116.422 118.700 0.050 0.000 2.898 30 N HA 0.132 nan 4.740 nan 0.000 0.245 30 N C -0.850 174.666 175.510 0.009 0.000 1.185 30 N CA -0.354 52.709 53.050 0.022 0.000 0.879 30 N CB 0.449 38.944 38.487 0.015 0.000 1.157 30 N HN -0.587 7.839 8.380 0.076 0.000 0.503 31 G N 1.185 109.989 108.800 0.007 0.000 2.531 31 G HA2 0.172 nan 3.960 nan 0.000 0.313 31 G HA3 0.172 nan 3.960 nan 0.000 0.313 31 G C -2.172 172.708 174.900 -0.034 0.000 1.238 31 G CA -0.770 44.325 45.100 -0.009 0.000 0.994 31 G HN 0.401 8.596 8.290 0.014 0.103 0.493 32 K N -1.104 119.269 120.400 -0.044 0.000 2.397 32 K HA 0.201 nan 4.320 nan 0.000 0.253 32 K C -0.889 175.572 176.600 -0.233 0.000 0.932 32 K CA -0.846 55.340 56.287 -0.169 0.000 0.795 32 K CB 1.464 33.836 32.500 -0.214 0.000 1.159 32 K HN -0.145 8.108 8.250 0.006 0.000 0.424 33 K N 3.334 123.550 120.400 -0.306 0.000 2.477 33 K HA 0.104 nan 4.320 nan 0.000 0.208 33 K C -2.068 174.345 176.600 -0.312 0.000 1.117 33 K CA 0.026 56.196 56.287 -0.194 0.000 1.039 33 K CB 1.400 33.877 32.500 -0.037 0.000 0.937 33 K HN 0.587 8.673 8.250 -0.273 0.000 0.570 34 L N -0.613 120.261 121.223 -0.581 0.000 2.325 34 L HA 0.476 nan 4.340 nan 0.000 0.281 34 L C -1.523 174.983 176.870 -0.606 0.000 1.004 34 L CA -0.546 54.074 54.840 -0.368 0.000 0.823 34 L CB 1.667 43.641 42.059 -0.141 0.000 1.236 34 L HN -0.667 7.169 8.230 -0.658 0.000 0.415 35 F N 5.711 125.687 119.950 0.043 0.000 2.551 35 F HA 0.370 nan 4.527 nan 0.000 0.316 35 F C -1.470 174.238 175.800 -0.154 0.000 1.089 35 F CA -1.378 56.604 58.000 -0.030 0.000 0.915 35 F CB 3.849 42.816 39.000 -0.055 0.000 1.186 35 F HN 0.732 9.116 8.300 0.141 0.000 0.456 36 Q N 2.789 122.458 119.800 -0.219 0.000 2.299 36 Q HA 0.400 nan 4.340 nan 0.000 0.246 36 Q C -1.171 174.671 176.000 -0.263 0.000 0.935 36 Q CA 0.421 55.788 55.803 -0.727 0.000 0.887 36 Q CB 1.216 29.271 28.738 -1.138 0.000 1.223 36 Q HN 0.268 8.479 8.270 -0.097 0.000 0.439 37 I N 3.605 124.040 120.570 -0.224 0.000 4.439 37 I HA 0.150 nan 4.170 nan 0.000 0.331 37 I C -1.862 174.185 176.117 -0.117 0.000 1.345 37 I CA -0.368 60.860 61.300 -0.121 0.000 1.193 37 I CB 1.692 39.650 38.000 -0.071 0.000 1.221 37 I HN 0.931 8.872 8.210 -0.272 0.105 0.429 38 D N -2.580 117.734 120.400 -0.144 0.000 2.783 38 D HA 0.084 nan 4.640 nan 0.000 0.253 38 D C -0.138 176.078 176.300 -0.140 0.000 1.206 38 D CA -0.116 53.816 54.000 -0.114 0.000 0.740 38 D CB 2.360 43.117 40.800 -0.072 0.000 1.313 38 D HN -0.789 7.461 8.370 -0.199 0.000 0.427 39 T N -1.912 112.532 114.554 -0.184 0.000 2.635 39 T HA -0.311 nan 4.350 nan 0.000 0.265 39 T C 0.396 174.906 174.700 -0.316 0.000 1.058 39 T CA 2.973 64.872 62.100 -0.335 0.000 1.162 39 T CB -0.153 68.366 68.868 -0.581 0.000 0.859 39 T HN 0.384 8.528 8.240 -0.160 0.000 0.449 40 Y N -1.133 119.201 120.300 0.056 0.000 2.774 40 Y HA 0.434 nan 4.550 nan 0.000 0.305 40 Y C -1.841 174.118 175.900 0.099 0.000 1.067 40 Y CA -2.446 55.709 58.100 0.090 0.000 1.304 40 Y CB -0.949 37.556 38.460 0.076 0.000 1.209 40 Y HN -0.469 7.771 8.280 -0.052 0.009 0.543 41 T N -0.462 114.197 114.554 0.176 0.000 2.957 41 T HA 0.601 nan 4.350 nan 0.000 0.336 41 T C -2.327 172.403 174.700 0.051 0.000 1.462 41 T CA -0.889 61.296 62.100 0.142 0.000 1.073 41 T CB 3.040 71.966 68.868 0.097 0.000 1.319 41 T HN 0.301 8.445 8.240 0.081 0.144 0.485 42 G N 2.338 111.216 108.800 0.130 0.000 2.680 42 G HA2 1.049 nan 3.960 nan 0.000 0.290 42 G HA3 1.049 nan 3.960 nan 0.000 0.290 42 G C -3.628 171.348 174.900 0.128 0.000 1.355 42 G CA -1.196 43.970 45.100 0.110 0.000 0.903 42 G HN 0.620 9.014 8.290 0.173 0.000 0.474 43 M N -0.943 118.743 119.600 0.143 0.000 2.484 43 M HA 0.718 nan 4.480 nan 0.000 0.289 43 M C -2.574 173.841 176.300 0.191 0.000 1.206 43 M CA -0.837 54.548 55.300 0.142 0.000 0.892 43 M CB 4.784 37.444 32.600 0.099 0.000 1.712 43 M HN 0.867 9.252 8.290 0.159 0.000 0.462 44 T N 1.984 116.625 114.554 0.145 0.000 2.786 44 T HA 0.696 nan 4.350 nan 0.000 0.283 44 T C -1.300 173.479 174.700 0.132 0.000 0.992 44 T CA -2.056 60.123 62.100 0.133 0.000 0.954 44 T CB 0.851 69.767 68.868 0.081 0.000 0.934 44 T HN 0.881 9.085 8.240 0.118 0.107 0.440 45 I N 7.337 128.017 120.570 0.183 0.000 2.472 45 I HA 0.213 nan 4.170 nan 0.000 0.290 45 I C -1.812 174.363 176.117 0.097 0.000 1.016 45 I CA -0.371 61.015 61.300 0.144 0.000 1.348 45 I CB 1.706 39.844 38.000 0.231 0.000 1.417 45 I HN -0.053 8.293 8.210 0.225 0.000 0.521 46 A N 5.290 128.149 122.820 0.065 0.000 2.500 46 A HA 0.241 nan 4.320 nan 0.000 0.291 46 A C -1.985 175.624 177.584 0.042 0.000 1.048 46 A CA 0.006 52.075 52.037 0.053 0.000 0.791 46 A CB 2.278 21.308 19.000 0.051 0.000 1.309 46 A HN 0.017 8.198 8.150 0.052 0.000 0.397 47 G N 1.278 110.101 108.800 0.040 0.000 2.225 47 G HA2 -0.099 nan 3.960 nan 0.000 0.203 47 G HA3 -0.099 nan 3.960 nan 0.000 0.203 47 G C -2.119 172.801 174.900 0.034 0.000 1.335 47 G CA 0.022 45.143 45.100 0.035 0.000 1.183 47 G HN -0.252 8.063 8.290 0.042 0.000 0.488 48 L N 3.872 125.115 121.223 0.033 0.000 2.456 48 L HA 0.236 nan 4.340 nan 0.000 0.277 48 L C 1.333 178.219 176.870 0.027 0.000 1.124 48 L CA -0.660 54.198 54.840 0.030 0.000 0.880 48 L CB 0.314 42.392 42.059 0.032 0.000 1.192 48 L HN -0.304 7.948 8.230 0.036 0.000 0.463 49 V N 6.124 126.052 119.914 0.024 0.000 2.233 49 V HA -0.506 nan 4.120 nan 0.000 0.252 49 V C 1.746 177.839 176.094 -0.001 0.000 1.063 49 V CA 3.363 65.673 62.300 0.017 0.000 1.032 49 V CB -2.112 29.721 31.823 0.017 0.000 0.645 49 V HN 0.386 8.592 8.190 0.027 0.000 0.446 50 G N -1.235 107.567 108.800 0.002 0.000 2.599 50 G HA2 -0.414 nan 3.960 nan 0.000 0.219 50 G HA3 -0.414 nan 3.960 nan 0.000 0.219 50 G C 1.266 176.160 174.900 -0.010 0.000 1.193 50 G CA 2.733 47.829 45.100 -0.006 0.000 0.778 50 G HN 0.447 8.743 8.290 0.009 0.000 0.589 51 D N 2.510 122.928 120.400 0.031 0.000 2.097 51 D HA -0.280 nan 4.640 nan 0.000 0.195 51 D C 2.241 178.511 176.300 -0.050 0.000 0.989 51 D CA 2.840 56.893 54.000 0.088 0.000 0.827 51 D CB -0.487 40.429 40.800 0.193 0.000 0.966 51 D HN -0.715 7.677 8.370 0.037 0.000 0.456 52 A N -0.255 122.536 122.820 -0.049 0.000 1.873 52 A HA -0.426 nan 4.320 nan 0.000 0.218 52 A C 2.252 179.725 177.584 -0.184 0.000 1.193 52 A CA 3.190 55.169 52.037 -0.096 0.000 0.629 52 A CB -0.754 18.233 19.000 -0.023 0.000 0.826 52 A HN -0.220 7.925 8.150 -0.008 0.000 0.447 53 Q N -1.968 117.735 119.800 -0.161 0.000 2.002 53 Q HA -0.433 nan 4.340 nan 0.000 0.204 53 Q C 2.297 178.125 176.000 -0.288 0.000 0.988 53 Q CA 3.372 59.038 55.803 -0.228 0.000 0.843 53 Q CB -0.089 28.564 28.738 -0.141 0.000 0.908 53 Q HN -0.174 8.038 8.270 -0.097 0.000 0.420 54 V N 0.888 120.636 119.914 -0.277 0.000 2.392 54 V HA -0.358 nan 4.120 nan 0.000 0.249 54 V C 1.537 177.243 176.094 -0.647 0.000 1.059 54 V CA 3.693 65.736 62.300 -0.429 0.000 1.051 54 V CB -0.552 31.026 31.823 -0.409 0.000 0.658 54 V HN -0.642 7.427 8.190 -0.201 0.000 0.455 55 L N -1.026 119.862 121.223 -0.557 0.000 2.083 55 L HA -0.240 nan 4.340 nan 0.000 0.209 55 L C 1.942 178.594 176.870 -0.363 0.000 1.083 55 L CA 3.010 57.516 54.840 -0.558 0.000 0.752 55 L CB -0.650 41.095 42.059 -0.524 0.000 0.899 55 L HN -0.201 7.761 8.230 -0.439 0.005 0.433 56 V N 0.183 119.881 119.914 -0.359 0.000 2.358 56 V HA -0.509 nan 4.120 nan 0.000 0.246 56 V C 1.725 177.661 176.094 -0.264 0.000 1.047 56 V CA 4.084 66.168 62.300 -0.359 0.000 1.035 56 V CB -0.548 30.888 31.823 -0.645 0.000 0.658 56 V HN 0.229 8.097 8.190 -0.377 0.096 0.452 57 R N -0.537 119.817 120.500 -0.243 0.000 2.083 57 R HA -0.423 nan 4.340 nan 0.000 0.237 57 R C 2.276 178.606 176.300 0.049 0.000 1.137 57 R CA 4.089 60.127 56.100 -0.104 0.000 0.951 57 R CB -0.277 29.982 30.300 -0.070 0.000 0.851 57 R HN 0.037 8.123 8.270 -0.307 0.000 0.434 58 Y N -0.903 119.317 120.300 -0.133 0.000 2.030 58 Y HA -0.338 nan 4.550 nan 0.000 0.274 58 Y C 2.519 178.351 175.900 -0.113 0.000 1.153 58 Y CA 1.144 59.179 58.100 -0.109 0.000 1.115 58 Y CB -0.823 37.566 38.460 -0.118 0.000 0.969 58 Y HN 0.114 8.349 8.280 -0.075 0.000 0.488 59 M N -1.246 118.378 119.600 0.040 0.000 2.116 59 M HA -0.537 nan 4.480 nan 0.000 0.255 59 M C 2.215 178.484 176.300 -0.052 0.000 1.075 59 M CA 2.539 57.816 55.300 -0.039 0.000 1.087 59 M CB -0.554 31.992 32.600 -0.090 0.000 1.340 59 M HN -0.220 8.074 8.290 0.005 0.000 0.402 60 K N -1.385 118.980 120.400 -0.058 0.000 1.973 60 K HA -0.401 nan 4.320 nan 0.000 0.212 60 K C 1.891 178.468 176.600 -0.038 0.000 1.047 60 K CA 3.493 59.743 56.287 -0.061 0.000 0.937 60 K CB 0.056 32.513 32.500 -0.073 0.000 0.721 60 K HN -0.038 8.159 8.250 -0.070 0.011 0.440 61 A N -1.949 120.860 122.820 -0.018 0.000 1.865 61 A HA -0.296 nan 4.320 nan 0.000 0.217 61 A C 2.080 179.656 177.584 -0.014 0.000 1.191 61 A CA 3.254 55.283 52.037 -0.014 0.000 0.623 61 A CB -0.922 18.073 19.000 -0.008 0.000 0.826 61 A HN -0.257 7.889 8.150 -0.007 0.000 0.444 62 E N -1.472 118.717 120.200 -0.018 0.000 2.130 62 E HA -0.304 nan 4.350 nan 0.000 0.196 62 E C 2.288 178.889 176.600 0.002 0.000 0.998 62 E CA 2.604 58.996 56.400 -0.014 0.000 0.806 62 E CB -0.265 29.420 29.700 -0.026 0.000 0.738 62 E HN -0.052 8.301 8.360 -0.011 0.000 0.459 63 L N -1.275 119.929 121.223 -0.031 0.000 2.027 63 L HA -0.292 nan 4.340 nan 0.000 0.206 63 L C 1.801 178.679 176.870 0.013 0.000 1.074 63 L CA 3.159 57.969 54.840 -0.051 0.000 0.745 63 L CB -0.285 41.722 42.059 -0.086 0.000 0.898 63 L HN -0.544 7.574 8.230 -0.040 0.088 0.433 64 E N -0.001 120.202 120.200 0.004 0.000 2.070 64 E HA -0.434 nan 4.350 nan 0.000 0.197 64 E C 2.511 179.138 176.600 0.045 0.000 1.004 64 E CA 3.416 59.824 56.400 0.015 0.000 0.805 64 E CB 0.010 29.707 29.700 -0.005 0.000 0.744 64 E HN -0.533 7.818 8.360 -0.015 0.000 0.451 65 L N -0.857 120.393 121.223 0.045 0.000 2.012 65 L HA -0.400 nan 4.340 nan 0.000 0.210 65 L C 1.340 178.266 176.870 0.093 0.000 1.073 65 L CA 3.382 58.251 54.840 0.048 0.000 0.748 65 L CB -0.374 41.703 42.059 0.030 0.000 0.891 65 L HN -0.208 8.040 8.230 0.029 0.000 0.431 66 Y N -0.941 119.344 120.300 -0.025 0.000 2.128 66 Y HA -0.563 nan 4.550 nan 0.000 0.284 66 Y C 1.490 177.381 175.900 -0.014 0.000 1.154 66 Y CA 3.677 61.765 58.100 -0.020 0.000 1.149 66 Y CB -0.284 38.163 38.460 -0.021 0.000 0.976 66 Y HN -0.589 7.818 8.280 0.211 0.000 0.505 67 R N -1.241 119.452 120.500 0.322 0.000 2.105 67 R HA -0.427 nan 4.340 nan 0.000 0.239 67 R C 2.649 178.994 176.300 0.074 0.000 1.135 67 R CA 3.520 59.740 56.100 0.200 0.000 0.967 67 R CB -0.296 30.078 30.300 0.122 0.000 0.861 67 R HN -0.310 8.130 8.270 0.283 0.000 0.442 68 L N -1.911 119.339 121.223 0.044 0.000 2.005 68 L HA -0.236 nan 4.340 nan 0.000 0.207 68 L C 2.338 179.196 176.870 -0.020 0.000 1.072 68 L CA 2.801 57.646 54.840 0.009 0.000 0.744 68 L CB -0.416 41.646 42.059 0.006 0.000 0.895 68 L HN -0.318 7.949 8.230 0.061 0.000 0.433 69 Q N -2.400 117.373 119.800 -0.045 0.000 2.119 69 Q HA -0.234 nan 4.340 nan 0.000 0.201 69 Q C 1.914 177.840 176.000 -0.124 0.000 0.972 69 Q CA 2.520 58.273 55.803 -0.084 0.000 0.847 69 Q CB 0.235 28.910 28.738 -0.105 0.000 0.903 69 Q HN -0.306 7.947 8.270 -0.028 0.000 0.433 70 R N -3.982 116.412 120.500 -0.177 0.000 2.312 70 R HA 0.031 nan 4.340 nan 0.000 0.205 70 R C -0.235 176.021 176.300 -0.073 0.000 0.904 70 R CA -0.185 55.800 56.100 -0.192 0.000 1.052 70 R CB 0.754 30.798 30.300 -0.425 0.000 1.014 70 R HN -0.021 8.141 8.270 -0.180 0.000 0.503 71 R N -3.344 117.139 120.500 -0.028 0.000 3.953 71 R HA -0.340 nan 4.340 nan 0.000 0.340 71 R C -1.671 174.653 176.300 0.041 0.000 1.195 71 R CA 0.893 56.998 56.100 0.007 0.000 0.929 71 R CB -1.804 28.494 30.300 -0.002 0.000 1.402 71 R HN -0.378 7.873 8.270 -0.032 0.000 0.540 72 V N -3.915 116.044 119.914 0.074 0.000 3.216 72 V HA 0.206 nan 4.120 nan 0.000 0.302 72 V C -2.200 174.013 176.094 0.199 0.000 1.286 72 V CA -2.223 60.149 62.300 0.120 0.000 1.048 72 V CB 3.603 35.491 31.823 0.108 0.000 1.081 72 V HN -0.548 7.637 8.190 0.071 0.048 0.442 73 N N 1.722 120.530 118.700 0.180 0.000 2.530 73 N HA 0.126 nan 4.740 nan 0.000 0.277 73 N C -1.099 174.497 175.510 0.143 0.000 1.168 73 N CA 0.170 53.316 53.050 0.160 0.000 0.979 73 N CB 0.686 39.265 38.487 0.154 0.000 1.141 73 N HN 0.002 8.479 8.380 0.162 0.000 0.459 74 M N 2.123 121.679 119.600 -0.073 0.000 2.200 74 M HA 0.228 nan 4.480 nan 0.000 0.355 74 M C -1.969 174.256 176.300 -0.126 0.000 1.283 74 M CA -1.475 53.620 55.300 -0.342 0.000 1.124 74 M CB 0.663 32.717 32.600 -0.910 0.000 1.625 74 M HN 0.266 8.486 8.290 -0.117 0.000 0.463 75 P HA 0.091 nan 4.420 nan 0.000 0.269 75 P C -0.086 177.176 177.300 -0.063 0.000 1.215 75 P CA -0.533 62.560 63.100 -0.010 0.000 0.780 75 P CB 0.692 32.392 31.700 -0.001 0.000 0.898 76 I N 2.348 122.916 120.570 -0.005 0.000 2.179 76 I HA -0.485 nan 4.170 nan 0.000 0.242 76 I C 1.749 177.714 176.117 -0.253 0.000 1.088 76 I CA 3.123 64.410 61.300 -0.022 0.000 1.357 76 I CB -0.894 37.227 38.000 0.202 0.000 1.051 76 I HN -0.052 8.433 8.210 0.069 -0.233 0.409 77 E N 0.739 120.769 120.200 -0.284 0.000 2.118 77 E HA -0.494 nan 4.350 nan 0.000 0.195 77 E C 1.450 177.822 176.600 -0.380 0.000 0.992 77 E CA 3.676 59.783 56.400 -0.487 0.000 0.804 77 E CB -0.615 28.974 29.700 -0.185 0.000 0.741 77 E HN 0.098 8.344 8.360 -0.190 0.000 0.458 78 A N -1.071 121.611 122.820 -0.230 0.000 1.845 78 A HA -0.246 nan 4.320 nan 0.000 0.215 78 A C 1.794 179.238 177.584 -0.232 0.000 1.195 78 A CA 3.108 55.033 52.037 -0.186 0.000 0.616 78 A CB -0.960 17.955 19.000 -0.142 0.000 0.832 78 A HN -0.139 7.795 8.150 -0.182 0.107 0.443 79 V N -0.973 118.790 119.914 -0.251 0.000 2.392 79 V HA -0.486 nan 4.120 nan 0.000 0.249 79 V C 1.468 177.417 176.094 -0.243 0.000 1.059 79 V CA 2.949 65.111 62.300 -0.229 0.000 1.051 79 V CB -0.936 30.776 31.823 -0.185 0.000 0.658 79 V HN -0.092 7.957 8.190 -0.235 0.000 0.455 80 A N -1.848 120.747 122.820 -0.374 0.000 1.841 80 A HA -0.399 nan 4.320 nan 0.000 0.216 80 A C 1.853 179.264 177.584 -0.288 0.000 1.199 80 A CA 3.872 55.651 52.037 -0.431 0.000 0.621 80 A CB -0.950 17.477 19.000 -0.956 0.000 0.835 80 A HN 0.443 8.319 8.150 -0.448 0.006 0.445 81 T N 3.145 117.527 114.554 -0.288 0.000 2.592 81 T HA -0.433 nan 4.350 nan 0.000 0.267 81 T C 1.702 176.330 174.700 -0.120 0.000 1.060 81 T CA 4.546 66.543 62.100 -0.172 0.000 1.167 81 T CB -0.588 68.196 68.868 -0.141 0.000 0.863 81 T HN -0.065 7.956 8.240 -0.364 0.000 0.431 82 L N 1.114 122.267 121.223 -0.118 0.000 1.978 82 L HA -0.354 nan 4.340 nan 0.000 0.218 82 L C 1.253 178.080 176.870 -0.072 0.000 1.075 82 L CA 3.288 58.079 54.840 -0.081 0.000 0.767 82 L CB -0.505 41.500 42.059 -0.089 0.000 0.890 82 L HN -0.058 8.085 8.230 -0.145 0.000 0.434 83 L N -2.478 118.687 121.223 -0.096 0.000 2.042 83 L HA -0.447 nan 4.340 nan 0.000 0.210 83 L C 1.931 178.763 176.870 -0.062 0.000 1.076 83 L CA 2.793 57.584 54.840 -0.083 0.000 0.749 83 L CB -1.380 40.618 42.059 -0.100 0.000 0.893 83 L HN -0.134 8.022 8.230 -0.124 0.000 0.432 84 S N -0.849 114.807 115.700 -0.072 0.000 2.359 84 S HA -0.496 nan 4.470 nan 0.000 0.222 84 S C 1.967 176.549 174.600 -0.029 0.000 1.038 84 S CA 4.105 62.275 58.200 -0.050 0.000 1.051 84 S CB -0.253 62.909 63.200 -0.063 0.000 0.944 84 S HN 0.446 8.509 8.310 -0.101 0.187 0.433 85 N N 1.725 120.407 118.700 -0.031 0.000 2.036 85 N HA -0.431 nan 4.740 nan 0.000 0.195 85 N C 2.371 177.885 175.510 0.007 0.000 1.037 85 N CA 3.695 56.736 53.050 -0.014 0.000 0.855 85 N CB -0.063 38.415 38.487 -0.016 0.000 1.033 85 N HN 0.036 8.389 8.380 -0.046 0.000 0.423 86 M N -0.759 118.848 119.600 0.012 0.000 2.088 86 M HA -0.505 nan 4.480 nan 0.000 0.256 86 M C 2.118 178.477 176.300 0.099 0.000 1.071 86 M CA 4.159 59.491 55.300 0.055 0.000 1.097 86 M CB 0.048 32.670 32.600 0.037 0.000 1.315 86 M HN -0.081 8.205 8.290 -0.008 0.000 0.406 87 L N -3.323 117.943 121.223 0.071 0.000 2.005 87 L HA -0.331 nan 4.340 nan 0.000 0.207 87 L C 2.502 179.405 176.870 0.055 0.000 1.072 87 L CA 3.042 57.946 54.840 0.107 0.000 0.744 87 L CB -0.499 41.595 42.059 0.058 0.000 0.895 87 L HN -0.149 8.096 8.230 0.026 0.000 0.433 88 N N -0.898 117.808 118.700 0.009 0.000 2.104 88 N HA -0.412 nan 4.740 nan 0.000 0.190 88 N C 2.325 177.813 175.510 -0.037 0.000 1.024 88 N CA 3.390 56.421 53.050 -0.031 0.000 0.853 88 N CB -0.053 38.413 38.487 -0.035 0.000 1.008 88 N HN 0.024 8.408 8.380 0.007 0.000 0.424 89 Q N -1.166 118.633 119.800 -0.002 0.000 2.308 89 Q HA -0.217 nan 4.340 nan 0.000 0.209 89 Q C 0.832 176.837 176.000 0.008 0.000 0.985 89 Q CA 2.704 58.511 55.803 0.008 0.000 0.881 89 Q CB 0.354 29.109 28.738 0.029 0.000 0.917 89 Q HN -0.326 7.951 8.270 0.012 0.000 0.443 90 V N -1.355 118.562 119.914 0.005 0.000 2.988 90 V HA 0.363 nan 4.120 nan 0.000 0.356 90 V C 0.049 176.111 176.094 -0.054 0.000 1.380 90 V CA -1.828 60.465 62.300 -0.012 0.000 1.184 90 V CB -0.431 31.380 31.823 -0.021 0.000 1.204 90 V HN -0.464 7.574 8.190 0.019 0.164 0.530 91 K N 2.511 122.838 120.400 -0.122 0.000 2.218 91 K HA -0.279 nan 4.320 nan 0.000 0.205 91 K C 0.059 176.525 176.600 -0.224 0.000 1.046 91 K CA 3.013 59.166 56.287 -0.223 0.000 0.933 91 K CB -0.465 31.806 32.500 -0.382 0.000 0.728 91 K HN 0.118 8.132 8.250 -0.120 0.164 0.454 92 Y N -3.656 116.633 120.300 -0.019 0.000 2.490 92 Y HA 0.005 nan 4.550 nan 0.000 0.281 92 Y C -0.291 175.586 175.900 -0.038 0.000 1.174 92 Y CA 0.396 58.482 58.100 -0.023 0.000 1.295 92 Y CB 0.213 38.663 38.460 -0.018 0.000 1.062 92 Y HN -0.609 7.597 8.280 -0.060 0.038 0.522 93 M N -1.126 118.505 119.600 0.051 0.000 4.981 93 M HA 0.168 nan 4.480 nan 0.000 0.584 93 M C -2.641 173.590 176.300 -0.114 0.000 2.270 93 M CA -0.991 54.295 55.300 -0.023 0.000 0.414 93 M CB 2.231 34.812 32.600 -0.031 0.000 1.445 93 M HN -0.060 8.059 8.290 0.010 0.177 0.634 94 P HA 0.001 nan 4.420 nan 0.000 0.270 94 P C -1.564 175.655 177.300 -0.135 0.000 1.223 94 P CA -0.179 62.865 63.100 -0.094 0.000 0.785 94 P CB 0.573 32.257 31.700 -0.027 0.000 0.923 95 Y N -0.983 119.305 120.300 -0.020 0.000 2.452 95 Y HA -0.023 nan 4.550 nan 0.000 0.348 95 Y C 0.243 176.129 175.900 -0.024 0.000 0.985 95 Y CA -0.379 57.703 58.100 -0.029 0.000 1.214 95 Y CB 0.262 38.696 38.460 -0.042 0.000 1.136 95 Y HN 0.152 8.522 8.280 0.150 0.000 0.523 96 M N 6.384 126.041 119.600 0.096 0.000 2.869 96 M HA 0.008 nan 4.480 nan 0.000 0.299 96 M C -1.715 174.625 176.300 0.066 0.000 1.508 96 M CA 0.805 56.141 55.300 0.061 0.000 1.551 96 M CB -1.846 30.774 32.600 0.033 0.000 1.384 96 M HN 0.262 8.807 8.290 0.066 -0.216 0.491 97 V N 2.915 122.869 119.914 0.066 0.000 3.232 97 V HA 0.657 nan 4.120 nan 0.000 0.303 97 V C -2.983 173.130 176.094 0.033 0.000 1.311 97 V CA -1.811 60.516 62.300 0.045 0.000 1.061 97 V CB 4.852 36.694 31.823 0.031 0.000 1.085 97 V HN -0.043 8.178 8.190 0.071 0.012 0.447 98 Q N 1.140 120.957 119.800 0.027 0.000 2.294 98 Q HA 0.483 nan 4.340 nan 0.000 0.264 98 Q C -1.503 174.516 176.000 0.031 0.000 0.992 98 Q CA -0.924 54.895 55.803 0.028 0.000 0.747 98 Q CB 3.180 31.936 28.738 0.030 0.000 1.262 98 Q HN 0.340 8.627 8.270 0.029 0.000 0.452 99 L N 5.618 126.857 121.223 0.027 0.000 2.330 99 L HA 0.582 nan 4.340 nan 0.000 0.271 99 L C -2.081 174.821 176.870 0.053 0.000 1.013 99 L CA -1.259 53.600 54.840 0.032 0.000 0.816 99 L CB 3.282 45.343 42.059 0.004 0.000 1.287 99 L HN 0.557 8.801 8.230 0.023 0.000 0.435 100 L N 2.200 123.463 121.223 0.067 0.000 2.404 100 L HA 0.681 nan 4.340 nan 0.000 0.272 100 L C -2.576 174.355 176.870 0.101 0.000 0.980 100 L CA -0.769 54.123 54.840 0.086 0.000 0.836 100 L CB 2.752 44.856 42.059 0.075 0.000 1.238 100 L HN -0.125 8.146 8.230 0.068 0.000 0.408 101 V N 7.918 127.911 119.914 0.132 0.000 2.487 101 V HA 0.822 nan 4.120 nan 0.000 0.298 101 V C -2.276 173.940 176.094 0.203 0.000 1.028 101 V CA -2.713 59.670 62.300 0.138 0.000 0.860 101 V CB 3.669 35.544 31.823 0.087 0.000 0.991 101 V HN 0.636 8.923 8.190 0.163 0.000 0.427 102 G N 6.904 115.811 108.800 0.177 0.000 2.569 102 G HA2 0.931 nan 3.960 nan 0.000 0.300 102 G HA3 0.931 nan 3.960 nan 0.000 0.300 102 G C -2.598 172.421 174.900 0.199 0.000 1.269 102 G CA -1.710 43.505 45.100 0.192 0.000 0.959 102 G HN 0.714 9.097 8.290 0.156 0.000 0.478 103 G N -1.791 107.133 108.800 0.207 0.000 2.320 103 G HA2 0.519 nan 3.960 nan 0.000 0.296 103 G HA3 0.519 nan 3.960 nan 0.000 0.296 103 G C -3.547 171.463 174.900 0.184 0.000 1.306 103 G CA 0.698 45.922 45.100 0.207 0.000 0.836 103 G HN 0.390 8.803 8.290 0.205 0.000 0.517 104 I N -0.737 119.932 120.570 0.164 0.000 2.534 104 I HA 0.548 nan 4.170 nan 0.000 0.286 104 I C -2.416 173.733 176.117 0.054 0.000 1.094 104 I CA -2.109 59.236 61.300 0.076 0.000 1.055 104 I CB 2.121 40.114 38.000 -0.012 0.000 1.225 104 I HN -0.186 8.146 8.210 0.203 0.000 0.435 105 D N 7.274 127.741 120.400 0.111 0.000 2.910 105 D HA 0.029 nan 4.640 nan 0.000 0.241 105 D C 0.541 176.854 176.300 0.022 0.000 1.346 105 D CA 0.845 54.895 54.000 0.082 0.000 1.227 105 D CB -0.488 40.405 40.800 0.154 0.000 0.926 105 D HN 0.282 8.757 8.370 0.175 0.000 0.212 106 T N -1.269 113.329 114.554 0.075 0.000 3.035 106 T HA 0.038 nan 4.350 nan 0.000 0.268 106 T C -0.229 174.469 174.700 -0.004 0.000 1.109 106 T CA 0.870 62.992 62.100 0.038 0.000 1.119 106 T CB -0.144 68.769 68.868 0.074 0.000 0.900 106 T HN 0.043 8.363 8.240 0.133 0.000 0.503 107 A N 0.211 123.010 122.820 -0.035 0.000 2.581 107 A HA 0.482 nan 4.320 nan 0.000 0.290 107 A C -3.576 173.795 177.584 -0.355 0.000 1.119 107 A CA -1.436 50.493 52.037 -0.181 0.000 0.670 107 A CB 0.759 19.639 19.000 -0.200 0.000 1.280 107 A HN -0.441 7.969 8.150 0.038 -0.236 0.425 108 P HA 0.600 nan 4.420 nan 0.000 0.274 108 P C -1.593 175.381 177.300 -0.544 0.000 1.231 108 P CA 0.038 62.970 63.100 -0.280 0.000 0.790 108 P CB 0.590 32.203 31.700 -0.146 0.000 0.951 109 H N -1.102 117.983 119.070 0.024 0.000 3.037 109 H HA 0.393 nan 4.556 nan 0.000 0.355 109 H C -2.121 173.195 175.328 -0.020 0.000 1.263 109 H CA -0.826 55.206 56.048 -0.027 0.000 1.129 109 H CB 4.346 34.179 29.762 0.119 0.000 1.861 109 H HN 0.870 9.176 8.280 0.042 0.000 0.546 110 V N -0.090 119.795 119.914 -0.049 0.000 2.737 110 V HA 0.516 nan 4.120 nan 0.000 0.298 110 V C -2.658 173.311 176.094 -0.209 0.000 1.163 110 V CA -0.442 61.855 62.300 -0.006 0.000 0.925 110 V CB 2.548 34.362 31.823 -0.015 0.000 1.037 110 V HN 0.514 8.517 8.190 -0.311 0.000 0.433 111 F N 7.735 127.706 119.950 0.035 0.000 2.546 111 F HA 0.829 nan 4.527 nan 0.000 0.320 111 F C -1.839 173.966 175.800 0.008 0.000 1.076 111 F CA -2.680 55.327 58.000 0.012 0.000 0.928 111 F CB 4.381 43.379 39.000 -0.004 0.000 1.189 111 F HN 1.083 9.523 8.300 0.411 0.106 0.465 112 S N 0.933 116.743 115.700 0.183 0.000 2.433 112 S HA 0.720 nan 4.470 nan 0.000 0.310 112 S C -1.341 173.319 174.600 0.099 0.000 1.097 112 S CA -1.737 56.527 58.200 0.106 0.000 1.103 112 S CB 0.626 63.863 63.200 0.062 0.000 0.992 112 S HN 0.952 9.263 8.310 0.180 0.107 0.469 113 I N 7.231 127.844 120.570 0.070 0.000 2.474 113 I HA 0.716 nan 4.170 nan 0.000 0.294 113 I C -1.751 174.381 176.117 0.024 0.000 1.005 113 I CA -2.449 58.874 61.300 0.040 0.000 1.113 113 I CB 2.163 40.172 38.000 0.016 0.000 1.289 113 I HN 1.018 9.268 8.210 0.067 0.000 0.436 114 D N 4.413 124.822 120.400 0.015 0.000 2.326 114 D HA 0.486 nan 4.640 nan 0.000 0.248 114 D C 0.509 176.814 176.300 0.010 0.000 1.001 114 D CA -1.703 52.303 54.000 0.010 0.000 0.961 114 D CB 1.508 42.309 40.800 0.002 0.000 1.183 114 D HN 0.606 8.984 8.370 0.013 0.000 0.502 115 A N -1.100 121.730 122.820 0.015 0.000 2.194 115 A HA -0.254 nan 4.320 nan 0.000 0.220 115 A C 0.269 177.861 177.584 0.013 0.000 1.162 115 A CA 2.554 54.608 52.037 0.029 0.000 0.674 115 A CB -0.670 18.348 19.000 0.030 0.000 0.789 115 A HN 0.568 8.726 8.150 0.014 0.000 0.470 116 A N -5.859 116.954 122.820 -0.012 0.000 2.503 116 A HA 0.234 nan 4.320 nan 0.000 0.263 116 A C 0.229 177.793 177.584 -0.033 0.000 1.258 116 A CA -1.001 51.011 52.037 -0.041 0.000 0.936 116 A CB 0.317 19.277 19.000 -0.066 0.000 1.070 116 A HN -0.597 7.711 8.150 -0.010 -0.164 0.522 117 G N -0.981 107.811 108.800 -0.014 0.000 2.143 117 G HA2 -0.294 nan 3.960 nan 0.000 0.248 117 G HA3 -0.294 nan 3.960 nan 0.000 0.248 117 G C -0.352 174.537 174.900 -0.017 0.000 0.991 117 G CA 0.086 45.176 45.100 -0.016 0.000 0.689 117 G HN 0.254 8.382 8.290 -0.003 0.160 0.522 118 G N -0.907 107.887 108.800 -0.011 0.000 2.355 118 G HA2 0.166 nan 3.960 nan 0.000 0.276 118 G HA3 0.166 nan 3.960 nan 0.000 0.276 118 G C -2.518 172.389 174.900 0.012 0.000 1.198 118 G CA -0.603 44.495 45.100 -0.004 0.000 0.876 118 G HN -0.176 8.377 8.290 -0.011 -0.270 0.478 119 S N 3.688 119.402 115.700 0.023 0.000 2.561 119 S HA 0.770 nan 4.470 nan 0.000 0.303 119 S C -1.390 173.283 174.600 0.122 0.000 1.110 119 S CA -1.441 56.796 58.200 0.061 0.000 1.034 119 S CB 1.714 64.918 63.200 0.006 0.000 1.010 119 S HN 0.089 8.409 8.310 0.017 0.000 0.482 120 V N 5.752 125.773 119.914 0.178 0.000 2.932 120 V HA 0.420 nan 4.120 nan 0.000 0.307 120 V C -2.927 173.242 176.094 0.125 0.000 1.147 120 V CA -1.050 61.343 62.300 0.154 0.000 0.951 120 V CB 4.615 36.470 31.823 0.053 0.000 1.031 120 V HN 0.540 8.835 8.190 0.176 0.000 0.426 121 E N 5.429 125.607 120.200 -0.036 0.000 2.204 121 E HA 0.470 nan 4.350 nan 0.000 0.276 121 E C -1.413 175.047 176.600 -0.233 0.000 0.974 121 E CA -0.789 55.354 56.400 -0.427 0.000 0.815 121 E CB 1.922 31.076 29.700 -0.910 0.000 1.119 121 E HN 0.281 8.653 8.360 0.021 0.000 0.393 122 D N 4.523 124.782 120.400 -0.234 0.000 2.732 122 D HA 0.244 nan 4.640 nan 0.000 0.292 122 D C -0.025 176.180 176.300 -0.159 0.000 1.135 122 D CA -1.564 52.331 54.000 -0.175 0.000 1.071 122 D CB 3.043 43.724 40.800 -0.197 0.000 1.457 122 D HN -0.224 7.969 8.370 -0.296 0.000 0.547 123 I N -4.947 115.550 120.570 -0.121 0.000 3.419 123 I HA 0.084 nan 4.170 nan 0.000 0.286 123 I C -2.006 174.102 176.117 -0.015 0.000 1.268 123 I CA 0.925 62.206 61.300 -0.031 0.000 1.414 123 I CB 0.137 38.184 38.000 0.079 0.000 1.074 123 I HN 0.155 8.276 8.210 -0.150 0.000 0.457 124 Y N -6.244 113.898 120.300 -0.264 0.000 2.717 124 Y HA 0.453 nan 4.550 nan 0.000 0.345 124 Y C -3.006 172.761 175.900 -0.222 0.000 1.187 124 Y CA -2.039 55.877 58.100 -0.307 0.000 1.128 124 Y CB 1.917 40.049 38.460 -0.546 0.000 1.360 124 Y HN -1.017 7.034 8.280 -0.297 0.050 0.467 125 A N -0.544 122.166 122.820 -0.184 0.000 2.597 125 A HA 0.314 nan 4.320 nan 0.000 0.292 125 A C -2.865 174.623 177.584 -0.159 0.000 1.057 125 A CA 0.121 52.029 52.037 -0.215 0.000 0.674 125 A CB 3.570 22.535 19.000 -0.057 0.000 1.278 125 A HN 0.779 8.895 8.150 -0.056 0.000 0.416 126 S N -1.399 114.214 115.700 -0.145 0.000 2.638 126 S HA 0.795 nan 4.470 nan 0.000 0.302 126 S C -1.036 173.649 174.600 0.141 0.000 1.096 126 S CA -2.290 55.894 58.200 -0.025 0.000 0.953 126 S CB 1.969 65.108 63.200 -0.103 0.000 1.107 126 S HN -0.045 8.240 8.310 -0.041 0.000 0.503 127 T N 3.505 118.117 114.554 0.096 0.000 2.923 127 T HA 0.484 nan 4.350 nan 0.000 0.311 127 T C -1.955 172.787 174.700 0.070 0.000 1.183 127 T CA -0.202 61.950 62.100 0.087 0.000 1.020 127 T CB 2.936 71.845 68.868 0.068 0.000 1.165 127 T HN 0.355 8.635 8.240 0.066 0.000 0.482 128 G N 5.644 114.479 108.800 0.057 0.000 2.541 128 G HA2 -0.264 nan 3.960 nan 0.000 0.686 128 G HA3 -0.264 nan 3.960 nan 0.000 0.686 128 G C -0.433 174.490 174.900 0.038 0.000 1.286 128 G CA 0.032 45.160 45.100 0.047 0.000 0.894 128 G HN -0.355 8.128 8.290 0.051 -0.162 0.575 129 S N 3.110 118.833 115.700 0.038 0.000 2.392 129 S HA -0.293 nan 4.470 nan 0.000 0.232 129 S C 1.286 175.905 174.600 0.032 0.000 1.041 129 S CA 2.774 60.993 58.200 0.033 0.000 1.026 129 S CB -0.142 63.089 63.200 0.052 0.000 0.845 129 S HN 0.256 8.591 8.310 0.042 0.000 0.465 130 G N -1.759 107.088 108.800 0.077 0.000 3.088 130 G HA2 0.244 nan 3.960 nan 0.000 0.217 130 G HA3 0.244 nan 3.960 nan 0.000 0.217 130 G C 0.916 175.852 174.900 0.060 0.000 1.159 130 G CA -0.476 44.709 45.100 0.141 0.000 0.760 130 G HN -0.744 7.564 8.290 0.080 0.029 0.550 131 S N 3.258 118.981 115.700 0.038 0.000 2.390 131 S HA -0.302 nan 4.470 nan 0.000 0.234 131 S C -0.761 173.933 174.600 0.157 0.000 1.063 131 S CA 5.691 63.964 58.200 0.121 0.000 1.108 131 S CB -2.060 61.217 63.200 0.129 0.000 0.975 131 S HN 0.419 8.561 8.310 0.030 0.186 0.442 132 P HA -0.167 nan 4.420 nan 0.000 0.215 132 P C 1.572 178.867 177.300 -0.008 0.000 1.153 132 P CA 2.771 65.796 63.100 -0.126 0.000 0.853 132 P CB -0.190 31.275 31.700 -0.392 0.000 0.788 133 F N -3.592 116.427 119.950 0.115 0.000 2.069 133 F HA -0.357 nan 4.527 nan 0.000 0.298 133 F C 2.182 178.034 175.800 0.087 0.000 1.113 133 F CA 2.719 60.770 58.000 0.085 0.000 1.214 133 F CB -1.466 37.569 39.000 0.057 0.000 0.978 133 F HN -0.563 7.412 8.300 -0.542 0.000 0.474 134 V N -0.639 119.426 119.914 0.251 0.000 2.343 134 V HA -0.473 nan 4.120 nan 0.000 0.247 134 V C 1.196 177.341 176.094 0.085 0.000 1.051 134 V CA 4.019 66.390 62.300 0.119 0.000 1.036 134 V CB -0.745 31.102 31.823 0.040 0.000 0.654 134 V HN -0.637 7.711 8.190 0.264 0.000 0.451 135 Y N -0.996 119.368 120.300 0.107 0.000 2.298 135 Y HA -0.386 nan 4.550 nan 0.000 0.287 135 Y C 2.291 178.265 175.900 0.124 0.000 1.164 135 Y CA 4.192 62.362 58.100 0.117 0.000 1.229 135 Y CB -0.871 37.615 38.460 0.043 0.000 0.977 135 Y HN 0.324 8.763 8.280 0.265 0.000 0.538 136 G N -0.883 108.064 108.800 0.245 0.000 2.556 136 G HA2 -0.417 nan 3.960 nan 0.000 0.215 136 G HA3 -0.417 nan 3.960 nan 0.000 0.215 136 G C 0.585 175.568 174.900 0.138 0.000 1.258 136 G CA 1.500 46.713 45.100 0.188 0.000 0.811 136 G HN -0.407 7.889 8.290 0.256 0.147 0.557 137 V N 1.113 121.093 119.914 0.111 0.000 2.380 137 V HA -0.355 nan 4.120 nan 0.000 0.251 137 V C 1.646 177.764 176.094 0.041 0.000 1.063 137 V CA 2.738 65.077 62.300 0.064 0.000 1.055 137 V CB -0.645 31.205 31.823 0.045 0.000 0.657 137 V HN -0.603 7.668 8.190 0.134 0.000 0.455 138 L N 0.113 121.355 121.223 0.033 0.000 2.027 138 L HA -0.300 nan 4.340 nan 0.000 0.206 138 L C 2.040 178.920 176.870 0.017 0.000 1.074 138 L CA 3.368 58.179 54.840 -0.049 0.000 0.745 138 L CB -0.965 41.030 42.059 -0.107 0.000 0.898 138 L HN 0.351 8.597 8.230 0.054 0.016 0.433 139 E N -1.161 119.132 120.200 0.155 0.000 2.267 139 E HA -0.311 nan 4.350 nan 0.000 0.197 139 E C 1.822 178.493 176.600 0.120 0.000 0.998 139 E CA 2.526 59.048 56.400 0.203 0.000 0.830 139 E CB -0.482 29.354 29.700 0.226 0.000 0.751 139 E HN -0.433 7.934 8.360 0.188 0.106 0.491 140 S N -2.129 113.620 115.700 0.082 0.000 2.421 140 S HA -0.013 nan 4.470 nan 0.000 0.224 140 S C 1.075 175.688 174.600 0.022 0.000 1.035 140 S CA 2.022 60.253 58.200 0.052 0.000 0.953 140 S CB 0.805 64.034 63.200 0.049 0.000 0.810 140 S HN -0.408 7.877 8.310 0.086 0.077 0.497 141 Q N -2.448 117.357 119.800 0.008 0.000 2.103 141 Q HA 0.105 nan 4.340 nan 0.000 0.219 141 Q C -1.211 174.752 176.000 -0.062 0.000 0.784 141 Q CA -0.650 55.137 55.803 -0.027 0.000 1.014 141 Q CB 2.656 31.378 28.738 -0.025 0.000 1.183 141 Q HN -0.110 8.072 8.270 0.016 0.097 0.469 142 Y N 2.108 122.302 120.300 -0.177 0.000 2.359 142 Y HA -0.134 nan 4.550 nan 0.000 0.334 142 Y C -1.647 174.149 175.900 -0.173 0.000 1.058 142 Y CA 0.318 58.265 58.100 -0.255 0.000 1.244 142 Y CB 0.572 38.703 38.460 -0.548 0.000 1.187 142 Y HN -0.337 7.961 8.280 0.031 0.000 0.510 143 S N 7.769 122.803 115.700 -1.110 0.000 2.594 143 S HA 0.311 nan 4.470 nan 0.000 0.296 143 S C 0.207 174.251 174.600 -0.926 0.000 1.124 143 S CA -2.555 55.146 58.200 -0.832 0.000 1.011 143 S CB 1.731 64.703 63.200 -0.379 0.000 1.016 143 S HN -0.063 7.660 8.310 -0.978 0.000 0.485 144 E N 6.613 126.415 120.200 -0.663 0.000 2.396 144 E HA -0.287 nan 4.350 nan 0.000 0.200 144 E C 0.696 177.189 176.600 -0.177 0.000 1.023 144 E CA 2.081 58.316 56.400 -0.275 0.000 0.857 144 E CB -0.870 28.810 29.700 -0.033 0.000 0.775 144 E HN 0.702 8.746 8.360 -0.526 0.000 0.525 145 K N -1.991 118.288 120.400 -0.200 0.000 2.500 145 K HA -0.019 nan 4.320 nan 0.000 0.206 145 K C -0.182 176.341 176.600 -0.128 0.000 1.034 145 K CA -0.873 55.337 56.287 -0.128 0.000 1.179 145 K CB -0.557 31.880 32.500 -0.105 0.000 0.884 145 K HN -0.837 7.189 8.250 -0.257 0.070 0.493 146 M N -0.400 119.105 119.600 -0.158 0.000 2.291 146 M HA 0.033 nan 4.480 nan 0.000 0.324 146 M C -0.116 176.139 176.300 -0.075 0.000 1.148 146 M CA -0.047 55.179 55.300 -0.123 0.000 1.104 146 M CB 1.623 34.132 32.600 -0.152 0.000 1.483 146 M HN -0.675 7.395 8.290 -0.205 0.097 0.467 147 T N -2.688 111.831 114.554 -0.058 0.000 2.934 147 T HA 0.317 nan 4.350 nan 0.000 0.283 147 T C 0.825 175.505 174.700 -0.033 0.000 1.005 147 T CA -1.818 60.258 62.100 -0.041 0.000 1.041 147 T CB 2.130 70.975 68.868 -0.037 0.000 1.042 147 T HN 0.106 8.624 8.240 -0.062 -0.315 0.505 148 V N 2.236 122.134 119.914 -0.026 0.000 2.527 148 V HA -0.277 nan 4.120 nan 0.000 0.255 148 V C 0.928 177.007 176.094 -0.025 0.000 1.081 148 V CA 3.524 65.811 62.300 -0.022 0.000 1.092 148 V CB -0.255 31.555 31.823 -0.022 0.000 0.673 148 V HN 0.460 8.635 8.190 -0.026 0.000 0.470 149 D N -1.624 118.760 120.400 -0.027 0.000 2.137 149 D HA -0.194 nan 4.640 nan 0.000 0.202 149 D C 1.946 178.229 176.300 -0.029 0.000 0.970 149 D CA 3.873 57.857 54.000 -0.027 0.000 0.837 149 D CB 0.071 40.856 40.800 -0.026 0.000 0.981 149 D HN -0.529 7.781 8.370 -0.028 0.043 0.475 150 E N 0.089 120.269 120.200 -0.033 0.000 2.058 150 E HA -0.372 nan 4.350 nan 0.000 0.194 150 E C 2.337 178.917 176.600 -0.033 0.000 0.997 150 E CA 2.548 58.926 56.400 -0.038 0.000 0.801 150 E CB -0.132 29.537 29.700 -0.051 0.000 0.746 150 E HN -0.495 7.844 8.360 -0.035 0.000 0.450 151 G N -0.612 108.171 108.800 -0.028 0.000 2.545 151 G HA2 -0.396 nan 3.960 nan 0.000 0.217 151 G HA3 -0.396 nan 3.960 nan 0.000 0.217 151 G C 0.805 175.696 174.900 -0.014 0.000 1.218 151 G CA 2.130 47.224 45.100 -0.011 0.000 0.787 151 G HN 0.037 8.310 8.290 -0.031 -0.002 0.571 152 V N 1.506 121.407 119.914 -0.020 0.000 2.363 152 V HA -0.478 nan 4.120 nan 0.000 0.254 152 V C 1.399 177.479 176.094 -0.023 0.000 1.074 152 V CA 3.369 65.654 62.300 -0.024 0.000 1.069 152 V CB -0.308 31.497 31.823 -0.030 0.000 0.659 152 V HN -0.228 7.949 8.190 -0.022 0.000 0.455 153 D N -0.134 120.252 120.400 -0.023 0.000 2.077 153 D HA -0.250 nan 4.640 nan 0.000 0.196 153 D C 1.946 178.234 176.300 -0.020 0.000 0.986 153 D CA 3.869 57.856 54.000 -0.022 0.000 0.829 153 D CB -0.356 40.430 40.800 -0.023 0.000 0.983 153 D HN -0.694 7.565 8.370 -0.024 0.096 0.453 154 L N 0.129 121.339 121.223 -0.020 0.000 2.034 154 L HA -0.473 nan 4.340 nan 0.000 0.217 154 L C 1.680 178.540 176.870 -0.017 0.000 1.077 154 L CA 3.376 58.204 54.840 -0.019 0.000 0.769 154 L CB -0.346 41.703 42.059 -0.015 0.000 0.890 154 L HN -0.072 8.144 8.230 -0.023 0.000 0.435 155 V N -0.761 119.142 119.914 -0.017 0.000 2.233 155 V HA -0.548 nan 4.120 nan 0.000 0.247 155 V C 2.007 178.093 176.094 -0.013 0.000 1.050 155 V CA 4.796 67.086 62.300 -0.018 0.000 1.010 155 V CB -0.741 31.071 31.823 -0.018 0.000 0.637 155 V HN -0.175 8.000 8.190 -0.016 0.005 0.444 156 I N -1.852 118.709 120.570 -0.015 0.000 2.185 156 I HA -0.687 nan 4.170 nan 0.000 0.246 156 I C 2.013 178.124 176.117 -0.009 0.000 1.088 156 I CA 4.103 65.395 61.300 -0.013 0.000 1.347 156 I CB -0.744 37.246 38.000 -0.016 0.000 1.041 156 I HN -0.408 7.737 8.210 -0.017 0.055 0.415 157 R N -1.463 119.031 120.500 -0.010 0.000 2.070 157 R HA -0.393 nan 4.340 nan 0.000 0.232 157 R C 2.171 178.471 176.300 -0.000 0.000 1.138 157 R CA 3.603 59.698 56.100 -0.008 0.000 0.936 157 R CB -0.455 29.839 30.300 -0.010 0.000 0.839 157 R HN 0.288 8.469 8.270 -0.013 0.082 0.429 158 A N 0.229 123.050 122.820 0.002 0.000 1.859 158 A HA -0.311 nan 4.320 nan 0.000 0.218 158 A C 2.128 179.730 177.584 0.029 0.000 1.209 158 A CA 3.111 55.158 52.037 0.017 0.000 0.639 158 A CB -0.871 18.131 19.000 0.003 0.000 0.835 158 A HN 0.249 8.288 8.150 -0.004 0.107 0.450 159 I N -2.995 117.587 120.570 0.020 0.000 2.194 159 I HA -0.635 nan 4.170 nan 0.000 0.246 159 I C 2.134 178.265 176.117 0.022 0.000 1.093 159 I CA 3.978 65.296 61.300 0.029 0.000 1.355 159 I CB -0.464 37.546 38.000 0.016 0.000 1.046 159 I HN 0.167 8.382 8.210 0.008 0.000 0.413 160 S N -0.142 115.562 115.700 0.007 0.000 2.383 160 S HA -0.380 nan 4.470 nan 0.000 0.229 160 S C 1.766 176.356 174.600 -0.016 0.000 1.030 160 S CA 4.052 62.249 58.200 -0.005 0.000 1.002 160 S CB -0.608 62.586 63.200 -0.010 0.000 0.829 160 S HN -0.286 7.954 8.310 0.003 0.072 0.467 161 A N 0.719 123.532 122.820 -0.011 0.000 1.832 161 A HA -0.233 nan 4.320 nan 0.000 0.214 161 A C 2.055 179.593 177.584 -0.077 0.000 1.200 161 A CA 2.794 54.806 52.037 -0.040 0.000 0.610 161 A CB -0.890 18.105 19.000 -0.008 0.000 0.842 161 A HN 0.020 8.068 8.150 0.003 0.104 0.444 162 A N -1.343 121.491 122.820 0.024 0.000 1.958 162 A HA -0.414 nan 4.320 nan 0.000 0.221 162 A C 1.995 179.594 177.584 0.025 0.000 1.178 162 A CA 3.086 55.190 52.037 0.112 0.000 0.642 162 A CB -0.898 18.248 19.000 0.244 0.000 0.816 162 A HN -0.230 7.958 8.150 0.064 0.000 0.453 163 K N -3.887 116.519 120.400 0.011 0.000 2.152 163 K HA -0.385 nan 4.320 nan 0.000 0.206 163 K C 1.943 178.519 176.600 -0.040 0.000 1.048 163 K CA 2.911 59.198 56.287 0.001 0.000 0.933 163 K CB -0.355 32.146 32.500 0.000 0.000 0.721 163 K HN -0.025 8.159 8.250 0.018 0.076 0.447 164 Q N -3.124 116.619 119.800 -0.095 0.000 2.096 164 Q HA -0.127 nan 4.340 nan 0.000 0.197 164 Q C 2.137 178.030 176.000 -0.177 0.000 0.964 164 Q CA 2.013 57.743 55.803 -0.121 0.000 0.838 164 Q CB 0.282 28.941 28.738 -0.132 0.000 0.906 164 Q HN -0.109 7.957 8.270 -0.096 0.146 0.444 165 R N -3.351 116.936 120.500 -0.354 0.000 2.334 165 R HA 0.137 nan 4.340 nan 0.000 0.216 165 R C -0.801 175.427 176.300 -0.120 0.000 0.905 165 R CA -0.743 55.067 56.100 -0.482 0.000 1.064 165 R CB 0.502 30.034 30.300 -1.279 0.000 1.046 165 R HN -0.698 7.324 8.270 -0.412 0.000 0.508 166 D N -1.414 119.011 120.400 0.042 0.000 2.476 166 D HA 0.232 nan 4.640 nan 0.000 0.251 166 D C 0.239 176.600 176.300 0.101 0.000 1.291 166 D CA -1.085 53.033 54.000 0.197 0.000 0.939 166 D CB 1.663 42.668 40.800 0.342 0.000 1.221 166 D HN -0.633 7.667 8.370 -0.030 0.051 0.567 167 S N 6.090 121.840 115.700 0.082 0.000 2.469 167 S HA -0.256 nan 4.470 nan 0.000 0.238 167 S C 1.312 175.946 174.600 0.057 0.000 0.998 167 S CA 2.432 60.666 58.200 0.057 0.000 0.957 167 S CB -0.064 63.168 63.200 0.052 0.000 0.764 167 S HN 0.560 8.926 8.310 0.093 0.000 0.514 168 A N 0.924 123.785 122.820 0.069 0.000 2.167 168 A HA 0.010 nan 4.320 nan 0.000 0.214 168 A C -0.045 177.571 177.584 0.054 0.000 1.151 168 A CA 0.691 52.763 52.037 0.058 0.000 0.735 168 A CB 0.071 19.107 19.000 0.060 0.000 0.802 168 A HN -0.280 8.159 8.150 0.087 -0.236 0.467 169 S N -2.314 113.424 115.700 0.063 0.000 2.537 169 S HA 0.229 nan 4.470 nan 0.000 0.301 169 S C -1.470 173.152 174.600 0.038 0.000 1.092 169 S CA -0.388 57.845 58.200 0.055 0.000 1.048 169 S CB 1.892 65.138 63.200 0.076 0.000 1.053 169 S HN -0.389 7.793 8.310 0.072 0.170 0.501 170 G N -0.566 108.251 108.800 0.028 0.000 2.320 170 G HA2 -0.066 nan 3.960 nan 0.000 0.296 170 G HA3 -0.066 nan 3.960 nan 0.000 0.296 170 G C -2.332 172.576 174.900 0.014 0.000 1.306 170 G CA 0.260 45.372 45.100 0.019 0.000 0.836 170 G HN -0.233 8.332 8.290 0.028 -0.258 0.517 171 G N -3.562 105.244 108.800 0.011 0.000 2.796 171 G HA2 -0.365 nan 3.960 nan 0.000 0.226 171 G HA3 -0.365 nan 3.960 nan 0.000 0.226 171 G C -1.271 173.631 174.900 0.002 0.000 1.381 171 G CA -0.303 44.801 45.100 0.007 0.000 0.867 171 G HN -0.124 8.173 8.290 0.010 0.000 0.552 172 M N -0.622 118.977 119.600 -0.001 0.000 2.251 172 M HA -0.122 nan 4.480 nan 0.000 0.343 172 M C -0.850 175.444 176.300 -0.010 0.000 1.245 172 M CA 0.900 56.196 55.300 -0.006 0.000 1.061 172 M CB 0.635 33.230 32.600 -0.008 0.000 1.723 172 M HN 0.154 8.444 8.290 0.001 0.000 0.449 173 I N 5.136 125.700 120.570 -0.011 0.000 2.353 173 I HA 0.176 nan 4.170 nan 0.000 0.293 173 I C -1.481 174.623 176.117 -0.021 0.000 0.992 173 I CA -1.780 59.512 61.300 -0.013 0.000 1.268 173 I CB 1.373 39.367 38.000 -0.009 0.000 1.387 173 I HN -0.027 8.177 8.210 -0.010 0.000 0.478 174 D N 6.244 126.627 120.400 -0.029 0.000 2.619 174 D HA 0.297 nan 4.640 nan 0.000 0.241 174 D C -2.673 173.602 176.300 -0.041 0.000 1.087 174 D CA -1.481 52.497 54.000 -0.037 0.000 0.851 174 D CB 3.235 44.009 40.800 -0.043 0.000 1.474 174 D HN 0.486 8.838 8.370 -0.029 0.000 0.478 175 V N -0.479 119.407 119.914 -0.048 0.000 3.001 175 V HA 0.922 nan 4.120 nan 0.000 0.314 175 V C -2.327 173.709 176.094 -0.098 0.000 1.099 175 V CA -2.747 59.517 62.300 -0.059 0.000 0.989 175 V CB 3.774 35.567 31.823 -0.050 0.000 1.040 175 V HN 0.241 8.402 8.190 -0.048 0.000 0.434 176 A N 4.595 127.334 122.820 -0.135 0.000 2.486 176 A HA 0.903 nan 4.320 nan 0.000 0.300 176 A C -3.245 174.193 177.584 -0.243 0.000 1.048 176 A CA -1.441 50.428 52.037 -0.280 0.000 0.696 176 A CB 3.772 22.476 19.000 -0.493 0.000 1.278 176 A HN 0.561 8.653 8.150 -0.097 0.000 0.405 177 V N 2.898 122.658 119.914 -0.257 0.000 2.604 177 V HA 0.974 nan 4.120 nan 0.000 0.305 177 V C -2.525 173.472 176.094 -0.163 0.000 1.043 177 V CA -2.731 59.478 62.300 -0.151 0.000 0.888 177 V CB 3.412 35.181 31.823 -0.089 0.000 0.995 177 V HN 0.846 8.855 8.190 -0.302 0.000 0.429 178 I N 7.602 128.137 120.570 -0.058 0.000 2.418 178 I HA 0.834 nan 4.170 nan 0.000 0.287 178 I C -3.001 173.149 176.117 0.056 0.000 1.008 178 I CA -1.869 59.455 61.300 0.039 0.000 1.104 178 I CB 2.444 40.547 38.000 0.173 0.000 1.264 178 I HN 0.741 8.934 8.210 -0.029 0.000 0.438 179 T N 7.556 122.151 114.554 0.067 0.000 2.906 179 T HA 0.606 nan 4.350 nan 0.000 0.295 179 T C -0.425 174.292 174.700 0.028 0.000 1.075 179 T CA -1.711 60.406 62.100 0.028 0.000 1.005 179 T CB 2.906 71.780 68.868 0.009 0.000 1.136 179 T HN 0.191 8.487 8.240 0.094 0.000 0.498 180 R N 3.663 124.124 120.500 -0.066 0.000 2.148 180 R HA -0.217 nan 4.340 nan 0.000 0.227 180 R C 1.171 177.446 176.300 -0.042 0.000 1.103 180 R CA 2.520 58.515 56.100 -0.175 0.000 0.983 180 R CB -0.113 30.063 30.300 -0.207 0.000 0.874 180 R HN 0.675 8.906 8.270 -0.065 0.000 0.451 181 K N -0.337 120.066 120.400 0.006 0.000 1.973 181 K HA -0.222 nan 4.320 nan 0.000 0.210 181 K C 0.740 177.389 176.600 0.082 0.000 1.045 181 K CA 2.132 58.440 56.287 0.035 0.000 0.937 181 K CB -0.435 32.075 32.500 0.017 0.000 0.721 181 K HN -0.787 7.425 8.250 -0.007 0.034 0.438 182 D N -4.075 116.377 120.400 0.086 0.000 2.366 182 D HA 0.016 nan 4.640 nan 0.000 0.205 182 D C 0.451 176.841 176.300 0.150 0.000 1.022 182 D CA 0.405 54.462 54.000 0.095 0.000 0.868 182 D CB 1.010 41.841 40.800 0.052 0.000 0.953 182 D HN -0.310 8.100 8.370 0.067 0.000 0.514 183 G N -0.595 108.350 108.800 0.242 0.000 2.568 183 G HA2 -0.373 nan 3.960 nan 0.000 0.222 183 G HA3 -0.373 nan 3.960 nan 0.000 0.222 183 G C -1.887 173.160 174.900 0.246 0.000 1.321 183 G CA -0.433 44.874 45.100 0.345 0.000 0.893 183 G HN -0.138 8.188 8.290 0.219 0.095 0.569 184 Y N 3.092 123.451 120.300 0.099 0.000 2.480 184 Y HA 0.191 nan 4.550 nan 0.000 0.341 184 Y C -1.079 174.843 175.900 0.037 0.000 1.031 184 Y CA 0.761 58.900 58.100 0.065 0.000 1.295 184 Y CB 0.213 38.698 38.460 0.042 0.000 1.162 184 Y HN -0.475 7.973 8.280 0.281 0.000 0.523 185 V N 9.171 128.897 119.914 -0.313 0.000 2.483 185 V HA 0.412 nan 4.120 nan 0.000 0.297 185 V C -2.820 173.049 176.094 -0.375 0.000 1.027 185 V CA -1.995 60.170 62.300 -0.226 0.000 0.855 185 V CB 4.021 35.792 31.823 -0.087 0.000 0.995 185 V HN 0.892 8.855 8.190 -0.378 0.000 0.424 186 Q N 7.224 126.878 119.800 -0.244 0.000 2.296 186 Q HA 0.310 nan 4.340 nan 0.000 0.257 186 Q C -0.517 175.424 176.000 -0.098 0.000 0.942 186 Q CA -1.201 54.491 55.803 -0.185 0.000 0.939 186 Q CB 1.042 29.751 28.738 -0.049 0.000 1.198 186 Q HN 0.337 8.541 8.270 -0.108 0.000 0.429 187 L N 9.064 130.229 121.223 -0.097 0.000 2.506 187 L HA 0.016 nan 4.340 nan 0.000 0.281 187 L C -1.593 175.253 176.870 -0.041 0.000 1.228 187 L CA -0.797 54.006 54.840 -0.061 0.000 0.850 187 L CB -0.456 41.568 42.059 -0.058 0.000 1.110 187 L HN -0.138 8.022 8.230 -0.118 0.000 0.496 188 P HA 0.062 nan 4.420 nan 0.000 0.271 188 P C 0.580 177.869 177.300 -0.020 0.000 1.220 188 P CA -0.486 62.602 63.100 -0.020 0.000 0.768 188 P CB 0.900 32.590 31.700 -0.016 0.000 0.848 189 T N 5.437 119.982 114.554 -0.016 0.000 2.620 189 T HA -0.461 nan 4.350 nan 0.000 0.267 189 T C 1.381 176.073 174.700 -0.014 0.000 1.044 189 T CA 4.753 66.843 62.100 -0.015 0.000 1.161 189 T CB -0.497 68.364 68.868 -0.012 0.000 0.862 189 T HN 0.606 8.837 8.240 -0.014 0.000 0.438 190 D N -0.924 119.469 120.400 -0.012 0.000 2.092 190 D HA -0.338 nan 4.640 nan 0.000 0.193 190 D C 1.959 178.252 176.300 -0.013 0.000 0.994 190 D CA 3.760 57.754 54.000 -0.010 0.000 0.828 190 D CB -0.843 39.952 40.800 -0.008 0.000 0.963 190 D HN 0.363 8.727 8.370 -0.010 0.000 0.450 191 Q N 0.243 120.034 119.800 -0.015 0.000 2.152 191 Q HA -0.353 nan 4.340 nan 0.000 0.206 191 Q C 2.359 178.348 176.000 -0.018 0.000 0.985 191 Q CA 2.834 58.627 55.803 -0.017 0.000 0.863 191 Q CB -0.157 28.569 28.738 -0.019 0.000 0.904 191 Q HN -0.686 7.575 8.270 -0.015 0.000 0.422 192 I N -0.619 119.939 120.570 -0.020 0.000 2.133 192 I HA -0.574 nan 4.170 nan 0.000 0.238 192 I C 1.557 177.664 176.117 -0.017 0.000 1.074 192 I CA 4.040 65.327 61.300 -0.020 0.000 1.342 192 I CB 0.064 38.051 38.000 -0.023 0.000 1.053 192 I HN -0.352 7.835 8.210 -0.020 0.011 0.404 193 E N -0.800 119.392 120.200 -0.014 0.000 2.209 193 E HA -0.463 nan 4.350 nan 0.000 0.196 193 E C 2.412 179.005 176.600 -0.011 0.000 0.993 193 E CA 3.055 59.448 56.400 -0.012 0.000 0.819 193 E CB -0.687 29.008 29.700 -0.010 0.000 0.745 193 E HN -0.187 8.165 8.360 -0.014 0.000 0.477 194 S N 1.601 117.294 115.700 -0.012 0.000 2.343 194 S HA -0.310 nan 4.470 nan 0.000 0.219 194 S C 1.994 176.586 174.600 -0.013 0.000 1.033 194 S CA 3.546 61.739 58.200 -0.012 0.000 1.014 194 S CB -0.230 62.963 63.200 -0.012 0.000 0.915 194 S HN 0.297 8.496 8.310 -0.013 0.104 0.435 195 R N 0.680 121.171 120.500 -0.015 0.000 2.117 195 R HA -0.339 nan 4.340 nan 0.000 0.243 195 R C 2.706 178.998 176.300 -0.014 0.000 1.143 195 R CA 3.265 59.356 56.100 -0.015 0.000 0.968 195 R CB -0.233 30.057 30.300 -0.018 0.000 0.863 195 R HN -0.546 7.715 8.270 -0.015 0.000 0.444 196 I N -0.285 120.277 120.570 -0.014 0.000 2.076 196 I HA -0.584 nan 4.170 nan 0.000 0.237 196 I C 1.534 177.644 176.117 -0.012 0.000 1.059 196 I CA 4.002 65.295 61.300 -0.013 0.000 1.317 196 I CB -0.375 37.618 38.000 -0.012 0.000 1.037 196 I HN -0.113 8.008 8.210 -0.014 0.080 0.398 197 R N -0.943 119.551 120.500 -0.011 0.000 2.112 197 R HA -0.432 nan 4.340 nan 0.000 0.242 197 R C 2.603 178.897 176.300 -0.011 0.000 1.137 197 R CA 3.504 59.598 56.100 -0.010 0.000 0.944 197 R CB -0.325 29.969 30.300 -0.009 0.000 0.857 197 R HN -0.240 8.023 8.270 -0.011 0.000 0.435 198 K N 0.342 120.735 120.400 -0.011 0.000 2.113 198 K HA -0.227 nan 4.320 nan 0.000 0.208 198 K C 1.713 178.305 176.600 -0.012 0.000 1.047 198 K CA 2.765 59.045 56.287 -0.012 0.000 0.928 198 K CB -0.248 32.245 32.500 -0.013 0.000 0.716 198 K HN -0.166 8.077 8.250 -0.011 0.000 0.446 199 L N -3.722 117.493 121.223 -0.013 0.000 2.376 199 L HA -0.072 nan 4.340 nan 0.000 0.219 199 L C 0.701 177.563 176.870 -0.013 0.000 1.133 199 L CA 0.636 55.467 54.840 -0.014 0.000 0.816 199 L CB 0.365 42.416 42.059 -0.014 0.000 0.933 199 L HN -0.172 7.959 8.230 -0.013 0.091 0.449 200 G N -2.908 105.885 108.800 -0.012 0.000 2.141 200 G HA2 -0.387 nan 3.960 nan 0.000 0.242 200 G HA3 -0.387 nan 3.960 nan 0.000 0.242 200 G C -0.193 174.699 174.900 -0.012 0.000 0.982 200 G CA 0.265 45.358 45.100 -0.012 0.000 0.662 200 G HN -0.356 7.742 8.290 -0.012 0.185 0.527 201 L N -1.822 119.394 121.223 -0.013 0.000 2.543 201 L HA 0.087 nan 4.340 nan 0.000 0.231 201 L C -0.641 176.222 176.870 -0.013 0.000 1.194 201 L CA 0.124 54.956 54.840 -0.014 0.000 0.823 201 L CB 0.844 42.895 42.059 -0.014 0.000 1.374 201 L HN -0.737 7.447 8.230 -0.012 0.039 0.507 202 I N -1.347 119.215 120.570 -0.013 0.000 2.865 202 I HA 0.145 nan 4.170 nan 0.000 0.302 202 I C -1.422 174.690 176.117 -0.010 0.000 1.140 202 I CA -0.923 60.371 61.300 -0.011 0.000 1.021 202 I CB 2.574 40.567 38.000 -0.012 0.000 1.233 202 I HN -0.016 8.186 8.210 -0.014 0.000 0.427 203 L N 0.000 121.219 121.223 -0.007 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 203 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 203 L HN 0.000 8.226 8.230 -0.007 0.000 0.502