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 2dzx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKDGSLIPY LTAGDPDKQS TLNFLLALDE YAGAIELGIP FSDPIADGKT DATA SEQUENCE IQESHYRALK NGFKLREAFW IVKEFRRHSS TPIVLMTYYN PIYRAGVRNF DATA SEQUENCE LAEAKASGVD GILVVDLPVF HAKEFTEIAR AAGIKTVFLA APNTPDERLK DATA SEQUENCE VIDDMTTGFV YLVSLYGTTX XXEEIPKTAY DLLRRAKRIC RNKVAVGFGV DATA SEQUENCE SKREHVVSLL KEGANGVVVG SALVKIIGEK GREATEFLKK KVEELLGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.760 32.600 0.267 0.000 1.302 2 F N -0.197 119.727 119.950 -0.044 0.000 2.620 2 F HA 0.784 5.311 4.527 -0.001 0.000 0.320 2 F C -0.239 175.534 175.800 -0.045 0.000 1.069 2 F CA -1.455 56.509 58.000 -0.060 0.000 0.953 2 F CB 0.557 39.477 39.000 -0.133 0.000 1.322 2 F HN -0.296 nan 8.300 nan 0.000 0.479 3 K N 0.802 121.326 120.400 0.207 0.000 2.319 3 K HA 0.120 4.440 4.320 -0.001 0.000 0.265 3 K C -0.855 175.863 176.600 0.197 0.000 1.000 3 K CA -0.422 55.940 56.287 0.126 0.000 0.943 3 K CB 0.226 32.786 32.500 0.100 0.000 0.950 3 K HN 0.522 nan 8.250 nan 0.000 0.485 4 D N 0.173 120.637 120.400 0.107 0.000 2.414 4 D HA 0.125 4.765 4.640 -0.001 0.000 0.242 4 D C 1.132 177.495 176.300 0.105 0.000 1.129 4 D CA 1.166 55.235 54.000 0.116 0.000 0.885 4 D CB 0.950 41.786 40.800 0.061 0.000 1.198 4 D HN 0.733 nan 8.370 nan 0.000 0.437 5 G N 1.306 110.165 108.800 0.098 0.000 2.159 5 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.256 5 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.256 5 G C 0.451 175.370 174.900 0.031 0.000 0.977 5 G CA 0.297 45.431 45.100 0.056 0.000 0.652 5 G HN 0.499 nan 8.290 nan 0.000 0.531 6 S N -0.330 115.390 115.700 0.033 0.000 2.564 6 S HA 0.502 4.971 4.470 -0.001 0.000 0.278 6 S C 0.328 174.832 174.600 -0.160 0.000 1.333 6 S CA -0.157 58.010 58.200 -0.055 0.000 1.048 6 S CB 1.536 64.684 63.200 -0.085 0.000 0.900 6 S HN 0.643 nan 8.310 nan 0.000 0.505 7 L N 4.576 125.732 121.223 -0.111 0.000 2.282 7 L HA 0.568 4.908 4.340 -0.001 0.000 0.288 7 L C -1.208 175.573 176.870 -0.149 0.000 1.033 7 L CA -0.460 54.313 54.840 -0.112 0.000 0.807 7 L CB 0.472 42.507 42.059 -0.040 0.000 1.209 7 L HN 0.599 nan 8.230 nan 0.000 0.423 8 I N 7.038 127.485 120.570 -0.204 0.000 2.371 8 I HA 0.344 4.514 4.170 -0.001 0.000 0.282 8 I C -2.237 173.830 176.117 -0.083 0.000 1.031 8 I CA -2.032 59.148 61.300 -0.201 0.000 1.180 8 I CB 1.351 39.130 38.000 -0.369 0.000 1.336 8 I HN 0.421 nan 8.210 nan 0.000 0.467 9 P HA 0.037 nan 4.420 nan 0.000 0.271 9 P C -1.330 175.983 177.300 0.022 0.000 1.216 9 P CA 0.079 63.181 63.100 0.003 0.000 0.771 9 P CB 0.331 32.032 31.700 0.001 0.000 0.864 10 Y N 4.375 124.661 120.300 -0.023 0.000 2.364 10 Y HA 0.660 5.209 4.550 -0.001 0.000 0.340 10 Y C -1.574 174.335 175.900 0.014 0.000 0.975 10 Y CA -0.694 57.402 58.100 -0.007 0.000 1.089 10 Y CB 0.983 39.453 38.460 0.017 0.000 1.192 10 Y HN 0.201 nan 8.280 nan 0.000 0.454 11 L N 4.982 125.553 121.223 -1.086 0.000 2.409 11 L HA 0.472 4.812 4.340 -0.001 0.000 0.262 11 L C -0.593 175.766 176.870 -0.852 0.000 0.992 11 L CA -1.052 53.354 54.840 -0.723 0.000 0.817 11 L CB 2.705 44.616 42.059 -0.248 0.000 1.350 11 L HN 0.565 nan 8.230 nan 0.000 0.411 12 T N 1.855 116.169 114.554 -0.401 0.000 2.749 12 T HA 0.439 4.789 4.350 -0.001 0.000 0.295 12 T C 0.317 174.914 174.700 -0.171 0.000 0.936 12 T CA -0.369 61.605 62.100 -0.211 0.000 1.060 12 T CB 1.269 70.124 68.868 -0.022 0.000 0.904 12 T HN 0.625 nan 8.240 nan 0.000 0.500 13 A N 2.588 125.285 122.820 -0.205 0.000 2.520 13 A HA 0.513 4.833 4.320 -0.001 0.000 0.245 13 A C 1.550 179.084 177.584 -0.083 0.000 1.072 13 A CA 0.283 52.266 52.037 -0.090 0.000 0.761 13 A CB -0.709 18.292 19.000 0.001 0.000 1.004 13 A HN 1.566 nan 8.150 nan 0.000 0.499 14 G N 1.597 110.458 108.800 0.103 0.000 2.143 14 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.249 14 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.249 14 G C -0.130 174.819 174.900 0.083 0.000 0.981 14 G CA 0.524 45.724 45.100 0.167 0.000 0.665 14 G HN 1.170 nan 8.290 nan 0.000 0.528 15 D N 0.268 120.705 120.400 0.062 0.000 2.454 15 D HA 0.510 5.149 4.640 -0.001 0.000 0.225 15 D C -0.492 175.920 176.300 0.186 0.000 1.081 15 D CA -2.073 51.984 54.000 0.095 0.000 0.864 15 D CB 1.525 42.370 40.800 0.075 0.000 1.040 15 D HN 0.126 nan 8.370 nan 0.000 0.517 16 P HA 0.095 nan 4.420 nan 0.000 0.240 16 P C -0.811 176.530 177.300 0.067 0.000 1.190 16 P CA 0.279 63.440 63.100 0.101 0.000 0.781 16 P CB 0.356 32.118 31.700 0.104 0.000 0.931 17 D N -2.393 118.033 120.400 0.043 0.000 2.648 17 D HA 0.103 4.743 4.640 -0.001 0.000 0.244 17 D C 1.006 177.308 176.300 0.004 0.000 1.244 17 D CA -0.955 53.056 54.000 0.019 0.000 0.772 17 D CB 0.837 41.629 40.800 -0.013 0.000 1.379 17 D HN -0.242 nan 8.370 nan 0.000 0.428 18 K N 0.260 120.666 120.400 0.010 0.000 2.074 18 K HA -0.339 3.981 4.320 -0.001 0.000 0.209 18 K C 1.677 178.351 176.600 0.123 0.000 1.048 18 K CA 1.588 57.913 56.287 0.063 0.000 0.926 18 K CB -0.176 32.304 32.500 -0.032 0.000 0.713 18 K HN 0.349 nan 8.250 nan 0.000 0.444 19 Q N 1.372 121.192 119.800 0.033 0.000 2.170 19 Q HA -0.052 4.288 4.340 -0.001 0.000 0.203 19 Q C 1.827 177.792 176.000 -0.058 0.000 0.976 19 Q CA 2.031 57.904 55.803 0.116 0.000 0.858 19 Q CB -0.149 28.620 28.738 0.050 0.000 0.907 19 Q HN 0.441 nan 8.270 nan 0.000 0.433 20 S N -0.711 114.864 115.700 -0.209 0.000 2.371 20 S HA -0.099 4.370 4.470 -0.001 0.000 0.224 20 S C 1.851 175.857 174.600 -0.989 0.000 1.029 20 S CA 1.370 59.204 58.200 -0.609 0.000 0.978 20 S CB -0.469 62.414 63.200 -0.528 0.000 0.833 20 S HN 0.536 nan 8.310 nan 0.000 0.466 21 T N 2.928 117.210 114.554 -0.452 0.000 2.720 21 T HA -0.090 4.260 4.350 -0.001 0.000 0.268 21 T C 1.769 176.379 174.700 -0.149 0.000 1.037 21 T CA 1.208 63.179 62.100 -0.215 0.000 1.144 21 T CB -0.490 68.371 68.868 -0.011 0.000 0.864 21 T HN 0.188 nan 8.240 nan 0.000 0.444 22 L N 1.758 122.937 121.223 -0.073 0.000 2.042 22 L HA -0.079 4.260 4.340 -0.001 0.000 0.210 22 L C 1.897 178.738 176.870 -0.047 0.000 1.076 22 L CA 1.773 56.601 54.840 -0.019 0.000 0.749 22 L CB -0.966 41.116 42.059 0.038 0.000 0.893 22 L HN 0.282 nan 8.230 nan 0.000 0.432 23 N N -1.404 117.210 118.700 -0.144 0.000 2.104 23 N HA -0.214 4.526 4.740 -0.001 0.000 0.190 23 N C 1.726 177.278 175.510 0.069 0.000 1.024 23 N CA 1.391 54.387 53.050 -0.090 0.000 0.853 23 N CB -0.251 38.138 38.487 -0.165 0.000 1.008 23 N HN 0.237 nan 8.380 nan 0.000 0.424 24 F N 1.440 121.411 119.950 0.036 0.000 2.134 24 F HA -0.057 4.470 4.527 -0.001 0.000 0.299 24 F C 2.153 177.963 175.800 0.017 0.000 1.097 24 F CA 0.602 58.619 58.000 0.028 0.000 1.264 24 F CB -1.088 37.919 39.000 0.012 0.000 1.001 24 F HN 0.010 nan 8.300 nan 0.000 0.479 25 L N -0.515 120.798 121.223 0.150 0.000 2.017 25 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 25 L C 2.516 179.497 176.870 0.184 0.000 1.073 25 L CA 1.234 56.089 54.840 0.025 0.000 0.745 25 L CB -0.892 41.007 42.059 -0.266 0.000 0.894 25 L HN 0.143 nan 8.230 nan 0.000 0.432 26 L N -0.374 120.975 121.223 0.210 0.000 2.079 26 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 26 L C 2.737 179.673 176.870 0.111 0.000 1.081 26 L CA 1.134 56.079 54.840 0.175 0.000 0.752 26 L CB -0.666 41.407 42.059 0.023 0.000 0.896 26 L HN 0.265 nan 8.230 nan 0.000 0.433 27 A N -0.560 122.336 122.820 0.126 0.000 2.066 27 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 27 A C 2.069 179.735 177.584 0.137 0.000 1.157 27 A CA 0.939 53.047 52.037 0.117 0.000 0.670 27 A CB -0.226 18.869 19.000 0.159 0.000 0.804 27 A HN 0.419 nan 8.150 nan 0.000 0.453 28 L N -1.624 119.699 121.223 0.168 0.000 2.609 28 L HA 0.067 4.407 4.340 -0.001 0.000 0.230 28 L C 1.808 178.770 176.870 0.152 0.000 1.087 28 L CA 0.438 55.420 54.840 0.236 0.000 0.874 28 L CB -0.155 42.028 42.059 0.207 0.000 1.114 28 L HN 0.220 nan 8.230 nan 0.000 0.488 29 D N 1.749 122.227 120.400 0.129 0.000 2.149 29 D HA -0.298 4.341 4.640 -0.001 0.000 0.194 29 D C 1.974 178.281 176.300 0.010 0.000 1.001 29 D CA 1.849 55.937 54.000 0.146 0.000 0.849 29 D CB 0.190 41.120 40.800 0.217 0.000 0.939 29 D HN 0.549 nan 8.370 nan 0.000 0.449 30 E N -1.389 118.711 120.200 -0.166 0.000 2.401 30 E HA -0.217 4.132 4.350 -0.001 0.000 0.199 30 E C 1.045 177.464 176.600 -0.303 0.000 1.023 30 E CA 0.982 57.202 56.400 -0.300 0.000 0.859 30 E CB -0.465 28.951 29.700 -0.474 0.000 0.780 30 E HN 0.543 nan 8.360 nan 0.000 0.523 31 Y N 0.225 120.545 120.300 0.034 0.000 2.481 31 Y HA 0.456 5.006 4.550 -0.001 0.000 0.247 31 Y C 0.891 176.797 175.900 0.011 0.000 1.151 31 Y CA -0.356 57.755 58.100 0.019 0.000 1.238 31 Y CB 0.750 39.216 38.460 0.011 0.000 1.179 31 Y HN 0.085 nan 8.280 nan 0.000 0.524 32 A N 0.507 123.415 122.820 0.146 0.000 2.301 32 A HA 0.605 4.925 4.320 -0.001 0.000 0.312 32 A C 1.378 179.000 177.584 0.063 0.000 1.182 32 A CA 0.143 52.233 52.037 0.088 0.000 0.826 32 A CB 0.566 19.617 19.000 0.084 0.000 1.134 32 A HN 0.438 nan 8.150 nan 0.000 0.501 33 G N 0.526 109.337 108.800 0.018 0.000 2.662 33 G HA2 0.487 4.446 3.960 -0.001 0.000 0.212 33 G HA3 0.487 4.446 3.960 -0.001 0.000 0.212 33 G C 0.458 175.401 174.900 0.071 0.000 1.141 33 G CA 1.081 46.209 45.100 0.047 0.000 0.797 33 G HN 1.711 nan 8.290 nan 0.000 0.531 34 A N -1.020 121.800 122.820 0.000 0.000 2.566 34 A HA 0.694 5.014 4.320 -0.001 0.000 0.290 34 A C -1.984 175.593 177.584 -0.012 0.000 1.071 34 A CA -0.598 51.461 52.037 0.037 0.000 0.658 34 A CB 0.617 19.646 19.000 0.049 0.000 1.285 34 A HN 0.149 nan 8.150 nan 0.000 0.427 35 I N 0.464 121.045 120.570 0.019 0.000 2.619 35 I HA 0.364 4.533 4.170 -0.001 0.000 0.292 35 I C -0.620 175.494 176.117 -0.004 0.000 1.100 35 I CA -0.225 61.056 61.300 -0.033 0.000 1.043 35 I CB 2.371 40.299 38.000 -0.120 0.000 1.239 35 I HN 0.718 nan 8.210 nan 0.000 0.420 36 E N 5.362 125.560 120.200 -0.003 0.000 2.113 36 E HA 0.395 4.745 4.350 -0.001 0.000 0.273 36 E C -1.315 175.260 176.600 -0.041 0.000 0.924 36 E CA -0.809 55.627 56.400 0.060 0.000 0.764 36 E CB 2.366 32.176 29.700 0.183 0.000 1.104 36 E HN 0.210 nan 8.360 nan 0.000 0.406 37 L N 3.232 124.437 121.223 -0.030 0.000 2.294 37 L HA 0.474 4.814 4.340 -0.001 0.000 0.283 37 L C -0.134 176.731 176.870 -0.008 0.000 1.015 37 L CA -0.201 54.574 54.840 -0.107 0.000 0.831 37 L CB 1.270 43.288 42.059 -0.068 0.000 1.217 37 L HN 0.497 nan 8.230 nan 0.000 0.420 38 G N 5.752 114.522 108.800 -0.050 0.000 2.372 38 G HA2 0.482 4.441 3.960 -0.001 0.000 0.283 38 G HA3 0.482 4.441 3.960 -0.001 0.000 0.283 38 G C -0.411 174.454 174.900 -0.057 0.000 1.177 38 G CA -0.570 44.620 45.100 0.149 0.000 0.842 38 G HN 0.636 nan 8.290 nan 0.000 0.503 39 I N 4.445 124.997 120.570 -0.029 0.000 2.301 39 I HA 0.188 4.358 4.170 -0.001 0.000 0.292 39 I C -1.625 174.292 176.117 -0.333 0.000 1.046 39 I CA -1.876 59.323 61.300 -0.168 0.000 1.282 39 I CB 1.745 39.774 38.000 0.049 0.000 1.409 39 I HN 0.299 nan 8.210 nan 0.000 0.484 40 P HA 0.013 nan 4.420 nan 0.000 0.266 40 P C -1.007 176.217 177.300 -0.126 0.000 1.195 40 P CA 0.236 62.890 63.100 -0.743 0.000 0.768 40 P CB 0.780 32.072 31.700 -0.679 0.000 0.838 41 F N 1.851 121.761 119.950 -0.067 0.000 2.578 41 F HA 0.261 4.788 4.527 -0.001 0.000 0.311 41 F C 1.408 177.248 175.800 0.066 0.000 1.094 41 F CA -0.669 57.342 58.000 0.018 0.000 0.923 41 F CB 1.662 40.615 39.000 -0.078 0.000 1.230 41 F HN 0.343 nan 8.300 nan 0.000 0.450 42 S N 1.291 116.570 115.700 -0.701 0.000 2.370 42 S HA -0.159 4.310 4.470 -0.001 0.000 0.226 42 S C 0.182 174.434 174.600 -0.579 0.000 1.033 42 S CA 1.703 59.570 58.200 -0.556 0.000 1.011 42 S CB -0.522 62.370 63.200 -0.514 0.000 0.852 42 S HN 0.656 nan 8.310 nan 0.000 0.457 43 D N 2.582 122.310 120.400 -1.120 0.000 2.551 43 D HA 0.310 4.949 4.640 -0.001 0.000 0.294 43 D C -2.638 173.458 176.300 -0.341 0.000 1.201 43 D CA -1.388 52.303 54.000 -0.516 0.000 0.941 43 D CB 1.305 41.893 40.800 -0.353 0.000 0.995 43 D HN 0.314 nan 8.370 nan 0.000 0.502 44 P HA 0.080 nan 4.420 nan 0.000 0.220 44 P C 1.038 178.297 177.300 -0.068 0.000 1.806 44 P CA -0.164 62.686 63.100 -0.416 0.000 0.976 44 P CB -0.447 30.984 31.700 -0.450 0.000 1.952 45 I N -2.435 118.155 120.570 0.033 0.000 3.083 45 I HA -0.033 4.137 4.170 -0.001 0.000 0.273 45 I C 1.409 177.596 176.117 0.118 0.000 1.297 45 I CA 0.881 62.228 61.300 0.078 0.000 1.452 45 I CB -0.381 37.666 38.000 0.079 0.000 1.078 45 I HN -0.032 nan 8.210 nan 0.000 0.484 46 A N 0.176 123.140 122.820 0.240 0.000 2.238 46 A HA 0.162 4.482 4.320 -0.001 0.000 0.210 46 A C 0.731 178.351 177.584 0.060 0.000 1.179 46 A CA 0.026 52.145 52.037 0.137 0.000 0.827 46 A CB -0.229 18.841 19.000 0.115 0.000 0.856 46 A HN 0.427 nan 8.150 nan 0.000 0.488 47 D N -0.323 120.109 120.400 0.052 0.000 2.332 47 D HA 0.424 5.063 4.640 -0.001 0.000 0.252 47 D C 0.497 176.750 176.300 -0.078 0.000 1.050 47 D CA 0.115 54.086 54.000 -0.048 0.000 0.970 47 D CB 1.427 42.148 40.800 -0.132 0.000 1.141 47 D HN 0.189 nan 8.370 nan 0.000 0.485 48 G N -0.044 108.704 108.800 -0.088 0.000 2.634 48 G HA2 0.015 3.975 3.960 -0.001 0.000 0.255 48 G HA3 0.015 3.975 3.960 -0.001 0.000 0.255 48 G C 0.923 175.766 174.900 -0.095 0.000 1.205 48 G CA -0.210 44.845 45.100 -0.076 0.000 0.884 48 G HN 0.449 nan 8.290 nan 0.000 0.549 49 K N -0.686 119.671 120.400 -0.072 0.000 2.074 49 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 49 K C 2.463 179.008 176.600 -0.092 0.000 1.048 49 K CA 2.107 58.350 56.287 -0.073 0.000 0.926 49 K CB -0.408 32.068 32.500 -0.040 0.000 0.713 49 K HN 0.473 nan 8.250 nan 0.000 0.444 50 T N 1.385 115.901 114.554 -0.064 0.000 2.684 50 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 50 T C 1.833 176.496 174.700 -0.062 0.000 1.036 50 T CA 1.681 63.752 62.100 -0.048 0.000 1.148 50 T CB -0.150 68.708 68.868 -0.017 0.000 0.863 50 T HN 0.210 nan 8.240 nan 0.000 0.436 51 I N 0.850 121.376 120.570 -0.074 0.000 2.353 51 I HA -0.159 4.011 4.170 -0.001 0.000 0.248 51 I C 2.833 178.819 176.117 -0.218 0.000 1.119 51 I CA 1.094 62.359 61.300 -0.059 0.000 1.417 51 I CB -0.417 37.532 38.000 -0.086 0.000 1.078 51 I HN 0.312 nan 8.210 nan 0.000 0.421 52 Q N 0.687 120.272 119.800 -0.359 0.000 2.096 52 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 52 Q C 2.020 177.445 176.000 -0.957 0.000 0.982 52 Q CA 1.699 57.113 55.803 -0.648 0.000 0.850 52 Q CB -0.193 28.255 28.738 -0.483 0.000 0.901 52 Q HN 0.571 nan 8.270 nan 0.000 0.422 53 E N 0.360 120.220 120.200 -0.567 0.000 2.153 53 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 53 E C 2.154 178.647 176.600 -0.178 0.000 0.988 53 E CA 1.258 57.431 56.400 -0.378 0.000 0.811 53 E CB -0.009 29.630 29.700 -0.101 0.000 0.746 53 E HN 0.313 nan 8.360 nan 0.000 0.466 54 S N -0.096 115.551 115.700 -0.089 0.000 2.428 54 S HA -0.147 4.322 4.470 -0.001 0.000 0.230 54 S C 1.743 176.390 174.600 0.078 0.000 1.014 54 S CA 0.709 58.932 58.200 0.039 0.000 0.957 54 S CB -0.396 62.869 63.200 0.109 0.000 0.784 54 S HN 0.383 nan 8.310 nan 0.000 0.499 55 H N -0.210 118.761 119.070 -0.167 0.000 2.357 55 H HA -0.037 4.518 4.556 -0.001 0.000 0.301 55 H C 1.810 177.158 175.328 0.034 0.000 1.082 55 H CA 1.764 57.751 56.048 -0.101 0.000 1.342 55 H CB -0.211 29.471 29.762 -0.134 0.000 1.389 55 H HN 0.582 nan 8.280 nan 0.000 0.511 56 Y N 0.772 121.134 120.300 0.104 0.000 2.145 56 Y HA -0.184 4.366 4.550 -0.001 0.000 0.286 56 Y C 2.833 178.752 175.900 0.031 0.000 1.145 56 Y CA 0.228 58.350 58.100 0.036 0.000 1.148 56 Y CB -0.067 38.401 38.460 0.013 0.000 0.981 56 Y HN 0.061 nan 8.280 nan 0.000 0.507 57 R N 0.400 121.011 120.500 0.184 0.000 2.083 57 R HA -0.199 4.140 4.340 -0.001 0.000 0.237 57 R C 2.610 178.967 176.300 0.096 0.000 1.137 57 R CA 1.256 57.426 56.100 0.116 0.000 0.951 57 R CB -0.681 29.671 30.300 0.087 0.000 0.851 57 R HN 0.329 nan 8.270 nan 0.000 0.434 58 A N 1.188 124.051 122.820 0.071 0.000 1.908 58 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 58 A C 2.215 179.866 177.584 0.112 0.000 1.181 58 A CA 1.247 53.316 52.037 0.053 0.000 0.627 58 A CB -0.519 18.427 19.000 -0.090 0.000 0.818 58 A HN 0.186 nan 8.150 nan 0.000 0.445 59 L N -1.011 120.275 121.223 0.105 0.000 2.093 59 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 59 L C 2.557 179.488 176.870 0.102 0.000 1.085 59 L CA 1.087 56.006 54.840 0.131 0.000 0.755 59 L CB -0.383 41.744 42.059 0.112 0.000 0.904 59 L HN 0.197 nan 8.230 nan 0.000 0.435 60 K N 0.538 120.990 120.400 0.087 0.000 2.057 60 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 60 K C 1.581 178.214 176.600 0.055 0.000 1.049 60 K CA 1.337 57.659 56.287 0.058 0.000 0.931 60 K CB -0.583 31.951 32.500 0.056 0.000 0.714 60 K HN 0.485 nan 8.250 nan 0.000 0.440 61 N N -0.121 118.620 118.700 0.068 0.000 2.571 61 N HA -0.062 4.678 4.740 -0.001 0.000 0.189 61 N C 0.548 176.090 175.510 0.053 0.000 1.154 61 N CA 0.449 53.533 53.050 0.056 0.000 0.907 61 N CB 0.211 38.736 38.487 0.063 0.000 0.977 61 N HN 0.321 nan 8.380 nan 0.000 0.449 62 G N 1.267 110.109 108.800 0.071 0.000 2.130 62 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.216 62 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.216 62 G C -0.048 174.890 174.900 0.064 0.000 0.999 62 G CA -0.536 44.594 45.100 0.051 0.000 0.686 62 G HN 0.367 nan 8.290 nan 0.000 0.515 63 F N 1.625 121.566 119.950 -0.015 0.000 2.602 63 F HA 0.528 5.054 4.527 -0.001 0.000 0.367 63 F C 0.317 176.108 175.800 -0.015 0.000 1.126 63 F CA 0.057 58.044 58.000 -0.021 0.000 1.321 63 F CB 0.644 39.636 39.000 -0.014 0.000 1.094 63 F HN -0.020 nan 8.300 nan 0.000 0.594 64 K N 7.445 127.185 120.400 -1.102 0.000 2.397 64 K HA 0.201 4.520 4.320 -0.001 0.000 0.253 64 K C 0.321 176.218 176.600 -1.172 0.000 0.932 64 K CA -0.781 55.047 56.287 -0.765 0.000 0.795 64 K CB 1.839 34.105 32.500 -0.391 0.000 1.159 64 K HN 0.716 nan 8.250 nan 0.000 0.424 65 L N 3.450 124.402 121.223 -0.452 0.000 2.064 65 L HA -0.307 4.033 4.340 -0.001 0.000 0.234 65 L C 1.728 178.440 176.870 -0.263 0.000 1.103 65 L CA 2.180 56.950 54.840 -0.116 0.000 0.824 65 L CB -0.224 41.878 42.059 0.071 0.000 0.919 65 L HN 0.649 nan 8.230 nan 0.000 0.447 66 R N -0.486 119.886 120.500 -0.213 0.000 2.341 66 R HA -0.124 4.215 4.340 -0.001 0.000 0.213 66 R C 1.886 178.111 176.300 -0.125 0.000 1.082 66 R CA 0.919 56.929 56.100 -0.150 0.000 1.017 66 R CB -0.346 30.019 30.300 0.109 0.000 0.860 66 R HN 0.623 nan 8.270 nan 0.000 0.473 67 E N 0.514 120.542 120.200 -0.287 0.000 2.338 67 E HA -0.106 4.244 4.350 -0.001 0.000 0.197 67 E C 1.801 178.456 176.600 0.091 0.000 1.007 67 E CA 0.679 56.989 56.400 -0.150 0.000 0.849 67 E CB 0.108 29.578 29.700 -0.384 0.000 0.774 67 E HN 0.361 nan 8.360 nan 0.000 0.506 68 A N 0.445 123.277 122.820 0.019 0.000 1.929 68 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 68 A C 1.617 179.255 177.584 0.090 0.000 1.176 68 A CA 0.861 52.954 52.037 0.093 0.000 0.628 68 A CB -0.418 18.589 19.000 0.011 0.000 0.816 68 A HN 0.160 nan 8.150 nan 0.000 0.444 69 F N -1.966 118.076 119.950 0.153 0.000 2.234 69 F HA -0.051 4.475 4.527 -0.001 0.000 0.299 69 F C 1.967 177.851 175.800 0.139 0.000 1.087 69 F CA 0.069 58.125 58.000 0.092 0.000 1.340 69 F CB -1.132 37.889 39.000 0.035 0.000 1.031 69 F HN 0.571 nan 8.300 nan 0.000 0.500 70 W N 1.269 122.674 121.300 0.174 0.000 2.355 70 W HA -0.178 4.482 4.660 -0.001 0.000 0.309 70 W C 2.169 178.751 176.519 0.105 0.000 1.206 70 W CA 1.914 59.324 57.345 0.109 0.000 1.284 70 W CB -0.425 29.068 29.460 0.055 0.000 1.145 70 W HN -0.030 nan 8.180 nan 0.000 0.502 71 I N -0.173 120.613 120.570 0.360 0.000 2.163 71 I HA -0.348 3.821 4.170 -0.001 0.000 0.243 71 I C 2.188 178.325 176.117 0.033 0.000 1.085 71 I CA 1.531 62.924 61.300 0.156 0.000 1.347 71 I CB -1.171 36.965 38.000 0.227 0.000 1.044 71 I HN -0.145 nan 8.210 nan 0.000 0.408 72 V N 0.927 120.905 119.914 0.106 0.000 2.295 72 V HA -0.304 3.816 4.120 -0.001 0.000 0.246 72 V C 2.554 178.714 176.094 0.110 0.000 1.049 72 V CA 1.983 64.362 62.300 0.132 0.000 1.024 72 V CB -0.655 31.269 31.823 0.169 0.000 0.648 72 V HN 0.399 nan 8.190 nan 0.000 0.447 73 K N -0.197 120.222 120.400 0.032 0.000 2.009 73 K HA -0.225 4.094 4.320 -0.001 0.000 0.210 73 K C 2.203 178.737 176.600 -0.110 0.000 1.049 73 K CA 1.740 58.002 56.287 -0.041 0.000 0.929 73 K CB -0.122 32.340 32.500 -0.065 0.000 0.714 73 K HN 0.381 nan 8.250 nan 0.000 0.440 74 E N 0.098 120.133 120.200 -0.277 0.000 2.110 74 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 74 E C 1.814 178.402 176.600 -0.020 0.000 0.988 74 E CA 0.926 57.151 56.400 -0.292 0.000 0.804 74 E CB -0.348 28.921 29.700 -0.720 0.000 0.745 74 E HN 0.351 nan 8.360 nan 0.000 0.458 75 F N 2.145 122.019 119.950 -0.127 0.000 2.134 75 F HA -0.136 4.391 4.527 -0.001 0.000 0.299 75 F C 2.150 177.971 175.800 0.035 0.000 1.097 75 F CA 1.257 59.234 58.000 -0.039 0.000 1.264 75 F CB 0.065 39.040 39.000 -0.043 0.000 1.001 75 F HN -0.148 nan 8.300 nan 0.000 0.479 76 R N 0.679 121.186 120.500 0.011 0.000 2.200 76 R HA -0.110 4.230 4.340 -0.001 0.000 0.234 76 R C 2.193 178.410 176.300 -0.138 0.000 1.127 76 R CA 1.046 57.095 56.100 -0.086 0.000 0.989 76 R CB -0.583 29.715 30.300 -0.004 0.000 0.869 76 R HN 0.406 nan 8.270 nan 0.000 0.459 77 R N -0.851 119.581 120.500 -0.113 0.000 2.148 77 R HA -0.099 4.241 4.340 -0.001 0.000 0.227 77 R C 1.233 177.308 176.300 -0.376 0.000 1.103 77 R CA 1.291 57.252 56.100 -0.233 0.000 0.983 77 R CB -0.117 30.009 30.300 -0.291 0.000 0.874 77 R HN 0.419 nan 8.270 nan 0.000 0.451 78 H N -1.985 116.928 119.070 -0.261 0.000 2.729 78 H HA 0.280 4.836 4.556 -0.001 0.000 0.263 78 H C 0.142 175.258 175.328 -0.353 0.000 0.961 78 H CA 0.040 55.928 56.048 -0.268 0.000 1.217 78 H CB 0.839 30.455 29.762 -0.243 0.000 1.447 78 H HN -0.063 nan 8.280 nan 0.000 0.496 79 S N -0.478 114.971 115.700 -0.417 0.000 2.618 79 S HA 0.434 4.903 4.470 -0.001 0.000 0.277 79 S C 0.145 174.558 174.600 -0.312 0.000 1.138 79 S CA -0.202 57.725 58.200 -0.456 0.000 0.844 79 S CB 1.242 63.953 63.200 -0.813 0.000 1.127 79 S HN 0.192 nan 8.310 nan 0.000 0.474 80 S N 0.834 116.447 115.700 -0.144 0.000 2.650 80 S HA 0.266 4.736 4.470 -0.001 0.000 0.240 80 S C 0.181 174.815 174.600 0.056 0.000 1.007 80 S CA -0.341 57.838 58.200 -0.034 0.000 0.984 80 S CB -0.111 63.073 63.200 -0.028 0.000 0.910 80 S HN 0.628 nan 8.310 nan 0.000 0.509 81 T N 5.471 120.092 114.554 0.112 0.000 2.908 81 T HA 0.209 4.559 4.350 -0.001 0.000 0.301 81 T C -2.570 172.264 174.700 0.224 0.000 1.019 81 T CA -0.219 61.998 62.100 0.196 0.000 1.152 81 T CB 0.188 69.232 68.868 0.294 0.000 0.966 81 T HN 0.209 nan 8.240 nan 0.000 0.540 82 P HA 0.140 nan 4.420 nan 0.000 0.264 82 P C -0.545 176.859 177.300 0.174 0.000 1.183 82 P CA 0.293 63.495 63.100 0.171 0.000 0.763 82 P CB 0.299 32.110 31.700 0.185 0.000 0.807 83 I N 3.090 123.756 120.570 0.160 0.000 2.436 83 I HA 0.279 4.449 4.170 -0.001 0.000 0.289 83 I C -0.533 175.662 176.117 0.130 0.000 1.010 83 I CA -0.966 60.408 61.300 0.123 0.000 1.098 83 I CB 2.130 40.196 38.000 0.109 0.000 1.266 83 I HN -0.048 nan 8.210 nan 0.000 0.434 84 V N 6.879 126.868 119.914 0.125 0.000 2.409 84 V HA 0.309 4.428 4.120 -0.001 0.000 0.291 84 V C -0.290 175.862 176.094 0.098 0.000 1.020 84 V CA -0.682 61.691 62.300 0.121 0.000 0.848 84 V CB 1.917 33.831 31.823 0.153 0.000 0.990 84 V HN 0.386 nan 8.190 nan 0.000 0.430 85 L N 6.159 127.451 121.223 0.114 0.000 2.281 85 L HA 0.522 4.861 4.340 -0.001 0.000 0.285 85 L C -0.149 176.801 176.870 0.134 0.000 1.074 85 L CA 0.350 55.275 54.840 0.141 0.000 0.817 85 L CB 0.981 43.164 42.059 0.207 0.000 1.168 85 L HN 0.760 nan 8.230 nan 0.000 0.434 86 M N 5.107 124.788 119.600 0.136 0.000 2.180 86 M HA 0.517 4.996 4.480 -0.001 0.000 0.350 86 M C -0.609 175.769 176.300 0.131 0.000 1.125 86 M CA 0.087 55.461 55.300 0.123 0.000 1.031 86 M CB 1.175 33.888 32.600 0.189 0.000 1.623 86 M HN 0.729 nan 8.290 nan 0.000 0.451 87 T N 2.959 117.550 114.554 0.062 0.000 2.840 87 T HA 0.465 4.814 4.350 -0.001 0.000 0.317 87 T C -1.637 173.016 174.700 -0.079 0.000 1.401 87 T CA -0.426 61.711 62.100 0.061 0.000 1.028 87 T CB 0.855 69.758 68.868 0.058 0.000 1.317 87 T HN 0.537 nan 8.240 nan 0.000 0.495 88 Y N 1.813 122.030 120.300 -0.139 0.000 2.300 88 Y HA 0.332 4.882 4.550 -0.001 0.000 0.328 88 Y C 1.157 176.899 175.900 -0.263 0.000 1.270 88 Y CA -0.244 57.702 58.100 -0.257 0.000 1.352 88 Y CB 0.471 38.567 38.460 -0.606 0.000 1.286 88 Y HN 0.785 nan 8.280 nan 0.000 0.536 89 Y N 1.802 121.964 120.300 -0.229 0.000 2.181 89 Y HA -0.295 4.255 4.550 -0.001 0.000 0.288 89 Y C 2.169 177.977 175.900 -0.154 0.000 1.146 89 Y CA 1.934 59.915 58.100 -0.199 0.000 1.164 89 Y CB -0.631 37.725 38.460 -0.174 0.000 0.982 89 Y HN 0.852 nan 8.280 nan 0.000 0.515 90 N N -0.236 118.326 118.700 -0.230 0.000 2.058 90 N HA -0.238 4.501 4.740 -0.001 0.000 0.200 90 N C -0.931 174.462 175.510 -0.196 0.000 1.033 90 N CA 2.925 55.852 53.050 -0.204 0.000 0.880 90 N CB -1.147 37.231 38.487 -0.181 0.000 1.069 90 N HN 0.195 nan 8.380 nan 0.000 0.461 91 P HA -0.136 nan 4.420 nan 0.000 0.215 91 P C 1.343 178.458 177.300 -0.308 0.000 1.157 91 P CA 1.327 64.323 63.100 -0.175 0.000 0.874 91 P CB -0.017 31.598 31.700 -0.143 0.000 0.790 92 I N -2.469 117.820 120.570 -0.468 0.000 2.142 92 I HA -0.295 3.874 4.170 -0.001 0.000 0.240 92 I C 2.437 178.341 176.117 -0.354 0.000 1.078 92 I CA 1.583 62.529 61.300 -0.590 0.000 1.343 92 I CB -0.721 37.019 38.000 -0.434 0.000 1.046 92 I HN -0.075 nan 8.210 nan 0.000 0.405 93 Y N 1.991 121.917 120.300 -0.624 0.000 2.151 93 Y HA -0.274 4.276 4.550 -0.001 0.000 0.284 93 Y C 2.653 178.409 175.900 -0.240 0.000 1.166 93 Y CA 1.686 59.454 58.100 -0.554 0.000 1.163 93 Y CB -0.262 37.672 38.460 -0.877 0.000 0.974 93 Y HN 0.021 nan 8.280 nan 0.000 0.511 94 R N -0.644 119.731 120.500 -0.209 0.000 2.115 94 R HA 0.015 4.354 4.340 -0.001 0.000 0.226 94 R C 2.270 178.485 176.300 -0.141 0.000 1.100 94 R CA 0.906 56.907 56.100 -0.166 0.000 0.980 94 R CB -0.363 29.920 30.300 -0.029 0.000 0.875 94 R HN 0.365 nan 8.270 nan 0.000 0.445 95 A N 0.614 123.368 122.820 -0.111 0.000 2.178 95 A HA 0.271 4.590 4.320 -0.001 0.000 0.211 95 A C 0.733 178.318 177.584 0.000 0.000 1.157 95 A CA 0.693 52.720 52.037 -0.015 0.000 0.780 95 A CB 0.246 19.289 19.000 0.072 0.000 0.828 95 A HN 0.376 nan 8.150 nan 0.000 0.476 96 G N -1.089 107.666 108.800 -0.075 0.000 3.380 96 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.685 96 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.685 96 G C 0.342 175.286 174.900 0.074 0.000 1.136 96 G CA -0.341 44.736 45.100 -0.037 0.000 1.011 96 G HN 0.573 nan 8.290 nan 0.000 0.471 97 V N 3.801 123.761 119.914 0.077 0.000 2.252 97 V HA -0.291 3.829 4.120 -0.001 0.000 0.249 97 V C 3.037 179.255 176.094 0.206 0.000 1.056 97 V CA 2.993 65.419 62.300 0.210 0.000 1.022 97 V CB -0.597 31.395 31.823 0.281 0.000 0.641 97 V HN 0.850 nan 8.190 nan 0.000 0.445 98 R N 0.215 120.782 120.500 0.112 0.000 2.083 98 R HA -0.191 4.149 4.340 -0.001 0.000 0.237 98 R C 2.249 178.592 176.300 0.071 0.000 1.137 98 R CA 2.090 58.229 56.100 0.065 0.000 0.951 98 R CB -0.316 30.001 30.300 0.028 0.000 0.851 98 R HN 0.618 nan 8.270 nan 0.000 0.434 99 N N -0.172 118.581 118.700 0.089 0.000 2.188 99 N HA -0.182 4.558 4.740 -0.001 0.000 0.184 99 N C 1.617 177.194 175.510 0.112 0.000 1.018 99 N CA 1.107 54.202 53.050 0.075 0.000 0.858 99 N CB -0.354 38.180 38.487 0.079 0.000 0.989 99 N HN 0.177 nan 8.380 nan 0.000 0.426 100 F N 2.185 122.179 119.950 0.074 0.000 2.102 100 F HA -0.046 4.481 4.527 -0.001 0.000 0.298 100 F C 2.199 178.073 175.800 0.122 0.000 1.105 100 F CA 1.073 59.169 58.000 0.161 0.000 1.239 100 F CB -0.342 38.777 39.000 0.200 0.000 0.991 100 F HN -0.103 nan 8.300 nan 0.000 0.474 101 L N -0.354 120.967 121.223 0.164 0.000 2.046 101 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 101 L C 2.766 179.568 176.870 -0.112 0.000 1.077 101 L CA 1.097 55.952 54.840 0.025 0.000 0.747 101 L CB -1.223 40.869 42.059 0.054 0.000 0.896 101 L HN 0.230 nan 8.230 nan 0.000 0.432 102 A N -0.131 122.630 122.820 -0.098 0.000 1.902 102 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 102 A C 2.248 179.689 177.584 -0.239 0.000 1.181 102 A CA 1.938 53.897 52.037 -0.129 0.000 0.623 102 A CB -0.488 18.460 19.000 -0.086 0.000 0.818 102 A HN 0.449 nan 8.150 nan 0.000 0.443 103 E N -0.394 119.597 120.200 -0.348 0.000 2.106 103 E HA -0.062 4.287 4.350 -0.001 0.000 0.192 103 E C 2.149 178.173 176.600 -0.961 0.000 0.984 103 E CA 0.900 56.920 56.400 -0.633 0.000 0.806 103 E CB -0.232 29.042 29.700 -0.709 0.000 0.750 103 E HN 0.558 nan 8.360 nan 0.000 0.458 104 A N 1.153 123.479 122.820 -0.824 0.000 1.877 104 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 104 A C 2.089 179.517 177.584 -0.261 0.000 1.186 104 A CA 1.931 53.669 52.037 -0.498 0.000 0.620 104 A CB -0.461 18.422 19.000 -0.195 0.000 0.822 104 A HN 0.099 nan 8.150 nan 0.000 0.443 105 K N 0.282 120.560 120.400 -0.203 0.000 2.057 105 K HA -0.008 4.312 4.320 -0.001 0.000 0.207 105 K C 1.976 178.496 176.600 -0.134 0.000 1.049 105 K CA 1.735 57.950 56.287 -0.119 0.000 0.931 105 K CB -0.658 31.785 32.500 -0.095 0.000 0.714 105 K HN 0.326 nan 8.250 nan 0.000 0.440 106 A N 0.217 122.918 122.820 -0.198 0.000 1.908 106 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 106 A C 2.171 179.663 177.584 -0.154 0.000 1.181 106 A CA 2.390 54.323 52.037 -0.175 0.000 0.627 106 A CB -1.036 17.838 19.000 -0.210 0.000 0.818 106 A HN 0.553 nan 8.150 nan 0.000 0.445 107 S N -2.236 113.341 115.700 -0.205 0.000 2.522 107 S HA 0.355 4.825 4.470 -0.001 0.000 0.227 107 S C 1.345 175.933 174.600 -0.021 0.000 0.986 107 S CA 1.233 59.374 58.200 -0.099 0.000 0.929 107 S CB -0.051 63.115 63.200 -0.057 0.000 0.769 107 S HN 1.918 nan 8.310 nan 0.000 0.529 108 G N -0.061 108.722 108.800 -0.027 0.000 2.205 108 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.180 108 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.180 108 G C -0.061 174.870 174.900 0.052 0.000 1.004 108 G CA -0.242 44.869 45.100 0.018 0.000 0.670 108 G HN 0.548 nan 8.290 nan 0.000 0.496 109 V N 1.542 121.484 119.914 0.047 0.000 2.763 109 V HA 0.225 4.345 4.120 -0.001 0.000 0.306 109 V C 1.091 177.221 176.094 0.060 0.000 1.059 109 V CA 1.003 63.349 62.300 0.076 0.000 1.138 109 V CB 1.287 33.163 31.823 0.088 0.000 0.940 109 V HN 0.321 nan 8.190 nan 0.000 0.489 110 D N 2.289 122.740 120.400 0.083 0.000 2.379 110 D HA 0.219 4.858 4.640 -0.001 0.000 0.218 110 D C 0.674 177.020 176.300 0.077 0.000 1.006 110 D CA 1.004 55.051 54.000 0.079 0.000 0.893 110 D CB 1.132 41.994 40.800 0.104 0.000 1.019 110 D HN 0.698 nan 8.370 nan 0.000 0.503 111 G N 0.403 109.256 108.800 0.088 0.000 2.690 111 G HA2 0.611 4.571 3.960 -0.001 0.000 0.291 111 G HA3 0.611 4.571 3.960 -0.001 0.000 0.291 111 G C -1.730 173.208 174.900 0.064 0.000 1.403 111 G CA -0.520 44.618 45.100 0.062 0.000 0.864 111 G HN 0.064 nan 8.290 nan 0.000 0.480 112 I N 0.111 120.706 120.570 0.042 0.000 2.647 112 I HA 0.690 4.860 4.170 -0.001 0.000 0.295 112 I C -1.705 174.398 176.117 -0.024 0.000 1.078 112 I CA -1.289 60.060 61.300 0.082 0.000 1.048 112 I CB 2.250 40.381 38.000 0.218 0.000 1.239 112 I HN 0.472 nan 8.210 nan 0.000 0.421 113 L N 8.610 129.808 121.223 -0.041 0.000 2.343 113 L HA 0.543 4.883 4.340 -0.001 0.000 0.278 113 L C -1.472 175.317 176.870 -0.136 0.000 0.996 113 L CA -0.372 54.379 54.840 -0.150 0.000 0.831 113 L CB 1.605 43.590 42.059 -0.125 0.000 1.232 113 L HN 0.330 nan 8.230 nan 0.000 0.413 114 V N 6.789 126.550 119.914 -0.256 0.000 2.288 114 V HA 0.139 4.259 4.120 -0.001 0.000 0.266 114 V C 1.426 177.340 176.094 -0.300 0.000 1.048 114 V CA -0.295 61.839 62.300 -0.276 0.000 0.842 114 V CB 0.839 32.400 31.823 -0.438 0.000 1.064 114 V HN 0.789 nan 8.190 nan 0.000 0.472 115 V N 3.487 123.207 119.914 -0.324 0.000 2.277 115 V HA -0.233 3.887 4.120 -0.001 0.000 0.255 115 V C 1.493 177.405 176.094 -0.304 0.000 1.074 115 V CA 2.541 64.613 62.300 -0.380 0.000 1.058 115 V CB -0.316 31.037 31.823 -0.783 0.000 0.656 115 V HN 1.143 nan 8.190 nan 0.000 0.449 116 D N -1.081 119.141 120.400 -0.295 0.000 2.891 116 D HA 0.199 4.838 4.640 -0.001 0.000 0.312 116 D C -0.109 176.059 176.300 -0.219 0.000 1.354 116 D CA -0.599 53.298 54.000 -0.172 0.000 0.838 116 D CB -0.106 40.662 40.800 -0.053 0.000 1.117 116 D HN 0.290 nan 8.370 nan 0.000 0.473 117 L N 1.687 122.726 121.223 -0.307 0.000 2.562 117 L HA 0.248 4.588 4.340 -0.001 0.000 0.271 117 L C -2.273 174.373 176.870 -0.373 0.000 1.167 117 L CA -0.988 53.551 54.840 -0.503 0.000 0.917 117 L CB 0.063 41.832 42.059 -0.483 0.000 1.187 117 L HN -0.105 nan 8.230 nan 0.000 0.482 118 P HA -0.038 nan 4.420 nan 0.000 0.267 118 P C 0.892 178.096 177.300 -0.160 0.000 1.209 118 P CA -0.038 62.881 63.100 -0.302 0.000 0.763 118 P CB 0.961 32.409 31.700 -0.421 0.000 0.816 119 V N 4.860 124.738 119.914 -0.061 0.000 2.380 119 V HA -0.282 3.837 4.120 -0.001 0.000 0.251 119 V C 1.650 177.791 176.094 0.080 0.000 1.063 119 V CA 1.838 64.145 62.300 0.010 0.000 1.055 119 V CB -1.199 30.635 31.823 0.018 0.000 0.657 119 V HN 0.500 nan 8.190 nan 0.000 0.455 120 F N 0.916 120.807 119.950 -0.098 0.000 2.250 120 F HA -0.165 4.361 4.527 -0.001 0.000 0.301 120 F C 2.074 177.950 175.800 0.127 0.000 1.077 120 F CA 2.353 60.329 58.000 -0.040 0.000 1.348 120 F CB -0.346 38.571 39.000 -0.138 0.000 1.040 120 F HN 0.475 nan 8.300 nan 0.000 0.509 121 H N -1.922 117.110 119.070 -0.063 0.000 2.705 121 H HA 0.326 4.882 4.556 -0.001 0.000 0.269 121 H C 2.176 177.507 175.328 0.006 0.000 0.998 121 H CA 0.130 56.121 56.048 -0.095 0.000 1.193 121 H CB 0.259 29.979 29.762 -0.070 0.000 1.485 121 H HN 0.251 nan 8.280 nan 0.000 0.521 122 A N 2.249 125.145 122.820 0.127 0.000 1.870 122 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 122 A C 2.131 179.844 177.584 0.215 0.000 1.224 122 A CA 1.766 53.913 52.037 0.184 0.000 0.650 122 A CB -0.253 18.811 19.000 0.106 0.000 0.836 122 A HN 0.154 nan 8.150 nan 0.000 0.454 123 K N -0.592 119.869 120.400 0.102 0.000 2.000 123 K HA -0.237 4.082 4.320 -0.001 0.000 0.218 123 K C 1.999 178.649 176.600 0.083 0.000 1.053 123 K CA 1.877 58.205 56.287 0.069 0.000 0.946 123 K CB -0.927 31.582 32.500 0.014 0.000 0.723 123 K HN 0.790 nan 8.250 nan 0.000 0.446 124 E N -0.165 120.069 120.200 0.057 0.000 2.097 124 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 124 E C 2.044 178.698 176.600 0.089 0.000 1.000 124 E CA 1.096 57.520 56.400 0.040 0.000 0.804 124 E CB -0.196 29.497 29.700 -0.011 0.000 0.740 124 E HN 0.242 nan 8.360 nan 0.000 0.454 125 F N 1.490 121.471 119.950 0.051 0.000 2.069 125 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 125 F C 2.705 178.567 175.800 0.104 0.000 1.113 125 F CA 2.433 60.489 58.000 0.094 0.000 1.214 125 F CB -0.926 38.146 39.000 0.120 0.000 0.978 125 F HN 0.136 nan 8.300 nan 0.000 0.474 126 T N -2.079 112.573 114.554 0.164 0.000 2.788 126 T HA -0.213 4.137 4.350 -0.001 0.000 0.268 126 T C 1.716 176.394 174.700 -0.038 0.000 1.044 126 T CA 1.725 63.879 62.100 0.090 0.000 1.139 126 T CB -0.726 68.281 68.868 0.231 0.000 0.867 126 T HN 0.519 nan 8.240 nan 0.000 0.454 127 E N 0.808 120.994 120.200 -0.023 0.000 2.077 127 E HA 0.006 4.356 4.350 -0.001 0.000 0.193 127 E C 2.216 178.768 176.600 -0.080 0.000 0.989 127 E CA 1.294 57.672 56.400 -0.036 0.000 0.800 127 E CB -0.297 29.392 29.700 -0.017 0.000 0.746 127 E HN 0.571 nan 8.360 nan 0.000 0.452 128 I N 0.950 121.440 120.570 -0.134 0.000 2.315 128 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 128 I C 2.496 178.492 176.117 -0.201 0.000 1.117 128 I CA 0.714 61.921 61.300 -0.155 0.000 1.404 128 I CB -0.258 37.645 38.000 -0.163 0.000 1.071 128 I HN 0.086 nan 8.210 nan 0.000 0.419 129 A N 0.851 123.480 122.820 -0.318 0.000 1.898 129 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 129 A C 2.472 179.985 177.584 -0.120 0.000 1.181 129 A CA 1.416 53.297 52.037 -0.259 0.000 0.620 129 A CB -0.589 18.215 19.000 -0.326 0.000 0.819 129 A HN 0.309 nan 8.150 nan 0.000 0.442 130 R N -0.223 120.224 120.500 -0.088 0.000 2.083 130 R HA -0.134 4.205 4.340 -0.001 0.000 0.237 130 R C 2.257 178.531 176.300 -0.042 0.000 1.137 130 R CA 1.561 57.635 56.100 -0.043 0.000 0.951 130 R CB -0.441 29.844 30.300 -0.024 0.000 0.851 130 R HN 0.424 nan 8.270 nan 0.000 0.434 131 A N 0.449 123.238 122.820 -0.050 0.000 2.019 131 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 131 A C 2.108 179.666 177.584 -0.044 0.000 1.164 131 A CA 1.580 53.592 52.037 -0.042 0.000 0.644 131 A CB -0.422 18.553 19.000 -0.042 0.000 0.805 131 A HN 0.528 nan 8.150 nan 0.000 0.449 132 A N -1.803 120.983 122.820 -0.056 0.000 2.251 132 A HA 0.422 4.742 4.320 -0.001 0.000 0.209 132 A C 1.720 179.277 177.584 -0.045 0.000 1.187 132 A CA 1.105 53.109 52.037 -0.054 0.000 0.823 132 A CB -0.887 18.075 19.000 -0.063 0.000 0.846 132 A HN 1.855 nan 8.150 nan 0.000 0.486 133 G N -0.728 108.049 108.800 -0.037 0.000 2.147 133 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.244 133 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.244 133 G C -0.086 174.804 174.900 -0.016 0.000 1.005 133 G CA 0.314 45.400 45.100 -0.024 0.000 0.713 133 G HN 0.335 nan 8.290 nan 0.000 0.515 134 I N 0.687 121.243 120.570 -0.024 0.000 2.354 134 I HA 0.317 4.486 4.170 -0.001 0.000 0.292 134 I C 0.788 176.905 176.117 -0.000 0.000 0.989 134 I CA -0.776 60.520 61.300 -0.008 0.000 1.188 134 I CB 1.385 39.378 38.000 -0.012 0.000 1.342 134 I HN 0.053 nan 8.210 nan 0.000 0.457 135 K N 3.775 124.188 120.400 0.022 0.000 2.202 135 K HA 0.315 4.635 4.320 -0.001 0.000 0.264 135 K C 0.322 176.932 176.600 0.018 0.000 1.010 135 K CA -0.333 55.972 56.287 0.031 0.000 0.940 135 K CB 0.853 33.383 32.500 0.050 0.000 0.983 135 K HN 0.671 nan 8.250 nan 0.000 0.475 136 T N -1.971 112.606 114.554 0.038 0.000 2.902 136 T HA 0.467 4.817 4.350 -0.001 0.000 0.283 136 T C -0.264 174.386 174.700 -0.083 0.000 1.009 136 T CA -0.896 61.209 62.100 0.009 0.000 1.051 136 T CB 1.200 70.191 68.868 0.205 0.000 0.999 136 T HN 0.154 nan 8.240 nan 0.000 0.474 137 V N 3.207 122.947 119.914 -0.290 0.000 2.482 137 V HA 0.511 4.630 4.120 -0.001 0.000 0.295 137 V C -1.140 174.727 176.094 -0.378 0.000 1.026 137 V CA -0.820 61.240 62.300 -0.400 0.000 0.856 137 V CB 0.954 32.368 31.823 -0.680 0.000 1.001 137 V HN 0.883 nan 8.190 nan 0.000 0.424 138 F N 4.269 124.182 119.950 -0.061 0.000 2.458 138 F HA 0.645 5.172 4.527 -0.001 0.000 0.330 138 F C 0.060 175.891 175.800 0.052 0.000 1.082 138 F CA -0.634 57.367 58.000 0.001 0.000 0.995 138 F CB 1.838 40.844 39.000 0.009 0.000 1.170 138 F HN 0.336 nan 8.300 nan 0.000 0.478 139 L N 2.626 123.965 121.223 0.194 0.000 2.322 139 L HA 0.894 5.233 4.340 -0.001 0.000 0.279 139 L C -0.948 175.974 176.870 0.088 0.000 1.036 139 L CA -0.373 54.537 54.840 0.118 0.000 0.807 139 L CB 1.249 43.331 42.059 0.039 0.000 1.226 139 L HN 0.740 nan 8.230 nan 0.000 0.433 140 A N 3.818 126.663 122.820 0.042 0.000 2.455 140 A HA 0.864 5.184 4.320 -0.001 0.000 0.300 140 A C -0.993 176.599 177.584 0.014 0.000 1.040 140 A CA -0.143 51.917 52.037 0.039 0.000 0.697 140 A CB 1.575 20.614 19.000 0.065 0.000 1.265 140 A HN 0.975 nan 8.150 nan 0.000 0.407 141 A N 2.323 125.151 122.820 0.012 0.000 2.282 141 A HA 0.877 5.196 4.320 -0.001 0.000 0.324 141 A C -2.100 175.494 177.584 0.017 0.000 1.119 141 A CA -1.873 50.171 52.037 0.013 0.000 0.880 141 A CB 0.348 19.353 19.000 0.009 0.000 1.294 141 A HN 0.449 nan 8.150 nan 0.000 0.493 142 P HA -0.120 nan 4.420 nan 0.000 0.221 142 P C 0.559 177.863 177.300 0.007 0.000 1.145 142 P CA 1.341 64.426 63.100 -0.026 0.000 0.795 142 P CB 0.015 31.670 31.700 -0.074 0.000 0.775 143 N N -1.753 116.966 118.700 0.031 0.000 2.313 143 N HA 0.004 4.744 4.740 -0.001 0.000 0.207 143 N C -0.530 174.988 175.510 0.013 0.000 1.141 143 N CA 0.296 53.360 53.050 0.024 0.000 0.830 143 N CB -0.751 37.752 38.487 0.027 0.000 1.008 143 N HN -0.085 nan 8.380 nan 0.000 0.481 144 T N 3.926 118.487 114.554 0.012 0.000 2.743 144 T HA 0.310 4.660 4.350 -0.001 0.000 0.293 144 T C -2.390 172.316 174.700 0.010 0.000 0.945 144 T CA -1.020 61.087 62.100 0.012 0.000 1.030 144 T CB 1.864 70.743 68.868 0.019 0.000 0.912 144 T HN 0.237 nan 8.240 nan 0.000 0.483 145 P HA 0.294 nan 4.420 nan 0.000 0.277 145 P C 0.162 177.466 177.300 0.007 0.000 1.240 145 P CA -0.441 62.662 63.100 0.005 0.000 0.798 145 P CB 1.068 32.770 31.700 0.002 0.000 0.979 146 D N 1.321 121.726 120.400 0.007 0.000 2.149 146 D HA -0.207 4.433 4.640 -0.001 0.000 0.194 146 D C 1.604 177.906 176.300 0.004 0.000 1.001 146 D CA 1.767 55.773 54.000 0.009 0.000 0.849 146 D CB -0.375 40.430 40.800 0.009 0.000 0.939 146 D HN 0.479 nan 8.370 nan 0.000 0.449 147 E N 0.083 120.283 120.200 0.000 0.000 2.130 147 E HA -0.154 4.195 4.350 -0.001 0.000 0.196 147 E C 2.067 178.661 176.600 -0.010 0.000 0.998 147 E CA 0.840 57.237 56.400 -0.005 0.000 0.806 147 E CB -0.107 29.590 29.700 -0.005 0.000 0.738 147 E HN 0.200 nan 8.360 nan 0.000 0.459 148 R N -0.047 120.448 120.500 -0.009 0.000 2.119 148 R HA 0.054 4.393 4.340 -0.001 0.000 0.222 148 R C 2.180 178.470 176.300 -0.016 0.000 1.088 148 R CA 0.446 56.537 56.100 -0.016 0.000 0.984 148 R CB -0.114 30.180 30.300 -0.010 0.000 0.884 148 R HN 0.203 nan 8.270 nan 0.000 0.447 149 L N 0.842 122.065 121.223 0.000 0.000 2.083 149 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 149 L C 2.443 179.313 176.870 -0.000 0.000 1.083 149 L CA 1.296 56.143 54.840 0.012 0.000 0.752 149 L CB -0.317 41.758 42.059 0.027 0.000 0.899 149 L HN 0.085 nan 8.230 nan 0.000 0.433 150 K N 0.130 120.525 120.400 -0.007 0.000 2.025 150 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 150 K C 1.787 178.365 176.600 -0.037 0.000 1.049 150 K CA 1.539 57.818 56.287 -0.013 0.000 0.933 150 K CB -0.481 32.014 32.500 -0.009 0.000 0.714 150 K HN 0.047 nan 8.250 nan 0.000 0.438 151 V N 1.101 120.984 119.914 -0.051 0.000 2.407 151 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 151 V C 2.287 178.292 176.094 -0.148 0.000 1.055 151 V CA 1.786 64.036 62.300 -0.084 0.000 1.049 151 V CB -0.396 31.380 31.823 -0.077 0.000 0.662 151 V HN 0.287 nan 8.190 nan 0.000 0.455 152 I N 0.191 120.679 120.570 -0.136 0.000 2.252 152 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 152 I C 2.369 178.393 176.117 -0.154 0.000 1.102 152 I CA 1.886 63.063 61.300 -0.204 0.000 1.385 152 I CB -0.371 37.590 38.000 -0.065 0.000 1.064 152 I HN 0.347 nan 8.210 nan 0.000 0.414 153 D N 1.104 121.471 120.400 -0.054 0.000 2.117 153 D HA -0.222 4.417 4.640 -0.001 0.000 0.197 153 D C 1.709 177.992 176.300 -0.028 0.000 0.987 153 D CA 1.420 55.415 54.000 -0.008 0.000 0.829 153 D CB -0.060 40.748 40.800 0.013 0.000 0.961 153 D HN 0.205 nan 8.370 nan 0.000 0.460 154 D N -0.715 119.652 120.400 -0.056 0.000 2.263 154 D HA -0.098 4.541 4.640 -0.001 0.000 0.208 154 D C 1.856 178.116 176.300 -0.067 0.000 0.971 154 D CA 0.599 54.569 54.000 -0.049 0.000 0.867 154 D CB -0.105 40.665 40.800 -0.048 0.000 0.929 154 D HN 0.414 nan 8.370 nan 0.000 0.492 155 M N -0.127 119.384 119.600 -0.148 0.000 2.510 155 M HA 0.010 4.490 4.480 -0.001 0.000 0.256 155 M C 0.366 176.653 176.300 -0.021 0.000 1.132 155 M CA 0.450 55.645 55.300 -0.176 0.000 1.105 155 M CB 0.444 32.736 32.600 -0.515 0.000 1.375 155 M HN -0.267 nan 8.290 nan 0.000 0.477 156 T N 1.037 115.603 114.554 0.021 0.000 2.814 156 T HA 0.128 4.477 4.350 -0.001 0.000 0.297 156 T C 1.211 175.988 174.700 0.129 0.000 0.956 156 T CA 0.095 62.308 62.100 0.189 0.000 1.123 156 T CB 0.944 69.924 68.868 0.186 0.000 0.902 156 T HN 0.391 nan 8.240 nan 0.000 0.528 157 T N -0.395 114.241 114.554 0.137 0.000 2.975 157 T HA 0.297 4.647 4.350 -0.001 0.000 0.257 157 T C 1.720 176.469 174.700 0.082 0.000 1.003 157 T CA 0.219 62.372 62.100 0.088 0.000 0.932 157 T CB 0.311 69.223 68.868 0.073 0.000 1.087 157 T HN 0.554 nan 8.240 nan 0.000 0.512 158 G N 1.576 110.422 108.800 0.078 0.000 2.765 158 G HA2 0.537 4.496 3.960 -0.001 0.000 0.218 158 G HA3 0.537 4.496 3.960 -0.001 0.000 0.218 158 G C 0.003 175.045 174.900 0.237 0.000 1.271 158 G CA 0.125 45.284 45.100 0.099 0.000 0.865 158 G HN 0.724 nan 8.290 nan 0.000 0.604 159 F N -1.910 118.106 119.950 0.110 0.000 2.765 159 F HA 0.576 5.102 4.527 -0.001 0.000 0.313 159 F C -1.281 174.638 175.800 0.197 0.000 1.136 159 F CA -1.685 56.388 58.000 0.121 0.000 0.952 159 F CB 0.815 39.889 39.000 0.124 0.000 1.268 159 F HN 0.079 nan 8.300 nan 0.000 0.441 160 V N 2.915 123.065 119.914 0.394 0.000 2.530 160 V HA 0.159 4.278 4.120 -0.001 0.000 0.282 160 V C -0.891 175.501 176.094 0.497 0.000 1.048 160 V CA -0.252 62.246 62.300 0.329 0.000 0.997 160 V CB 0.863 32.834 31.823 0.247 0.000 0.987 160 V HN 0.720 nan 8.190 nan 0.000 0.477 161 Y N 6.197 126.632 120.300 0.224 0.000 2.417 161 Y HA 0.552 5.101 4.550 -0.001 0.000 0.336 161 Y C -0.362 175.627 175.900 0.149 0.000 0.961 161 Y CA -1.498 56.740 58.100 0.231 0.000 1.215 161 Y CB 0.868 39.426 38.460 0.162 0.000 1.120 161 Y HN 0.501 nan 8.280 nan 0.000 0.499 162 L N 7.683 128.933 121.223 0.045 0.000 2.292 162 L HA 0.639 4.978 4.340 -0.001 0.000 0.284 162 L C -0.184 176.579 176.870 -0.177 0.000 1.065 162 L CA -1.018 53.811 54.840 -0.019 0.000 0.806 162 L CB 0.953 43.094 42.059 0.137 0.000 1.175 162 L HN 0.477 nan 8.230 nan 0.000 0.431 163 V N -0.017 119.865 119.914 -0.054 0.000 3.102 163 V HA 0.789 4.909 4.120 -0.001 0.000 0.312 163 V C -0.516 175.671 176.094 0.155 0.000 1.135 163 V CA -0.591 61.707 62.300 -0.003 0.000 1.022 163 V CB 2.074 33.733 31.823 -0.273 0.000 1.056 163 V HN 0.700 nan 8.190 nan 0.000 0.436 164 S N 1.408 117.201 115.700 0.155 0.000 2.776 164 S HA 0.479 4.949 4.470 -0.001 0.000 0.284 164 S C 0.156 174.809 174.600 0.089 0.000 1.160 164 S CA -0.613 57.607 58.200 0.034 0.000 1.051 164 S CB 1.230 64.241 63.200 -0.316 0.000 1.037 164 S HN 0.918 nan 8.310 nan 0.000 0.485 165 L N 4.471 125.740 121.223 0.076 0.000 2.465 165 L HA 0.023 4.362 4.340 -0.001 0.000 0.224 165 L C 1.081 177.924 176.870 -0.044 0.000 1.145 165 L CA 0.884 55.710 54.840 -0.024 0.000 0.834 165 L CB -0.272 41.726 42.059 -0.102 0.000 0.944 165 L HN 0.804 nan 8.230 nan 0.000 0.451 166 Y N 0.339 120.576 120.300 -0.104 0.000 2.241 166 Y HA -0.143 4.407 4.550 -0.001 0.000 0.286 166 Y C 1.934 177.785 175.900 -0.083 0.000 1.166 166 Y CA 0.907 58.947 58.100 -0.100 0.000 1.203 166 Y CB -0.988 37.389 38.460 -0.138 0.000 0.977 166 Y HN 0.322 nan 8.280 nan 0.000 0.529 167 G N -0.432 108.412 108.800 0.073 0.000 2.562 167 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.250 167 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.250 167 G C -0.058 174.850 174.900 0.013 0.000 1.269 167 G CA -0.083 45.032 45.100 0.026 0.000 0.919 167 G HN 0.567 nan 8.290 nan 0.000 0.574 168 T N -2.249 112.311 114.554 0.011 0.000 2.949 168 T HA 0.789 5.138 4.350 -0.001 0.000 0.287 168 T C 0.805 175.523 174.700 0.029 0.000 1.034 168 T CA 0.672 62.774 62.100 0.004 0.000 1.018 168 T CB 1.538 70.423 68.868 0.028 0.000 1.135 168 T HN 2.008 nan 8.240 nan 0.000 0.532 174 E N 1.833 122.113 120.200 0.133 0.000 2.248 174 E HA 0.389 4.739 4.350 -0.001 0.000 0.272 174 E C 0.183 176.784 176.600 0.003 0.000 1.008 174 E CA -1.020 55.461 56.400 0.135 0.000 0.856 174 E CB 1.742 31.508 29.700 0.111 0.000 1.120 174 E HN 0.145 nan 8.360 nan 0.000 0.397 175 I N 3.968 124.501 120.570 -0.063 0.000 2.533 175 I HA 0.067 4.237 4.170 -0.001 0.000 0.284 175 I C -1.724 174.281 176.117 -0.187 0.000 1.109 175 I CA -2.244 58.900 61.300 -0.261 0.000 1.412 175 I CB -0.504 37.190 38.000 -0.509 0.000 1.396 175 I HN 0.292 nan 8.210 nan 0.000 0.543 176 P HA 0.056 nan 4.420 nan 0.000 0.268 176 P C 0.389 177.553 177.300 -0.227 0.000 1.205 176 P CA -0.370 62.583 63.100 -0.244 0.000 0.771 176 P CB 0.895 32.359 31.700 -0.394 0.000 0.858 177 K N 1.176 121.522 120.400 -0.089 0.000 2.160 177 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 177 K C 1.888 178.413 176.600 -0.125 0.000 1.047 177 K CA 1.653 57.937 56.287 -0.005 0.000 0.930 177 K CB -1.274 31.214 32.500 -0.019 0.000 0.720 177 K HN 0.509 nan 8.250 nan 0.000 0.450 178 T N 0.384 114.759 114.554 -0.299 0.000 2.962 178 T HA -0.019 4.330 4.350 -0.001 0.000 0.270 178 T C 1.711 176.139 174.700 -0.453 0.000 1.088 178 T CA 1.176 63.054 62.100 -0.371 0.000 1.127 178 T CB -0.024 68.513 68.868 -0.552 0.000 0.883 178 T HN 0.302 nan 8.240 nan 0.000 0.493 179 A N -0.758 121.691 122.820 -0.620 0.000 1.903 179 A HA 0.177 4.497 4.320 -0.001 0.000 0.213 179 A C 1.946 179.183 177.584 -0.578 0.000 1.185 179 A CA 0.702 52.179 52.037 -0.933 0.000 0.628 179 A CB -0.862 17.245 19.000 -1.489 0.000 0.830 179 A HN 0.642 nan 8.150 nan 0.000 0.446 180 Y N 0.192 120.334 120.300 -0.262 0.000 2.224 180 Y HA -0.219 4.331 4.550 -0.001 0.000 0.289 180 Y C 2.390 178.265 175.900 -0.042 0.000 1.146 180 Y CA 1.386 59.450 58.100 -0.059 0.000 1.182 180 Y CB 0.058 38.489 38.460 -0.047 0.000 0.983 180 Y HN 0.443 nan 8.280 nan 0.000 0.524 181 D N 0.320 120.750 120.400 0.050 0.000 2.178 181 D HA -0.163 4.476 4.640 -0.001 0.000 0.202 181 D C 2.114 178.423 176.300 0.015 0.000 0.974 181 D CA 0.844 54.855 54.000 0.019 0.000 0.841 181 D CB 0.011 40.793 40.800 -0.030 0.000 0.953 181 D HN 0.319 nan 8.370 nan 0.000 0.478 182 L N 0.984 122.191 121.223 -0.028 0.000 2.056 182 L HA -0.101 4.239 4.340 -0.001 0.000 0.207 182 L C 2.331 179.269 176.870 0.113 0.000 1.078 182 L CA 1.243 56.094 54.840 0.019 0.000 0.749 182 L CB -1.028 41.017 42.059 -0.024 0.000 0.901 182 L HN 0.101 nan 8.230 nan 0.000 0.433 183 L N -0.122 121.212 121.223 0.185 0.000 2.017 183 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 183 L C 2.733 179.692 176.870 0.148 0.000 1.073 183 L CA 2.094 57.067 54.840 0.221 0.000 0.745 183 L CB -0.775 41.468 42.059 0.307 0.000 0.894 183 L HN 0.373 nan 8.230 nan 0.000 0.432 184 R N -0.728 119.849 120.500 0.129 0.000 2.081 184 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 184 R C 2.473 178.813 176.300 0.067 0.000 1.131 184 R CA 1.641 57.795 56.100 0.090 0.000 0.960 184 R CB -0.177 30.167 30.300 0.073 0.000 0.856 184 R HN 0.356 nan 8.270 nan 0.000 0.436 185 R N -0.330 120.206 120.500 0.060 0.000 2.092 185 R HA -0.048 4.292 4.340 -0.001 0.000 0.231 185 R C 2.297 178.630 176.300 0.055 0.000 1.119 185 R CA 1.180 57.308 56.100 0.046 0.000 0.970 185 R CB -0.243 30.078 30.300 0.035 0.000 0.864 185 R HN 0.268 nan 8.270 nan 0.000 0.440 186 A N 1.484 124.348 122.820 0.074 0.000 1.873 186 A HA -0.148 4.172 4.320 -0.001 0.000 0.215 186 A C 1.797 179.426 177.584 0.075 0.000 1.186 186 A CA 1.256 53.342 52.037 0.081 0.000 0.616 186 A CB -0.129 18.936 19.000 0.109 0.000 0.823 186 A HN 0.024 nan 8.150 nan 0.000 0.442 187 K N -0.320 120.126 120.400 0.077 0.000 2.211 187 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 187 K C 1.900 178.531 176.600 0.051 0.000 1.050 187 K CA 1.334 57.661 56.287 0.067 0.000 0.945 187 K CB -0.398 32.144 32.500 0.069 0.000 0.732 187 K HN 0.572 nan 8.250 nan 0.000 0.451 188 R N 0.267 120.795 120.500 0.046 0.000 2.276 188 R HA 0.117 4.457 4.340 -0.001 0.000 0.203 188 R C 1.513 177.831 176.300 0.030 0.000 1.017 188 R CA 0.572 56.693 56.100 0.035 0.000 1.010 188 R CB 0.201 30.519 30.300 0.031 0.000 0.900 188 R HN 0.136 nan 8.270 nan 0.000 0.469 189 I N -1.611 118.980 120.570 0.035 0.000 4.398 189 I HA 0.089 4.258 4.170 -0.001 0.000 0.310 189 I C 0.086 176.222 176.117 0.032 0.000 1.232 189 I CA -0.322 60.995 61.300 0.029 0.000 1.312 189 I CB 0.804 38.820 38.000 0.027 0.000 1.347 189 I HN -0.026 nan 8.210 nan 0.000 0.454 190 C N 2.197 121.524 119.300 0.044 0.000 2.585 190 C HA 0.178 4.637 4.460 -0.001 0.000 0.406 190 C C 1.926 176.943 174.990 0.045 0.000 1.312 190 C CA -0.161 58.887 59.018 0.050 0.000 1.924 190 C CB 0.121 27.906 27.740 0.074 0.000 2.578 190 C HN 0.384 nan 8.230 nan 0.000 0.580 191 R N 1.316 121.839 120.500 0.038 0.000 2.189 191 R HA 0.045 4.384 4.340 -0.001 0.000 0.203 191 R C 0.779 177.100 176.300 0.035 0.000 1.012 191 R CA 0.263 56.381 56.100 0.030 0.000 1.015 191 R CB -0.002 30.311 30.300 0.022 0.000 0.938 191 R HN 0.695 nan 8.270 nan 0.000 0.472 192 N N 1.734 120.465 118.700 0.052 0.000 2.399 192 N HA 0.025 4.765 4.740 -0.001 0.000 0.250 192 N C -0.295 175.256 175.510 0.069 0.000 1.272 192 N CA 0.396 53.486 53.050 0.066 0.000 0.928 192 N CB 0.744 39.294 38.487 0.106 0.000 1.158 192 N HN 0.010 nan 8.380 nan 0.000 0.463 193 K N 0.253 120.679 120.400 0.043 0.000 2.168 193 K HA 0.291 4.610 4.320 -0.001 0.000 0.258 193 K C -0.264 176.432 176.600 0.159 0.000 1.010 193 K CA -0.487 55.810 56.287 0.016 0.000 0.929 193 K CB 0.897 33.268 32.500 -0.216 0.000 0.998 193 K HN 0.364 nan 8.250 nan 0.000 0.479 194 V N -1.868 118.164 119.914 0.196 0.000 2.735 194 V HA 0.826 4.945 4.120 -0.001 0.000 0.310 194 V C -0.928 175.347 176.094 0.303 0.000 1.061 194 V CA -0.844 61.629 62.300 0.289 0.000 0.913 194 V CB 1.616 33.560 31.823 0.203 0.000 1.005 194 V HN 0.831 nan 8.190 nan 0.000 0.428 195 A N 3.840 126.869 122.820 0.348 0.000 2.337 195 A HA 0.962 5.282 4.320 -0.001 0.000 0.331 195 A C -0.273 177.390 177.584 0.131 0.000 1.137 195 A CA -0.251 51.877 52.037 0.151 0.000 0.807 195 A CB 1.857 20.852 19.000 -0.009 0.000 1.250 195 A HN 2.289 nan 8.150 nan 0.000 0.468 196 V N -0.636 119.209 119.914 -0.115 0.000 2.495 196 V HA 0.886 5.006 4.120 -0.001 0.000 0.298 196 V C 0.165 176.029 176.094 -0.384 0.000 1.031 196 V CA 0.016 62.012 62.300 -0.506 0.000 0.871 196 V CB 1.427 32.599 31.823 -1.086 0.000 0.988 196 V HN 1.381 nan 8.190 nan 0.000 0.432 197 G N 3.177 111.737 108.800 -0.400 0.000 4.106 197 G HA2 0.544 4.503 3.960 -0.001 0.000 0.344 197 G HA3 0.544 4.503 3.960 -0.001 0.000 0.344 197 G C -0.373 174.556 174.900 0.049 0.000 1.477 197 G CA -0.277 44.765 45.100 -0.096 0.000 1.068 197 G HN 0.773 nan 8.290 nan 0.000 0.488 198 F N 1.179 121.073 119.950 -0.093 0.000 2.647 198 F HA 0.259 4.786 4.527 -0.001 0.000 0.300 198 F C 1.657 177.380 175.800 -0.130 0.000 1.106 198 F CA -0.307 57.608 58.000 -0.141 0.000 1.313 198 F CB 1.116 39.984 39.000 -0.221 0.000 1.007 198 F HN 0.549 nan 8.300 nan 0.000 0.536 199 G N 2.245 111.094 108.800 0.083 0.000 2.298 199 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.287 199 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.287 199 G C -0.048 174.869 174.900 0.028 0.000 1.075 199 G CA 0.101 45.225 45.100 0.040 0.000 0.960 199 G HN 0.385 nan 8.290 nan 0.000 0.502 200 V N -1.620 118.320 119.914 0.044 0.000 2.963 200 V HA 0.802 4.921 4.120 -0.001 0.000 0.306 200 V C 0.975 177.202 176.094 0.222 0.000 1.077 200 V CA 1.166 63.553 62.300 0.145 0.000 1.124 200 V CB 1.646 33.550 31.823 0.135 0.000 0.987 200 V HN 1.624 nan 8.190 nan 0.000 0.487 201 S N 1.061 116.998 115.700 0.394 0.000 2.700 201 S HA 0.367 4.837 4.470 -0.001 0.000 0.272 201 S C 0.131 174.740 174.600 0.015 0.000 1.052 201 S CA -0.559 57.732 58.200 0.153 0.000 1.317 201 S CB -0.048 63.231 63.200 0.131 0.000 1.212 201 S HN 0.824 nan 8.310 nan 0.000 0.675 202 K N 0.814 121.137 120.400 -0.129 0.000 2.385 202 K HA 0.533 4.853 4.320 -0.001 0.000 0.248 202 K C 0.309 176.803 176.600 -0.177 0.000 0.955 202 K CA -1.021 55.083 56.287 -0.306 0.000 0.816 202 K CB 1.630 33.748 32.500 -0.636 0.000 1.250 202 K HN -0.051 nan 8.250 nan 0.000 0.434 203 R N 2.286 122.718 120.500 -0.114 0.000 2.105 203 R HA -0.191 4.148 4.340 -0.001 0.000 0.239 203 R C 1.602 177.887 176.300 -0.026 0.000 1.135 203 R CA 2.372 58.441 56.100 -0.052 0.000 0.967 203 R CB -0.246 30.027 30.300 -0.045 0.000 0.861 203 R HN 0.833 nan 8.270 nan 0.000 0.442 204 E N -1.524 118.639 120.200 -0.062 0.000 2.268 204 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 204 E C 1.515 178.187 176.600 0.120 0.000 0.995 204 E CA 1.329 57.733 56.400 0.006 0.000 0.836 204 E CB -0.484 29.207 29.700 -0.014 0.000 0.763 204 E HN 0.661 nan 8.360 nan 0.000 0.491 205 H N 0.466 119.569 119.070 0.055 0.000 2.326 205 H HA -0.071 4.484 4.556 -0.001 0.000 0.301 205 H C 2.288 177.654 175.328 0.062 0.000 1.081 205 H CA 1.282 57.372 56.048 0.071 0.000 1.334 205 H CB 0.304 30.095 29.762 0.049 0.000 1.385 205 H HN 0.020 nan 8.280 nan 0.000 0.504 206 V N 0.372 120.385 119.914 0.165 0.000 2.261 206 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 206 V C 2.483 178.623 176.094 0.077 0.000 1.047 206 V CA 1.412 63.762 62.300 0.084 0.000 1.015 206 V CB -0.439 31.408 31.823 0.039 0.000 0.642 206 V HN 0.237 nan 8.190 nan 0.000 0.446 207 V N -0.188 119.769 119.914 0.073 0.000 2.287 207 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 207 V C 2.716 178.862 176.094 0.087 0.000 1.053 207 V CA 2.510 64.847 62.300 0.063 0.000 1.027 207 V CB -0.688 31.163 31.823 0.047 0.000 0.646 207 V HN 0.632 nan 8.190 nan 0.000 0.447 208 S N -0.517 115.260 115.700 0.128 0.000 2.348 208 S HA -0.141 4.328 4.470 -0.001 0.000 0.221 208 S C 1.950 176.672 174.600 0.203 0.000 1.033 208 S CA 1.708 60.007 58.200 0.165 0.000 1.010 208 S CB -0.344 63.004 63.200 0.248 0.000 0.891 208 S HN 0.496 nan 8.310 nan 0.000 0.442 209 L N 0.975 122.326 121.223 0.215 0.000 2.131 209 L HA -0.074 4.265 4.340 -0.001 0.000 0.210 209 L C 2.432 179.371 176.870 0.115 0.000 1.092 209 L CA 0.982 55.933 54.840 0.186 0.000 0.759 209 L CB -0.468 41.641 42.059 0.083 0.000 0.903 209 L HN 0.360 nan 8.230 nan 0.000 0.435 210 L N -0.209 121.063 121.223 0.082 0.000 2.109 210 L HA -0.200 4.140 4.340 -0.001 0.000 0.207 210 L C 2.704 179.614 176.870 0.067 0.000 1.086 210 L CA 1.172 56.049 54.840 0.062 0.000 0.760 210 L CB -0.479 41.607 42.059 0.046 0.000 0.910 210 L HN 0.275 nan 8.230 nan 0.000 0.437 211 K N 0.335 120.777 120.400 0.070 0.000 2.097 211 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 211 K C 1.332 177.968 176.600 0.060 0.000 1.049 211 K CA 1.231 57.551 56.287 0.055 0.000 0.933 211 K CB 0.135 32.662 32.500 0.045 0.000 0.717 211 K HN 0.175 nan 8.250 nan 0.000 0.442 212 E N -0.318 119.937 120.200 0.090 0.000 2.463 212 E HA 0.034 4.384 4.350 -0.001 0.000 0.191 212 E C 0.789 177.451 176.600 0.102 0.000 1.083 212 E CA 0.720 57.179 56.400 0.098 0.000 0.872 212 E CB 0.567 30.363 29.700 0.160 0.000 0.966 212 E HN 0.641 nan 8.360 nan 0.000 0.491 213 G N 0.630 109.481 108.800 0.085 0.000 2.179 213 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 213 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 213 G C 0.493 175.443 174.900 0.083 0.000 0.990 213 G CA -0.069 45.078 45.100 0.079 0.000 0.646 213 G HN 0.478 nan 8.290 nan 0.000 0.517 214 A N 0.200 123.069 122.820 0.080 0.000 2.404 214 A HA 0.631 4.951 4.320 -0.001 0.000 0.273 214 A C 1.101 178.731 177.584 0.078 0.000 1.144 214 A CA 0.805 52.880 52.037 0.062 0.000 0.806 214 A CB 0.055 19.058 19.000 0.004 0.000 1.080 214 A HN 0.415 nan 8.150 nan 0.000 0.509 215 N N 1.686 120.463 118.700 0.128 0.000 2.244 215 N HA 0.137 4.877 4.740 -0.001 0.000 0.183 215 N C 0.805 176.469 175.510 0.257 0.000 1.016 215 N CA 1.465 54.631 53.050 0.194 0.000 0.866 215 N CB 0.124 38.736 38.487 0.208 0.000 0.980 215 N HN 0.761 nan 8.380 nan 0.000 0.430 216 G N -1.049 107.834 108.800 0.139 0.000 2.660 216 G HA2 0.588 4.548 3.960 -0.001 0.000 0.294 216 G HA3 0.588 4.548 3.960 -0.001 0.000 0.294 216 G C -1.687 173.069 174.900 -0.240 0.000 1.369 216 G CA -0.412 44.542 45.100 -0.243 0.000 0.912 216 G HN -0.086 nan 8.290 nan 0.000 0.479 217 V N 1.094 120.855 119.914 -0.255 0.000 2.443 217 V HA 0.400 4.520 4.120 -0.001 0.000 0.293 217 V C 0.097 176.087 176.094 -0.174 0.000 1.021 217 V CA -0.711 61.480 62.300 -0.181 0.000 0.848 217 V CB 1.396 33.155 31.823 -0.108 0.000 0.998 217 V HN 0.615 nan 8.190 nan 0.000 0.424 218 V N 5.477 125.318 119.914 -0.123 0.000 2.732 218 V HA 0.394 4.514 4.120 -0.001 0.000 0.297 218 V C -0.026 176.066 176.094 -0.004 0.000 1.060 218 V CA -0.217 62.049 62.300 -0.057 0.000 1.038 218 V CB 1.824 33.676 31.823 0.048 0.000 1.003 218 V HN 0.631 nan 8.190 nan 0.000 0.481 219 V N 3.909 123.839 119.914 0.026 0.000 2.398 219 V HA 0.616 4.735 4.120 -0.001 0.000 0.282 219 V C 0.592 176.754 176.094 0.114 0.000 1.014 219 V CA 0.368 62.697 62.300 0.048 0.000 0.838 219 V CB 0.775 32.609 31.823 0.018 0.000 1.018 219 V HN 0.973 nan 8.190 nan 0.000 0.432 220 G N 1.968 110.854 108.800 0.143 0.000 2.834 220 G HA2 0.021 3.981 3.960 -0.001 0.000 0.204 220 G HA3 0.021 3.981 3.960 -0.001 0.000 0.204 220 G C 1.394 176.401 174.900 0.177 0.000 1.176 220 G CA 0.998 46.257 45.100 0.265 0.000 0.818 220 G HN 0.509 nan 8.290 nan 0.000 0.638 221 S N 1.490 117.244 115.700 0.091 0.000 2.372 221 S HA -0.166 4.304 4.470 -0.001 0.000 0.227 221 S C 2.710 177.341 174.600 0.050 0.000 1.044 221 S CA 1.753 59.988 58.200 0.058 0.000 1.050 221 S CB -0.445 62.773 63.200 0.029 0.000 0.901 221 S HN 0.609 nan 8.310 nan 0.000 0.447 222 A N 1.023 123.872 122.820 0.048 0.000 1.933 222 A HA -0.021 4.299 4.320 -0.001 0.000 0.218 222 A C 2.108 179.701 177.584 0.015 0.000 1.175 222 A CA 1.162 53.217 52.037 0.030 0.000 0.628 222 A CB -0.584 18.435 19.000 0.032 0.000 0.814 222 A HN 0.467 nan 8.150 nan 0.000 0.444 223 L N -0.872 120.366 121.223 0.025 0.000 2.049 223 L HA -0.098 4.242 4.340 -0.001 0.000 0.203 223 L C 2.509 179.366 176.870 -0.023 0.000 1.074 223 L CA 0.943 55.778 54.840 -0.009 0.000 0.749 223 L CB -0.758 41.301 42.059 0.001 0.000 0.907 223 L HN 0.215 nan 8.230 nan 0.000 0.439 224 V N 0.549 120.486 119.914 0.038 0.000 2.392 224 V HA -0.330 3.790 4.120 -0.001 0.000 0.249 224 V C 2.599 178.696 176.094 0.006 0.000 1.059 224 V CA 1.989 64.314 62.300 0.043 0.000 1.051 224 V CB -0.635 31.264 31.823 0.125 0.000 0.658 224 V HN 0.461 nan 8.190 nan 0.000 0.455 225 K N 0.143 120.543 120.400 0.001 0.000 2.032 225 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 225 K C 2.085 178.658 176.600 -0.045 0.000 1.048 225 K CA 1.859 58.136 56.287 -0.016 0.000 0.927 225 K CB -0.262 32.231 32.500 -0.011 0.000 0.712 225 K HN 0.426 nan 8.250 nan 0.000 0.441 226 I N 0.978 121.511 120.570 -0.062 0.000 2.226 226 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 226 I C 2.161 178.203 176.117 -0.125 0.000 1.100 226 I CA 1.119 62.358 61.300 -0.102 0.000 1.374 226 I CB -0.146 37.803 38.000 -0.085 0.000 1.057 226 I HN 0.210 nan 8.210 nan 0.000 0.413 227 I N 0.548 121.042 120.570 -0.126 0.000 2.454 227 I HA -0.194 3.976 4.170 -0.001 0.000 0.254 227 I C 2.516 178.619 176.117 -0.023 0.000 1.156 227 I CA 1.383 62.614 61.300 -0.115 0.000 1.433 227 I CB -0.703 37.239 38.000 -0.098 0.000 1.082 227 I HN 0.271 nan 8.210 nan 0.000 0.432 228 G N 0.416 109.203 108.800 -0.023 0.000 2.430 228 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.216 228 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.216 228 G C 1.495 176.381 174.900 -0.022 0.000 1.146 228 G CA 0.266 45.363 45.100 -0.004 0.000 0.793 228 G HN 0.427 nan 8.290 nan 0.000 0.537 229 E N 0.095 120.260 120.200 -0.059 0.000 2.140 229 E HA 0.049 4.398 4.350 -0.001 0.000 0.191 229 E C 2.120 178.655 176.600 -0.108 0.000 0.973 229 E CA 0.453 56.802 56.400 -0.085 0.000 0.829 229 E CB 0.134 29.762 29.700 -0.120 0.000 0.781 229 E HN 0.144 nan 8.360 nan 0.000 0.466 230 K N 0.099 120.422 120.400 -0.128 0.000 2.276 230 K HA 0.144 4.464 4.320 -0.001 0.000 0.198 230 K C 1.227 177.832 176.600 0.009 0.000 1.052 230 K CA 0.846 57.063 56.287 -0.116 0.000 0.984 230 K CB 0.603 32.984 32.500 -0.198 0.000 0.836 230 K HN 0.200 nan 8.250 nan 0.000 0.490 231 G N 1.882 110.710 108.800 0.046 0.000 2.527 231 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.268 231 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.268 231 G C 0.700 175.751 174.900 0.252 0.000 1.175 231 G CA 0.437 45.612 45.100 0.127 0.000 0.962 231 G HN 0.236 nan 8.290 nan 0.000 0.560 232 R N 1.271 121.900 120.500 0.215 0.000 2.170 232 R HA -0.066 4.273 4.340 -0.001 0.000 0.242 232 R C 1.613 178.094 176.300 0.300 0.000 1.145 232 R CA 1.680 57.923 56.100 0.240 0.000 0.984 232 R CB -0.233 30.140 30.300 0.123 0.000 0.869 232 R HN 0.619 nan 8.270 nan 0.000 0.455 233 E N 0.049 120.395 120.200 0.244 0.000 2.368 233 E HA 0.091 4.440 4.350 -0.001 0.000 0.188 233 E C 1.055 177.862 176.600 0.345 0.000 1.061 233 E CA 0.227 56.787 56.400 0.267 0.000 0.933 233 E CB 0.439 30.275 29.700 0.226 0.000 1.091 233 E HN 0.278 nan 8.360 nan 0.000 0.458 234 A N 1.169 124.158 122.820 0.281 0.000 1.968 234 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 234 A C 2.192 179.851 177.584 0.124 0.000 1.169 234 A CA 1.504 53.614 52.037 0.122 0.000 0.638 234 A CB -0.719 18.099 19.000 -0.304 0.000 0.812 234 A HN 0.231 nan 8.150 nan 0.000 0.446 235 T N 0.934 115.598 114.554 0.184 0.000 2.522 235 T HA -0.309 4.040 4.350 -0.001 0.000 0.253 235 T C 1.638 176.378 174.700 0.068 0.000 1.218 235 T CA 2.387 64.606 62.100 0.197 0.000 1.155 235 T CB -0.603 68.443 68.868 0.296 0.000 0.855 235 T HN 0.688 nan 8.240 nan 0.000 0.435 236 E N 0.754 120.942 120.200 -0.020 0.000 2.160 236 E HA -0.044 4.306 4.350 -0.001 0.000 0.195 236 E C 1.879 178.303 176.600 -0.292 0.000 0.991 236 E CA 1.091 57.367 56.400 -0.206 0.000 0.810 236 E CB -0.614 28.854 29.700 -0.387 0.000 0.742 236 E HN 0.652 nan 8.360 nan 0.000 0.466 237 F N 0.051 119.987 119.950 -0.023 0.000 2.367 237 F HA 0.053 4.579 4.527 -0.001 0.000 0.298 237 F C 1.873 177.630 175.800 -0.071 0.000 1.094 237 F CA 0.494 58.466 58.000 -0.045 0.000 1.409 237 F CB -0.259 38.709 39.000 -0.055 0.000 1.064 237 F HN -0.053 nan 8.300 nan 0.000 0.528 238 L N -0.073 121.186 121.223 0.059 0.000 2.056 238 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 238 L C 2.392 179.255 176.870 -0.012 0.000 1.078 238 L CA 1.362 56.190 54.840 -0.020 0.000 0.749 238 L CB -0.639 41.359 42.059 -0.101 0.000 0.901 238 L HN 0.051 nan 8.230 nan 0.000 0.433 239 K N -0.052 120.357 120.400 0.016 0.000 2.009 239 K HA -0.183 4.136 4.320 -0.001 0.000 0.210 239 K C 2.258 178.814 176.600 -0.075 0.000 1.049 239 K CA 1.234 57.540 56.287 0.033 0.000 0.929 239 K CB -0.033 32.522 32.500 0.091 0.000 0.714 239 K HN 0.084 nan 8.250 nan 0.000 0.440 240 K N 1.212 121.579 120.400 -0.054 0.000 2.032 240 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 240 K C 2.028 178.586 176.600 -0.070 0.000 1.048 240 K CA 1.346 57.598 56.287 -0.059 0.000 0.927 240 K CB -0.267 32.215 32.500 -0.029 0.000 0.712 240 K HN -0.035 nan 8.250 nan 0.000 0.441 241 K N 1.297 121.671 120.400 -0.043 0.000 2.009 241 K HA -0.092 4.227 4.320 -0.001 0.000 0.210 241 K C 1.987 178.525 176.600 -0.105 0.000 1.049 241 K CA 1.369 57.627 56.287 -0.048 0.000 0.929 241 K CB -0.616 31.872 32.500 -0.022 0.000 0.714 241 K HN -0.085 nan 8.250 nan 0.000 0.440 242 V N 1.424 121.240 119.914 -0.163 0.000 2.343 242 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 242 V C 2.100 177.978 176.094 -0.360 0.000 1.051 242 V CA 2.241 64.385 62.300 -0.261 0.000 1.036 242 V CB -0.533 31.083 31.823 -0.344 0.000 0.654 242 V HN 0.421 nan 8.190 nan 0.000 0.451 243 E N -0.230 119.721 120.200 -0.414 0.000 2.153 243 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 243 E C 2.264 178.766 176.600 -0.163 0.000 0.988 243 E CA 1.236 57.439 56.400 -0.328 0.000 0.811 243 E CB -0.121 29.443 29.700 -0.227 0.000 0.746 243 E HN 0.713 nan 8.360 nan 0.000 0.466 244 E N 1.144 121.270 120.200 -0.123 0.000 2.077 244 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 244 E C 2.076 178.634 176.600 -0.071 0.000 0.989 244 E CA 0.749 57.103 56.400 -0.076 0.000 0.800 244 E CB -0.001 29.665 29.700 -0.056 0.000 0.746 244 E HN 0.247 nan 8.360 nan 0.000 0.452 245 L N 0.552 121.726 121.223 -0.083 0.000 2.201 245 L HA -0.109 4.230 4.340 -0.001 0.000 0.212 245 L C 2.288 179.125 176.870 -0.056 0.000 1.105 245 L CA 0.538 55.342 54.840 -0.060 0.000 0.775 245 L CB -0.118 41.908 42.059 -0.054 0.000 0.913 245 L HN 0.213 nan 8.230 nan 0.000 0.440 246 L N -0.347 120.825 121.223 -0.085 0.000 2.592 246 L HA 0.180 4.519 4.340 -0.001 0.000 0.227 246 L C 1.262 178.112 176.870 -0.034 0.000 1.127 246 L CA 0.251 55.057 54.840 -0.056 0.000 0.884 246 L CB -0.247 41.767 42.059 -0.075 0.000 1.065 246 L HN 0.421 nan 8.230 nan 0.000 0.457 247 G N 1.831 110.607 108.800 -0.040 0.000 2.246 247 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.273 247 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.273 247 G C 0.150 175.039 174.900 -0.018 0.000 1.055 247 G CA 0.819 45.904 45.100 -0.025 0.000 0.851 247 G HN 0.506 nan 8.290 nan 0.000 0.500 248 I N 0.000 120.553 120.570 -0.028 0.000 2.984 248 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 248 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 248 I CB 0.000 38.008 38.000 0.012 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494