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 3grn_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLEKPYIISV YALIRNEKGE FLLLRRSENS RTNAGKWDLP GGKVNPDESL DATA SEQUENCE KEGVAREVWE ETGITMVPGD IAGQVNFELT EKKVIAIVFD GGYVVADVKL DATA SEQUENCE SYEHIEYSWV SLEKILGMET LPAYFRDFFE RFDRENKK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.014 0.000 1.055 2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 L N 2.073 123.309 121.223 0.021 0.000 2.416 3 L HA 0.322 4.662 4.340 -0.001 0.000 0.272 3 L C 1.637 178.502 176.870 -0.009 0.000 1.161 3 L CA -0.277 54.574 54.840 0.019 0.000 0.845 3 L CB 0.281 42.368 42.059 0.047 0.000 1.119 3 L HN 0.895 nan 8.230 nan 0.000 0.464 4 E N 1.626 121.813 120.200 -0.021 0.000 2.150 4 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 4 E C 0.291 176.858 176.600 -0.054 0.000 0.985 4 E CA 1.086 57.467 56.400 -0.032 0.000 0.814 4 E CB 0.215 29.896 29.700 -0.030 0.000 0.752 4 E HN 0.342 nan 8.360 nan 0.000 0.466 5 K N 1.064 121.410 120.400 -0.090 0.000 2.507 5 K HA 0.239 4.559 4.320 -0.001 0.000 0.251 5 K C -2.762 173.725 176.600 -0.187 0.000 0.943 5 K CA -2.367 53.839 56.287 -0.135 0.000 0.794 5 K CB 1.648 34.045 32.500 -0.171 0.000 1.188 5 K HN -0.206 nan 8.250 nan 0.000 0.428 6 P HA 0.085 nan 4.420 nan 0.000 0.274 6 P C -1.106 176.081 177.300 -0.189 0.000 1.231 6 P CA -0.117 62.927 63.100 -0.093 0.000 0.790 6 P CB 0.493 32.168 31.700 -0.041 0.000 0.951 7 Y N 0.922 121.188 120.300 -0.058 0.000 2.352 7 Y HA 0.456 5.005 4.550 -0.001 0.000 0.326 7 Y C 1.034 176.888 175.900 -0.076 0.000 1.166 7 Y CA -0.338 57.715 58.100 -0.079 0.000 1.182 7 Y CB 1.096 39.513 38.460 -0.072 0.000 1.216 7 Y HN 0.256 nan 8.280 nan 0.000 0.474 8 I N 0.444 121.050 120.570 0.059 0.000 2.934 8 I HA 0.605 4.775 4.170 -0.001 0.000 0.306 8 I C -1.431 174.682 176.117 -0.006 0.000 1.110 8 I CA -1.147 60.160 61.300 0.011 0.000 1.019 8 I CB 2.051 40.035 38.000 -0.027 0.000 1.227 8 I HN 0.245 nan 8.210 nan 0.000 0.434 9 I N 3.029 123.593 120.570 -0.010 0.000 2.359 9 I HA 0.486 4.656 4.170 -0.001 0.000 0.294 9 I C 0.043 176.142 176.117 -0.029 0.000 0.987 9 I CA -0.031 61.260 61.300 -0.016 0.000 1.225 9 I CB 1.177 39.176 38.000 -0.002 0.000 1.366 9 I HN 0.706 nan 8.210 nan 0.000 0.466 10 S N 4.691 120.370 115.700 -0.036 0.000 2.634 10 S HA 0.824 5.294 4.470 -0.001 0.000 0.296 10 S C -0.471 174.071 174.600 -0.097 0.000 1.104 10 S CA -0.662 57.484 58.200 -0.089 0.000 0.920 10 S CB 2.899 66.050 63.200 -0.081 0.000 1.111 10 S HN 0.454 nan 8.310 nan 0.000 0.493 11 V N 0.169 119.936 119.914 -0.246 0.000 2.789 11 V HA 0.770 4.889 4.120 -0.001 0.000 0.311 11 V C -1.945 173.887 176.094 -0.438 0.000 1.073 11 V CA -0.722 61.502 62.300 -0.126 0.000 0.921 11 V CB 0.912 32.771 31.823 0.059 0.000 1.009 11 V HN 0.833 nan 8.190 nan 0.000 0.426 12 Y N 1.680 122.067 120.300 0.145 0.000 2.570 12 Y HA 0.891 5.440 4.550 -0.001 0.000 0.345 12 Y C 0.380 176.320 175.900 0.068 0.000 1.014 12 Y CA -0.449 57.690 58.100 0.065 0.000 1.063 12 Y CB 2.475 40.934 38.460 -0.001 0.000 1.272 12 Y HN 1.066 nan 8.280 nan 0.000 0.477 13 A N 2.448 125.374 122.820 0.177 0.000 2.342 13 A HA 0.746 5.065 4.320 -0.001 0.000 0.323 13 A C -1.444 176.185 177.584 0.074 0.000 1.125 13 A CA -0.752 51.362 52.037 0.129 0.000 0.785 13 A CB 0.615 19.673 19.000 0.097 0.000 1.221 13 A HN 0.769 nan 8.150 nan 0.000 0.463 14 L N 3.520 124.793 121.223 0.082 0.000 2.259 14 L HA 0.420 4.760 4.340 -0.001 0.000 0.288 14 L C -0.793 176.196 176.870 0.198 0.000 1.051 14 L CA 0.118 55.049 54.840 0.151 0.000 0.824 14 L CB 0.321 42.438 42.059 0.097 0.000 1.206 14 L HN 0.558 nan 8.230 nan 0.000 0.429 15 I N 3.938 124.636 120.570 0.212 0.000 2.389 15 I HA 0.429 4.599 4.170 -0.001 0.000 0.288 15 I C -0.042 176.203 176.117 0.213 0.000 0.999 15 I CA -0.530 60.868 61.300 0.163 0.000 1.129 15 I CB 1.815 39.900 38.000 0.141 0.000 1.288 15 I HN 0.569 nan 8.210 nan 0.000 0.444 16 R N 3.866 124.371 120.500 0.008 0.000 2.732 16 R HA 0.434 4.773 4.340 -0.001 0.000 0.278 16 R C -0.452 175.805 176.300 -0.071 0.000 0.976 16 R CA -0.844 55.170 56.100 -0.144 0.000 0.963 16 R CB 1.577 31.421 30.300 -0.760 0.000 1.150 16 R HN 0.650 nan 8.270 nan 0.000 0.478 17 N N 0.132 118.690 118.700 -0.237 0.000 2.495 17 N HA 0.030 4.770 4.740 -0.001 0.000 0.294 17 N C 0.197 175.634 175.510 -0.123 0.000 1.276 17 N CA -0.467 52.289 53.050 -0.490 0.000 0.973 17 N CB 0.231 38.067 38.487 -1.086 0.000 1.143 17 N HN 0.436 nan 8.380 nan 0.000 0.589 18 E N -0.403 119.700 120.200 -0.161 0.000 2.219 18 E HA -0.150 4.200 4.350 -0.001 0.000 0.198 18 E C 0.882 177.462 176.600 -0.033 0.000 0.998 18 E CA 1.534 57.896 56.400 -0.063 0.000 0.818 18 E CB -0.204 29.432 29.700 -0.106 0.000 0.741 18 E HN 0.586 nan 8.360 nan 0.000 0.477 19 K N -0.934 119.426 120.400 -0.066 0.000 2.426 19 K HA 0.146 4.466 4.320 -0.001 0.000 0.193 19 K C 0.956 177.563 176.600 0.012 0.000 1.028 19 K CA 0.466 56.732 56.287 -0.035 0.000 1.047 19 K CB 0.548 33.012 32.500 -0.059 0.000 0.821 19 K HN 0.245 nan 8.250 nan 0.000 0.513 20 G N 1.883 110.713 108.800 0.049 0.000 2.143 20 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.249 20 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.249 20 G C -0.446 174.298 174.900 -0.261 0.000 0.981 20 G CA -0.026 45.069 45.100 -0.008 0.000 0.665 20 G HN 0.377 nan 8.290 nan 0.000 0.528 21 E N -0.591 119.524 120.200 -0.141 0.000 2.343 21 E HA 0.535 4.884 4.350 -0.001 0.000 0.269 21 E C -0.144 176.451 176.600 -0.009 0.000 1.047 21 E CA -0.531 55.841 56.400 -0.047 0.000 0.874 21 E CB 0.571 30.342 29.700 0.119 0.000 1.033 21 E HN 0.227 nan 8.360 nan 0.000 0.409 22 F N 1.535 121.590 119.950 0.175 0.000 2.385 22 F HA 0.179 4.705 4.527 -0.001 0.000 0.336 22 F C 0.227 176.058 175.800 0.050 0.000 1.100 22 F CA -0.968 57.119 58.000 0.145 0.000 1.116 22 F CB 0.525 39.565 39.000 0.066 0.000 1.166 22 F HN 0.270 nan 8.300 nan 0.000 0.511 23 L N 5.057 126.322 121.223 0.070 0.000 2.369 23 L HA 0.353 4.693 4.340 -0.001 0.000 0.279 23 L C -0.909 175.839 176.870 -0.203 0.000 1.108 23 L CA 0.225 54.801 54.840 -0.440 0.000 0.852 23 L CB -0.414 41.200 42.059 -0.741 0.000 1.169 23 L HN 0.421 nan 8.230 nan 0.000 0.452 24 L N 6.043 127.165 121.223 -0.168 0.000 2.330 24 L HA 0.604 4.944 4.340 -0.001 0.000 0.271 24 L C -0.739 176.210 176.870 0.132 0.000 1.013 24 L CA -0.859 53.971 54.840 -0.017 0.000 0.816 24 L CB 1.772 43.830 42.059 -0.001 0.000 1.287 24 L HN 0.484 nan 8.230 nan 0.000 0.435 25 L N 1.786 123.073 121.223 0.107 0.000 2.381 25 L HA 0.585 4.925 4.340 -0.001 0.000 0.268 25 L C -0.460 176.335 176.870 -0.125 0.000 0.997 25 L CA -0.613 54.176 54.840 -0.084 0.000 0.818 25 L CB 2.466 44.157 42.059 -0.614 0.000 1.310 25 L HN 0.554 nan 8.230 nan 0.000 0.416 26 R N 2.171 122.376 120.500 -0.491 0.000 2.265 26 R HA 0.436 4.776 4.340 -0.001 0.000 0.319 26 R C -0.451 175.722 176.300 -0.211 0.000 1.006 26 R CA -0.574 55.068 56.100 -0.763 0.000 0.880 26 R CB 0.961 30.368 30.300 -1.489 0.000 1.077 26 R HN 0.574 nan 8.270 nan 0.000 0.454 27 R N 1.636 122.061 120.500 -0.125 0.000 2.594 27 R HA 0.082 4.421 4.340 -0.001 0.000 0.272 27 R C 0.254 176.450 176.300 -0.173 0.000 1.074 27 R CA -0.068 55.956 56.100 -0.126 0.000 1.105 27 R CB 0.849 31.094 30.300 -0.092 0.000 1.008 27 R HN 0.758 nan 8.270 nan 0.000 0.472 28 S N 1.104 116.689 115.700 -0.192 0.000 2.593 28 S HA 0.023 4.493 4.470 -0.001 0.000 0.269 28 S C 0.814 175.363 174.600 -0.085 0.000 1.334 28 S CA -0.685 57.443 58.200 -0.120 0.000 1.015 28 S CB 1.066 64.211 63.200 -0.092 0.000 0.912 28 S HN 0.562 nan 8.310 nan 0.000 0.541 29 E N 1.641 121.805 120.200 -0.059 0.000 2.274 29 E HA -0.091 4.258 4.350 -0.001 0.000 0.194 29 E C 0.913 177.499 176.600 -0.024 0.000 0.996 29 E CA 0.963 57.338 56.400 -0.042 0.000 0.840 29 E CB -0.586 29.094 29.700 -0.035 0.000 0.772 29 E HN 0.831 nan 8.360 nan 0.000 0.491 30 N N 0.378 119.068 118.700 -0.016 0.000 2.383 30 N HA 0.006 4.745 4.740 -0.001 0.000 0.192 30 N C -0.193 175.321 175.510 0.006 0.000 1.141 30 N CA -0.102 52.947 53.050 -0.000 0.000 0.851 30 N CB 0.433 38.928 38.487 0.012 0.000 0.976 30 N HN -0.153 nan 8.380 nan 0.000 0.465 31 S N 0.810 116.503 115.700 -0.010 0.000 2.549 31 S HA 0.048 4.517 4.470 -0.001 0.000 0.279 31 S C 1.313 175.917 174.600 0.006 0.000 1.321 31 S CA -0.565 57.631 58.200 -0.007 0.000 1.054 31 S CB 1.744 64.921 63.200 -0.038 0.000 0.899 31 S HN 0.347 nan 8.310 nan 0.000 0.497 32 R N 1.915 122.425 120.500 0.017 0.000 2.096 32 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 32 R C 0.753 177.068 176.300 0.026 0.000 1.127 32 R CA 1.534 57.647 56.100 0.020 0.000 0.968 32 R CB -0.281 30.032 30.300 0.023 0.000 0.861 32 R HN 0.762 nan 8.270 nan 0.000 0.440 33 T N -1.713 112.863 114.554 0.038 0.000 2.856 33 T HA 0.256 4.606 4.350 -0.001 0.000 0.283 33 T C -0.151 174.583 174.700 0.058 0.000 1.008 33 T CA -0.806 61.329 62.100 0.058 0.000 0.997 33 T CB 1.518 70.441 68.868 0.090 0.000 0.992 33 T HN 0.282 nan 8.240 nan 0.000 0.454 34 N N 0.443 119.179 118.700 0.060 0.000 2.716 34 N HA -0.163 4.577 4.740 -0.001 0.000 0.250 34 N C 0.267 175.787 175.510 0.017 0.000 1.033 34 N CA 0.852 53.933 53.050 0.051 0.000 0.727 34 N CB -1.339 37.200 38.487 0.086 0.000 0.950 34 N HN 1.181 nan 8.380 nan 0.000 0.541 35 A N -0.388 122.434 122.820 0.002 0.000 2.546 35 A HA 0.449 4.769 4.320 -0.001 0.000 0.243 35 A C 1.666 179.224 177.584 -0.042 0.000 1.063 35 A CA 1.057 53.080 52.037 -0.024 0.000 0.757 35 A CB -0.078 18.912 19.000 -0.018 0.000 0.991 35 A HN 1.216 nan 8.150 nan 0.000 0.503 36 G N 1.832 110.585 108.800 -0.079 0.000 2.205 36 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.261 36 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.261 36 G C 0.344 175.151 174.900 -0.156 0.000 0.980 36 G CA 0.832 45.864 45.100 -0.114 0.000 0.632 36 G HN 0.840 nan 8.290 nan 0.000 0.533 37 K N -0.608 119.729 120.400 -0.105 0.000 2.087 37 K HA 0.431 4.751 4.320 -0.001 0.000 0.255 37 K C -0.025 176.500 176.600 -0.124 0.000 0.988 37 K CA -0.854 55.391 56.287 -0.070 0.000 0.915 37 K CB 0.880 33.391 32.500 0.018 0.000 1.043 37 K HN 0.173 nan 8.250 nan 0.000 0.457 38 W N 2.314 123.615 121.300 0.003 0.000 2.158 38 W HA 0.010 4.670 4.660 -0.001 0.000 0.339 38 W C 0.576 177.099 176.519 0.005 0.000 1.294 38 W CA 0.618 57.954 57.345 -0.014 0.000 1.231 38 W CB 0.395 29.820 29.460 -0.060 0.000 1.143 38 W HN 0.628 nan 8.180 nan 0.000 0.571 39 D N 0.217 120.735 120.400 0.197 0.000 2.665 39 D HA 0.401 5.041 4.640 -0.001 0.000 0.287 39 D C -1.492 174.704 176.300 -0.174 0.000 1.266 39 D CA -0.795 53.228 54.000 0.038 0.000 0.830 39 D CB 0.673 41.625 40.800 0.253 0.000 1.356 39 D HN 0.228 nan 8.370 nan 0.000 0.437 40 L N -0.489 120.478 121.223 -0.427 0.000 2.399 40 L HA 0.463 4.803 4.340 -0.001 0.000 0.265 40 L C -2.132 174.762 176.870 0.040 0.000 1.089 40 L CA -1.965 52.712 54.840 -0.271 0.000 0.802 40 L CB 1.325 43.114 42.059 -0.450 0.000 1.180 40 L HN 0.171 nan 8.230 nan 0.000 0.454 41 P HA 0.227 nan 4.420 nan 0.000 0.268 41 P C -0.134 177.258 177.300 0.153 0.000 1.204 41 P CA 0.275 63.386 63.100 0.019 0.000 0.768 41 P CB 0.764 32.433 31.700 -0.052 0.000 0.842 42 G N 0.684 109.538 108.800 0.090 0.000 2.350 42 G HA2 0.509 4.468 3.960 -0.001 0.000 0.282 42 G HA3 0.509 4.468 3.960 -0.001 0.000 0.282 42 G C -0.820 173.974 174.900 -0.177 0.000 1.314 42 G CA 0.099 45.125 45.100 -0.123 0.000 0.915 42 G HN 0.817 nan 8.290 nan 0.000 0.499 43 G N -1.145 107.421 108.800 -0.389 0.000 2.344 43 G HA2 0.535 4.494 3.960 -0.001 0.000 0.282 43 G HA3 0.535 4.494 3.960 -0.001 0.000 0.282 43 G C -1.058 173.736 174.900 -0.176 0.000 1.281 43 G CA 0.033 45.015 45.100 -0.196 0.000 0.877 43 G HN 0.762 nan 8.290 nan 0.000 0.494 44 K N 0.156 120.514 120.400 -0.069 0.000 2.401 44 K HA 0.466 4.785 4.320 -0.001 0.000 0.278 44 K C 0.200 176.774 176.600 -0.044 0.000 1.018 44 K CA -0.293 55.965 56.287 -0.047 0.000 0.981 44 K CB 0.804 33.296 32.500 -0.014 0.000 0.933 44 K HN 0.290 nan 8.250 nan 0.000 0.477 45 V N 4.674 124.566 119.914 -0.037 0.000 2.583 45 V HA 0.028 4.147 4.120 -0.001 0.000 0.287 45 V C 0.412 176.498 176.094 -0.013 0.000 1.051 45 V CA -0.615 61.670 62.300 -0.025 0.000 1.010 45 V CB 1.091 32.906 31.823 -0.013 0.000 0.988 45 V HN 0.794 nan 8.190 nan 0.000 0.478 46 N N 4.475 123.169 118.700 -0.010 0.000 2.445 46 N HA 0.334 5.074 4.740 -0.001 0.000 0.264 46 N C -2.501 173.007 175.510 -0.003 0.000 1.227 46 N CA -1.536 51.512 53.050 -0.004 0.000 0.963 46 N CB 0.365 38.851 38.487 -0.001 0.000 1.188 46 N HN 0.384 nan 8.380 nan 0.000 0.491 47 P HA 0.036 nan 4.420 nan 0.000 0.262 47 P C -0.391 176.908 177.300 -0.002 0.000 1.182 47 P CA 0.590 63.690 63.100 -0.001 0.000 0.761 47 P CB 0.281 31.982 31.700 0.001 0.000 0.795 48 D N -0.896 119.503 120.400 -0.002 0.000 3.077 48 D HA -0.180 4.460 4.640 -0.001 0.000 0.212 48 D C 0.169 176.465 176.300 -0.005 0.000 1.125 48 D CA 1.054 55.052 54.000 -0.003 0.000 0.970 48 D CB -0.990 39.808 40.800 -0.003 0.000 1.110 48 D HN 0.568 nan 8.370 nan 0.000 0.419 49 E N 1.156 121.352 120.200 -0.007 0.000 2.231 49 E HA 0.384 4.734 4.350 -0.001 0.000 0.277 49 E C 0.224 176.817 176.600 -0.010 0.000 0.999 49 E CA -0.458 55.935 56.400 -0.012 0.000 0.827 49 E CB 1.111 30.803 29.700 -0.015 0.000 1.101 49 E HN 0.139 nan 8.360 nan 0.000 0.393 50 S N 3.717 119.407 115.700 -0.016 0.000 2.593 50 S HA 0.102 4.571 4.470 -0.001 0.000 0.269 50 S C 1.375 175.961 174.600 -0.023 0.000 1.334 50 S CA -0.616 57.577 58.200 -0.011 0.000 1.015 50 S CB 0.706 63.897 63.200 -0.015 0.000 0.912 50 S HN 0.670 nan 8.310 nan 0.000 0.541 51 L N 1.141 122.369 121.223 0.009 0.000 2.046 51 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 51 L C 2.738 179.481 176.870 -0.212 0.000 1.077 51 L CA 1.460 56.309 54.840 0.015 0.000 0.747 51 L CB -0.602 41.602 42.059 0.243 0.000 0.896 51 L HN 0.771 nan 8.230 nan 0.000 0.432 52 K N 0.018 120.255 120.400 -0.272 0.000 2.148 52 K HA -0.165 4.155 4.320 -0.001 0.000 0.204 52 K C 1.991 178.432 176.600 -0.265 0.000 1.050 52 K CA 1.171 57.193 56.287 -0.442 0.000 0.942 52 K CB -0.001 32.332 32.500 -0.278 0.000 0.724 52 K HN 0.363 nan 8.250 nan 0.000 0.446 53 E N -0.158 119.951 120.200 -0.151 0.000 2.072 53 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 53 E C 2.114 178.656 176.600 -0.097 0.000 0.985 53 E CA 1.033 57.373 56.400 -0.100 0.000 0.801 53 E CB -0.136 29.526 29.700 -0.063 0.000 0.750 53 E HN 0.410 nan 8.360 nan 0.000 0.452 54 G N 0.762 109.501 108.800 -0.100 0.000 2.446 54 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 54 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 54 G C 1.699 176.538 174.900 -0.100 0.000 1.168 54 G CA 0.842 45.894 45.100 -0.081 0.000 0.771 54 G HN 0.253 nan 8.290 nan 0.000 0.551 55 V N 1.077 120.884 119.914 -0.178 0.000 2.453 55 V HA 0.089 4.209 4.120 -0.001 0.000 0.247 55 V C 3.162 179.196 176.094 -0.099 0.000 1.048 55 V CA 2.222 64.425 62.300 -0.162 0.000 1.049 55 V CB -0.456 31.207 31.823 -0.266 0.000 0.672 55 V HN 0.440 nan 8.190 nan 0.000 0.457 56 A N 0.181 122.936 122.820 -0.109 0.000 1.902 56 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 56 A C 2.392 180.000 177.584 0.041 0.000 1.181 56 A CA 2.012 54.031 52.037 -0.031 0.000 0.623 56 A CB -0.678 18.292 19.000 -0.049 0.000 0.818 56 A HN 0.584 nan 8.150 nan 0.000 0.443 57 R N -0.378 120.134 120.500 0.020 0.000 2.073 57 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 57 R C 1.956 178.316 176.300 0.100 0.000 1.134 57 R CA 1.697 57.839 56.100 0.071 0.000 0.952 57 R CB -0.272 30.044 30.300 0.028 0.000 0.850 57 R HN 0.501 nan 8.270 nan 0.000 0.433 58 E N 0.169 120.390 120.200 0.035 0.000 2.077 58 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 58 E C 2.115 178.730 176.600 0.024 0.000 0.989 58 E CA 1.290 57.701 56.400 0.019 0.000 0.800 58 E CB -0.170 29.513 29.700 -0.029 0.000 0.746 58 E HN 0.226 nan 8.360 nan 0.000 0.452 59 V N 0.239 120.172 119.914 0.031 0.000 2.295 59 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 59 V C 2.016 178.130 176.094 0.033 0.000 1.049 59 V CA 1.807 64.120 62.300 0.020 0.000 1.024 59 V CB -0.575 31.268 31.823 0.034 0.000 0.648 59 V HN 0.352 nan 8.190 nan 0.000 0.447 60 W N 1.153 122.435 121.300 -0.030 0.000 2.335 60 W HA -0.174 4.485 4.660 -0.001 0.000 0.311 60 W C 2.490 178.999 176.519 -0.016 0.000 1.213 60 W CA 2.059 59.392 57.345 -0.021 0.000 1.274 60 W CB -0.110 29.341 29.460 -0.016 0.000 1.148 60 W HN 0.280 nan 8.180 nan 0.000 0.498 61 E N -0.555 119.677 120.200 0.054 0.000 2.204 61 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 61 E C 1.807 178.288 176.600 -0.199 0.000 0.989 61 E CA 1.396 57.748 56.400 -0.079 0.000 0.824 61 E CB -0.184 29.566 29.700 0.083 0.000 0.756 61 E HN 0.503 nan 8.360 nan 0.000 0.477 62 E N -0.469 119.641 120.200 -0.151 0.000 2.250 62 E HA -0.047 4.303 4.350 -0.001 0.000 0.192 62 E C 1.693 178.170 176.600 -0.205 0.000 0.986 62 E CA 1.370 57.694 56.400 -0.127 0.000 0.849 62 E CB 0.459 30.127 29.700 -0.053 0.000 0.797 62 E HN 0.228 nan 8.360 nan 0.000 0.482 63 T N -4.884 109.505 114.554 -0.275 0.000 3.009 63 T HA 0.306 4.655 4.350 -0.001 0.000 0.267 63 T C 1.480 175.976 174.700 -0.340 0.000 0.942 63 T CA 0.433 62.359 62.100 -0.290 0.000 0.883 63 T CB 1.026 69.746 68.868 -0.246 0.000 1.192 63 T HN 0.195 nan 8.240 nan 0.000 0.524 64 G N 1.876 110.343 108.800 -0.554 0.000 2.179 64 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.260 64 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.260 64 G C 0.023 174.790 174.900 -0.222 0.000 0.977 64 G CA 0.147 44.858 45.100 -0.648 0.000 0.641 64 G HN 0.695 nan 8.290 nan 0.000 0.533 65 I N 2.225 122.746 120.570 -0.082 0.000 2.416 65 I HA 0.277 4.446 4.170 -0.001 0.000 0.288 65 I C 0.487 176.779 176.117 0.291 0.000 1.051 65 I CA 0.036 61.401 61.300 0.108 0.000 1.375 65 I CB 1.185 39.222 38.000 0.061 0.000 1.407 65 I HN -0.011 nan 8.210 nan 0.000 0.516 66 T N 8.296 123.024 114.554 0.289 0.000 2.728 66 T HA 0.502 4.851 4.350 -0.001 0.000 0.296 66 T C -0.169 174.604 174.700 0.122 0.000 0.940 66 T CA -0.497 61.733 62.100 0.217 0.000 1.013 66 T CB 0.405 69.349 68.868 0.127 0.000 0.912 66 T HN 0.537 nan 8.240 nan 0.000 0.484 67 M N 2.646 122.304 119.600 0.097 0.000 2.465 67 M HA 0.777 5.256 4.480 -0.001 0.000 0.316 67 M C -1.028 175.291 176.300 0.032 0.000 1.121 67 M CA -1.114 54.226 55.300 0.067 0.000 0.934 67 M CB 2.026 34.667 32.600 0.070 0.000 1.692 67 M HN 0.264 nan 8.290 nan 0.000 0.444 68 V N 4.467 124.399 119.914 0.030 0.000 2.350 68 V HA 0.600 4.719 4.120 -0.001 0.000 0.276 68 V C -2.342 173.764 176.094 0.020 0.000 1.028 68 V CA -1.703 60.603 62.300 0.011 0.000 0.860 68 V CB 0.928 32.760 31.823 0.014 0.000 0.990 68 V HN 0.890 nan 8.190 nan 0.000 0.453 69 P HA 0.309 nan 4.420 nan 0.000 0.268 69 P C 0.375 177.729 177.300 0.090 0.000 1.204 69 P CA 0.296 63.395 63.100 -0.003 0.000 0.768 69 P CB 0.924 32.486 31.700 -0.231 0.000 0.842 70 G N 1.891 110.793 108.800 0.170 0.000 2.829 70 G HA2 0.137 4.097 3.960 -0.001 0.000 0.173 70 G HA3 0.137 4.097 3.960 -0.001 0.000 0.173 70 G C -0.365 174.690 174.900 0.259 0.000 1.476 70 G CA -0.374 44.837 45.100 0.184 0.000 1.072 70 G HN 0.380 nan 8.290 nan 0.000 0.577 71 D N -0.223 120.306 120.400 0.216 0.000 2.360 71 D HA 0.191 4.830 4.640 -0.001 0.000 0.242 71 D C 0.444 176.845 176.300 0.169 0.000 1.184 71 D CA 0.095 54.209 54.000 0.190 0.000 0.930 71 D CB 1.275 42.160 40.800 0.141 0.000 1.161 71 D HN 0.076 nan 8.370 nan 0.000 0.447 72 I N 1.126 121.713 120.570 0.028 0.000 2.618 72 I HA 0.011 4.181 4.170 -0.001 0.000 0.284 72 I C 1.320 177.430 176.117 -0.011 0.000 1.146 72 I CA 0.093 61.268 61.300 -0.208 0.000 1.425 72 I CB 1.051 38.881 38.000 -0.283 0.000 1.383 72 I HN 0.403 nan 8.210 nan 0.000 0.562 73 A N 4.654 127.490 122.820 0.027 0.000 2.095 73 A HA 0.589 4.909 4.320 -0.001 0.000 0.212 73 A C 1.018 178.795 177.584 0.322 0.000 1.162 73 A CA 0.842 53.035 52.037 0.259 0.000 0.753 73 A CB -0.050 19.100 19.000 0.249 0.000 0.840 73 A HN 0.964 nan 8.150 nan 0.000 0.468 74 G N -1.645 107.281 108.800 0.210 0.000 2.356 74 G HA2 0.384 4.343 3.960 -0.001 0.000 0.266 74 G HA3 0.384 4.343 3.960 -0.001 0.000 0.266 74 G C -1.473 173.535 174.900 0.180 0.000 1.312 74 G CA -0.022 45.239 45.100 0.269 0.000 0.922 74 G HN 0.481 nan 8.290 nan 0.000 0.480 75 Q N -1.000 118.947 119.800 0.246 0.000 2.379 75 Q HA 0.651 4.991 4.340 -0.001 0.000 0.278 75 Q C -2.013 174.102 176.000 0.191 0.000 1.068 75 Q CA -0.883 54.997 55.803 0.129 0.000 0.816 75 Q CB 2.979 31.763 28.738 0.077 0.000 1.387 75 Q HN 1.167 nan 8.270 nan 0.000 0.413 76 V N 3.250 123.235 119.914 0.119 0.000 2.709 76 V HA 0.635 4.754 4.120 -0.001 0.000 0.308 76 V C -1.827 174.329 176.094 0.103 0.000 1.062 76 V CA -0.459 61.933 62.300 0.153 0.000 0.901 76 V CB 2.128 34.034 31.823 0.139 0.000 1.003 76 V HN 0.964 nan 8.190 nan 0.000 0.425 77 N N 5.109 123.860 118.700 0.085 0.000 2.238 77 N HA 0.858 5.597 4.740 -0.001 0.000 0.302 77 N C -1.031 174.472 175.510 -0.012 0.000 1.072 77 N CA -0.642 52.386 53.050 -0.035 0.000 0.792 77 N CB 2.034 40.514 38.487 -0.011 0.000 1.425 77 N HN 0.632 nan 8.380 nan 0.000 0.478 78 F N -2.396 117.392 119.950 -0.269 0.000 2.678 78 F HA 0.561 5.087 4.527 -0.001 0.000 0.308 78 F C -0.772 174.880 175.800 -0.247 0.000 1.118 78 F CA -1.168 56.619 58.000 -0.355 0.000 0.959 78 F CB 1.513 39.976 39.000 -0.894 0.000 1.305 78 F HN 0.550 nan 8.300 nan 0.000 0.443 79 E N 2.904 123.101 120.200 -0.005 0.000 2.197 79 E HA 0.641 4.990 4.350 -0.001 0.000 0.281 79 E C -1.460 175.161 176.600 0.036 0.000 0.995 79 E CA -0.576 55.789 56.400 -0.058 0.000 0.808 79 E CB 1.305 30.976 29.700 -0.049 0.000 1.093 79 E HN 0.760 nan 8.360 nan 0.000 0.394 80 L N 2.360 123.575 121.223 -0.012 0.000 2.298 80 L HA 0.292 4.631 4.340 -0.001 0.000 0.268 80 L C 1.624 178.489 176.870 -0.008 0.000 1.010 80 L CA -0.700 54.162 54.840 0.036 0.000 0.812 80 L CB 1.339 43.432 42.059 0.057 0.000 1.331 80 L HN 0.635 nan 8.230 nan 0.000 0.450 81 T N -0.732 113.826 114.554 0.007 0.000 2.759 81 T HA -0.170 4.179 4.350 -0.001 0.000 0.269 81 T C 1.194 175.877 174.700 -0.028 0.000 1.042 81 T CA 2.115 64.210 62.100 -0.008 0.000 1.140 81 T CB 0.015 68.884 68.868 0.002 0.000 0.864 81 T HN 0.742 nan 8.240 nan 0.000 0.455 82 E N 0.152 120.334 120.200 -0.029 0.000 2.526 82 E HA 0.153 4.502 4.350 -0.001 0.000 0.208 82 E C 0.321 176.879 176.600 -0.069 0.000 0.997 82 E CA -0.431 55.944 56.400 -0.041 0.000 0.961 82 E CB 0.267 29.953 29.700 -0.024 0.000 1.030 82 E HN 0.545 nan 8.360 nan 0.000 0.483 83 K N 0.400 120.744 120.400 -0.094 0.000 2.579 83 K HA 0.420 4.740 4.320 -0.001 0.000 0.284 83 K C -1.429 175.039 176.600 -0.221 0.000 0.990 83 K CA -0.996 55.200 56.287 -0.151 0.000 0.880 83 K CB 1.562 33.994 32.500 -0.113 0.000 1.488 83 K HN -0.196 nan 8.250 nan 0.000 0.425 84 K N 1.326 121.519 120.400 -0.345 0.000 2.159 84 K HA 0.421 4.740 4.320 -0.001 0.000 0.266 84 K C -0.810 175.591 176.600 -0.331 0.000 0.975 84 K CA -0.977 55.065 56.287 -0.409 0.000 0.865 84 K CB 2.095 34.176 32.500 -0.699 0.000 1.087 84 K HN 0.313 nan 8.250 nan 0.000 0.446 85 V N 4.811 124.424 119.914 -0.503 0.000 2.398 85 V HA 0.368 4.488 4.120 -0.001 0.000 0.286 85 V C -0.138 175.711 176.094 -0.407 0.000 1.026 85 V CA -0.753 61.203 62.300 -0.574 0.000 0.868 85 V CB 1.180 32.297 31.823 -1.176 0.000 0.982 85 V HN 0.623 nan 8.190 nan 0.000 0.443 86 I N 4.411 124.883 120.570 -0.163 0.000 2.355 86 I HA 0.696 4.865 4.170 -0.001 0.000 0.288 86 I C 0.245 176.333 176.117 -0.048 0.000 0.999 86 I CA -0.237 61.015 61.300 -0.080 0.000 1.163 86 I CB 1.554 39.536 38.000 -0.030 0.000 1.316 86 I HN 0.687 nan 8.210 nan 0.000 0.454 87 A N 7.737 130.561 122.820 0.007 0.000 2.355 87 A HA 0.811 5.130 4.320 -0.001 0.000 0.317 87 A C -0.754 176.893 177.584 0.106 0.000 1.094 87 A CA -0.524 51.590 52.037 0.128 0.000 0.764 87 A CB 1.057 20.294 19.000 0.396 0.000 1.230 87 A HN 0.494 nan 8.150 nan 0.000 0.448 88 I N 2.835 123.456 120.570 0.085 0.000 2.336 88 I HA 0.360 4.529 4.170 -0.001 0.000 0.292 88 I C -0.213 175.886 176.117 -0.031 0.000 0.991 88 I CA -0.723 60.562 61.300 -0.025 0.000 1.227 88 I CB 1.108 39.069 38.000 -0.065 0.000 1.366 88 I HN 0.271 nan 8.210 nan 0.000 0.466 89 V N 7.041 126.854 119.914 -0.169 0.000 2.398 89 V HA 0.421 4.540 4.120 -0.001 0.000 0.286 89 V C -0.282 175.671 176.094 -0.235 0.000 1.026 89 V CA -0.499 61.708 62.300 -0.155 0.000 0.868 89 V CB 1.288 32.836 31.823 -0.459 0.000 0.982 89 V HN 0.371 nan 8.190 nan 0.000 0.443 90 F N 1.986 121.945 119.950 0.015 0.000 2.458 90 F HA 0.418 4.945 4.527 -0.001 0.000 0.330 90 F C 0.510 176.342 175.800 0.053 0.000 1.082 90 F CA -0.603 57.426 58.000 0.048 0.000 0.995 90 F CB 1.389 40.414 39.000 0.041 0.000 1.170 90 F HN 0.400 nan 8.300 nan 0.000 0.478 91 D N 1.456 122.018 120.400 0.271 0.000 2.295 91 D HA 0.199 4.839 4.640 -0.001 0.000 0.248 91 D C 0.679 177.102 176.300 0.205 0.000 1.154 91 D CA 0.136 54.267 54.000 0.218 0.000 0.857 91 D CB 1.751 42.695 40.800 0.241 0.000 1.117 91 D HN 0.793 nan 8.370 nan 0.000 0.468 92 G N 2.209 111.105 108.800 0.159 0.000 3.126 92 G HA2 0.409 4.368 3.960 -0.001 0.000 0.224 92 G HA3 0.409 4.368 3.960 -0.001 0.000 0.224 92 G C 0.883 175.848 174.900 0.108 0.000 1.142 92 G CA 0.446 45.623 45.100 0.128 0.000 0.759 92 G HN 0.882 nan 8.290 nan 0.000 0.550 93 G N -0.297 108.557 108.800 0.090 0.000 2.512 93 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.240 93 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.240 93 G C -0.614 174.250 174.900 -0.060 0.000 1.246 93 G CA -0.332 44.826 45.100 0.096 0.000 0.919 93 G HN 0.416 nan 8.290 nan 0.000 0.577 94 Y N -0.052 120.285 120.300 0.062 0.000 2.350 94 Y HA 0.571 5.120 4.550 -0.001 0.000 0.338 94 Y C 0.770 176.680 175.900 0.018 0.000 0.961 94 Y CA -0.246 57.867 58.100 0.022 0.000 1.100 94 Y CB 2.188 40.641 38.460 -0.012 0.000 1.179 94 Y HN 0.918 nan 8.280 nan 0.000 0.454 95 V N 0.454 120.441 119.914 0.121 0.000 3.001 95 V HA 0.814 4.934 4.120 -0.001 0.000 0.314 95 V C -1.261 174.825 176.094 -0.012 0.000 1.099 95 V CA -1.055 61.292 62.300 0.079 0.000 0.989 95 V CB 1.928 33.823 31.823 0.120 0.000 1.040 95 V HN 0.397 nan 8.190 nan 0.000 0.434 96 V N 2.694 122.606 119.914 -0.003 0.000 2.304 96 V HA 0.896 5.016 4.120 -0.001 0.000 0.278 96 V C 0.342 176.440 176.094 0.007 0.000 1.018 96 V CA 0.396 62.669 62.300 -0.044 0.000 0.814 96 V CB 0.480 32.283 31.823 -0.033 0.000 1.021 96 V HN 1.481 nan 8.190 nan 0.000 0.440 97 A N 3.212 126.047 122.820 0.026 0.000 2.520 97 A HA 0.754 5.074 4.320 -0.001 0.000 0.298 97 A C -1.280 176.363 177.584 0.099 0.000 1.051 97 A CA -0.698 51.386 52.037 0.078 0.000 0.690 97 A CB 1.556 20.626 19.000 0.116 0.000 1.281 97 A HN 0.673 nan 8.150 nan 0.000 0.402 98 D N 1.320 121.758 120.400 0.063 0.000 2.380 98 D HA 0.414 5.054 4.640 -0.001 0.000 0.230 98 D C 0.024 176.305 176.300 -0.033 0.000 1.154 98 D CA 0.207 54.242 54.000 0.058 0.000 0.859 98 D CB 1.159 41.994 40.800 0.058 0.000 1.045 98 D HN 0.283 nan 8.370 nan 0.000 0.495 99 V N 3.856 123.667 119.914 -0.172 0.000 2.599 99 V HA 0.008 4.128 4.120 -0.001 0.000 0.300 99 V C 0.518 176.432 176.094 -0.301 0.000 1.034 99 V CA 0.294 62.343 62.300 -0.419 0.000 1.115 99 V CB 0.351 31.526 31.823 -1.081 0.000 0.934 99 V HN 0.417 nan 8.190 nan 0.000 0.485 100 K N 5.780 126.042 120.400 -0.231 0.000 2.535 100 K HA 0.547 4.867 4.320 -0.001 0.000 0.253 100 K C -0.968 175.534 176.600 -0.164 0.000 0.953 100 K CA -0.545 55.655 56.287 -0.146 0.000 0.863 100 K CB 1.760 34.183 32.500 -0.129 0.000 1.111 100 K HN 0.493 nan 8.250 nan 0.000 0.431 101 L N 1.478 122.651 121.223 -0.084 0.000 2.439 101 L HA 0.364 4.703 4.340 -0.001 0.000 0.259 101 L C 0.874 177.712 176.870 -0.054 0.000 1.129 101 L CA -0.309 54.495 54.840 -0.061 0.000 0.803 101 L CB 1.341 43.413 42.059 0.022 0.000 1.161 101 L HN 0.697 nan 8.230 nan 0.000 0.462 102 S N -0.848 114.820 115.700 -0.052 0.000 2.786 102 S HA 0.250 4.719 4.470 -0.001 0.000 0.307 102 S C 0.760 175.337 174.600 -0.039 0.000 1.121 102 S CA -0.555 57.616 58.200 -0.049 0.000 0.975 102 S CB 0.632 63.744 63.200 -0.148 0.000 1.220 102 S HN 0.620 nan 8.310 nan 0.000 0.550 103 Y N -0.452 119.829 120.300 -0.031 0.000 2.365 103 Y HA 0.011 4.560 4.550 -0.001 0.000 0.287 103 Y C 1.712 177.561 175.900 -0.086 0.000 1.162 103 Y CA 1.500 59.573 58.100 -0.045 0.000 1.260 103 Y CB -0.925 37.510 38.460 -0.041 0.000 0.976 103 Y HN 0.680 nan 8.280 nan 0.000 0.548 104 E N -0.297 119.505 120.200 -0.663 0.000 2.274 104 E HA -0.045 4.304 4.350 -0.001 0.000 0.194 104 E C -0.272 175.904 176.600 -0.705 0.000 0.996 104 E CA 0.865 56.840 56.400 -0.710 0.000 0.840 104 E CB -0.080 29.125 29.700 -0.825 0.000 0.772 104 E HN 0.690 nan 8.360 nan 0.000 0.491 105 H N -1.568 117.399 119.070 -0.172 0.000 2.851 105 H HA 0.210 4.765 4.556 -0.001 0.000 0.372 105 H C 0.750 176.011 175.328 -0.113 0.000 1.158 105 H CA -0.522 55.440 56.048 -0.144 0.000 1.159 105 H CB 1.563 31.242 29.762 -0.138 0.000 1.757 105 H HN -0.092 nan 8.280 nan 0.000 0.546 106 I N -1.502 119.056 120.570 -0.019 0.000 3.708 106 I HA 0.277 4.446 4.170 -0.001 0.000 0.302 106 I C 0.043 176.129 176.117 -0.052 0.000 1.255 106 I CA 0.374 61.644 61.300 -0.049 0.000 1.362 106 I CB 0.312 38.260 38.000 -0.087 0.000 1.100 106 I HN 0.567 nan 8.210 nan 0.000 0.434 107 E N 1.549 121.692 120.200 -0.095 0.000 2.445 107 E HA 0.459 4.808 4.350 -0.001 0.000 0.279 107 E C -1.675 174.925 176.600 -0.000 0.000 1.018 107 E CA -0.848 55.509 56.400 -0.072 0.000 0.816 107 E CB 1.670 31.304 29.700 -0.110 0.000 1.356 107 E HN 0.235 nan 8.360 nan 0.000 0.462 108 Y N -1.380 118.928 120.300 0.015 0.000 2.638 108 Y HA 0.860 5.409 4.550 -0.001 0.000 0.339 108 Y C -0.944 175.022 175.900 0.110 0.000 1.084 108 Y CA -1.046 57.075 58.100 0.035 0.000 1.068 108 Y CB 2.326 40.687 38.460 -0.165 0.000 1.294 108 Y HN 0.584 nan 8.280 nan 0.000 0.480 109 S N 0.479 116.263 115.700 0.140 0.000 2.535 109 S HA 0.432 4.901 4.470 -0.001 0.000 0.272 109 S C -2.496 172.041 174.600 -0.105 0.000 1.149 109 S CA -0.725 57.461 58.200 -0.024 0.000 0.888 109 S CB 0.558 63.673 63.200 -0.142 0.000 1.110 109 S HN 0.673 nan 8.310 nan 0.000 0.463 110 W N 3.811 125.163 121.300 0.088 0.000 2.311 110 W HA 0.572 5.232 4.660 -0.001 0.000 0.317 110 W C -0.526 175.979 176.519 -0.023 0.000 1.065 110 W CA -0.563 56.811 57.345 0.049 0.000 1.364 110 W CB 1.134 30.629 29.460 0.058 0.000 1.233 110 W HN 0.378 nan 8.180 nan 0.000 0.409 111 V N 3.619 123.613 119.914 0.134 0.000 2.495 111 V HA 0.380 4.499 4.120 -0.001 0.000 0.298 111 V C 0.390 176.532 176.094 0.081 0.000 1.031 111 V CA -1.170 61.139 62.300 0.014 0.000 0.871 111 V CB 1.353 33.079 31.823 -0.162 0.000 0.988 111 V HN 0.529 nan 8.190 nan 0.000 0.432 112 S N 4.046 119.774 115.700 0.047 0.000 2.593 112 S HA 0.262 4.732 4.470 -0.001 0.000 0.269 112 S C 0.972 175.618 174.600 0.077 0.000 1.334 112 S CA -0.391 57.860 58.200 0.085 0.000 1.015 112 S CB 0.997 64.224 63.200 0.045 0.000 0.912 112 S HN 0.657 nan 8.310 nan 0.000 0.541 113 L N 1.215 122.546 121.223 0.181 0.000 2.043 113 L HA -0.114 4.226 4.340 -0.001 0.000 0.212 113 L C 2.604 179.476 176.870 0.002 0.000 1.075 113 L CA 2.315 57.219 54.840 0.106 0.000 0.752 113 L CB -1.088 41.132 42.059 0.268 0.000 0.891 113 L HN 1.022 nan 8.230 nan 0.000 0.432 114 E N -0.619 119.595 120.200 0.025 0.000 2.070 114 E HA -0.268 4.082 4.350 -0.001 0.000 0.197 114 E C 1.909 178.483 176.600 -0.043 0.000 1.004 114 E CA 1.556 57.954 56.400 -0.004 0.000 0.805 114 E CB 0.060 29.763 29.700 0.005 0.000 0.744 114 E HN 0.449 nan 8.360 nan 0.000 0.451 115 K N 0.278 120.641 120.400 -0.062 0.000 2.155 115 K HA -0.078 4.242 4.320 -0.001 0.000 0.203 115 K C 2.254 178.762 176.600 -0.153 0.000 1.052 115 K CA 0.666 56.894 56.287 -0.099 0.000 0.948 115 K CB -0.372 32.064 32.500 -0.105 0.000 0.728 115 K HN 0.321 nan 8.250 nan 0.000 0.448 116 I N 1.316 121.764 120.570 -0.204 0.000 2.163 116 I HA -0.233 3.936 4.170 -0.001 0.000 0.243 116 I C 1.133 177.135 176.117 -0.192 0.000 1.085 116 I CA 1.066 62.183 61.300 -0.304 0.000 1.347 116 I CB -0.264 37.374 38.000 -0.604 0.000 1.044 116 I HN -0.020 nan 8.210 nan 0.000 0.408 117 L N 1.156 122.306 121.223 -0.122 0.000 2.583 117 L HA 0.268 4.607 4.340 -0.001 0.000 0.239 117 L C 0.861 177.701 176.870 -0.052 0.000 1.347 117 L CA 0.191 54.998 54.840 -0.056 0.000 1.246 117 L CB -0.373 41.677 42.059 -0.015 0.000 1.496 117 L HN 0.342 nan 8.230 nan 0.000 0.413 118 G N -0.602 108.156 108.800 -0.069 0.000 4.589 118 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.218 118 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.218 118 G C 0.003 174.855 174.900 -0.080 0.000 0.678 118 G CA -0.509 44.553 45.100 -0.062 0.000 0.859 118 G HN 0.203 nan 8.290 nan 0.000 0.650 119 M N 0.220 119.755 119.600 -0.108 0.000 1.960 119 M HA 0.594 5.073 4.480 -0.001 0.000 0.229 119 M C 1.248 177.496 176.300 -0.087 0.000 1.234 119 M CA 0.548 55.770 55.300 -0.131 0.000 0.952 119 M CB 1.294 33.775 32.600 -0.199 0.000 1.294 119 M HN 0.140 nan 8.290 nan 0.000 0.514 120 E N -1.768 118.385 120.200 -0.079 0.000 2.701 120 E HA 0.015 4.364 4.350 -0.001 0.000 0.201 120 E C 0.728 177.320 176.600 -0.014 0.000 0.961 120 E CA 0.585 56.961 56.400 -0.039 0.000 1.659 120 E CB 0.384 30.070 29.700 -0.023 0.000 1.970 120 E HN 0.840 nan 8.360 nan 0.000 1.021 121 T N 0.046 114.605 114.554 0.008 0.000 3.144 121 T HA 0.236 4.585 4.350 -0.001 0.000 0.249 121 T C 0.346 175.145 174.700 0.165 0.000 1.089 121 T CA -0.270 61.903 62.100 0.122 0.000 0.989 121 T CB 0.110 69.143 68.868 0.276 0.000 0.992 121 T HN -0.029 nan 8.240 nan 0.000 0.540 122 L N 3.012 124.251 121.223 0.026 0.000 2.265 122 L HA 0.484 4.824 4.340 -0.001 0.000 0.288 122 L C -2.563 174.277 176.870 -0.049 0.000 1.058 122 L CA -2.308 52.549 54.840 0.029 0.000 0.809 122 L CB 0.801 42.830 42.059 -0.049 0.000 1.179 122 L HN -0.125 nan 8.230 nan 0.000 0.429 123 P HA 0.023 nan 4.420 nan 0.000 0.266 123 P C 0.105 177.101 177.300 -0.508 0.000 1.193 123 P CA 0.219 63.058 63.100 -0.435 0.000 0.770 123 P CB 0.717 31.863 31.700 -0.923 0.000 0.836 124 A N 3.043 125.645 122.820 -0.362 0.000 1.948 124 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 124 A C 1.874 179.374 177.584 -0.141 0.000 1.177 124 A CA 2.045 53.981 52.037 -0.168 0.000 0.636 124 A CB -1.853 17.114 19.000 -0.054 0.000 0.815 124 A HN 0.759 nan 8.150 nan 0.000 0.449 125 Y N -3.236 116.986 120.300 -0.130 0.000 2.274 125 Y HA -0.043 4.506 4.550 -0.001 0.000 0.290 125 Y C 1.863 177.722 175.900 -0.068 0.000 1.145 125 Y CA 0.797 58.810 58.100 -0.145 0.000 1.203 125 Y CB -0.956 37.339 38.460 -0.275 0.000 0.984 125 Y HN 0.158 nan 8.280 nan 0.000 0.533 126 F N 0.952 120.755 119.950 -0.244 0.000 2.163 126 F HA 0.040 4.566 4.527 -0.001 0.000 0.297 126 F C 2.744 178.663 175.800 0.198 0.000 1.094 126 F CA 1.016 59.006 58.000 -0.016 0.000 1.290 126 F CB -0.851 38.066 39.000 -0.138 0.000 1.017 126 F HN -0.022 nan 8.300 nan 0.000 0.483 127 R N 0.651 121.297 120.500 0.242 0.000 2.094 127 R HA -0.202 4.137 4.340 -0.001 0.000 0.239 127 R C 1.872 178.295 176.300 0.206 0.000 1.137 127 R CA 2.261 58.472 56.100 0.185 0.000 0.943 127 R CB -0.463 29.867 30.300 0.051 0.000 0.850 127 R HN 0.148 nan 8.270 nan 0.000 0.433 128 D N -0.183 120.313 120.400 0.160 0.000 2.123 128 D HA -0.207 4.433 4.640 -0.001 0.000 0.196 128 D C 1.587 177.983 176.300 0.160 0.000 0.992 128 D CA 1.209 55.292 54.000 0.139 0.000 0.833 128 D CB -0.464 40.412 40.800 0.126 0.000 0.954 128 D HN 0.239 nan 8.370 nan 0.000 0.455 129 F N 0.640 120.648 119.950 0.096 0.000 2.095 129 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 129 F C 2.048 177.833 175.800 -0.025 0.000 1.104 129 F CA 1.357 59.365 58.000 0.013 0.000 1.232 129 F CB -0.470 38.499 39.000 -0.052 0.000 0.987 129 F HN -0.160 nan 8.300 nan 0.000 0.475 130 F N 0.665 120.621 119.950 0.009 0.000 2.234 130 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 130 F C 2.544 178.296 175.800 -0.080 0.000 1.087 130 F CA 1.490 59.425 58.000 -0.107 0.000 1.340 130 F CB -0.676 38.292 39.000 -0.053 0.000 1.031 130 F HN 0.004 nan 8.300 nan 0.000 0.500 131 E N 0.466 120.740 120.200 0.124 0.000 2.072 131 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 131 E C 2.368 178.962 176.600 -0.009 0.000 0.985 131 E CA 0.888 57.323 56.400 0.059 0.000 0.801 131 E CB -0.237 29.496 29.700 0.054 0.000 0.750 131 E HN 0.345 nan 8.360 nan 0.000 0.452 132 R N -0.769 119.689 120.500 -0.069 0.000 2.066 132 R HA -0.119 4.220 4.340 -0.001 0.000 0.232 132 R C 2.416 178.617 176.300 -0.164 0.000 1.131 132 R CA 1.225 57.258 56.100 -0.110 0.000 0.955 132 R CB -0.563 29.671 30.300 -0.110 0.000 0.851 132 R HN 0.131 nan 8.270 nan 0.000 0.432 133 F N 2.126 121.775 119.950 -0.502 0.000 2.126 133 F HA -0.244 4.283 4.527 -0.001 0.000 0.299 133 F C 1.870 177.562 175.800 -0.181 0.000 1.096 133 F CA 2.280 60.001 58.000 -0.466 0.000 1.255 133 F CB -0.540 37.991 39.000 -0.782 0.000 0.997 133 F HN 0.167 nan 8.300 nan 0.000 0.479 134 D N 0.050 120.411 120.400 -0.064 0.000 2.123 134 D HA -0.251 4.388 4.640 -0.001 0.000 0.196 134 D C 2.350 178.579 176.300 -0.119 0.000 0.992 134 D CA 1.894 55.859 54.000 -0.058 0.000 0.833 134 D CB -0.323 40.513 40.800 0.061 0.000 0.954 134 D HN 0.481 nan 8.370 nan 0.000 0.455 135 R N 0.331 120.772 120.500 -0.098 0.000 2.148 135 R HA 0.008 4.347 4.340 -0.001 0.000 0.223 135 R C 1.760 177.991 176.300 -0.115 0.000 1.088 135 R CA 1.229 57.279 56.100 -0.083 0.000 0.985 135 R CB -0.373 29.896 30.300 -0.052 0.000 0.880 135 R HN 0.187 nan 8.270 nan 0.000 0.451 136 E N 0.270 120.368 120.200 -0.171 0.000 2.358 136 E HA -0.006 4.343 4.350 -0.001 0.000 0.195 136 E C 1.206 177.677 176.600 -0.215 0.000 1.010 136 E CA 0.434 56.731 56.400 -0.171 0.000 0.856 136 E CB 0.086 29.692 29.700 -0.157 0.000 0.795 136 E HN 0.479 nan 8.360 nan 0.000 0.504 137 N N 0.832 119.347 118.700 -0.309 0.000 2.240 137 N HA -0.032 4.708 4.740 -0.001 0.000 0.187 137 N C 1.641 177.071 175.510 -0.134 0.000 1.042 137 N CA 0.778 53.671 53.050 -0.262 0.000 0.861 137 N CB 0.162 38.421 38.487 -0.381 0.000 1.026 137 N HN 0.052 nan 8.380 nan 0.000 0.441 138 K N 1.307 121.642 120.400 -0.109 0.000 2.044 138 K HA 0.057 4.376 4.320 -0.001 0.000 0.204 138 K C 0.861 177.434 176.600 -0.045 0.000 1.045 138 K CA 0.739 56.993 56.287 -0.055 0.000 0.951 138 K CB 0.073 32.553 32.500 -0.032 0.000 0.738 138 K HN 0.110 nan 8.250 nan 0.000 0.443 139 K N 0.000 120.371 120.400 -0.049 0.000 2.780 139 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 139 K CA 0.000 56.264 56.287 -0.037 0.000 0.838 139 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543