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_Z 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 0.000 174.735 174.700 0.059 0.000 1.109 1 T CA 0.000 62.131 62.100 0.052 0.000 1.349 1 T CB 0.000 68.896 68.868 0.047 0.000 0.612 2 T N 8.241 122.830 114.554 0.057 0.000 2.971 2 T HA 0.712 nan 4.350 nan 0.000 0.304 2 T C -2.541 172.188 174.700 0.048 0.000 1.038 2 T CA -1.242 60.896 62.100 0.063 0.000 1.007 2 T CB 2.448 71.368 68.868 0.087 0.000 1.055 2 T HN 0.437 9.065 8.240 0.049 -0.358 0.451 3 T N 4.119 118.702 114.554 0.048 0.000 2.906 3 T HA 1.023 nan 4.350 nan 0.000 0.295 3 T C -2.684 172.033 174.700 0.028 0.000 1.061 3 T CA -2.580 59.541 62.100 0.035 0.000 1.000 3 T CB 3.529 72.422 68.868 0.042 0.000 1.103 3 T HN 0.644 8.919 8.240 0.058 0.000 0.486 4 V N 1.444 121.365 119.914 0.012 0.000 2.891 4 V HA 0.806 nan 4.120 nan 0.000 0.304 4 V C -2.556 173.532 176.094 -0.010 0.000 1.171 4 V CA -1.489 60.804 62.300 -0.011 0.000 0.943 4 V CB 4.098 35.901 31.823 -0.033 0.000 1.037 4 V HN 0.871 9.068 8.190 0.011 0.000 0.427 5 G N 6.318 115.109 108.800 -0.015 0.000 2.513 5 G HA2 1.011 nan 3.960 nan 0.000 0.317 5 G HA3 1.011 nan 3.960 nan 0.000 0.317 5 G C -3.451 171.435 174.900 -0.024 0.000 1.277 5 G CA -1.632 43.465 45.100 -0.005 0.000 0.955 5 G HN 0.461 8.734 8.290 -0.027 0.000 0.484 6 I N 2.267 122.821 120.570 -0.027 0.000 2.686 6 I HA 0.789 nan 4.170 nan 0.000 0.295 6 I C -2.476 173.630 176.117 -0.018 0.000 1.114 6 I CA -2.016 59.251 61.300 -0.055 0.000 1.038 6 I CB 3.833 41.774 38.000 -0.098 0.000 1.238 6 I HN 0.892 9.093 8.210 -0.016 0.000 0.420 7 T N 9.077 123.625 114.554 -0.011 0.000 2.829 7 T HA 0.891 nan 4.350 nan 0.000 0.282 7 T C -1.801 172.972 174.700 0.122 0.000 0.990 7 T CA -0.254 61.866 62.100 0.034 0.000 1.028 7 T CB 0.577 69.455 68.868 0.016 0.000 0.951 7 T HN 0.511 8.718 8.240 -0.056 0.000 0.460 8 L N 1.346 122.615 121.223 0.077 0.000 2.565 8 L HA 0.703 nan 4.340 nan 0.000 0.261 8 L C -0.553 176.327 176.870 0.017 0.000 0.932 8 L CA -0.618 54.269 54.840 0.078 0.000 0.878 8 L CB 1.698 43.811 42.059 0.090 0.000 1.333 8 L HN 0.071 8.321 8.230 0.033 0.000 0.409 9 K N 3.438 123.840 120.400 0.003 0.000 6.244 9 K HA -0.465 nan 4.320 nan 0.000 0.320 9 K C -0.542 176.041 176.600 -0.028 0.000 0.632 9 K CA 2.362 58.639 56.287 -0.017 0.000 1.101 9 K CB -0.440 32.047 32.500 -0.022 0.000 0.782 9 K HN 0.828 9.086 8.250 0.012 0.000 0.907 10 D N 0.044 120.426 120.400 -0.030 0.000 2.945 10 D HA 0.244 nan 4.640 nan 0.000 0.366 10 D C -2.568 173.709 176.300 -0.038 0.000 1.352 10 D CA -0.149 53.827 54.000 -0.041 0.000 0.810 10 D CB 0.605 41.381 40.800 -0.040 0.000 1.170 10 D HN -0.092 8.264 8.370 -0.024 0.000 0.461 11 A N -2.398 120.404 122.820 -0.031 0.000 2.566 11 A HA 0.764 nan 4.320 nan 0.000 0.290 11 A C -3.315 174.261 177.584 -0.013 0.000 1.071 11 A CA -0.121 51.903 52.037 -0.022 0.000 0.658 11 A CB 3.395 22.383 19.000 -0.020 0.000 1.285 11 A HN 0.014 8.148 8.150 -0.027 0.000 0.427 12 V N -0.876 119.034 119.914 -0.006 0.000 2.760 12 V HA 0.918 nan 4.120 nan 0.000 0.309 12 V C -2.502 173.585 176.094 -0.012 0.000 1.077 12 V CA -1.867 60.435 62.300 0.003 0.000 0.910 12 V CB 3.393 35.232 31.823 0.028 0.000 1.008 12 V HN 0.314 8.500 8.190 -0.007 0.000 0.424 13 I N 8.136 128.697 120.570 -0.014 0.000 2.530 13 I HA 0.867 nan 4.170 nan 0.000 0.297 13 I C -1.574 174.528 176.117 -0.025 0.000 1.011 13 I CA -1.160 60.119 61.300 -0.035 0.000 1.107 13 I CB 3.180 41.160 38.000 -0.033 0.000 1.285 13 I HN 0.561 8.768 8.210 -0.005 0.000 0.436 14 M N 3.893 123.472 119.600 -0.036 0.000 2.446 14 M HA 0.866 nan 4.480 nan 0.000 0.294 14 M C -2.457 173.827 176.300 -0.026 0.000 1.158 14 M CA -0.891 54.402 55.300 -0.012 0.000 0.899 14 M CB 4.647 37.264 32.600 0.028 0.000 1.687 14 M HN 0.722 8.971 8.290 -0.068 0.000 0.455 15 A N 0.429 123.239 122.820 -0.016 0.000 2.606 15 A HA 0.947 nan 4.320 nan 0.000 0.293 15 A C -2.703 174.875 177.584 -0.011 0.000 1.082 15 A CA -0.524 51.500 52.037 -0.022 0.000 0.685 15 A CB 3.771 22.756 19.000 -0.025 0.000 1.284 15 A HN 0.794 8.940 8.150 -0.008 0.000 0.408 16 T N -4.082 110.462 114.554 -0.017 0.000 2.792 16 T HA 0.803 nan 4.350 nan 0.000 0.303 16 T C -1.551 173.143 174.700 -0.010 0.000 1.310 16 T CA -1.386 60.709 62.100 -0.008 0.000 1.007 16 T CB 3.276 72.134 68.868 -0.018 0.000 1.335 16 T HN 0.520 8.744 8.240 -0.026 0.000 0.504 17 E N 1.211 121.412 120.200 0.003 0.000 3.262 17 E HA 0.773 nan 4.350 nan 0.000 0.257 17 E C -0.298 176.301 176.600 -0.002 0.000 1.195 17 E CA -1.701 54.701 56.400 0.003 0.000 1.160 17 E CB 1.835 31.546 29.700 0.018 0.000 1.416 17 E HN -0.167 8.200 8.360 0.013 0.000 0.630 18 R N -5.603 114.900 120.500 0.005 0.000 2.522 18 R HA 0.248 nan 4.340 nan 0.000 0.418 18 R C -0.845 175.466 176.300 0.019 0.000 0.973 18 R CA -0.871 55.231 56.100 0.004 0.000 1.096 18 R CB 0.848 31.140 30.300 -0.014 0.000 1.449 18 R HN 0.191 8.467 8.270 0.010 0.000 0.622 19 R N 2.150 122.666 120.500 0.027 0.000 2.265 19 R HA 0.601 nan 4.340 nan 0.000 0.319 19 R C -1.986 174.336 176.300 0.037 0.000 1.006 19 R CA -0.399 55.721 56.100 0.033 0.000 0.880 19 R CB 2.266 32.584 30.300 0.030 0.000 1.077 19 R HN 0.062 8.688 8.270 0.026 -0.340 0.454 20 V N 6.502 126.444 119.914 0.047 0.000 2.357 20 V HA 0.597 nan 4.120 nan 0.000 0.284 20 V C -2.905 173.190 176.094 0.002 0.000 1.018 20 V CA -1.904 60.425 62.300 0.049 0.000 0.841 20 V CB 2.408 34.287 31.823 0.092 0.000 0.991 20 V HN 0.738 8.964 8.190 0.059 0.000 0.437 21 T N 8.214 122.761 114.554 -0.013 0.000 2.930 21 T HA 0.662 nan 4.350 nan 0.000 0.290 21 T C -1.465 173.202 174.700 -0.055 0.000 1.052 21 T CA -1.862 60.204 62.100 -0.058 0.000 1.017 21 T CB 1.914 70.778 68.868 -0.007 0.000 1.137 21 T HN 0.251 8.496 8.240 0.009 0.000 0.511 22 M N 5.938 125.487 119.600 -0.085 0.000 2.065 22 M HA 0.282 nan 4.480 nan 0.000 0.308 22 M C -0.857 175.472 176.300 0.048 0.000 0.939 22 M CA -0.578 54.702 55.300 -0.033 0.000 0.890 22 M CB -0.227 32.322 32.600 -0.086 0.000 1.383 22 M HN 0.520 8.621 8.290 -0.126 0.112 0.381 23 E N 2.738 122.966 120.200 0.047 0.000 3.056 23 E HA -0.572 nan 4.350 nan 0.000 0.385 23 E C 0.031 176.677 176.600 0.077 0.000 1.474 23 E CA 2.562 59.000 56.400 0.062 0.000 1.245 23 E CB -1.666 28.077 29.700 0.072 0.000 1.631 23 E HN 0.821 9.200 8.360 0.032 0.000 0.513 24 N N 0.975 119.737 118.700 0.104 0.000 2.282 24 N HA -0.010 nan 4.740 nan 0.000 0.185 24 N C -0.098 175.522 175.510 0.183 0.000 1.099 24 N CA 0.535 53.649 53.050 0.107 0.000 0.878 24 N CB 0.644 39.177 38.487 0.077 0.000 0.993 24 N HN 0.099 8.548 8.380 0.114 0.000 0.481 25 F N 4.262 124.209 119.950 -0.006 0.000 2.464 25 F HA 0.087 nan 4.527 nan 0.000 0.353 25 F C -1.760 174.023 175.800 -0.028 0.000 1.191 25 F CA -2.901 55.088 58.000 -0.019 0.000 1.147 25 F CB -0.850 38.135 39.000 -0.024 0.000 1.294 25 F HN -0.459 7.965 8.300 0.273 0.040 0.583 26 I N 8.154 128.854 120.570 0.217 0.000 2.389 26 I HA -0.034 nan 4.170 nan 0.000 0.295 26 I C -1.503 174.483 176.117 -0.217 0.000 1.117 26 I CA -0.026 61.265 61.300 -0.016 0.000 1.317 26 I CB -0.319 37.711 38.000 0.050 0.000 1.431 26 I HN -0.051 8.372 8.210 0.354 0.000 0.521 27 M N 7.792 127.050 119.600 -0.569 0.000 2.466 27 M HA -0.033 nan 4.480 nan 0.000 0.265 27 M C -0.303 175.570 176.300 -0.712 0.000 1.122 27 M CA 1.138 55.926 55.300 -0.854 0.000 1.157 27 M CB 1.293 33.174 32.600 -1.200 0.000 1.352 27 M HN -0.097 7.905 8.290 -0.480 0.000 0.464 28 H N -1.257 117.729 119.070 -0.140 0.000 2.860 28 H HA 0.380 nan 4.556 nan 0.000 0.312 28 H C -0.794 174.511 175.328 -0.038 0.000 0.995 28 H CA -1.003 55.002 56.048 -0.071 0.000 1.311 28 H CB 0.948 30.673 29.762 -0.062 0.000 1.478 28 H HN 0.047 8.207 8.280 -0.201 0.000 0.508 29 K N 4.478 124.928 120.400 0.084 0.000 2.217 29 K HA -0.152 nan 4.320 nan 0.000 0.202 29 K C -0.309 176.320 176.600 0.048 0.000 1.051 29 K CA 2.800 59.118 56.287 0.052 0.000 0.952 29 K CB 0.418 32.943 32.500 0.041 0.000 0.736 29 K HN 0.488 8.790 8.250 0.087 0.000 0.453 30 N N -2.629 116.105 118.700 0.055 0.000 2.804 30 N HA 0.165 nan 4.740 nan 0.000 0.251 30 N C -0.934 174.583 175.510 0.012 0.000 1.250 30 N CA -0.248 52.818 53.050 0.026 0.000 0.820 30 N CB 0.871 39.368 38.487 0.016 0.000 1.156 30 N HN -0.636 7.772 8.380 0.080 0.020 0.512 31 G N 1.223 110.031 108.800 0.014 0.000 2.537 31 G HA2 0.148 nan 3.960 nan 0.000 0.297 31 G HA3 0.148 nan 3.960 nan 0.000 0.297 31 G C -2.077 172.811 174.900 -0.020 0.000 1.310 31 G CA -0.779 44.322 45.100 0.001 0.000 1.027 31 G HN 0.402 8.600 8.290 0.022 0.105 0.505 32 K N -0.893 119.495 120.400 -0.019 0.000 2.426 32 K HA 0.177 nan 4.320 nan 0.000 0.254 32 K C -0.853 175.628 176.600 -0.199 0.000 0.936 32 K CA -0.773 55.427 56.287 -0.145 0.000 0.801 32 K CB 1.300 33.694 32.500 -0.176 0.000 1.139 32 K HN -0.112 8.159 8.250 0.035 0.000 0.424 33 K N 3.526 123.758 120.400 -0.279 0.000 2.438 33 K HA 0.094 nan 4.320 nan 0.000 0.206 33 K C -1.986 174.447 176.600 -0.279 0.000 1.081 33 K CA 0.026 56.220 56.287 -0.155 0.000 1.053 33 K CB 1.256 33.742 32.500 -0.023 0.000 0.908 33 K HN 0.595 8.688 8.250 -0.262 0.000 0.556 34 L N -0.835 120.035 121.223 -0.588 0.000 2.333 34 L HA 0.505 nan 4.340 nan 0.000 0.280 34 L C -1.600 174.859 176.870 -0.685 0.000 1.004 34 L CA -0.476 54.138 54.840 -0.377 0.000 0.820 34 L CB 2.035 44.002 42.059 -0.153 0.000 1.247 34 L HN -0.715 7.096 8.230 -0.698 0.000 0.416 35 F N 5.186 125.167 119.950 0.052 0.000 2.556 35 F HA 0.346 nan 4.527 nan 0.000 0.314 35 F C -1.578 174.153 175.800 -0.116 0.000 1.106 35 F CA -1.210 56.777 58.000 -0.022 0.000 0.911 35 F CB 4.099 43.072 39.000 -0.045 0.000 1.190 35 F HN 0.718 9.104 8.300 0.145 0.000 0.448 36 Q N 3.228 122.926 119.800 -0.171 0.000 2.288 36 Q HA 0.311 nan 4.340 nan 0.000 0.254 36 Q C -1.115 174.754 176.000 -0.219 0.000 0.932 36 Q CA 0.451 55.887 55.803 -0.611 0.000 0.902 36 Q CB 0.782 28.889 28.738 -1.052 0.000 1.203 36 Q HN 0.297 8.510 8.270 -0.096 0.000 0.415 37 I N 5.762 126.236 120.570 -0.161 0.000 4.288 37 I HA 0.124 nan 4.170 nan 0.000 0.331 37 I C -1.653 174.412 176.117 -0.087 0.000 1.322 37 I CA -0.122 61.128 61.300 -0.084 0.000 1.149 37 I CB 1.477 39.456 38.000 -0.034 0.000 1.112 37 I HN 0.922 8.918 8.210 -0.180 0.106 0.403 38 D N -2.831 117.505 120.400 -0.107 0.000 2.728 38 D HA 0.120 nan 4.640 nan 0.000 0.249 38 D C 0.062 176.295 176.300 -0.112 0.000 1.225 38 D CA -0.332 53.617 54.000 -0.085 0.000 0.748 38 D CB 2.546 43.322 40.800 -0.039 0.000 1.326 38 D HN -0.761 7.522 8.370 -0.145 0.000 0.426 39 T N -1.145 113.310 114.554 -0.165 0.000 2.653 39 T HA -0.318 nan 4.350 nan 0.000 0.267 39 T C 0.554 175.053 174.700 -0.337 0.000 1.037 39 T CA 2.947 64.847 62.100 -0.334 0.000 1.159 39 T CB -0.067 68.468 68.868 -0.556 0.000 0.859 39 T HN 0.303 8.458 8.240 -0.141 0.000 0.449 40 Y N -2.000 118.343 120.300 0.072 0.000 2.669 40 Y HA 0.349 nan 4.550 nan 0.000 0.302 40 Y C -2.020 173.952 175.900 0.120 0.000 1.000 40 Y CA -2.985 55.179 58.100 0.106 0.000 1.222 40 Y CB -1.110 37.401 38.460 0.084 0.000 1.209 40 Y HN -0.442 7.823 8.280 -0.007 0.011 0.571 41 T N -0.164 114.525 114.554 0.225 0.000 3.047 41 T HA 0.563 nan 4.350 nan 0.000 0.340 41 T C -2.301 172.488 174.700 0.147 0.000 1.421 41 T CA -0.783 61.434 62.100 0.194 0.000 1.090 41 T CB 2.871 71.817 68.868 0.130 0.000 1.292 41 T HN 0.197 8.437 8.240 0.140 0.084 0.480 42 G N 3.415 112.346 108.800 0.218 0.000 2.730 42 G HA2 1.075 nan 3.960 nan 0.000 0.289 42 G HA3 1.075 nan 3.960 nan 0.000 0.289 42 G C -3.471 171.531 174.900 0.171 0.000 1.341 42 G CA -1.511 43.716 45.100 0.212 0.000 0.932 42 G HN 0.473 8.898 8.290 0.225 0.000 0.481 43 M N -1.132 118.574 119.600 0.176 0.000 2.421 43 M HA 0.657 nan 4.480 nan 0.000 0.287 43 M C -2.608 173.808 176.300 0.194 0.000 1.183 43 M CA -0.528 54.866 55.300 0.157 0.000 0.916 43 M CB 4.602 37.271 32.600 0.115 0.000 1.701 43 M HN 0.766 9.176 8.290 0.199 0.000 0.470 44 T N 2.199 116.842 114.554 0.147 0.000 2.779 44 T HA 0.736 nan 4.350 nan 0.000 0.280 44 T C -1.403 173.377 174.700 0.134 0.000 0.987 44 T CA -2.112 60.067 62.100 0.132 0.000 0.966 44 T CB 1.057 69.974 68.868 0.082 0.000 0.933 44 T HN 0.974 9.177 8.240 0.123 0.110 0.442 45 I N 7.096 127.772 120.570 0.177 0.000 2.499 45 I HA 0.333 nan 4.170 nan 0.000 0.296 45 I C -1.791 174.387 176.117 0.101 0.000 0.992 45 I CA -0.701 60.687 61.300 0.146 0.000 1.297 45 I CB 1.972 40.109 38.000 0.228 0.000 1.410 45 I HN 0.130 8.467 8.210 0.212 0.000 0.507 46 A N 5.300 128.164 122.820 0.073 0.000 2.500 46 A HA 0.241 nan 4.320 nan 0.000 0.288 46 A C -2.077 175.537 177.584 0.049 0.000 1.045 46 A CA 0.050 52.123 52.037 0.060 0.000 0.830 46 A CB 2.047 21.081 19.000 0.056 0.000 1.337 46 A HN -0.034 8.154 8.150 0.063 0.000 0.400 47 G N 1.261 110.089 108.800 0.046 0.000 2.366 47 G HA2 -0.019 nan 3.960 nan 0.000 0.190 47 G HA3 -0.019 nan 3.960 nan 0.000 0.190 47 G C -2.298 172.625 174.900 0.040 0.000 1.299 47 G CA 0.411 45.535 45.100 0.041 0.000 1.056 47 G HN -0.292 8.027 8.290 0.048 0.000 0.468 48 L N 3.709 124.956 121.223 0.040 0.000 2.385 48 L HA 0.347 nan 4.340 nan 0.000 0.281 48 L C 1.362 178.251 176.870 0.032 0.000 1.106 48 L CA -1.092 53.769 54.840 0.035 0.000 0.856 48 L CB 0.366 42.446 42.059 0.035 0.000 1.186 48 L HN -0.134 8.122 8.230 0.044 0.000 0.453 49 V N 6.064 125.995 119.914 0.028 0.000 2.242 49 V HA -0.546 nan 4.120 nan 0.000 0.257 49 V C 1.735 177.830 176.094 0.002 0.000 1.073 49 V CA 3.379 65.691 62.300 0.021 0.000 1.058 49 V CB -2.128 29.707 31.823 0.020 0.000 0.664 49 V HN 0.449 8.658 8.190 0.031 0.000 0.451 50 G N -1.307 107.495 108.800 0.002 0.000 2.529 50 G HA2 -0.374 nan 3.960 nan 0.000 0.219 50 G HA3 -0.374 nan 3.960 nan 0.000 0.219 50 G C 1.332 176.230 174.900 -0.004 0.000 1.177 50 G CA 2.579 47.674 45.100 -0.008 0.000 0.773 50 G HN 0.425 8.720 8.290 0.009 0.000 0.573 51 D N 2.526 122.951 120.400 0.042 0.000 2.097 51 D HA -0.276 nan 4.640 nan 0.000 0.195 51 D C 2.306 178.611 176.300 0.007 0.000 0.989 51 D CA 2.752 56.826 54.000 0.123 0.000 0.827 51 D CB -0.510 40.412 40.800 0.203 0.000 0.966 51 D HN -0.617 7.779 8.370 0.042 0.000 0.456 52 A N -0.170 122.640 122.820 -0.017 0.000 1.859 52 A HA -0.413 nan 4.320 nan 0.000 0.217 52 A C 2.178 179.670 177.584 -0.155 0.000 1.198 52 A CA 3.168 55.166 52.037 -0.065 0.000 0.629 52 A CB -0.764 18.230 19.000 -0.009 0.000 0.830 52 A HN -0.341 7.817 8.150 0.013 0.000 0.446 53 Q N -1.909 117.802 119.800 -0.147 0.000 2.014 53 Q HA -0.452 nan 4.340 nan 0.000 0.207 53 Q C 2.334 178.164 176.000 -0.284 0.000 0.993 53 Q CA 3.418 59.086 55.803 -0.226 0.000 0.850 53 Q CB -0.100 28.545 28.738 -0.155 0.000 0.916 53 Q HN -0.096 8.122 8.270 -0.088 0.000 0.417 54 V N 0.522 120.274 119.914 -0.270 0.000 2.392 54 V HA -0.346 nan 4.120 nan 0.000 0.249 54 V C 1.586 177.313 176.094 -0.612 0.000 1.059 54 V CA 3.616 65.652 62.300 -0.440 0.000 1.051 54 V CB -0.544 31.044 31.823 -0.392 0.000 0.658 54 V HN -0.536 7.541 8.190 -0.188 0.000 0.455 55 L N -0.849 120.102 121.223 -0.453 0.000 2.093 55 L HA -0.230 nan 4.340 nan 0.000 0.208 55 L C 1.909 178.608 176.870 -0.285 0.000 1.085 55 L CA 2.979 57.570 54.840 -0.415 0.000 0.755 55 L CB -0.714 41.113 42.059 -0.388 0.000 0.904 55 L HN -0.312 7.627 8.230 -0.343 0.084 0.435 56 V N -0.023 119.706 119.914 -0.308 0.000 2.358 56 V HA -0.516 nan 4.120 nan 0.000 0.246 56 V C 1.794 177.744 176.094 -0.241 0.000 1.047 56 V CA 3.978 66.091 62.300 -0.311 0.000 1.035 56 V CB -0.515 30.967 31.823 -0.569 0.000 0.658 56 V HN 0.250 8.156 8.190 -0.328 0.087 0.452 57 R N -0.561 119.792 120.500 -0.245 0.000 2.081 57 R HA -0.387 nan 4.340 nan 0.000 0.235 57 R C 2.295 178.610 176.300 0.025 0.000 1.131 57 R CA 3.968 59.989 56.100 -0.131 0.000 0.960 57 R CB -0.281 29.937 30.300 -0.137 0.000 0.856 57 R HN -0.286 7.796 8.270 -0.314 0.000 0.436 58 Y N -0.499 119.730 120.300 -0.119 0.000 2.049 58 Y HA -0.328 nan 4.550 nan 0.000 0.277 58 Y C 2.444 178.284 175.900 -0.101 0.000 1.143 58 Y CA 1.246 59.286 58.100 -0.100 0.000 1.115 58 Y CB -0.766 37.626 38.460 -0.114 0.000 0.975 58 Y HN -0.212 7.985 8.280 -0.138 0.000 0.487 59 M N -1.208 118.428 119.600 0.059 0.000 2.089 59 M HA -0.527 nan 4.480 nan 0.000 0.257 59 M C 1.955 178.234 176.300 -0.035 0.000 1.071 59 M CA 2.541 57.828 55.300 -0.023 0.000 1.096 59 M CB -0.509 32.053 32.600 -0.063 0.000 1.330 59 M HN -0.277 8.037 8.290 0.041 0.000 0.403 60 K N -1.294 119.080 120.400 -0.044 0.000 1.987 60 K HA -0.471 nan 4.320 nan 0.000 0.216 60 K C 1.917 178.502 176.600 -0.025 0.000 1.051 60 K CA 3.637 59.895 56.287 -0.048 0.000 0.942 60 K CB -0.019 32.442 32.500 -0.065 0.000 0.722 60 K HN -0.104 8.112 8.250 -0.058 0.000 0.444 61 A N -2.331 120.486 122.820 -0.005 0.000 1.908 61 A HA -0.274 nan 4.320 nan 0.000 0.218 61 A C 2.160 179.745 177.584 0.001 0.000 1.181 61 A CA 3.171 55.210 52.037 0.003 0.000 0.627 61 A CB -0.893 18.119 19.000 0.019 0.000 0.818 61 A HN -0.181 7.973 8.150 0.007 0.000 0.445 62 E N -0.943 119.254 120.200 -0.005 0.000 2.118 62 E HA -0.294 nan 4.350 nan 0.000 0.195 62 E C 2.301 178.906 176.600 0.008 0.000 0.992 62 E CA 2.568 58.963 56.400 -0.009 0.000 0.804 62 E CB -0.231 29.449 29.700 -0.033 0.000 0.741 62 E HN 0.029 8.390 8.360 0.001 0.000 0.458 63 L N -0.989 120.222 121.223 -0.021 0.000 2.005 63 L HA -0.322 nan 4.340 nan 0.000 0.207 63 L C 1.905 178.796 176.870 0.036 0.000 1.072 63 L CA 3.309 58.131 54.840 -0.030 0.000 0.744 63 L CB -0.437 41.586 42.059 -0.060 0.000 0.895 63 L HN 0.072 8.205 8.230 -0.031 0.079 0.433 64 E N -0.202 120.009 120.200 0.018 0.000 2.097 64 E HA -0.424 nan 4.350 nan 0.000 0.196 64 E C 2.603 179.233 176.600 0.050 0.000 1.000 64 E CA 3.340 59.755 56.400 0.025 0.000 0.804 64 E CB 0.022 29.724 29.700 0.003 0.000 0.740 64 E HN -0.439 7.920 8.360 -0.002 0.000 0.454 65 L N -0.905 120.349 121.223 0.052 0.000 2.046 65 L HA -0.371 nan 4.340 nan 0.000 0.208 65 L C 1.337 178.259 176.870 0.087 0.000 1.077 65 L CA 3.277 58.147 54.840 0.050 0.000 0.747 65 L CB -0.260 41.820 42.059 0.035 0.000 0.896 65 L HN -0.075 8.178 8.230 0.039 0.000 0.432 66 Y N -0.993 119.294 120.300 -0.022 0.000 2.145 66 Y HA -0.533 nan 4.550 nan 0.000 0.286 66 Y C 1.430 177.323 175.900 -0.012 0.000 1.145 66 Y CA 3.705 61.794 58.100 -0.018 0.000 1.148 66 Y CB -0.162 38.286 38.460 -0.020 0.000 0.981 66 Y HN -0.552 7.859 8.280 0.218 0.000 0.507 67 R N -0.792 119.874 120.500 0.276 0.000 2.097 67 R HA -0.503 nan 4.340 nan 0.000 0.236 67 R C 2.201 178.528 176.300 0.044 0.000 1.135 67 R CA 3.914 60.113 56.100 0.164 0.000 0.934 67 R CB -0.241 30.125 30.300 0.109 0.000 0.846 67 R HN -0.302 8.134 8.270 0.277 0.000 0.431 68 L N -1.730 119.509 121.223 0.027 0.000 2.013 68 L HA -0.320 nan 4.340 nan 0.000 0.212 68 L C 2.648 179.498 176.870 -0.034 0.000 1.073 68 L CA 3.007 57.845 54.840 -0.003 0.000 0.753 68 L CB -0.645 41.414 42.059 -0.001 0.000 0.890 68 L HN -0.500 7.758 8.230 0.046 0.000 0.432 69 Q N -2.265 117.499 119.800 -0.061 0.000 2.123 69 Q HA -0.243 nan 4.340 nan 0.000 0.199 69 Q C 1.864 177.777 176.000 -0.143 0.000 0.966 69 Q CA 2.294 58.039 55.803 -0.098 0.000 0.845 69 Q CB 0.350 29.020 28.738 -0.114 0.000 0.907 69 Q HN -0.415 7.828 8.270 -0.045 0.000 0.439 70 R N -3.372 116.995 120.500 -0.222 0.000 2.317 70 R HA -0.001 nan 4.340 nan 0.000 0.208 70 R C 0.054 176.289 176.300 -0.109 0.000 0.914 70 R CA -0.123 55.830 56.100 -0.245 0.000 1.060 70 R CB 0.587 30.567 30.300 -0.533 0.000 1.015 70 R HN -0.028 7.994 8.270 -0.238 0.105 0.498 71 R N -3.393 117.073 120.500 -0.057 0.000 3.946 71 R HA -0.379 nan 4.340 nan 0.000 0.329 71 R C -1.746 174.567 176.300 0.021 0.000 1.209 71 R CA 1.038 57.130 56.100 -0.012 0.000 0.909 71 R CB -1.612 28.679 30.300 -0.015 0.000 1.355 71 R HN -0.173 8.012 8.270 -0.063 0.048 0.539 72 V N -3.387 116.555 119.914 0.046 0.000 3.120 72 V HA 0.184 nan 4.120 nan 0.000 0.303 72 V C -2.161 174.044 176.094 0.185 0.000 1.238 72 V CA -2.044 60.317 62.300 0.101 0.000 1.008 72 V CB 3.651 35.529 31.823 0.091 0.000 1.064 72 V HN -0.489 7.664 8.190 0.029 0.054 0.434 73 N N 3.625 122.433 118.700 0.180 0.000 2.530 73 N HA 0.095 nan 4.740 nan 0.000 0.273 73 N C -0.896 174.724 175.510 0.183 0.000 1.173 73 N CA 0.274 53.434 53.050 0.184 0.000 0.967 73 N CB 0.593 39.183 38.487 0.171 0.000 1.109 73 N HN 0.025 8.501 8.380 0.159 0.000 0.453 74 M N 3.029 122.651 119.600 0.037 0.000 2.217 74 M HA 0.179 nan 4.480 nan 0.000 0.352 74 M C -1.851 174.394 176.300 -0.092 0.000 1.376 74 M CA -1.426 53.736 55.300 -0.229 0.000 1.107 74 M CB 0.522 32.643 32.600 -0.797 0.000 1.723 74 M HN 0.350 8.641 8.290 0.002 0.000 0.461 75 P HA -0.003 nan 4.420 nan 0.000 0.268 75 P C -0.083 177.182 177.300 -0.059 0.000 1.208 75 P CA -0.392 62.707 63.100 -0.002 0.000 0.777 75 P CB 0.649 32.349 31.700 0.001 0.000 0.875 76 I N 2.011 122.580 120.570 -0.002 0.000 2.142 76 I HA -0.475 nan 4.170 nan 0.000 0.240 76 I C 1.782 177.728 176.117 -0.285 0.000 1.078 76 I CA 2.976 64.254 61.300 -0.037 0.000 1.343 76 I CB -0.768 37.344 38.000 0.186 0.000 1.046 76 I HN -0.092 8.400 8.210 0.083 -0.232 0.405 77 E N 0.557 120.551 120.200 -0.343 0.000 2.209 77 E HA -0.466 nan 4.350 nan 0.000 0.196 77 E C 1.499 177.865 176.600 -0.390 0.000 0.993 77 E CA 3.509 59.589 56.400 -0.534 0.000 0.819 77 E CB -0.593 28.958 29.700 -0.248 0.000 0.745 77 E HN 0.173 8.388 8.360 -0.241 0.000 0.477 78 A N -0.897 121.772 122.820 -0.251 0.000 1.855 78 A HA -0.187 nan 4.320 nan 0.000 0.215 78 A C 1.664 179.101 177.584 -0.246 0.000 1.191 78 A CA 3.025 54.938 52.037 -0.207 0.000 0.613 78 A CB -0.904 17.992 19.000 -0.173 0.000 0.829 78 A HN -0.162 7.748 8.150 -0.205 0.117 0.442 79 V N -1.088 118.670 119.914 -0.259 0.000 2.469 79 V HA -0.445 nan 4.120 nan 0.000 0.251 79 V C 1.437 177.388 176.094 -0.238 0.000 1.064 79 V CA 2.827 64.988 62.300 -0.231 0.000 1.066 79 V CB -1.002 30.710 31.823 -0.184 0.000 0.667 79 V HN -0.275 7.767 8.190 -0.246 0.000 0.461 80 A N -1.496 121.112 122.820 -0.354 0.000 1.841 80 A HA -0.326 nan 4.320 nan 0.000 0.214 80 A C 1.791 179.206 177.584 -0.280 0.000 1.195 80 A CA 3.857 55.652 52.037 -0.404 0.000 0.611 80 A CB -0.799 17.669 19.000 -0.886 0.000 0.835 80 A HN 0.283 8.172 8.150 -0.425 0.005 0.443 81 T N 3.306 117.692 114.554 -0.281 0.000 2.635 81 T HA -0.384 nan 4.350 nan 0.000 0.267 81 T C 1.692 176.314 174.700 -0.130 0.000 1.040 81 T CA 4.711 66.706 62.100 -0.175 0.000 1.156 81 T CB -0.543 68.236 68.868 -0.147 0.000 0.863 81 T HN -0.060 7.860 8.240 -0.349 0.111 0.430 82 L N 1.243 122.385 121.223 -0.135 0.000 1.978 82 L HA -0.390 nan 4.340 nan 0.000 0.218 82 L C 1.241 178.056 176.870 -0.091 0.000 1.075 82 L CA 3.474 58.252 54.840 -0.104 0.000 0.767 82 L CB -0.430 41.557 42.059 -0.120 0.000 0.890 82 L HN 0.239 8.371 8.230 -0.162 0.000 0.434 83 L N -2.563 118.596 121.223 -0.107 0.000 1.990 83 L HA -0.491 nan 4.340 nan 0.000 0.213 83 L C 2.069 178.896 176.870 -0.072 0.000 1.072 83 L CA 2.758 57.543 54.840 -0.091 0.000 0.755 83 L CB -1.570 40.430 42.059 -0.098 0.000 0.889 83 L HN -0.257 7.895 8.230 -0.131 0.000 0.432 84 S N -1.181 114.472 115.700 -0.078 0.000 2.368 84 S HA -0.534 nan 4.470 nan 0.000 0.226 84 S C 2.063 176.639 174.600 -0.040 0.000 1.044 84 S CA 4.012 62.179 58.200 -0.056 0.000 1.062 84 S CB -0.264 62.898 63.200 -0.064 0.000 0.931 84 S HN 0.421 8.499 8.310 -0.103 0.170 0.440 85 N N 1.406 120.080 118.700 -0.044 0.000 2.069 85 N HA -0.401 nan 4.740 nan 0.000 0.191 85 N C 2.404 177.906 175.510 -0.013 0.000 1.031 85 N CA 3.597 56.630 53.050 -0.030 0.000 0.852 85 N CB -0.012 38.456 38.487 -0.032 0.000 1.018 85 N HN -0.026 8.319 8.380 -0.058 0.000 0.423 86 M N -0.376 119.216 119.600 -0.014 0.000 2.082 86 M HA -0.507 nan 4.480 nan 0.000 0.258 86 M C 2.075 178.412 176.300 0.063 0.000 1.071 86 M CA 4.245 59.555 55.300 0.017 0.000 1.103 86 M CB 0.081 32.675 32.600 -0.009 0.000 1.307 86 M HN -0.247 8.023 8.290 -0.033 0.000 0.409 87 L N -3.466 117.783 121.223 0.042 0.000 2.017 87 L HA -0.342 nan 4.340 nan 0.000 0.208 87 L C 2.639 179.538 176.870 0.047 0.000 1.073 87 L CA 3.095 57.986 54.840 0.085 0.000 0.745 87 L CB -0.567 41.517 42.059 0.042 0.000 0.894 87 L HN -0.167 8.063 8.230 -0.000 0.000 0.432 88 N N -0.885 117.816 118.700 0.001 0.000 2.166 88 N HA -0.382 nan 4.740 nan 0.000 0.186 88 N C 2.209 177.692 175.510 -0.044 0.000 1.019 88 N CA 3.281 56.308 53.050 -0.039 0.000 0.856 88 N CB -0.025 38.435 38.487 -0.045 0.000 0.993 88 N HN -0.177 8.201 8.380 -0.004 0.000 0.426 89 Q N -1.428 118.366 119.800 -0.010 0.000 2.376 89 Q HA -0.194 nan 4.340 nan 0.000 0.211 89 Q C 0.449 176.453 176.000 0.007 0.000 0.986 89 Q CA 2.532 58.334 55.803 -0.001 0.000 0.886 89 Q CB 0.368 29.117 28.738 0.018 0.000 0.927 89 Q HN -0.247 8.024 8.270 0.001 -0.000 0.457 90 V N -0.888 119.036 119.914 0.015 0.000 2.841 90 V HA 0.363 nan 4.120 nan 0.000 0.363 90 V C 0.016 176.095 176.094 -0.027 0.000 1.330 90 V CA -1.462 60.845 62.300 0.012 0.000 1.207 90 V CB -0.285 31.560 31.823 0.037 0.000 1.318 90 V HN -0.459 7.566 8.190 0.029 0.182 0.603 91 K N 2.856 123.188 120.400 -0.112 0.000 2.152 91 K HA -0.271 nan 4.320 nan 0.000 0.206 91 K C 0.442 176.945 176.600 -0.163 0.000 1.048 91 K CA 2.898 59.070 56.287 -0.192 0.000 0.933 91 K CB -0.373 31.908 32.500 -0.366 0.000 0.721 91 K HN 0.195 8.223 8.250 -0.127 0.147 0.447 92 Y N -4.081 116.216 120.300 -0.004 0.000 2.578 92 Y HA -0.057 nan 4.550 nan 0.000 0.297 92 Y C -0.331 175.554 175.900 -0.026 0.000 1.176 92 Y CA 0.440 58.532 58.100 -0.012 0.000 1.315 92 Y CB -0.072 38.382 38.460 -0.010 0.000 1.031 92 Y HN -0.429 7.770 8.280 -0.093 0.025 0.524 93 M N -1.099 118.549 119.600 0.080 0.000 4.981 93 M HA 0.160 nan 4.480 nan 0.000 0.584 93 M C -2.587 173.666 176.300 -0.079 0.000 2.270 93 M CA -1.092 54.209 55.300 0.002 0.000 0.414 93 M CB 2.015 34.607 32.600 -0.014 0.000 1.445 93 M HN -0.491 7.659 8.290 0.043 0.165 0.634 94 P HA -0.062 nan 4.420 nan 0.000 0.269 94 P C -1.595 175.661 177.300 -0.073 0.000 1.217 94 P CA -0.035 63.045 63.100 -0.034 0.000 0.783 94 P CB 0.494 32.203 31.700 0.016 0.000 0.898 95 Y N -1.129 119.171 120.300 -0.000 0.000 2.477 95 Y HA 0.000 nan 4.550 nan 0.000 0.349 95 Y C 0.056 175.952 175.900 -0.005 0.000 0.977 95 Y CA -0.629 57.468 58.100 -0.006 0.000 1.214 95 Y CB 0.309 38.763 38.460 -0.011 0.000 1.124 95 Y HN 0.123 8.560 8.280 0.261 0.000 0.521 96 M N 6.133 125.799 119.600 0.111 0.000 2.760 96 M HA -0.016 nan 4.480 nan 0.000 0.314 96 M C -1.681 174.664 176.300 0.075 0.000 1.582 96 M CA 1.027 56.371 55.300 0.073 0.000 1.484 96 M CB -1.736 30.889 32.600 0.043 0.000 1.621 96 M HN 0.370 8.918 8.290 0.074 -0.213 0.470 97 V N 3.297 123.256 119.914 0.074 0.000 3.232 97 V HA 0.653 nan 4.120 nan 0.000 0.303 97 V C -2.943 173.175 176.094 0.040 0.000 1.311 97 V CA -1.632 60.700 62.300 0.054 0.000 1.061 97 V CB 4.991 36.842 31.823 0.047 0.000 1.085 97 V HN -0.012 8.219 8.190 0.078 0.006 0.447 98 Q N 1.224 121.045 119.800 0.036 0.000 2.294 98 Q HA 0.497 nan 4.340 nan 0.000 0.264 98 Q C -1.833 174.190 176.000 0.039 0.000 0.992 98 Q CA -0.915 54.908 55.803 0.034 0.000 0.747 98 Q CB 2.987 31.746 28.738 0.035 0.000 1.262 98 Q HN 0.426 8.623 8.270 0.038 0.095 0.452 99 L N 4.678 125.922 121.223 0.034 0.000 2.325 99 L HA 0.683 nan 4.340 nan 0.000 0.278 99 L C -2.042 174.863 176.870 0.058 0.000 1.023 99 L CA -1.142 53.722 54.840 0.040 0.000 0.811 99 L CB 2.802 44.870 42.059 0.015 0.000 1.249 99 L HN 0.286 8.534 8.230 0.029 0.000 0.431 100 L N 3.183 124.450 121.223 0.073 0.000 2.349 100 L HA 0.738 nan 4.340 nan 0.000 0.278 100 L C -2.615 174.318 176.870 0.104 0.000 0.996 100 L CA -0.955 53.938 54.840 0.088 0.000 0.825 100 L CB 2.903 45.008 42.059 0.077 0.000 1.243 100 L HN 0.073 8.349 8.230 0.076 0.000 0.412 101 V N 8.035 128.028 119.914 0.132 0.000 2.531 101 V HA 0.810 nan 4.120 nan 0.000 0.301 101 V C -2.359 173.857 176.094 0.203 0.000 1.034 101 V CA -2.498 59.886 62.300 0.140 0.000 0.865 101 V CB 3.829 35.704 31.823 0.086 0.000 0.995 101 V HN 0.852 9.138 8.190 0.160 0.000 0.424 102 G N 6.814 115.723 108.800 0.182 0.000 2.569 102 G HA2 0.903 nan 3.960 nan 0.000 0.300 102 G HA3 0.903 nan 3.960 nan 0.000 0.300 102 G C -2.669 172.353 174.900 0.203 0.000 1.269 102 G CA -1.691 43.528 45.100 0.199 0.000 0.959 102 G HN 0.210 8.598 8.290 0.163 0.000 0.478 103 G N -2.053 106.876 108.800 0.214 0.000 2.322 103 G HA2 0.495 nan 3.960 nan 0.000 0.295 103 G HA3 0.495 nan 3.960 nan 0.000 0.295 103 G C -3.481 171.529 174.900 0.184 0.000 1.369 103 G CA 0.598 45.823 45.100 0.208 0.000 0.821 103 G HN -0.239 8.182 8.290 0.217 0.000 0.536 104 I N -0.768 119.893 120.570 0.152 0.000 2.500 104 I HA 0.569 nan 4.170 nan 0.000 0.286 104 I C -2.354 173.787 176.117 0.039 0.000 1.063 104 I CA -2.337 58.996 61.300 0.055 0.000 1.062 104 I CB 2.132 40.111 38.000 -0.036 0.000 1.223 104 I HN -0.326 7.997 8.210 0.189 0.000 0.435 105 D N 7.279 127.734 120.400 0.091 0.000 3.132 105 D HA 0.047 nan 4.640 nan 0.000 0.233 105 D C 0.760 177.067 176.300 0.012 0.000 1.216 105 D CA 0.500 54.546 54.000 0.076 0.000 1.227 105 D CB -0.537 40.358 40.800 0.158 0.000 0.930 105 D HN 0.234 8.681 8.370 0.127 0.000 0.202 106 T N -0.920 113.669 114.554 0.059 0.000 2.962 106 T HA -0.058 nan 4.350 nan 0.000 0.270 106 T C -0.145 174.540 174.700 -0.025 0.000 1.088 106 T CA 1.327 63.441 62.100 0.023 0.000 1.127 106 T CB -0.101 68.803 68.868 0.060 0.000 0.883 106 T HN 0.063 8.375 8.240 0.119 0.000 0.493 107 A N -0.198 122.580 122.820 -0.070 0.000 2.581 107 A HA 0.497 nan 4.320 nan 0.000 0.290 107 A C -3.511 173.839 177.584 -0.391 0.000 1.119 107 A CA -1.640 50.278 52.037 -0.199 0.000 0.670 107 A CB 0.863 19.743 19.000 -0.200 0.000 1.280 107 A HN -0.466 7.921 8.150 -0.020 -0.249 0.425 108 P HA 0.607 nan 4.420 nan 0.000 0.274 108 P C -1.507 175.445 177.300 -0.580 0.000 1.246 108 P CA 0.022 62.938 63.100 -0.306 0.000 0.795 108 P CB 0.642 32.255 31.700 -0.145 0.000 1.006 109 H N -2.982 116.111 119.070 0.039 0.000 2.981 109 H HA 0.308 nan 4.556 nan 0.000 0.327 109 H C -1.917 173.411 175.328 0.000 0.000 1.342 109 H CA -0.716 55.336 56.048 0.005 0.000 1.123 109 H CB 4.150 34.017 29.762 0.176 0.000 1.851 109 H HN 0.575 8.882 8.280 0.046 0.000 0.531 110 V N -0.239 119.674 119.914 -0.002 0.000 2.781 110 V HA 0.357 nan 4.120 nan 0.000 0.289 110 V C -2.658 173.348 176.094 -0.147 0.000 1.275 110 V CA -0.045 62.271 62.300 0.026 0.000 0.936 110 V CB 1.959 33.781 31.823 -0.002 0.000 1.074 110 V HN 0.443 8.464 8.190 -0.282 0.000 0.444 111 F N 8.078 128.046 119.950 0.030 0.000 2.492 111 F HA 0.880 nan 4.527 nan 0.000 0.327 111 F C -1.695 174.109 175.800 0.006 0.000 1.079 111 F CA -2.839 55.165 58.000 0.007 0.000 0.967 111 F CB 3.997 42.991 39.000 -0.010 0.000 1.169 111 F HN 1.223 9.672 8.300 0.434 0.112 0.472 112 S N 0.864 116.675 115.700 0.184 0.000 2.433 112 S HA 0.699 nan 4.470 nan 0.000 0.310 112 S C -1.427 173.234 174.600 0.101 0.000 1.097 112 S CA -1.683 56.581 58.200 0.107 0.000 1.103 112 S CB 0.530 63.767 63.200 0.060 0.000 0.992 112 S HN 0.947 9.256 8.310 0.181 0.109 0.469 113 I N 7.601 128.214 120.570 0.072 0.000 2.474 113 I HA 0.711 nan 4.170 nan 0.000 0.294 113 I C -1.798 174.335 176.117 0.027 0.000 1.005 113 I CA -2.435 58.890 61.300 0.041 0.000 1.113 113 I CB 2.162 40.173 38.000 0.017 0.000 1.289 113 I HN 0.853 9.105 8.210 0.069 0.000 0.436 114 D N 4.354 124.764 120.400 0.017 0.000 2.384 114 D HA 0.555 nan 4.640 nan 0.000 0.250 114 D C 0.388 176.696 176.300 0.014 0.000 1.029 114 D CA -1.608 52.400 54.000 0.014 0.000 0.990 114 D CB 1.659 42.463 40.800 0.007 0.000 1.175 114 D HN 0.509 8.888 8.370 0.015 0.000 0.532 115 A N -1.729 121.104 122.820 0.021 0.000 2.234 115 A HA -0.208 nan 4.320 nan 0.000 0.216 115 A C 0.265 177.860 177.584 0.019 0.000 1.167 115 A CA 2.352 54.410 52.037 0.036 0.000 0.698 115 A CB -0.783 18.243 19.000 0.043 0.000 0.779 115 A HN 0.557 8.719 8.150 0.021 0.000 0.475 116 A N -5.491 117.326 122.820 -0.005 0.000 2.430 116 A HA 0.235 nan 4.320 nan 0.000 0.243 116 A C 0.260 177.825 177.584 -0.031 0.000 1.254 116 A CA -0.810 51.207 52.037 -0.034 0.000 0.914 116 A CB 0.566 19.536 19.000 -0.050 0.000 0.998 116 A HN -0.370 7.995 8.150 -0.003 -0.217 0.515 117 G N -1.191 107.600 108.800 -0.014 0.000 2.143 117 G HA2 -0.273 nan 3.960 nan 0.000 0.249 117 G HA3 -0.273 nan 3.960 nan 0.000 0.249 117 G C -0.415 174.475 174.900 -0.017 0.000 0.981 117 G CA 0.005 45.094 45.100 -0.018 0.000 0.665 117 G HN 0.161 8.284 8.290 -0.003 0.165 0.528 118 G N -0.783 108.011 108.800 -0.010 0.000 2.358 118 G HA2 0.086 nan 3.960 nan 0.000 0.273 118 G HA3 0.086 nan 3.960 nan 0.000 0.273 118 G C -2.485 172.424 174.900 0.014 0.000 1.215 118 G CA -0.386 44.712 45.100 -0.002 0.000 0.910 118 G HN -0.449 8.058 8.290 -0.010 -0.223 0.467 119 S N 3.591 119.307 115.700 0.026 0.000 2.532 119 S HA 0.794 nan 4.470 nan 0.000 0.299 119 S C -1.293 173.382 174.600 0.125 0.000 1.105 119 S CA -1.671 56.569 58.200 0.067 0.000 1.018 119 S CB 1.745 64.956 63.200 0.019 0.000 1.021 119 S HN 0.032 8.354 8.310 0.020 0.000 0.483 120 V N 5.819 125.839 119.914 0.178 0.000 2.932 120 V HA 0.396 nan 4.120 nan 0.000 0.307 120 V C -2.900 173.243 176.094 0.083 0.000 1.147 120 V CA -0.977 61.407 62.300 0.140 0.000 0.951 120 V CB 4.654 36.503 31.823 0.044 0.000 1.031 120 V HN 0.801 9.097 8.190 0.177 0.000 0.426 121 E N 5.437 125.566 120.200 -0.117 0.000 2.204 121 E HA 0.544 nan 4.350 nan 0.000 0.276 121 E C -1.423 175.006 176.600 -0.285 0.000 0.974 121 E CA -0.855 55.217 56.400 -0.547 0.000 0.815 121 E CB 2.072 31.142 29.700 -1.049 0.000 1.119 121 E HN 0.251 8.590 8.360 -0.035 0.000 0.393 122 D N 4.400 124.637 120.400 -0.271 0.000 2.744 122 D HA 0.229 nan 4.640 nan 0.000 0.304 122 D C -0.333 175.868 176.300 -0.165 0.000 1.179 122 D CA -1.269 52.615 54.000 -0.193 0.000 1.024 122 D CB 2.953 43.623 40.800 -0.217 0.000 1.453 122 D HN -0.162 8.007 8.370 -0.336 0.000 0.529 123 I N -4.936 115.561 120.570 -0.122 0.000 3.728 123 I HA 0.135 nan 4.170 nan 0.000 0.307 123 I C -2.016 174.094 176.117 -0.012 0.000 1.276 123 I CA 0.597 61.888 61.300 -0.014 0.000 1.285 123 I CB 0.154 38.232 38.000 0.131 0.000 1.038 123 I HN 0.135 8.249 8.210 -0.160 0.000 0.445 124 Y N -5.927 114.212 120.300 -0.269 0.000 2.721 124 Y HA 0.385 nan 4.550 nan 0.000 0.357 124 Y C -2.992 172.753 175.900 -0.258 0.000 1.183 124 Y CA -1.666 56.233 58.100 -0.334 0.000 1.231 124 Y CB 1.688 39.789 38.460 -0.599 0.000 1.390 124 Y HN -0.998 7.032 8.280 -0.325 0.054 0.488 125 A N 0.074 122.756 122.820 -0.229 0.000 2.594 125 A HA 0.263 nan 4.320 nan 0.000 0.296 125 A C -2.892 174.600 177.584 -0.153 0.000 1.056 125 A CA 0.492 52.379 52.037 -0.251 0.000 0.693 125 A CB 3.431 22.387 19.000 -0.072 0.000 1.278 125 A HN 0.701 8.794 8.150 -0.096 0.000 0.408 126 S N -0.899 114.730 115.700 -0.120 0.000 2.607 126 S HA 0.795 nan 4.470 nan 0.000 0.303 126 S C -0.857 173.871 174.600 0.213 0.000 1.086 126 S CA -1.930 56.295 58.200 0.041 0.000 0.995 126 S CB 1.610 64.798 63.200 -0.021 0.000 1.084 126 S HN -0.463 7.842 8.310 -0.008 0.000 0.507 127 T N 4.680 119.308 114.554 0.125 0.000 2.916 127 T HA 0.557 nan 4.350 nan 0.000 0.305 127 T C -2.104 172.642 174.700 0.077 0.000 1.119 127 T CA -0.621 61.538 62.100 0.100 0.000 1.008 127 T CB 2.481 71.395 68.868 0.076 0.000 1.129 127 T HN 0.614 8.907 8.240 0.088 0.000 0.480 128 G N 5.372 114.208 108.800 0.059 0.000 2.479 128 G HA2 -0.234 nan 3.960 nan 0.000 0.686 128 G HA3 -0.234 nan 3.960 nan 0.000 0.686 128 G C -0.336 174.584 174.900 0.034 0.000 1.295 128 G CA 0.087 45.215 45.100 0.048 0.000 0.922 128 G HN -0.385 8.093 8.290 0.051 -0.157 0.582 129 S N 2.951 118.672 115.700 0.035 0.000 2.407 129 S HA -0.278 nan 4.470 nan 0.000 0.235 129 S C 1.161 175.773 174.600 0.020 0.000 1.036 129 S CA 2.627 60.843 58.200 0.027 0.000 1.013 129 S CB -0.112 63.117 63.200 0.048 0.000 0.820 129 S HN 0.247 8.582 8.310 0.042 0.000 0.476 130 G N -1.658 107.178 108.800 0.059 0.000 3.233 130 G HA2 0.295 nan 3.960 nan 0.000 0.234 130 G HA3 0.295 nan 3.960 nan 0.000 0.234 130 G C 0.731 175.654 174.900 0.038 0.000 1.137 130 G CA -0.653 44.503 45.100 0.094 0.000 0.763 130 G HN -0.738 7.571 8.290 0.072 0.024 0.549 131 S N 3.363 119.084 115.700 0.035 0.000 2.393 131 S HA -0.311 nan 4.470 nan 0.000 0.235 131 S C -0.754 173.939 174.600 0.155 0.000 1.061 131 S CA 5.635 63.914 58.200 0.132 0.000 1.129 131 S CB -2.171 61.103 63.200 0.123 0.000 1.011 131 S HN 0.266 8.406 8.310 0.024 0.184 0.436 132 P HA -0.238 nan 4.420 nan 0.000 0.215 132 P C 1.563 178.859 177.300 -0.007 0.000 1.163 132 P CA 3.015 66.030 63.100 -0.141 0.000 0.894 132 P CB -0.216 31.231 31.700 -0.421 0.000 0.791 133 F N -4.415 115.601 119.950 0.109 0.000 2.065 133 F HA -0.403 nan 4.527 nan 0.000 0.298 133 F C 2.339 178.195 175.800 0.094 0.000 1.112 133 F CA 2.811 60.862 58.000 0.086 0.000 1.212 133 F CB -1.554 37.481 39.000 0.058 0.000 0.975 133 F HN -0.684 7.230 8.300 -0.643 0.000 0.476 134 V N -0.771 119.303 119.914 0.267 0.000 2.295 134 V HA -0.481 nan 4.120 nan 0.000 0.246 134 V C 1.179 177.346 176.094 0.121 0.000 1.049 134 V CA 4.088 66.476 62.300 0.145 0.000 1.024 134 V CB -0.715 31.153 31.823 0.074 0.000 0.648 134 V HN -0.664 7.689 8.190 0.271 0.000 0.447 135 Y N -0.518 119.842 120.300 0.099 0.000 2.365 135 Y HA -0.425 nan 4.550 nan 0.000 0.287 135 Y C 2.399 178.370 175.900 0.120 0.000 1.162 135 Y CA 4.106 62.275 58.100 0.115 0.000 1.260 135 Y CB -0.729 37.760 38.460 0.048 0.000 0.976 135 Y HN 0.469 8.892 8.280 0.340 0.061 0.548 136 G N -0.793 108.154 108.800 0.245 0.000 2.496 136 G HA2 -0.392 nan 3.960 nan 0.000 0.214 136 G HA3 -0.392 nan 3.960 nan 0.000 0.214 136 G C 0.581 175.561 174.900 0.133 0.000 1.234 136 G CA 1.682 46.893 45.100 0.185 0.000 0.807 136 G HN -0.119 8.173 8.290 0.257 0.152 0.543 137 V N 0.599 120.578 119.914 0.109 0.000 2.490 137 V HA -0.288 nan 4.120 nan 0.000 0.250 137 V C 1.540 177.653 176.094 0.032 0.000 1.061 137 V CA 2.605 64.942 62.300 0.061 0.000 1.064 137 V CB -0.771 31.079 31.823 0.045 0.000 0.670 137 V HN -0.568 7.703 8.190 0.135 0.000 0.461 138 L N 0.334 121.568 121.223 0.018 0.000 2.027 138 L HA -0.306 nan 4.340 nan 0.000 0.206 138 L C 2.030 178.878 176.870 -0.038 0.000 1.074 138 L CA 3.514 58.303 54.840 -0.085 0.000 0.745 138 L CB -0.939 41.039 42.059 -0.136 0.000 0.898 138 L HN 0.572 8.816 8.230 0.047 0.015 0.433 139 E N -1.381 118.890 120.200 0.118 0.000 2.204 139 E HA -0.301 nan 4.350 nan 0.000 0.195 139 E C 1.792 178.456 176.600 0.105 0.000 0.990 139 E CA 2.513 59.022 56.400 0.181 0.000 0.821 139 E CB -0.500 29.330 29.700 0.216 0.000 0.750 139 E HN -0.520 7.829 8.360 0.158 0.106 0.477 140 S N -1.630 114.112 115.700 0.070 0.000 2.387 140 S HA -0.048 nan 4.470 nan 0.000 0.221 140 S C 1.496 176.105 174.600 0.016 0.000 1.041 140 S CA 2.242 60.468 58.200 0.044 0.000 0.959 140 S CB 0.703 63.928 63.200 0.043 0.000 0.843 140 S HN -0.436 7.782 8.310 0.073 0.136 0.488 141 Q N -2.115 117.686 119.800 0.003 0.000 2.217 141 Q HA 0.091 nan 4.340 nan 0.000 0.217 141 Q C -0.587 175.384 176.000 -0.049 0.000 0.844 141 Q CA -0.362 55.427 55.803 -0.023 0.000 0.957 141 Q CB 2.274 31.000 28.738 -0.020 0.000 1.127 141 Q HN -0.190 7.982 8.270 0.007 0.103 0.503 142 Y N 1.400 121.590 120.300 -0.183 0.000 2.425 142 Y HA -0.204 nan 4.550 nan 0.000 0.331 142 Y C -1.337 174.462 175.900 -0.168 0.000 1.157 142 Y CA 0.958 58.907 58.100 -0.253 0.000 1.372 142 Y CB 0.576 38.714 38.460 -0.536 0.000 1.253 142 Y HN -0.543 7.749 8.280 0.020 0.000 0.536 143 S N 7.666 122.764 115.700 -1.002 0.000 2.677 143 S HA 0.292 nan 4.470 nan 0.000 0.283 143 S C 0.202 174.256 174.600 -0.909 0.000 1.159 143 S CA -2.173 55.550 58.200 -0.795 0.000 1.001 143 S CB 1.598 64.580 63.200 -0.363 0.000 1.032 143 S HN -0.182 7.590 8.310 -0.897 0.000 0.487 144 E N 7.002 126.747 120.200 -0.757 0.000 2.396 144 E HA -0.291 nan 4.350 nan 0.000 0.200 144 E C 0.833 177.314 176.600 -0.198 0.000 1.023 144 E CA 2.027 58.217 56.400 -0.351 0.000 0.857 144 E CB -0.884 28.758 29.700 -0.096 0.000 0.775 144 E HN 0.674 8.634 8.360 -0.667 0.000 0.525 145 K N -1.543 118.732 120.400 -0.209 0.000 2.520 145 K HA -0.055 nan 4.320 nan 0.000 0.205 145 K C -0.201 176.326 176.600 -0.122 0.000 1.035 145 K CA -0.649 55.560 56.287 -0.129 0.000 1.188 145 K CB -0.449 31.987 32.500 -0.108 0.000 0.894 145 K HN -0.771 7.253 8.250 -0.266 0.066 0.497 146 M N -1.110 118.402 119.600 -0.147 0.000 2.159 146 M HA 0.150 nan 4.480 nan 0.000 0.293 146 M C -0.091 176.170 176.300 -0.064 0.000 1.186 146 M CA 0.074 55.310 55.300 -0.107 0.000 1.073 146 M CB 1.501 34.030 32.600 -0.118 0.000 1.419 146 M HN -0.628 7.446 8.290 -0.193 0.101 0.490 147 T N -4.072 110.453 114.554 -0.049 0.000 2.925 147 T HA 0.359 nan 4.350 nan 0.000 0.285 147 T C 0.742 175.426 174.700 -0.027 0.000 1.021 147 T CA -1.790 60.289 62.100 -0.035 0.000 1.042 147 T CB 2.360 71.209 68.868 -0.032 0.000 1.037 147 T HN -0.171 8.259 8.240 -0.052 -0.221 0.481 148 V N 1.833 121.734 119.914 -0.022 0.000 2.527 148 V HA -0.347 nan 4.120 nan 0.000 0.255 148 V C 0.610 176.691 176.094 -0.023 0.000 1.081 148 V CA 3.568 65.855 62.300 -0.020 0.000 1.092 148 V CB -0.245 31.564 31.823 -0.022 0.000 0.673 148 V HN 0.703 8.879 8.190 -0.023 0.000 0.470 149 D N -1.951 118.435 120.400 -0.024 0.000 2.149 149 D HA -0.188 nan 4.640 nan 0.000 0.206 149 D C 1.904 178.190 176.300 -0.024 0.000 0.967 149 D CA 3.892 57.878 54.000 -0.024 0.000 0.848 149 D CB 0.012 40.798 40.800 -0.022 0.000 0.998 149 D HN -0.557 7.758 8.370 -0.024 0.041 0.474 150 E N 0.128 120.312 120.200 -0.027 0.000 2.097 150 E HA -0.396 nan 4.350 nan 0.000 0.196 150 E C 2.328 178.913 176.600 -0.024 0.000 1.000 150 E CA 2.600 58.982 56.400 -0.030 0.000 0.804 150 E CB -0.130 29.546 29.700 -0.041 0.000 0.740 150 E HN -0.280 7.996 8.360 -0.029 0.068 0.454 151 G N -0.728 108.062 108.800 -0.017 0.000 2.545 151 G HA2 -0.377 nan 3.960 nan 0.000 0.217 151 G HA3 -0.377 nan 3.960 nan 0.000 0.217 151 G C 0.817 175.709 174.900 -0.013 0.000 1.218 151 G CA 2.099 47.197 45.100 -0.003 0.000 0.787 151 G HN 0.287 8.564 8.290 -0.020 0.001 0.571 152 V N 2.271 122.172 119.914 -0.020 0.000 2.370 152 V HA -0.502 nan 4.120 nan 0.000 0.252 152 V C 1.613 177.694 176.094 -0.022 0.000 1.068 152 V CA 3.062 65.347 62.300 -0.025 0.000 1.061 152 V CB -0.301 31.504 31.823 -0.030 0.000 0.656 152 V HN -0.341 7.836 8.190 -0.021 0.000 0.455 153 D N -0.258 120.129 120.400 -0.021 0.000 2.084 153 D HA -0.257 nan 4.640 nan 0.000 0.196 153 D C 1.941 178.230 176.300 -0.018 0.000 0.985 153 D CA 4.120 58.109 54.000 -0.019 0.000 0.826 153 D CB -0.224 40.564 40.800 -0.020 0.000 0.978 153 D HN -0.538 7.721 8.370 -0.021 0.099 0.456 154 L N 0.372 121.584 121.223 -0.017 0.000 1.997 154 L HA -0.436 nan 4.340 nan 0.000 0.216 154 L C 1.578 178.436 176.870 -0.018 0.000 1.074 154 L CA 3.446 58.276 54.840 -0.016 0.000 0.763 154 L CB -0.390 41.663 42.059 -0.010 0.000 0.890 154 L HN 0.058 8.277 8.230 -0.018 0.000 0.434 155 V N -0.870 119.031 119.914 -0.021 0.000 2.252 155 V HA -0.577 nan 4.120 nan 0.000 0.249 155 V C 2.043 178.128 176.094 -0.016 0.000 1.056 155 V CA 4.724 67.010 62.300 -0.023 0.000 1.022 155 V CB -0.879 30.929 31.823 -0.026 0.000 0.641 155 V HN -0.024 8.155 8.190 -0.019 0.000 0.445 156 I N -2.123 118.438 120.570 -0.015 0.000 2.208 156 I HA -0.654 nan 4.170 nan 0.000 0.245 156 I C 2.051 178.164 176.117 -0.007 0.000 1.097 156 I CA 4.132 65.425 61.300 -0.012 0.000 1.363 156 I CB -0.749 37.243 38.000 -0.014 0.000 1.051 156 I HN -0.495 7.704 8.210 -0.018 0.000 0.413 157 R N -1.018 119.476 120.500 -0.008 0.000 2.082 157 R HA -0.432 nan 4.340 nan 0.000 0.234 157 R C 2.213 178.515 176.300 0.003 0.000 1.136 157 R CA 3.722 59.819 56.100 -0.005 0.000 0.935 157 R CB -0.460 29.835 30.300 -0.008 0.000 0.842 157 R HN 0.142 8.328 8.270 -0.011 0.077 0.430 158 A N 0.080 122.903 122.820 0.004 0.000 1.859 158 A HA -0.295 nan 4.320 nan 0.000 0.218 158 A C 2.166 179.771 177.584 0.035 0.000 1.209 158 A CA 3.113 55.162 52.037 0.020 0.000 0.639 158 A CB -0.859 18.144 19.000 0.004 0.000 0.835 158 A HN 0.139 8.286 8.150 -0.004 0.000 0.450 159 I N -2.917 117.668 120.570 0.024 0.000 2.264 159 I HA -0.616 nan 4.170 nan 0.000 0.248 159 I C 2.202 178.335 176.117 0.028 0.000 1.111 159 I CA 3.938 65.257 61.300 0.033 0.000 1.382 159 I CB -0.351 37.660 38.000 0.018 0.000 1.060 159 I HN 0.134 8.351 8.210 0.010 0.000 0.418 160 S N 0.012 115.719 115.700 0.012 0.000 2.399 160 S HA -0.335 nan 4.470 nan 0.000 0.231 160 S C 1.675 176.270 174.600 -0.008 0.000 1.022 160 S CA 4.004 62.205 58.200 0.001 0.000 0.983 160 S CB -0.580 62.616 63.200 -0.006 0.000 0.803 160 S HN 0.012 8.251 8.310 0.008 0.076 0.480 161 A N 0.771 123.590 122.820 -0.001 0.000 1.873 161 A HA -0.226 nan 4.320 nan 0.000 0.215 161 A C 1.631 179.181 177.584 -0.057 0.000 1.186 161 A CA 2.845 54.866 52.037 -0.027 0.000 0.616 161 A CB -0.837 18.166 19.000 0.006 0.000 0.823 161 A HN 0.011 8.063 8.150 0.011 0.104 0.442 162 A N -2.036 120.817 122.820 0.054 0.000 1.908 162 A HA -0.352 nan 4.320 nan 0.000 0.218 162 A C 2.037 179.659 177.584 0.063 0.000 1.181 162 A CA 3.059 55.192 52.037 0.161 0.000 0.627 162 A CB -0.763 18.383 19.000 0.244 0.000 0.818 162 A HN -0.104 8.094 8.150 0.080 0.000 0.445 163 K N -4.125 116.294 120.400 0.030 0.000 2.211 163 K HA -0.319 nan 4.320 nan 0.000 0.204 163 K C 2.026 178.608 176.600 -0.030 0.000 1.047 163 K CA 2.764 59.060 56.287 0.015 0.000 0.935 163 K CB -0.397 32.109 32.500 0.011 0.000 0.728 163 K HN -0.257 8.008 8.250 0.033 0.004 0.452 164 Q N -2.691 117.056 119.800 -0.088 0.000 2.049 164 Q HA -0.113 nan 4.340 nan 0.000 0.198 164 Q C 1.777 177.667 176.000 -0.183 0.000 0.971 164 Q CA 2.116 57.844 55.803 -0.124 0.000 0.833 164 Q CB 0.275 28.927 28.738 -0.143 0.000 0.896 164 Q HN -0.457 7.612 8.270 -0.090 0.147 0.434 165 R N -3.541 116.739 120.500 -0.368 0.000 2.334 165 R HA 0.155 nan 4.340 nan 0.000 0.216 165 R C -0.754 175.494 176.300 -0.087 0.000 0.905 165 R CA -0.887 54.929 56.100 -0.474 0.000 1.064 165 R CB 0.494 29.997 30.300 -1.330 0.000 1.046 165 R HN -0.692 7.320 8.270 -0.431 0.000 0.508 166 D N -1.181 119.255 120.400 0.061 0.000 2.473 166 D HA 0.242 nan 4.640 nan 0.000 0.253 166 D C 0.135 176.500 176.300 0.108 0.000 1.233 166 D CA -1.099 53.023 54.000 0.204 0.000 0.908 166 D CB 1.518 42.520 40.800 0.337 0.000 1.170 166 D HN -0.652 7.662 8.370 -0.012 0.049 0.558 167 S N 6.259 122.010 115.700 0.086 0.000 2.465 167 S HA -0.286 nan 4.470 nan 0.000 0.241 167 S C 1.387 176.025 174.600 0.062 0.000 1.000 167 S CA 2.521 60.758 58.200 0.061 0.000 0.964 167 S CB -0.067 63.166 63.200 0.055 0.000 0.763 167 S HN 0.584 8.951 8.310 0.096 0.000 0.512 168 A N 1.085 123.949 122.820 0.073 0.000 2.119 168 A HA -0.019 nan 4.320 nan 0.000 0.216 168 A C 0.221 177.841 177.584 0.060 0.000 1.152 168 A CA 0.953 53.028 52.037 0.063 0.000 0.708 168 A CB 0.104 19.142 19.000 0.063 0.000 0.805 168 A HN -0.365 8.076 8.150 0.090 -0.238 0.460 169 S N -2.474 113.267 115.700 0.069 0.000 2.608 169 S HA 0.197 nan 4.470 nan 0.000 0.291 169 S C -1.408 173.220 174.600 0.047 0.000 1.146 169 S CA 0.065 58.302 58.200 0.062 0.000 1.043 169 S CB 1.633 64.881 63.200 0.081 0.000 1.037 169 S HN -0.385 7.814 8.310 0.079 0.159 0.520 170 G N -0.525 108.297 108.800 0.037 0.000 2.315 170 G HA2 -0.071 nan 3.960 nan 0.000 0.294 170 G HA3 -0.071 nan 3.960 nan 0.000 0.294 170 G C -2.357 172.556 174.900 0.022 0.000 1.300 170 G CA 0.282 45.399 45.100 0.028 0.000 0.843 170 G HN 0.163 8.796 8.290 0.036 -0.321 0.527 171 G N -3.615 105.195 108.800 0.018 0.000 2.782 171 G HA2 -0.365 nan 3.960 nan 0.000 0.228 171 G HA3 -0.365 nan 3.960 nan 0.000 0.228 171 G C -1.380 173.525 174.900 0.008 0.000 1.372 171 G CA -0.330 44.778 45.100 0.014 0.000 0.862 171 G HN -0.132 8.168 8.290 0.017 0.000 0.547 172 M N -0.188 119.414 119.600 0.004 0.000 2.260 172 M HA -0.124 nan 4.480 nan 0.000 0.348 172 M C -0.806 175.491 176.300 -0.006 0.000 1.342 172 M CA 0.563 55.862 55.300 -0.002 0.000 1.040 172 M CB 0.515 33.112 32.600 -0.004 0.000 1.810 172 M HN 0.193 8.486 8.290 0.006 0.000 0.453 173 I N 6.300 126.866 120.570 -0.007 0.000 2.342 173 I HA 0.110 nan 4.170 nan 0.000 0.291 173 I C -1.337 174.770 176.117 -0.018 0.000 1.010 173 I CA -1.662 59.632 61.300 -0.010 0.000 1.308 173 I CB 0.912 38.909 38.000 -0.006 0.000 1.400 173 I HN 0.012 8.219 8.210 -0.006 0.000 0.488 174 D N 6.641 127.026 120.400 -0.026 0.000 2.619 174 D HA 0.279 nan 4.640 nan 0.000 0.241 174 D C -2.685 173.592 176.300 -0.039 0.000 1.087 174 D CA -1.554 52.426 54.000 -0.033 0.000 0.851 174 D CB 3.194 43.972 40.800 -0.037 0.000 1.474 174 D HN 0.297 8.651 8.370 -0.026 0.000 0.478 175 V N -0.616 119.271 119.914 -0.045 0.000 3.040 175 V HA 0.911 nan 4.120 nan 0.000 0.312 175 V C -2.331 173.706 176.094 -0.094 0.000 1.115 175 V CA -2.686 59.578 62.300 -0.060 0.000 0.998 175 V CB 3.813 35.605 31.823 -0.053 0.000 1.042 175 V HN 0.212 8.376 8.190 -0.043 0.000 0.433 176 A N 4.900 127.632 122.820 -0.145 0.000 2.398 176 A HA 0.892 nan 4.320 nan 0.000 0.301 176 A C -3.179 174.223 177.584 -0.303 0.000 1.041 176 A CA -1.466 50.391 52.037 -0.300 0.000 0.711 176 A CB 3.553 22.253 19.000 -0.499 0.000 1.240 176 A HN 0.721 8.801 8.150 -0.118 0.000 0.420 177 V N 3.572 123.311 119.914 -0.291 0.000 2.513 177 V HA 0.986 nan 4.120 nan 0.000 0.299 177 V C -2.518 173.447 176.094 -0.216 0.000 1.035 177 V CA -2.834 59.353 62.300 -0.189 0.000 0.889 177 V CB 3.265 35.025 31.823 -0.106 0.000 0.988 177 V HN 0.679 8.684 8.190 -0.309 0.000 0.440 178 I N 7.892 128.392 120.570 -0.117 0.000 2.466 178 I HA 0.835 nan 4.170 nan 0.000 0.289 178 I C -3.052 173.082 176.117 0.028 0.000 1.026 178 I CA -1.838 59.453 61.300 -0.015 0.000 1.078 178 I CB 2.686 40.740 38.000 0.090 0.000 1.249 178 I HN 0.854 9.015 8.210 -0.082 0.000 0.429 179 T N 7.484 122.068 114.554 0.050 0.000 2.906 179 T HA 0.623 nan 4.350 nan 0.000 0.295 179 T C -0.542 174.162 174.700 0.006 0.000 1.075 179 T CA -1.750 60.358 62.100 0.013 0.000 1.005 179 T CB 2.863 71.732 68.868 0.001 0.000 1.136 179 T HN 0.453 8.648 8.240 0.085 0.096 0.498 180 R N 3.168 123.612 120.500 -0.093 0.000 2.092 180 R HA -0.226 nan 4.340 nan 0.000 0.231 180 R C 1.219 177.486 176.300 -0.056 0.000 1.119 180 R CA 2.728 58.696 56.100 -0.220 0.000 0.970 180 R CB -0.147 30.015 30.300 -0.231 0.000 0.864 180 R HN 0.651 8.870 8.270 -0.085 0.000 0.440 181 K N -0.332 120.065 120.400 -0.005 0.000 1.973 181 K HA -0.263 nan 4.320 nan 0.000 0.212 181 K C 0.834 177.483 176.600 0.083 0.000 1.047 181 K CA 2.306 58.612 56.287 0.032 0.000 0.937 181 K CB -0.497 32.011 32.500 0.014 0.000 0.721 181 K HN -0.769 7.446 8.250 -0.020 0.023 0.440 182 D N -4.698 115.755 120.400 0.089 0.000 2.360 182 D HA 0.052 nan 4.640 nan 0.000 0.210 182 D C 0.276 176.676 176.300 0.166 0.000 1.047 182 D CA 0.289 54.350 54.000 0.102 0.000 0.854 182 D CB 0.674 41.510 40.800 0.059 0.000 0.936 182 D HN -0.123 8.287 8.370 0.067 0.000 0.514 183 G N -0.634 108.328 108.800 0.271 0.000 2.542 183 G HA2 -0.388 nan 3.960 nan 0.000 0.235 183 G HA3 -0.388 nan 3.960 nan 0.000 0.235 183 G C -1.705 173.362 174.900 0.279 0.000 1.286 183 G CA -0.312 45.034 45.100 0.410 0.000 0.904 183 G HN -0.172 8.167 8.290 0.232 0.090 0.577 184 Y N 3.148 123.521 120.300 0.123 0.000 2.436 184 Y HA 0.295 nan 4.550 nan 0.000 0.343 184 Y C -1.131 174.795 175.900 0.042 0.000 1.008 184 Y CA 0.169 58.315 58.100 0.077 0.000 1.241 184 Y CB 0.271 38.764 38.460 0.056 0.000 1.153 184 Y HN -0.534 7.930 8.280 0.306 0.000 0.521 185 V N 9.122 128.931 119.914 -0.175 0.000 2.577 185 V HA 0.415 nan 4.120 nan 0.000 0.303 185 V C -2.808 173.142 176.094 -0.239 0.000 1.042 185 V CA -1.890 60.358 62.300 -0.087 0.000 0.872 185 V CB 4.164 35.969 31.823 -0.029 0.000 0.998 185 V HN 0.828 8.818 8.190 -0.333 0.000 0.423 186 Q N 6.606 126.354 119.800 -0.087 0.000 2.274 186 Q HA 0.340 nan 4.340 nan 0.000 0.256 186 Q C -0.609 175.362 176.000 -0.047 0.000 0.927 186 Q CA -1.189 54.565 55.803 -0.083 0.000 0.939 186 Q CB 1.336 30.109 28.738 0.057 0.000 1.201 186 Q HN 0.326 8.624 8.270 0.046 0.000 0.426 187 L N 8.083 129.268 121.223 -0.064 0.000 2.453 187 L HA 0.077 nan 4.340 nan 0.000 0.272 187 L C -1.600 175.256 176.870 -0.024 0.000 1.182 187 L CA -0.894 53.922 54.840 -0.041 0.000 0.858 187 L CB -0.552 41.479 42.059 -0.046 0.000 1.120 187 L HN -0.042 8.135 8.230 -0.088 0.000 0.474 188 P HA -0.031 nan 4.420 nan 0.000 0.264 188 P C 0.404 177.697 177.300 -0.011 0.000 1.193 188 P CA -0.359 62.736 63.100 -0.009 0.000 0.763 188 P CB 0.858 32.554 31.700 -0.007 0.000 0.810 189 T N 5.420 119.969 114.554 -0.009 0.000 2.649 189 T HA -0.402 nan 4.350 nan 0.000 0.268 189 T C 1.453 176.148 174.700 -0.008 0.000 1.036 189 T CA 4.807 66.902 62.100 -0.009 0.000 1.157 189 T CB -0.427 68.437 68.868 -0.006 0.000 0.861 189 T HN 0.298 8.535 8.240 -0.006 0.000 0.445 190 D N -0.622 119.775 120.400 -0.007 0.000 2.092 190 D HA -0.321 nan 4.640 nan 0.000 0.193 190 D C 2.023 178.318 176.300 -0.008 0.000 0.994 190 D CA 3.859 57.855 54.000 -0.006 0.000 0.828 190 D CB -0.943 39.855 40.800 -0.004 0.000 0.963 190 D HN 0.348 8.714 8.370 -0.005 0.000 0.450 191 Q N 0.261 120.055 119.800 -0.009 0.000 2.152 191 Q HA -0.325 nan 4.340 nan 0.000 0.206 191 Q C 2.435 178.426 176.000 -0.014 0.000 0.985 191 Q CA 2.824 58.620 55.803 -0.012 0.000 0.863 191 Q CB -0.191 28.539 28.738 -0.013 0.000 0.904 191 Q HN -0.711 7.553 8.270 -0.009 0.000 0.422 192 I N -0.497 120.064 120.570 -0.015 0.000 2.133 192 I HA -0.561 nan 4.170 nan 0.000 0.238 192 I C 1.496 177.606 176.117 -0.013 0.000 1.074 192 I CA 4.049 65.340 61.300 -0.016 0.000 1.342 192 I CB 0.122 38.111 38.000 -0.018 0.000 1.053 192 I HN -0.120 7.994 8.210 -0.014 0.088 0.404 193 E N -0.824 119.370 120.200 -0.010 0.000 2.209 193 E HA -0.464 nan 4.350 nan 0.000 0.196 193 E C 2.480 179.075 176.600 -0.008 0.000 0.993 193 E CA 3.045 59.440 56.400 -0.008 0.000 0.819 193 E CB -0.696 29.000 29.700 -0.006 0.000 0.745 193 E HN 0.023 8.377 8.360 -0.010 0.000 0.477 194 S N 1.441 117.136 115.700 -0.009 0.000 2.348 194 S HA -0.307 nan 4.470 nan 0.000 0.221 194 S C 1.935 176.529 174.600 -0.010 0.000 1.033 194 S CA 3.549 61.744 58.200 -0.008 0.000 1.010 194 S CB -0.190 63.005 63.200 -0.009 0.000 0.891 194 S HN 0.376 8.658 8.310 -0.009 0.022 0.442 195 R N 0.947 121.440 120.500 -0.011 0.000 2.103 195 R HA -0.354 nan 4.340 nan 0.000 0.242 195 R C 2.586 178.879 176.300 -0.012 0.000 1.142 195 R CA 3.365 59.458 56.100 -0.012 0.000 0.960 195 R CB -0.250 30.041 30.300 -0.015 0.000 0.858 195 R HN -0.606 7.657 8.270 -0.012 0.000 0.439 196 I N -0.436 120.128 120.570 -0.011 0.000 2.091 196 I HA -0.595 nan 4.170 nan 0.000 0.239 196 I C 1.443 177.554 176.117 -0.009 0.000 1.061 196 I CA 4.105 65.399 61.300 -0.010 0.000 1.317 196 I CB -0.375 37.620 38.000 -0.009 0.000 1.031 196 I HN -0.094 8.034 8.210 -0.011 0.076 0.401 197 R N -0.963 119.531 120.500 -0.009 0.000 2.094 197 R HA -0.416 nan 4.340 nan 0.000 0.239 197 R C 2.597 178.892 176.300 -0.008 0.000 1.137 197 R CA 3.596 59.691 56.100 -0.008 0.000 0.943 197 R CB -0.328 29.968 30.300 -0.007 0.000 0.850 197 R HN -0.212 8.053 8.270 -0.008 0.000 0.433 198 K N 0.612 121.007 120.400 -0.009 0.000 2.074 198 K HA -0.235 nan 4.320 nan 0.000 0.209 198 K C 1.756 178.350 176.600 -0.010 0.000 1.048 198 K CA 2.805 59.086 56.287 -0.010 0.000 0.926 198 K CB -0.223 32.271 32.500 -0.010 0.000 0.713 198 K HN -0.056 8.188 8.250 -0.009 0.000 0.444 199 L N -3.781 117.436 121.223 -0.011 0.000 2.465 199 L HA -0.059 nan 4.340 nan 0.000 0.224 199 L C 0.598 177.462 176.870 -0.011 0.000 1.145 199 L CA 0.560 55.393 54.840 -0.011 0.000 0.834 199 L CB 0.328 42.380 42.059 -0.012 0.000 0.944 199 L HN -0.017 8.119 8.230 -0.011 0.087 0.451 200 G N -2.632 106.161 108.800 -0.010 0.000 2.147 200 G HA2 -0.394 nan 3.960 nan 0.000 0.244 200 G HA3 -0.394 nan 3.960 nan 0.000 0.244 200 G C -0.294 174.599 174.900 -0.011 0.000 1.005 200 G CA 0.447 45.541 45.100 -0.010 0.000 0.713 200 G HN -0.269 7.819 8.290 -0.010 0.197 0.515 201 L N -2.049 119.167 121.223 -0.011 0.000 2.642 201 L HA 0.124 nan 4.340 nan 0.000 0.229 201 L C -0.705 176.159 176.870 -0.010 0.000 1.179 201 L CA -0.084 54.749 54.840 -0.011 0.000 0.834 201 L CB 0.971 43.023 42.059 -0.011 0.000 1.515 201 L HN -0.449 7.744 8.230 -0.010 0.031 0.512 202 I N -1.423 119.141 120.570 -0.011 0.000 2.994 202 I HA 0.127 nan 4.170 nan 0.000 0.306 202 I C -1.381 174.732 176.117 -0.007 0.000 1.195 202 I CA -0.866 60.428 61.300 -0.009 0.000 1.001 202 I CB 2.577 40.571 38.000 -0.011 0.000 1.244 202 I HN 0.005 8.208 8.210 -0.012 0.000 0.437 203 L N 0.000 121.220 121.223 -0.004 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 203 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 203 L HN 0.000 8.227 8.230 -0.004 0.000 0.502