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 1nu7_1_D DATA FIRST_RESID 0 DATA SEQUENCE MIVTKDYSKE SRVNENSKYG TLISDWYLKG RLTSLESQFI NALGILETYH DATA SEQUENCE YGEKEYKDAK DKLMTRILGE DQYLLERKKV QYEEYKKLYK KYKEENPTSK DATA SEQUENCE VKMKTFDQYT IEDLTMREYN ELTESLKSAV KDFEKDVEII ENQHHDLKPF DATA SEQUENCE TDEMEEKATA RVDDLANKAY SVYFAFVRDT QHKTEALELK AKVDLVLGDE DATA SEQUENCE DKPHRISNER IEKEMIKDLE SIIEDFFIET GLNKPDNITS YDSSKHHYKN DATA SEQUENCE HSEGFEALVK ETREAVTNAN DSWKTKTVKK YG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.293 176.300 -0.011 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 1 I N 1.853 122.418 120.570 -0.009 0.000 3.492 1 I HA -0.032 4.138 4.170 -0.001 0.000 0.305 1 I C 0.903 177.017 176.117 -0.005 0.000 1.256 1 I CA 0.575 61.871 61.300 -0.006 0.000 1.244 1 I CB -0.219 37.779 38.000 -0.004 0.000 1.001 1 I HN 0.568 nan 8.210 nan 0.000 0.536 2 V N -0.915 118.993 119.914 -0.010 0.000 0.347 2 V HA -0.284 3.836 4.120 -0.001 0.000 0.092 2 V C 0.451 176.534 176.094 -0.019 0.000 2.850 2 V CA 1.093 63.386 62.300 -0.011 0.000 3.870 2 V CB -1.295 30.528 31.823 -0.001 0.000 1.113 2 V HN 0.710 nan 8.190 nan 0.000 1.173 3 T N -0.066 114.475 114.554 -0.021 0.000 0.593 3 T HA -0.212 4.138 4.350 -0.001 0.000 0.768 3 T C 0.183 174.863 174.700 -0.033 0.000 0.991 3 T CA 1.485 63.564 62.100 -0.034 0.000 4.047 3 T CB -0.299 68.536 68.868 -0.056 0.000 2.286 3 T HN 0.821 nan 8.240 nan 0.000 0.395 4 K N 1.738 122.127 120.400 -0.018 0.000 2.218 4 K HA 0.204 4.524 4.320 -0.001 0.000 0.214 4 K C 0.425 177.030 176.600 0.009 0.000 1.033 4 K CA 0.677 56.968 56.287 0.008 0.000 0.949 4 K CB 0.267 32.788 32.500 0.034 0.000 0.993 4 K HN 0.685 nan 8.250 nan 0.000 0.464 5 D N -0.461 119.954 120.400 0.025 0.000 2.358 5 D HA 0.123 4.763 4.640 -0.001 0.000 0.244 5 D C -0.550 175.749 176.300 -0.002 0.000 1.163 5 D CA 0.183 54.231 54.000 0.080 0.000 0.945 5 D CB 0.445 41.305 40.800 0.099 0.000 1.152 5 D HN 0.049 nan 8.370 nan 0.000 0.451 6 Y N -0.223 120.120 120.300 0.072 0.000 2.458 6 Y HA 0.328 4.877 4.550 -0.001 0.000 0.322 6 Y C 0.906 176.853 175.900 0.079 0.000 1.259 6 Y CA -0.768 57.378 58.100 0.077 0.000 1.302 6 Y CB 0.941 39.476 38.460 0.124 0.000 1.314 6 Y HN 0.189 nan 8.280 nan 0.000 0.509 7 S N 0.762 116.604 115.700 0.236 0.000 2.572 7 S HA 0.048 4.518 4.470 -0.001 0.000 0.279 7 S C 0.992 175.694 174.600 0.171 0.000 1.341 7 S CA -0.635 57.659 58.200 0.158 0.000 1.043 7 S CB 0.619 63.897 63.200 0.129 0.000 0.887 7 S HN 0.610 nan 8.310 nan 0.000 0.516 8 K N 1.022 121.491 120.400 0.115 0.000 2.444 8 K HA 0.054 4.373 4.320 -0.001 0.000 0.193 8 K C 1.259 177.900 176.600 0.069 0.000 1.024 8 K CA 0.262 56.603 56.287 0.092 0.000 1.077 8 K CB 0.103 32.644 32.500 0.068 0.000 0.833 8 K HN 0.480 nan 8.250 nan 0.000 0.517 9 E N 0.693 120.938 120.200 0.075 0.000 2.347 9 E HA -0.038 4.311 4.350 -0.001 0.000 0.196 9 E C 0.065 176.692 176.600 0.044 0.000 1.008 9 E CA 0.225 56.659 56.400 0.056 0.000 0.852 9 E CB 0.131 29.867 29.700 0.060 0.000 0.783 9 E HN 0.128 nan 8.360 nan 0.000 0.505 10 S N -0.129 115.604 115.700 0.056 0.000 2.565 10 S HA 0.148 4.618 4.470 -0.001 0.000 0.276 10 S C 0.648 175.203 174.600 -0.074 0.000 1.326 10 S CA -0.646 57.552 58.200 -0.003 0.000 1.045 10 S CB 0.570 63.773 63.200 0.004 0.000 0.918 10 S HN 0.073 nan 8.310 nan 0.000 0.505 11 R N 2.857 123.290 120.500 -0.112 0.000 2.320 11 R HA 0.190 4.530 4.340 -0.001 0.000 0.211 11 R C -0.113 176.073 176.300 -0.190 0.000 0.931 11 R CA 0.006 56.035 56.100 -0.120 0.000 1.071 11 R CB -1.109 29.132 30.300 -0.099 0.000 1.025 11 R HN 0.437 nan 8.270 nan 0.000 0.495 12 V N 2.398 122.115 119.914 -0.328 0.000 2.614 12 V HA 0.015 4.135 4.120 -0.001 0.000 0.291 12 V C 0.455 176.377 176.094 -0.288 0.000 1.049 12 V CA -0.486 61.558 62.300 -0.427 0.000 1.038 12 V CB 0.652 31.905 31.823 -0.950 0.000 0.980 12 V HN 0.267 nan 8.190 nan 0.000 0.481 13 N N 3.198 121.787 118.700 -0.186 0.000 2.468 13 N HA 0.073 4.812 4.740 -0.001 0.000 0.265 13 N C 1.154 176.617 175.510 -0.080 0.000 1.199 13 N CA -0.159 52.831 53.050 -0.100 0.000 0.928 13 N CB 0.730 39.184 38.487 -0.056 0.000 1.059 13 N HN 0.830 nan 8.380 nan 0.000 0.467 14 E N 3.112 123.293 120.200 -0.032 0.000 2.164 14 E HA -0.393 3.957 4.350 -0.001 0.000 0.206 14 E C 0.389 177.036 176.600 0.079 0.000 1.032 14 E CA 2.004 58.416 56.400 0.020 0.000 0.832 14 E CB -0.140 29.604 29.700 0.072 0.000 0.742 14 E HN 0.683 nan 8.360 nan 0.000 0.460 15 N N -0.874 117.888 118.700 0.103 0.000 2.446 15 N HA 0.006 4.745 4.740 -0.001 0.000 0.179 15 N C 1.394 176.978 175.510 0.124 0.000 1.054 15 N CA 0.500 53.670 53.050 0.201 0.000 0.905 15 N CB 0.107 38.681 38.487 0.144 0.000 0.973 15 N HN 0.069 nan 8.380 nan 0.000 0.448 16 S N 1.632 117.344 115.700 0.019 0.000 2.387 16 S HA -0.198 4.271 4.470 -0.001 0.000 0.230 16 S C 1.915 176.495 174.600 -0.034 0.000 1.035 16 S CA 1.201 59.396 58.200 -0.008 0.000 1.014 16 S CB -0.190 62.981 63.200 -0.048 0.000 0.836 16 S HN 0.491 nan 8.310 nan 0.000 0.466 17 K N 0.801 121.118 120.400 -0.140 0.000 2.362 17 K HA -0.107 4.212 4.320 -0.001 0.000 0.200 17 K C 0.703 177.129 176.600 -0.290 0.000 1.046 17 K CA 1.278 57.420 56.287 -0.241 0.000 0.952 17 K CB -0.403 31.857 32.500 -0.400 0.000 0.753 17 K HN 0.485 nan 8.250 nan 0.000 0.466 18 Y N 1.461 121.786 120.300 0.042 0.000 2.461 18 Y HA 0.213 4.763 4.550 -0.001 0.000 0.277 18 Y C 1.739 177.660 175.900 0.035 0.000 1.182 18 Y CA -0.330 57.795 58.100 0.041 0.000 1.276 18 Y CB 0.264 38.748 38.460 0.039 0.000 1.087 18 Y HN 0.146 nan 8.280 nan 0.000 0.519 19 G N -0.008 108.862 108.800 0.117 0.000 2.485 19 G HA2 0.098 4.057 3.960 -0.001 0.000 0.260 19 G HA3 0.098 4.057 3.960 -0.001 0.000 0.260 19 G C -0.233 174.708 174.900 0.068 0.000 1.459 19 G CA -0.511 44.640 45.100 0.085 0.000 1.060 19 G HN 0.041 nan 8.290 nan 0.000 0.546 20 T N 1.325 115.907 114.554 0.046 0.000 2.779 20 T HA 0.314 4.663 4.350 -0.001 0.000 0.296 20 T C 0.560 175.275 174.700 0.025 0.000 0.938 20 T CA -0.005 62.116 62.100 0.034 0.000 1.119 20 T CB 0.282 69.163 68.868 0.021 0.000 0.891 20 T HN 0.213 nan 8.240 nan 0.000 0.526 21 L N 4.565 125.805 121.223 0.027 0.000 2.426 21 L HA 0.405 4.744 4.340 -0.001 0.000 0.271 21 L C 0.985 177.853 176.870 -0.003 0.000 1.169 21 L CA -0.619 54.231 54.840 0.017 0.000 0.836 21 L CB 0.202 42.275 42.059 0.024 0.000 1.112 21 L HN 0.610 nan 8.230 nan 0.000 0.465 22 I N -1.043 119.518 120.570 -0.015 0.000 2.532 22 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 22 I C 0.410 176.479 176.117 -0.081 0.000 1.014 22 I CA -0.441 60.831 61.300 -0.047 0.000 1.340 22 I CB 1.444 39.443 38.000 -0.002 0.000 1.422 22 I HN 0.450 nan 8.210 nan 0.000 0.528 23 S N 3.817 119.430 115.700 -0.144 0.000 2.573 23 S HA -0.104 4.365 4.470 -0.001 0.000 0.297 23 S C 0.861 175.344 174.600 -0.196 0.000 1.280 23 S CA 0.211 58.318 58.200 -0.155 0.000 1.061 23 S CB 0.502 63.563 63.200 -0.231 0.000 0.812 23 S HN 0.905 nan 8.310 nan 0.000 0.500 24 D N 2.904 123.275 120.400 -0.049 0.000 2.133 24 D HA -0.180 4.460 4.640 -0.001 0.000 0.192 24 D C 1.905 178.197 176.300 -0.013 0.000 1.001 24 D CA 2.017 56.002 54.000 -0.025 0.000 0.844 24 D CB -0.051 40.770 40.800 0.036 0.000 0.944 24 D HN 0.864 nan 8.370 nan 0.000 0.447 25 W N -0.116 121.202 121.300 0.029 0.000 2.342 25 W HA -0.244 4.415 4.660 -0.000 0.000 0.297 25 W C 1.694 178.243 176.519 0.051 0.000 1.213 25 W CA 0.583 57.945 57.345 0.029 0.000 1.251 25 W CB -1.424 28.058 29.460 0.037 0.000 1.136 25 W HN 0.117 nan 8.180 nan 0.000 0.526 26 Y N 1.467 121.149 120.300 -1.029 0.000 2.395 26 Y HA -0.037 4.512 4.550 -0.001 0.000 0.293 26 Y C 2.730 178.355 175.900 -0.458 0.000 1.123 26 Y CA 1.394 58.908 58.100 -0.977 0.000 1.227 26 Y CB -0.768 36.854 38.460 -1.398 0.000 1.012 26 Y HN -0.121 nan 8.280 nan 0.000 0.552 27 L N 0.241 121.253 121.223 -0.352 0.000 2.012 27 L HA -0.291 4.048 4.340 -0.001 0.000 0.210 27 L C 2.066 178.777 176.870 -0.266 0.000 1.073 27 L CA 1.795 56.471 54.840 -0.275 0.000 0.748 27 L CB -0.386 41.578 42.059 -0.159 0.000 0.891 27 L HN 0.191 nan 8.230 nan 0.000 0.431 28 K N 0.003 120.286 120.400 -0.195 0.000 2.074 28 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 28 K C 1.933 178.427 176.600 -0.176 0.000 1.048 28 K CA 1.518 57.718 56.287 -0.145 0.000 0.926 28 K CB -1.183 31.272 32.500 -0.075 0.000 0.713 28 K HN 0.498 nan 8.250 nan 0.000 0.444 29 G N 1.236 109.882 108.800 -0.256 0.000 2.448 29 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 29 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 29 G C 1.596 176.295 174.900 -0.334 0.000 1.135 29 G CA 0.173 45.111 45.100 -0.271 0.000 0.784 29 G HN 0.150 nan 8.290 nan 0.000 0.543 30 R N 0.295 120.508 120.500 -0.479 0.000 2.090 30 R HA 0.190 4.530 4.340 -0.001 0.000 0.228 30 R C 2.572 178.805 176.300 -0.111 0.000 1.110 30 R CA 0.350 56.165 56.100 -0.475 0.000 0.973 30 R CB -1.116 28.805 30.300 -0.633 0.000 0.869 30 R HN 0.393 nan 8.270 nan 0.000 0.440 31 L N -0.031 121.133 121.223 -0.098 0.000 2.093 31 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 31 L C 2.027 178.905 176.870 0.013 0.000 1.085 31 L CA 1.540 56.373 54.840 -0.011 0.000 0.755 31 L CB -0.758 41.265 42.059 -0.059 0.000 0.904 31 L HN 0.167 nan 8.230 nan 0.000 0.435 32 T N -1.265 113.270 114.554 -0.032 0.000 2.746 32 T HA -0.198 4.151 4.350 -0.001 0.000 0.267 32 T C 2.170 176.888 174.700 0.030 0.000 1.039 32 T CA 1.650 63.743 62.100 -0.011 0.000 1.142 32 T CB -0.134 68.712 68.868 -0.038 0.000 0.866 32 T HN 0.297 nan 8.240 nan 0.000 0.444 33 S N 0.787 116.508 115.700 0.035 0.000 2.356 33 S HA -0.042 4.428 4.470 -0.001 0.000 0.223 33 S C 2.042 176.730 174.600 0.145 0.000 1.032 33 S CA 0.956 59.214 58.200 0.097 0.000 1.005 33 S CB -0.536 62.755 63.200 0.152 0.000 0.867 33 S HN 0.425 nan 8.310 nan 0.000 0.449 34 L N 1.124 122.472 121.223 0.208 0.000 2.012 34 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 34 L C 2.822 179.869 176.870 0.294 0.000 1.073 34 L CA 2.081 57.047 54.840 0.211 0.000 0.748 34 L CB -0.678 41.551 42.059 0.283 0.000 0.891 34 L HN 0.484 nan 8.230 nan 0.000 0.431 35 E N -0.101 120.235 120.200 0.228 0.000 2.097 35 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 35 E C 2.205 178.911 176.600 0.177 0.000 1.000 35 E CA 1.669 58.189 56.400 0.200 0.000 0.804 35 E CB 0.095 29.839 29.700 0.073 0.000 0.740 35 E HN 0.382 nan 8.360 nan 0.000 0.454 36 S N 0.397 116.162 115.700 0.109 0.000 2.383 36 S HA -0.167 4.302 4.470 -0.001 0.000 0.227 36 S C 1.850 176.482 174.600 0.054 0.000 1.026 36 S CA 1.034 59.275 58.200 0.069 0.000 0.981 36 S CB -0.145 63.080 63.200 0.042 0.000 0.818 36 S HN 0.336 nan 8.310 nan 0.000 0.472 37 Q N -0.169 119.646 119.800 0.025 0.000 2.084 37 Q HA -0.066 4.274 4.340 -0.001 0.000 0.202 37 Q C 1.758 177.693 176.000 -0.108 0.000 0.978 37 Q CA 1.370 57.120 55.803 -0.089 0.000 0.844 37 Q CB -0.316 28.294 28.738 -0.213 0.000 0.898 37 Q HN 0.522 nan 8.270 nan 0.000 0.426 38 F N 0.516 120.452 119.950 -0.023 0.000 2.134 38 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 38 F C 2.118 177.903 175.800 -0.025 0.000 1.097 38 F CA 0.950 58.935 58.000 -0.025 0.000 1.264 38 F CB -0.153 38.837 39.000 -0.017 0.000 1.001 38 F HN 0.017 nan 8.300 nan 0.000 0.479 39 I N 0.072 120.747 120.570 0.175 0.000 2.226 39 I HA -0.340 3.830 4.170 -0.001 0.000 0.245 39 I C 2.230 178.377 176.117 0.049 0.000 1.100 39 I CA 1.742 63.097 61.300 0.091 0.000 1.374 39 I CB -0.521 37.518 38.000 0.065 0.000 1.057 39 I HN 0.174 nan 8.210 nan 0.000 0.413 40 N N 1.125 119.843 118.700 0.029 0.000 2.120 40 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 40 N C 1.829 177.329 175.510 -0.017 0.000 1.024 40 N CA 1.676 54.729 53.050 0.004 0.000 0.852 40 N CB -0.110 38.372 38.487 -0.008 0.000 1.003 40 N HN 0.305 nan 8.380 nan 0.000 0.424 41 A N 0.551 123.348 122.820 -0.038 0.000 1.902 41 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 41 A C 2.305 179.844 177.584 -0.075 0.000 1.181 41 A CA 1.148 53.139 52.037 -0.078 0.000 0.623 41 A CB -0.906 18.028 19.000 -0.110 0.000 0.818 41 A HN 0.387 nan 8.150 nan 0.000 0.443 42 L N -0.733 120.481 121.223 -0.015 0.000 2.141 42 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 42 L C 2.755 179.614 176.870 -0.019 0.000 1.094 42 L CA 0.929 55.760 54.840 -0.014 0.000 0.763 42 L CB -0.605 41.472 42.059 0.031 0.000 0.908 42 L HN 0.502 nan 8.230 nan 0.000 0.437 43 G N -0.007 108.793 108.800 -0.001 0.000 2.422 43 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.218 43 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.218 43 G C 1.597 176.509 174.900 0.020 0.000 1.140 43 G CA 0.394 45.503 45.100 0.015 0.000 0.775 43 G HN 0.258 nan 8.290 nan 0.000 0.545 44 I N -0.066 120.501 120.570 -0.005 0.000 2.202 44 I HA -0.109 4.060 4.170 -0.001 0.000 0.242 44 I C 2.562 178.684 176.117 0.009 0.000 1.091 44 I CA 0.398 61.716 61.300 0.031 0.000 1.368 44 I CB -0.172 37.811 38.000 -0.029 0.000 1.058 44 I HN 0.127 nan 8.210 nan 0.000 0.410 45 L N 0.833 121.950 121.223 -0.176 0.000 2.043 45 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 45 L C 2.340 179.210 176.870 0.000 0.000 1.075 45 L CA 1.973 56.672 54.840 -0.235 0.000 0.752 45 L CB -0.875 41.039 42.059 -0.241 0.000 0.891 45 L HN 0.214 nan 8.230 nan 0.000 0.432 46 E N -0.581 119.634 120.200 0.025 0.000 2.418 46 E HA -0.022 4.327 4.350 -0.001 0.000 0.197 46 E C 0.392 177.045 176.600 0.088 0.000 1.026 46 E CA 0.290 56.724 56.400 0.057 0.000 0.862 46 E CB -0.465 29.263 29.700 0.047 0.000 0.799 46 E HN 0.473 nan 8.360 nan 0.000 0.518 47 T N 1.821 116.441 114.554 0.110 0.000 2.819 47 T HA -0.151 4.198 4.350 -0.001 0.000 0.282 47 T C 0.880 175.589 174.700 0.015 0.000 1.013 47 T CA 0.262 62.393 62.100 0.052 0.000 1.159 47 T CB 0.167 69.004 68.868 -0.051 0.000 1.007 47 T HN 0.183 nan 8.240 nan 0.000 0.514 48 Y N 3.295 123.563 120.300 -0.053 0.000 2.139 48 Y HA -0.328 4.222 4.550 -0.001 0.000 0.282 48 Y C 2.470 178.292 175.900 -0.130 0.000 1.179 48 Y CA 2.425 60.474 58.100 -0.084 0.000 1.161 48 Y CB -0.460 37.978 38.460 -0.036 0.000 0.970 48 Y HN 0.944 nan 8.280 nan 0.000 0.511 49 H N -1.221 117.727 119.070 -0.204 0.000 2.357 49 H HA -0.273 4.283 4.556 -0.001 0.000 0.296 49 H C 1.339 176.375 175.328 -0.487 0.000 1.108 49 H CA 2.445 58.275 56.048 -0.364 0.000 1.273 49 H CB -0.615 28.819 29.762 -0.546 0.000 1.367 49 H HN 0.569 nan 8.280 nan 0.000 0.498 50 Y N -0.947 119.226 120.300 -0.212 0.000 2.477 50 Y HA 0.120 4.670 4.550 -0.001 0.000 0.303 50 Y C 1.975 177.756 175.900 -0.198 0.000 1.202 50 Y CA -0.302 57.508 58.100 -0.482 0.000 1.282 50 Y CB 0.394 38.675 38.460 -0.299 0.000 1.071 50 Y HN 0.279 nan 8.280 nan 0.000 0.510 51 G N 0.404 109.114 108.800 -0.151 0.000 3.474 51 G HA2 0.055 4.015 3.960 -0.001 0.000 0.269 51 G HA3 0.055 4.015 3.960 -0.001 0.000 0.269 51 G C 0.112 174.954 174.900 -0.098 0.000 1.339 51 G CA -0.166 44.840 45.100 -0.156 0.000 1.258 51 G HN 0.100 nan 8.290 nan 0.000 0.560 52 E N -0.068 120.187 120.200 0.092 0.000 2.212 52 E HA 0.261 4.611 4.350 -0.001 0.000 0.270 52 E C 0.499 177.127 176.600 0.047 0.000 0.956 52 E CA -0.747 55.679 56.400 0.043 0.000 0.825 52 E CB 1.700 31.427 29.700 0.044 0.000 1.167 52 E HN 0.057 nan 8.360 nan 0.000 0.400 53 K N 0.949 121.319 120.400 -0.051 0.000 2.152 53 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 53 K C 1.222 177.760 176.600 -0.104 0.000 1.048 53 K CA 1.339 57.590 56.287 -0.060 0.000 0.933 53 K CB 0.106 32.560 32.500 -0.077 0.000 0.721 53 K HN 0.330 nan 8.250 nan 0.000 0.447 54 E N -0.192 119.862 120.200 -0.243 0.000 2.338 54 E HA -0.136 4.213 4.350 -0.001 0.000 0.197 54 E C 0.887 177.282 176.600 -0.341 0.000 1.007 54 E CA 1.003 57.168 56.400 -0.392 0.000 0.849 54 E CB -0.078 29.179 29.700 -0.739 0.000 0.774 54 E HN 0.446 nan 8.360 nan 0.000 0.506 55 Y N -0.331 119.934 120.300 -0.059 0.000 2.462 55 Y HA 0.156 4.706 4.550 -0.001 0.000 0.261 55 Y C 1.946 177.855 175.900 0.016 0.000 1.146 55 Y CA -0.101 57.986 58.100 -0.023 0.000 1.283 55 Y CB 0.211 38.697 38.460 0.044 0.000 1.090 55 Y HN -0.104 nan 8.280 nan 0.000 0.526 56 K N 1.030 121.509 120.400 0.132 0.000 2.052 56 K HA -0.268 4.052 4.320 -0.001 0.000 0.215 56 K C 1.111 177.760 176.600 0.081 0.000 1.053 56 K CA 2.530 58.870 56.287 0.090 0.000 0.934 56 K CB -0.107 32.416 32.500 0.038 0.000 0.717 56 K HN 0.170 nan 8.250 nan 0.000 0.450 57 D N -0.098 120.336 120.400 0.057 0.000 2.117 57 D HA -0.089 4.551 4.640 -0.001 0.000 0.198 57 D C 1.864 178.212 176.300 0.080 0.000 0.982 57 D CA 1.414 55.444 54.000 0.050 0.000 0.828 57 D CB -0.387 40.427 40.800 0.024 0.000 0.967 57 D HN 0.410 nan 8.370 nan 0.000 0.464 58 A N 1.186 124.066 122.820 0.099 0.000 1.908 58 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 58 A C 2.054 179.820 177.584 0.304 0.000 1.181 58 A CA 1.525 53.650 52.037 0.146 0.000 0.627 58 A CB -0.368 18.648 19.000 0.027 0.000 0.818 58 A HN 0.127 nan 8.150 nan 0.000 0.445 59 K N -0.585 119.990 120.400 0.292 0.000 2.001 59 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 59 K C 1.645 178.288 176.600 0.073 0.000 1.048 59 K CA 1.440 57.837 56.287 0.184 0.000 0.932 59 K CB -0.363 32.224 32.500 0.144 0.000 0.715 59 K HN 0.378 nan 8.250 nan 0.000 0.437 60 D N 0.911 121.354 120.400 0.072 0.000 2.133 60 D HA -0.194 4.446 4.640 -0.001 0.000 0.195 60 D C 1.768 178.092 176.300 0.040 0.000 0.997 60 D CA 1.176 55.202 54.000 0.043 0.000 0.840 60 D CB -0.083 40.741 40.800 0.039 0.000 0.947 60 D HN 0.177 nan 8.370 nan 0.000 0.452 61 K N 0.213 120.649 120.400 0.060 0.000 2.026 61 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 61 K C 2.124 178.749 176.600 0.042 0.000 1.048 61 K CA 0.683 57.002 56.287 0.054 0.000 0.929 61 K CB -0.217 32.325 32.500 0.070 0.000 0.713 61 K HN 0.063 nan 8.250 nan 0.000 0.439 62 L N 1.223 122.472 121.223 0.043 0.000 2.027 62 L HA -0.125 4.215 4.340 -0.001 0.000 0.206 62 L C 2.413 179.254 176.870 -0.048 0.000 1.074 62 L CA 1.649 56.470 54.840 -0.032 0.000 0.745 62 L CB -0.632 41.311 42.059 -0.194 0.000 0.898 62 L HN 0.251 nan 8.230 nan 0.000 0.433 63 M N -0.688 118.887 119.600 -0.042 0.000 2.108 63 M HA -0.202 4.278 4.480 -0.001 0.000 0.261 63 M C 2.098 178.405 176.300 0.012 0.000 1.066 63 M CA 2.391 57.680 55.300 -0.018 0.000 1.107 63 M CB -0.943 31.651 32.600 -0.010 0.000 1.356 63 M HN 0.312 nan 8.290 nan 0.000 0.406 64 T N 0.581 115.145 114.554 0.017 0.000 2.759 64 T HA -0.123 4.227 4.350 -0.001 0.000 0.269 64 T C 1.930 176.650 174.700 0.033 0.000 1.042 64 T CA 1.271 63.387 62.100 0.027 0.000 1.140 64 T CB -0.180 68.704 68.868 0.026 0.000 0.864 64 T HN 0.327 nan 8.240 nan 0.000 0.455 65 R N 0.562 121.075 120.500 0.022 0.000 2.073 65 R HA 0.173 4.513 4.340 -0.001 0.000 0.229 65 R C 2.461 178.785 176.300 0.040 0.000 1.120 65 R CA 0.833 56.944 56.100 0.019 0.000 0.967 65 R CB -0.878 29.418 30.300 -0.005 0.000 0.862 65 R HN 0.444 nan 8.270 nan 0.000 0.436 66 I N 1.021 121.617 120.570 0.043 0.000 2.179 66 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 66 I C 2.324 178.573 176.117 0.220 0.000 1.088 66 I CA 1.250 62.622 61.300 0.121 0.000 1.357 66 I CB -0.360 37.700 38.000 0.100 0.000 1.051 66 I HN 0.038 nan 8.210 nan 0.000 0.409 67 L N 0.446 121.744 121.223 0.126 0.000 2.131 67 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 67 L C 2.670 179.611 176.870 0.119 0.000 1.092 67 L CA 1.430 56.331 54.840 0.102 0.000 0.759 67 L CB -1.178 40.915 42.059 0.056 0.000 0.903 67 L HN 0.351 nan 8.230 nan 0.000 0.435 68 G N -0.389 108.479 108.800 0.113 0.000 2.418 68 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 68 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 68 G C 1.471 176.476 174.900 0.175 0.000 1.158 68 G CA 0.375 45.546 45.100 0.118 0.000 0.771 68 G HN 0.281 nan 8.290 nan 0.000 0.545 69 E N 0.666 120.996 120.200 0.216 0.000 2.216 69 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 69 E C 1.979 178.843 176.600 0.440 0.000 0.988 69 E CA 0.501 57.081 56.400 0.300 0.000 0.834 69 E CB -0.267 29.556 29.700 0.206 0.000 0.772 69 E HN 0.483 nan 8.360 nan 0.000 0.479 70 D N 0.851 121.461 120.400 0.349 0.000 2.117 70 D HA -0.189 4.450 4.640 -0.001 0.000 0.198 70 D C 1.888 178.202 176.300 0.024 0.000 0.982 70 D CA 1.005 54.975 54.000 -0.049 0.000 0.828 70 D CB 0.361 41.025 40.800 -0.226 0.000 0.967 70 D HN 0.036 nan 8.370 nan 0.000 0.464 71 Q N -0.415 119.445 119.800 0.099 0.000 2.170 71 Q HA -0.199 4.141 4.340 -0.001 0.000 0.203 71 Q C 1.978 178.068 176.000 0.151 0.000 0.976 71 Q CA 1.225 57.087 55.803 0.098 0.000 0.858 71 Q CB -0.779 28.022 28.738 0.105 0.000 0.907 71 Q HN 0.439 nan 8.270 nan 0.000 0.433 72 Y N -0.429 119.937 120.300 0.109 0.000 2.128 72 Y HA -0.228 4.321 4.550 -0.001 0.000 0.284 72 Y C 1.544 177.521 175.900 0.128 0.000 1.154 72 Y CA 1.523 59.700 58.100 0.128 0.000 1.149 72 Y CB -0.337 38.171 38.460 0.080 0.000 0.976 72 Y HN 0.213 nan 8.280 nan 0.000 0.505 73 L N -0.351 120.918 121.223 0.078 0.000 2.056 73 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 73 L C 2.404 179.255 176.870 -0.032 0.000 1.078 73 L CA 1.409 56.242 54.840 -0.012 0.000 0.749 73 L CB -1.682 40.418 42.059 0.068 0.000 0.901 73 L HN 0.432 nan 8.230 nan 0.000 0.433 74 L N -0.154 121.068 121.223 -0.001 0.000 2.012 74 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 74 L C 2.404 179.319 176.870 0.075 0.000 1.073 74 L CA 1.771 56.642 54.840 0.051 0.000 0.748 74 L CB -0.600 41.485 42.059 0.043 0.000 0.891 74 L HN 0.360 nan 8.230 nan 0.000 0.431 75 E N -1.175 119.045 120.200 0.035 0.000 2.150 75 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 75 E C 2.178 178.819 176.600 0.068 0.000 0.985 75 E CA 0.546 56.962 56.400 0.026 0.000 0.814 75 E CB -0.081 29.636 29.700 0.029 0.000 0.752 75 E HN 0.355 nan 8.360 nan 0.000 0.466 76 R N 1.127 121.635 120.500 0.013 0.000 2.075 76 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 76 R C 2.149 178.514 176.300 0.108 0.000 1.126 76 R CA 0.984 57.095 56.100 0.018 0.000 0.963 76 R CB -0.410 29.771 30.300 -0.199 0.000 0.858 76 R HN 0.127 nan 8.270 nan 0.000 0.435 77 K N 1.253 121.730 120.400 0.129 0.000 2.057 77 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 77 K C 1.884 178.721 176.600 0.395 0.000 1.049 77 K CA 1.520 57.957 56.287 0.250 0.000 0.931 77 K CB 0.082 32.679 32.500 0.161 0.000 0.714 77 K HN 0.043 nan 8.250 nan 0.000 0.440 78 K N 0.113 120.722 120.400 0.348 0.000 2.057 78 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 78 K C 2.026 178.740 176.600 0.190 0.000 1.049 78 K CA 1.448 57.904 56.287 0.282 0.000 0.931 78 K CB -0.057 32.477 32.500 0.058 0.000 0.714 78 K HN -0.010 nan 8.250 nan 0.000 0.440 79 V N 1.795 121.785 119.914 0.126 0.000 2.343 79 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 79 V C 2.218 178.395 176.094 0.139 0.000 1.051 79 V CA 1.721 64.080 62.300 0.098 0.000 1.036 79 V CB -0.487 31.396 31.823 0.101 0.000 0.654 79 V HN 0.349 nan 8.190 nan 0.000 0.451 80 Q N -1.406 118.512 119.800 0.196 0.000 2.119 80 Q HA -0.218 4.122 4.340 -0.001 0.000 0.201 80 Q C 2.202 178.291 176.000 0.149 0.000 0.972 80 Q CA 1.906 57.847 55.803 0.230 0.000 0.847 80 Q CB -0.284 28.650 28.738 0.327 0.000 0.903 80 Q HN 0.749 nan 8.270 nan 0.000 0.433 81 Y N 1.725 121.970 120.300 -0.091 0.000 2.224 81 Y HA -0.253 4.297 4.550 -0.001 0.000 0.289 81 Y C 2.063 177.906 175.900 -0.095 0.000 1.146 81 Y CA 1.612 59.454 58.100 -0.429 0.000 1.182 81 Y CB 0.081 38.426 38.460 -0.192 0.000 0.983 81 Y HN 0.032 nan 8.280 nan 0.000 0.524 82 E N 0.250 120.436 120.200 -0.023 0.000 2.110 82 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 82 E C 2.024 178.569 176.600 -0.093 0.000 0.988 82 E CA 1.514 57.870 56.400 -0.075 0.000 0.804 82 E CB -0.118 29.585 29.700 0.005 0.000 0.745 82 E HN 0.439 nan 8.360 nan 0.000 0.458 83 E N -0.855 119.334 120.200 -0.020 0.000 2.112 83 E HA -0.141 4.209 4.350 -0.001 0.000 0.190 83 E C 1.955 178.554 176.600 -0.002 0.000 0.979 83 E CA 0.594 57.000 56.400 0.010 0.000 0.814 83 E CB -0.519 29.225 29.700 0.074 0.000 0.762 83 E HN 0.415 nan 8.360 nan 0.000 0.460 84 Y N 2.339 122.551 120.300 -0.147 0.000 2.128 84 Y HA -0.224 4.326 4.550 -0.001 0.000 0.284 84 Y C 2.003 177.806 175.900 -0.162 0.000 1.154 84 Y CA 1.882 59.900 58.100 -0.136 0.000 1.149 84 Y CB -0.122 38.184 38.460 -0.256 0.000 0.976 84 Y HN -0.117 nan 8.280 nan 0.000 0.505 85 K N 0.349 120.405 120.400 -0.573 0.000 2.063 85 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 85 K C 2.058 178.495 176.600 -0.270 0.000 1.048 85 K CA 2.136 58.089 56.287 -0.556 0.000 0.928 85 K CB -0.153 32.071 32.500 -0.460 0.000 0.713 85 K HN 0.319 nan 8.250 nan 0.000 0.442 86 K N 0.616 120.910 120.400 -0.177 0.000 2.148 86 K HA -0.056 4.264 4.320 -0.001 0.000 0.204 86 K C 2.045 178.604 176.600 -0.068 0.000 1.050 86 K CA 0.726 56.961 56.287 -0.088 0.000 0.942 86 K CB -0.002 32.467 32.500 -0.052 0.000 0.724 86 K HN 0.116 nan 8.250 nan 0.000 0.446 87 L N 0.085 121.259 121.223 -0.083 0.000 2.072 87 L HA -0.175 4.165 4.340 -0.001 0.000 0.205 87 L C 2.360 179.203 176.870 -0.045 0.000 1.079 87 L CA 1.297 56.116 54.840 -0.034 0.000 0.752 87 L CB -0.255 41.810 42.059 0.010 0.000 0.906 87 L HN 0.205 nan 8.230 nan 0.000 0.436 88 Y N 1.121 121.243 120.300 -0.298 0.000 2.128 88 Y HA -0.357 4.192 4.550 -0.001 0.000 0.284 88 Y C 2.744 178.614 175.900 -0.049 0.000 1.154 88 Y CA 2.289 60.245 58.100 -0.241 0.000 1.149 88 Y CB -0.148 38.003 38.460 -0.515 0.000 0.976 88 Y HN 0.061 nan 8.280 nan 0.000 0.505 89 K N 0.612 120.996 120.400 -0.027 0.000 2.097 89 K HA -0.236 4.083 4.320 -0.001 0.000 0.205 89 K C 2.306 178.843 176.600 -0.105 0.000 1.050 89 K CA 1.666 57.914 56.287 -0.065 0.000 0.938 89 K CB -0.238 32.261 32.500 -0.001 0.000 0.718 89 K HN 0.345 nan 8.250 nan 0.000 0.442 90 K N -0.204 120.158 120.400 -0.063 0.000 2.097 90 K HA -0.211 4.108 4.320 -0.001 0.000 0.205 90 K C 2.155 178.721 176.600 -0.056 0.000 1.050 90 K CA 1.307 57.567 56.287 -0.046 0.000 0.938 90 K CB -0.318 32.175 32.500 -0.012 0.000 0.718 90 K HN 0.186 nan 8.250 nan 0.000 0.442 91 Y N 1.696 121.881 120.300 -0.191 0.000 2.128 91 Y HA -0.217 4.333 4.550 -0.001 0.000 0.284 91 Y C 1.786 177.538 175.900 -0.247 0.000 1.154 91 Y CA 1.675 59.654 58.100 -0.202 0.000 1.149 91 Y CB 0.023 38.343 38.460 -0.234 0.000 0.976 91 Y HN -0.069 nan 8.280 nan 0.000 0.505 92 K N 0.829 120.972 120.400 -0.428 0.000 2.147 92 K HA -0.152 4.168 4.320 -0.001 0.000 0.205 92 K C 1.847 178.264 176.600 -0.306 0.000 1.049 92 K CA 1.721 57.735 56.287 -0.454 0.000 0.936 92 K CB -0.324 31.944 32.500 -0.387 0.000 0.722 92 K HN 0.613 nan 8.250 nan 0.000 0.446 93 E N 0.379 120.447 120.200 -0.220 0.000 2.274 93 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 93 E C 1.401 177.904 176.600 -0.161 0.000 0.996 93 E CA 0.720 57.030 56.400 -0.151 0.000 0.840 93 E CB 0.112 29.752 29.700 -0.100 0.000 0.772 93 E HN 0.431 nan 8.360 nan 0.000 0.491 94 E N 0.286 120.358 120.200 -0.214 0.000 2.400 94 E HA 0.026 4.376 4.350 -0.001 0.000 0.195 94 E C -0.040 176.411 176.600 -0.249 0.000 1.012 94 E CA 0.231 56.518 56.400 -0.188 0.000 0.875 94 E CB 0.266 29.881 29.700 -0.142 0.000 0.859 94 E HN 0.090 nan 8.360 nan 0.000 0.498 95 N N 1.067 119.527 118.700 -0.401 0.000 2.723 95 N HA 0.079 4.818 4.740 -0.001 0.000 0.290 95 N C -2.178 173.142 175.510 -0.317 0.000 1.882 95 N CA -1.052 51.763 53.050 -0.393 0.000 0.851 95 N CB 1.137 39.242 38.487 -0.637 0.000 1.234 95 N HN -0.038 nan 8.380 nan 0.000 0.491 96 P HA -0.226 nan 4.420 nan 0.000 0.217 96 P C 1.241 178.481 177.300 -0.099 0.000 1.148 96 P CA 1.526 64.542 63.100 -0.140 0.000 0.828 96 P CB 0.060 31.700 31.700 -0.099 0.000 0.783 97 T N -4.159 110.342 114.554 -0.088 0.000 3.160 97 T HA 0.035 4.384 4.350 -0.001 0.000 0.257 97 T C 1.031 175.709 174.700 -0.036 0.000 1.147 97 T CA -0.078 61.992 62.100 -0.049 0.000 1.064 97 T CB -0.802 68.044 68.868 -0.037 0.000 0.949 97 T HN -0.012 nan 8.240 nan 0.000 0.526 98 S N 0.642 116.301 115.700 -0.068 0.000 2.549 98 S HA 0.294 4.763 4.470 -0.001 0.000 0.283 98 S C 0.563 175.188 174.600 0.041 0.000 1.320 98 S CA -0.550 57.642 58.200 -0.013 0.000 1.058 98 S CB 0.537 63.700 63.200 -0.061 0.000 0.882 98 S HN 0.332 nan 8.310 nan 0.000 0.498 99 K N 2.622 123.072 120.400 0.083 0.000 2.414 99 K HA 0.198 4.518 4.320 -0.001 0.000 0.204 99 K C -0.208 176.481 176.600 0.148 0.000 1.026 99 K CA -0.107 56.238 56.287 0.098 0.000 1.108 99 K CB 0.423 32.966 32.500 0.071 0.000 0.855 99 K HN 0.567 nan 8.250 nan 0.000 0.517 100 V N -0.318 119.721 119.914 0.208 0.000 2.585 100 V HA 0.214 4.333 4.120 -0.001 0.000 0.296 100 V C -0.109 176.188 176.094 0.339 0.000 1.035 100 V CA -0.609 61.845 62.300 0.256 0.000 1.084 100 V CB 0.508 32.514 31.823 0.304 0.000 0.953 100 V HN 0.082 nan 8.190 nan 0.000 0.483 101 K N 5.070 125.610 120.400 0.233 0.000 2.118 101 K HA 0.470 4.790 4.320 -0.001 0.000 0.267 101 K C -0.172 176.441 176.600 0.021 0.000 0.991 101 K CA -0.719 55.663 56.287 0.158 0.000 0.916 101 K CB 1.701 34.252 32.500 0.086 0.000 1.041 101 K HN 0.841 nan 8.250 nan 0.000 0.455 102 M N 3.371 122.743 119.600 -0.381 0.000 2.217 102 M HA 0.040 4.520 4.480 -0.001 0.000 0.352 102 M C -0.185 176.084 176.300 -0.052 0.000 1.376 102 M CA 0.119 55.037 55.300 -0.636 0.000 1.107 102 M CB 0.417 32.314 32.600 -1.172 0.000 1.723 102 M HN 0.355 nan 8.290 nan 0.000 0.461 103 K N 2.935 123.463 120.400 0.213 0.000 2.380 103 K HA 0.119 4.438 4.320 -0.001 0.000 0.267 103 K C 0.420 177.197 176.600 0.296 0.000 0.990 103 K CA 0.083 56.494 56.287 0.206 0.000 0.946 103 K CB 0.185 32.782 32.500 0.163 0.000 0.937 103 K HN 0.736 nan 8.250 nan 0.000 0.491 104 T N -1.875 112.784 114.554 0.174 0.000 2.824 104 T HA 0.129 4.479 4.350 -0.001 0.000 0.277 104 T C 1.146 175.814 174.700 -0.053 0.000 0.975 104 T CA -0.663 61.526 62.100 0.149 0.000 0.966 104 T CB 0.310 69.213 68.868 0.059 0.000 1.054 104 T HN 0.484 nan 8.240 nan 0.000 0.533 105 F N 1.231 120.848 119.950 -0.555 0.000 2.171 105 F HA -0.022 4.505 4.527 -0.001 0.000 0.300 105 F C 1.566 177.142 175.800 -0.374 0.000 1.090 105 F CA 1.696 59.094 58.000 -1.002 0.000 1.293 105 F CB -0.691 37.819 39.000 -0.817 0.000 1.013 105 F HN 0.664 nan 8.300 nan 0.000 0.486 106 D N -0.681 119.604 120.400 -0.191 0.000 2.269 106 D HA -0.138 4.502 4.640 -0.001 0.000 0.208 106 D C 1.945 178.129 176.300 -0.192 0.000 0.963 106 D CA 1.025 54.907 54.000 -0.197 0.000 0.864 106 D CB -0.182 40.593 40.800 -0.041 0.000 0.936 106 D HN 0.468 nan 8.370 nan 0.000 0.505 107 Q N -0.752 118.971 119.800 -0.128 0.000 2.302 107 Q HA 0.004 4.343 4.340 -0.001 0.000 0.202 107 Q C 0.147 176.079 176.000 -0.114 0.000 0.936 107 Q CA 0.005 55.753 55.803 -0.091 0.000 0.886 107 Q CB 0.135 28.857 28.738 -0.026 0.000 0.986 107 Q HN 0.379 nan 8.270 nan 0.000 0.487 108 Y N 2.202 122.325 120.300 -0.295 0.000 2.550 108 Y HA 0.005 4.555 4.550 -0.001 0.000 0.343 108 Y C 0.177 175.874 175.900 -0.339 0.000 1.245 108 Y CA 0.245 58.154 58.100 -0.319 0.000 1.462 108 Y CB 0.619 38.903 38.460 -0.294 0.000 1.340 108 Y HN -0.074 nan 8.280 nan 0.000 0.604 109 T N 3.417 117.406 114.554 -0.942 0.000 2.896 109 T HA 0.506 4.856 4.350 -0.001 0.000 0.297 109 T C -0.517 173.623 174.700 -0.933 0.000 1.108 109 T CA -1.007 60.679 62.100 -0.690 0.000 1.004 109 T CB 1.009 69.624 68.868 -0.421 0.000 1.159 109 T HN 0.615 nan 8.240 nan 0.000 0.499 110 I N 1.950 122.234 120.570 -0.478 0.000 2.752 110 I HA 0.010 4.180 4.170 -0.001 0.000 0.289 110 I C 1.374 177.323 176.117 -0.281 0.000 1.197 110 I CA 0.441 61.564 61.300 -0.295 0.000 1.432 110 I CB 0.512 38.438 38.000 -0.124 0.000 1.359 110 I HN 0.837 nan 8.210 nan 0.000 0.571 111 E N 3.074 123.171 120.200 -0.172 0.000 2.413 111 E HA 0.050 4.399 4.350 -0.001 0.000 0.203 111 E C -0.654 175.932 176.600 -0.023 0.000 0.957 111 E CA 0.182 56.525 56.400 -0.095 0.000 0.950 111 E CB 0.523 30.219 29.700 -0.007 0.000 0.957 111 E HN 0.575 nan 8.360 nan 0.000 0.497 112 D N 0.982 121.386 120.400 0.007 0.000 2.425 112 D HA 0.429 5.069 4.640 -0.001 0.000 0.240 112 D C -1.079 175.226 176.300 0.009 0.000 1.080 112 D CA -0.366 53.645 54.000 0.018 0.000 0.836 112 D CB 2.105 42.931 40.800 0.043 0.000 1.125 112 D HN -0.084 nan 8.370 nan 0.000 0.525 113 L N 1.590 122.819 121.223 0.009 0.000 2.472 113 L HA 0.555 4.895 4.340 -0.001 0.000 0.260 113 L C -0.608 176.282 176.870 0.033 0.000 0.963 113 L CA -0.324 54.533 54.840 0.030 0.000 0.829 113 L CB 2.300 44.379 42.059 0.033 0.000 1.348 113 L HN 0.437 nan 8.230 nan 0.000 0.408 114 T N 0.711 115.296 114.554 0.051 0.000 2.940 114 T HA 0.359 4.709 4.350 -0.001 0.000 0.288 114 T C 1.002 175.752 174.700 0.083 0.000 1.033 114 T CA -0.848 61.281 62.100 0.049 0.000 1.033 114 T CB 1.215 70.106 68.868 0.037 0.000 1.079 114 T HN 0.535 nan 8.240 nan 0.000 0.496 115 M N 0.518 120.165 119.600 0.077 0.000 2.213 115 M HA 0.019 4.498 4.480 -0.001 0.000 0.263 115 M C 2.312 178.685 176.300 0.121 0.000 1.062 115 M CA 1.190 56.563 55.300 0.123 0.000 1.105 115 M CB -1.176 31.474 32.600 0.082 0.000 1.385 115 M HN 0.695 nan 8.290 nan 0.000 0.417 116 R N 0.330 120.870 120.500 0.066 0.000 2.083 116 R HA -0.156 4.184 4.340 -0.001 0.000 0.237 116 R C 2.004 178.312 176.300 0.014 0.000 1.137 116 R CA 1.443 57.562 56.100 0.033 0.000 0.951 116 R CB -0.428 29.881 30.300 0.016 0.000 0.851 116 R HN 0.571 nan 8.270 nan 0.000 0.434 117 E N -0.399 119.821 120.200 0.034 0.000 2.051 117 E HA -0.233 4.117 4.350 -0.001 0.000 0.192 117 E C 1.859 178.474 176.600 0.025 0.000 0.991 117 E CA 1.268 57.678 56.400 0.018 0.000 0.799 117 E CB -0.350 29.414 29.700 0.107 0.000 0.748 117 E HN 0.315 nan 8.360 nan 0.000 0.449 118 Y N 2.325 122.624 120.300 -0.001 0.000 2.097 118 Y HA -0.278 4.272 4.550 -0.001 0.000 0.282 118 Y C 1.671 177.555 175.900 -0.027 0.000 1.152 118 Y CA 2.176 60.272 58.100 -0.006 0.000 1.136 118 Y CB -0.406 38.053 38.460 -0.002 0.000 0.975 118 Y HN 0.001 nan 8.280 nan 0.000 0.498 119 N N -0.260 118.403 118.700 -0.062 0.000 2.120 119 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 119 N C 1.651 177.051 175.510 -0.183 0.000 1.024 119 N CA 1.381 54.352 53.050 -0.133 0.000 0.852 119 N CB -0.184 38.305 38.487 0.005 0.000 1.003 119 N HN 0.516 nan 8.380 nan 0.000 0.424 120 E N 0.758 120.870 120.200 -0.146 0.000 2.072 120 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 120 E C 1.960 178.434 176.600 -0.209 0.000 0.985 120 E CA 0.627 56.930 56.400 -0.162 0.000 0.801 120 E CB -0.008 29.598 29.700 -0.157 0.000 0.750 120 E HN 0.313 nan 8.360 nan 0.000 0.452 121 L N 0.595 121.677 121.223 -0.234 0.000 2.017 121 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 121 L C 2.577 179.262 176.870 -0.307 0.000 1.073 121 L CA 1.365 56.064 54.840 -0.235 0.000 0.745 121 L CB -0.559 41.405 42.059 -0.158 0.000 0.894 121 L HN 0.163 nan 8.230 nan 0.000 0.432 122 T N -1.263 113.045 114.554 -0.411 0.000 2.720 122 T HA -0.230 4.120 4.350 -0.001 0.000 0.268 122 T C 1.804 176.343 174.700 -0.267 0.000 1.037 122 T CA 1.553 63.406 62.100 -0.412 0.000 1.144 122 T CB -0.142 68.386 68.868 -0.566 0.000 0.864 122 T HN 0.192 nan 8.240 nan 0.000 0.444 123 E N 0.887 120.957 120.200 -0.216 0.000 2.072 123 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 123 E C 2.425 178.943 176.600 -0.137 0.000 0.985 123 E CA 0.971 57.282 56.400 -0.148 0.000 0.801 123 E CB -0.513 29.119 29.700 -0.114 0.000 0.750 123 E HN 0.325 nan 8.360 nan 0.000 0.452 124 S N -0.616 114.992 115.700 -0.153 0.000 2.359 124 S HA -0.129 4.340 4.470 -0.001 0.000 0.224 124 S C 1.905 176.421 174.600 -0.140 0.000 1.035 124 S CA 1.265 59.386 58.200 -0.132 0.000 1.018 124 S CB -0.312 62.804 63.200 -0.140 0.000 0.876 124 S HN 0.313 nan 8.310 nan 0.000 0.448 125 L N 1.043 122.147 121.223 -0.200 0.000 2.056 125 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 125 L C 2.722 179.501 176.870 -0.152 0.000 1.078 125 L CA 1.707 56.417 54.840 -0.216 0.000 0.749 125 L CB -0.535 41.312 42.059 -0.353 0.000 0.901 125 L HN 0.372 nan 8.230 nan 0.000 0.433 126 K N -0.184 120.131 120.400 -0.142 0.000 2.032 126 K HA -0.231 4.089 4.320 -0.001 0.000 0.209 126 K C 2.402 178.964 176.600 -0.063 0.000 1.048 126 K CA 1.816 58.046 56.287 -0.095 0.000 0.927 126 K CB -0.124 32.322 32.500 -0.091 0.000 0.712 126 K HN 0.098 nan 8.250 nan 0.000 0.441 127 S N -0.150 115.511 115.700 -0.066 0.000 2.359 127 S HA -0.152 4.318 4.470 -0.001 0.000 0.224 127 S C 1.982 176.566 174.600 -0.026 0.000 1.035 127 S CA 1.354 59.529 58.200 -0.043 0.000 1.018 127 S CB -0.389 62.782 63.200 -0.049 0.000 0.876 127 S HN 0.491 nan 8.310 nan 0.000 0.448 128 A N 0.620 123.417 122.820 -0.039 0.000 1.933 128 A HA -0.002 4.318 4.320 -0.001 0.000 0.218 128 A C 2.342 179.935 177.584 0.015 0.000 1.175 128 A CA 1.778 53.804 52.037 -0.017 0.000 0.628 128 A CB -0.954 18.019 19.000 -0.045 0.000 0.814 128 A HN 0.464 nan 8.150 nan 0.000 0.444 129 V N -0.083 119.825 119.914 -0.009 0.000 2.358 129 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 129 V C 2.449 178.597 176.094 0.090 0.000 1.047 129 V CA 2.260 64.579 62.300 0.032 0.000 1.035 129 V CB -0.623 31.191 31.823 -0.014 0.000 0.658 129 V HN 0.531 nan 8.190 nan 0.000 0.452 130 K N -0.139 120.285 120.400 0.039 0.000 2.032 130 K HA -0.226 4.094 4.320 -0.001 0.000 0.209 130 K C 1.914 178.537 176.600 0.039 0.000 1.048 130 K CA 1.927 58.234 56.287 0.033 0.000 0.927 130 K CB -0.314 32.190 32.500 0.008 0.000 0.712 130 K HN 0.447 nan 8.250 nan 0.000 0.441 131 D N 0.100 120.525 120.400 0.042 0.000 2.144 131 D HA -0.171 4.468 4.640 -0.001 0.000 0.199 131 D C 1.576 177.908 176.300 0.052 0.000 0.984 131 D CA 0.861 54.882 54.000 0.036 0.000 0.834 131 D CB -0.228 40.594 40.800 0.036 0.000 0.955 131 D HN 0.111 nan 8.370 nan 0.000 0.465 132 F N 1.750 121.667 119.950 -0.056 0.000 2.146 132 F HA -0.112 4.415 4.527 -0.001 0.000 0.298 132 F C 2.083 177.828 175.800 -0.091 0.000 1.096 132 F CA 1.360 59.309 58.000 -0.084 0.000 1.275 132 F CB -0.048 38.885 39.000 -0.112 0.000 1.008 132 F HN -0.105 nan 8.300 nan 0.000 0.480 133 E N -0.146 120.043 120.200 -0.018 0.000 2.153 133 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 133 E C 1.990 178.513 176.600 -0.128 0.000 0.988 133 E CA 1.238 57.579 56.400 -0.099 0.000 0.811 133 E CB -0.127 29.590 29.700 0.029 0.000 0.746 133 E HN 0.195 nan 8.360 nan 0.000 0.466 134 K N 1.229 121.578 120.400 -0.085 0.000 2.031 134 K HA -0.131 4.189 4.320 -0.001 0.000 0.205 134 K C 1.453 177.992 176.600 -0.101 0.000 1.049 134 K CA 1.529 57.776 56.287 -0.066 0.000 0.939 134 K CB -0.076 32.403 32.500 -0.035 0.000 0.717 134 K HN -0.064 nan 8.250 nan 0.000 0.438 135 D N -0.093 120.223 120.400 -0.140 0.000 2.149 135 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 135 D C 1.840 178.028 176.300 -0.186 0.000 0.990 135 D CA 1.154 55.063 54.000 -0.150 0.000 0.839 135 D CB -0.184 40.521 40.800 -0.159 0.000 0.948 135 D HN 0.042 nan 8.370 nan 0.000 0.460 136 V N 0.702 120.426 119.914 -0.317 0.000 2.358 136 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 136 V C 2.431 178.514 176.094 -0.018 0.000 1.047 136 V CA 1.659 63.841 62.300 -0.198 0.000 1.035 136 V CB -0.396 31.176 31.823 -0.419 0.000 0.658 136 V HN 0.224 nan 8.190 nan 0.000 0.452 137 E N 0.036 120.209 120.200 -0.045 0.000 2.085 137 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 137 E C 2.203 178.806 176.600 0.005 0.000 0.994 137 E CA 1.620 58.021 56.400 0.001 0.000 0.801 137 E CB -0.140 29.554 29.700 -0.011 0.000 0.743 137 E HN 0.606 nan 8.360 nan 0.000 0.453 138 I N 1.000 121.558 120.570 -0.019 0.000 2.142 138 I HA -0.287 3.883 4.170 -0.001 0.000 0.240 138 I C 2.354 178.470 176.117 -0.003 0.000 1.078 138 I CA 0.681 61.972 61.300 -0.015 0.000 1.343 138 I CB -0.212 37.771 38.000 -0.029 0.000 1.046 138 I HN 0.247 nan 8.210 nan 0.000 0.405 139 I N 0.784 121.345 120.570 -0.016 0.000 2.194 139 I HA -0.304 3.866 4.170 -0.001 0.000 0.246 139 I C 2.262 178.403 176.117 0.041 0.000 1.093 139 I CA 1.914 63.202 61.300 -0.021 0.000 1.355 139 I CB -1.046 36.844 38.000 -0.183 0.000 1.046 139 I HN 0.380 nan 8.210 nan 0.000 0.413 140 E N 0.265 120.502 120.200 0.061 0.000 2.358 140 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 140 E C 1.697 178.346 176.600 0.081 0.000 1.010 140 E CA 0.260 56.720 56.400 0.100 0.000 0.856 140 E CB 0.018 29.811 29.700 0.156 0.000 0.795 140 E HN 0.467 nan 8.360 nan 0.000 0.504 141 N N 0.907 119.636 118.700 0.048 0.000 2.300 141 N HA -0.140 4.600 4.740 -0.001 0.000 0.179 141 N C 1.597 177.109 175.510 0.003 0.000 1.016 141 N CA 0.775 53.841 53.050 0.027 0.000 0.876 141 N CB 0.057 38.549 38.487 0.009 0.000 0.979 141 N HN 0.232 nan 8.380 nan 0.000 0.432 142 Q N 0.000 119.788 119.800 -0.021 0.000 2.424 142 Q HA -0.016 4.324 4.340 -0.001 0.000 0.204 142 Q C -0.455 175.346 176.000 -0.331 0.000 0.933 142 Q CA 0.632 56.345 55.803 -0.149 0.000 0.929 142 Q CB 0.339 28.986 28.738 -0.152 0.000 1.037 142 Q HN 0.315 nan 8.270 nan 0.000 0.511 143 H N 0.530 119.605 119.070 0.008 0.000 2.808 143 H HA 0.061 4.616 4.556 -0.001 0.000 0.268 143 H C 0.231 175.559 175.328 -0.000 0.000 1.306 143 H CA -0.239 55.807 56.048 -0.003 0.000 1.565 143 H CB 0.742 30.436 29.762 -0.114 0.000 1.632 143 H HN 0.372 nan 8.280 nan 0.000 0.525 144 H N 1.885 120.974 119.070 0.032 0.000 2.426 144 H HA -0.141 4.414 4.556 -0.001 0.000 0.298 144 H C 0.833 176.168 175.328 0.011 0.000 1.107 144 H CA 1.551 57.612 56.048 0.022 0.000 1.298 144 H CB -0.167 29.602 29.762 0.012 0.000 1.377 144 H HN 0.470 nan 8.280 nan 0.000 0.519 145 D N 0.923 121.020 120.400 -0.504 0.000 2.371 145 D HA -0.064 4.575 4.640 -0.001 0.000 0.221 145 D C 1.851 178.018 176.300 -0.222 0.000 0.986 145 D CA 0.149 53.935 54.000 -0.357 0.000 0.899 145 D CB -0.504 40.065 40.800 -0.385 0.000 0.902 145 D HN 0.441 nan 8.370 nan 0.000 0.530 146 L N -0.900 120.249 121.223 -0.123 0.000 2.556 146 L HA 0.146 4.485 4.340 -0.001 0.000 0.226 146 L C 1.255 178.180 176.870 0.091 0.000 1.089 146 L CA -0.317 54.494 54.840 -0.049 0.000 0.864 146 L CB 0.044 42.087 42.059 -0.027 0.000 1.067 146 L HN -0.160 nan 8.230 nan 0.000 0.477 147 K N 2.073 122.504 120.400 0.051 0.000 2.451 147 K HA 0.088 4.408 4.320 -0.001 0.000 0.280 147 K C -2.198 174.430 176.600 0.047 0.000 1.020 147 K CA -1.616 54.722 56.287 0.086 0.000 1.008 147 K CB 0.656 33.200 32.500 0.074 0.000 0.917 147 K HN -0.187 nan 8.250 nan 0.000 0.478 148 P HA -0.054 nan 4.420 nan 0.000 0.265 148 P C -0.598 176.772 177.300 0.118 0.000 1.193 148 P CA 0.109 63.258 63.100 0.081 0.000 0.765 148 P CB 0.287 31.999 31.700 0.020 0.000 0.823 149 F N 1.116 121.129 119.950 0.105 0.000 2.490 149 F HA 0.114 4.641 4.527 -0.001 0.000 0.336 149 F C 1.735 177.567 175.800 0.054 0.000 1.178 149 F CA -0.060 57.985 58.000 0.075 0.000 1.301 149 F CB -0.310 38.732 39.000 0.070 0.000 1.175 149 F HN 0.235 nan 8.300 nan 0.000 0.593 150 T N -1.687 113.027 114.554 0.267 0.000 2.828 150 T HA 0.107 4.456 4.350 -0.001 0.000 0.290 150 T C 0.879 175.640 174.700 0.101 0.000 1.019 150 T CA -0.763 61.418 62.100 0.135 0.000 1.031 150 T CB 0.703 69.622 68.868 0.086 0.000 1.001 150 T HN 0.468 nan 8.240 nan 0.000 0.531 151 D N 0.182 120.620 120.400 0.063 0.000 2.133 151 D HA -0.153 4.487 4.640 -0.001 0.000 0.195 151 D C 1.797 178.098 176.300 0.002 0.000 0.997 151 D CA 1.607 55.631 54.000 0.040 0.000 0.840 151 D CB -0.138 40.679 40.800 0.029 0.000 0.947 151 D HN 0.891 nan 8.370 nan 0.000 0.452 152 E N -0.258 119.935 120.200 -0.011 0.000 2.072 152 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 152 E C 2.065 178.598 176.600 -0.112 0.000 0.985 152 E CA 0.724 57.098 56.400 -0.043 0.000 0.801 152 E CB 0.118 29.800 29.700 -0.030 0.000 0.750 152 E HN 0.031 nan 8.360 nan 0.000 0.452 153 M N 0.606 120.114 119.600 -0.153 0.000 2.175 153 M HA -0.130 4.349 4.480 -0.001 0.000 0.264 153 M C 2.225 178.141 176.300 -0.640 0.000 1.063 153 M CA 1.444 56.493 55.300 -0.417 0.000 1.119 153 M CB -0.881 31.461 32.600 -0.430 0.000 1.377 153 M HN 0.235 nan 8.290 nan 0.000 0.415 154 E N 0.499 120.524 120.200 -0.292 0.000 2.072 154 E HA -0.232 4.117 4.350 -0.001 0.000 0.191 154 E C 1.927 178.479 176.600 -0.081 0.000 0.985 154 E CA 1.380 57.728 56.400 -0.085 0.000 0.801 154 E CB -0.000 29.789 29.700 0.149 0.000 0.750 154 E HN 0.566 nan 8.360 nan 0.000 0.452 155 E N 0.515 120.673 120.200 -0.071 0.000 2.077 155 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 155 E C 1.982 178.542 176.600 -0.065 0.000 0.989 155 E CA 1.288 57.661 56.400 -0.044 0.000 0.800 155 E CB 0.100 29.780 29.700 -0.032 0.000 0.746 155 E HN 0.135 nan 8.360 nan 0.000 0.452 156 K N -0.108 120.222 120.400 -0.117 0.000 2.057 156 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 156 K C 2.107 178.646 176.600 -0.102 0.000 1.050 156 K CA 1.076 57.298 56.287 -0.109 0.000 0.935 156 K CB -0.106 32.312 32.500 -0.137 0.000 0.715 156 K HN 0.145 nan 8.250 nan 0.000 0.439 157 A N 0.668 123.387 122.820 -0.168 0.000 1.873 157 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 157 A C 2.188 179.781 177.584 0.015 0.000 1.186 157 A CA 1.953 53.945 52.037 -0.076 0.000 0.616 157 A CB -0.947 18.006 19.000 -0.077 0.000 0.823 157 A HN 0.240 nan 8.150 nan 0.000 0.442 158 T N 0.381 114.945 114.554 0.018 0.000 2.759 158 T HA -0.050 4.300 4.350 -0.001 0.000 0.269 158 T C 2.108 176.826 174.700 0.030 0.000 1.042 158 T CA 1.546 63.671 62.100 0.041 0.000 1.140 158 T CB -0.362 68.529 68.868 0.038 0.000 0.864 158 T HN 0.586 nan 8.240 nan 0.000 0.455 159 A N 1.493 124.320 122.820 0.012 0.000 1.968 159 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 159 A C 2.370 179.970 177.584 0.026 0.000 1.169 159 A CA 0.972 53.020 52.037 0.018 0.000 0.638 159 A CB -0.358 18.644 19.000 0.005 0.000 0.812 159 A HN 0.394 nan 8.150 nan 0.000 0.446 160 R N -0.672 119.840 120.500 0.021 0.000 2.075 160 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 160 R C 2.017 178.341 176.300 0.040 0.000 1.126 160 R CA 1.418 57.535 56.100 0.028 0.000 0.963 160 R CB -0.565 29.751 30.300 0.026 0.000 0.858 160 R HN 0.367 nan 8.270 nan 0.000 0.435 161 V N 1.720 121.662 119.914 0.046 0.000 2.295 161 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 161 V C 1.512 177.637 176.094 0.051 0.000 1.049 161 V CA 1.984 64.314 62.300 0.050 0.000 1.024 161 V CB -0.403 31.456 31.823 0.059 0.000 0.648 161 V HN 0.269 nan 8.190 nan 0.000 0.447 162 D N -0.373 120.063 120.400 0.060 0.000 2.144 162 D HA -0.166 4.474 4.640 -0.001 0.000 0.200 162 D C 1.897 178.255 176.300 0.097 0.000 0.978 162 D CA 1.478 55.528 54.000 0.084 0.000 0.833 162 D CB -0.332 40.517 40.800 0.081 0.000 0.961 162 D HN 0.497 nan 8.370 nan 0.000 0.470 163 D N 0.089 120.533 120.400 0.074 0.000 2.117 163 D HA -0.091 4.549 4.640 -0.001 0.000 0.197 163 D C 2.092 178.434 176.300 0.071 0.000 0.987 163 D CA 0.403 54.450 54.000 0.077 0.000 0.829 163 D CB -0.074 40.759 40.800 0.055 0.000 0.961 163 D HN 0.078 nan 8.370 nan 0.000 0.460 164 L N -0.098 121.154 121.223 0.048 0.000 2.056 164 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 164 L C 2.256 179.126 176.870 0.000 0.000 1.078 164 L CA 1.414 56.270 54.840 0.026 0.000 0.749 164 L CB -0.505 41.565 42.059 0.019 0.000 0.901 164 L HN 0.109 nan 8.230 nan 0.000 0.433 165 A N -0.076 122.741 122.820 -0.005 0.000 1.972 165 A HA -0.271 4.048 4.320 -0.001 0.000 0.219 165 A C 1.845 179.381 177.584 -0.079 0.000 1.169 165 A CA 2.164 54.135 52.037 -0.110 0.000 0.635 165 A CB -0.841 18.127 19.000 -0.053 0.000 0.810 165 A HN 0.623 nan 8.150 nan 0.000 0.446 166 N N -0.739 118.064 118.700 0.172 0.000 2.331 166 N HA -0.090 4.650 4.740 -0.001 0.000 0.180 166 N C 1.680 177.344 175.510 0.258 0.000 1.019 166 N CA 1.036 54.309 53.050 0.371 0.000 0.881 166 N CB -0.073 38.626 38.487 0.353 0.000 0.972 166 N HN 0.487 nan 8.380 nan 0.000 0.435 167 K N 0.679 121.150 120.400 0.117 0.000 2.057 167 K HA -0.005 4.315 4.320 -0.001 0.000 0.206 167 K C 2.107 178.720 176.600 0.023 0.000 1.050 167 K CA 1.013 57.346 56.287 0.077 0.000 0.935 167 K CB -0.051 32.472 32.500 0.039 0.000 0.715 167 K HN 0.133 nan 8.250 nan 0.000 0.439 168 A N 0.742 123.518 122.820 -0.073 0.000 1.902 168 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 168 A C 1.826 179.293 177.584 -0.194 0.000 1.181 168 A CA 1.294 53.218 52.037 -0.189 0.000 0.623 168 A CB -0.718 18.092 19.000 -0.316 0.000 0.818 168 A HN 0.244 nan 8.150 nan 0.000 0.443 169 Y N 0.782 121.048 120.300 -0.058 0.000 2.274 169 Y HA -0.139 4.410 4.550 -0.001 0.000 0.290 169 Y C 2.996 178.819 175.900 -0.128 0.000 1.145 169 Y CA 1.053 59.060 58.100 -0.156 0.000 1.203 169 Y CB -0.659 37.717 38.460 -0.139 0.000 0.984 169 Y HN 0.279 nan 8.280 nan 0.000 0.533 170 S N -0.629 115.182 115.700 0.186 0.000 2.356 170 S HA -0.158 4.312 4.470 -0.001 0.000 0.223 170 S C 2.313 176.933 174.600 0.033 0.000 1.032 170 S CA 1.358 59.655 58.200 0.162 0.000 1.005 170 S CB -0.691 62.583 63.200 0.123 0.000 0.867 170 S HN 0.221 nan 8.310 nan 0.000 0.449 171 V N 1.199 121.098 119.914 -0.025 0.000 2.287 171 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 171 V C 2.044 178.042 176.094 -0.161 0.000 1.053 171 V CA 2.105 64.341 62.300 -0.108 0.000 1.027 171 V CB -0.879 30.754 31.823 -0.317 0.000 0.646 171 V HN 0.619 nan 8.190 nan 0.000 0.447 172 Y N 0.591 120.695 120.300 -0.327 0.000 2.128 172 Y HA -0.273 4.277 4.550 -0.001 0.000 0.284 172 Y C 2.124 177.923 175.900 -0.170 0.000 1.154 172 Y CA 1.694 59.606 58.100 -0.314 0.000 1.149 172 Y CB -0.684 37.544 38.460 -0.387 0.000 0.976 172 Y HN 0.230 nan 8.280 nan 0.000 0.505 173 F N 0.376 120.055 119.950 -0.452 0.000 2.234 173 F HA -0.009 4.517 4.527 -0.001 0.000 0.299 173 F C 2.616 178.158 175.800 -0.431 0.000 1.087 173 F CA 0.985 58.664 58.000 -0.535 0.000 1.340 173 F CB -1.225 37.598 39.000 -0.295 0.000 1.031 173 F HN 0.205 nan 8.300 nan 0.000 0.500 174 A N -1.580 121.128 122.820 -0.187 0.000 2.119 174 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 174 A C 1.350 178.528 177.584 -0.677 0.000 1.153 174 A CA 1.124 52.915 52.037 -0.409 0.000 0.692 174 A CB -0.874 17.901 19.000 -0.375 0.000 0.799 174 A HN 0.360 nan 8.150 nan 0.000 0.458 175 F N -3.014 116.868 119.950 -0.114 0.000 2.798 175 F HA 0.194 4.721 4.527 -0.001 0.000 0.328 175 F C 1.564 177.367 175.800 0.004 0.000 1.098 175 F CA -0.059 57.947 58.000 0.010 0.000 1.172 175 F CB 0.689 39.780 39.000 0.151 0.000 1.072 175 F HN 0.025 nan 8.300 nan 0.000 0.555 176 V N 0.615 120.514 119.914 -0.025 0.000 2.970 176 V HA -0.088 4.032 4.120 -0.001 0.000 0.260 176 V C 1.530 177.620 176.094 -0.007 0.000 1.100 176 V CA 1.667 63.938 62.300 -0.049 0.000 1.122 176 V CB -0.323 31.294 31.823 -0.344 0.000 0.721 176 V HN 0.240 nan 8.190 nan 0.000 0.483 177 R N 0.098 120.589 120.500 -0.016 0.000 2.509 177 R HA 0.229 4.568 4.340 -0.001 0.000 0.300 177 R C 0.016 176.325 176.300 0.016 0.000 0.985 177 R CA -0.037 56.059 56.100 -0.007 0.000 1.092 177 R CB 0.220 30.508 30.300 -0.019 0.000 1.237 177 R HN 0.289 nan 8.270 nan 0.000 0.546 178 D N 0.905 121.341 120.400 0.061 0.000 2.467 178 D HA -0.006 4.634 4.640 -0.001 0.000 0.220 178 D C 1.178 177.519 176.300 0.068 0.000 1.103 178 D CA -0.045 54.010 54.000 0.093 0.000 0.886 178 D CB 1.170 42.108 40.800 0.230 0.000 1.025 178 D HN 0.169 nan 8.370 nan 0.000 0.514 179 T N 1.742 116.306 114.554 0.017 0.000 2.684 179 T HA -0.399 3.950 4.350 -0.001 0.000 0.267 179 T C 1.600 176.264 174.700 -0.060 0.000 1.032 179 T CA 2.026 64.120 62.100 -0.011 0.000 1.155 179 T CB -0.254 68.602 68.868 -0.020 0.000 0.857 179 T HN 0.415 nan 8.240 nan 0.000 0.457 180 Q N 0.572 120.282 119.800 -0.149 0.000 2.119 180 Q HA -0.137 4.202 4.340 -0.001 0.000 0.201 180 Q C 1.634 177.362 176.000 -0.454 0.000 0.972 180 Q CA 1.552 57.143 55.803 -0.353 0.000 0.847 180 Q CB -0.104 28.300 28.738 -0.555 0.000 0.903 180 Q HN 0.841 nan 8.270 nan 0.000 0.433 181 H N -1.389 117.720 119.070 0.065 0.000 2.674 181 H HA 0.192 4.748 4.556 -0.001 0.000 0.274 181 H C 0.950 176.346 175.328 0.113 0.000 1.121 181 H CA 0.107 56.174 56.048 0.032 0.000 1.132 181 H CB 0.400 30.166 29.762 0.006 0.000 1.606 181 H HN 0.277 nan 8.280 nan 0.000 0.558 182 K N 1.290 121.795 120.400 0.175 0.000 2.074 182 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 182 K C 1.442 178.131 176.600 0.150 0.000 1.048 182 K CA 1.941 58.325 56.287 0.162 0.000 0.926 182 K CB 0.237 32.794 32.500 0.095 0.000 0.713 182 K HN 0.026 nan 8.250 nan 0.000 0.444 183 T N 0.968 115.581 114.554 0.099 0.000 2.708 183 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 183 T C 1.467 176.226 174.700 0.098 0.000 1.037 183 T CA 1.737 63.884 62.100 0.078 0.000 1.146 183 T CB -0.247 68.644 68.868 0.039 0.000 0.865 183 T HN 0.342 nan 8.240 nan 0.000 0.435 184 E N 1.382 121.639 120.200 0.096 0.000 2.118 184 E HA -0.004 4.345 4.350 -0.001 0.000 0.195 184 E C 2.334 179.108 176.600 0.290 0.000 0.992 184 E CA 1.129 57.591 56.400 0.104 0.000 0.804 184 E CB -0.560 29.071 29.700 -0.114 0.000 0.741 184 E HN 0.511 nan 8.360 nan 0.000 0.458 185 A N 0.460 123.500 122.820 0.367 0.000 1.873 185 A HA -0.129 4.191 4.320 -0.001 0.000 0.215 185 A C 2.204 179.956 177.584 0.279 0.000 1.186 185 A CA 1.142 53.388 52.037 0.348 0.000 0.616 185 A CB -0.688 18.525 19.000 0.354 0.000 0.823 185 A HN 0.211 nan 8.150 nan 0.000 0.442 186 L N -0.571 120.787 121.223 0.226 0.000 2.083 186 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 186 L C 2.575 179.449 176.870 0.006 0.000 1.083 186 L CA 1.575 56.489 54.840 0.123 0.000 0.752 186 L CB -0.564 41.560 42.059 0.110 0.000 0.899 186 L HN 0.486 nan 8.230 nan 0.000 0.433 187 E N -0.090 120.133 120.200 0.040 0.000 2.107 187 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 187 E C 2.275 178.861 176.600 -0.024 0.000 0.982 187 E CA 0.669 57.075 56.400 0.009 0.000 0.809 187 E CB -0.046 29.673 29.700 0.032 0.000 0.756 187 E HN 0.428 nan 8.360 nan 0.000 0.459 188 L N 1.675 122.894 121.223 -0.008 0.000 1.989 188 L HA -0.250 4.090 4.340 -0.001 0.000 0.211 188 L C 2.601 179.352 176.870 -0.199 0.000 1.071 188 L CA 1.781 56.575 54.840 -0.076 0.000 0.749 188 L CB -0.291 41.709 42.059 -0.097 0.000 0.890 188 L HN 0.059 nan 8.230 nan 0.000 0.431 189 K N -0.168 120.042 120.400 -0.318 0.000 2.032 189 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 189 K C 1.961 178.405 176.600 -0.260 0.000 1.048 189 K CA 1.589 57.582 56.287 -0.489 0.000 0.927 189 K CB -0.175 31.633 32.500 -1.154 0.000 0.712 189 K HN 0.416 nan 8.250 nan 0.000 0.441 190 A N 1.319 124.026 122.820 -0.189 0.000 1.933 190 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 190 A C 1.904 179.447 177.584 -0.068 0.000 1.175 190 A CA 1.604 53.580 52.037 -0.102 0.000 0.628 190 A CB -0.328 18.634 19.000 -0.064 0.000 0.814 190 A HN 0.336 nan 8.150 nan 0.000 0.444 191 K N -0.494 119.864 120.400 -0.071 0.000 2.103 191 K HA -0.020 4.299 4.320 -0.001 0.000 0.204 191 K C 1.899 178.462 176.600 -0.062 0.000 1.052 191 K CA 1.232 57.492 56.287 -0.044 0.000 0.945 191 K CB -0.304 32.180 32.500 -0.027 0.000 0.722 191 K HN 0.314 nan 8.250 nan 0.000 0.443 192 V N 2.261 122.097 119.914 -0.131 0.000 2.295 192 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 192 V C 1.609 177.657 176.094 -0.076 0.000 1.049 192 V CA 1.946 64.139 62.300 -0.178 0.000 1.024 192 V CB -0.444 31.109 31.823 -0.450 0.000 0.648 192 V HN 0.267 nan 8.190 nan 0.000 0.447 193 D N -0.027 120.355 120.400 -0.030 0.000 2.123 193 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 193 D C 2.088 178.396 176.300 0.014 0.000 0.992 193 D CA 0.953 54.969 54.000 0.026 0.000 0.833 193 D CB -0.425 40.383 40.800 0.012 0.000 0.954 193 D HN 0.261 nan 8.370 nan 0.000 0.455 194 L N 1.424 122.653 121.223 0.011 0.000 2.012 194 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 194 L C 2.351 179.273 176.870 0.087 0.000 1.073 194 L CA 1.719 56.584 54.840 0.042 0.000 0.748 194 L CB -0.832 41.246 42.059 0.032 0.000 0.891 194 L HN 0.064 nan 8.230 nan 0.000 0.431 195 V N -3.033 116.922 119.914 0.067 0.000 2.548 195 V HA -0.166 3.953 4.120 -0.001 0.000 0.249 195 V C 2.580 178.759 176.094 0.142 0.000 1.055 195 V CA 0.794 63.159 62.300 0.108 0.000 1.065 195 V CB -0.901 30.962 31.823 0.066 0.000 0.681 195 V HN 0.298 nan 8.190 nan 0.000 0.462 196 L N 1.502 122.761 121.223 0.060 0.000 2.141 196 L HA 0.427 4.766 4.340 -0.001 0.000 0.209 196 L C 1.484 178.276 176.870 -0.131 0.000 1.094 196 L CA 1.651 56.496 54.840 0.007 0.000 0.763 196 L CB -1.489 40.578 42.059 0.013 0.000 0.908 196 L HN 0.871 nan 8.230 nan 0.000 0.437 197 G N -1.138 107.574 108.800 -0.147 0.000 2.631 197 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.504 197 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.504 197 G C -0.851 173.906 174.900 -0.239 0.000 1.306 197 G CA -0.537 44.302 45.100 -0.435 0.000 0.897 197 G HN 0.078 nan 8.290 nan 0.000 0.520 198 D N 0.564 120.829 120.400 -0.225 0.000 2.493 198 D HA 0.174 4.813 4.640 -0.001 0.000 0.240 198 D C 1.643 177.882 176.300 -0.102 0.000 1.142 198 D CA 0.307 54.237 54.000 -0.117 0.000 0.872 198 D CB 1.028 41.774 40.800 -0.089 0.000 1.173 198 D HN 0.552 nan 8.370 nan 0.000 0.467 199 E N 1.001 121.169 120.200 -0.054 0.000 2.171 199 E HA -0.190 4.159 4.350 -0.001 0.000 0.197 199 E C 1.105 177.686 176.600 -0.031 0.000 0.997 199 E CA 1.034 57.416 56.400 -0.031 0.000 0.810 199 E CB 0.214 29.908 29.700 -0.010 0.000 0.738 199 E HN 0.542 nan 8.360 nan 0.000 0.467 200 D N 0.300 120.680 120.400 -0.033 0.000 2.355 200 D HA -0.094 4.546 4.640 -0.001 0.000 0.218 200 D C 0.427 176.704 176.300 -0.038 0.000 1.004 200 D CA 0.490 54.474 54.000 -0.026 0.000 0.880 200 D CB 0.053 40.843 40.800 -0.017 0.000 0.911 200 D HN 0.191 nan 8.370 nan 0.000 0.528 201 K N 0.407 120.767 120.400 -0.067 0.000 3.333 201 K HA 0.285 4.605 4.320 -0.001 0.000 0.173 201 K C -3.112 173.393 176.600 -0.159 0.000 1.138 201 K CA -1.116 55.124 56.287 -0.079 0.000 0.771 201 K CB 1.097 33.564 32.500 -0.055 0.000 0.982 201 K HN -0.153 nan 8.250 nan 0.000 0.572 202 P HA 0.013 nan 4.420 nan 0.000 0.272 202 P C -0.604 176.508 177.300 -0.313 0.000 1.240 202 P CA -0.044 62.889 63.100 -0.278 0.000 0.791 202 P CB 0.427 32.038 31.700 -0.147 0.000 0.978 203 H N 1.415 120.326 119.070 -0.265 0.000 3.004 203 H HA 0.132 4.688 4.556 -0.001 0.000 0.316 203 H C 0.890 176.047 175.328 -0.285 0.000 1.014 203 H CA 0.496 56.242 56.048 -0.504 0.000 1.454 203 H CB 0.020 29.086 29.762 -1.159 0.000 1.472 203 H HN 0.260 nan 8.280 nan 0.000 0.571 204 R N 2.726 123.207 120.500 -0.032 0.000 2.491 204 R HA 0.127 4.467 4.340 -0.001 0.000 0.283 204 R C 0.342 176.713 176.300 0.120 0.000 1.072 204 R CA -0.567 55.565 56.100 0.054 0.000 1.048 204 R CB 0.720 31.073 30.300 0.088 0.000 0.983 204 R HN 0.437 nan 8.270 nan 0.000 0.450 205 I N 3.447 124.104 120.570 0.146 0.000 2.213 205 I HA -0.006 4.163 4.170 -0.001 0.000 0.295 205 I C 1.212 177.526 176.117 0.329 0.000 1.172 205 I CA 0.392 61.821 61.300 0.215 0.000 1.443 205 I CB -0.503 37.615 38.000 0.198 0.000 1.491 205 I HN 0.646 nan 8.210 nan 0.000 0.652 206 S N 2.956 118.817 115.700 0.268 0.000 2.593 206 S HA 0.087 4.556 4.470 -0.001 0.000 0.217 206 S C 0.523 175.131 174.600 0.013 0.000 0.966 206 S CA -0.279 58.092 58.200 0.285 0.000 0.914 206 S CB -0.304 63.094 63.200 0.330 0.000 0.776 206 S HN 0.718 nan 8.310 nan 0.000 0.523 207 N N -0.119 118.348 118.700 -0.389 0.000 3.020 207 N HA 0.277 5.016 4.740 -0.001 0.000 0.248 207 N C -0.199 174.708 175.510 -1.005 0.000 1.480 207 N CA -0.864 51.561 53.050 -1.041 0.000 0.874 207 N CB 0.299 38.544 38.487 -0.403 0.000 1.433 207 N HN -0.094 nan 8.380 nan 0.000 0.530 208 E N -0.651 119.057 120.200 -0.819 0.000 2.204 208 E HA -0.110 4.240 4.350 -0.001 0.000 0.195 208 E C 1.431 177.967 176.600 -0.107 0.000 0.990 208 E CA 0.943 57.210 56.400 -0.222 0.000 0.821 208 E CB 0.072 29.723 29.700 -0.082 0.000 0.750 208 E HN 0.490 nan 8.360 nan 0.000 0.477 209 R N 0.506 120.901 120.500 -0.175 0.000 2.062 209 R HA -0.084 4.256 4.340 -0.001 0.000 0.229 209 R C 2.084 178.348 176.300 -0.059 0.000 1.128 209 R CA 0.994 57.025 56.100 -0.116 0.000 0.960 209 R CB -0.040 30.167 30.300 -0.154 0.000 0.855 209 R HN 0.089 nan 8.270 nan 0.000 0.432 210 I N 1.185 121.718 120.570 -0.061 0.000 2.163 210 I HA -0.255 3.915 4.170 -0.001 0.000 0.243 210 I C 2.330 178.500 176.117 0.089 0.000 1.085 210 I CA 1.621 62.944 61.300 0.039 0.000 1.347 210 I CB -1.263 36.796 38.000 0.099 0.000 1.044 210 I HN 0.455 nan 8.210 nan 0.000 0.408 211 E N 1.483 121.756 120.200 0.123 0.000 2.058 211 E HA -0.293 4.056 4.350 -0.001 0.000 0.194 211 E C 2.296 178.960 176.600 0.106 0.000 0.997 211 E CA 1.717 58.216 56.400 0.165 0.000 0.801 211 E CB 0.003 29.869 29.700 0.278 0.000 0.746 211 E HN 0.390 nan 8.360 nan 0.000 0.450 212 K N 0.100 120.547 120.400 0.079 0.000 2.002 212 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 212 K C 2.077 178.702 176.600 0.042 0.000 1.048 212 K CA 1.632 57.952 56.287 0.054 0.000 0.930 212 K CB 0.051 32.570 32.500 0.031 0.000 0.714 212 K HN 0.030 nan 8.250 nan 0.000 0.438 213 E N 0.492 120.711 120.200 0.032 0.000 2.107 213 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 213 E C 1.886 178.514 176.600 0.048 0.000 0.982 213 E CA 1.039 57.456 56.400 0.028 0.000 0.809 213 E CB -0.227 29.479 29.700 0.010 0.000 0.756 213 E HN 0.331 nan 8.360 nan 0.000 0.459 214 M N 0.512 120.153 119.600 0.068 0.000 2.159 214 M HA -0.055 4.424 4.480 -0.001 0.000 0.263 214 M C 1.957 178.291 176.300 0.056 0.000 1.063 214 M CA 1.172 56.517 55.300 0.075 0.000 1.110 214 M CB -0.159 32.496 32.600 0.093 0.000 1.374 214 M HN 0.001 nan 8.290 nan 0.000 0.411 215 I N -0.625 119.979 120.570 0.057 0.000 2.252 215 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 215 I C 2.135 178.279 176.117 0.044 0.000 1.102 215 I CA 1.224 62.553 61.300 0.048 0.000 1.385 215 I CB -0.401 37.631 38.000 0.053 0.000 1.064 215 I HN 0.282 nan 8.210 nan 0.000 0.414 216 K N 0.506 120.932 120.400 0.043 0.000 2.057 216 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 216 K C 1.707 178.333 176.600 0.043 0.000 1.049 216 K CA 1.473 57.785 56.287 0.042 0.000 0.931 216 K CB -0.120 32.399 32.500 0.032 0.000 0.714 216 K HN 0.230 nan 8.250 nan 0.000 0.440 217 D N 1.069 121.493 120.400 0.040 0.000 2.092 217 D HA -0.158 4.482 4.640 -0.001 0.000 0.193 217 D C 1.935 178.257 176.300 0.037 0.000 0.994 217 D CA 1.067 55.091 54.000 0.039 0.000 0.828 217 D CB -0.241 40.584 40.800 0.041 0.000 0.963 217 D HN 0.099 nan 8.370 nan 0.000 0.450 218 L N 0.471 121.710 121.223 0.027 0.000 2.046 218 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 218 L C 2.441 179.324 176.870 0.022 0.000 1.077 218 L CA 1.081 55.923 54.840 0.005 0.000 0.747 218 L CB -0.313 41.741 42.059 -0.008 0.000 0.896 218 L HN -0.019 nan 8.230 nan 0.000 0.432 219 E N 0.261 120.487 120.200 0.042 0.000 2.106 219 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 219 E C 2.288 178.953 176.600 0.109 0.000 0.984 219 E CA 1.567 58.006 56.400 0.065 0.000 0.806 219 E CB -0.108 29.632 29.700 0.066 0.000 0.750 219 E HN 0.450 nan 8.360 nan 0.000 0.458 220 S N -0.370 115.395 115.700 0.109 0.000 2.383 220 S HA -0.110 4.359 4.470 -0.001 0.000 0.227 220 S C 2.166 176.871 174.600 0.175 0.000 1.026 220 S CA 1.070 59.365 58.200 0.158 0.000 0.981 220 S CB -0.537 62.724 63.200 0.102 0.000 0.818 220 S HN 0.325 nan 8.310 nan 0.000 0.472 221 I N 1.205 121.838 120.570 0.105 0.000 2.286 221 I HA -0.108 4.061 4.170 -0.001 0.000 0.248 221 I C 2.383 178.556 176.117 0.093 0.000 1.115 221 I CA 1.239 62.587 61.300 0.081 0.000 1.392 221 I CB -0.295 37.715 38.000 0.017 0.000 1.065 221 I HN 0.318 nan 8.210 nan 0.000 0.418 222 I N 0.390 121.013 120.570 0.088 0.000 2.202 222 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 222 I C 2.372 178.649 176.117 0.266 0.000 1.091 222 I CA 1.467 62.839 61.300 0.120 0.000 1.368 222 I CB -0.362 37.696 38.000 0.096 0.000 1.058 222 I HN 0.232 nan 8.210 nan 0.000 0.410 223 E N 0.684 121.037 120.200 0.255 0.000 2.153 223 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 223 E C 1.652 178.411 176.600 0.266 0.000 0.988 223 E CA 1.174 57.766 56.400 0.320 0.000 0.811 223 E CB -0.067 29.893 29.700 0.433 0.000 0.746 223 E HN 0.433 nan 8.360 nan 0.000 0.466 224 D N 0.283 120.834 120.400 0.251 0.000 2.123 224 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 224 D C 1.603 177.927 176.300 0.040 0.000 0.992 224 D CA 0.768 54.867 54.000 0.164 0.000 0.833 224 D CB -0.307 40.603 40.800 0.183 0.000 0.954 224 D HN 0.135 nan 8.370 nan 0.000 0.455 225 F N 0.371 120.243 119.950 -0.129 0.000 2.102 225 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 225 F C 1.993 177.504 175.800 -0.481 0.000 1.105 225 F CA 1.344 59.141 58.000 -0.339 0.000 1.239 225 F CB -0.422 38.271 39.000 -0.511 0.000 0.991 225 F HN -0.152 nan 8.300 nan 0.000 0.474 226 F N 0.105 119.968 119.950 -0.146 0.000 2.234 226 F HA -0.186 4.341 4.527 -0.001 0.000 0.299 226 F C 2.287 177.990 175.800 -0.161 0.000 1.087 226 F CA 0.598 58.400 58.000 -0.330 0.000 1.340 226 F CB -0.578 38.057 39.000 -0.608 0.000 1.031 226 F HN -0.017 nan 8.300 nan 0.000 0.500 227 I N 0.443 121.046 120.570 0.056 0.000 2.179 227 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 227 I C 2.159 178.184 176.117 -0.154 0.000 1.088 227 I CA 1.661 62.909 61.300 -0.087 0.000 1.357 227 I CB -1.218 36.455 38.000 -0.545 0.000 1.051 227 I HN 0.246 nan 8.210 nan 0.000 0.409 228 E N 0.113 120.188 120.200 -0.208 0.000 2.152 228 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 228 E C 1.949 178.398 176.600 -0.253 0.000 0.983 228 E CA 1.748 58.030 56.400 -0.196 0.000 0.818 228 E CB -0.078 29.523 29.700 -0.165 0.000 0.758 228 E HN 0.583 nan 8.360 nan 0.000 0.467 229 T N -3.120 111.157 114.554 -0.463 0.000 3.067 229 T HA 0.179 4.528 4.350 -0.001 0.000 0.257 229 T C 1.649 176.187 174.700 -0.269 0.000 1.105 229 T CA 0.465 62.286 62.100 -0.464 0.000 1.104 229 T CB 0.428 68.625 68.868 -1.119 0.000 0.925 229 T HN 0.274 nan 8.240 nan 0.000 0.498 230 G N 1.201 109.878 108.800 -0.205 0.000 2.143 230 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.249 230 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.249 230 G C -0.071 174.818 174.900 -0.017 0.000 0.981 230 G CA 0.204 45.269 45.100 -0.059 0.000 0.665 230 G HN 0.623 nan 8.290 nan 0.000 0.528 231 L N -0.204 120.954 121.223 -0.110 0.000 2.439 231 L HA 0.444 4.784 4.340 -0.001 0.000 0.259 231 L C 0.717 177.752 176.870 0.275 0.000 1.129 231 L CA -0.860 53.987 54.840 0.013 0.000 0.803 231 L CB 0.801 42.733 42.059 -0.212 0.000 1.161 231 L HN 0.159 nan 8.230 nan 0.000 0.462 232 N N 0.414 119.237 118.700 0.205 0.000 2.473 232 N HA 0.193 4.932 4.740 -0.001 0.000 0.291 232 N C -0.810 174.277 175.510 -0.706 0.000 1.083 232 N CA -0.667 52.414 53.050 0.052 0.000 0.951 232 N CB 1.383 40.002 38.487 0.220 0.000 1.164 232 N HN 0.394 nan 8.380 nan 0.000 0.480 233 K N 3.407 122.661 120.400 -1.909 0.000 2.349 233 K HA 0.201 4.521 4.320 -0.001 0.000 0.289 233 K C -2.278 173.737 176.600 -0.976 0.000 1.064 233 K CA -1.514 53.467 56.287 -2.177 0.000 0.947 233 K CB 0.543 31.686 32.500 -2.262 0.000 1.007 233 K HN 0.323 nan 8.250 nan 0.000 0.478 234 P HA 0.070 nan 4.420 nan 0.000 0.275 234 P C -0.574 176.595 177.300 -0.218 0.000 1.228 234 P CA -0.250 62.683 63.100 -0.279 0.000 0.786 234 P CB 0.949 32.559 31.700 -0.151 0.000 0.927 235 D N 0.094 120.425 120.400 -0.115 0.000 2.219 235 D HA -0.040 4.600 4.640 -0.001 0.000 0.205 235 D C 0.157 176.425 176.300 -0.054 0.000 0.970 235 D CA 1.506 55.464 54.000 -0.069 0.000 0.851 235 D CB 0.006 40.789 40.800 -0.028 0.000 0.943 235 D HN 0.367 nan 8.370 nan 0.000 0.488 236 N N 0.358 119.028 118.700 -0.050 0.000 2.399 236 N HA 0.383 5.122 4.740 -0.001 0.000 0.280 236 N C -0.690 174.804 175.510 -0.026 0.000 1.008 236 N CA -0.311 52.722 53.050 -0.028 0.000 0.894 236 N CB 2.455 40.934 38.487 -0.013 0.000 1.273 236 N HN -0.044 nan 8.380 nan 0.000 0.486 237 I N 1.150 121.712 120.570 -0.013 0.000 2.499 237 I HA 0.159 4.328 4.170 -0.001 0.000 0.288 237 I C 0.116 176.244 176.117 0.019 0.000 1.048 237 I CA -0.554 60.747 61.300 0.003 0.000 1.062 237 I CB 2.109 40.114 38.000 0.008 0.000 1.238 237 I HN 0.186 nan 8.210 nan 0.000 0.426 238 T N 4.329 118.893 114.554 0.015 0.000 2.888 238 T HA 0.099 4.448 4.350 -0.001 0.000 0.301 238 T C 0.400 175.139 174.700 0.065 0.000 1.001 238 T CA -0.114 62.005 62.100 0.031 0.000 1.147 238 T CB 0.362 69.229 68.868 -0.001 0.000 0.931 238 T HN 0.523 nan 8.240 nan 0.000 0.541 239 S N 2.621 118.382 115.700 0.102 0.000 2.562 239 S HA 0.124 4.594 4.470 -0.001 0.000 0.281 239 S C -0.209 174.535 174.600 0.240 0.000 1.333 239 S CA -0.634 57.661 58.200 0.159 0.000 1.052 239 S CB 0.040 63.322 63.200 0.136 0.000 0.884 239 S HN 0.620 nan 8.310 nan 0.000 0.506 240 Y N 2.663 123.083 120.300 0.200 0.000 2.442 240 Y HA 0.235 4.785 4.550 -0.001 0.000 0.330 240 Y C -0.031 176.081 175.900 0.353 0.000 1.129 240 Y CA -0.262 58.020 58.100 0.303 0.000 1.365 240 Y CB 0.444 39.140 38.460 0.394 0.000 1.233 240 Y HN 0.534 nan 8.280 nan 0.000 0.529 241 D N 4.302 124.589 120.400 -0.188 0.000 2.421 241 D HA 0.103 4.742 4.640 -0.001 0.000 0.254 241 D C 0.612 176.520 176.300 -0.653 0.000 1.238 241 D CA -0.075 53.704 54.000 -0.368 0.000 0.919 241 D CB 1.733 42.414 40.800 -0.197 0.000 1.152 241 D HN 0.696 nan 8.370 nan 0.000 0.552 242 S N 2.338 117.623 115.700 -0.692 0.000 2.389 242 S HA -0.255 4.214 4.470 -0.001 0.000 0.231 242 S C 1.872 176.426 174.600 -0.077 0.000 1.052 242 S CA 2.444 60.487 58.200 -0.261 0.000 1.053 242 S CB -0.091 63.155 63.200 0.077 0.000 0.886 242 S HN 0.586 nan 8.310 nan 0.000 0.456 243 S N -0.250 115.344 115.700 -0.177 0.000 2.507 243 S HA 0.049 4.519 4.470 -0.001 0.000 0.235 243 S C 1.443 175.673 174.600 -0.617 0.000 0.988 243 S CA 0.827 58.889 58.200 -0.229 0.000 0.944 243 S CB -0.230 62.862 63.200 -0.179 0.000 0.762 243 S HN 0.666 nan 8.310 nan 0.000 0.526 244 K N -0.811 119.217 120.400 -0.621 0.000 2.435 244 K HA 0.224 4.543 4.320 -0.001 0.000 0.199 244 K C 0.662 176.931 176.600 -0.552 0.000 1.153 244 K CA 0.211 56.025 56.287 -0.787 0.000 0.974 244 K CB 0.317 32.247 32.500 -0.950 0.000 0.997 244 K HN 0.441 nan 8.250 nan 0.000 0.547 245 H N -0.845 118.206 119.070 -0.032 0.000 3.058 245 H HA 0.090 4.645 4.556 -0.001 0.000 0.266 245 H C -0.082 175.497 175.328 0.418 0.000 1.135 245 H CA -0.336 55.830 56.048 0.197 0.000 1.174 245 H CB 0.106 29.986 29.762 0.197 0.000 1.581 245 H HN 0.126 nan 8.280 nan 0.000 0.553 246 H N 1.437 120.729 119.070 0.369 0.000 3.167 246 H HA -0.162 4.394 4.556 -0.001 0.000 0.306 246 H C 1.008 176.388 175.328 0.087 0.000 0.965 246 H CA 0.537 56.755 56.048 0.283 0.000 1.408 246 H CB 0.498 30.392 29.762 0.219 0.000 1.406 246 H HN 0.233 nan 8.280 nan 0.000 0.576 247 Y N 5.746 125.697 120.300 -0.583 0.000 2.102 247 Y HA -0.313 4.237 4.550 -0.001 0.000 0.280 247 Y C 2.267 177.966 175.900 -0.335 0.000 1.178 247 Y CA 2.676 60.187 58.100 -0.982 0.000 1.146 247 Y CB 0.029 37.725 38.460 -1.275 0.000 0.968 247 Y HN 0.641 nan 8.280 nan 0.000 0.504 248 K N -0.930 119.375 120.400 -0.158 0.000 2.202 248 K HA -0.026 4.294 4.320 -0.001 0.000 0.201 248 K C 1.661 178.164 176.600 -0.162 0.000 1.051 248 K CA 0.864 57.005 56.287 -0.243 0.000 0.977 248 K CB 0.008 32.432 32.500 -0.126 0.000 0.792 248 K HN 0.221 nan 8.250 nan 0.000 0.469 249 N N 0.381 119.023 118.700 -0.095 0.000 2.331 249 N HA -0.089 4.651 4.740 -0.001 0.000 0.180 249 N C -0.086 174.981 175.510 -0.739 0.000 1.019 249 N CA 0.969 53.738 53.050 -0.469 0.000 0.881 249 N CB 0.166 38.270 38.487 -0.637 0.000 0.972 249 N HN 0.292 nan 8.380 nan 0.000 0.435 250 H N -0.881 118.213 119.070 0.040 0.000 2.712 250 H HA 0.318 4.873 4.556 -0.001 0.000 0.226 250 H C 0.506 175.889 175.328 0.091 0.000 1.422 250 H CA -0.310 55.767 56.048 0.048 0.000 1.270 250 H CB 0.435 30.232 29.762 0.059 0.000 1.891 250 H HN -0.040 nan 8.280 nan 0.000 0.518 251 S N 0.618 116.353 115.700 0.059 0.000 2.381 251 S HA -0.263 4.206 4.470 -0.001 0.000 0.230 251 S C 2.057 176.763 174.600 0.176 0.000 1.052 251 S CA 1.840 60.082 58.200 0.070 0.000 1.068 251 S CB 0.210 63.374 63.200 -0.059 0.000 0.918 251 S HN 0.605 nan 8.310 nan 0.000 0.448 252 E N 0.399 120.673 120.200 0.124 0.000 2.049 252 E HA -0.154 4.196 4.350 -0.001 0.000 0.198 252 E C 2.290 178.980 176.600 0.149 0.000 1.007 252 E CA 1.207 57.674 56.400 0.113 0.000 0.809 252 E CB -0.505 29.242 29.700 0.079 0.000 0.749 252 E HN 0.538 nan 8.360 nan 0.000 0.450 253 G N -0.005 108.911 108.800 0.193 0.000 2.432 253 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.219 253 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.219 253 G C 1.331 176.413 174.900 0.302 0.000 1.135 253 G CA 0.586 45.823 45.100 0.230 0.000 0.767 253 G HN 0.333 nan 8.290 nan 0.000 0.550 254 F N 1.724 121.774 119.950 0.167 0.000 2.102 254 F HA -0.038 4.489 4.527 -0.001 0.000 0.298 254 F C 2.600 178.425 175.800 0.041 0.000 1.105 254 F CA 1.795 59.859 58.000 0.106 0.000 1.239 254 F CB 0.059 39.111 39.000 0.086 0.000 0.991 254 F HN 0.074 nan 8.300 nan 0.000 0.474 255 E N 0.603 120.857 120.200 0.091 0.000 2.110 255 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 255 E C 2.401 178.943 176.600 -0.096 0.000 0.988 255 E CA 1.126 57.505 56.400 -0.034 0.000 0.804 255 E CB -0.872 28.876 29.700 0.081 0.000 0.745 255 E HN 0.507 nan 8.360 nan 0.000 0.458 256 A N 1.515 124.316 122.820 -0.031 0.000 1.930 256 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 256 A C 2.267 179.793 177.584 -0.097 0.000 1.175 256 A CA 0.820 52.837 52.037 -0.034 0.000 0.627 256 A CB -0.600 18.415 19.000 0.025 0.000 0.815 256 A HN 0.232 nan 8.150 nan 0.000 0.443 257 L N -0.178 120.948 121.223 -0.160 0.000 1.994 257 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 257 L C 2.499 179.202 176.870 -0.278 0.000 1.071 257 L CA 1.745 56.423 54.840 -0.270 0.000 0.745 257 L CB -0.407 41.378 42.059 -0.457 0.000 0.892 257 L HN 0.271 nan 8.230 nan 0.000 0.431 258 V N 0.414 120.088 119.914 -0.401 0.000 2.255 258 V HA -0.362 3.757 4.120 -0.001 0.000 0.247 258 V C 2.607 178.545 176.094 -0.260 0.000 1.051 258 V CA 2.302 64.365 62.300 -0.396 0.000 1.018 258 V CB -0.617 30.897 31.823 -0.515 0.000 0.641 258 V HN 0.491 nan 8.190 nan 0.000 0.445 259 K N -0.123 120.159 120.400 -0.195 0.000 2.063 259 K HA -0.276 4.043 4.320 -0.001 0.000 0.208 259 K C 2.267 178.810 176.600 -0.096 0.000 1.048 259 K CA 2.162 58.374 56.287 -0.125 0.000 0.928 259 K CB -0.208 32.243 32.500 -0.081 0.000 0.713 259 K HN 0.603 nan 8.250 nan 0.000 0.442 260 E N -0.515 119.631 120.200 -0.090 0.000 2.106 260 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 260 E C 1.427 177.998 176.600 -0.048 0.000 0.984 260 E CA 1.504 57.870 56.400 -0.057 0.000 0.806 260 E CB 0.111 29.781 29.700 -0.050 0.000 0.750 260 E HN 0.316 nan 8.360 nan 0.000 0.458 261 T N 0.581 115.091 114.554 -0.073 0.000 2.770 261 T HA -0.057 4.293 4.350 -0.001 0.000 0.263 261 T C 1.868 176.576 174.700 0.014 0.000 1.039 261 T CA 1.051 63.134 62.100 -0.027 0.000 1.142 261 T CB -0.148 68.691 68.868 -0.048 0.000 0.868 261 T HN 0.176 nan 8.240 nan 0.000 0.435 262 R N 1.072 121.522 120.500 -0.083 0.000 2.081 262 R HA -0.061 4.279 4.340 -0.001 0.000 0.235 262 R C 2.535 178.858 176.300 0.038 0.000 1.131 262 R CA 1.404 57.466 56.100 -0.062 0.000 0.960 262 R CB -0.210 29.959 30.300 -0.219 0.000 0.856 262 R HN 0.526 nan 8.270 nan 0.000 0.436 263 E N 0.356 120.558 120.200 0.002 0.000 2.110 263 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 263 E C 1.998 178.620 176.600 0.036 0.000 0.988 263 E CA 1.065 57.477 56.400 0.020 0.000 0.804 263 E CB -0.057 29.643 29.700 0.000 0.000 0.745 263 E HN 0.373 nan 8.360 nan 0.000 0.458 264 A N 0.795 123.635 122.820 0.034 0.000 1.930 264 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 264 A C 2.455 180.068 177.584 0.048 0.000 1.175 264 A CA 0.894 52.948 52.037 0.029 0.000 0.627 264 A CB -0.464 18.544 19.000 0.013 0.000 0.815 264 A HN 0.105 nan 8.150 nan 0.000 0.443 265 V N -0.299 119.684 119.914 0.116 0.000 2.343 265 V HA -0.221 3.898 4.120 -0.001 0.000 0.247 265 V C 2.730 178.899 176.094 0.125 0.000 1.051 265 V CA 2.463 64.861 62.300 0.163 0.000 1.036 265 V CB -1.203 30.849 31.823 0.382 0.000 0.654 265 V HN 0.589 nan 8.190 nan 0.000 0.451 266 T N 0.535 115.163 114.554 0.124 0.000 2.759 266 T HA -0.152 4.198 4.350 -0.001 0.000 0.269 266 T C 1.620 176.360 174.700 0.066 0.000 1.042 266 T CA 1.577 63.736 62.100 0.097 0.000 1.140 266 T CB -0.337 68.581 68.868 0.083 0.000 0.864 266 T HN 0.449 nan 8.240 nan 0.000 0.455 267 N N 1.214 119.944 118.700 0.050 0.000 2.467 267 N HA 0.214 4.954 4.740 -0.001 0.000 0.184 267 N C 0.469 175.997 175.510 0.031 0.000 1.106 267 N CA -0.011 53.060 53.050 0.036 0.000 0.892 267 N CB -0.119 38.383 38.487 0.025 0.000 0.969 267 N HN 0.395 nan 8.380 nan 0.000 0.454 268 A N 1.408 124.244 122.820 0.027 0.000 2.371 268 A HA 0.342 4.662 4.320 -0.001 0.000 0.257 268 A C 0.637 178.260 177.584 0.065 0.000 1.089 268 A CA -0.523 51.524 52.037 0.016 0.000 0.794 268 A CB 0.186 19.151 19.000 -0.059 0.000 1.029 268 A HN 0.402 nan 8.150 nan 0.000 0.488 269 N N -0.188 118.566 118.700 0.091 0.000 2.604 269 N HA 0.390 5.130 4.740 -0.001 0.000 0.297 269 N C -0.256 175.382 175.510 0.213 0.000 1.266 269 N CA -0.153 52.965 53.050 0.113 0.000 0.961 269 N CB 0.395 38.924 38.487 0.071 0.000 1.166 269 N HN 0.490 nan 8.380 nan 0.000 0.601 270 D N -2.047 118.432 120.400 0.132 0.000 2.342 270 D HA 0.129 4.769 4.640 -0.001 0.000 0.221 270 D C 0.335 176.536 176.300 -0.165 0.000 1.101 270 D CA -0.133 53.890 54.000 0.039 0.000 0.837 270 D CB -0.368 40.399 40.800 -0.054 0.000 0.938 270 D HN 0.354 nan 8.370 nan 0.000 0.508 271 S N 0.624 116.324 115.700 -0.000 0.000 2.402 271 S HA -0.138 4.331 4.470 -0.001 0.000 0.233 271 S C 1.513 176.072 174.600 -0.070 0.000 1.030 271 S CA 1.248 59.427 58.200 -0.035 0.000 1.003 271 S CB -0.604 62.617 63.200 0.034 0.000 0.813 271 S HN 0.688 nan 8.310 nan 0.000 0.477 272 W N 2.331 123.604 121.300 -0.045 0.000 2.341 272 W HA -0.090 4.570 4.660 -0.001 0.000 0.283 272 W C 1.059 177.569 176.519 -0.014 0.000 1.215 272 W CA 0.859 58.176 57.345 -0.045 0.000 1.211 272 W CB -0.873 28.529 29.460 -0.098 0.000 1.131 272 W HN 0.285 nan 8.180 nan 0.000 0.552 273 K N 0.781 120.549 120.400 -1.054 0.000 2.209 273 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 273 K C 2.238 178.642 176.600 -0.327 0.000 1.048 273 K CA 2.288 58.040 56.287 -0.891 0.000 0.940 273 K CB -0.459 31.491 32.500 -0.917 0.000 0.729 273 K HN 0.265 nan 8.250 nan 0.000 0.451 274 T N -1.175 113.250 114.554 -0.216 0.000 3.085 274 T HA 0.019 4.368 4.350 -0.001 0.000 0.263 274 T C 1.119 175.797 174.700 -0.036 0.000 1.127 274 T CA 0.488 62.528 62.100 -0.101 0.000 1.103 274 T CB 0.050 68.873 68.868 -0.077 0.000 0.921 274 T HN 0.113 nan 8.240 nan 0.000 0.510 275 K N 2.167 122.565 120.400 -0.003 0.000 2.564 275 K HA 0.188 4.508 4.320 -0.001 0.000 0.205 275 K C 0.324 176.986 176.600 0.102 0.000 1.053 275 K CA -0.257 56.061 56.287 0.050 0.000 1.072 275 K CB 0.854 33.395 32.500 0.068 0.000 0.822 275 K HN 0.489 nan 8.250 nan 0.000 0.497 276 T N -2.460 112.169 114.554 0.126 0.000 2.898 276 T HA 0.092 4.441 4.350 -0.001 0.000 0.301 276 T C 1.605 176.382 174.700 0.127 0.000 1.049 276 T CA -0.721 61.509 62.100 0.216 0.000 1.095 276 T CB 1.478 70.578 68.868 0.388 0.000 0.976 276 T HN -0.174 nan 8.240 nan 0.000 0.539 277 V N 1.452 121.445 119.914 0.131 0.000 2.295 277 V HA -0.030 4.090 4.120 -0.001 0.000 0.246 277 V C 1.564 177.647 176.094 -0.019 0.000 1.049 277 V CA 1.551 63.885 62.300 0.057 0.000 1.024 277 V CB -0.691 31.172 31.823 0.066 0.000 0.648 277 V HN 0.829 nan 8.190 nan 0.000 0.447 278 K N 0.100 120.446 120.400 -0.091 0.000 2.090 278 K HA 0.325 4.645 4.320 -0.001 0.000 0.250 278 K C -0.020 176.325 176.600 -0.425 0.000 1.004 278 K CA -0.521 55.575 56.287 -0.319 0.000 0.919 278 K CB 0.800 32.968 32.500 -0.554 0.000 1.045 278 K HN 0.055 nan 8.250 nan 0.000 0.471 279 K N 2.228 122.393 120.400 -0.391 0.000 2.253 279 K HA 0.159 4.479 4.320 -0.001 0.000 0.277 279 K C -1.424 174.964 176.600 -0.353 0.000 1.053 279 K CA -0.289 55.845 56.287 -0.256 0.000 0.892 279 K CB 0.402 32.820 32.500 -0.137 0.000 1.102 279 K HN 0.412 nan 8.250 nan 0.000 0.469 280 Y N 2.788 123.083 120.300 -0.009 0.000 2.342 280 Y HA 0.415 4.964 4.550 -0.001 0.000 0.338 280 Y C 0.829 176.718 175.900 -0.019 0.000 0.965 280 Y CA 0.309 58.404 58.100 -0.007 0.000 1.159 280 Y CB 1.902 40.359 38.460 -0.004 0.000 1.157 280 Y HN 0.957 nan 8.280 nan 0.000 0.486 281 G N 0.000 108.871 108.800 0.118 0.000 5.446 281 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.137 45.100 0.061 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925