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_X 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 0.000 174.730 174.700 0.049 0.000 1.109 1 T CA 0.000 62.126 62.100 0.043 0.000 1.349 1 T CB 0.000 68.890 68.868 0.037 0.000 0.612 2 T N 6.776 121.356 114.554 0.042 0.000 2.956 2 T HA 0.733 nan 4.350 nan 0.000 0.312 2 T C -2.537 172.177 174.700 0.024 0.000 1.151 2 T CA -1.384 60.741 62.100 0.043 0.000 1.024 2 T CB 2.550 71.455 68.868 0.062 0.000 1.140 2 T HN 0.233 8.804 8.240 0.033 -0.311 0.473 3 T N 2.260 116.825 114.554 0.019 0.000 2.883 3 T HA 1.023 nan 4.350 nan 0.000 0.296 3 T C -2.878 171.816 174.700 -0.010 0.000 1.117 3 T CA -2.489 59.615 62.100 0.007 0.000 1.006 3 T CB 3.742 72.621 68.868 0.019 0.000 1.191 3 T HN 0.556 8.811 8.240 0.025 0.000 0.508 4 V N 0.064 119.967 119.914 -0.019 0.000 2.882 4 V HA 0.750 nan 4.120 nan 0.000 0.295 4 V C -2.397 173.680 176.094 -0.029 0.000 1.273 4 V CA -1.072 61.202 62.300 -0.043 0.000 0.949 4 V CB 3.761 35.540 31.823 -0.072 0.000 1.071 4 V HN 0.578 8.760 8.190 -0.013 0.000 0.432 5 G N 6.919 115.705 108.800 -0.023 0.000 2.416 5 G HA2 1.021 nan 3.960 nan 0.000 0.329 5 G HA3 1.021 nan 3.960 nan 0.000 0.329 5 G C -3.296 171.592 174.900 -0.020 0.000 1.173 5 G CA -1.981 43.117 45.100 -0.003 0.000 0.929 5 G HN 0.707 8.976 8.290 -0.034 0.000 0.475 6 I N 1.509 122.063 120.570 -0.027 0.000 2.722 6 I HA 0.805 nan 4.170 nan 0.000 0.295 6 I C -2.494 173.607 176.117 -0.027 0.000 1.161 6 I CA -1.742 59.518 61.300 -0.067 0.000 1.032 6 I CB 3.791 41.711 38.000 -0.135 0.000 1.244 6 I HN 0.649 8.850 8.210 -0.014 0.000 0.421 7 T N 8.411 122.951 114.554 -0.024 0.000 2.855 7 T HA 0.955 nan 4.350 nan 0.000 0.281 7 T C -1.790 172.977 174.700 0.111 0.000 1.007 7 T CA -0.668 61.448 62.100 0.027 0.000 1.009 7 T CB 1.255 70.131 68.868 0.013 0.000 0.983 7 T HN 0.611 8.808 8.240 -0.071 0.000 0.455 8 L N 0.320 121.594 121.223 0.083 0.000 2.592 8 L HA 0.705 nan 4.340 nan 0.000 0.258 8 L C -0.703 176.186 176.870 0.032 0.000 0.926 8 L CA -0.661 54.237 54.840 0.096 0.000 0.885 8 L CB 1.870 43.998 42.059 0.114 0.000 1.380 8 L HN 0.047 8.301 8.230 0.040 0.000 0.415 9 K N 5.657 126.068 120.400 0.018 0.000 3.999 9 K HA -0.496 nan 4.320 nan 0.000 0.269 9 K C -0.705 175.884 176.600 -0.018 0.000 0.686 9 K CA 2.244 58.528 56.287 -0.005 0.000 1.053 9 K CB -0.475 32.019 32.500 -0.009 0.000 0.744 9 K HN 0.710 8.978 8.250 0.029 0.000 0.793 10 D N -0.668 119.721 120.400 -0.019 0.000 2.963 10 D HA 0.218 nan 4.640 nan 0.000 0.361 10 D C -2.158 174.128 176.300 -0.023 0.000 1.317 10 D CA -0.231 53.751 54.000 -0.029 0.000 0.832 10 D CB -0.109 40.674 40.800 -0.029 0.000 1.135 10 D HN -0.047 8.316 8.370 -0.012 0.000 0.476 11 A N -2.382 120.428 122.820 -0.016 0.000 2.544 11 A HA 0.726 nan 4.320 nan 0.000 0.291 11 A C -3.342 174.245 177.584 0.004 0.000 1.055 11 A CA 0.047 52.081 52.037 -0.005 0.000 0.651 11 A CB 3.265 22.263 19.000 -0.003 0.000 1.296 11 A HN 0.139 8.280 8.150 -0.014 0.000 0.431 12 V N -1.290 118.632 119.914 0.014 0.000 2.888 12 V HA 0.910 nan 4.120 nan 0.000 0.309 12 V C -2.620 173.479 176.094 0.010 0.000 1.114 12 V CA -1.673 60.640 62.300 0.021 0.000 0.940 12 V CB 3.756 35.607 31.823 0.046 0.000 1.021 12 V HN 0.040 8.240 8.190 0.017 0.000 0.426 13 I N 7.454 128.025 120.570 0.000 0.000 2.509 13 I HA 0.861 nan 4.170 nan 0.000 0.293 13 I C -1.699 174.409 176.117 -0.016 0.000 1.020 13 I CA -1.062 60.225 61.300 -0.022 0.000 1.088 13 I CB 3.676 41.660 38.000 -0.027 0.000 1.267 13 I HN 0.270 8.483 8.210 0.004 0.000 0.430 14 M N 4.345 123.930 119.600 -0.024 0.000 2.386 14 M HA 0.793 nan 4.480 nan 0.000 0.293 14 M C -2.502 173.781 176.300 -0.029 0.000 1.120 14 M CA -0.861 54.435 55.300 -0.007 0.000 0.909 14 M CB 4.609 37.233 32.600 0.039 0.000 1.661 14 M HN 0.772 9.031 8.290 -0.052 0.000 0.452 15 A N 0.755 123.560 122.820 -0.026 0.000 2.606 15 A HA 0.954 nan 4.320 nan 0.000 0.293 15 A C -2.636 174.932 177.584 -0.028 0.000 1.082 15 A CA -0.626 51.390 52.037 -0.035 0.000 0.685 15 A CB 3.781 22.757 19.000 -0.040 0.000 1.284 15 A HN 0.342 8.481 8.150 -0.019 0.000 0.408 16 T N -4.533 110.001 114.554 -0.033 0.000 2.731 16 T HA 0.816 nan 4.350 nan 0.000 0.300 16 T C -1.551 173.134 174.700 -0.026 0.000 1.283 16 T CA -1.429 60.656 62.100 -0.025 0.000 1.005 16 T CB 3.230 72.078 68.868 -0.033 0.000 1.420 16 T HN 0.438 8.653 8.240 -0.042 0.000 0.503 17 E N 0.949 121.141 120.200 -0.014 0.000 3.029 17 E HA 0.806 nan 4.350 nan 0.000 0.249 17 E C -0.368 176.221 176.600 -0.018 0.000 1.089 17 E CA -1.748 54.645 56.400 -0.012 0.000 1.089 17 E CB 2.080 31.781 29.700 0.002 0.000 1.428 17 E HN -0.162 8.195 8.360 -0.005 0.000 0.555 18 R N -5.508 114.986 120.500 -0.010 0.000 2.481 18 R HA 0.246 nan 4.340 nan 0.000 0.396 18 R C -0.880 175.424 176.300 0.006 0.000 0.950 18 R CA -0.754 55.339 56.100 -0.011 0.000 1.095 18 R CB 0.923 31.206 30.300 -0.028 0.000 1.472 18 R HN 0.172 8.440 8.270 -0.003 0.000 0.628 19 R N 2.045 122.552 120.500 0.013 0.000 2.297 19 R HA 0.626 nan 4.340 nan 0.000 0.308 19 R C -2.271 174.042 176.300 0.022 0.000 1.029 19 R CA -0.237 55.874 56.100 0.018 0.000 0.929 19 R CB 2.420 32.729 30.300 0.015 0.000 1.046 19 R HN 0.111 8.741 8.270 0.012 -0.352 0.461 20 V N 5.889 125.822 119.914 0.031 0.000 2.378 20 V HA 0.608 nan 4.120 nan 0.000 0.288 20 V C -2.921 173.159 176.094 -0.023 0.000 1.016 20 V CA -1.935 60.385 62.300 0.033 0.000 0.840 20 V CB 2.768 34.639 31.823 0.080 0.000 0.994 20 V HN 0.866 8.977 8.190 0.042 0.104 0.431 21 T N 8.344 122.875 114.554 -0.039 0.000 2.916 21 T HA 0.693 nan 4.350 nan 0.000 0.292 21 T C -1.506 173.146 174.700 -0.080 0.000 1.064 21 T CA -1.692 60.351 62.100 -0.094 0.000 1.011 21 T CB 1.852 70.696 68.868 -0.039 0.000 1.152 21 T HN 0.256 8.491 8.240 -0.009 0.000 0.510 22 M N 6.175 125.706 119.600 -0.114 0.000 2.065 22 M HA 0.306 nan 4.480 nan 0.000 0.308 22 M C -0.904 175.416 176.300 0.032 0.000 0.939 22 M CA -0.377 54.897 55.300 -0.044 0.000 0.890 22 M CB -0.209 32.347 32.600 -0.074 0.000 1.383 22 M HN 0.395 8.577 8.290 -0.180 0.000 0.381 23 E N 2.884 123.107 120.200 0.037 0.000 3.010 23 E HA -0.558 nan 4.350 nan 0.000 0.383 23 E C -0.016 176.624 176.600 0.066 0.000 1.454 23 E CA 2.492 58.925 56.400 0.056 0.000 1.171 23 E CB -1.680 28.062 29.700 0.071 0.000 1.619 23 E HN 0.829 9.202 8.360 0.022 0.000 0.517 24 N N 0.819 119.577 118.700 0.097 0.000 2.322 24 N HA -0.005 nan 4.740 nan 0.000 0.181 24 N C -0.123 175.489 175.510 0.170 0.000 1.088 24 N CA 0.427 53.538 53.050 0.101 0.000 0.885 24 N CB 0.747 39.282 38.487 0.080 0.000 1.013 24 N HN 0.062 8.510 8.380 0.112 0.000 0.472 25 F N 4.339 124.284 119.950 -0.008 0.000 2.494 25 F HA 0.033 nan 4.527 nan 0.000 0.351 25 F C -1.736 174.046 175.800 -0.031 0.000 1.205 25 F CA -2.486 55.502 58.000 -0.021 0.000 1.125 25 F CB -0.756 38.229 39.000 -0.025 0.000 1.268 25 F HN -0.552 7.870 8.300 0.262 0.036 0.593 26 I N 8.212 128.870 120.570 0.147 0.000 2.389 26 I HA -0.030 nan 4.170 nan 0.000 0.295 26 I C -1.528 174.388 176.117 -0.335 0.000 1.117 26 I CA -0.008 61.242 61.300 -0.084 0.000 1.317 26 I CB -0.115 37.896 38.000 0.018 0.000 1.431 26 I HN -0.038 8.363 8.210 0.319 0.000 0.521 27 M N 7.758 126.946 119.600 -0.687 0.000 2.466 27 M HA -0.043 nan 4.480 nan 0.000 0.265 27 M C -0.366 175.472 176.300 -0.771 0.000 1.122 27 M CA 1.203 55.935 55.300 -0.946 0.000 1.157 27 M CB 1.268 33.128 32.600 -1.234 0.000 1.352 27 M HN -0.025 7.924 8.290 -0.569 0.000 0.464 28 H N -1.583 117.395 119.070 -0.154 0.000 2.906 28 H HA 0.381 nan 4.556 nan 0.000 0.324 28 H C -0.777 174.523 175.328 -0.047 0.000 0.973 28 H CA -0.869 55.132 56.048 -0.077 0.000 1.321 28 H CB 1.306 31.029 29.762 -0.065 0.000 1.535 28 H HN 0.237 8.376 8.280 -0.234 0.000 0.518 29 K N 4.568 125.012 120.400 0.075 0.000 2.217 29 K HA -0.138 nan 4.320 nan 0.000 0.202 29 K C -0.290 176.334 176.600 0.039 0.000 1.051 29 K CA 2.752 59.064 56.287 0.043 0.000 0.952 29 K CB 0.408 32.928 32.500 0.033 0.000 0.736 29 K HN 0.512 8.811 8.250 0.082 0.000 0.453 30 N N -2.541 116.188 118.700 0.048 0.000 2.841 30 N HA 0.168 nan 4.740 nan 0.000 0.257 30 N C -0.899 174.615 175.510 0.007 0.000 1.396 30 N CA -0.245 52.817 53.050 0.019 0.000 0.823 30 N CB 0.714 39.208 38.487 0.012 0.000 1.162 30 N HN -0.629 7.796 8.380 0.075 0.000 0.503 31 G N 1.036 109.840 108.800 0.006 0.000 2.537 31 G HA2 0.144 nan 3.960 nan 0.000 0.297 31 G HA3 0.144 nan 3.960 nan 0.000 0.297 31 G C -2.069 172.812 174.900 -0.031 0.000 1.310 31 G CA -0.705 44.391 45.100 -0.006 0.000 1.027 31 G HN 0.365 8.559 8.290 0.012 0.104 0.505 32 K N -0.986 119.393 120.400 -0.035 0.000 2.397 32 K HA 0.188 nan 4.320 nan 0.000 0.253 32 K C -0.906 175.544 176.600 -0.250 0.000 0.932 32 K CA -0.779 55.407 56.287 -0.168 0.000 0.795 32 K CB 1.419 33.804 32.500 -0.192 0.000 1.159 32 K HN -0.157 8.106 8.250 0.020 0.000 0.424 33 K N 3.144 123.327 120.400 -0.361 0.000 2.440 33 K HA 0.100 nan 4.320 nan 0.000 0.207 33 K C -1.859 174.501 176.600 -0.399 0.000 1.112 33 K CA 0.265 56.404 56.287 -0.246 0.000 1.036 33 K CB 1.432 33.895 32.500 -0.062 0.000 0.935 33 K HN 0.590 8.650 8.250 -0.317 0.000 0.564 34 L N -0.399 120.451 121.223 -0.622 0.000 2.287 34 L HA 0.458 nan 4.340 nan 0.000 0.287 34 L C -1.395 175.115 176.870 -0.599 0.000 1.022 34 L CA -0.518 54.098 54.840 -0.373 0.000 0.814 34 L CB 1.358 43.322 42.059 -0.158 0.000 1.217 34 L HN -0.648 7.183 8.230 -0.666 0.000 0.420 35 F N 5.702 125.689 119.950 0.062 0.000 2.556 35 F HA 0.339 nan 4.527 nan 0.000 0.314 35 F C -1.642 174.097 175.800 -0.102 0.000 1.106 35 F CA -1.257 56.741 58.000 -0.004 0.000 0.911 35 F CB 3.970 42.946 39.000 -0.039 0.000 1.190 35 F HN 0.751 9.146 8.300 0.158 0.000 0.448 36 Q N 3.471 123.183 119.800 -0.146 0.000 2.288 36 Q HA 0.341 nan 4.340 nan 0.000 0.254 36 Q C -1.166 174.680 176.000 -0.258 0.000 0.932 36 Q CA 0.484 55.888 55.803 -0.666 0.000 0.902 36 Q CB 0.851 28.917 28.738 -1.120 0.000 1.203 36 Q HN 0.311 8.554 8.270 -0.044 0.000 0.415 37 I N 5.090 125.530 120.570 -0.216 0.000 4.327 37 I HA 0.170 nan 4.170 nan 0.000 0.331 37 I C -1.751 174.294 176.117 -0.121 0.000 1.348 37 I CA -0.304 60.923 61.300 -0.122 0.000 1.152 37 I CB 1.386 39.343 38.000 -0.072 0.000 1.151 37 I HN 0.751 8.807 8.210 -0.258 0.000 0.410 38 D N -2.376 117.935 120.400 -0.149 0.000 2.728 38 D HA 0.125 nan 4.640 nan 0.000 0.249 38 D C 0.053 176.265 176.300 -0.146 0.000 1.225 38 D CA -0.289 53.642 54.000 -0.115 0.000 0.748 38 D CB 2.759 43.519 40.800 -0.067 0.000 1.326 38 D HN -0.787 7.459 8.370 -0.208 0.000 0.426 39 T N -1.798 112.645 114.554 -0.184 0.000 2.718 39 T HA -0.293 nan 4.350 nan 0.000 0.266 39 T C -0.113 174.364 174.700 -0.372 0.000 1.033 39 T CA 2.499 64.400 62.100 -0.332 0.000 1.151 39 T CB -0.166 68.405 68.868 -0.494 0.000 0.853 39 T HN 0.349 8.496 8.240 -0.155 0.000 0.466 40 Y N -2.391 117.938 120.300 0.048 0.000 2.713 40 Y HA 0.454 nan 4.550 nan 0.000 0.269 40 Y C -2.131 173.827 175.900 0.096 0.000 1.106 40 Y CA -2.314 55.837 58.100 0.086 0.000 1.174 40 Y CB -0.614 37.890 38.460 0.073 0.000 1.186 40 Y HN -0.515 7.723 8.280 -0.038 0.019 0.555 41 T N -0.650 114.011 114.554 0.177 0.000 2.942 41 T HA 0.603 nan 4.350 nan 0.000 0.327 41 T C -2.305 172.438 174.700 0.072 0.000 1.360 41 T CA -0.962 61.227 62.100 0.148 0.000 1.055 41 T CB 3.000 71.924 68.868 0.094 0.000 1.261 41 T HN 0.191 8.387 8.240 0.074 0.088 0.485 42 G N 2.578 111.471 108.800 0.155 0.000 2.658 42 G HA2 1.069 nan 3.960 nan 0.000 0.292 42 G HA3 1.069 nan 3.960 nan 0.000 0.292 42 G C -3.497 171.485 174.900 0.135 0.000 1.320 42 G CA -1.442 43.745 45.100 0.144 0.000 0.933 42 G HN 0.501 8.901 8.290 0.184 0.000 0.476 43 M N -1.031 118.658 119.600 0.148 0.000 2.484 43 M HA 0.708 nan 4.480 nan 0.000 0.289 43 M C -2.602 173.809 176.300 0.184 0.000 1.206 43 M CA -0.883 54.501 55.300 0.139 0.000 0.892 43 M CB 4.643 37.301 32.600 0.098 0.000 1.712 43 M HN 0.857 9.250 8.290 0.172 0.000 0.462 44 T N 1.662 116.299 114.554 0.139 0.000 2.807 44 T HA 0.755 nan 4.350 nan 0.000 0.279 44 T C -1.568 173.209 174.700 0.129 0.000 0.993 44 T CA -2.107 60.069 62.100 0.126 0.000 0.970 44 T CB 1.496 70.407 68.868 0.071 0.000 0.950 44 T HN 0.538 8.845 8.240 0.111 0.000 0.441 45 I N 6.622 127.295 120.570 0.171 0.000 2.440 45 I HA 0.276 nan 4.170 nan 0.000 0.294 45 I C -1.884 174.290 176.117 0.094 0.000 0.995 45 I CA -0.796 60.590 61.300 0.144 0.000 1.306 45 I CB 2.160 40.306 38.000 0.243 0.000 1.407 45 I HN 0.212 8.538 8.210 0.194 0.000 0.501 46 A N 5.509 128.370 122.820 0.067 0.000 2.500 46 A HA 0.249 nan 4.320 nan 0.000 0.291 46 A C -2.025 175.587 177.584 0.047 0.000 1.048 46 A CA -0.018 52.051 52.037 0.054 0.000 0.791 46 A CB 2.286 21.316 19.000 0.050 0.000 1.309 46 A HN 0.064 8.249 8.150 0.059 0.000 0.397 47 G N 1.334 110.161 108.800 0.044 0.000 2.225 47 G HA2 -0.089 nan 3.960 nan 0.000 0.203 47 G HA3 -0.089 nan 3.960 nan 0.000 0.203 47 G C -2.216 172.708 174.900 0.039 0.000 1.335 47 G CA 0.131 45.255 45.100 0.040 0.000 1.183 47 G HN -0.223 8.094 8.290 0.045 0.000 0.488 48 L N 3.477 124.723 121.223 0.039 0.000 2.313 48 L HA 0.378 nan 4.340 nan 0.000 0.282 48 L C 1.158 178.047 176.870 0.032 0.000 1.092 48 L CA -1.073 53.787 54.840 0.035 0.000 0.831 48 L CB 0.808 42.888 42.059 0.035 0.000 1.159 48 L HN -0.411 7.845 8.230 0.043 0.000 0.442 49 V N 5.573 125.503 119.914 0.028 0.000 2.231 49 V HA -0.438 nan 4.120 nan 0.000 0.250 49 V C 1.792 177.886 176.094 0.001 0.000 1.058 49 V CA 3.325 65.638 62.300 0.020 0.000 1.022 49 V CB -2.038 29.798 31.823 0.021 0.000 0.640 49 V HN 0.602 8.810 8.190 0.029 0.000 0.445 50 G N -1.185 107.617 108.800 0.003 0.000 2.574 50 G HA2 -0.417 nan 3.960 nan 0.000 0.220 50 G HA3 -0.417 nan 3.960 nan 0.000 0.220 50 G C 1.087 175.982 174.900 -0.008 0.000 1.173 50 G CA 2.752 47.848 45.100 -0.008 0.000 0.772 50 G HN 0.309 8.605 8.290 0.010 0.000 0.585 51 D N 2.306 122.727 120.400 0.035 0.000 2.117 51 D HA -0.271 nan 4.640 nan 0.000 0.197 51 D C 2.028 178.322 176.300 -0.010 0.000 0.987 51 D CA 3.007 57.072 54.000 0.108 0.000 0.829 51 D CB -0.615 40.300 40.800 0.192 0.000 0.961 51 D HN -0.346 8.047 8.370 0.039 0.000 0.460 52 A N -0.245 122.558 122.820 -0.028 0.000 1.865 52 A HA -0.368 nan 4.320 nan 0.000 0.217 52 A C 2.179 179.665 177.584 -0.164 0.000 1.191 52 A CA 3.127 55.118 52.037 -0.076 0.000 0.623 52 A CB -0.683 18.311 19.000 -0.010 0.000 0.826 52 A HN -0.053 8.100 8.150 0.006 0.000 0.444 53 Q N -1.756 117.954 119.800 -0.149 0.000 2.014 53 Q HA -0.440 nan 4.340 nan 0.000 0.207 53 Q C 2.343 178.168 176.000 -0.291 0.000 0.993 53 Q CA 3.378 59.046 55.803 -0.225 0.000 0.850 53 Q CB -0.096 28.555 28.738 -0.146 0.000 0.916 53 Q HN 0.098 8.315 8.270 -0.088 0.000 0.417 54 V N 0.507 120.252 119.914 -0.282 0.000 2.392 54 V HA -0.343 nan 4.120 nan 0.000 0.249 54 V C 1.554 177.245 176.094 -0.670 0.000 1.059 54 V CA 3.663 65.691 62.300 -0.453 0.000 1.051 54 V CB -0.544 31.031 31.823 -0.414 0.000 0.658 54 V HN -0.600 7.469 8.190 -0.203 0.000 0.455 55 L N -0.935 119.969 121.223 -0.531 0.000 2.093 55 L HA -0.198 nan 4.340 nan 0.000 0.208 55 L C 1.938 178.612 176.870 -0.327 0.000 1.085 55 L CA 2.896 57.434 54.840 -0.504 0.000 0.755 55 L CB -0.733 41.037 42.059 -0.482 0.000 0.904 55 L HN -0.475 7.500 8.230 -0.412 0.008 0.435 56 V N 0.178 119.891 119.914 -0.335 0.000 2.427 56 V HA -0.512 nan 4.120 nan 0.000 0.248 56 V C 1.764 177.703 176.094 -0.257 0.000 1.051 56 V CA 4.036 66.136 62.300 -0.334 0.000 1.048 56 V CB -0.531 30.936 31.823 -0.594 0.000 0.666 56 V HN 0.174 8.066 8.190 -0.354 0.086 0.456 57 R N -0.535 119.816 120.500 -0.248 0.000 2.066 57 R HA -0.364 nan 4.340 nan 0.000 0.232 57 R C 2.330 178.659 176.300 0.049 0.000 1.131 57 R CA 3.960 59.991 56.100 -0.116 0.000 0.955 57 R CB -0.249 29.991 30.300 -0.100 0.000 0.851 57 R HN -0.230 7.850 8.270 -0.316 0.000 0.432 58 Y N -0.518 119.705 120.300 -0.129 0.000 2.070 58 Y HA -0.307 nan 4.550 nan 0.000 0.280 58 Y C 2.477 178.310 175.900 -0.111 0.000 1.148 58 Y CA 1.041 59.078 58.100 -0.106 0.000 1.125 58 Y CB -0.758 37.633 38.460 -0.115 0.000 0.975 58 Y HN 0.008 8.224 8.280 -0.106 0.000 0.492 59 M N -1.105 118.524 119.600 0.049 0.000 2.089 59 M HA -0.525 nan 4.480 nan 0.000 0.257 59 M C 1.902 178.174 176.300 -0.046 0.000 1.071 59 M CA 2.341 57.620 55.300 -0.034 0.000 1.096 59 M CB -0.600 31.950 32.600 -0.082 0.000 1.330 59 M HN 0.035 8.334 8.290 0.015 0.000 0.403 60 K N -1.403 118.964 120.400 -0.054 0.000 2.001 60 K HA -0.450 nan 4.320 nan 0.000 0.214 60 K C 2.038 178.617 176.600 -0.035 0.000 1.050 60 K CA 3.592 59.844 56.287 -0.058 0.000 0.934 60 K CB -0.031 32.426 32.500 -0.072 0.000 0.718 60 K HN -0.047 8.165 8.250 -0.068 -0.003 0.443 61 A N -2.169 120.642 122.820 -0.015 0.000 1.877 61 A HA -0.260 nan 4.320 nan 0.000 0.216 61 A C 2.049 179.626 177.584 -0.012 0.000 1.186 61 A CA 3.158 55.189 52.037 -0.011 0.000 0.620 61 A CB -0.898 18.100 19.000 -0.004 0.000 0.822 61 A HN -0.309 7.841 8.150 -0.000 0.000 0.443 62 E N -0.735 119.454 120.200 -0.018 0.000 2.097 62 E HA -0.315 nan 4.350 nan 0.000 0.196 62 E C 2.353 178.954 176.600 0.002 0.000 1.000 62 E CA 2.718 59.108 56.400 -0.017 0.000 0.804 62 E CB -0.233 29.445 29.700 -0.037 0.000 0.740 62 E HN -0.296 8.055 8.360 -0.015 0.000 0.454 63 L N -1.410 119.792 121.223 -0.034 0.000 2.027 63 L HA -0.304 nan 4.340 nan 0.000 0.206 63 L C 1.926 178.816 176.870 0.033 0.000 1.074 63 L CA 3.337 58.147 54.840 -0.051 0.000 0.745 63 L CB -0.425 41.579 42.059 -0.091 0.000 0.898 63 L HN -0.254 7.949 8.230 -0.046 0.000 0.433 64 E N 0.095 120.303 120.200 0.013 0.000 2.058 64 E HA -0.413 nan 4.350 nan 0.000 0.194 64 E C 2.510 179.138 176.600 0.047 0.000 0.997 64 E CA 3.398 59.811 56.400 0.021 0.000 0.801 64 E CB 0.033 29.731 29.700 -0.004 0.000 0.746 64 E HN -0.642 7.712 8.360 -0.011 0.000 0.450 65 L N -0.529 120.721 121.223 0.046 0.000 1.989 65 L HA -0.396 nan 4.340 nan 0.000 0.211 65 L C 1.324 178.243 176.870 0.082 0.000 1.071 65 L CA 3.276 58.142 54.840 0.044 0.000 0.749 65 L CB -0.513 41.563 42.059 0.029 0.000 0.890 65 L HN 0.162 8.411 8.230 0.031 0.000 0.431 66 Y N -0.933 119.350 120.300 -0.029 0.000 2.081 66 Y HA -0.601 nan 4.550 nan 0.000 0.280 66 Y C 1.496 177.385 175.900 -0.019 0.000 1.163 66 Y CA 3.970 62.055 58.100 -0.025 0.000 1.135 66 Y CB -0.267 38.176 38.460 -0.027 0.000 0.970 66 Y HN -0.441 7.967 8.280 0.213 0.000 0.498 67 R N -1.320 119.356 120.500 0.294 0.000 2.096 67 R HA -0.492 nan 4.340 nan 0.000 0.240 67 R C 2.508 178.834 176.300 0.043 0.000 1.139 67 R CA 3.739 59.943 56.100 0.174 0.000 0.952 67 R CB -0.293 30.075 30.300 0.113 0.000 0.854 67 R HN 0.104 8.548 8.270 0.290 0.000 0.436 68 L N -1.350 119.887 121.223 0.023 0.000 2.017 68 L HA -0.265 nan 4.340 nan 0.000 0.208 68 L C 2.471 179.317 176.870 -0.041 0.000 1.073 68 L CA 2.964 57.799 54.840 -0.008 0.000 0.745 68 L CB -0.375 41.681 42.059 -0.005 0.000 0.894 68 L HN -0.366 7.890 8.230 0.044 0.000 0.432 69 Q N -2.364 117.394 119.800 -0.070 0.000 2.172 69 Q HA -0.229 nan 4.340 nan 0.000 0.200 69 Q C 1.785 177.686 176.000 -0.165 0.000 0.964 69 Q CA 2.304 58.041 55.803 -0.110 0.000 0.855 69 Q CB 0.465 29.130 28.738 -0.121 0.000 0.918 69 Q HN -0.160 8.079 8.270 -0.051 0.000 0.444 70 R N -3.729 116.623 120.500 -0.246 0.000 2.362 70 R HA 0.040 nan 4.340 nan 0.000 0.227 70 R C -0.098 176.129 176.300 -0.122 0.000 0.905 70 R CA -0.213 55.728 56.100 -0.266 0.000 1.067 70 R CB 0.789 30.752 30.300 -0.561 0.000 1.078 70 R HN 0.165 8.179 8.270 -0.253 0.104 0.516 71 R N -3.472 116.987 120.500 -0.069 0.000 4.000 71 R HA -0.368 nan 4.340 nan 0.000 0.362 71 R C -1.673 174.635 176.300 0.014 0.000 1.183 71 R CA 1.073 57.161 56.100 -0.019 0.000 1.011 71 R CB -1.609 28.678 30.300 -0.022 0.000 1.501 71 R HN -0.273 7.908 8.270 -0.074 0.044 0.553 72 V N -3.558 116.378 119.914 0.036 0.000 3.147 72 V HA 0.198 nan 4.120 nan 0.000 0.306 72 V C -2.034 174.165 176.094 0.175 0.000 1.209 72 V CA -2.116 60.239 62.300 0.091 0.000 1.023 72 V CB 3.614 35.485 31.823 0.080 0.000 1.059 72 V HN -0.441 7.693 8.190 0.014 0.064 0.435 73 N N 2.553 121.357 118.700 0.174 0.000 2.508 73 N HA 0.067 nan 4.740 nan 0.000 0.264 73 N C -1.020 174.603 175.510 0.188 0.000 1.216 73 N CA 0.383 53.541 53.050 0.179 0.000 0.943 73 N CB 0.584 39.169 38.487 0.163 0.000 1.113 73 N HN 0.014 8.486 8.380 0.153 0.000 0.447 74 M N 4.359 123.978 119.600 0.031 0.000 2.217 74 M HA 0.019 nan 4.480 nan 0.000 0.352 74 M C -2.286 173.947 176.300 -0.112 0.000 1.376 74 M CA -1.218 53.927 55.300 -0.259 0.000 1.107 74 M CB 0.309 32.425 32.600 -0.808 0.000 1.723 74 M HN 0.365 8.649 8.290 -0.010 0.000 0.461 75 P HA 0.049 nan 4.420 nan 0.000 0.269 75 P C -0.257 176.980 177.300 -0.104 0.000 1.215 75 P CA -0.572 62.508 63.100 -0.033 0.000 0.780 75 P CB 0.592 32.279 31.700 -0.022 0.000 0.898 76 I N 2.130 122.659 120.570 -0.068 0.000 2.226 76 I HA -0.471 nan 4.170 nan 0.000 0.245 76 I C 1.800 177.673 176.117 -0.408 0.000 1.100 76 I CA 3.057 64.276 61.300 -0.135 0.000 1.374 76 I CB -0.796 37.249 38.000 0.075 0.000 1.057 76 I HN 0.035 8.504 8.210 0.012 -0.252 0.413 77 E N -0.415 119.540 120.200 -0.407 0.000 2.265 77 E HA -0.371 nan 4.350 nan 0.000 0.196 77 E C 1.533 177.904 176.600 -0.382 0.000 0.996 77 E CA 3.133 59.224 56.400 -0.516 0.000 0.832 77 E CB -0.239 29.337 29.700 -0.207 0.000 0.756 77 E HN 0.182 8.364 8.360 -0.297 0.000 0.491 78 A N -0.498 122.161 122.820 -0.268 0.000 1.872 78 A HA -0.142 nan 4.320 nan 0.000 0.214 78 A C 1.770 179.204 177.584 -0.250 0.000 1.187 78 A CA 3.031 54.940 52.037 -0.214 0.000 0.614 78 A CB -0.792 18.102 19.000 -0.178 0.000 0.826 78 A HN -0.425 7.453 8.150 -0.234 0.132 0.442 79 V N -0.496 119.251 119.914 -0.278 0.000 2.332 79 V HA -0.486 nan 4.120 nan 0.000 0.248 79 V C 1.178 177.122 176.094 -0.250 0.000 1.055 79 V CA 3.225 65.375 62.300 -0.250 0.000 1.038 79 V CB -0.886 30.810 31.823 -0.213 0.000 0.651 79 V HN -0.154 7.872 8.190 -0.274 0.000 0.450 80 A N -2.245 120.356 122.820 -0.365 0.000 1.883 80 A HA -0.398 nan 4.320 nan 0.000 0.217 80 A C 2.040 179.476 177.584 -0.246 0.000 1.186 80 A CA 3.942 55.750 52.037 -0.381 0.000 0.624 80 A CB -0.855 17.667 19.000 -0.798 0.000 0.822 80 A HN -0.026 7.849 8.150 -0.458 0.000 0.444 81 T N 2.834 117.244 114.554 -0.240 0.000 2.746 81 T HA -0.299 nan 4.350 nan 0.000 0.267 81 T C 1.753 176.389 174.700 -0.107 0.000 1.039 81 T CA 4.474 66.489 62.100 -0.141 0.000 1.142 81 T CB -0.559 68.236 68.868 -0.121 0.000 0.866 81 T HN -0.505 7.552 8.240 -0.305 0.000 0.444 82 L N 2.105 123.254 121.223 -0.123 0.000 1.956 82 L HA -0.308 nan 4.340 nan 0.000 0.216 82 L C 1.174 177.997 176.870 -0.079 0.000 1.073 82 L CA 3.283 58.066 54.840 -0.094 0.000 0.762 82 L CB -0.492 41.498 42.059 -0.115 0.000 0.889 82 L HN 0.211 8.349 8.230 -0.154 0.000 0.433 83 L N -2.278 118.887 121.223 -0.098 0.000 2.043 83 L HA -0.476 nan 4.340 nan 0.000 0.212 83 L C 1.995 178.831 176.870 -0.057 0.000 1.075 83 L CA 2.881 57.671 54.840 -0.083 0.000 0.752 83 L CB -1.443 40.558 42.059 -0.097 0.000 0.891 83 L HN 0.373 8.528 8.230 -0.126 0.000 0.432 84 S N -1.083 114.581 115.700 -0.060 0.000 2.359 84 S HA -0.494 nan 4.470 nan 0.000 0.223 84 S C 1.996 176.582 174.600 -0.023 0.000 1.039 84 S CA 4.017 62.195 58.200 -0.037 0.000 1.042 84 S CB -0.322 62.854 63.200 -0.041 0.000 0.915 84 S HN 0.416 8.489 8.310 -0.084 0.186 0.439 85 N N 1.570 120.254 118.700 -0.028 0.000 2.069 85 N HA -0.398 nan 4.740 nan 0.000 0.191 85 N C 2.381 177.893 175.510 0.003 0.000 1.031 85 N CA 3.682 56.723 53.050 -0.015 0.000 0.852 85 N CB -0.054 38.422 38.487 -0.018 0.000 1.018 85 N HN -0.002 8.354 8.380 -0.041 0.000 0.423 86 M N -0.209 119.395 119.600 0.007 0.000 2.082 86 M HA -0.525 nan 4.480 nan 0.000 0.258 86 M C 2.196 178.551 176.300 0.092 0.000 1.071 86 M CA 4.225 59.553 55.300 0.047 0.000 1.103 86 M CB 0.088 32.705 32.600 0.029 0.000 1.307 86 M HN -0.251 8.031 8.290 -0.013 0.000 0.409 87 L N -3.012 118.252 121.223 0.069 0.000 2.017 87 L HA -0.403 nan 4.340 nan 0.000 0.208 87 L C 2.634 179.536 176.870 0.054 0.000 1.073 87 L CA 3.377 58.281 54.840 0.106 0.000 0.745 87 L CB -0.692 41.402 42.059 0.059 0.000 0.894 87 L HN -0.088 8.156 8.230 0.023 0.000 0.432 88 N N -1.039 117.667 118.700 0.009 0.000 2.120 88 N HA -0.402 nan 4.740 nan 0.000 0.188 88 N C 2.152 177.636 175.510 -0.044 0.000 1.024 88 N CA 3.348 56.379 53.050 -0.032 0.000 0.852 88 N CB 0.027 38.492 38.487 -0.036 0.000 1.003 88 N HN 0.067 8.452 8.380 0.008 0.000 0.424 89 Q N -1.421 118.373 119.800 -0.010 0.000 2.325 89 Q HA -0.225 nan 4.340 nan 0.000 0.211 89 Q C 0.703 176.699 176.000 -0.007 0.000 0.988 89 Q CA 2.734 58.535 55.803 -0.004 0.000 0.887 89 Q CB 0.324 29.074 28.738 0.021 0.000 0.915 89 Q HN -0.174 8.100 8.270 0.006 0.000 0.440 90 V N -1.580 118.332 119.914 -0.003 0.000 2.991 90 V HA 0.359 nan 4.120 nan 0.000 0.355 90 V C 0.149 176.211 176.094 -0.055 0.000 1.384 90 V CA -1.517 60.774 62.300 -0.016 0.000 1.171 90 V CB -0.271 31.547 31.823 -0.007 0.000 1.190 90 V HN -0.578 7.453 8.190 0.014 0.167 0.540 91 K N 2.707 123.030 120.400 -0.129 0.000 2.218 91 K HA -0.310 nan 4.320 nan 0.000 0.205 91 K C 0.479 176.973 176.600 -0.177 0.000 1.046 91 K CA 2.958 59.127 56.287 -0.196 0.000 0.933 91 K CB -0.509 31.787 32.500 -0.339 0.000 0.728 91 K HN 0.338 8.410 8.250 -0.141 0.093 0.454 92 Y N -3.874 116.420 120.300 -0.010 0.000 2.583 92 Y HA -0.055 nan 4.550 nan 0.000 0.293 92 Y C -0.151 175.731 175.900 -0.030 0.000 1.157 92 Y CA 0.540 58.630 58.100 -0.016 0.000 1.315 92 Y CB 0.161 38.614 38.460 -0.013 0.000 1.021 92 Y HN -0.476 7.689 8.280 -0.140 0.031 0.536 93 M N -0.899 118.740 119.600 0.064 0.000 3.951 93 M HA 0.180 nan 4.480 nan 0.000 0.444 93 M C -2.550 173.693 176.300 -0.095 0.000 1.957 93 M CA -1.205 54.090 55.300 -0.009 0.000 0.521 93 M CB 2.070 34.656 32.600 -0.023 0.000 1.436 93 M HN -0.164 7.964 8.290 0.022 0.175 0.525 94 P HA -0.080 nan 4.420 nan 0.000 0.269 94 P C -1.549 175.687 177.300 -0.106 0.000 1.211 94 P CA 0.004 63.068 63.100 -0.061 0.000 0.781 94 P CB 0.468 32.169 31.700 0.000 0.000 0.877 95 Y N -0.842 119.453 120.300 -0.007 0.000 2.535 95 Y HA -0.003 nan 4.550 nan 0.000 0.349 95 Y C -0.082 175.812 175.900 -0.011 0.000 0.992 95 Y CA -0.675 57.416 58.100 -0.015 0.000 1.248 95 Y CB 0.047 38.492 38.460 -0.025 0.000 1.124 95 Y HN 0.146 8.544 8.280 0.196 0.000 0.520 96 M N 5.818 125.482 119.600 0.106 0.000 2.720 96 M HA -0.068 nan 4.480 nan 0.000 0.328 96 M C -1.487 174.860 176.300 0.079 0.000 1.682 96 M CA 1.209 56.552 55.300 0.073 0.000 1.381 96 M CB -1.662 30.964 32.600 0.043 0.000 1.868 96 M HN 0.053 8.562 8.290 0.069 -0.179 0.459 97 V N 3.851 123.811 119.914 0.076 0.000 3.242 97 V HA 0.592 nan 4.120 nan 0.000 0.298 97 V C -3.071 173.048 176.094 0.042 0.000 1.352 97 V CA -1.175 61.158 62.300 0.055 0.000 1.052 97 V CB 4.946 36.797 31.823 0.046 0.000 1.101 97 V HN 0.008 8.244 8.190 0.079 0.001 0.446 98 Q N 1.217 121.039 119.800 0.036 0.000 2.294 98 Q HA 0.457 nan 4.340 nan 0.000 0.264 98 Q C -1.515 174.508 176.000 0.038 0.000 0.992 98 Q CA -0.941 54.884 55.803 0.037 0.000 0.747 98 Q CB 2.956 31.718 28.738 0.040 0.000 1.262 98 Q HN 0.458 8.750 8.270 0.037 0.000 0.452 99 L N 5.666 126.908 121.223 0.033 0.000 2.331 99 L HA 0.534 nan 4.340 nan 0.000 0.275 99 L C -1.910 174.993 176.870 0.054 0.000 1.022 99 L CA -1.114 53.747 54.840 0.036 0.000 0.812 99 L CB 2.754 44.819 42.059 0.008 0.000 1.257 99 L HN 0.090 8.338 8.230 0.030 0.000 0.435 100 L N 2.663 123.926 121.223 0.066 0.000 2.406 100 L HA 0.617 nan 4.340 nan 0.000 0.270 100 L C -2.488 174.440 176.870 0.096 0.000 0.982 100 L CA -0.688 54.202 54.840 0.083 0.000 0.843 100 L CB 2.448 44.549 42.059 0.071 0.000 1.225 100 L HN -0.209 8.060 8.230 0.066 0.000 0.412 101 V N 8.125 128.111 119.914 0.119 0.000 2.409 101 V HA 0.804 nan 4.120 nan 0.000 0.291 101 V C -2.124 174.081 176.094 0.185 0.000 1.020 101 V CA -2.840 59.529 62.300 0.115 0.000 0.848 101 V CB 3.244 35.095 31.823 0.046 0.000 0.990 101 V HN 0.655 8.935 8.190 0.150 0.000 0.430 102 G N 7.112 116.014 108.800 0.169 0.000 2.569 102 G HA2 0.922 nan 3.960 nan 0.000 0.300 102 G HA3 0.922 nan 3.960 nan 0.000 0.300 102 G C -2.537 172.478 174.900 0.192 0.000 1.269 102 G CA -1.673 43.547 45.100 0.200 0.000 0.959 102 G HN 0.407 8.785 8.290 0.146 0.000 0.478 103 G N -1.580 107.346 108.800 0.210 0.000 2.321 103 G HA2 0.583 nan 3.960 nan 0.000 0.296 103 G HA3 0.583 nan 3.960 nan 0.000 0.296 103 G C -3.503 171.513 174.900 0.193 0.000 1.287 103 G CA 0.697 45.919 45.100 0.203 0.000 0.846 103 G HN 0.346 8.771 8.290 0.226 0.000 0.508 104 I N -0.740 119.934 120.570 0.173 0.000 2.627 104 I HA 0.464 nan 4.170 nan 0.000 0.288 104 I C -2.472 173.684 176.117 0.066 0.000 1.202 104 I CA -1.719 59.640 61.300 0.099 0.000 1.050 104 I CB 2.312 40.315 38.000 0.006 0.000 1.264 104 I HN -0.107 8.224 8.210 0.202 0.000 0.429 105 D N 7.259 127.729 120.400 0.117 0.000 3.016 105 D HA 0.052 nan 4.640 nan 0.000 0.237 105 D C 0.676 176.994 176.300 0.030 0.000 1.275 105 D CA 0.636 54.686 54.000 0.082 0.000 1.231 105 D CB -0.405 40.479 40.800 0.140 0.000 0.924 105 D HN -0.087 8.401 8.370 0.196 0.000 0.200 106 T N -1.124 113.479 114.554 0.081 0.000 2.995 106 T HA 0.028 nan 4.350 nan 0.000 0.269 106 T C -0.210 174.498 174.700 0.012 0.000 1.091 106 T CA 0.939 63.066 62.100 0.046 0.000 1.128 106 T CB -0.104 68.809 68.868 0.076 0.000 0.891 106 T HN 0.045 8.364 8.240 0.133 0.000 0.492 107 A N 0.218 123.037 122.820 -0.002 0.000 2.601 107 A HA 0.451 nan 4.320 nan 0.000 0.291 107 A C -3.474 173.916 177.584 -0.324 0.000 1.075 107 A CA -1.509 50.441 52.037 -0.146 0.000 0.671 107 A CB 0.837 19.738 19.000 -0.165 0.000 1.277 107 A HN -0.428 8.024 8.150 0.081 -0.254 0.417 108 P HA 0.388 nan 4.420 nan 0.000 0.272 108 P C -1.556 175.439 177.300 -0.509 0.000 1.223 108 P CA 0.344 63.295 63.100 -0.247 0.000 0.784 108 P CB 0.451 32.077 31.700 -0.123 0.000 0.923 109 H N -1.022 118.098 119.070 0.084 0.000 3.037 109 H HA 0.374 nan 4.556 nan 0.000 0.355 109 H C -2.238 173.165 175.328 0.126 0.000 1.263 109 H CA -0.690 55.416 56.048 0.096 0.000 1.129 109 H CB 4.229 34.177 29.762 0.310 0.000 1.861 109 H HN 0.562 8.899 8.280 0.094 0.000 0.546 110 V N -0.024 119.986 119.914 0.159 0.000 2.697 110 V HA 0.561 nan 4.120 nan 0.000 0.300 110 V C -2.736 173.388 176.094 0.050 0.000 1.115 110 V CA -0.714 61.687 62.300 0.168 0.000 0.912 110 V CB 2.586 34.445 31.823 0.059 0.000 1.024 110 V HN 0.546 8.682 8.190 -0.090 0.000 0.431 111 F N 7.697 127.669 119.950 0.037 0.000 2.532 111 F HA 0.826 nan 4.527 nan 0.000 0.321 111 F C -1.736 174.070 175.800 0.010 0.000 1.089 111 F CA -2.811 55.199 58.000 0.015 0.000 0.926 111 F CB 4.193 43.193 39.000 0.000 0.000 1.168 111 F HN 1.127 9.618 8.300 0.512 0.115 0.459 112 S N 1.114 116.922 115.700 0.181 0.000 2.442 112 S HA 0.703 nan 4.470 nan 0.000 0.297 112 S C -1.378 173.286 174.600 0.107 0.000 1.131 112 S CA -1.606 56.660 58.200 0.111 0.000 1.092 112 S CB 0.620 63.859 63.200 0.065 0.000 0.998 112 S HN 0.878 9.173 8.310 0.152 0.107 0.478 113 I N 6.868 127.484 120.570 0.077 0.000 2.509 113 I HA 0.702 nan 4.170 nan 0.000 0.293 113 I C -1.679 174.459 176.117 0.035 0.000 1.020 113 I CA -2.593 58.737 61.300 0.049 0.000 1.088 113 I CB 2.092 40.108 38.000 0.025 0.000 1.267 113 I HN 0.732 8.985 8.210 0.072 0.000 0.430 114 D N 4.027 124.443 120.400 0.026 0.000 2.384 114 D HA 0.503 nan 4.640 nan 0.000 0.250 114 D C 0.369 176.682 176.300 0.022 0.000 1.029 114 D CA -1.703 52.311 54.000 0.023 0.000 0.990 114 D CB 1.559 42.368 40.800 0.016 0.000 1.175 114 D HN 0.494 8.879 8.370 0.025 0.000 0.532 115 A N -1.915 120.922 122.820 0.028 0.000 2.272 115 A HA -0.194 nan 4.320 nan 0.000 0.213 115 A C 0.128 177.727 177.584 0.025 0.000 1.183 115 A CA 2.213 54.275 52.037 0.041 0.000 0.719 115 A CB -0.847 18.180 19.000 0.046 0.000 0.771 115 A HN 0.595 8.762 8.150 0.028 0.000 0.484 116 A N -5.444 117.377 122.820 0.002 0.000 2.503 116 A HA 0.257 nan 4.320 nan 0.000 0.263 116 A C 0.180 177.751 177.584 -0.023 0.000 1.258 116 A CA -0.848 51.173 52.037 -0.027 0.000 0.936 116 A CB 0.677 19.651 19.000 -0.044 0.000 1.070 116 A HN -0.491 7.833 8.150 0.005 -0.171 0.522 117 G N -1.160 107.638 108.800 -0.004 0.000 2.136 117 G HA2 -0.270 nan 3.960 nan 0.000 0.242 117 G HA3 -0.270 nan 3.960 nan 0.000 0.242 117 G C -0.358 174.540 174.900 -0.004 0.000 0.989 117 G CA -0.023 45.073 45.100 -0.006 0.000 0.682 117 G HN 0.052 8.192 8.290 0.007 0.154 0.522 118 G N -0.647 108.154 108.800 0.002 0.000 2.349 118 G HA2 0.152 nan 3.960 nan 0.000 0.281 118 G HA3 0.152 nan 3.960 nan 0.000 0.281 118 G C -2.477 172.440 174.900 0.028 0.000 1.182 118 G CA -0.531 44.575 45.100 0.010 0.000 0.899 118 G HN -0.169 8.387 8.290 0.002 -0.265 0.455 119 S N 3.793 119.519 115.700 0.043 0.000 2.532 119 S HA 0.805 nan 4.470 nan 0.000 0.299 119 S C -1.336 173.343 174.600 0.132 0.000 1.105 119 S CA -1.657 56.597 58.200 0.091 0.000 1.018 119 S CB 1.775 65.016 63.200 0.068 0.000 1.021 119 S HN 0.067 8.399 8.310 0.036 0.000 0.483 120 V N 5.901 125.913 119.914 0.163 0.000 2.891 120 V HA 0.385 nan 4.120 nan 0.000 0.304 120 V C -2.845 173.239 176.094 -0.016 0.000 1.171 120 V CA -0.720 61.633 62.300 0.089 0.000 0.943 120 V CB 4.580 36.413 31.823 0.017 0.000 1.037 120 V HN 0.821 9.114 8.190 0.172 0.000 0.427 121 E N 6.016 126.071 120.200 -0.242 0.000 2.277 121 E HA 0.448 nan 4.350 nan 0.000 0.274 121 E C -1.323 175.087 176.600 -0.316 0.000 1.022 121 E CA -0.467 55.555 56.400 -0.630 0.000 0.853 121 E CB 1.551 30.628 29.700 -1.039 0.000 1.086 121 E HN 0.300 8.575 8.360 -0.142 0.000 0.397 122 D N 3.945 124.173 120.400 -0.286 0.000 2.744 122 D HA 0.217 nan 4.640 nan 0.000 0.304 122 D C -0.227 175.971 176.300 -0.170 0.000 1.179 122 D CA -1.220 52.657 54.000 -0.205 0.000 1.024 122 D CB 2.969 43.638 40.800 -0.219 0.000 1.453 122 D HN -0.236 7.928 8.370 -0.342 0.000 0.529 123 I N -4.711 115.775 120.570 -0.140 0.000 3.728 123 I HA 0.145 nan 4.170 nan 0.000 0.307 123 I C -2.061 174.050 176.117 -0.009 0.000 1.276 123 I CA 0.633 61.916 61.300 -0.028 0.000 1.285 123 I CB 0.231 38.298 38.000 0.111 0.000 1.038 123 I HN 0.160 8.253 8.210 -0.196 0.000 0.445 124 Y N -6.062 114.106 120.300 -0.219 0.000 2.661 124 Y HA 0.406 nan 4.550 nan 0.000 0.339 124 Y C -3.001 172.788 175.900 -0.185 0.000 1.186 124 Y CA -1.730 56.204 58.100 -0.276 0.000 1.137 124 Y CB 1.892 40.042 38.460 -0.516 0.000 1.354 124 Y HN -1.016 7.023 8.280 -0.318 0.049 0.469 125 A N -0.155 122.605 122.820 -0.100 0.000 2.582 125 A HA 0.288 nan 4.320 nan 0.000 0.297 125 A C -2.865 174.622 177.584 -0.162 0.000 1.059 125 A CA 0.364 52.314 52.037 -0.145 0.000 0.705 125 A CB 3.450 22.433 19.000 -0.027 0.000 1.279 125 A HN 0.649 8.789 8.150 -0.016 0.000 0.404 126 S N -0.733 114.790 115.700 -0.294 0.000 2.664 126 S HA 0.796 nan 4.470 nan 0.000 0.304 126 S C -0.807 173.820 174.600 0.044 0.000 1.099 126 S CA -2.031 56.069 58.200 -0.167 0.000 1.003 126 S CB 1.508 64.521 63.200 -0.312 0.000 1.092 126 S HN -0.417 7.667 8.310 -0.377 0.000 0.525 127 T N 3.946 118.525 114.554 0.042 0.000 2.894 127 T HA 0.507 nan 4.350 nan 0.000 0.309 127 T C -2.028 172.705 174.700 0.056 0.000 1.208 127 T CA -0.564 61.577 62.100 0.068 0.000 1.016 127 T CB 2.223 71.126 68.868 0.058 0.000 1.192 127 T HN 0.408 8.556 8.240 0.014 0.100 0.491 128 G N 5.321 114.155 108.800 0.056 0.000 2.612 128 G HA2 -0.291 nan 3.960 nan 0.000 0.686 128 G HA3 -0.291 nan 3.960 nan 0.000 0.686 128 G C -0.463 174.465 174.900 0.046 0.000 1.274 128 G CA -0.013 45.116 45.100 0.048 0.000 0.849 128 G HN -0.291 8.212 8.290 0.058 -0.178 0.595 129 S N 3.107 118.834 115.700 0.046 0.000 2.409 129 S HA -0.343 nan 4.470 nan 0.000 0.237 129 S C 1.188 175.821 174.600 0.056 0.000 1.060 129 S CA 2.739 60.968 58.200 0.048 0.000 1.052 129 S CB -0.141 63.096 63.200 0.062 0.000 0.871 129 S HN 0.218 8.556 8.310 0.047 0.000 0.465 130 G N -2.168 106.685 108.800 0.088 0.000 3.434 130 G HA2 0.301 nan 3.960 nan 0.000 0.258 130 G HA3 0.301 nan 3.960 nan 0.000 0.258 130 G C 0.741 175.687 174.900 0.076 0.000 1.128 130 G CA -0.737 44.451 45.100 0.147 0.000 0.792 130 G HN -0.754 7.558 8.290 0.083 0.028 0.539 131 S N 3.457 119.184 115.700 0.044 0.000 2.369 131 S HA -0.249 nan 4.470 nan 0.000 0.225 131 S C -0.700 173.986 174.600 0.143 0.000 1.043 131 S CA 5.563 63.830 58.200 0.111 0.000 1.074 131 S CB -2.151 61.155 63.200 0.177 0.000 0.962 131 S HN 0.611 8.771 8.310 0.038 0.174 0.433 132 P HA -0.260 nan 4.420 nan 0.000 0.214 132 P C 1.551 178.830 177.300 -0.035 0.000 1.172 132 P CA 3.017 66.044 63.100 -0.122 0.000 0.925 132 P CB -0.245 31.184 31.700 -0.451 0.000 0.793 133 F N -5.899 114.112 119.950 0.101 0.000 2.115 133 F HA -0.379 nan 4.527 nan 0.000 0.300 133 F C 2.503 178.345 175.800 0.071 0.000 1.092 133 F CA 3.198 61.241 58.000 0.073 0.000 1.245 133 F CB -1.518 37.510 39.000 0.047 0.000 0.995 133 F HN -0.533 7.322 8.300 -0.742 0.000 0.481 134 V N -0.242 119.798 119.914 0.210 0.000 2.379 134 V HA -0.357 nan 4.120 nan 0.000 0.245 134 V C 1.173 177.308 176.094 0.070 0.000 1.044 134 V CA 3.176 65.533 62.300 0.094 0.000 1.036 134 V CB -0.715 31.115 31.823 0.011 0.000 0.664 134 V HN -0.783 7.531 8.190 0.203 -0.002 0.453 135 Y N -0.187 120.166 120.300 0.087 0.000 2.298 135 Y HA -0.417 nan 4.550 nan 0.000 0.287 135 Y C 2.293 178.260 175.900 0.112 0.000 1.164 135 Y CA 4.304 62.473 58.100 0.114 0.000 1.229 135 Y CB -0.724 37.771 38.460 0.057 0.000 0.977 135 Y HN 0.618 8.960 8.280 0.207 0.063 0.538 136 G N -1.008 107.936 108.800 0.240 0.000 2.505 136 G HA2 -0.446 nan 3.960 nan 0.000 0.214 136 G HA3 -0.446 nan 3.960 nan 0.000 0.214 136 G C 0.559 175.538 174.900 0.131 0.000 1.237 136 G CA 1.851 47.057 45.100 0.177 0.000 0.802 136 G HN 0.136 8.447 8.290 0.236 0.120 0.549 137 V N 0.914 120.891 119.914 0.105 0.000 2.469 137 V HA -0.343 nan 4.120 nan 0.000 0.251 137 V C 1.550 177.662 176.094 0.031 0.000 1.064 137 V CA 2.727 65.062 62.300 0.059 0.000 1.066 137 V CB -0.708 31.140 31.823 0.041 0.000 0.667 137 V HN -0.600 7.665 8.190 0.126 0.000 0.461 138 L N 0.451 121.681 121.223 0.012 0.000 2.005 138 L HA -0.317 nan 4.340 nan 0.000 0.207 138 L C 1.899 178.761 176.870 -0.012 0.000 1.072 138 L CA 3.341 58.122 54.840 -0.098 0.000 0.744 138 L CB -1.027 40.886 42.059 -0.244 0.000 0.895 138 L HN 0.474 8.715 8.230 0.037 0.011 0.433 139 E N -0.883 119.407 120.200 0.150 0.000 2.160 139 E HA -0.357 nan 4.350 nan 0.000 0.195 139 E C 2.127 178.803 176.600 0.128 0.000 0.991 139 E CA 2.696 59.228 56.400 0.220 0.000 0.810 139 E CB -0.487 29.357 29.700 0.239 0.000 0.742 139 E HN -0.195 8.167 8.360 0.195 0.115 0.466 140 S N -1.608 114.144 115.700 0.087 0.000 2.357 140 S HA -0.115 nan 4.470 nan 0.000 0.221 140 S C 1.538 176.156 174.600 0.029 0.000 1.031 140 S CA 2.443 60.677 58.200 0.056 0.000 0.982 140 S CB 0.586 63.816 63.200 0.051 0.000 0.853 140 S HN -0.155 8.087 8.310 0.090 0.121 0.458 141 Q N -2.638 117.172 119.800 0.016 0.000 2.189 141 Q HA 0.090 nan 4.340 nan 0.000 0.223 141 Q C -0.604 175.374 176.000 -0.038 0.000 0.828 141 Q CA -0.377 55.418 55.803 -0.013 0.000 0.967 141 Q CB 2.407 31.136 28.738 -0.014 0.000 1.139 141 Q HN -0.219 7.962 8.270 0.020 0.101 0.497 142 Y N 1.581 121.790 120.300 -0.152 0.000 2.425 142 Y HA -0.181 nan 4.550 nan 0.000 0.331 142 Y C -1.457 174.368 175.900 -0.124 0.000 1.157 142 Y CA 0.748 58.722 58.100 -0.210 0.000 1.372 142 Y CB 0.622 38.803 38.460 -0.465 0.000 1.253 142 Y HN -0.290 8.019 8.280 0.047 0.000 0.536 143 S N 7.737 122.788 115.700 -1.082 0.000 2.614 143 S HA 0.306 nan 4.470 nan 0.000 0.288 143 S C 0.280 174.327 174.600 -0.922 0.000 1.137 143 S CA -2.400 55.295 58.200 -0.841 0.000 0.992 143 S CB 1.677 64.654 63.200 -0.372 0.000 1.026 143 S HN -0.222 7.538 8.310 -0.918 0.000 0.486 144 E N 7.118 126.900 120.200 -0.698 0.000 2.331 144 E HA -0.304 nan 4.350 nan 0.000 0.199 144 E C 0.891 177.401 176.600 -0.151 0.000 1.008 144 E CA 2.237 58.478 56.400 -0.264 0.000 0.843 144 E CB -0.847 28.833 29.700 -0.033 0.000 0.761 144 E HN 0.711 8.716 8.360 -0.591 0.000 0.507 145 K N -2.119 118.177 120.400 -0.174 0.000 2.504 145 K HA -0.088 nan 4.320 nan 0.000 0.199 145 K C 0.086 176.626 176.600 -0.099 0.000 1.028 145 K CA -0.665 55.559 56.287 -0.105 0.000 1.164 145 K CB -0.641 31.804 32.500 -0.092 0.000 0.877 145 K HN -0.830 7.219 8.250 -0.234 0.060 0.508 146 M N -0.994 118.534 119.600 -0.121 0.000 2.247 146 M HA -0.058 nan 4.480 nan 0.000 0.326 146 M C 0.385 176.660 176.300 -0.042 0.000 1.134 146 M CA 0.355 55.605 55.300 -0.084 0.000 1.136 146 M CB 1.203 33.749 32.600 -0.090 0.000 1.454 146 M HN -0.634 7.454 8.290 -0.162 0.104 0.467 147 T N -2.531 112.003 114.554 -0.033 0.000 2.918 147 T HA 0.286 nan 4.350 nan 0.000 0.283 147 T C 0.946 175.637 174.700 -0.014 0.000 1.001 147 T CA -1.567 60.520 62.100 -0.022 0.000 1.041 147 T CB 1.996 70.850 68.868 -0.023 0.000 1.028 147 T HN 0.036 8.551 8.240 -0.038 -0.297 0.511 148 V N 1.436 121.343 119.914 -0.011 0.000 2.546 148 V HA -0.293 nan 4.120 nan 0.000 0.254 148 V C 0.898 176.984 176.094 -0.015 0.000 1.076 148 V CA 3.573 65.867 62.300 -0.010 0.000 1.087 148 V CB -0.266 31.549 31.823 -0.012 0.000 0.674 148 V HN 0.641 8.824 8.190 -0.012 0.000 0.470 149 D N -1.865 118.525 120.400 -0.017 0.000 2.162 149 D HA -0.167 nan 4.640 nan 0.000 0.205 149 D C 2.051 178.340 176.300 -0.019 0.000 0.964 149 D CA 3.753 57.742 54.000 -0.018 0.000 0.847 149 D CB 0.038 40.827 40.800 -0.018 0.000 0.988 149 D HN -0.538 7.787 8.370 -0.016 0.035 0.480 150 E N 0.194 120.382 120.200 -0.020 0.000 2.085 150 E HA -0.358 nan 4.350 nan 0.000 0.194 150 E C 2.348 178.938 176.600 -0.016 0.000 0.994 150 E CA 2.555 58.942 56.400 -0.022 0.000 0.801 150 E CB -0.098 29.584 29.700 -0.031 0.000 0.743 150 E HN -0.020 8.328 8.360 -0.021 0.000 0.453 151 G N -0.619 108.176 108.800 -0.008 0.000 2.480 151 G HA2 -0.355 nan 3.960 nan 0.000 0.216 151 G HA3 -0.355 nan 3.960 nan 0.000 0.216 151 G C 0.674 175.568 174.900 -0.011 0.000 1.200 151 G CA 2.067 47.170 45.100 0.005 0.000 0.782 151 G HN 0.179 8.461 8.290 -0.009 0.003 0.554 152 V N 2.170 122.073 119.914 -0.018 0.000 2.439 152 V HA -0.458 nan 4.120 nan 0.000 0.253 152 V C 1.485 177.564 176.094 -0.025 0.000 1.074 152 V CA 2.901 65.185 62.300 -0.027 0.000 1.076 152 V CB -0.478 31.326 31.823 -0.031 0.000 0.664 152 V HN -0.500 7.680 8.190 -0.017 0.000 0.461 153 D N -0.116 120.271 120.400 -0.021 0.000 2.085 153 D HA -0.247 nan 4.640 nan 0.000 0.199 153 D C 1.982 178.269 176.300 -0.020 0.000 0.981 153 D CA 3.922 57.909 54.000 -0.021 0.000 0.834 153 D CB -0.081 40.707 40.800 -0.019 0.000 0.992 153 D HN -0.666 7.598 8.370 -0.020 0.094 0.457 154 L N 0.676 121.887 121.223 -0.019 0.000 2.010 154 L HA -0.444 nan 4.340 nan 0.000 0.219 154 L C 1.904 178.758 176.870 -0.028 0.000 1.077 154 L CA 3.354 58.182 54.840 -0.020 0.000 0.773 154 L CB -0.466 41.587 42.059 -0.009 0.000 0.892 154 L HN 0.084 8.304 8.230 -0.017 0.000 0.436 155 V N -1.215 118.680 119.914 -0.032 0.000 2.287 155 V HA -0.534 nan 4.120 nan 0.000 0.248 155 V C 2.139 178.215 176.094 -0.029 0.000 1.053 155 V CA 4.751 67.028 62.300 -0.039 0.000 1.027 155 V CB -0.853 30.945 31.823 -0.041 0.000 0.646 155 V HN 0.100 8.272 8.190 -0.027 0.002 0.447 156 I N -1.528 119.026 120.570 -0.026 0.000 2.208 156 I HA -0.635 nan 4.170 nan 0.000 0.245 156 I C 2.041 178.148 176.117 -0.017 0.000 1.097 156 I CA 4.178 65.465 61.300 -0.022 0.000 1.363 156 I CB -0.574 37.413 38.000 -0.022 0.000 1.051 156 I HN -0.624 7.502 8.210 -0.026 0.068 0.413 157 R N -1.188 119.302 120.500 -0.016 0.000 2.070 157 R HA -0.393 nan 4.340 nan 0.000 0.233 157 R C 2.204 178.500 176.300 -0.006 0.000 1.137 157 R CA 3.750 59.843 56.100 -0.012 0.000 0.945 157 R CB -0.415 29.877 30.300 -0.012 0.000 0.845 157 R HN 0.146 8.405 8.270 -0.019 0.000 0.430 158 A N 0.243 123.058 122.820 -0.008 0.000 1.859 158 A HA -0.272 nan 4.320 nan 0.000 0.217 158 A C 2.139 179.732 177.584 0.015 0.000 1.198 158 A CA 3.113 55.151 52.037 0.002 0.000 0.629 158 A CB -0.833 18.154 19.000 -0.021 0.000 0.830 158 A HN 0.168 8.308 8.150 -0.017 0.000 0.446 159 I N -2.709 117.863 120.570 0.003 0.000 2.208 159 I HA -0.637 nan 4.170 nan 0.000 0.245 159 I C 2.094 178.218 176.117 0.012 0.000 1.097 159 I CA 3.966 65.274 61.300 0.012 0.000 1.363 159 I CB -0.371 37.628 38.000 -0.001 0.000 1.051 159 I HN 0.230 8.435 8.210 -0.010 0.000 0.413 160 S N 0.101 115.800 115.700 -0.001 0.000 2.359 160 S HA -0.421 nan 4.470 nan 0.000 0.224 160 S C 1.875 176.465 174.600 -0.017 0.000 1.035 160 S CA 4.151 62.345 58.200 -0.010 0.000 1.018 160 S CB -0.648 62.544 63.200 -0.014 0.000 0.876 160 S HN -0.050 8.193 8.310 -0.005 0.064 0.448 161 A N 0.525 123.338 122.820 -0.011 0.000 1.859 161 A HA -0.354 nan 4.320 nan 0.000 0.217 161 A C 1.809 179.355 177.584 -0.064 0.000 1.198 161 A CA 3.002 55.021 52.037 -0.031 0.000 0.629 161 A CB -0.926 18.080 19.000 0.009 0.000 0.830 161 A HN -0.116 8.034 8.150 -0.001 0.000 0.446 162 A N -2.290 120.548 122.820 0.029 0.000 1.908 162 A HA -0.367 nan 4.320 nan 0.000 0.218 162 A C 2.065 179.651 177.584 0.004 0.000 1.181 162 A CA 3.057 55.154 52.037 0.099 0.000 0.627 162 A CB -0.825 18.307 19.000 0.219 0.000 0.818 162 A HN -0.366 7.821 8.150 0.062 0.000 0.445 163 K N -3.959 116.440 120.400 -0.001 0.000 2.211 163 K HA -0.365 nan 4.320 nan 0.000 0.204 163 K C 1.759 178.327 176.600 -0.054 0.000 1.047 163 K CA 2.926 59.206 56.287 -0.012 0.000 0.935 163 K CB -0.362 32.133 32.500 -0.008 0.000 0.728 163 K HN -0.200 7.974 8.250 0.009 0.082 0.452 164 Q N -3.082 116.657 119.800 -0.102 0.000 2.083 164 Q HA -0.127 nan 4.340 nan 0.000 0.198 164 Q C 2.094 177.966 176.000 -0.213 0.000 0.969 164 Q CA 2.026 57.748 55.803 -0.135 0.000 0.838 164 Q CB 0.232 28.888 28.738 -0.138 0.000 0.900 164 Q HN -0.395 7.671 8.270 -0.096 0.147 0.436 165 R N -3.384 116.868 120.500 -0.413 0.000 2.359 165 R HA 0.158 nan 4.340 nan 0.000 0.231 165 R C -0.802 175.327 176.300 -0.285 0.000 0.913 165 R CA -0.924 54.804 56.100 -0.620 0.000 1.075 165 R CB 0.440 29.788 30.300 -1.587 0.000 1.087 165 R HN -0.609 7.319 8.270 -0.436 0.081 0.515 166 D N -1.336 119.026 120.400 -0.063 0.000 2.476 166 D HA 0.237 nan 4.640 nan 0.000 0.251 166 D C 0.044 176.385 176.300 0.068 0.000 1.291 166 D CA -0.989 53.085 54.000 0.123 0.000 0.939 166 D CB 1.754 42.719 40.800 0.275 0.000 1.221 166 D HN -0.429 7.826 8.370 -0.100 0.055 0.567 167 S N 5.962 121.698 115.700 0.059 0.000 2.500 167 S HA -0.204 nan 4.470 nan 0.000 0.239 167 S C 1.172 175.800 174.600 0.047 0.000 0.989 167 S CA 2.200 60.426 58.200 0.043 0.000 0.951 167 S CB -0.116 63.109 63.200 0.041 0.000 0.759 167 S HN 0.574 8.926 8.310 0.070 0.000 0.523 168 A N 1.089 123.945 122.820 0.061 0.000 2.169 168 A HA 0.052 nan 4.320 nan 0.000 0.212 168 A C -0.036 177.576 177.584 0.047 0.000 1.153 168 A CA 0.665 52.733 52.037 0.052 0.000 0.756 168 A CB 0.268 19.303 19.000 0.059 0.000 0.813 168 A HN -0.243 8.216 8.150 0.078 -0.262 0.471 169 S N -2.397 113.335 115.700 0.053 0.000 2.593 169 S HA 0.248 nan 4.470 nan 0.000 0.297 169 S C -1.460 173.157 174.600 0.029 0.000 1.112 169 S CA -0.119 58.108 58.200 0.044 0.000 1.043 169 S CB 1.927 65.163 63.200 0.060 0.000 1.054 169 S HN -0.433 7.757 8.310 0.060 0.156 0.516 170 G N -0.862 107.950 108.800 0.020 0.000 2.322 170 G HA2 -0.039 nan 3.960 nan 0.000 0.295 170 G HA3 -0.039 nan 3.960 nan 0.000 0.295 170 G C -2.414 172.491 174.900 0.008 0.000 1.369 170 G CA 0.354 45.462 45.100 0.013 0.000 0.821 170 G HN 0.288 8.929 8.290 0.020 -0.340 0.536 171 G N -3.767 105.036 108.800 0.006 0.000 2.760 171 G HA2 -0.352 nan 3.960 nan 0.000 0.246 171 G HA3 -0.352 nan 3.960 nan 0.000 0.246 171 G C -1.623 173.276 174.900 -0.003 0.000 1.359 171 G CA -0.353 44.749 45.100 0.003 0.000 0.861 171 G HN -0.149 8.144 8.290 0.006 0.000 0.541 172 M N -0.133 119.463 119.600 -0.006 0.000 2.246 172 M HA -0.068 nan 4.480 nan 0.000 0.350 172 M C -0.665 175.625 176.300 -0.017 0.000 1.406 172 M CA 0.197 55.491 55.300 -0.011 0.000 1.089 172 M CB 0.463 33.055 32.600 -0.012 0.000 1.782 172 M HN 0.205 8.493 8.290 -0.004 0.000 0.457 173 I N 6.225 126.785 120.570 -0.017 0.000 2.474 173 I HA 0.101 nan 4.170 nan 0.000 0.287 173 I C -1.269 174.830 176.117 -0.030 0.000 1.048 173 I CA -1.287 60.000 61.300 -0.022 0.000 1.383 173 I CB 1.037 39.027 38.000 -0.018 0.000 1.412 173 I HN -0.017 8.184 8.210 -0.015 0.000 0.531 174 D N 5.951 126.328 120.400 -0.038 0.000 2.819 174 D HA 0.248 nan 4.640 nan 0.000 0.232 174 D C -2.707 173.560 176.300 -0.055 0.000 1.160 174 D CA -1.351 52.621 54.000 -0.046 0.000 0.858 174 D CB 3.242 44.011 40.800 -0.051 0.000 1.610 174 D HN 0.200 8.546 8.370 -0.040 0.000 0.481 175 V N -0.277 119.601 119.914 -0.061 0.000 2.864 175 V HA 0.911 nan 4.120 nan 0.000 0.314 175 V C -2.273 173.751 176.094 -0.116 0.000 1.073 175 V CA -2.789 59.465 62.300 -0.075 0.000 0.956 175 V CB 3.668 35.452 31.823 -0.064 0.000 1.023 175 V HN 0.269 8.424 8.190 -0.059 0.000 0.435 176 A N 5.332 128.055 122.820 -0.161 0.000 2.398 176 A HA 0.885 nan 4.320 nan 0.000 0.301 176 A C -3.156 174.259 177.584 -0.280 0.000 1.041 176 A CA -1.537 50.306 52.037 -0.322 0.000 0.711 176 A CB 3.441 22.122 19.000 -0.531 0.000 1.240 176 A HN 0.799 8.874 8.150 -0.124 0.000 0.420 177 V N 3.611 123.360 119.914 -0.275 0.000 2.628 177 V HA 1.000 nan 4.120 nan 0.000 0.306 177 V C -2.552 173.446 176.094 -0.160 0.000 1.045 177 V CA -2.947 59.258 62.300 -0.159 0.000 0.905 177 V CB 3.384 35.151 31.823 -0.092 0.000 0.997 177 V HN 0.720 8.726 8.190 -0.307 0.000 0.436 178 I N 7.297 127.837 120.570 -0.051 0.000 2.466 178 I HA 0.824 nan 4.170 nan 0.000 0.289 178 I C -3.042 173.114 176.117 0.066 0.000 1.026 178 I CA -1.881 59.448 61.300 0.049 0.000 1.078 178 I CB 2.631 40.736 38.000 0.175 0.000 1.249 178 I HN 0.777 8.970 8.210 -0.028 0.000 0.429 179 T N 7.499 122.102 114.554 0.083 0.000 2.906 179 T HA 0.576 nan 4.350 nan 0.000 0.295 179 T C -0.466 174.258 174.700 0.040 0.000 1.061 179 T CA -1.842 60.282 62.100 0.040 0.000 1.000 179 T CB 2.886 71.767 68.868 0.022 0.000 1.103 179 T HN 0.291 8.502 8.240 0.116 0.098 0.486 180 R N 4.128 124.583 120.500 -0.074 0.000 2.096 180 R HA -0.258 nan 4.340 nan 0.000 0.235 180 R C 1.268 177.548 176.300 -0.032 0.000 1.127 180 R CA 2.939 58.908 56.100 -0.217 0.000 0.968 180 R CB -0.179 29.977 30.300 -0.239 0.000 0.861 180 R HN 0.650 8.877 8.270 -0.070 0.000 0.440 181 K N -0.483 119.923 120.400 0.010 0.000 1.991 181 K HA -0.273 nan 4.320 nan 0.000 0.212 181 K C 0.882 177.539 176.600 0.094 0.000 1.049 181 K CA 2.395 58.708 56.287 0.043 0.000 0.932 181 K CB -0.512 32.002 32.500 0.023 0.000 0.717 181 K HN -0.687 7.539 8.250 -0.007 0.020 0.441 182 D N -4.581 115.879 120.400 0.101 0.000 2.389 182 D HA 0.029 nan 4.640 nan 0.000 0.206 182 D C 0.355 176.756 176.300 0.168 0.000 1.055 182 D CA 0.308 54.373 54.000 0.109 0.000 0.856 182 D CB 0.989 41.827 40.800 0.064 0.000 0.957 182 D HN -0.328 8.090 8.370 0.080 0.000 0.509 183 G N -0.715 108.250 108.800 0.275 0.000 2.568 183 G HA2 -0.383 nan 3.960 nan 0.000 0.222 183 G HA3 -0.383 nan 3.960 nan 0.000 0.222 183 G C -1.794 173.271 174.900 0.274 0.000 1.321 183 G CA -0.390 44.941 45.100 0.384 0.000 0.893 183 G HN -0.050 8.293 8.290 0.246 0.095 0.569 184 Y N 2.937 123.302 120.300 0.109 0.000 2.436 184 Y HA 0.235 nan 4.550 nan 0.000 0.336 184 Y C -1.096 174.827 175.900 0.039 0.000 1.049 184 Y CA 0.781 58.923 58.100 0.070 0.000 1.294 184 Y CB 0.356 38.845 38.460 0.048 0.000 1.179 184 Y HN -0.530 7.925 8.280 0.292 0.000 0.520 185 V N 8.812 128.583 119.914 -0.238 0.000 2.577 185 V HA 0.418 nan 4.120 nan 0.000 0.303 185 V C -2.862 173.038 176.094 -0.323 0.000 1.042 185 V CA -1.782 60.421 62.300 -0.162 0.000 0.872 185 V CB 4.220 36.010 31.823 -0.054 0.000 0.998 185 V HN 0.935 8.926 8.190 -0.333 0.000 0.423 186 Q N 6.778 126.462 119.800 -0.193 0.000 2.331 186 Q HA 0.277 nan 4.340 nan 0.000 0.257 186 Q C -0.212 175.736 176.000 -0.087 0.000 0.957 186 Q CA -0.874 54.831 55.803 -0.165 0.000 0.923 186 Q CB 1.077 29.790 28.738 -0.041 0.000 1.212 186 Q HN 0.263 8.500 8.270 -0.056 0.000 0.443 187 L N 8.849 130.016 121.223 -0.093 0.000 2.543 187 L HA -0.081 nan 4.340 nan 0.000 0.285 187 L C -1.544 175.302 176.870 -0.039 0.000 1.236 187 L CA -0.140 54.664 54.840 -0.059 0.000 0.871 187 L CB -0.392 41.632 42.059 -0.058 0.000 1.121 187 L HN 0.007 8.165 8.230 -0.120 0.000 0.501 188 P HA 0.056 nan 4.420 nan 0.000 0.271 188 P C 0.580 177.869 177.300 -0.019 0.000 1.220 188 P CA -0.541 62.548 63.100 -0.018 0.000 0.768 188 P CB 0.900 32.592 31.700 -0.014 0.000 0.848 189 T N 4.683 119.227 114.554 -0.017 0.000 2.649 189 T HA -0.419 nan 4.350 nan 0.000 0.268 189 T C 1.503 176.194 174.700 -0.015 0.000 1.036 189 T CA 4.472 66.562 62.100 -0.017 0.000 1.157 189 T CB -0.543 68.317 68.868 -0.013 0.000 0.861 189 T HN 0.586 8.817 8.240 -0.014 0.000 0.445 190 D N -1.432 118.960 120.400 -0.012 0.000 2.104 190 D HA -0.337 nan 4.640 nan 0.000 0.194 190 D C 1.973 178.265 176.300 -0.013 0.000 0.994 190 D CA 3.792 57.786 54.000 -0.011 0.000 0.830 190 D CB -1.145 39.650 40.800 -0.008 0.000 0.959 190 D HN 0.479 8.843 8.370 -0.011 0.000 0.452 191 Q N 0.649 120.441 119.800 -0.014 0.000 2.135 191 Q HA -0.314 nan 4.340 nan 0.000 0.204 191 Q C 2.555 178.544 176.000 -0.018 0.000 0.981 191 Q CA 2.777 58.570 55.803 -0.016 0.000 0.856 191 Q CB -0.149 28.578 28.738 -0.018 0.000 0.902 191 Q HN -0.661 7.600 8.270 -0.014 0.000 0.425 192 I N -0.516 120.041 120.570 -0.021 0.000 2.110 192 I HA -0.587 nan 4.170 nan 0.000 0.236 192 I C 1.523 177.629 176.117 -0.018 0.000 1.068 192 I CA 4.144 65.430 61.300 -0.022 0.000 1.333 192 I CB 0.006 37.991 38.000 -0.025 0.000 1.054 192 I HN -0.585 7.602 8.210 -0.021 0.010 0.402 193 E N -0.747 119.443 120.200 -0.016 0.000 2.209 193 E HA -0.485 nan 4.350 nan 0.000 0.196 193 E C 2.433 179.026 176.600 -0.012 0.000 0.993 193 E CA 3.171 59.563 56.400 -0.013 0.000 0.819 193 E CB -0.742 28.951 29.700 -0.011 0.000 0.745 193 E HN -0.327 8.023 8.360 -0.016 0.000 0.477 194 S N 1.466 117.159 115.700 -0.013 0.000 2.343 194 S HA -0.316 nan 4.470 nan 0.000 0.219 194 S C 2.037 176.630 174.600 -0.013 0.000 1.033 194 S CA 3.504 61.697 58.200 -0.012 0.000 1.014 194 S CB -0.247 62.946 63.200 -0.011 0.000 0.915 194 S HN 0.311 8.514 8.310 -0.013 0.099 0.435 195 R N 0.752 121.244 120.500 -0.015 0.000 2.103 195 R HA -0.351 nan 4.340 nan 0.000 0.242 195 R C 2.596 178.887 176.300 -0.015 0.000 1.142 195 R CA 3.357 59.448 56.100 -0.015 0.000 0.960 195 R CB -0.214 30.075 30.300 -0.018 0.000 0.858 195 R HN -0.306 7.955 8.270 -0.016 0.000 0.439 196 I N -0.252 120.309 120.570 -0.015 0.000 2.091 196 I HA -0.600 nan 4.170 nan 0.000 0.239 196 I C 1.525 177.635 176.117 -0.012 0.000 1.061 196 I CA 4.088 65.379 61.300 -0.014 0.000 1.317 196 I CB -0.432 37.560 38.000 -0.013 0.000 1.031 196 I HN 0.290 8.414 8.210 -0.015 0.077 0.401 197 R N -1.081 119.412 120.500 -0.011 0.000 2.094 197 R HA -0.416 nan 4.340 nan 0.000 0.239 197 R C 2.664 178.958 176.300 -0.010 0.000 1.137 197 R CA 3.542 59.636 56.100 -0.010 0.000 0.943 197 R CB -0.323 29.971 30.300 -0.009 0.000 0.850 197 R HN -0.133 8.130 8.270 -0.011 0.000 0.433 198 K N 0.607 121.000 120.400 -0.011 0.000 2.063 198 K HA -0.216 nan 4.320 nan 0.000 0.208 198 K C 1.727 178.320 176.600 -0.011 0.000 1.048 198 K CA 2.753 59.033 56.287 -0.011 0.000 0.928 198 K CB -0.180 32.313 32.500 -0.011 0.000 0.713 198 K HN -0.195 8.048 8.250 -0.011 0.000 0.442 199 L N -3.419 117.797 121.223 -0.012 0.000 2.551 199 L HA -0.059 nan 4.340 nan 0.000 0.228 199 L C 0.513 177.375 176.870 -0.012 0.000 1.153 199 L CA 0.397 55.229 54.840 -0.013 0.000 0.851 199 L CB 0.128 42.178 42.059 -0.014 0.000 0.959 199 L HN 0.016 8.051 8.230 -0.013 0.188 0.451 200 G N -2.394 106.399 108.800 -0.011 0.000 2.160 200 G HA2 -0.406 nan 3.960 nan 0.000 0.251 200 G HA3 -0.406 nan 3.960 nan 0.000 0.251 200 G C -0.182 174.711 174.900 -0.012 0.000 1.008 200 G CA 0.619 45.712 45.100 -0.011 0.000 0.724 200 G HN -0.338 7.743 8.290 -0.011 0.202 0.514 201 L N -0.746 120.469 121.223 -0.013 0.000 2.682 201 L HA 0.326 nan 4.340 nan 0.000 0.209 201 L C 0.707 177.569 176.870 -0.014 0.000 1.195 201 L CA -0.446 54.386 54.840 -0.014 0.000 0.869 201 L CB 0.746 42.797 42.059 -0.014 0.000 1.599 201 L HN -0.452 7.733 8.230 -0.012 0.037 0.518 202 I N -0.964 119.597 120.570 -0.014 0.000 2.802 202 I HA 0.239 nan 4.170 nan 0.000 0.298 202 I C -1.620 174.489 176.117 -0.012 0.000 1.176 202 I CA -0.666 60.627 61.300 -0.013 0.000 1.025 202 I CB 1.721 39.712 38.000 -0.014 0.000 1.243 202 I HN -0.268 7.932 8.210 -0.016 0.000 0.424 203 L N 0.000 121.217 121.223 -0.010 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 203 L CB 0.000 42.054 42.059 -0.007 0.000 0.961 203 L HN 0.000 8.225 8.230 -0.009 0.000 0.502