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 3bxa_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELITENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSKTFINH TQGIPDFFKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFPSNGPV MQKKTLGWEA STEMLYPADG DATA SEQUENCE GLEGRSDMAL KLVGGGHLIC NLKTTYRSKK PAKNLKMPGV YYVDRRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.623 176.600 0.038 0.000 1.382 3 E CA 0.000 56.424 56.400 0.040 0.000 0.976 3 E CB 0.000 29.715 29.700 0.026 0.000 0.812 4 L N 1.133 122.381 121.223 0.041 0.000 2.093 4 L HA 0.104 4.443 4.340 -0.001 0.000 0.208 4 L C 0.547 177.384 176.870 -0.056 0.000 1.085 4 L CA 0.789 55.632 54.840 0.005 0.000 0.755 4 L CB 0.026 42.109 42.059 0.040 0.000 0.904 4 L HN 0.235 nan 8.230 nan 0.000 0.435 5 I N 0.386 120.943 120.570 -0.020 0.000 2.312 5 I HA 0.178 4.348 4.170 -0.001 0.000 0.290 5 I C 0.503 176.702 176.117 0.138 0.000 1.008 5 I CA 0.033 61.292 61.300 -0.068 0.000 1.226 5 I CB 0.763 38.665 38.000 -0.164 0.000 1.371 5 I HN 0.105 nan 8.210 nan 0.000 0.468 6 T N 1.215 115.826 114.554 0.095 0.000 2.922 6 T HA 0.329 4.678 4.350 -0.001 0.000 0.281 6 T C 1.018 175.858 174.700 0.233 0.000 1.005 6 T CA -0.578 61.621 62.100 0.167 0.000 0.982 6 T CB 1.918 70.830 68.868 0.074 0.000 1.158 6 T HN 0.630 nan 8.240 nan 0.000 0.566 7 E N 0.514 120.822 120.200 0.180 0.000 2.110 7 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 7 E C 0.016 176.705 176.600 0.147 0.000 0.988 7 E CA 0.788 57.303 56.400 0.192 0.000 0.804 7 E CB 0.074 29.831 29.700 0.096 0.000 0.745 7 E HN 0.529 nan 8.360 nan 0.000 0.458 8 N N 0.425 119.182 118.700 0.095 0.000 2.346 8 N HA 0.308 5.048 4.740 -0.001 0.000 0.289 8 N C -1.015 174.519 175.510 0.040 0.000 1.027 8 N CA -0.247 52.840 53.050 0.063 0.000 0.864 8 N CB 1.827 40.328 38.487 0.023 0.000 1.370 8 N HN 0.041 nan 8.380 nan 0.000 0.481 9 M N 1.089 120.729 119.600 0.066 0.000 2.550 9 M HA 0.374 4.853 4.480 -0.001 0.000 0.292 9 M C -0.805 175.512 176.300 0.028 0.000 1.221 9 M CA -0.700 54.649 55.300 0.081 0.000 0.873 9 M CB 2.883 35.541 32.600 0.097 0.000 1.727 9 M HN 0.340 nan 8.290 nan 0.000 0.459 10 H N 1.191 120.334 119.070 0.121 0.000 2.544 10 H HA 0.755 5.311 4.556 -0.001 0.000 0.342 10 H C -1.186 174.172 175.328 0.050 0.000 1.185 10 H CA -0.426 55.664 56.048 0.070 0.000 1.264 10 H CB 1.795 31.575 29.762 0.029 0.000 1.607 10 H HN 0.464 nan 8.280 nan 0.000 0.550 11 M N 0.650 120.311 119.600 0.101 0.000 2.575 11 M HA 0.410 4.889 4.480 -0.001 0.000 0.284 11 M C -0.930 175.327 176.300 -0.071 0.000 1.253 11 M CA -0.530 54.724 55.300 -0.077 0.000 0.861 11 M CB 2.650 35.122 32.600 -0.212 0.000 1.733 11 M HN 0.285 nan 8.290 nan 0.000 0.462 12 K N 1.268 121.577 120.400 -0.152 0.000 2.464 12 K HA 0.872 5.191 4.320 -0.001 0.000 0.253 12 K C -1.879 174.707 176.600 -0.024 0.000 0.933 12 K CA -0.744 55.521 56.287 -0.036 0.000 0.801 12 K CB 3.083 35.581 32.500 -0.002 0.000 1.271 12 K HN 0.762 nan 8.250 nan 0.000 0.430 13 L N 2.218 123.518 121.223 0.129 0.000 2.409 13 L HA 0.584 4.923 4.340 -0.001 0.000 0.262 13 L C -1.924 175.118 176.870 0.287 0.000 0.992 13 L CA -0.801 54.188 54.840 0.247 0.000 0.817 13 L CB 1.618 43.912 42.059 0.392 0.000 1.350 13 L HN 0.750 nan 8.230 nan 0.000 0.411 14 Y N 5.120 125.503 120.300 0.137 0.000 2.391 14 Y HA 0.661 5.210 4.550 -0.001 0.000 0.341 14 Y C -1.024 174.916 175.900 0.068 0.000 0.965 14 Y CA -0.772 57.390 58.100 0.104 0.000 1.067 14 Y CB 1.852 40.346 38.460 0.057 0.000 1.199 14 Y HN 0.707 nan 8.280 nan 0.000 0.450 15 M N 6.012 125.264 119.600 -0.581 0.000 2.393 15 M HA 0.472 4.952 4.480 -0.001 0.000 0.299 15 M C -2.003 173.924 176.300 -0.622 0.000 1.103 15 M CA -0.387 54.665 55.300 -0.415 0.000 0.910 15 M CB 2.053 34.532 32.600 -0.202 0.000 1.659 15 M HN 0.872 nan 8.290 nan 0.000 0.445 16 E N 2.908 122.845 120.200 -0.439 0.000 2.340 16 E HA 0.822 5.171 4.350 -0.001 0.000 0.273 16 E C -1.188 175.090 176.600 -0.536 0.000 0.891 16 E CA -0.627 55.491 56.400 -0.470 0.000 0.757 16 E CB 2.582 32.167 29.700 -0.191 0.000 1.231 16 E HN 0.948 nan 8.360 nan 0.000 0.439 17 G N 0.976 109.250 108.800 -0.878 0.000 2.435 17 G HA2 0.383 4.342 3.960 -0.001 0.000 0.296 17 G HA3 0.383 4.342 3.960 -0.001 0.000 0.296 17 G C -1.348 173.286 174.900 -0.443 0.000 1.240 17 G CA -0.453 44.312 45.100 -0.559 0.000 0.872 17 G HN 0.422 nan 8.290 nan 0.000 0.480 18 T N -0.022 114.490 114.554 -0.070 0.000 2.991 18 T HA 0.583 4.933 4.350 -0.001 0.000 0.303 18 T C -1.165 173.593 174.700 0.096 0.000 1.015 18 T CA -0.274 61.848 62.100 0.036 0.000 1.007 18 T CB 1.784 70.584 68.868 -0.113 0.000 1.034 18 T HN 0.652 nan 8.240 nan 0.000 0.446 19 V N 4.164 124.129 119.914 0.085 0.000 2.487 19 V HA 0.395 4.514 4.120 -0.001 0.000 0.298 19 V C 0.062 176.108 176.094 -0.080 0.000 1.028 19 V CA -1.010 61.174 62.300 -0.194 0.000 0.860 19 V CB 1.462 32.696 31.823 -0.982 0.000 0.991 19 V HN 0.993 nan 8.190 nan 0.000 0.427 20 N N 5.018 123.717 118.700 -0.002 0.000 2.707 20 N HA -0.215 4.524 4.740 -0.001 0.000 0.253 20 N C 0.659 176.193 175.510 0.041 0.000 0.998 20 N CA 1.147 54.226 53.050 0.049 0.000 0.751 20 N CB -0.968 37.560 38.487 0.068 0.000 0.920 20 N HN 0.864 nan 8.380 nan 0.000 0.539 21 N N -2.638 116.054 118.700 -0.013 0.000 2.863 21 N HA -0.281 4.459 4.740 -0.001 0.000 0.245 21 N C -0.471 174.944 175.510 -0.159 0.000 1.001 21 N CA 1.143 54.137 53.050 -0.094 0.000 0.901 21 N CB -1.329 37.151 38.487 -0.012 0.000 1.124 21 N HN 0.740 nan 8.380 nan 0.000 0.582 22 H N 1.744 120.756 119.070 -0.098 0.000 2.652 22 H HA 0.149 4.705 4.556 -0.000 0.000 0.298 22 H C -0.059 175.307 175.328 0.062 0.000 1.076 22 H CA -0.026 56.035 56.048 0.021 0.000 1.360 22 H CB 0.459 30.328 29.762 0.179 0.000 1.421 22 H HN 0.149 nan 8.280 nan 0.000 0.464 23 H N 6.375 125.353 119.070 -0.154 0.000 2.582 23 H HA 0.123 4.679 4.556 -0.000 0.000 0.345 23 H C -0.101 175.262 175.328 0.058 0.000 1.104 23 H CA 0.197 56.216 56.048 -0.047 0.000 1.390 23 H CB 0.707 30.410 29.762 -0.098 0.000 1.461 23 H HN 0.547 nan 8.280 nan 0.000 0.551 24 F N -1.049 118.970 119.950 0.114 0.000 2.713 24 F HA 0.618 5.145 4.527 -0.000 0.000 0.311 24 F C -1.674 174.172 175.800 0.077 0.000 1.141 24 F CA -1.182 56.891 58.000 0.122 0.000 0.939 24 F CB 1.625 40.761 39.000 0.227 0.000 1.325 24 F HN 0.197 nan 8.300 nan 0.000 0.453 25 K N 1.622 122.115 120.400 0.155 0.000 2.464 25 K HA 0.755 5.074 4.320 -0.001 0.000 0.253 25 K C -1.876 174.821 176.600 0.161 0.000 0.933 25 K CA -0.704 55.565 56.287 -0.030 0.000 0.801 25 K CB 2.403 34.866 32.500 -0.062 0.000 1.271 25 K HN 0.845 nan 8.250 nan 0.000 0.430 26 C N 1.001 120.344 119.300 0.072 0.000 2.707 26 C HA 0.705 5.164 4.460 -0.001 0.000 0.313 26 C C -0.011 175.034 174.990 0.092 0.000 1.209 26 C CA -0.686 58.461 59.018 0.215 0.000 1.635 26 C CB 1.654 29.692 27.740 0.496 0.000 2.206 26 C HN 0.928 nan 8.230 nan 0.000 0.485 27 T N -0.468 114.201 114.554 0.192 0.000 2.907 27 T HA 0.898 5.247 4.350 -0.001 0.000 0.292 27 T C -0.567 174.274 174.700 0.234 0.000 1.043 27 T CA -0.353 61.875 62.100 0.213 0.000 1.003 27 T CB 1.724 70.718 68.868 0.210 0.000 1.084 27 T HN 1.154 nan 8.240 nan 0.000 0.483 28 S N 0.453 116.294 115.700 0.235 0.000 2.607 28 S HA 0.818 5.288 4.470 -0.001 0.000 0.273 28 S C -1.700 172.983 174.600 0.139 0.000 1.148 28 S CA -0.986 57.319 58.200 0.175 0.000 0.833 28 S CB 1.954 65.273 63.200 0.199 0.000 1.130 28 S HN 1.171 nan 8.310 nan 0.000 0.470 29 E N -0.015 120.243 120.200 0.097 0.000 2.383 29 E HA 0.868 5.218 4.350 -0.001 0.000 0.275 29 E C -0.158 176.479 176.600 0.061 0.000 0.918 29 E CA -0.840 55.607 56.400 0.079 0.000 0.764 29 E CB 1.261 31.009 29.700 0.080 0.000 1.252 29 E HN 1.108 nan 8.360 nan 0.000 0.449 30 G N 0.326 109.156 108.800 0.051 0.000 2.606 30 G HA2 0.637 4.596 3.960 -0.001 0.000 0.300 30 G HA3 0.637 4.596 3.960 -0.001 0.000 0.300 30 G C -1.573 173.324 174.900 -0.004 0.000 1.360 30 G CA -0.734 44.372 45.100 0.009 0.000 0.783 30 G HN 0.752 nan 8.290 nan 0.000 0.484 31 E N -1.051 119.097 120.200 -0.087 0.000 2.430 31 E HA 0.762 5.112 4.350 -0.001 0.000 0.279 31 E C -0.317 176.159 176.600 -0.205 0.000 1.003 31 E CA -0.541 55.772 56.400 -0.145 0.000 0.801 31 E CB 1.616 31.205 29.700 -0.186 0.000 1.313 31 E HN 1.613 nan 8.360 nan 0.000 0.459 32 G N 0.200 108.942 108.800 -0.096 0.000 2.561 32 G HA2 0.520 4.480 3.960 -0.001 0.000 0.310 32 G HA3 0.520 4.480 3.960 -0.001 0.000 0.310 32 G C -1.557 173.536 174.900 0.321 0.000 1.292 32 G CA -0.935 44.164 45.100 -0.002 0.000 0.811 32 G HN 0.273 nan 8.290 nan 0.000 0.482 33 K N 1.188 121.804 120.400 0.359 0.000 2.575 33 K HA 0.321 4.640 4.320 -0.001 0.000 0.236 33 K C -2.093 174.658 176.600 0.252 0.000 0.976 33 K CA -1.618 54.828 56.287 0.265 0.000 0.985 33 K CB 3.038 35.645 32.500 0.179 0.000 1.198 33 K HN 0.040 nan 8.250 nan 0.000 0.464 34 P HA -0.172 nan 4.420 nan 0.000 0.217 34 P C 0.381 177.476 177.300 -0.342 0.000 1.148 34 P CA 1.331 64.177 63.100 -0.423 0.000 0.828 34 P CB 0.105 31.306 31.700 -0.831 0.000 0.783 35 Y N -0.858 119.454 120.300 0.020 0.000 2.490 35 Y HA 0.056 4.606 4.550 -0.001 0.000 0.285 35 Y C 2.044 177.980 175.900 0.060 0.000 1.117 35 Y CA 0.623 58.748 58.100 0.041 0.000 1.262 35 Y CB -0.564 37.911 38.460 0.024 0.000 1.043 35 Y HN 0.034 nan 8.280 nan 0.000 0.553 36 E N -0.572 119.741 120.200 0.189 0.000 2.474 36 E HA 0.127 4.476 4.350 -0.001 0.000 0.194 36 E C 1.424 178.094 176.600 0.116 0.000 1.041 36 E CA 0.442 56.927 56.400 0.142 0.000 0.874 36 E CB 0.144 29.924 29.700 0.134 0.000 0.914 36 E HN 0.478 nan 8.360 nan 0.000 0.498 37 G N 2.423 111.296 108.800 0.121 0.000 2.160 37 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.251 37 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.251 37 G C 0.313 175.266 174.900 0.088 0.000 1.008 37 G CA 0.707 45.870 45.100 0.106 0.000 0.724 37 G HN 0.327 nan 8.290 nan 0.000 0.514 38 T N -2.415 112.206 114.554 0.112 0.000 2.885 38 T HA 0.789 5.138 4.350 -0.001 0.000 0.285 38 T C -0.570 174.087 174.700 -0.071 0.000 1.019 38 T CA 0.149 62.248 62.100 -0.002 0.000 1.010 38 T CB 2.447 71.375 68.868 0.101 0.000 1.022 38 T HN 1.387 nan 8.240 nan 0.000 0.466 39 Q N 0.169 119.771 119.800 -0.331 0.000 2.527 39 Q HA 0.608 4.948 4.340 -0.001 0.000 0.280 39 Q C -1.810 173.999 176.000 -0.317 0.000 0.977 39 Q CA -1.016 54.551 55.803 -0.393 0.000 0.837 39 Q CB 1.584 29.905 28.738 -0.696 0.000 1.454 39 Q HN 0.576 nan 8.270 nan 0.000 0.387 40 T N 2.358 116.812 114.554 -0.167 0.000 2.861 40 T HA 0.634 4.983 4.350 -0.001 0.000 0.287 40 T C -0.953 173.706 174.700 -0.068 0.000 1.003 40 T CA -0.649 61.433 62.100 -0.029 0.000 0.977 40 T CB 1.243 70.153 68.868 0.070 0.000 0.996 40 T HN 0.479 nan 8.240 nan 0.000 0.448 41 M N 2.659 122.230 119.600 -0.048 0.000 2.393 41 M HA 0.488 4.967 4.480 -0.001 0.000 0.316 41 M C -0.471 175.764 176.300 -0.107 0.000 1.087 41 M CA -0.675 54.597 55.300 -0.046 0.000 0.937 41 M CB 2.088 34.678 32.600 -0.016 0.000 1.668 41 M HN 0.455 nan 8.290 nan 0.000 0.438 42 R N 3.167 123.616 120.500 -0.085 0.000 2.310 42 R HA 0.754 5.093 4.340 -0.001 0.000 0.324 42 R C -0.920 175.273 176.300 -0.178 0.000 0.955 42 R CA -0.374 55.630 56.100 -0.159 0.000 0.830 42 R CB 1.495 31.828 30.300 0.056 0.000 1.154 42 R HN 0.601 nan 8.270 nan 0.000 0.458 43 I N 2.631 122.948 120.570 -0.422 0.000 2.509 43 I HA 0.371 4.541 4.170 -0.001 0.000 0.293 43 I C -0.370 175.629 176.117 -0.197 0.000 1.020 43 I CA -0.790 60.340 61.300 -0.284 0.000 1.088 43 I CB 2.091 39.797 38.000 -0.490 0.000 1.267 43 I HN 0.303 nan 8.210 nan 0.000 0.430 44 K N 4.789 125.215 120.400 0.044 0.000 2.345 44 K HA 0.561 4.881 4.320 -0.001 0.000 0.255 44 K C -1.181 175.523 176.600 0.173 0.000 0.934 44 K CA -0.817 55.546 56.287 0.126 0.000 0.801 44 K CB 2.735 35.336 32.500 0.169 0.000 1.137 44 K HN 0.248 nan 8.250 nan 0.000 0.424 45 V N 4.004 124.020 119.914 0.171 0.000 2.405 45 V HA -0.000 4.119 4.120 -0.001 0.000 0.264 45 V C 1.085 177.281 176.094 0.169 0.000 1.048 45 V CA -0.131 62.297 62.300 0.213 0.000 0.966 45 V CB 0.787 32.720 31.823 0.182 0.000 1.015 45 V HN 0.752 nan 8.190 nan 0.000 0.477 46 V N 1.267 121.285 119.914 0.174 0.000 3.661 46 V HA 0.438 4.557 4.120 -0.001 0.000 0.271 46 V C 0.515 176.690 176.094 0.134 0.000 1.315 46 V CA 0.441 62.825 62.300 0.141 0.000 1.072 46 V CB -0.110 31.797 31.823 0.140 0.000 0.830 46 V HN 0.805 nan 8.190 nan 0.000 0.443 47 E N 0.152 120.448 120.200 0.160 0.000 2.308 47 E HA 0.550 4.900 4.350 -0.001 0.000 0.275 47 E C 0.391 177.118 176.600 0.212 0.000 0.890 47 E CA -0.359 56.131 56.400 0.150 0.000 0.754 47 E CB 1.799 31.569 29.700 0.117 0.000 1.207 47 E HN 0.383 nan 8.360 nan 0.000 0.426 48 G N 1.937 110.850 108.800 0.188 0.000 2.143 48 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.248 48 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.248 48 G C 0.374 175.474 174.900 0.333 0.000 0.991 48 G CA -0.019 45.246 45.100 0.275 0.000 0.689 48 G HN 0.704 nan 8.290 nan 0.000 0.522 49 G N 0.106 109.016 108.800 0.183 0.000 2.425 49 G HA2 0.735 4.695 3.960 -0.001 0.000 0.302 49 G HA3 0.735 4.695 3.960 -0.001 0.000 0.302 49 G C -1.246 173.689 174.900 0.058 0.000 1.159 49 G CA -0.548 44.606 45.100 0.090 0.000 0.865 49 G HN 0.324 nan 8.290 nan 0.000 0.515 50 P HA 0.274 nan 4.420 nan 0.000 0.275 50 P C -0.195 177.004 177.300 -0.168 0.000 1.228 50 P CA -0.433 62.625 63.100 -0.070 0.000 0.786 50 P CB 1.236 32.889 31.700 -0.079 0.000 0.927 51 L N 4.212 125.253 121.223 -0.303 0.000 2.426 51 L HA 0.157 4.496 4.340 -0.001 0.000 0.271 51 L C -1.082 175.395 176.870 -0.655 0.000 1.169 51 L CA -1.490 52.965 54.840 -0.642 0.000 0.836 51 L CB 0.266 41.613 42.059 -1.187 0.000 1.112 51 L HN 0.321 nan 8.230 nan 0.000 0.465 52 P HA 0.009 nan 4.420 nan 0.000 0.253 52 P C -0.676 176.513 177.300 -0.186 0.000 1.281 52 P CA 0.486 63.382 63.100 -0.340 0.000 0.792 52 P CB -0.249 31.284 31.700 -0.279 0.000 1.193 53 F N -2.460 117.346 119.950 -0.240 0.000 2.629 53 F HA 0.802 5.328 4.527 -0.001 0.000 0.316 53 F C -0.410 175.272 175.800 -0.196 0.000 1.081 53 F CA -2.462 55.391 58.000 -0.245 0.000 0.954 53 F CB 0.400 39.185 39.000 -0.358 0.000 1.337 53 F HN -0.243 nan 8.300 nan 0.000 0.474 54 A N 1.606 124.441 122.820 0.025 0.000 2.548 54 A HA 0.135 4.455 4.320 -0.001 0.000 0.247 54 A C 0.576 178.226 177.584 0.111 0.000 1.067 54 A CA -0.178 51.867 52.037 0.013 0.000 0.757 54 A CB -0.690 18.302 19.000 -0.015 0.000 0.996 54 A HN 0.961 nan 8.150 nan 0.000 0.504 55 F N 1.867 121.775 119.950 -0.069 0.000 2.250 55 F HA -0.189 4.338 4.527 -0.001 0.000 0.301 55 F C 1.574 177.465 175.800 0.150 0.000 1.077 55 F CA 2.141 60.144 58.000 0.005 0.000 1.348 55 F CB 0.115 39.078 39.000 -0.063 0.000 1.040 55 F HN 0.722 nan 8.300 nan 0.000 0.509 56 D N 0.914 121.492 120.400 0.296 0.000 2.203 56 D HA -0.251 4.388 4.640 -0.001 0.000 0.199 56 D C 2.229 178.839 176.300 0.515 0.000 0.997 56 D CA 1.954 56.161 54.000 0.346 0.000 0.863 56 D CB -0.542 40.251 40.800 -0.011 0.000 0.928 56 D HN 0.599 nan 8.370 nan 0.000 0.458 57 I N -2.328 118.416 120.570 0.290 0.000 3.001 57 I HA -0.072 4.097 4.170 -0.001 0.000 0.268 57 I C 1.673 177.911 176.117 0.201 0.000 1.267 57 I CA 0.737 62.230 61.300 0.322 0.000 1.472 57 I CB -0.191 37.781 38.000 -0.047 0.000 1.089 57 I HN -0.102 nan 8.210 nan 0.000 0.468 58 L N 0.854 122.117 121.223 0.068 0.000 2.585 58 L HA 0.304 4.643 4.340 -0.001 0.000 0.226 58 L C 2.838 179.823 176.870 0.191 0.000 1.113 58 L CA 0.480 55.322 54.840 0.002 0.000 0.876 58 L CB -0.318 41.588 42.059 -0.256 0.000 1.072 58 L HN 0.278 nan 8.230 nan 0.000 0.468 59 A N 0.884 123.887 122.820 0.304 0.000 1.917 59 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 59 A C 2.323 180.063 177.584 0.260 0.000 1.182 59 A CA 2.466 54.750 52.037 0.412 0.000 0.633 59 A CB -0.903 18.377 19.000 0.468 0.000 0.819 59 A HN 0.477 nan 8.150 nan 0.000 0.448 60 T N -3.452 111.119 114.554 0.029 0.000 3.160 60 T HA 0.097 4.446 4.350 -0.001 0.000 0.257 60 T C 1.375 176.032 174.700 -0.072 0.000 1.147 60 T CA 1.202 63.235 62.100 -0.112 0.000 1.064 60 T CB -0.066 68.627 68.868 -0.293 0.000 0.949 60 T HN 0.225 nan 8.240 nan 0.000 0.526 61 S N 0.197 115.921 115.700 0.040 0.000 2.535 61 S HA 0.378 4.847 4.470 -0.001 0.000 0.214 61 S C 0.103 174.682 174.600 -0.036 0.000 0.980 61 S CA -0.494 57.765 58.200 0.099 0.000 0.907 61 S CB -0.176 63.012 63.200 -0.019 0.000 0.790 61 S HN 0.503 nan 8.310 nan 0.000 0.510 67 K N 0.660 121.084 120.400 0.040 0.000 2.439 67 K HA 0.072 4.392 4.320 -0.001 0.000 0.197 67 K C 1.592 178.077 176.600 -0.192 0.000 1.041 67 K CA 0.921 56.969 56.287 -0.397 0.000 0.970 67 K CB -0.568 31.076 32.500 -1.425 0.000 0.773 67 K HN 0.550 nan 8.250 nan 0.000 0.479 68 T N 0.693 115.374 114.554 0.212 0.000 2.962 68 T HA -0.034 4.315 4.350 -0.001 0.000 0.270 68 T C 0.533 175.126 174.700 -0.178 0.000 1.088 68 T CA 0.726 62.897 62.100 0.119 0.000 1.127 68 T CB -0.174 68.784 68.868 0.151 0.000 0.883 68 T HN 0.066 nan 8.240 nan 0.000 0.493 69 F N 1.576 121.551 119.950 0.042 0.000 2.759 69 F HA 0.463 4.989 4.527 -0.001 0.000 0.322 69 F C 0.076 175.862 175.800 -0.023 0.000 1.199 69 F CA -0.823 57.173 58.000 -0.006 0.000 1.272 69 F CB -0.520 38.481 39.000 0.002 0.000 1.467 69 F HN 0.017 nan 8.300 nan 0.000 0.561 70 I N 0.671 121.303 120.570 0.103 0.000 2.436 70 I HA 0.198 4.367 4.170 -0.001 0.000 0.289 70 I C -0.030 176.145 176.117 0.098 0.000 1.010 70 I CA -1.088 60.252 61.300 0.066 0.000 1.098 70 I CB 1.501 39.520 38.000 0.030 0.000 1.266 70 I HN -0.007 nan 8.210 nan 0.000 0.434 71 N N 5.153 123.877 118.700 0.040 0.000 2.406 71 N HA -0.005 4.734 4.740 -0.001 0.000 0.274 71 N C -0.578 174.934 175.510 0.003 0.000 1.249 71 N CA 0.162 53.251 53.050 0.065 0.000 0.951 71 N CB -0.045 38.477 38.487 0.058 0.000 1.241 71 N HN 0.377 nan 8.380 nan 0.000 0.485 72 H N 1.234 120.318 119.070 0.024 0.000 3.004 72 H HA 0.138 4.693 4.556 -0.001 0.000 0.267 72 H C 0.612 175.918 175.328 -0.037 0.000 1.165 72 H CA -0.140 55.888 56.048 -0.033 0.000 1.450 72 H CB 0.182 29.900 29.762 -0.074 0.000 1.488 72 H HN 0.502 nan 8.280 nan 0.000 0.478 73 T N 0.281 114.826 114.554 -0.014 0.000 2.788 73 T HA 0.110 4.460 4.350 -0.001 0.000 0.280 73 T C 0.533 175.215 174.700 -0.030 0.000 0.984 73 T CA -0.938 61.161 62.100 -0.003 0.000 0.972 73 T CB 0.790 69.656 68.868 -0.004 0.000 1.039 73 T HN 0.816 nan 8.240 nan 0.000 0.530 74 Q N -0.537 119.274 119.800 0.018 0.000 2.480 74 Q HA -0.222 4.117 4.340 -0.001 0.000 0.265 74 Q C 1.088 177.136 176.000 0.080 0.000 1.072 74 Q CA 0.614 56.456 55.803 0.065 0.000 1.018 74 Q CB -2.529 26.281 28.738 0.120 0.000 1.433 74 Q HN 1.768 nan 8.270 nan 0.000 0.513 75 G N 0.264 109.089 108.800 0.043 0.000 2.187 75 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.261 75 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.261 75 G C 0.330 175.240 174.900 0.016 0.000 1.000 75 G CA 0.458 45.582 45.100 0.040 0.000 0.718 75 G HN 0.560 nan 8.290 nan 0.000 0.519 76 I N 1.674 122.199 120.570 -0.074 0.000 2.828 76 I HA 0.070 4.240 4.170 -0.001 0.000 0.292 76 I C -1.411 174.602 176.117 -0.172 0.000 1.206 76 I CA -1.156 60.016 61.300 -0.214 0.000 1.420 76 I CB 0.363 38.024 38.000 -0.564 0.000 1.368 76 I HN -0.048 nan 8.210 nan 0.000 0.556 77 P HA -0.048 nan 4.420 nan 0.000 0.264 77 P C -0.656 176.476 177.300 -0.279 0.000 1.193 77 P CA 0.076 63.089 63.100 -0.145 0.000 0.763 77 P CB 0.386 32.039 31.700 -0.079 0.000 0.810 78 D N 3.062 123.275 120.400 -0.312 0.000 2.467 78 D HA 0.075 4.714 4.640 -0.001 0.000 0.220 78 D C 0.617 176.693 176.300 -0.373 0.000 1.103 78 D CA -0.564 53.102 54.000 -0.556 0.000 0.886 78 D CB -0.048 40.462 40.800 -0.483 0.000 1.025 78 D HN 0.179 nan 8.370 nan 0.000 0.514 79 F N 3.489 123.055 119.950 -0.640 0.000 2.161 79 F HA -0.182 4.344 4.527 -0.001 0.000 0.300 79 F C 1.125 176.488 175.800 -0.727 0.000 1.089 79 F CA 1.590 59.170 58.000 -0.701 0.000 1.282 79 F CB -0.064 38.366 39.000 -0.949 0.000 1.010 79 F HN 0.321 nan 8.300 nan 0.000 0.485 80 F N 0.416 120.190 119.950 -0.294 0.000 2.074 80 F HA -0.074 4.452 4.527 -0.001 0.000 0.293 80 F C 2.369 178.107 175.800 -0.103 0.000 1.116 80 F CA 1.295 59.015 58.000 -0.465 0.000 1.212 80 F CB -0.820 37.912 39.000 -0.447 0.000 0.998 80 F HN -0.298 nan 8.300 nan 0.000 0.471 81 K N 0.256 120.745 120.400 0.149 0.000 2.147 81 K HA -0.188 4.131 4.320 -0.001 0.000 0.205 81 K C 1.938 178.648 176.600 0.184 0.000 1.049 81 K CA 1.253 57.689 56.287 0.249 0.000 0.936 81 K CB -0.363 32.170 32.500 0.056 0.000 0.722 81 K HN 0.407 nan 8.250 nan 0.000 0.446 82 Q N 0.112 119.889 119.800 -0.040 0.000 2.291 82 Q HA -0.062 4.277 4.340 -0.001 0.000 0.206 82 Q C 1.741 177.655 176.000 -0.144 0.000 0.976 82 Q CA 0.934 56.681 55.803 -0.092 0.000 0.875 82 Q CB 0.125 28.755 28.738 -0.181 0.000 0.927 82 Q HN 0.160 nan 8.270 nan 0.000 0.450 83 S N -0.089 115.450 115.700 -0.269 0.000 2.522 83 S HA 0.030 4.499 4.470 -0.001 0.000 0.227 83 S C 0.171 174.551 174.600 -0.366 0.000 0.986 83 S CA 0.184 58.147 58.200 -0.395 0.000 0.929 83 S CB 0.043 62.963 63.200 -0.466 0.000 0.769 83 S HN 0.170 nan 8.310 nan 0.000 0.529 84 F N 2.197 122.167 119.950 0.033 0.000 2.410 84 F HA 0.244 4.770 4.527 -0.001 0.000 0.334 84 F C -1.008 174.799 175.800 0.010 0.000 1.134 84 F CA -2.063 55.959 58.000 0.037 0.000 1.227 84 F CB 0.327 39.358 39.000 0.051 0.000 1.194 84 F HN -0.058 nan 8.300 nan 0.000 0.571 85 P HA -0.045 nan 4.420 nan 0.000 0.236 85 P C 0.571 177.978 177.300 0.178 0.000 1.177 85 P CA 0.989 64.236 63.100 0.244 0.000 0.773 85 P CB 0.234 32.013 31.700 0.132 0.000 0.878 86 E N 0.323 120.547 120.200 0.039 0.000 2.106 86 E HA 0.131 4.480 4.350 -0.001 0.000 0.192 86 E C 1.399 177.951 176.600 -0.081 0.000 0.984 86 E CA 1.292 57.681 56.400 -0.018 0.000 0.806 86 E CB -0.689 28.980 29.700 -0.050 0.000 0.750 86 E HN 0.318 nan 8.360 nan 0.000 0.458 87 G N -0.473 108.151 108.800 -0.293 0.000 2.587 87 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.212 87 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.212 87 G C -0.474 174.275 174.900 -0.253 0.000 1.327 87 G CA -0.441 44.340 45.100 -0.532 0.000 0.898 87 G HN 0.353 nan 8.290 nan 0.000 0.551 88 F N -2.320 117.523 119.950 -0.178 0.000 2.745 88 F HA 0.918 5.445 4.527 -0.001 0.000 0.316 88 F C 0.105 175.959 175.800 0.090 0.000 1.155 88 F CA -0.297 57.689 58.000 -0.024 0.000 0.937 88 F CB 1.342 40.376 39.000 0.056 0.000 1.361 88 F HN 1.263 nan 8.300 nan 0.000 0.472 89 T N -1.444 113.345 114.554 0.391 0.000 2.916 89 T HA 0.726 5.075 4.350 -0.001 0.000 0.292 89 T C -1.525 173.476 174.700 0.501 0.000 1.064 89 T CA -0.645 61.585 62.100 0.216 0.000 1.011 89 T CB 2.232 71.144 68.868 0.074 0.000 1.152 89 T HN 1.250 nan 8.240 nan 0.000 0.510 90 W N 0.354 121.782 121.300 0.213 0.000 3.127 90 W HA 0.787 5.447 4.660 -0.000 0.000 0.330 90 W C -1.660 174.836 176.519 -0.038 0.000 1.187 90 W CA -0.932 56.468 57.345 0.091 0.000 1.198 90 W CB 1.429 30.980 29.460 0.152 0.000 1.408 90 W HN 0.902 nan 8.180 nan 0.000 0.529 91 E N 2.483 122.835 120.200 0.254 0.000 2.246 91 E HA 0.477 4.826 4.350 -0.001 0.000 0.266 91 E C -1.369 175.322 176.600 0.151 0.000 0.880 91 E CA -0.675 55.815 56.400 0.150 0.000 0.762 91 E CB 2.755 32.472 29.700 0.028 0.000 1.180 91 E HN 0.515 nan 8.360 nan 0.000 0.416 92 R N 3.089 123.718 120.500 0.215 0.000 2.744 92 R HA 0.642 4.981 4.340 -0.001 0.000 0.279 92 R C -1.942 174.395 176.300 0.063 0.000 0.977 92 R CA -0.791 55.362 56.100 0.088 0.000 0.906 92 R CB 2.086 32.430 30.300 0.074 0.000 1.197 92 R HN 0.346 nan 8.270 nan 0.000 0.463 93 V N 3.322 123.240 119.914 0.006 0.000 2.444 93 V HA 0.488 4.607 4.120 -0.001 0.000 0.294 93 V C -1.134 174.952 176.094 -0.012 0.000 1.022 93 V CA -0.179 62.130 62.300 0.015 0.000 0.850 93 V CB 2.071 33.897 31.823 0.005 0.000 0.992 93 V HN 0.877 nan 8.190 nan 0.000 0.426 94 T N 5.103 119.668 114.554 0.019 0.000 2.756 94 T HA 0.424 4.773 4.350 -0.001 0.000 0.290 94 T C -0.172 174.532 174.700 0.006 0.000 0.985 94 T CA -0.149 61.935 62.100 -0.028 0.000 0.955 94 T CB 0.933 69.803 68.868 0.003 0.000 0.930 94 T HN 0.758 nan 8.240 nan 0.000 0.451 95 T N 4.159 118.665 114.554 -0.081 0.000 2.772 95 T HA 0.396 4.746 4.350 -0.001 0.000 0.288 95 T C -0.523 174.121 174.700 -0.093 0.000 0.994 95 T CA -0.457 61.622 62.100 -0.036 0.000 0.951 95 T CB 0.139 68.986 68.868 -0.035 0.000 0.933 95 T HN 0.371 nan 8.240 nan 0.000 0.447 96 Y N 1.503 121.787 120.300 -0.027 0.000 2.304 96 Y HA 0.165 4.714 4.550 -0.001 0.000 0.327 96 Y C 1.798 177.691 175.900 -0.011 0.000 1.209 96 Y CA -0.500 57.611 58.100 0.018 0.000 1.299 96 Y CB 0.699 39.170 38.460 0.020 0.000 1.249 96 Y HN 0.685 nan 8.280 nan 0.000 0.519 97 E N 0.599 120.882 120.200 0.138 0.000 2.478 97 E HA -0.138 4.212 4.350 -0.001 0.000 0.198 97 E C 0.293 176.935 176.600 0.071 0.000 1.046 97 E CA 0.881 57.327 56.400 0.077 0.000 0.870 97 E CB 0.079 29.818 29.700 0.065 0.000 0.818 97 E HN 0.639 nan 8.360 nan 0.000 0.527 98 D N -1.247 119.211 120.400 0.096 0.000 2.424 98 D HA 0.088 4.727 4.640 -0.001 0.000 0.220 98 D C 1.166 177.461 176.300 -0.009 0.000 1.150 98 D CA 0.414 54.442 54.000 0.047 0.000 0.831 98 D CB 0.559 41.395 40.800 0.059 0.000 0.981 98 D HN 0.141 nan 8.370 nan 0.000 0.500 99 G N -0.593 108.191 108.800 -0.028 0.000 2.284 99 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.216 99 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.216 99 G C 0.745 175.497 174.900 -0.247 0.000 1.009 99 G CA -0.147 44.893 45.100 -0.100 0.000 0.625 99 G HN 0.761 nan 8.290 nan 0.000 0.501 100 G N -0.157 108.364 108.800 -0.464 0.000 2.432 100 G HA2 0.538 4.497 3.960 -0.001 0.000 0.239 100 G HA3 0.538 4.497 3.960 -0.001 0.000 0.239 100 G C -0.264 174.234 174.900 -0.670 0.000 1.291 100 G CA 0.673 44.995 45.100 -1.298 0.000 0.863 100 G HN 1.126 nan 8.290 nan 0.000 0.560 101 V N 3.343 122.918 119.914 -0.564 0.000 2.483 101 V HA 0.385 4.505 4.120 -0.001 0.000 0.297 101 V C -0.202 175.961 176.094 0.115 0.000 1.027 101 V CA -0.639 61.610 62.300 -0.084 0.000 0.855 101 V CB 1.603 33.391 31.823 -0.057 0.000 0.995 101 V HN 0.683 nan 8.190 nan 0.000 0.424 102 L N 5.770 127.160 121.223 0.279 0.000 2.316 102 L HA 0.694 5.034 4.340 -0.001 0.000 0.280 102 L C 0.393 177.367 176.870 0.172 0.000 1.006 102 L CA 0.053 55.071 54.840 0.298 0.000 0.836 102 L CB 1.731 44.039 42.059 0.415 0.000 1.221 102 L HN 0.856 nan 8.230 nan 0.000 0.418 103 T N 2.129 116.756 114.554 0.121 0.000 2.829 103 T HA 0.876 5.225 4.350 -0.001 0.000 0.282 103 T C -0.257 174.495 174.700 0.087 0.000 0.990 103 T CA -0.454 61.698 62.100 0.087 0.000 1.028 103 T CB 1.776 70.675 68.868 0.051 0.000 0.951 103 T HN 0.729 nan 8.240 nan 0.000 0.460 104 A N 2.688 125.575 122.820 0.112 0.000 2.486 104 A HA 0.855 5.174 4.320 -0.001 0.000 0.300 104 A C 0.025 177.589 177.584 -0.034 0.000 1.048 104 A CA -0.957 51.128 52.037 0.081 0.000 0.696 104 A CB 1.652 20.802 19.000 0.250 0.000 1.278 104 A HN 1.299 nan 8.150 nan 0.000 0.405 105 T N -0.420 113.988 114.554 -0.244 0.000 2.876 105 T HA 0.763 5.112 4.350 -0.001 0.000 0.289 105 T C -0.848 173.464 174.700 -0.647 0.000 1.014 105 T CA -0.676 61.205 62.100 -0.365 0.000 0.986 105 T CB 1.908 70.663 68.868 -0.188 0.000 1.021 105 T HN 0.744 nan 8.240 nan 0.000 0.458 106 Q N 1.371 120.630 119.800 -0.902 0.000 2.359 106 Q HA 0.410 4.750 4.340 -0.001 0.000 0.274 106 Q C -2.113 173.541 176.000 -0.576 0.000 1.074 106 Q CA -0.456 54.754 55.803 -0.987 0.000 0.810 106 Q CB 2.921 30.399 28.738 -2.100 0.000 1.342 106 Q HN 0.973 nan 8.270 nan 0.000 0.427 107 D N 0.556 120.748 120.400 -0.347 0.000 2.375 107 D HA 0.465 5.104 4.640 -0.001 0.000 0.247 107 D C -1.379 174.830 176.300 -0.151 0.000 1.061 107 D CA -0.062 53.814 54.000 -0.206 0.000 0.834 107 D CB 1.578 42.310 40.800 -0.112 0.000 1.247 107 D HN 0.252 nan 8.370 nan 0.000 0.489 108 T N 2.314 116.730 114.554 -0.229 0.000 2.786 108 T HA 0.563 4.912 4.350 -0.001 0.000 0.283 108 T C -0.564 174.097 174.700 -0.065 0.000 0.992 108 T CA -0.673 61.336 62.100 -0.152 0.000 0.954 108 T CB 1.038 69.495 68.868 -0.685 0.000 0.934 108 T HN 0.435 nan 8.240 nan 0.000 0.440 109 S N 2.989 118.761 115.700 0.121 0.000 2.709 109 S HA 0.888 5.358 4.470 -0.001 0.000 0.302 109 S C -1.313 173.425 174.600 0.231 0.000 1.127 109 S CA -0.994 57.300 58.200 0.158 0.000 0.905 109 S CB 1.620 64.865 63.200 0.075 0.000 1.151 109 S HN 0.469 nan 8.310 nan 0.000 0.510 110 L N 1.139 122.485 121.223 0.204 0.000 2.409 110 L HA 0.762 5.101 4.340 -0.001 0.000 0.272 110 L C -1.251 175.653 176.870 0.058 0.000 0.980 110 L CA -0.193 54.710 54.840 0.105 0.000 0.826 110 L CB 1.934 44.048 42.059 0.090 0.000 1.268 110 L HN 0.971 nan 8.230 nan 0.000 0.407 111 Q N 3.234 123.045 119.800 0.019 0.000 2.274 111 Q HA 0.470 4.810 4.340 -0.001 0.000 0.268 111 Q C -1.023 174.977 176.000 -0.001 0.000 1.015 111 Q CA -0.146 55.664 55.803 0.011 0.000 0.775 111 Q CB 1.394 30.136 28.738 0.007 0.000 1.256 111 Q HN 0.652 nan 8.270 nan 0.000 0.442 112 D N 3.782 124.182 120.400 0.001 0.000 2.708 112 D HA -0.195 4.445 4.640 -0.001 0.000 0.236 112 D C 0.564 176.865 176.300 0.002 0.000 1.146 112 D CA 1.917 55.916 54.000 -0.002 0.000 0.662 112 D CB -1.192 39.602 40.800 -0.009 0.000 1.059 112 D HN 1.163 nan 8.370 nan 0.000 0.428 113 G N -0.915 107.884 108.800 -0.003 0.000 2.166 113 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.260 113 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.260 113 G C 0.537 175.451 174.900 0.023 0.000 0.986 113 G CA 0.499 45.600 45.100 0.002 0.000 0.683 113 G HN 0.816 nan 8.290 nan 0.000 0.527 114 C N 0.955 120.260 119.300 0.007 0.000 2.303 114 C HA 0.741 5.201 4.460 -0.001 0.000 0.326 114 C C 0.944 175.916 174.990 -0.031 0.000 1.285 114 C CA -1.358 57.671 59.018 0.017 0.000 1.675 114 C CB -0.201 27.540 27.740 0.001 0.000 2.289 114 C HN 0.418 nan 8.230 nan 0.000 0.512 115 L N 6.804 127.999 121.223 -0.047 0.000 2.416 115 L HA 0.424 4.763 4.340 -0.001 0.000 0.272 115 L C 0.016 176.724 176.870 -0.269 0.000 1.161 115 L CA 0.241 55.014 54.840 -0.112 0.000 0.845 115 L CB 0.442 42.480 42.059 -0.035 0.000 1.119 115 L HN 0.483 nan 8.230 nan 0.000 0.464 116 I N 3.763 124.240 120.570 -0.155 0.000 2.410 116 I HA 0.280 4.450 4.170 -0.001 0.000 0.286 116 I C -0.766 175.408 176.117 0.095 0.000 1.009 116 I CA -0.567 60.674 61.300 -0.100 0.000 1.111 116 I CB 1.231 39.232 38.000 0.002 0.000 1.262 116 I HN 0.314 nan 8.210 nan 0.000 0.443 117 Y N 4.004 124.356 120.300 0.086 0.000 2.341 117 Y HA 0.427 4.977 4.550 -0.001 0.000 0.337 117 Y C 0.398 176.326 175.900 0.047 0.000 1.014 117 Y CA -1.720 56.413 58.100 0.055 0.000 1.111 117 Y CB 1.319 39.843 38.460 0.108 0.000 1.194 117 Y HN 0.496 nan 8.280 nan 0.000 0.462 118 N N 1.693 120.482 118.700 0.148 0.000 2.399 118 N HA 0.696 5.436 4.740 -0.001 0.000 0.280 118 N C -1.970 173.507 175.510 -0.055 0.000 1.008 118 N CA -0.382 52.721 53.050 0.088 0.000 0.894 118 N CB 1.337 39.860 38.487 0.061 0.000 1.273 118 N HN 0.295 nan 8.380 nan 0.000 0.486 119 V N 2.546 122.422 119.914 -0.064 0.000 2.656 119 V HA 0.524 4.644 4.120 -0.001 0.000 0.307 119 V C -0.457 175.538 176.094 -0.166 0.000 1.051 119 V CA -0.867 61.312 62.300 -0.201 0.000 0.893 119 V CB 1.847 33.535 31.823 -0.225 0.000 0.999 119 V HN 0.537 nan 8.190 nan 0.000 0.426 120 K N 4.656 124.946 120.400 -0.184 0.000 2.292 120 K HA 0.704 5.023 4.320 -0.001 0.000 0.257 120 K C -1.434 175.093 176.600 -0.120 0.000 0.940 120 K CA -0.704 55.497 56.287 -0.143 0.000 0.811 120 K CB 2.273 34.707 32.500 -0.109 0.000 1.120 120 K HN 0.410 nan 8.250 nan 0.000 0.428 121 I N 2.480 122.987 120.570 -0.105 0.000 2.474 121 I HA 0.409 4.578 4.170 -0.001 0.000 0.294 121 I C -0.395 175.719 176.117 -0.005 0.000 1.005 121 I CA -0.664 60.623 61.300 -0.020 0.000 1.113 121 I CB 1.717 39.761 38.000 0.074 0.000 1.289 121 I HN 0.614 nan 8.210 nan 0.000 0.436 122 R N 3.212 123.731 120.500 0.031 0.000 2.502 122 R HA 0.638 4.977 4.340 -0.001 0.000 0.298 122 R C -0.654 175.695 176.300 0.081 0.000 1.018 122 R CA -0.419 55.705 56.100 0.041 0.000 0.899 122 R CB 1.809 32.124 30.300 0.025 0.000 1.181 122 R HN 0.889 nan 8.270 nan 0.000 0.444 123 G N 2.956 111.809 108.800 0.089 0.000 2.416 123 G HA2 0.536 4.495 3.960 -0.001 0.000 0.324 123 G HA3 0.536 4.495 3.960 -0.001 0.000 0.324 123 G C -0.840 174.182 174.900 0.202 0.000 1.194 123 G CA -0.432 44.795 45.100 0.212 0.000 0.922 123 G HN 0.468 nan 8.290 nan 0.000 0.467 124 V N 0.338 120.364 119.914 0.187 0.000 3.078 124 V HA 0.765 4.884 4.120 -0.001 0.000 0.311 124 V C 0.401 176.459 176.094 -0.060 0.000 1.138 124 V CA -0.967 61.378 62.300 0.076 0.000 1.007 124 V CB 1.703 33.538 31.823 0.019 0.000 1.045 124 V HN 0.939 nan 8.190 nan 0.000 0.432 125 N N 0.005 118.686 118.700 -0.031 0.000 2.782 125 N HA -0.208 4.531 4.740 -0.001 0.000 0.251 125 N C -0.767 174.619 175.510 -0.207 0.000 1.101 125 N CA 0.952 53.936 53.050 -0.110 0.000 0.764 125 N CB -1.658 36.744 38.487 -0.141 0.000 1.122 125 N HN 0.775 nan 8.380 nan 0.000 0.561 126 F N 1.506 121.413 119.950 -0.071 0.000 2.541 126 F HA 0.231 4.757 4.527 -0.001 0.000 0.378 126 F C -1.230 174.535 175.800 -0.059 0.000 1.068 126 F CA -1.234 56.708 58.000 -0.096 0.000 1.199 126 F CB 0.317 39.225 39.000 -0.155 0.000 1.091 126 F HN 0.016 nan 8.300 nan 0.000 0.555 127 P HA -0.007 nan 4.420 nan 0.000 0.267 127 P C 0.444 177.779 177.300 0.058 0.000 1.205 127 P CA 0.039 63.164 63.100 0.041 0.000 0.765 127 P CB 1.150 32.862 31.700 0.020 0.000 0.828 128 S N 2.572 118.298 115.700 0.043 0.000 2.419 128 S HA -0.184 4.286 4.470 -0.001 0.000 0.233 128 S C 1.020 175.636 174.600 0.027 0.000 1.016 128 S CA 1.280 59.503 58.200 0.038 0.000 0.974 128 S CB -0.972 62.246 63.200 0.030 0.000 0.786 128 S HN 0.500 nan 8.310 nan 0.000 0.492 129 N N 1.323 120.036 118.700 0.022 0.000 2.235 129 N HA 0.341 5.081 4.740 -0.001 0.000 0.209 129 N C 0.557 176.076 175.510 0.016 0.000 1.122 129 N CA 0.158 53.217 53.050 0.015 0.000 0.845 129 N CB 0.583 39.076 38.487 0.010 0.000 1.004 129 N HN 0.505 nan 8.380 nan 0.000 0.499 130 G N 1.080 109.896 108.800 0.026 0.000 2.572 130 G HA2 0.149 4.109 3.960 -0.001 0.000 0.261 130 G HA3 0.149 4.109 3.960 -0.001 0.000 0.261 130 G C -1.362 173.549 174.900 0.019 0.000 1.197 130 G CA -1.004 44.114 45.100 0.030 0.000 0.870 130 G HN -0.063 nan 8.290 nan 0.000 0.548 131 P HA -0.074 nan 4.420 nan 0.000 0.223 131 P C 1.859 179.145 177.300 -0.023 0.000 1.151 131 P CA 0.369 63.462 63.100 -0.012 0.000 0.787 131 P CB 0.201 31.889 31.700 -0.020 0.000 0.788 132 V N 0.224 120.130 119.914 -0.014 0.000 2.270 132 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 132 V C 2.627 178.702 176.094 -0.032 0.000 1.043 132 V CA 1.779 64.046 62.300 -0.055 0.000 1.014 132 V CB -1.067 30.684 31.823 -0.120 0.000 0.645 132 V HN 0.029 nan 8.190 nan 0.000 0.447 133 M N -0.575 119.025 119.600 0.000 0.000 2.374 133 M HA -0.059 4.420 4.480 -0.001 0.000 0.264 133 M C 1.907 178.202 176.300 -0.008 0.000 1.067 133 M CA 1.254 56.561 55.300 0.011 0.000 1.103 133 M CB -1.019 31.604 32.600 0.038 0.000 1.402 133 M HN 0.347 nan 8.290 nan 0.000 0.444 134 Q N 0.652 120.445 119.800 -0.012 0.000 2.403 134 Q HA 0.089 4.429 4.340 -0.001 0.000 0.203 134 Q C 0.026 176.005 176.000 -0.036 0.000 0.932 134 Q CA 0.071 55.861 55.803 -0.022 0.000 0.945 134 Q CB 0.108 28.836 28.738 -0.016 0.000 1.045 134 Q HN 0.475 nan 8.270 nan 0.000 0.511 135 K N 1.008 121.383 120.400 -0.043 0.000 3.148 135 K HA -0.145 4.175 4.320 -0.001 0.000 0.267 135 K C -0.204 176.363 176.600 -0.054 0.000 0.996 135 K CA 0.350 56.605 56.287 -0.054 0.000 0.737 135 K CB -0.582 31.878 32.500 -0.067 0.000 1.308 135 K HN -0.020 nan 8.250 nan 0.000 0.470 136 K N 0.618 120.985 120.400 -0.054 0.000 2.832 136 K HA 0.066 4.385 4.320 -0.001 0.000 0.211 136 K C 0.344 176.898 176.600 -0.078 0.000 1.112 136 K CA 0.142 56.394 56.287 -0.058 0.000 1.108 136 K CB 0.872 33.344 32.500 -0.046 0.000 0.899 136 K HN 0.475 nan 8.250 nan 0.000 0.464 137 T N -2.486 112.013 114.554 -0.091 0.000 2.925 137 T HA 0.631 4.980 4.350 -0.001 0.000 0.285 137 T C 0.510 175.130 174.700 -0.134 0.000 1.021 137 T CA -0.742 61.278 62.100 -0.134 0.000 1.042 137 T CB 1.364 70.132 68.868 -0.167 0.000 1.037 137 T HN 0.116 nan 8.240 nan 0.000 0.481 138 L N 1.641 122.763 121.223 -0.169 0.000 3.393 138 L HA 0.530 4.869 4.340 -0.001 0.000 0.319 138 L C 1.059 177.843 176.870 -0.143 0.000 1.309 138 L CA -0.373 54.389 54.840 -0.131 0.000 0.962 138 L CB -0.124 41.869 42.059 -0.110 0.000 1.391 138 L HN 1.311 nan 8.230 nan 0.000 0.607 139 G N -0.447 108.214 108.800 -0.231 0.000 2.757 139 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.638 139 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.638 139 G C -1.206 173.507 174.900 -0.312 0.000 1.344 139 G CA -0.743 44.214 45.100 -0.237 0.000 0.855 139 G HN 0.143 nan 8.290 nan 0.000 0.537 140 W N 0.808 122.163 121.300 0.092 0.000 2.496 140 W HA 0.608 5.267 4.660 -0.001 0.000 0.327 140 W C 0.738 177.311 176.519 0.090 0.000 1.086 140 W CA -0.754 56.650 57.345 0.098 0.000 1.222 140 W CB 1.131 30.642 29.460 0.085 0.000 1.304 140 W HN 0.540 nan 8.180 nan 0.000 0.547 141 E N 1.359 121.772 120.200 0.355 0.000 2.410 141 E HA 0.295 4.644 4.350 -0.001 0.000 0.255 141 E C 0.301 177.021 176.600 0.200 0.000 1.194 141 E CA -0.159 56.381 56.400 0.232 0.000 0.955 141 E CB 0.330 30.133 29.700 0.171 0.000 0.988 141 E HN 0.506 nan 8.360 nan 0.000 0.461 142 A N 1.256 124.150 122.820 0.124 0.000 2.507 142 A HA 0.275 4.594 4.320 -0.001 0.000 0.235 142 A C 0.323 177.940 177.584 0.056 0.000 1.070 142 A CA 0.426 52.511 52.037 0.080 0.000 0.768 142 A CB 0.020 19.054 19.000 0.056 0.000 1.011 142 A HN 0.593 nan 8.150 nan 0.000 0.502 143 S N -0.210 115.503 115.700 0.021 0.000 2.607 143 S HA 0.788 5.258 4.470 -0.001 0.000 0.273 143 S C -0.617 173.974 174.600 -0.015 0.000 1.148 143 S CA -0.549 57.649 58.200 -0.004 0.000 0.833 143 S CB 1.675 64.853 63.200 -0.038 0.000 1.130 143 S HN 0.807 nan 8.310 nan 0.000 0.470 144 T N 1.387 115.933 114.554 -0.013 0.000 2.807 144 T HA 0.543 4.893 4.350 -0.001 0.000 0.279 144 T C -1.016 173.683 174.700 -0.001 0.000 0.993 144 T CA -0.490 61.612 62.100 0.004 0.000 0.970 144 T CB 1.428 70.310 68.868 0.023 0.000 0.950 144 T HN 0.730 nan 8.240 nan 0.000 0.441 145 E N 3.221 123.411 120.200 -0.015 0.000 2.179 145 E HA 0.516 4.866 4.350 -0.001 0.000 0.275 145 E C -0.844 175.737 176.600 -0.032 0.000 0.945 145 E CA -0.712 55.662 56.400 -0.044 0.000 0.792 145 E CB 1.213 30.851 29.700 -0.103 0.000 1.125 145 E HN 0.568 nan 8.360 nan 0.000 0.397 146 M N 5.511 125.102 119.600 -0.014 0.000 2.180 146 M HA 0.343 4.823 4.480 -0.001 0.000 0.350 146 M C -1.910 174.289 176.300 -0.168 0.000 1.125 146 M CA -0.639 54.603 55.300 -0.096 0.000 1.031 146 M CB 0.554 33.198 32.600 0.074 0.000 1.623 146 M HN 0.467 nan 8.290 nan 0.000 0.451 147 L N 6.432 127.400 121.223 -0.425 0.000 2.334 147 L HA 0.698 5.037 4.340 -0.001 0.000 0.273 147 L C -1.198 175.536 176.870 -0.227 0.000 1.013 147 L CA -0.477 54.103 54.840 -0.434 0.000 0.816 147 L CB 1.867 43.461 42.059 -0.775 0.000 1.278 147 L HN 0.713 nan 8.230 nan 0.000 0.431 148 Y N 0.809 120.985 120.300 -0.207 0.000 2.552 148 Y HA 0.739 5.288 4.550 -0.001 0.000 0.337 148 Y C -3.051 172.784 175.900 -0.107 0.000 1.094 148 Y CA -3.013 55.014 58.100 -0.123 0.000 1.028 148 Y CB 0.869 39.268 38.460 -0.101 0.000 1.321 148 Y HN 0.312 nan 8.280 nan 0.000 0.456 149 P HA 0.456 nan 4.420 nan 0.000 0.276 149 P C -0.960 176.351 177.300 0.017 0.000 1.230 149 P CA 0.155 63.221 63.100 -0.057 0.000 0.776 149 P CB 1.364 33.065 31.700 0.000 0.000 0.888 150 A N 2.364 125.149 122.820 -0.058 0.000 2.456 150 A HA 0.463 4.782 4.320 -0.001 0.000 0.288 150 A C -0.187 177.389 177.584 -0.013 0.000 1.042 150 A CA -0.375 51.667 52.037 0.009 0.000 0.738 150 A CB 0.486 19.507 19.000 0.036 0.000 1.266 150 A HN 0.496 nan 8.150 nan 0.000 0.407 151 D N 1.752 122.159 120.400 0.013 0.000 2.708 151 D HA -0.105 4.534 4.640 -0.001 0.000 0.236 151 D C 1.347 177.658 176.300 0.018 0.000 1.146 151 D CA 2.959 56.968 54.000 0.015 0.000 0.662 151 D CB -0.981 39.827 40.800 0.013 0.000 1.059 151 D HN 2.333 nan 8.370 nan 0.000 0.428 152 G N -2.128 106.684 108.800 0.021 0.000 2.189 152 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.267 152 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.267 152 G C 0.756 175.708 174.900 0.086 0.000 0.975 152 G CA 0.755 45.885 45.100 0.050 0.000 0.644 152 G HN 1.096 nan 8.290 nan 0.000 0.537 153 G N -1.438 107.369 108.800 0.012 0.000 2.938 153 G HA2 0.759 4.719 3.960 -0.001 0.000 0.258 153 G HA3 0.759 4.719 3.960 -0.001 0.000 0.258 153 G C -1.139 173.554 174.900 -0.346 0.000 1.356 153 G CA -0.650 44.418 45.100 -0.054 0.000 1.052 153 G HN 0.793 nan 8.290 nan 0.000 0.550 154 L N 0.065 120.958 121.223 -0.550 0.000 2.365 154 L HA 0.558 4.897 4.340 -0.001 0.000 0.273 154 L C -0.648 176.040 176.870 -0.304 0.000 1.000 154 L CA -0.807 53.705 54.840 -0.546 0.000 0.819 154 L CB 1.946 43.478 42.059 -0.877 0.000 1.284 154 L HN 0.359 nan 8.230 nan 0.000 0.418 155 E N 2.175 122.049 120.200 -0.542 0.000 2.214 155 E HA 0.703 5.053 4.350 -0.001 0.000 0.274 155 E C -0.468 175.830 176.600 -0.505 0.000 0.977 155 E CA -0.489 55.560 56.400 -0.586 0.000 0.827 155 E CB 1.941 31.064 29.700 -0.961 0.000 1.130 155 E HN 0.764 nan 8.360 nan 0.000 0.394 156 G N 1.605 110.283 108.800 -0.203 0.000 2.519 156 G HA2 0.654 4.614 3.960 -0.001 0.000 0.307 156 G HA3 0.654 4.614 3.960 -0.001 0.000 0.307 156 G C -0.692 174.177 174.900 -0.050 0.000 1.266 156 G CA -0.581 44.484 45.100 -0.058 0.000 0.970 156 G HN 0.143 nan 8.290 nan 0.000 0.481 157 R N 0.091 120.589 120.500 -0.002 0.000 2.604 157 R HA 0.759 5.099 4.340 -0.001 0.000 0.281 157 R C -1.322 174.967 176.300 -0.019 0.000 1.020 157 R CA -0.802 55.302 56.100 0.006 0.000 0.899 157 R CB 1.858 32.206 30.300 0.081 0.000 1.205 157 R HN 0.568 nan 8.270 nan 0.000 0.450 158 S N 0.990 116.658 115.700 -0.052 0.000 2.533 158 S HA 0.384 4.854 4.470 -0.001 0.000 0.271 158 S C -1.657 172.900 174.600 -0.072 0.000 1.143 158 S CA -0.713 57.450 58.200 -0.061 0.000 0.891 158 S CB 1.435 64.575 63.200 -0.100 0.000 1.105 158 S HN 0.435 nan 8.310 nan 0.000 0.468 159 D N 3.191 123.561 120.400 -0.051 0.000 2.168 159 D HA 0.468 5.107 4.640 -0.001 0.000 0.246 159 D C -0.559 175.717 176.300 -0.040 0.000 1.050 159 D CA -0.182 53.789 54.000 -0.050 0.000 0.857 159 D CB 1.493 42.277 40.800 -0.025 0.000 1.169 159 D HN 0.478 nan 8.370 nan 0.000 0.453 160 M N 1.036 120.619 119.600 -0.029 0.000 2.535 160 M HA 0.529 5.009 4.480 -0.001 0.000 0.314 160 M C -0.741 175.713 176.300 0.256 0.000 1.153 160 M CA -0.900 54.437 55.300 0.061 0.000 0.924 160 M CB 2.495 35.012 32.600 -0.138 0.000 1.710 160 M HN 0.301 nan 8.290 nan 0.000 0.451 161 A N 2.627 125.653 122.820 0.344 0.000 2.287 161 A HA 0.706 5.025 4.320 -0.001 0.000 0.317 161 A C -1.338 176.491 177.584 0.408 0.000 1.220 161 A CA -0.593 51.634 52.037 0.316 0.000 0.835 161 A CB 0.709 19.762 19.000 0.087 0.000 1.180 161 A HN 0.724 nan 8.150 nan 0.000 0.500 162 L N 2.781 124.111 121.223 0.178 0.000 2.265 162 L HA 0.390 4.729 4.340 -0.001 0.000 0.288 162 L C 0.182 176.977 176.870 -0.125 0.000 1.058 162 L CA -0.036 54.602 54.840 -0.337 0.000 0.809 162 L CB 0.554 42.269 42.059 -0.575 0.000 1.179 162 L HN 0.665 nan 8.230 nan 0.000 0.429 163 K N 5.462 125.756 120.400 -0.177 0.000 2.295 163 K HA 0.428 4.747 4.320 -0.001 0.000 0.270 163 K C -0.972 175.476 176.600 -0.253 0.000 1.011 163 K CA -0.109 56.012 56.287 -0.276 0.000 0.953 163 K CB 0.635 33.017 32.500 -0.196 0.000 0.956 163 K HN 0.565 nan 8.250 nan 0.000 0.477 164 L N 1.791 122.855 121.223 -0.264 0.000 2.354 164 L HA 0.340 4.680 4.340 -0.001 0.000 0.269 164 L C -0.284 176.504 176.870 -0.138 0.000 1.005 164 L CA -1.484 53.256 54.840 -0.166 0.000 0.819 164 L CB 1.874 43.858 42.059 -0.125 0.000 1.311 164 L HN 0.281 nan 8.230 nan 0.000 0.423 165 V N 2.274 122.128 119.914 -0.100 0.000 2.539 165 V HA 0.124 4.243 4.120 -0.001 0.000 0.300 165 V C 1.212 177.265 176.094 -0.068 0.000 1.019 165 V CA 1.867 64.122 62.300 -0.076 0.000 1.160 165 V CB 0.121 31.908 31.823 -0.060 0.000 0.901 165 V HN 1.153 nan 8.190 nan 0.000 0.481 166 G N 3.422 112.184 108.800 -0.063 0.000 2.213 166 G HA2 0.056 4.016 3.960 -0.001 0.000 0.226 166 G HA3 0.056 4.016 3.960 -0.001 0.000 0.226 166 G C 1.051 175.915 174.900 -0.059 0.000 0.992 166 G CA 0.293 45.363 45.100 -0.051 0.000 0.632 166 G HN 2.182 nan 8.290 nan 0.000 0.511 167 G N -1.142 107.601 108.800 -0.095 0.000 2.201 167 G HA2 0.248 4.207 3.960 -0.001 0.000 0.212 167 G HA3 0.248 4.207 3.960 -0.001 0.000 0.212 167 G C 1.504 176.308 174.900 -0.160 0.000 0.994 167 G CA 0.990 46.022 45.100 -0.113 0.000 0.644 167 G HN 2.023 nan 8.290 nan 0.000 0.508 168 G N -0.805 107.913 108.800 -0.137 0.000 2.508 168 G HA2 0.597 4.557 3.960 -0.001 0.000 0.278 168 G HA3 0.597 4.557 3.960 -0.001 0.000 0.278 168 G C -0.487 174.232 174.900 -0.301 0.000 1.389 168 G CA -0.165 44.879 45.100 -0.095 0.000 1.050 168 G HN 0.573 nan 8.290 nan 0.000 0.522 169 H N -2.272 116.803 119.070 0.008 0.000 2.895 169 H HA 0.535 5.091 4.556 -0.001 0.000 0.373 169 H C -1.118 174.229 175.328 0.031 0.000 1.174 169 H CA -0.636 55.419 56.048 0.012 0.000 1.144 169 H CB 2.229 32.008 29.762 0.028 0.000 1.793 169 H HN 0.435 nan 8.280 nan 0.000 0.551 170 L N 2.561 123.885 121.223 0.169 0.000 2.333 170 L HA 0.524 4.863 4.340 -0.001 0.000 0.280 170 L C -1.432 175.567 176.870 0.216 0.000 1.004 170 L CA -0.497 54.446 54.840 0.173 0.000 0.820 170 L CB 0.548 42.712 42.059 0.175 0.000 1.247 170 L HN 0.483 nan 8.230 nan 0.000 0.416 171 I N 4.495 125.170 120.570 0.175 0.000 2.498 171 I HA 0.570 4.740 4.170 -0.001 0.000 0.301 171 I C -0.013 176.143 176.117 0.065 0.000 0.984 171 I CA -0.193 61.189 61.300 0.137 0.000 1.204 171 I CB 1.468 39.513 38.000 0.076 0.000 1.362 171 I HN 0.878 nan 8.210 nan 0.000 0.471 172 C N 3.701 122.979 119.300 -0.037 0.000 2.994 172 C HA 0.665 5.124 4.460 -0.001 0.000 0.304 172 C C -0.688 174.194 174.990 -0.180 0.000 1.273 172 C CA -0.929 57.929 59.018 -0.267 0.000 1.537 172 C CB 1.554 28.769 27.740 -0.875 0.000 2.001 172 C HN 0.828 nan 8.230 nan 0.000 0.471 173 N N 0.767 119.361 118.700 -0.177 0.000 2.321 173 N HA 0.690 5.430 4.740 -0.001 0.000 0.299 173 N C -1.850 173.577 175.510 -0.139 0.000 1.048 173 N CA -0.396 52.581 53.050 -0.121 0.000 0.836 173 N CB 1.380 39.824 38.487 -0.072 0.000 1.269 173 N HN 0.649 nan 8.380 nan 0.000 0.486 174 L N 3.009 124.152 121.223 -0.133 0.000 2.313 174 L HA 0.450 4.789 4.340 -0.001 0.000 0.283 174 L C -0.217 176.590 176.870 -0.104 0.000 1.013 174 L CA -0.274 54.482 54.840 -0.140 0.000 0.816 174 L CB 1.449 43.397 42.059 -0.185 0.000 1.236 174 L HN 0.368 nan 8.230 nan 0.000 0.419 175 K N 2.307 122.650 120.400 -0.095 0.000 2.358 175 K HA 0.721 5.040 4.320 -0.001 0.000 0.260 175 K C -0.956 175.564 176.600 -0.135 0.000 0.956 175 K CA -0.545 55.689 56.287 -0.088 0.000 0.834 175 K CB 1.855 34.323 32.500 -0.052 0.000 1.102 175 K HN 0.508 nan 8.250 nan 0.000 0.431 176 T N 1.165 115.593 114.554 -0.210 0.000 2.876 176 T HA 0.354 4.703 4.350 -0.001 0.000 0.289 176 T C -0.552 173.870 174.700 -0.464 0.000 1.014 176 T CA -0.637 61.235 62.100 -0.381 0.000 0.986 176 T CB 1.824 70.314 68.868 -0.630 0.000 1.021 176 T HN 0.311 nan 8.240 nan 0.000 0.458 177 T N 2.963 117.270 114.554 -0.411 0.000 2.786 177 T HA 0.526 4.875 4.350 -0.001 0.000 0.283 177 T C -1.257 173.279 174.700 -0.273 0.000 0.992 177 T CA -0.471 61.454 62.100 -0.291 0.000 0.954 177 T CB 0.274 69.074 68.868 -0.113 0.000 0.934 177 T HN 0.411 nan 8.240 nan 0.000 0.440 178 Y N 2.366 122.699 120.300 0.056 0.000 2.335 178 Y HA 0.597 5.147 4.550 -0.001 0.000 0.338 178 Y C 0.837 176.868 175.900 0.219 0.000 0.977 178 Y CA -1.076 57.158 58.100 0.223 0.000 1.114 178 Y CB 1.260 39.822 38.460 0.169 0.000 1.182 178 Y HN 0.270 nan 8.280 nan 0.000 0.463 179 R N 1.455 122.263 120.500 0.514 0.000 2.621 179 R HA 0.487 4.827 4.340 -0.001 0.000 0.292 179 R C -0.798 175.740 176.300 0.396 0.000 0.969 179 R CA -0.908 55.445 56.100 0.423 0.000 0.887 179 R CB 2.498 32.931 30.300 0.222 0.000 1.180 179 R HN 0.619 nan 8.270 nan 0.000 0.450 180 S N 0.884 116.727 115.700 0.237 0.000 2.586 180 S HA 0.163 4.633 4.470 -0.001 0.000 0.274 180 S C 0.770 175.361 174.600 -0.014 0.000 1.281 180 S CA -0.409 57.745 58.200 -0.078 0.000 1.035 180 S CB 0.840 63.780 63.200 -0.434 0.000 0.962 180 S HN 0.533 nan 8.310 nan 0.000 0.512 181 K N 1.729 122.104 120.400 -0.042 0.000 2.400 181 K HA 0.098 4.417 4.320 -0.001 0.000 0.194 181 K C 0.496 177.060 176.600 -0.060 0.000 1.033 181 K CA 0.176 56.440 56.287 -0.038 0.000 1.021 181 K CB 0.143 32.621 32.500 -0.037 0.000 0.808 181 K HN 0.446 nan 8.250 nan 0.000 0.505 182 K N 2.405 122.742 120.400 -0.105 0.000 2.218 182 K HA 0.139 4.458 4.320 -0.001 0.000 0.276 182 K C -2.585 173.968 176.600 -0.078 0.000 1.022 182 K CA -1.993 54.236 56.287 -0.098 0.000 0.946 182 K CB 0.709 33.125 32.500 -0.140 0.000 1.000 182 K HN -0.268 nan 8.250 nan 0.000 0.468 183 P HA 0.014 nan 4.420 nan 0.000 0.271 183 P C -0.247 177.031 177.300 -0.036 0.000 1.218 183 P CA -0.078 63.003 63.100 -0.032 0.000 0.780 183 P CB 1.001 32.689 31.700 -0.021 0.000 0.901 184 A N 3.296 126.106 122.820 -0.016 0.000 1.958 184 A HA -0.296 4.023 4.320 -0.001 0.000 0.221 184 A C 1.966 179.543 177.584 -0.012 0.000 1.178 184 A CA 1.877 53.910 52.037 -0.006 0.000 0.642 184 A CB -1.163 17.844 19.000 0.012 0.000 0.816 184 A HN 0.573 nan 8.150 nan 0.000 0.453 185 K N -0.588 119.805 120.400 -0.012 0.000 2.097 185 K HA -0.218 4.102 4.320 -0.001 0.000 0.214 185 K C 0.662 177.251 176.600 -0.017 0.000 1.052 185 K CA 1.840 58.120 56.287 -0.012 0.000 0.932 185 K CB -0.211 32.282 32.500 -0.011 0.000 0.716 185 K HN 0.518 nan 8.250 nan 0.000 0.455 186 N N -0.032 118.650 118.700 -0.029 0.000 2.235 186 N HA 0.126 4.865 4.740 -0.001 0.000 0.209 186 N C -0.626 174.852 175.510 -0.053 0.000 1.122 186 N CA 0.275 53.303 53.050 -0.036 0.000 0.845 186 N CB 0.631 39.096 38.487 -0.038 0.000 1.004 186 N HN 0.073 nan 8.380 nan 0.000 0.499 187 L N 0.622 121.814 121.223 -0.053 0.000 2.362 187 L HA 0.386 4.726 4.340 -0.001 0.000 0.275 187 L C 0.171 177.022 176.870 -0.031 0.000 0.998 187 L CA -0.714 54.084 54.840 -0.070 0.000 0.820 187 L CB 2.639 44.635 42.059 -0.104 0.000 1.270 187 L HN -0.220 nan 8.230 nan 0.000 0.415 188 K N 4.215 124.596 120.400 -0.033 0.000 2.253 188 K HA 0.410 4.729 4.320 -0.001 0.000 0.277 188 K C -0.603 175.999 176.600 0.003 0.000 1.053 188 K CA -0.692 55.587 56.287 -0.013 0.000 0.892 188 K CB 0.755 33.244 32.500 -0.019 0.000 1.102 188 K HN 0.467 nan 8.250 nan 0.000 0.469 189 M N 5.666 125.282 119.600 0.027 0.000 2.233 189 M HA 0.235 4.715 4.480 -0.001 0.000 0.350 189 M C -1.918 174.397 176.300 0.025 0.000 1.176 189 M CA -2.330 52.998 55.300 0.046 0.000 1.150 189 M CB 0.259 32.888 32.600 0.048 0.000 1.530 189 M HN 0.521 nan 8.290 nan 0.000 0.459 190 P HA 0.333 nan 4.420 nan 0.000 0.276 190 P C 0.027 177.386 177.300 0.099 0.000 1.261 190 P CA -0.285 62.833 63.100 0.031 0.000 0.800 190 P CB 0.691 32.370 31.700 -0.034 0.000 1.066 191 G N -0.225 108.670 108.800 0.158 0.000 2.531 191 G HA2 0.350 4.310 3.960 -0.001 0.000 0.253 191 G HA3 0.350 4.310 3.960 -0.001 0.000 0.253 191 G C -0.477 174.571 174.900 0.246 0.000 1.439 191 G CA -0.650 44.546 45.100 0.160 0.000 1.056 191 G HN 0.375 nan 8.290 nan 0.000 0.555 192 V N 0.754 120.779 119.914 0.184 0.000 2.585 192 V HA 0.389 4.508 4.120 -0.001 0.000 0.296 192 V C -0.048 176.142 176.094 0.160 0.000 1.035 192 V CA 0.523 62.889 62.300 0.110 0.000 1.084 192 V CB -0.548 31.291 31.823 0.027 0.000 0.953 192 V HN 0.706 nan 8.190 nan 0.000 0.483 193 Y N 3.886 123.996 120.300 -0.317 0.000 2.840 193 Y HA 0.798 5.347 4.550 -0.001 0.000 0.324 193 Y C -1.833 173.574 175.900 -0.821 0.000 1.378 193 Y CA -2.112 55.733 58.100 -0.425 0.000 1.077 193 Y CB 1.421 39.764 38.460 -0.196 0.000 1.361 193 Y HN 0.398 nan 8.280 nan 0.000 0.459 194 Y N -0.093 120.212 120.300 0.008 0.000 2.524 194 Y HA 0.692 5.241 4.550 -0.001 0.000 0.347 194 Y C -1.107 174.740 175.900 -0.089 0.000 1.005 194 Y CA -1.428 56.615 58.100 -0.096 0.000 1.025 194 Y CB 2.497 40.951 38.460 -0.009 0.000 1.275 194 Y HN 0.540 nan 8.280 nan 0.000 0.460 195 V N 3.088 122.991 119.914 -0.018 0.000 2.444 195 V HA 0.344 4.463 4.120 -0.001 0.000 0.294 195 V C -0.992 175.094 176.094 -0.012 0.000 1.022 195 V CA -0.899 61.377 62.300 -0.040 0.000 0.850 195 V CB 1.542 33.295 31.823 -0.118 0.000 0.992 195 V HN 0.679 nan 8.190 nan 0.000 0.426 196 D N 5.332 125.732 120.400 -0.000 0.000 2.177 196 D HA 0.579 5.219 4.640 -0.001 0.000 0.247 196 D C 0.006 176.298 176.300 -0.013 0.000 1.063 196 D CA -0.235 53.765 54.000 -0.001 0.000 0.867 196 D CB 1.725 42.531 40.800 0.010 0.000 1.168 196 D HN 0.651 nan 8.370 nan 0.000 0.445 197 R N 0.755 121.247 120.500 -0.014 0.000 2.604 197 R HA 0.543 4.883 4.340 -0.001 0.000 0.270 197 R C -1.106 175.199 176.300 0.008 0.000 1.052 197 R CA -0.879 55.211 56.100 -0.016 0.000 0.902 197 R CB 1.975 32.245 30.300 -0.050 0.000 1.233 197 R HN 0.221 nan 8.270 nan 0.000 0.455 198 R N 1.726 122.243 120.500 0.028 0.000 2.532 198 R HA 0.493 4.833 4.340 -0.001 0.000 0.295 198 R C -1.053 175.286 176.300 0.064 0.000 0.968 198 R CA -1.115 55.024 56.100 0.065 0.000 0.916 198 R CB 1.664 32.018 30.300 0.091 0.000 1.124 198 R HN 0.464 nan 8.270 nan 0.000 0.463 199 L N 2.313 123.597 121.223 0.102 0.000 2.406 199 L HA 0.370 4.710 4.340 -0.001 0.000 0.270 199 L C -1.071 175.914 176.870 0.191 0.000 0.982 199 L CA -0.047 54.862 54.840 0.114 0.000 0.843 199 L CB 1.613 43.714 42.059 0.070 0.000 1.225 199 L HN 0.600 nan 8.230 nan 0.000 0.412 200 E N 3.091 123.393 120.200 0.171 0.000 2.222 200 E HA 0.464 4.813 4.350 -0.001 0.000 0.267 200 E C -1.114 175.563 176.600 0.127 0.000 0.884 200 E CA -1.177 55.316 56.400 0.156 0.000 0.764 200 E CB 2.297 32.079 29.700 0.138 0.000 1.169 200 E HN 0.359 nan 8.360 nan 0.000 0.413 201 R N 3.196 123.754 120.500 0.096 0.000 2.267 201 R HA 0.131 4.471 4.340 -0.001 0.000 0.319 201 R C 0.215 176.521 176.300 0.011 0.000 1.067 201 R CA 0.132 56.255 56.100 0.039 0.000 0.936 201 R CB 0.148 30.462 30.300 0.023 0.000 1.006 201 R HN 0.545 nan 8.270 nan 0.000 0.452 202 I N 2.506 123.069 120.570 -0.012 0.000 2.927 202 I HA 0.225 4.394 4.170 -0.001 0.000 0.268 202 I C 0.412 176.516 176.117 -0.023 0.000 1.153 202 I CA 0.807 62.099 61.300 -0.015 0.000 1.459 202 I CB -0.796 37.198 38.000 -0.011 0.000 1.149 202 I HN 0.604 nan 8.210 nan 0.000 0.443 203 K N 1.270 121.643 120.400 -0.044 0.000 2.568 203 K HA 0.374 4.694 4.320 -0.001 0.000 0.273 203 K C -1.553 175.000 176.600 -0.077 0.000 0.951 203 K CA -0.428 55.844 56.287 -0.024 0.000 0.854 203 K CB 2.472 35.001 32.500 0.049 0.000 1.424 203 K HN 0.036 nan 8.250 nan 0.000 0.427 204 E N 1.209 121.383 120.200 -0.043 0.000 2.356 204 E HA 0.764 5.113 4.350 -0.001 0.000 0.275 204 E C -1.879 174.735 176.600 0.024 0.000 0.904 204 E CA -0.989 55.368 56.400 -0.071 0.000 0.757 204 E CB 2.111 31.724 29.700 -0.144 0.000 1.232 204 E HN 0.618 nan 8.360 nan 0.000 0.442 205 A N 2.048 124.912 122.820 0.073 0.000 2.475 205 A HA 0.680 4.999 4.320 -0.001 0.000 0.301 205 A C -1.004 176.585 177.584 0.008 0.000 1.059 205 A CA -0.536 51.527 52.037 0.042 0.000 0.710 205 A CB 0.754 19.775 19.000 0.035 0.000 1.288 205 A HN 0.730 nan 8.150 nan 0.000 0.408 206 D N 1.644 122.034 120.400 -0.017 0.000 2.705 206 D HA -0.110 4.529 4.640 -0.001 0.000 0.240 206 D C -0.404 175.873 176.300 -0.038 0.000 1.137 206 D CA 1.601 55.587 54.000 -0.023 0.000 0.677 206 D CB -0.759 40.034 40.800 -0.013 0.000 1.049 206 D HN 0.736 nan 8.370 nan 0.000 0.427 207 K N -0.224 120.145 120.400 -0.052 0.000 3.244 207 K HA -0.247 4.073 4.320 -0.001 0.000 0.270 207 K C 0.445 176.989 176.600 -0.094 0.000 1.016 207 K CA 1.308 57.553 56.287 -0.071 0.000 0.754 207 K CB -1.898 30.561 32.500 -0.068 0.000 1.326 207 K HN 0.785 nan 8.250 nan 0.000 0.465 208 E N -2.532 117.597 120.200 -0.118 0.000 2.791 208 E HA -0.266 4.083 4.350 -0.001 0.000 0.271 208 E C 0.741 177.231 176.600 -0.184 0.000 1.044 208 E CA 1.229 57.502 56.400 -0.211 0.000 0.814 208 E CB -1.724 27.861 29.700 -0.192 0.000 1.400 208 E HN 0.756 nan 8.360 nan 0.000 0.423 209 T N -2.691 111.814 114.554 -0.082 0.000 3.067 209 T HA -0.028 4.322 4.350 -0.001 0.000 0.261 209 T C 0.330 175.039 174.700 0.016 0.000 1.110 209 T CA 0.590 62.680 62.100 -0.017 0.000 1.113 209 T CB 0.020 68.901 68.868 0.022 0.000 0.917 209 T HN 0.365 nan 8.240 nan 0.000 0.499 210 Y N 0.759 120.955 120.300 -0.173 0.000 2.391 210 Y HA 0.592 5.142 4.550 -0.001 0.000 0.341 210 Y C -1.615 174.095 175.900 -0.316 0.000 0.965 210 Y CA -1.277 56.707 58.100 -0.194 0.000 1.067 210 Y CB 1.906 40.291 38.460 -0.125 0.000 1.199 210 Y HN -0.092 nan 8.280 nan 0.000 0.450 211 V N 5.952 125.202 119.914 -1.106 0.000 2.686 211 V HA 0.298 4.418 4.120 -0.001 0.000 0.306 211 V C -0.999 174.539 176.094 -0.926 0.000 1.065 211 V CA -0.996 60.730 62.300 -0.957 0.000 0.894 211 V CB 1.909 33.004 31.823 -1.213 0.000 1.004 211 V HN 0.792 nan 8.190 nan 0.000 0.424 212 E N 3.526 123.379 120.200 -0.579 0.000 2.166 212 E HA 0.574 4.923 4.350 -0.001 0.000 0.275 212 E C -0.954 175.539 176.600 -0.178 0.000 0.941 212 E CA -0.430 55.774 56.400 -0.327 0.000 0.784 212 E CB 1.733 31.348 29.700 -0.142 0.000 1.115 212 E HN 0.726 nan 8.360 nan 0.000 0.399 213 Q N 3.062 122.794 119.800 -0.114 0.000 2.372 213 Q HA 0.289 4.629 4.340 -0.001 0.000 0.273 213 Q C -1.848 174.189 176.000 0.061 0.000 1.078 213 Q CA -0.854 54.943 55.803 -0.010 0.000 0.806 213 Q CB 1.718 30.448 28.738 -0.013 0.000 1.332 213 Q HN 0.665 nan 8.270 nan 0.000 0.435 214 H N 1.188 120.253 119.070 -0.007 0.000 2.637 214 H HA 0.473 5.029 4.556 -0.001 0.000 0.363 214 H C -1.722 173.613 175.328 0.011 0.000 1.131 214 H CA -0.460 55.583 56.048 -0.009 0.000 1.183 214 H CB 1.850 31.608 29.762 -0.005 0.000 1.637 214 H HN 0.648 nan 8.280 nan 0.000 0.531 215 E N 3.894 123.803 120.200 -0.485 0.000 2.266 215 E HA 0.511 4.860 4.350 -0.001 0.000 0.268 215 E C -1.686 174.685 176.600 -0.381 0.000 0.879 215 E CA -1.126 55.104 56.400 -0.283 0.000 0.762 215 E CB 2.358 31.966 29.700 -0.154 0.000 1.199 215 E HN 0.368 nan 8.360 nan 0.000 0.422 216 V N 2.671 122.517 119.914 -0.114 0.000 2.588 216 V HA 0.891 5.010 4.120 -0.001 0.000 0.304 216 V C -1.489 174.597 176.094 -0.013 0.000 1.042 216 V CA -0.149 62.131 62.300 -0.033 0.000 0.877 216 V CB 1.335 33.204 31.823 0.076 0.000 0.996 216 V HN 0.772 nan 8.190 nan 0.000 0.425 217 A N 5.700 128.515 122.820 -0.008 0.000 2.427 217 A HA 0.872 5.192 4.320 -0.001 0.000 0.298 217 A C -1.582 175.990 177.584 -0.021 0.000 1.036 217 A CA -0.502 51.522 52.037 -0.022 0.000 0.701 217 A CB 2.131 21.105 19.000 -0.043 0.000 1.250 217 A HN 1.131 nan 8.150 nan 0.000 0.412 218 V N 1.444 121.339 119.914 -0.033 0.000 2.577 218 V HA 0.724 4.843 4.120 -0.001 0.000 0.303 218 V C 0.410 176.462 176.094 -0.071 0.000 1.042 218 V CA -0.350 61.925 62.300 -0.042 0.000 0.872 218 V CB 1.579 33.399 31.823 -0.006 0.000 0.998 218 V HN 1.395 nan 8.190 nan 0.000 0.423 219 A N 5.618 128.346 122.820 -0.153 0.000 2.304 219 A HA 0.981 5.301 4.320 -0.001 0.000 0.301 219 A C 0.011 177.554 177.584 -0.068 0.000 1.132 219 A CA -0.537 51.428 52.037 -0.120 0.000 0.819 219 A CB 0.802 19.579 19.000 -0.372 0.000 1.094 219 A HN 1.033 nan 8.150 nan 0.000 0.492 220 R N 0.726 121.244 120.500 0.030 0.000 2.710 220 R HA 0.583 4.922 4.340 -0.001 0.000 0.270 220 R C -1.622 174.732 176.300 0.091 0.000 1.021 220 R CA -0.818 55.287 56.100 0.008 0.000 0.889 220 R CB 0.762 31.111 30.300 0.082 0.000 1.243 220 R HN 0.570 nan 8.270 nan 0.000 0.464 221 Y N -0.124 120.310 120.300 0.222 0.000 2.340 221 Y HA 0.293 4.842 4.550 -0.001 0.000 0.327 221 Y C 0.893 176.945 175.900 0.253 0.000 1.321 221 Y CA -0.752 57.520 58.100 0.287 0.000 1.433 221 Y CB 0.840 39.402 38.460 0.169 0.000 1.373 221 Y HN 0.581 nan 8.280 nan 0.000 0.538 222 C N 2.727 122.294 119.300 0.445 0.000 2.638 222 C HA -0.016 4.443 4.460 -0.001 0.000 0.410 222 C C 0.974 176.042 174.990 0.129 0.000 1.404 222 C CA -0.487 58.620 59.018 0.147 0.000 1.651 222 C CB -1.258 26.534 27.740 0.088 0.000 2.495 222 C HN 0.769 nan 8.230 nan 0.000 0.606 223 D N 4.114 124.557 120.400 0.072 0.000 2.340 223 D HA 0.081 4.720 4.640 -0.001 0.000 0.220 223 D C 0.643 176.963 176.300 0.034 0.000 1.039 223 D CA 0.468 54.507 54.000 0.065 0.000 0.866 223 D CB 0.142 40.973 40.800 0.052 0.000 0.913 223 D HN 0.607 nan 8.370 nan 0.000 0.523 224 L N 2.494 123.727 121.223 0.016 0.000 2.436 224 L HA 0.218 4.557 4.340 -0.001 0.000 0.265 224 L C -1.628 175.247 176.870 0.009 0.000 1.168 224 L CA -1.600 53.243 54.840 0.004 0.000 0.815 224 L CB -0.226 41.826 42.059 -0.012 0.000 1.109 224 L HN -0.173 nan 8.230 nan 0.000 0.462 225 P HA 0.063 nan 4.420 nan 0.000 0.269 225 P C -0.807 176.494 177.300 0.002 0.000 1.209 225 P CA -0.261 62.842 63.100 0.004 0.000 0.776 225 P CB 1.208 32.909 31.700 0.002 0.000 0.876 226 S N 0.532 116.233 115.700 0.001 0.000 2.532 226 S HA 0.311 4.781 4.470 -0.001 0.000 0.301 226 S C 0.563 175.162 174.600 -0.002 0.000 1.083 226 S CA -0.787 57.413 58.200 -0.001 0.000 1.025 226 S CB 1.088 64.287 63.200 -0.001 0.000 1.056 226 S HN 0.334 nan 8.310 nan 0.000 0.494 227 K N 2.444 122.842 120.400 -0.003 0.000 2.404 227 K HA 0.328 4.647 4.320 -0.001 0.000 0.194 227 K C -0.029 176.569 176.600 -0.004 0.000 1.023 227 K CA 0.177 56.462 56.287 -0.004 0.000 1.094 227 K CB 0.068 32.566 32.500 -0.004 0.000 0.841 227 K HN 0.515 nan 8.250 nan 0.000 0.523 228 L N 0.000 121.220 121.223 -0.005 0.000 2.949 228 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 228 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 228 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502