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 3noj_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTLIGKTGIV VRNIQRAELD SIDALGRLGV ATVHEAQNRK GLLSSKMRPI DATA SEQUENCE QQGTSLAGSA VTVLVAPGDN WMFHVAVEQC RPGDVLVVSP SSPCTDGYFG DATA SEQUENCE DLLATSLQAR GVRALIVDAG VRDTQTLRDM GFAVWARAIN AQGTVKETLG DATA SEQUENCE SVNLPVICGG QLINPGDIVV ADDDGVVVVR RDECESTLVA AAERAGLEEE DATA SEQUENCE KRLRLAAGEL GLDIYKMRER LEAKGLRYVD NIEDL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.504 175.510 -0.011 0.000 1.280 2 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 2 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 3 T N 1.527 116.075 114.554 -0.009 0.000 12.818 3 T HA -0.299 4.051 4.350 0.001 0.000 0.419 3 T C 1.128 175.822 174.700 -0.009 0.000 1.441 3 T CA 2.219 64.314 62.100 -0.008 0.000 2.373 3 T CB -1.097 67.766 68.868 -0.009 0.000 2.831 3 T HN 0.202 nan 8.240 nan 0.000 0.727 4 L N 1.309 122.525 121.223 -0.012 0.000 2.552 4 L HA 0.287 4.628 4.340 0.001 0.000 0.227 4 L C 1.047 177.908 176.870 -0.015 0.000 1.146 4 L CA 0.109 54.941 54.840 -0.014 0.000 0.858 4 L CB -0.371 41.679 42.059 -0.016 0.000 0.969 4 L HN 0.440 nan 8.230 nan 0.000 0.451 5 I N 0.676 121.237 120.570 -0.014 0.000 2.683 5 I HA -0.026 4.144 4.170 0.001 0.000 0.286 5 I C 1.517 177.627 176.117 -0.011 0.000 1.175 5 I CA 0.926 62.217 61.300 -0.015 0.000 1.429 5 I CB 0.438 38.430 38.000 -0.014 0.000 1.371 5 I HN 0.354 nan 8.210 nan 0.000 0.569 6 G N 4.414 113.207 108.800 -0.011 0.000 2.205 6 G HA2 -0.308 3.653 3.960 0.001 0.000 0.261 6 G HA3 -0.308 3.653 3.960 0.001 0.000 0.261 6 G C 0.346 175.245 174.900 -0.002 0.000 0.980 6 G CA 0.159 45.256 45.100 -0.004 0.000 0.632 6 G HN 0.587 nan 8.290 nan 0.000 0.533 7 K N 2.008 122.404 120.400 -0.007 0.000 2.350 7 K HA 0.578 4.898 4.320 0.001 0.000 0.279 7 K C 0.845 177.440 176.600 -0.008 0.000 1.027 7 K CA 0.558 56.841 56.287 -0.007 0.000 0.969 7 K CB 0.509 33.002 32.500 -0.011 0.000 0.954 7 K HN 0.505 nan 8.250 nan 0.000 0.474 8 T N 0.031 114.583 114.554 -0.004 0.000 2.942 8 T HA 0.627 4.978 4.350 0.001 0.000 0.289 8 T C 0.711 175.402 174.700 -0.016 0.000 1.044 8 T CA -0.313 61.783 62.100 -0.006 0.000 1.023 8 T CB 1.619 70.494 68.868 0.012 0.000 1.123 8 T HN 0.905 nan 8.240 nan 0.000 0.512 9 G N 0.573 109.354 108.800 -0.032 0.000 2.141 9 G HA2 -0.133 3.828 3.960 0.001 0.000 0.242 9 G HA3 -0.133 3.828 3.960 0.001 0.000 0.242 9 G C -0.140 174.727 174.900 -0.055 0.000 0.982 9 G CA 0.017 45.087 45.100 -0.051 0.000 0.662 9 G HN 0.790 nan 8.290 nan 0.000 0.527 10 I N 0.559 121.098 120.570 -0.051 0.000 2.509 10 I HA 0.554 4.725 4.170 0.001 0.000 0.293 10 I C -0.024 176.061 176.117 -0.053 0.000 1.020 10 I CA -1.130 60.142 61.300 -0.047 0.000 1.088 10 I CB 1.955 39.935 38.000 -0.034 0.000 1.267 10 I HN -0.124 nan 8.210 nan 0.000 0.430 11 V N 6.560 126.443 119.914 -0.051 0.000 2.407 11 V HA 0.353 4.474 4.120 0.001 0.000 0.291 11 V C 0.026 176.098 176.094 -0.037 0.000 1.018 11 V CA -0.768 61.503 62.300 -0.048 0.000 0.842 11 V CB 2.150 33.942 31.823 -0.053 0.000 0.996 11 V HN 0.415 nan 8.190 nan 0.000 0.426 12 V N 6.781 126.674 119.914 -0.034 0.000 2.432 12 V HA 0.310 4.431 4.120 0.001 0.000 0.271 12 V C 1.262 177.341 176.094 -0.024 0.000 1.046 12 V CA -0.161 62.123 62.300 -0.027 0.000 0.945 12 V CB 0.963 32.770 31.823 -0.026 0.000 0.992 12 V HN 0.826 nan 8.190 nan 0.000 0.471 13 R N 2.798 123.286 120.500 -0.020 0.000 2.055 13 R HA 0.054 4.395 4.340 0.001 0.000 0.226 13 R C 0.299 176.592 176.300 -0.013 0.000 1.135 13 R CA 0.917 57.008 56.100 -0.015 0.000 0.959 13 R CB 0.060 30.353 30.300 -0.012 0.000 0.854 13 R HN 0.686 nan 8.270 nan 0.000 0.431 14 N N 1.481 120.173 118.700 -0.012 0.000 2.426 14 N HA 0.296 5.036 4.740 0.001 0.000 0.275 14 N C -0.644 174.858 175.510 -0.013 0.000 1.019 14 N CA -0.336 52.708 53.050 -0.011 0.000 0.941 14 N CB 1.520 40.002 38.487 -0.009 0.000 1.123 14 N HN 0.163 nan 8.380 nan 0.000 0.486 15 I N -1.691 118.871 120.570 -0.013 0.000 2.689 15 I HA 0.393 4.563 4.170 0.001 0.000 0.299 15 I C -0.634 175.476 176.117 -0.013 0.000 1.059 15 I CA -1.102 60.188 61.300 -0.015 0.000 1.055 15 I CB 2.052 40.041 38.000 -0.019 0.000 1.243 15 I HN 0.406 nan 8.210 nan 0.000 0.425 16 Q N 4.665 124.456 119.800 -0.014 0.000 2.288 16 Q HA 0.364 4.705 4.340 0.001 0.000 0.258 16 Q C -0.950 175.042 176.000 -0.014 0.000 0.957 16 Q CA -0.420 55.376 55.803 -0.013 0.000 0.919 16 Q CB 0.975 29.705 28.738 -0.013 0.000 1.185 16 Q HN 0.666 nan 8.270 nan 0.000 0.408 17 R N 1.694 122.187 120.500 -0.012 0.000 2.540 17 R HA 0.563 4.904 4.340 0.001 0.000 0.287 17 R C -0.306 175.986 176.300 -0.013 0.000 0.980 17 R CA -0.439 55.653 56.100 -0.014 0.000 0.966 17 R CB 1.466 31.760 30.300 -0.010 0.000 1.106 17 R HN 0.716 nan 8.270 nan 0.000 0.480 18 A N 1.950 124.760 122.820 -0.016 0.000 2.325 18 A HA 0.142 4.463 4.320 0.001 0.000 0.260 18 A C -0.387 177.189 177.584 -0.013 0.000 1.133 18 A CA -0.198 51.830 52.037 -0.016 0.000 0.801 18 A CB 0.234 19.222 19.000 -0.020 0.000 1.092 18 A HN 0.724 nan 8.150 nan 0.000 0.504 19 E N -0.821 119.372 120.200 -0.012 0.000 2.204 19 E HA 0.380 4.731 4.350 0.001 0.000 0.276 19 E C 0.499 177.094 176.600 -0.008 0.000 0.974 19 E CA -0.715 55.681 56.400 -0.008 0.000 0.815 19 E CB 1.429 31.125 29.700 -0.007 0.000 1.119 19 E HN 0.500 nan 8.360 nan 0.000 0.393 20 L N 2.310 123.530 121.223 -0.005 0.000 2.012 20 L HA -0.230 4.111 4.340 0.001 0.000 0.210 20 L C 1.167 178.034 176.870 -0.004 0.000 1.073 20 L CA 2.120 56.958 54.840 -0.003 0.000 0.748 20 L CB -0.190 41.870 42.059 0.001 0.000 0.891 20 L HN 0.592 nan 8.230 nan 0.000 0.431 21 D N -1.174 119.224 120.400 -0.003 0.000 2.117 21 D HA -0.136 4.505 4.640 0.001 0.000 0.197 21 D C 2.322 178.618 176.300 -0.006 0.000 0.987 21 D CA 1.508 55.506 54.000 -0.003 0.000 0.829 21 D CB -0.223 40.575 40.800 -0.002 0.000 0.961 21 D HN 0.315 nan 8.370 nan 0.000 0.460 22 S N 0.311 116.006 115.700 -0.008 0.000 2.356 22 S HA -0.105 4.366 4.470 0.001 0.000 0.223 22 S C 2.208 176.799 174.600 -0.015 0.000 1.032 22 S CA 0.574 58.767 58.200 -0.011 0.000 1.005 22 S CB -0.236 62.956 63.200 -0.012 0.000 0.867 22 S HN 0.253 nan 8.310 nan 0.000 0.449 23 I N 1.626 122.186 120.570 -0.017 0.000 2.163 23 I HA -0.245 3.925 4.170 0.001 0.000 0.243 23 I C 2.418 178.522 176.117 -0.022 0.000 1.085 23 I CA 1.665 62.951 61.300 -0.023 0.000 1.347 23 I CB -0.437 37.549 38.000 -0.023 0.000 1.044 23 I HN 0.266 nan 8.210 nan 0.000 0.408 24 D N 0.699 121.090 120.400 -0.014 0.000 2.123 24 D HA -0.205 4.436 4.640 0.001 0.000 0.196 24 D C 2.172 178.466 176.300 -0.010 0.000 0.992 24 D CA 1.536 55.530 54.000 -0.010 0.000 0.833 24 D CB 0.061 40.858 40.800 -0.003 0.000 0.954 24 D HN 0.333 nan 8.370 nan 0.000 0.455 25 A N 0.001 122.816 122.820 -0.009 0.000 1.902 25 A HA -0.113 4.208 4.320 0.001 0.000 0.217 25 A C 2.341 179.918 177.584 -0.012 0.000 1.181 25 A CA 1.106 53.138 52.037 -0.008 0.000 0.623 25 A CB -0.884 18.112 19.000 -0.007 0.000 0.818 25 A HN 0.363 nan 8.150 nan 0.000 0.443 26 L N -0.609 120.603 121.223 -0.018 0.000 2.042 26 L HA -0.162 4.178 4.340 0.001 0.000 0.210 26 L C 2.845 179.698 176.870 -0.029 0.000 1.076 26 L CA 1.164 55.989 54.840 -0.024 0.000 0.749 26 L CB -0.872 41.168 42.059 -0.032 0.000 0.893 26 L HN 0.494 nan 8.230 nan 0.000 0.432 27 G N -0.207 108.574 108.800 -0.032 0.000 2.440 27 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 27 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 27 G C 1.749 176.640 174.900 -0.014 0.000 1.154 27 G CA 0.593 45.673 45.100 -0.033 0.000 0.767 27 G HN 0.315 nan 8.290 nan 0.000 0.552 28 R N -0.430 120.066 120.500 -0.007 0.000 2.115 28 R HA 0.174 4.515 4.340 0.001 0.000 0.226 28 R C 2.525 178.827 176.300 0.003 0.000 1.100 28 R CA 0.489 56.591 56.100 0.002 0.000 0.980 28 R CB -0.291 30.011 30.300 0.003 0.000 0.875 28 R HN 0.330 nan 8.270 nan 0.000 0.445 29 L N -0.278 120.944 121.223 -0.002 0.000 2.179 29 L HA 0.073 4.414 4.340 0.001 0.000 0.208 29 L C 1.045 177.917 176.870 0.003 0.000 1.096 29 L CA 0.677 55.518 54.840 0.001 0.000 0.779 29 L CB -0.370 41.688 42.059 -0.001 0.000 0.922 29 L HN 0.389 nan 8.230 nan 0.000 0.443 30 G N -1.394 107.404 108.800 -0.004 0.000 2.707 30 G HA2 -0.191 3.769 3.960 0.001 0.000 0.686 30 G HA3 -0.191 3.769 3.960 0.001 0.000 0.686 30 G C 0.212 175.107 174.900 -0.008 0.000 1.315 30 G CA -0.509 44.589 45.100 -0.004 0.000 0.832 30 G HN -0.218 nan 8.290 nan 0.000 0.573 31 V N 1.165 121.069 119.914 -0.017 0.000 2.307 31 V HA -0.040 4.080 4.120 0.001 0.000 0.245 31 V C 3.398 179.505 176.094 0.021 0.000 1.045 31 V CA 3.448 65.733 62.300 -0.025 0.000 1.024 31 V CB -1.317 30.471 31.823 -0.059 0.000 0.651 31 V HN 1.784 nan 8.190 nan 0.000 0.449 32 A N -0.183 122.654 122.820 0.028 0.000 1.883 32 A HA -0.255 4.065 4.320 0.001 0.000 0.217 32 A C 2.403 180.032 177.584 0.075 0.000 1.186 32 A CA 2.725 54.799 52.037 0.063 0.000 0.624 32 A CB -1.091 17.935 19.000 0.044 0.000 0.822 32 A HN 0.511 nan 8.150 nan 0.000 0.444 33 T N -0.497 114.082 114.554 0.043 0.000 2.777 33 T HA -0.098 4.253 4.350 0.001 0.000 0.266 33 T C 1.884 176.598 174.700 0.024 0.000 1.040 33 T CA 1.516 63.633 62.100 0.029 0.000 1.141 33 T CB -0.415 68.464 68.868 0.019 0.000 0.868 33 T HN 0.146 nan 8.240 nan 0.000 0.444 34 V N 1.195 121.126 119.914 0.028 0.000 2.343 34 V HA -0.210 3.911 4.120 0.001 0.000 0.247 34 V C 2.361 178.480 176.094 0.042 0.000 1.051 34 V CA 1.741 64.053 62.300 0.020 0.000 1.036 34 V CB -0.725 31.101 31.823 0.005 0.000 0.654 34 V HN 0.654 nan 8.190 nan 0.000 0.451 35 H N 0.120 119.171 119.070 -0.031 0.000 2.319 35 H HA -0.172 4.385 4.556 0.001 0.000 0.299 35 H C 2.372 177.687 175.328 -0.023 0.000 1.092 35 H CA 1.862 57.892 56.048 -0.030 0.000 1.302 35 H CB 0.240 29.984 29.762 -0.029 0.000 1.373 35 H HN 0.417 nan 8.280 nan 0.000 0.497 36 E N 0.514 120.657 120.200 -0.096 0.000 2.110 36 E HA -0.119 4.232 4.350 0.001 0.000 0.193 36 E C 2.364 178.895 176.600 -0.115 0.000 0.988 36 E CA 0.811 57.124 56.400 -0.145 0.000 0.804 36 E CB -0.316 29.358 29.700 -0.043 0.000 0.745 36 E HN 0.566 nan 8.360 nan 0.000 0.458 37 A N 1.716 124.497 122.820 -0.064 0.000 1.972 37 A HA -0.200 4.121 4.320 0.001 0.000 0.219 37 A C 1.852 179.400 177.584 -0.060 0.000 1.169 37 A CA 1.494 53.503 52.037 -0.047 0.000 0.635 37 A CB -0.438 18.547 19.000 -0.025 0.000 0.810 37 A HN 0.343 nan 8.150 nan 0.000 0.446 38 Q N -0.947 118.805 119.800 -0.080 0.000 2.286 38 Q HA 0.237 4.577 4.340 0.001 0.000 0.281 38 Q C -0.560 175.372 176.000 -0.113 0.000 0.897 38 Q CA -0.303 55.455 55.803 -0.075 0.000 1.023 38 Q CB -0.210 28.499 28.738 -0.048 0.000 1.151 38 Q HN 0.451 nan 8.270 nan 0.000 0.445 39 N N 1.901 120.519 118.700 -0.137 0.000 2.754 39 N HA -0.204 4.536 4.740 0.001 0.000 0.248 39 N C -0.983 174.401 175.510 -0.211 0.000 1.093 39 N CA 1.177 54.143 53.050 -0.139 0.000 0.699 39 N CB -1.042 37.395 38.487 -0.083 0.000 1.016 39 N HN 0.638 nan 8.380 nan 0.000 0.552 40 R N -1.958 118.284 120.500 -0.430 0.000 3.332 40 R HA -0.246 4.094 4.340 0.001 0.000 0.263 40 R C 0.170 176.294 176.300 -0.293 0.000 1.053 40 R CA 1.732 57.356 56.100 -0.793 0.000 0.705 40 R CB -1.314 28.760 30.300 -0.376 0.000 1.166 40 R HN 0.747 nan 8.270 nan 0.000 0.427 41 K N -1.356 118.954 120.400 -0.151 0.000 2.350 41 K HA 0.685 5.006 4.320 0.001 0.000 0.241 41 K C 0.769 177.472 176.600 0.172 0.000 0.994 41 K CA -0.324 56.000 56.287 0.061 0.000 0.839 41 K CB 2.073 34.574 32.500 0.003 0.000 1.244 41 K HN 0.156 nan 8.250 nan 0.000 0.443 42 G N 0.190 109.055 108.800 0.109 0.000 2.176 42 G HA2 -0.226 3.735 3.960 0.001 0.000 0.253 42 G HA3 -0.226 3.735 3.960 0.001 0.000 0.253 42 G C -0.483 174.429 174.900 0.020 0.000 0.979 42 G CA 0.185 45.319 45.100 0.057 0.000 0.641 42 G HN 0.483 nan 8.290 nan 0.000 0.530 43 L N 1.324 122.546 121.223 -0.002 0.000 2.360 43 L HA 0.700 5.041 4.340 0.001 0.000 0.276 43 L C 0.663 177.468 176.870 -0.107 0.000 1.121 43 L CA -0.585 54.157 54.840 -0.162 0.000 0.845 43 L CB 0.580 42.361 42.059 -0.463 0.000 1.143 43 L HN 0.133 nan 8.230 nan 0.000 0.452 44 L N 3.414 124.574 121.223 -0.105 0.000 2.466 44 L HA 0.270 4.610 4.340 0.001 0.000 0.257 44 L C 0.810 177.643 176.870 -0.062 0.000 1.189 44 L CA 0.458 55.254 54.840 -0.073 0.000 0.813 44 L CB 0.751 42.766 42.059 -0.074 0.000 1.118 44 L HN 0.758 nan 8.230 nan 0.000 0.471 45 S N 0.031 115.709 115.700 -0.037 0.000 2.593 45 S HA -0.075 4.395 4.470 0.001 0.000 0.300 45 S C 1.364 175.955 174.600 -0.015 0.000 1.267 45 S CA 0.155 58.341 58.200 -0.023 0.000 1.065 45 S CB 0.247 63.442 63.200 -0.009 0.000 0.807 45 S HN 0.757 nan 8.310 nan 0.000 0.499 46 S N 4.085 119.776 115.700 -0.016 0.000 2.537 46 S HA -0.047 4.423 4.470 0.001 0.000 0.240 46 S C 1.242 175.852 174.600 0.017 0.000 0.981 46 S CA 0.707 58.905 58.200 -0.004 0.000 0.948 46 S CB -0.276 62.918 63.200 -0.010 0.000 0.759 46 S HN 0.830 nan 8.310 nan 0.000 0.531 47 K N 0.487 120.897 120.400 0.017 0.000 2.432 47 K HA 0.180 4.501 4.320 0.001 0.000 0.196 47 K C 0.129 176.755 176.600 0.044 0.000 1.038 47 K CA 0.316 56.619 56.287 0.026 0.000 0.986 47 K CB -0.132 32.381 32.500 0.020 0.000 0.782 47 K HN 0.421 nan 8.250 nan 0.000 0.485 48 M N 2.558 122.192 119.600 0.057 0.000 2.383 48 M HA 0.120 4.601 4.480 0.001 0.000 0.337 48 M C -0.329 176.078 176.300 0.179 0.000 1.422 48 M CA 0.646 56.007 55.300 0.102 0.000 1.333 48 M CB -0.021 32.627 32.600 0.080 0.000 1.488 48 M HN -0.079 nan 8.290 nan 0.000 0.454 49 R N 3.899 124.482 120.500 0.139 0.000 2.664 49 R HA 0.630 4.971 4.340 0.001 0.000 0.286 49 R C -2.530 173.723 176.300 -0.080 0.000 0.967 49 R CA -1.743 54.410 56.100 0.088 0.000 0.933 49 R CB 1.477 31.790 30.300 0.021 0.000 1.146 49 R HN 0.305 nan 8.270 nan 0.000 0.468 50 P HA 0.129 nan 4.420 nan 0.000 0.275 50 P C 0.732 177.778 177.300 -0.423 0.000 1.227 50 P CA -0.149 62.456 63.100 -0.825 0.000 0.781 50 P CB 0.584 31.780 31.700 -0.841 0.000 0.906 51 I N -0.878 119.444 120.570 -0.414 0.000 3.684 51 I HA 0.058 4.229 4.170 0.001 0.000 0.304 51 I C 0.532 176.530 176.117 -0.198 0.000 1.278 51 I CA 0.172 61.342 61.300 -0.217 0.000 1.272 51 I CB -0.299 37.627 38.000 -0.123 0.000 1.029 51 I HN 0.222 nan 8.210 nan 0.000 0.458 52 Q N 1.763 121.393 119.800 -0.284 0.000 2.528 52 Q HA 0.467 4.807 4.340 0.001 0.000 0.289 52 Q C -1.447 174.446 176.000 -0.179 0.000 1.091 52 Q CA -0.706 54.978 55.803 -0.198 0.000 0.797 52 Q CB 1.952 30.576 28.738 -0.191 0.000 1.466 52 Q HN 0.465 nan 8.270 nan 0.000 0.436 53 Q N -0.774 118.964 119.800 -0.103 0.000 2.333 53 Q HA 0.533 4.873 4.340 0.001 0.000 0.267 53 Q C -0.056 175.922 176.000 -0.036 0.000 1.012 53 Q CA 0.286 56.051 55.803 -0.063 0.000 0.824 53 Q CB 1.016 29.730 28.738 -0.040 0.000 1.290 53 Q HN 1.074 nan 8.270 nan 0.000 0.449 54 G N 2.291 111.086 108.800 -0.008 0.000 2.176 54 G HA2 -0.193 3.768 3.960 0.001 0.000 0.232 54 G HA3 -0.193 3.768 3.960 0.001 0.000 0.232 54 G C -0.139 174.780 174.900 0.031 0.000 0.986 54 G CA 0.133 45.241 45.100 0.013 0.000 0.643 54 G HN 0.589 nan 8.290 nan 0.000 0.522 55 T N 1.028 115.607 114.554 0.041 0.000 2.767 55 T HA 0.623 4.973 4.350 0.001 0.000 0.284 55 T C -0.140 174.677 174.700 0.194 0.000 0.973 55 T CA 0.523 62.676 62.100 0.089 0.000 0.996 55 T CB 1.722 70.625 68.868 0.058 0.000 0.927 55 T HN 0.541 nan 8.240 nan 0.000 0.456 56 S N 3.165 118.950 115.700 0.141 0.000 2.532 56 S HA 0.815 5.286 4.470 0.001 0.000 0.299 56 S C -1.146 173.491 174.600 0.062 0.000 1.105 56 S CA -0.751 57.518 58.200 0.114 0.000 1.018 56 S CB 0.047 63.286 63.200 0.064 0.000 1.021 56 S HN 0.615 nan 8.310 nan 0.000 0.483 57 L N 1.890 123.116 121.223 0.006 0.000 2.801 57 L HA 1.114 5.455 4.340 0.001 0.000 0.264 57 L C -0.891 175.917 176.870 -0.103 0.000 1.086 57 L CA -0.970 53.853 54.840 -0.030 0.000 0.920 57 L CB 0.955 43.017 42.059 0.005 0.000 1.529 57 L HN 0.751 nan 8.230 nan 0.000 0.399 58 A N -1.349 121.421 122.820 -0.085 0.000 2.609 58 A HA 1.052 5.372 4.320 0.001 0.000 0.291 58 A C -0.528 177.010 177.584 -0.076 0.000 1.096 58 A CA -0.032 51.942 52.037 -0.104 0.000 0.684 58 A CB 1.465 20.416 19.000 -0.082 0.000 1.282 58 A HN 1.874 nan 8.150 nan 0.000 0.412 59 G N -0.685 108.067 108.800 -0.080 0.000 2.559 59 G HA2 0.550 4.511 3.960 0.001 0.000 0.291 59 G HA3 0.550 4.511 3.960 0.001 0.000 0.291 59 G C -0.934 173.935 174.900 -0.053 0.000 1.424 59 G CA -0.265 44.804 45.100 -0.052 0.000 0.786 59 G HN 0.988 nan 8.290 nan 0.000 0.485 60 S N -0.043 115.636 115.700 -0.035 0.000 2.499 60 S HA 0.550 5.020 4.470 0.001 0.000 0.275 60 S C 0.711 175.289 174.600 -0.037 0.000 1.257 60 S CA 0.075 58.254 58.200 -0.034 0.000 1.050 60 S CB 1.226 64.413 63.200 -0.022 0.000 0.937 60 S HN 1.243 nan 8.310 nan 0.000 0.490 61 A N 3.765 126.557 122.820 -0.047 0.000 2.451 61 A HA 0.407 4.728 4.320 0.001 0.000 0.266 61 A C -0.079 177.477 177.584 -0.046 0.000 1.119 61 A CA -0.400 51.605 52.037 -0.053 0.000 0.786 61 A CB -0.067 18.895 19.000 -0.063 0.000 1.061 61 A HN 0.641 nan 8.150 nan 0.000 0.503 62 V N 4.349 124.236 119.914 -0.045 0.000 2.350 62 V HA 0.379 4.500 4.120 0.001 0.000 0.276 62 V C 0.727 176.776 176.094 -0.074 0.000 1.028 62 V CA -0.045 62.227 62.300 -0.048 0.000 0.860 62 V CB 1.154 32.958 31.823 -0.032 0.000 0.990 62 V HN 1.027 nan 8.190 nan 0.000 0.453 63 T N 2.750 117.258 114.554 -0.077 0.000 2.907 63 T HA 0.781 5.132 4.350 0.001 0.000 0.284 63 T C -0.575 174.053 174.700 -0.119 0.000 1.004 63 T CA -0.681 61.361 62.100 -0.096 0.000 1.063 63 T CB 1.766 70.587 68.868 -0.078 0.000 0.992 63 T HN 0.311 nan 8.240 nan 0.000 0.483 64 V N 3.045 122.865 119.914 -0.157 0.000 2.623 64 V HA 0.503 4.623 4.120 0.001 0.000 0.304 64 V C -0.821 175.179 176.094 -0.158 0.000 1.054 64 V CA -0.984 61.204 62.300 -0.185 0.000 0.882 64 V CB 1.622 33.249 31.823 -0.326 0.000 1.002 64 V HN 0.943 nan 8.190 nan 0.000 0.424 65 L N 6.878 128.039 121.223 -0.103 0.000 2.272 65 L HA 0.820 5.160 4.340 0.001 0.000 0.289 65 L C -0.240 176.614 176.870 -0.026 0.000 1.032 65 L CA -0.040 54.761 54.840 -0.064 0.000 0.810 65 L CB 1.573 43.610 42.059 -0.037 0.000 1.205 65 L HN 0.639 nan 8.230 nan 0.000 0.422 66 V N 2.878 122.794 119.914 0.003 0.000 2.715 66 V HA 0.962 5.083 4.120 0.001 0.000 0.310 66 V C 0.410 176.602 176.094 0.164 0.000 1.054 66 V CA -0.530 61.844 62.300 0.123 0.000 0.928 66 V CB 1.065 33.021 31.823 0.221 0.000 1.007 66 V HN 1.016 nan 8.190 nan 0.000 0.437 67 A N 4.340 127.288 122.820 0.213 0.000 2.386 67 A HA 0.698 5.018 4.320 0.001 0.000 0.246 67 A C -2.374 175.363 177.584 0.255 0.000 1.089 67 A CA -1.278 50.873 52.037 0.191 0.000 0.790 67 A CB -0.570 18.537 19.000 0.178 0.000 1.042 67 A HN 0.842 nan 8.150 nan 0.000 0.497 68 P HA 0.289 nan 4.420 nan 0.000 0.271 68 P C 0.736 178.138 177.300 0.171 0.000 1.220 68 P CA 1.556 64.792 63.100 0.227 0.000 0.768 68 P CB 0.617 32.400 31.700 0.138 0.000 0.848 69 G N 1.646 110.525 108.800 0.132 0.000 2.225 69 G HA2 -0.214 3.746 3.960 0.001 0.000 0.267 69 G HA3 -0.214 3.746 3.960 0.001 0.000 0.267 69 G C -0.300 174.510 174.900 -0.149 0.000 1.024 69 G CA 0.118 45.132 45.100 -0.143 0.000 0.784 69 G HN 0.687 nan 8.290 nan 0.000 0.507 70 D N -0.166 120.234 120.400 -0.001 0.000 2.736 70 D HA 0.279 4.920 4.640 0.001 0.000 0.243 70 D C 0.615 177.126 176.300 0.352 0.000 1.304 70 D CA -0.457 53.622 54.000 0.131 0.000 0.934 70 D CB 0.554 41.473 40.800 0.198 0.000 1.382 70 D HN 0.117 nan 8.370 nan 0.000 0.571 71 N N 3.582 122.457 118.700 0.291 0.000 2.273 71 N HA -0.033 4.708 4.740 0.001 0.000 0.231 71 N C 1.171 177.026 175.510 0.575 0.000 1.134 71 N CA -0.455 52.919 53.050 0.538 0.000 0.856 71 N CB -0.281 38.337 38.487 0.218 0.000 1.068 71 N HN 0.384 nan 8.380 nan 0.000 0.510 72 W N 1.632 123.088 121.300 0.260 0.000 2.325 72 W HA 0.004 4.664 4.660 0.001 0.000 0.299 72 W C 1.242 177.901 176.519 0.233 0.000 1.215 72 W CA 1.081 58.552 57.345 0.211 0.000 1.244 72 W CB -0.086 29.459 29.460 0.142 0.000 1.140 72 W HN 0.088 nan 8.180 nan 0.000 0.523 73 M N -1.148 118.685 119.600 0.388 0.000 2.562 73 M HA -0.068 4.413 4.480 0.001 0.000 0.257 73 M C 1.762 178.148 176.300 0.144 0.000 1.099 73 M CA 0.536 55.925 55.300 0.148 0.000 1.099 73 M CB -1.913 30.711 32.600 0.040 0.000 1.427 73 M HN -0.113 nan 8.290 nan 0.000 0.489 74 F N 0.500 120.534 119.950 0.140 0.000 2.069 74 F HA -0.234 4.293 4.527 0.001 0.000 0.298 74 F C 2.719 178.538 175.800 0.031 0.000 1.113 74 F CA 1.593 59.637 58.000 0.073 0.000 1.214 74 F CB -0.777 38.262 39.000 0.065 0.000 0.978 74 F HN 0.312 nan 8.300 nan 0.000 0.474 75 H N -0.777 118.490 119.070 0.329 0.000 2.389 75 H HA -0.083 4.474 4.556 0.001 0.000 0.299 75 H C 2.497 177.896 175.328 0.118 0.000 1.081 75 H CA 1.580 57.750 56.048 0.203 0.000 1.345 75 H CB -0.571 29.310 29.762 0.198 0.000 1.393 75 H HN 0.110 nan 8.280 nan 0.000 0.520 76 V N 1.030 121.059 119.914 0.190 0.000 2.343 76 V HA -0.246 3.874 4.120 0.001 0.000 0.247 76 V C 2.777 178.896 176.094 0.041 0.000 1.051 76 V CA 1.616 63.952 62.300 0.059 0.000 1.036 76 V CB -0.953 30.846 31.823 -0.040 0.000 0.654 76 V HN 0.453 nan 8.190 nan 0.000 0.451 77 A N -0.381 122.459 122.820 0.034 0.000 1.968 77 A HA -0.106 4.215 4.320 0.001 0.000 0.217 77 A C 2.374 179.980 177.584 0.036 0.000 1.169 77 A CA 1.608 53.644 52.037 -0.001 0.000 0.638 77 A CB -0.565 18.392 19.000 -0.070 0.000 0.812 77 A HN 0.327 nan 8.150 nan 0.000 0.446 78 V N 0.285 120.249 119.914 0.084 0.000 2.324 78 V HA -0.329 3.792 4.120 0.001 0.000 0.250 78 V C 2.500 178.640 176.094 0.077 0.000 1.060 78 V CA 2.443 64.803 62.300 0.099 0.000 1.042 78 V CB -0.754 31.155 31.823 0.144 0.000 0.650 78 V HN 0.806 nan 8.190 nan 0.000 0.450 79 E N -0.401 119.842 120.200 0.072 0.000 2.204 79 E HA -0.236 4.115 4.350 0.001 0.000 0.195 79 E C 1.989 178.609 176.600 0.033 0.000 0.990 79 E CA 0.941 57.372 56.400 0.051 0.000 0.821 79 E CB 0.053 29.779 29.700 0.044 0.000 0.750 79 E HN 0.573 nan 8.360 nan 0.000 0.477 80 Q N -0.446 119.369 119.800 0.025 0.000 2.360 80 Q HA 0.072 4.413 4.340 0.001 0.000 0.202 80 Q C 0.140 176.149 176.000 0.015 0.000 0.915 80 Q CA 0.113 55.923 55.803 0.011 0.000 0.943 80 Q CB 0.228 28.964 28.738 -0.003 0.000 1.064 80 Q HN 0.235 nan 8.270 nan 0.000 0.511 81 C N 1.582 120.899 119.300 0.029 0.000 2.466 81 C HA 0.511 4.971 4.460 0.001 0.000 0.379 81 C C 0.774 175.786 174.990 0.037 0.000 1.251 81 C CA -0.566 58.473 59.018 0.035 0.000 2.263 81 C CB 0.580 28.353 27.740 0.055 0.000 2.511 81 C HN 0.307 nan 8.230 nan 0.000 0.573 82 R N 1.633 122.154 120.500 0.034 0.000 2.888 82 R HA 0.456 4.797 4.340 0.001 0.000 0.266 82 R C -2.892 173.432 176.300 0.040 0.000 1.020 82 R CA -1.706 54.414 56.100 0.033 0.000 0.963 82 R CB 0.897 31.210 30.300 0.022 0.000 1.197 82 R HN 0.370 nan 8.270 nan 0.000 0.481 83 P HA -0.039 nan 4.420 nan 0.000 0.262 83 P C 0.495 177.816 177.300 0.035 0.000 1.182 83 P CA 1.199 64.326 63.100 0.045 0.000 0.761 83 P CB 0.481 32.204 31.700 0.039 0.000 0.795 84 G N 1.935 110.759 108.800 0.040 0.000 2.232 84 G HA2 -0.178 3.783 3.960 0.001 0.000 0.226 84 G HA3 -0.178 3.783 3.960 0.001 0.000 0.226 84 G C 0.012 174.922 174.900 0.018 0.000 0.996 84 G CA -0.336 44.778 45.100 0.024 0.000 0.626 84 G HN 0.493 nan 8.290 nan 0.000 0.509 85 D N 0.219 120.636 120.400 0.028 0.000 2.362 85 D HA 0.504 5.144 4.640 0.001 0.000 0.242 85 D C 0.330 176.645 176.300 0.026 0.000 1.132 85 D CA 0.188 54.199 54.000 0.019 0.000 0.907 85 D CB 1.837 42.652 40.800 0.025 0.000 1.195 85 D HN 0.201 nan 8.370 nan 0.000 0.429 86 V N 2.356 122.270 119.914 -0.001 0.000 2.487 86 V HA 0.182 4.302 4.120 0.001 0.000 0.298 86 V C -0.140 175.947 176.094 -0.012 0.000 1.028 86 V CA -0.903 61.393 62.300 -0.007 0.000 0.860 86 V CB 1.839 33.626 31.823 -0.061 0.000 0.991 86 V HN 0.313 nan 8.190 nan 0.000 0.427 87 L N 6.357 127.589 121.223 0.016 0.000 2.360 87 L HA 0.480 4.821 4.340 0.001 0.000 0.276 87 L C -0.307 176.517 176.870 -0.076 0.000 1.121 87 L CA 0.608 55.430 54.840 -0.031 0.000 0.845 87 L CB 1.262 43.318 42.059 -0.006 0.000 1.143 87 L HN 0.473 nan 8.230 nan 0.000 0.452 88 V N 6.068 125.916 119.914 -0.111 0.000 2.407 88 V HA 0.505 4.626 4.120 0.001 0.000 0.291 88 V C -0.545 175.454 176.094 -0.159 0.000 1.018 88 V CA -0.645 61.585 62.300 -0.116 0.000 0.842 88 V CB 1.723 33.487 31.823 -0.100 0.000 0.996 88 V HN 0.478 nan 8.190 nan 0.000 0.426 89 V N 3.577 123.388 119.914 -0.172 0.000 2.540 89 V HA 0.655 4.776 4.120 0.001 0.000 0.302 89 V C -0.108 175.881 176.094 -0.174 0.000 1.035 89 V CA -0.278 61.881 62.300 -0.235 0.000 0.873 89 V CB 2.274 33.884 31.823 -0.355 0.000 0.992 89 V HN 0.853 nan 8.190 nan 0.000 0.428 90 S N 5.715 121.316 115.700 -0.165 0.000 2.521 90 S HA 0.658 5.129 4.470 0.001 0.000 0.295 90 S C -2.819 171.703 174.600 -0.129 0.000 1.098 90 S CA -1.098 57.025 58.200 -0.129 0.000 0.999 90 S CB 2.574 65.724 63.200 -0.084 0.000 1.034 90 S HN 0.639 nan 8.310 nan 0.000 0.483 91 P HA 0.227 nan 4.420 nan 0.000 0.277 91 P C 0.497 177.800 177.300 0.004 0.000 1.240 91 P CA -0.532 62.540 63.100 -0.047 0.000 0.798 91 P CB 0.873 32.564 31.700 -0.014 0.000 0.979 92 S N 0.262 115.986 115.700 0.041 0.000 2.481 92 S HA 0.018 4.489 4.470 0.001 0.000 0.231 92 S C 0.822 175.445 174.600 0.038 0.000 0.996 92 S CA 0.412 58.633 58.200 0.035 0.000 0.942 92 S CB -0.746 62.483 63.200 0.047 0.000 0.768 92 S HN 0.704 nan 8.310 nan 0.000 0.520 93 S N -0.065 115.667 115.700 0.053 0.000 2.579 93 S HA 0.660 5.131 4.470 0.001 0.000 0.272 93 S C -3.556 171.080 174.600 0.060 0.000 1.141 93 S CA -1.739 56.490 58.200 0.049 0.000 0.843 93 S CB 0.988 64.218 63.200 0.050 0.000 1.122 93 S HN -0.036 nan 8.310 nan 0.000 0.468 94 P HA 0.316 nan 4.420 nan 0.000 0.262 94 P C -0.776 176.576 177.300 0.086 0.000 1.182 94 P CA -0.069 63.064 63.100 0.055 0.000 0.761 94 P CB 0.116 31.841 31.700 0.042 0.000 0.795 95 C N 3.102 122.472 119.300 0.116 0.000 3.006 95 C HA 0.429 4.890 4.460 0.001 0.000 0.359 95 C C 0.761 175.876 174.990 0.209 0.000 1.103 95 C CA 0.029 59.155 59.018 0.180 0.000 1.286 95 C CB 0.923 28.840 27.740 0.295 0.000 1.694 95 C HN 0.746 nan 8.230 nan 0.000 0.511 96 T N -0.332 114.325 114.554 0.172 0.000 3.182 96 T HA 0.267 4.618 4.350 0.001 0.000 0.277 96 T C -0.038 174.758 174.700 0.160 0.000 1.013 96 T CA -0.144 62.051 62.100 0.158 0.000 0.900 96 T CB -0.351 68.574 68.868 0.095 0.000 1.098 96 T HN 0.676 nan 8.240 nan 0.000 0.543 97 D N 2.232 122.732 120.400 0.168 0.000 2.362 97 D HA 0.343 4.984 4.640 0.001 0.000 0.238 97 D C 0.896 177.255 176.300 0.097 0.000 1.212 97 D CA 0.158 54.184 54.000 0.044 0.000 0.902 97 D CB 0.556 41.276 40.800 -0.134 0.000 1.180 97 D HN 0.408 nan 8.370 nan 0.000 0.445 98 G N 0.706 109.510 108.800 0.007 0.000 2.605 98 G HA2 0.070 4.031 3.960 0.001 0.000 0.301 98 G HA3 0.070 4.031 3.960 0.001 0.000 0.301 98 G C 0.242 175.136 174.900 -0.010 0.000 0.881 98 G CA -0.173 44.953 45.100 0.044 0.000 1.553 98 G HN 0.445 nan 8.290 nan 0.000 0.483 99 Y N 1.494 121.796 120.300 0.004 0.000 2.516 99 Y HA 0.237 4.788 4.550 0.001 0.000 0.291 99 Y C 0.547 176.251 175.900 -0.327 0.000 1.131 99 Y CA 0.478 58.521 58.100 -0.095 0.000 1.281 99 Y CB 0.303 38.791 38.460 0.048 0.000 1.013 99 Y HN 0.493 nan 8.280 nan 0.000 0.554 100 F N -0.710 119.110 119.950 -0.216 0.000 2.596 100 F HA 0.642 5.170 4.527 0.001 0.000 0.311 100 F C -0.094 175.625 175.800 -0.134 0.000 1.116 100 F CA -0.739 57.074 58.000 -0.311 0.000 0.957 100 F CB 1.180 40.051 39.000 -0.216 0.000 1.250 100 F HN -0.141 nan 8.300 nan 0.000 0.444 101 G N 3.071 111.402 108.800 -0.781 0.000 2.976 101 G HA2 0.229 4.189 3.960 0.001 0.000 0.276 101 G HA3 0.229 4.189 3.960 0.001 0.000 0.276 101 G C -0.694 173.769 174.900 -0.728 0.000 1.207 101 G CA 0.030 44.803 45.100 -0.545 0.000 0.803 101 G HN 0.591 nan 8.290 nan 0.000 0.572 102 D N -0.426 119.745 120.400 -0.382 0.000 2.224 102 D HA -0.028 4.612 4.640 0.001 0.000 0.205 102 D C 2.188 178.307 176.300 -0.302 0.000 0.965 102 D CA 0.691 54.514 54.000 -0.296 0.000 0.852 102 D CB 0.016 40.726 40.800 -0.149 0.000 0.947 102 D HN 0.244 nan 8.370 nan 0.000 0.494 103 L N -0.210 120.841 121.223 -0.286 0.000 2.027 103 L HA -0.049 4.292 4.340 0.001 0.000 0.206 103 L C 2.577 179.307 176.870 -0.234 0.000 1.074 103 L CA 0.790 55.513 54.840 -0.195 0.000 0.745 103 L CB -0.406 41.582 42.059 -0.117 0.000 0.898 103 L HN 0.081 nan 8.230 nan 0.000 0.433 104 L N -0.397 120.585 121.223 -0.401 0.000 2.083 104 L HA -0.198 4.142 4.340 0.001 0.000 0.209 104 L C 2.850 179.516 176.870 -0.341 0.000 1.083 104 L CA 1.118 55.735 54.840 -0.372 0.000 0.752 104 L CB -0.641 41.141 42.059 -0.463 0.000 0.899 104 L HN 0.249 nan 8.230 nan 0.000 0.433 105 A N -0.526 121.906 122.820 -0.646 0.000 1.902 105 A HA -0.212 4.109 4.320 0.001 0.000 0.217 105 A C 2.349 179.672 177.584 -0.435 0.000 1.181 105 A CA 2.331 53.979 52.037 -0.648 0.000 0.623 105 A CB -0.920 17.724 19.000 -0.594 0.000 0.818 105 A HN 0.391 nan 8.150 nan 0.000 0.443 106 T N -0.565 113.834 114.554 -0.257 0.000 2.684 106 T HA -0.153 4.198 4.350 0.001 0.000 0.267 106 T C 2.265 176.920 174.700 -0.075 0.000 1.036 106 T CA 1.767 63.791 62.100 -0.126 0.000 1.148 106 T CB -0.364 68.453 68.868 -0.085 0.000 0.863 106 T HN 0.493 nan 8.240 nan 0.000 0.436 107 S N 0.430 116.094 115.700 -0.060 0.000 2.368 107 S HA 0.029 4.500 4.470 0.001 0.000 0.225 107 S C 1.999 176.611 174.600 0.019 0.000 1.030 107 S CA 0.784 58.990 58.200 0.011 0.000 0.999 107 S CB -0.448 62.794 63.200 0.069 0.000 0.844 107 S HN 0.386 nan 8.310 nan 0.000 0.459 108 L N 0.916 122.127 121.223 -0.020 0.000 2.046 108 L HA -0.127 4.214 4.340 0.001 0.000 0.208 108 L C 2.828 179.747 176.870 0.082 0.000 1.077 108 L CA 1.339 56.203 54.840 0.039 0.000 0.747 108 L CB -0.553 41.523 42.059 0.027 0.000 0.896 108 L HN 0.387 nan 8.230 nan 0.000 0.432 109 Q N -0.356 119.460 119.800 0.028 0.000 2.124 109 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 109 Q C 2.389 178.440 176.000 0.086 0.000 0.977 109 Q CA 1.465 57.338 55.803 0.116 0.000 0.850 109 Q CB -0.216 28.583 28.738 0.101 0.000 0.901 109 Q HN 0.563 nan 8.270 nan 0.000 0.429 110 A N 1.044 123.895 122.820 0.052 0.000 2.019 110 A HA -0.153 4.168 4.320 0.001 0.000 0.219 110 A C 1.778 179.396 177.584 0.057 0.000 1.164 110 A CA 1.058 53.123 52.037 0.048 0.000 0.644 110 A CB -0.128 18.894 19.000 0.037 0.000 0.805 110 A HN 0.140 nan 8.150 nan 0.000 0.449 111 R N -1.308 119.233 120.500 0.069 0.000 2.317 111 R HA 0.159 4.500 4.340 0.001 0.000 0.208 111 R C 1.199 177.546 176.300 0.077 0.000 0.914 111 R CA 0.709 56.850 56.100 0.069 0.000 1.060 111 R CB -0.541 29.803 30.300 0.073 0.000 1.015 111 R HN 0.825 nan 8.270 nan 0.000 0.498 112 G N 1.197 110.054 108.800 0.094 0.000 2.147 112 G HA2 -0.255 3.706 3.960 0.001 0.000 0.244 112 G HA3 -0.255 3.706 3.960 0.001 0.000 0.244 112 G C 0.179 175.153 174.900 0.123 0.000 1.005 112 G CA 0.208 45.368 45.100 0.100 0.000 0.713 112 G HN 0.151 nan 8.290 nan 0.000 0.515 113 V N 0.355 120.371 119.914 0.171 0.000 2.637 113 V HA 0.220 4.341 4.120 0.001 0.000 0.296 113 V C 1.816 178.070 176.094 0.266 0.000 1.046 113 V CA 0.511 62.937 62.300 0.209 0.000 1.066 113 V CB 1.271 33.245 31.823 0.252 0.000 0.968 113 V HN 0.469 nan 8.190 nan 0.000 0.483 114 R N 2.623 123.204 120.500 0.135 0.000 2.210 114 R HA 0.473 4.814 4.340 0.001 0.000 0.203 114 R C 0.415 176.627 176.300 -0.148 0.000 1.010 114 R CA 0.902 57.023 56.100 0.034 0.000 1.008 114 R CB 0.393 30.698 30.300 0.008 0.000 0.923 114 R HN 0.817 nan 8.270 nan 0.000 0.469 115 A N 0.360 123.079 122.820 -0.168 0.000 2.522 115 A HA 0.446 4.767 4.320 0.001 0.000 0.291 115 A C -2.242 175.303 177.584 -0.065 0.000 1.039 115 A CA -0.817 50.998 52.037 -0.371 0.000 0.643 115 A CB 0.852 19.819 19.000 -0.055 0.000 1.310 115 A HN 0.044 nan 8.150 nan 0.000 0.436 116 L N 0.998 122.199 121.223 -0.036 0.000 2.365 116 L HA 0.818 5.158 4.340 0.001 0.000 0.273 116 L C -1.426 175.484 176.870 0.066 0.000 1.000 116 L CA -0.488 54.362 54.840 0.017 0.000 0.819 116 L CB 1.528 43.490 42.059 -0.161 0.000 1.284 116 L HN 0.550 nan 8.230 nan 0.000 0.418 117 I N 6.263 126.840 120.570 0.012 0.000 2.382 117 I HA 0.463 4.633 4.170 0.001 0.000 0.286 117 I C -0.691 175.419 176.117 -0.011 0.000 1.002 117 I CA -0.638 60.681 61.300 0.032 0.000 1.135 117 I CB 1.407 39.374 38.000 -0.053 0.000 1.288 117 I HN 0.428 nan 8.210 nan 0.000 0.448 118 V N 6.246 126.173 119.914 0.022 0.000 2.525 118 V HA 0.378 4.498 4.120 0.001 0.000 0.299 118 V C -0.313 175.781 176.094 -0.001 0.000 1.034 118 V CA -0.429 61.867 62.300 -0.006 0.000 0.863 118 V CB 2.146 33.992 31.823 0.038 0.000 0.999 118 V HN 0.681 nan 8.190 nan 0.000 0.423 119 D N 5.556 125.930 120.400 -0.044 0.000 3.032 119 D HA 0.639 5.280 4.640 0.001 0.000 0.241 119 D C 0.158 176.437 176.300 -0.034 0.000 1.196 119 D CA 1.140 55.122 54.000 -0.030 0.000 0.927 119 D CB 0.316 41.091 40.800 -0.042 0.000 1.129 119 D HN 0.923 nan 8.370 nan 0.000 0.458 120 A N -0.999 121.820 122.820 -0.001 0.000 3.281 120 A HA 0.704 5.024 4.320 0.001 0.000 0.302 120 A C 0.028 177.691 177.584 0.132 0.000 1.115 120 A CA -0.328 51.744 52.037 0.058 0.000 0.595 120 A CB 0.171 19.131 19.000 -0.068 0.000 1.518 120 A HN 0.196 nan 8.150 nan 0.000 0.674 121 G N -1.054 107.888 108.800 0.237 0.000 2.437 121 G HA2 0.705 4.666 3.960 0.001 0.000 0.319 121 G HA3 0.705 4.666 3.960 0.001 0.000 0.319 121 G C -0.276 174.760 174.900 0.225 0.000 1.158 121 G CA 0.201 45.420 45.100 0.197 0.000 0.899 121 G HN 2.006 nan 8.290 nan 0.000 0.502 122 V N -1.110 118.906 119.914 0.171 0.000 3.040 122 V HA 0.970 5.090 4.120 0.001 0.000 0.312 122 V C -0.327 175.839 176.094 0.120 0.000 1.115 122 V CA -1.189 61.229 62.300 0.198 0.000 0.998 122 V CB 1.797 33.772 31.823 0.254 0.000 1.042 122 V HN 1.238 nan 8.190 nan 0.000 0.433 123 R N -0.298 120.257 120.500 0.093 0.000 2.962 123 R HA 0.621 4.962 4.340 0.001 0.000 0.256 123 R C -0.930 175.373 176.300 0.006 0.000 1.199 123 R CA -0.190 55.929 56.100 0.031 0.000 1.012 123 R CB 0.581 30.879 30.300 -0.003 0.000 1.289 123 R HN 0.616 nan 8.270 nan 0.000 0.462 124 D N 0.048 120.437 120.400 -0.019 0.000 2.751 124 D HA -0.169 4.471 4.640 0.001 0.000 0.233 124 D C 0.974 177.273 176.300 -0.001 0.000 1.149 124 D CA 1.679 55.660 54.000 -0.031 0.000 0.682 124 D CB -1.259 39.495 40.800 -0.077 0.000 1.068 124 D HN 0.802 nan 8.370 nan 0.000 0.429 125 T N -3.500 111.064 114.554 0.017 0.000 2.867 125 T HA -0.224 4.126 4.350 0.001 0.000 0.268 125 T C 1.714 176.427 174.700 0.021 0.000 1.057 125 T CA 1.432 63.552 62.100 0.033 0.000 1.136 125 T CB 0.076 68.959 68.868 0.026 0.000 0.874 125 T HN 0.129 nan 8.240 nan 0.000 0.466 126 Q N 1.483 121.288 119.800 0.008 0.000 2.119 126 Q HA -0.026 4.314 4.340 0.001 0.000 0.201 126 Q C 2.312 178.318 176.000 0.010 0.000 0.972 126 Q CA 2.009 57.815 55.803 0.004 0.000 0.847 126 Q CB -1.136 27.601 28.738 -0.002 0.000 0.903 126 Q HN 0.604 nan 8.270 nan 0.000 0.433 127 T N 0.921 115.478 114.554 0.005 0.000 2.746 127 T HA -0.090 4.260 4.350 0.001 0.000 0.267 127 T C 1.721 176.439 174.700 0.029 0.000 1.039 127 T CA 1.293 63.396 62.100 0.004 0.000 1.142 127 T CB -0.249 68.608 68.868 -0.019 0.000 0.866 127 T HN 0.224 nan 8.240 nan 0.000 0.444 128 L N 0.384 121.638 121.223 0.051 0.000 2.012 128 L HA -0.126 4.215 4.340 0.001 0.000 0.210 128 L C 2.957 179.896 176.870 0.115 0.000 1.073 128 L CA 1.492 56.407 54.840 0.126 0.000 0.748 128 L CB -0.518 41.656 42.059 0.191 0.000 0.891 128 L HN 0.166 nan 8.230 nan 0.000 0.431 129 R N -0.119 120.417 120.500 0.059 0.000 2.081 129 R HA -0.157 4.183 4.340 0.001 0.000 0.235 129 R C 1.926 178.247 176.300 0.035 0.000 1.131 129 R CA 1.542 57.660 56.100 0.031 0.000 0.960 129 R CB -0.390 29.911 30.300 0.003 0.000 0.856 129 R HN 0.373 nan 8.270 nan 0.000 0.436 130 D N 0.420 120.839 120.400 0.032 0.000 2.144 130 D HA -0.147 4.494 4.640 0.001 0.000 0.199 130 D C 1.756 178.081 176.300 0.042 0.000 0.984 130 D CA 1.368 55.385 54.000 0.028 0.000 0.834 130 D CB -0.039 40.772 40.800 0.018 0.000 0.955 130 D HN 0.235 nan 8.370 nan 0.000 0.465 131 M N -0.910 118.727 119.600 0.062 0.000 2.492 131 M HA 0.100 4.581 4.480 0.001 0.000 0.262 131 M C 1.155 177.524 176.300 0.115 0.000 1.090 131 M CA 0.789 56.140 55.300 0.084 0.000 1.110 131 M CB 0.372 33.033 32.600 0.101 0.000 1.407 131 M HN 0.064 nan 8.290 nan 0.000 0.470 132 G N 1.360 110.225 108.800 0.108 0.000 2.198 132 G HA2 -0.287 3.673 3.960 0.001 0.000 0.257 132 G HA3 -0.287 3.673 3.960 0.001 0.000 0.257 132 G C -0.316 174.672 174.900 0.146 0.000 1.042 132 G CA -0.381 44.775 45.100 0.094 0.000 0.791 132 G HN 0.439 nan 8.290 nan 0.000 0.502 133 F N 1.851 121.835 119.950 0.057 0.000 2.371 133 F HA 0.674 5.202 4.527 0.001 0.000 0.363 133 F C 0.575 176.423 175.800 0.080 0.000 1.122 133 F CA -0.629 57.427 58.000 0.094 0.000 1.129 133 F CB 0.774 39.860 39.000 0.144 0.000 1.173 133 F HN 0.458 nan 8.300 nan 0.000 0.489 134 A N 5.689 128.197 122.820 -0.519 0.000 2.401 134 A HA 0.646 4.967 4.320 0.001 0.000 0.259 134 A C -1.045 176.323 177.584 -0.360 0.000 1.103 134 A CA -0.370 51.448 52.037 -0.364 0.000 0.789 134 A CB 0.419 19.326 19.000 -0.154 0.000 1.035 134 A HN 0.615 nan 8.150 nan 0.000 0.491 135 V N 2.671 122.393 119.914 -0.320 0.000 2.760 135 V HA 0.422 4.543 4.120 0.001 0.000 0.309 135 V C -0.912 175.013 176.094 -0.282 0.000 1.077 135 V CA -0.621 61.620 62.300 -0.097 0.000 0.910 135 V CB 1.875 33.729 31.823 0.051 0.000 1.008 135 V HN 0.948 nan 8.190 nan 0.000 0.424 136 W N 2.897 124.161 121.300 -0.060 0.000 2.532 136 W HA 0.817 5.478 4.660 0.001 0.000 0.321 136 W C -0.076 176.426 176.519 -0.028 0.000 1.037 136 W CA -0.507 56.813 57.345 -0.041 0.000 1.220 136 W CB 2.304 31.730 29.460 -0.055 0.000 1.361 136 W HN 0.717 nan 8.180 nan 0.000 0.468 137 A N 2.777 125.674 122.820 0.129 0.000 2.556 137 A HA 0.526 4.846 4.320 0.001 0.000 0.294 137 A C 0.476 178.105 177.584 0.075 0.000 1.091 137 A CA -0.759 51.334 52.037 0.093 0.000 0.704 137 A CB 2.094 21.142 19.000 0.079 0.000 1.300 137 A HN 0.754 nan 8.150 nan 0.000 0.406 138 R N -0.345 120.195 120.500 0.067 0.000 2.200 138 R HA 0.395 4.736 4.340 0.001 0.000 0.208 138 R C 0.362 176.694 176.300 0.053 0.000 1.033 138 R CA 1.457 57.590 56.100 0.055 0.000 1.000 138 R CB 0.041 30.370 30.300 0.049 0.000 0.906 138 R HN 1.104 nan 8.270 nan 0.000 0.462 139 A N 0.083 122.940 122.820 0.062 0.000 2.605 139 A HA 0.464 4.784 4.320 0.001 0.000 0.294 139 A C -1.432 176.188 177.584 0.061 0.000 1.062 139 A CA -0.769 51.302 52.037 0.057 0.000 0.682 139 A CB 1.143 20.182 19.000 0.065 0.000 1.278 139 A HN 0.145 nan 8.150 nan 0.000 0.410 140 I N 2.211 122.809 120.570 0.045 0.000 2.339 140 I HA 0.434 4.605 4.170 0.001 0.000 0.290 140 I C -0.436 175.705 176.117 0.040 0.000 0.994 140 I CA -0.429 60.897 61.300 0.044 0.000 1.191 140 I CB 1.522 39.537 38.000 0.026 0.000 1.343 140 I HN 0.570 nan 8.210 nan 0.000 0.458 141 N N 4.596 123.324 118.700 0.045 0.000 2.503 141 N HA 0.355 5.095 4.740 0.001 0.000 0.287 141 N C -0.054 175.468 175.510 0.019 0.000 1.096 141 N CA -0.378 52.692 53.050 0.033 0.000 0.936 141 N CB 2.135 40.648 38.487 0.045 0.000 1.570 141 N HN 0.607 nan 8.380 nan 0.000 0.504 142 A N 2.507 125.329 122.820 0.003 0.000 2.206 142 A HA 0.004 4.324 4.320 0.001 0.000 0.211 142 A C 0.891 178.459 177.584 -0.027 0.000 1.158 142 A CA 0.484 52.514 52.037 -0.013 0.000 0.761 142 A CB -0.253 18.738 19.000 -0.016 0.000 0.801 142 A HN 0.647 nan 8.150 nan 0.000 0.473 143 Q N 0.926 120.712 119.800 -0.024 0.000 2.247 143 Q HA 0.367 4.707 4.340 0.001 0.000 0.288 143 Q C 0.622 176.580 176.000 -0.071 0.000 1.079 143 Q CA 0.725 56.504 55.803 -0.040 0.000 0.932 143 Q CB 0.266 28.985 28.738 -0.031 0.000 1.133 143 Q HN 0.417 nan 8.270 nan 0.000 0.377 144 G N 2.862 111.612 108.800 -0.082 0.000 2.651 144 G HA2 0.442 4.403 3.960 0.001 0.000 0.260 144 G HA3 0.442 4.403 3.960 0.001 0.000 0.260 144 G C -0.460 174.345 174.900 -0.159 0.000 1.216 144 G CA 0.084 45.116 45.100 -0.113 0.000 0.913 144 G HN 0.783 nan 8.290 nan 0.000 0.535 145 T N -3.225 111.216 114.554 -0.189 0.000 2.883 145 T HA 0.709 5.060 4.350 0.001 0.000 0.284 145 T C 0.208 174.821 174.700 -0.145 0.000 1.041 145 T CA -0.135 61.830 62.100 -0.224 0.000 1.007 145 T CB 1.335 69.983 68.868 -0.367 0.000 1.220 145 T HN 1.225 nan 8.240 nan 0.000 0.552 146 V N -1.727 118.113 119.914 -0.123 0.000 3.284 146 V HA 0.777 4.898 4.120 0.001 0.000 0.309 146 V C -0.864 175.156 176.094 -0.124 0.000 1.190 146 V CA -1.343 60.885 62.300 -0.120 0.000 1.038 146 V CB 1.321 33.078 31.823 -0.109 0.000 1.198 146 V HN 0.967 nan 8.190 nan 0.000 0.465 147 K N 0.281 120.523 120.400 -0.265 0.000 2.920 147 K HA 0.465 4.786 4.320 0.001 0.000 0.175 147 K C -0.216 175.863 176.600 -0.869 0.000 1.099 147 K CA 0.026 55.988 56.287 -0.541 0.000 0.939 147 K CB 1.176 33.192 32.500 -0.807 0.000 1.148 147 K HN 0.803 nan 8.250 nan 0.000 0.613 148 E N -0.056 119.942 120.200 -0.336 0.000 2.399 148 E HA 0.063 4.414 4.350 0.001 0.000 0.206 148 E C -0.216 176.508 176.600 0.207 0.000 0.812 148 E CA 0.436 56.720 56.400 -0.194 0.000 1.138 148 E CB 1.076 30.726 29.700 -0.084 0.000 1.140 148 E HN 0.140 nan 8.360 nan 0.000 0.536 149 T N 1.699 116.453 114.554 0.334 0.000 2.823 149 T HA 0.417 4.767 4.350 0.001 0.000 0.279 149 T C -0.069 174.872 174.700 0.402 0.000 0.998 149 T CA -0.523 61.777 62.100 0.334 0.000 0.994 149 T CB 1.453 70.437 68.868 0.193 0.000 0.960 149 T HN -0.020 nan 8.240 nan 0.000 0.448 150 L N 2.289 123.656 121.223 0.240 0.000 2.417 150 L HA 0.560 4.900 4.340 0.001 0.000 0.268 150 L C 1.164 178.075 176.870 0.068 0.000 1.158 150 L CA -0.078 54.802 54.840 0.066 0.000 0.819 150 L CB 0.476 42.512 42.059 -0.039 0.000 1.112 150 L HN 0.844 nan 8.230 nan 0.000 0.458 151 G N 0.916 109.732 108.800 0.027 0.000 3.234 151 G HA2 0.665 4.626 3.960 0.001 0.000 0.159 151 G HA3 0.665 4.626 3.960 0.001 0.000 0.159 151 G C -0.938 173.946 174.900 -0.027 0.000 1.175 151 G CA 0.060 45.172 45.100 0.020 0.000 0.900 151 G HN 0.630 nan 8.290 nan 0.000 0.621 152 S N -2.083 113.596 115.700 -0.036 0.000 2.618 152 S HA 0.741 5.212 4.470 0.001 0.000 0.277 152 S C -1.544 173.017 174.600 -0.066 0.000 1.138 152 S CA -0.654 57.515 58.200 -0.052 0.000 0.844 152 S CB 1.953 65.128 63.200 -0.041 0.000 1.127 152 S HN 0.838 nan 8.310 nan 0.000 0.474 153 V N 2.229 122.104 119.914 -0.065 0.000 2.638 153 V HA 0.561 4.682 4.120 0.001 0.000 0.306 153 V C -0.478 175.582 176.094 -0.056 0.000 1.052 153 V CA -0.807 61.452 62.300 -0.069 0.000 0.885 153 V CB 1.287 33.071 31.823 -0.065 0.000 0.999 153 V HN 1.053 nan 8.190 nan 0.000 0.424 154 N N 2.300 120.966 118.700 -0.057 0.000 2.747 154 N HA -0.156 4.585 4.740 0.001 0.000 0.249 154 N C -0.675 174.810 175.510 -0.041 0.000 1.107 154 N CA 0.753 53.775 53.050 -0.047 0.000 0.707 154 N CB -0.874 37.590 38.487 -0.038 0.000 1.054 154 N HN 0.578 nan 8.380 nan 0.000 0.555 155 L N 0.458 121.655 121.223 -0.044 0.000 2.334 155 L HA 0.569 4.910 4.340 0.001 0.000 0.270 155 L C -1.721 175.124 176.870 -0.040 0.000 1.018 155 L CA -1.833 52.984 54.840 -0.038 0.000 0.811 155 L CB 1.342 43.381 42.059 -0.034 0.000 1.271 155 L HN -0.175 nan 8.230 nan 0.000 0.443 156 P HA 0.082 nan 4.420 nan 0.000 0.269 156 P C -0.998 176.279 177.300 -0.038 0.000 1.209 156 P CA 0.011 63.089 63.100 -0.036 0.000 0.776 156 P CB 0.954 32.637 31.700 -0.029 0.000 0.876 157 V N 0.322 120.211 119.914 -0.043 0.000 3.040 157 V HA 0.556 4.676 4.120 0.001 0.000 0.312 157 V C -0.480 175.590 176.094 -0.041 0.000 1.115 157 V CA -1.127 61.146 62.300 -0.045 0.000 0.998 157 V CB 2.286 34.073 31.823 -0.060 0.000 1.042 157 V HN 0.197 nan 8.190 nan 0.000 0.433 158 I N 2.333 122.882 120.570 -0.036 0.000 2.315 158 I HA 0.519 4.690 4.170 0.001 0.000 0.291 158 I C -0.086 176.008 176.117 -0.039 0.000 1.006 158 I CA -0.157 61.123 61.300 -0.033 0.000 1.265 158 I CB 0.788 38.774 38.000 -0.023 0.000 1.387 158 I HN 0.921 nan 8.210 nan 0.000 0.475 159 C N 4.970 124.245 119.300 -0.043 0.000 2.397 159 C HA 0.646 5.107 4.460 0.001 0.000 0.325 159 C C 1.064 176.030 174.990 -0.040 0.000 1.201 159 C CA 0.281 59.270 59.018 -0.047 0.000 1.377 159 C CB 0.215 27.919 27.740 -0.061 0.000 2.038 159 C HN 1.132 nan 8.230 nan 0.000 0.457 160 G N 4.019 112.801 108.800 -0.029 0.000 2.283 160 G HA2 0.120 4.080 3.960 0.001 0.000 0.280 160 G HA3 0.120 4.080 3.960 0.001 0.000 0.280 160 G C 1.264 176.150 174.900 -0.024 0.000 1.029 160 G CA 1.267 46.353 45.100 -0.023 0.000 0.840 160 G HN 2.749 nan 8.290 nan 0.000 0.505 161 G N -2.383 106.405 108.800 -0.021 0.000 2.162 161 G HA2 -0.217 3.744 3.960 0.001 0.000 0.260 161 G HA3 -0.217 3.744 3.960 0.001 0.000 0.260 161 G C 0.161 175.049 174.900 -0.020 0.000 0.976 161 G CA 1.074 46.163 45.100 -0.017 0.000 0.655 161 G HN 1.135 nan 8.290 nan 0.000 0.533 162 Q N -0.631 119.153 119.800 -0.027 0.000 2.342 162 Q HA 0.614 4.954 4.340 0.001 0.000 0.267 162 Q C -0.131 175.851 176.000 -0.030 0.000 1.038 162 Q CA -1.037 54.749 55.803 -0.027 0.000 0.832 162 Q CB 2.260 30.978 28.738 -0.034 0.000 1.323 162 Q HN 0.407 nan 8.270 nan 0.000 0.448 163 L N 3.314 124.522 121.223 -0.026 0.000 2.410 163 L HA 0.213 4.554 4.340 0.001 0.000 0.273 163 L C -0.887 175.962 176.870 -0.035 0.000 1.152 163 L CA 0.428 55.251 54.840 -0.028 0.000 0.855 163 L CB 0.269 42.315 42.059 -0.023 0.000 1.129 163 L HN 0.396 nan 8.230 nan 0.000 0.463 164 I N 5.187 125.732 120.570 -0.041 0.000 2.410 164 I HA 0.356 4.527 4.170 0.001 0.000 0.286 164 I C -0.395 175.696 176.117 -0.044 0.000 1.009 164 I CA -0.594 60.678 61.300 -0.047 0.000 1.111 164 I CB 1.112 39.077 38.000 -0.059 0.000 1.262 164 I HN 0.587 nan 8.210 nan 0.000 0.443 165 N N 7.565 126.241 118.700 -0.040 0.000 2.509 165 N HA 0.370 5.111 4.740 0.001 0.000 0.287 165 N C -2.461 173.025 175.510 -0.040 0.000 1.121 165 N CA -1.242 51.786 53.050 -0.037 0.000 0.977 165 N CB 1.221 39.690 38.487 -0.030 0.000 1.167 165 N HN 0.292 nan 8.380 nan 0.000 0.476 166 P HA 0.031 nan 4.420 nan 0.000 0.265 166 P C 0.749 178.029 177.300 -0.033 0.000 1.193 166 P CA 0.550 63.627 63.100 -0.039 0.000 0.765 166 P CB 0.453 32.132 31.700 -0.036 0.000 0.823 167 G N 2.013 110.793 108.800 -0.034 0.000 2.199 167 G HA2 -0.189 3.771 3.960 0.001 0.000 0.254 167 G HA3 -0.189 3.771 3.960 0.001 0.000 0.254 167 G C 0.054 174.934 174.900 -0.032 0.000 0.982 167 G CA -0.123 44.959 45.100 -0.029 0.000 0.632 167 G HN 0.507 nan 8.290 nan 0.000 0.529 168 D N 0.278 120.655 120.400 -0.037 0.000 2.378 168 D HA 0.420 5.061 4.640 0.001 0.000 0.238 168 D C 1.110 177.382 176.300 -0.047 0.000 1.180 168 D CA 0.171 54.147 54.000 -0.040 0.000 0.895 168 D CB 0.616 41.390 40.800 -0.043 0.000 1.192 168 D HN 0.350 nan 8.370 nan 0.000 0.438 169 I N 1.093 121.633 120.570 -0.049 0.000 2.331 169 I HA 0.149 4.319 4.170 0.001 0.000 0.292 169 I C 0.045 176.115 176.117 -0.078 0.000 0.998 169 I CA -0.903 60.362 61.300 -0.058 0.000 1.267 169 I CB 1.300 39.270 38.000 -0.050 0.000 1.386 169 I HN 0.025 nan 8.210 nan 0.000 0.476 170 V N 5.149 125.001 119.914 -0.102 0.000 2.435 170 V HA 0.616 4.736 4.120 0.001 0.000 0.290 170 V C -0.309 175.676 176.094 -0.181 0.000 1.030 170 V CA -0.571 61.642 62.300 -0.145 0.000 0.881 170 V CB 1.490 33.213 31.823 -0.167 0.000 0.983 170 V HN 0.411 nan 8.190 nan 0.000 0.445 171 V N 4.040 123.834 119.914 -0.199 0.000 2.459 171 V HA 0.928 5.049 4.120 0.001 0.000 0.295 171 V C 0.414 176.302 176.094 -0.343 0.000 1.029 171 V CA 0.073 62.244 62.300 -0.215 0.000 0.874 171 V CB 1.329 33.073 31.823 -0.132 0.000 0.985 171 V HN 1.398 nan 8.190 nan 0.000 0.438 172 A N 3.948 126.488 122.820 -0.466 0.000 2.455 172 A HA 0.935 5.256 4.320 0.001 0.000 0.300 172 A C -1.084 176.256 177.584 -0.406 0.000 1.040 172 A CA -0.450 51.090 52.037 -0.829 0.000 0.697 172 A CB 1.851 19.722 19.000 -1.881 0.000 1.265 172 A HN 0.938 nan 8.150 nan 0.000 0.407 173 D N -0.259 120.108 120.400 -0.055 0.000 2.946 173 D HA 0.226 4.866 4.640 0.001 0.000 0.337 173 D C -0.352 176.205 176.300 0.429 0.000 1.332 173 D CA -0.321 53.850 54.000 0.285 0.000 0.935 173 D CB -0.137 40.726 40.800 0.105 0.000 1.440 173 D HN 0.155 nan 8.370 nan 0.000 0.540 174 D N -0.635 119.911 120.400 0.244 0.000 2.310 174 D HA -0.074 4.566 4.640 0.001 0.000 0.212 174 D C 0.453 176.839 176.300 0.143 0.000 0.965 174 D CA 0.923 55.025 54.000 0.169 0.000 0.879 174 D CB 0.129 40.978 40.800 0.081 0.000 0.921 174 D HN 0.330 nan 8.370 nan 0.000 0.510 175 D N -0.285 120.186 120.400 0.120 0.000 2.305 175 D HA 0.140 4.781 4.640 0.001 0.000 0.206 175 D C 1.446 177.786 176.300 0.066 0.000 0.974 175 D CA 0.660 54.701 54.000 0.068 0.000 0.871 175 D CB 1.184 42.003 40.800 0.031 0.000 0.947 175 D HN 0.262 nan 8.370 nan 0.000 0.516 176 G N -0.914 107.946 108.800 0.099 0.000 2.403 176 G HA2 0.235 4.196 3.960 0.001 0.000 0.223 176 G HA3 0.235 4.196 3.960 0.001 0.000 0.223 176 G C -1.805 173.014 174.900 -0.135 0.000 1.287 176 G CA -0.344 44.781 45.100 0.042 0.000 0.982 176 G HN -0.000 nan 8.290 nan 0.000 0.471 177 V N -0.328 119.472 119.914 -0.189 0.000 2.733 177 V HA 0.758 4.879 4.120 0.001 0.000 0.306 177 V C -0.711 175.265 176.094 -0.197 0.000 1.084 177 V CA -0.648 61.474 62.300 -0.296 0.000 0.905 177 V CB 1.385 33.005 31.823 -0.340 0.000 1.010 177 V HN 1.386 nan 8.190 nan 0.000 0.424 178 V N 4.832 124.639 119.914 -0.179 0.000 2.735 178 V HA 0.744 4.864 4.120 0.001 0.000 0.310 178 V C -0.915 175.119 176.094 -0.099 0.000 1.061 178 V CA -0.556 61.677 62.300 -0.110 0.000 0.913 178 V CB 2.383 34.173 31.823 -0.054 0.000 1.005 178 V HN 0.782 nan 8.190 nan 0.000 0.428 179 V N 7.118 126.992 119.914 -0.067 0.000 2.472 179 V HA 0.658 4.778 4.120 0.001 0.000 0.290 179 V C -0.592 175.481 176.094 -0.036 0.000 1.037 179 V CA 0.001 62.265 62.300 -0.061 0.000 0.908 179 V CB 1.867 33.656 31.823 -0.057 0.000 0.985 179 V HN 0.742 nan 8.190 nan 0.000 0.454 180 V N 7.992 127.881 119.914 -0.041 0.000 2.384 180 V HA 0.577 4.697 4.120 0.001 0.000 0.287 180 V C 0.120 176.195 176.094 -0.031 0.000 1.020 180 V CA -1.007 61.275 62.300 -0.031 0.000 0.850 180 V CB 1.626 33.429 31.823 -0.032 0.000 0.987 180 V HN 0.849 nan 8.190 nan 0.000 0.436 181 R N 3.089 123.574 120.500 -0.026 0.000 2.570 181 R HA 0.111 4.451 4.340 0.001 0.000 0.277 181 R C 1.489 177.775 176.300 -0.024 0.000 1.039 181 R CA 0.057 56.142 56.100 -0.025 0.000 1.065 181 R CB 0.044 30.331 30.300 -0.021 0.000 0.964 181 R HN 0.683 nan 8.270 nan 0.000 0.428 182 R N 1.811 122.297 120.500 -0.025 0.000 2.103 182 R HA -0.177 4.163 4.340 0.001 0.000 0.242 182 R C 0.419 176.707 176.300 -0.019 0.000 1.142 182 R CA 1.905 57.991 56.100 -0.023 0.000 0.960 182 R CB 0.136 30.423 30.300 -0.022 0.000 0.858 182 R HN 0.534 nan 8.270 nan 0.000 0.439 183 D N 0.028 120.417 120.400 -0.018 0.000 2.348 183 D HA -0.088 4.553 4.640 0.001 0.000 0.216 183 D C 0.702 176.993 176.300 -0.016 0.000 0.970 183 D CA 0.935 54.925 54.000 -0.016 0.000 0.889 183 D CB 0.145 40.937 40.800 -0.015 0.000 0.912 183 D HN 0.497 nan 8.370 nan 0.000 0.524 184 E N -0.278 119.911 120.200 -0.017 0.000 2.481 184 E HA 0.024 4.375 4.350 0.001 0.000 0.198 184 E C 1.625 178.214 176.600 -0.018 0.000 1.027 184 E CA -0.275 56.115 56.400 -0.018 0.000 0.900 184 E CB 0.334 30.022 29.700 -0.019 0.000 0.993 184 E HN 0.131 nan 8.360 nan 0.000 0.482 185 C N 1.406 120.695 119.300 -0.018 0.000 2.413 185 C HA -0.199 4.262 4.460 0.001 0.000 0.276 185 C C 2.560 177.540 174.990 -0.017 0.000 1.236 185 C CA 1.531 60.537 59.018 -0.019 0.000 1.735 185 C CB -0.430 27.298 27.740 -0.019 0.000 2.031 185 C HN 0.531 nan 8.230 nan 0.000 0.474 186 E N 0.520 120.712 120.200 -0.015 0.000 2.031 186 E HA -0.201 4.149 4.350 0.001 0.000 0.193 186 E C 2.299 178.891 176.600 -0.013 0.000 0.994 186 E CA 2.029 58.422 56.400 -0.013 0.000 0.800 186 E CB -0.129 29.564 29.700 -0.011 0.000 0.752 186 E HN 0.864 nan 8.360 nan 0.000 0.447 187 S N -0.361 115.331 115.700 -0.014 0.000 2.368 187 S HA -0.134 4.337 4.470 0.001 0.000 0.225 187 S C 2.133 176.724 174.600 -0.016 0.000 1.030 187 S CA 1.627 59.818 58.200 -0.014 0.000 0.999 187 S CB -0.714 62.477 63.200 -0.015 0.000 0.844 187 S HN 0.202 nan 8.310 nan 0.000 0.459 188 T N 2.812 117.355 114.554 -0.017 0.000 2.777 188 T HA 0.051 4.402 4.350 0.001 0.000 0.266 188 T C 1.688 176.378 174.700 -0.016 0.000 1.040 188 T CA 1.265 63.354 62.100 -0.019 0.000 1.141 188 T CB -0.582 68.274 68.868 -0.020 0.000 0.868 188 T HN 0.273 nan 8.240 nan 0.000 0.444 189 L N 1.476 122.690 121.223 -0.015 0.000 2.012 189 L HA -0.038 4.303 4.340 0.001 0.000 0.210 189 L C 2.444 179.308 176.870 -0.010 0.000 1.073 189 L CA 1.579 56.411 54.840 -0.012 0.000 0.748 189 L CB -0.939 41.112 42.059 -0.012 0.000 0.891 189 L HN 0.078 nan 8.230 nan 0.000 0.431 190 V N 0.123 120.031 119.914 -0.010 0.000 2.295 190 V HA -0.297 3.824 4.120 0.001 0.000 0.246 190 V C 2.812 178.902 176.094 -0.008 0.000 1.049 190 V CA 1.704 64.000 62.300 -0.008 0.000 1.024 190 V CB -1.372 30.446 31.823 -0.008 0.000 0.648 190 V HN 0.620 nan 8.190 nan 0.000 0.447 191 A N -0.184 122.629 122.820 -0.010 0.000 1.933 191 A HA -0.107 4.213 4.320 0.001 0.000 0.218 191 A C 2.392 179.971 177.584 -0.009 0.000 1.175 191 A CA 2.099 54.130 52.037 -0.011 0.000 0.628 191 A CB -0.703 18.286 19.000 -0.017 0.000 0.814 191 A HN 0.577 nan 8.150 nan 0.000 0.444 192 A N -0.239 122.576 122.820 -0.009 0.000 1.898 192 A HA 0.231 4.552 4.320 0.001 0.000 0.216 192 A C 2.490 180.074 177.584 -0.001 0.000 1.181 192 A CA 1.863 53.898 52.037 -0.005 0.000 0.620 192 A CB -0.948 18.049 19.000 -0.006 0.000 0.819 192 A HN 1.008 nan 8.150 nan 0.000 0.442 193 A N -0.108 122.711 122.820 -0.002 0.000 1.902 193 A HA -0.161 4.160 4.320 0.001 0.000 0.217 193 A C 1.894 179.479 177.584 0.002 0.000 1.181 193 A CA 1.650 53.688 52.037 0.000 0.000 0.623 193 A CB -0.526 18.474 19.000 -0.001 0.000 0.818 193 A HN 0.628 nan 8.150 nan 0.000 0.443 194 E N -0.760 119.440 120.200 0.001 0.000 2.058 194 E HA -0.233 4.118 4.350 0.001 0.000 0.194 194 E C 2.313 178.917 176.600 0.007 0.000 0.997 194 E CA 1.343 57.745 56.400 0.003 0.000 0.801 194 E CB -0.193 29.508 29.700 0.001 0.000 0.746 194 E HN 0.611 nan 8.360 nan 0.000 0.450 195 R N 0.648 121.152 120.500 0.008 0.000 2.083 195 R HA -0.165 4.176 4.340 0.001 0.000 0.237 195 R C 2.272 178.584 176.300 0.019 0.000 1.137 195 R CA 1.403 57.512 56.100 0.015 0.000 0.951 195 R CB -0.236 30.070 30.300 0.010 0.000 0.851 195 R HN 0.158 nan 8.270 nan 0.000 0.434 196 A N 0.206 123.034 122.820 0.014 0.000 1.908 196 A HA -0.087 4.233 4.320 0.001 0.000 0.218 196 A C 2.357 179.949 177.584 0.014 0.000 1.181 196 A CA 1.772 53.818 52.037 0.015 0.000 0.627 196 A CB -1.269 17.737 19.000 0.010 0.000 0.818 196 A HN 0.602 nan 8.150 nan 0.000 0.445 197 G N -0.216 108.590 108.800 0.010 0.000 2.421 197 G HA2 -0.165 3.796 3.960 0.001 0.000 0.216 197 G HA3 -0.165 3.796 3.960 0.001 0.000 0.216 197 G C 1.574 176.479 174.900 0.008 0.000 1.171 197 G CA 1.066 46.170 45.100 0.007 0.000 0.775 197 G HN 0.427 nan 8.290 nan 0.000 0.543 198 L N 0.106 121.337 121.223 0.013 0.000 2.017 198 L HA -0.072 4.269 4.340 0.001 0.000 0.208 198 L C 2.928 179.812 176.870 0.023 0.000 1.073 198 L CA 1.365 56.214 54.840 0.016 0.000 0.745 198 L CB -0.384 41.692 42.059 0.029 0.000 0.894 198 L HN 0.272 nan 8.230 nan 0.000 0.432 199 E N -0.427 119.794 120.200 0.035 0.000 2.153 199 E HA -0.265 4.085 4.350 0.001 0.000 0.194 199 E C 2.023 178.641 176.600 0.030 0.000 0.988 199 E CA 1.113 57.541 56.400 0.047 0.000 0.811 199 E CB 0.029 29.758 29.700 0.048 0.000 0.746 199 E HN 0.345 nan 8.360 nan 0.000 0.466 200 E N 1.545 121.756 120.200 0.018 0.000 2.072 200 E HA -0.201 4.150 4.350 0.001 0.000 0.191 200 E C 1.863 178.464 176.600 0.002 0.000 0.985 200 E CA 1.182 57.589 56.400 0.011 0.000 0.801 200 E CB -0.057 29.648 29.700 0.008 0.000 0.750 200 E HN 0.225 nan 8.360 nan 0.000 0.452 201 E N -0.076 120.121 120.200 -0.005 0.000 2.051 201 E HA -0.221 4.130 4.350 0.001 0.000 0.192 201 E C 1.699 178.281 176.600 -0.030 0.000 0.991 201 E CA 1.142 57.531 56.400 -0.018 0.000 0.799 201 E CB 0.056 29.740 29.700 -0.025 0.000 0.748 201 E HN 0.053 nan 8.360 nan 0.000 0.449 202 K N 0.614 120.995 120.400 -0.032 0.000 2.057 202 K HA -0.175 4.146 4.320 0.001 0.000 0.207 202 K C 2.243 178.835 176.600 -0.013 0.000 1.049 202 K CA 1.020 57.276 56.287 -0.052 0.000 0.931 202 K CB -0.567 31.917 32.500 -0.027 0.000 0.714 202 K HN 0.153 nan 8.250 nan 0.000 0.440 203 R N 1.009 121.516 120.500 0.012 0.000 2.091 203 R HA -0.086 4.255 4.340 0.001 0.000 0.238 203 R C 2.440 178.745 176.300 0.007 0.000 1.136 203 R CA 1.171 57.282 56.100 0.019 0.000 0.959 203 R CB -0.270 30.043 30.300 0.022 0.000 0.856 203 R HN 0.097 nan 8.270 nan 0.000 0.437 204 L N -0.053 121.169 121.223 -0.002 0.000 2.046 204 L HA -0.163 4.178 4.340 0.001 0.000 0.208 204 L C 2.708 179.572 176.870 -0.011 0.000 1.077 204 L CA 1.506 56.343 54.840 -0.005 0.000 0.747 204 L CB -0.356 41.698 42.059 -0.008 0.000 0.896 204 L HN 0.201 nan 8.230 nan 0.000 0.432 205 R N -0.081 120.405 120.500 -0.022 0.000 2.075 205 R HA -0.109 4.231 4.340 0.001 0.000 0.232 205 R C 2.305 178.594 176.300 -0.018 0.000 1.126 205 R CA 1.141 57.222 56.100 -0.031 0.000 0.963 205 R CB -0.405 29.859 30.300 -0.060 0.000 0.858 205 R HN 0.280 nan 8.270 nan 0.000 0.435 206 L N 0.159 121.378 121.223 -0.008 0.000 2.046 206 L HA -0.136 4.205 4.340 0.001 0.000 0.208 206 L C 2.659 179.537 176.870 0.013 0.000 1.077 206 L CA 1.201 56.048 54.840 0.012 0.000 0.747 206 L CB -0.543 41.536 42.059 0.035 0.000 0.896 206 L HN 0.253 nan 8.230 nan 0.000 0.432 207 A N 0.002 122.828 122.820 0.010 0.000 1.933 207 A HA -0.126 4.195 4.320 0.001 0.000 0.218 207 A C 2.463 180.050 177.584 0.005 0.000 1.175 207 A CA 1.563 53.605 52.037 0.009 0.000 0.628 207 A CB -0.618 18.387 19.000 0.008 0.000 0.814 207 A HN 0.393 nan 8.150 nan 0.000 0.444 208 A N -1.975 120.845 122.820 0.001 0.000 2.121 208 A HA 0.349 4.670 4.320 0.001 0.000 0.218 208 A C 1.888 179.472 177.584 0.000 0.000 1.154 208 A CA 1.578 53.614 52.037 -0.001 0.000 0.679 208 A CB -0.749 18.247 19.000 -0.006 0.000 0.795 208 A HN 1.872 nan 8.150 nan 0.000 0.458 209 G N -1.174 107.627 108.800 0.003 0.000 2.168 209 G HA2 -0.167 3.793 3.960 0.001 0.000 0.197 209 G HA3 -0.167 3.793 3.960 0.001 0.000 0.197 209 G C -0.200 174.703 174.900 0.005 0.000 0.997 209 G CA 0.066 45.170 45.100 0.006 0.000 0.658 209 G HN 0.567 nan 8.290 nan 0.000 0.513 210 E N 0.355 120.554 120.200 -0.001 0.000 2.384 210 E HA 0.414 4.765 4.350 0.001 0.000 0.266 210 E C 0.570 177.175 176.600 0.007 0.000 1.012 210 E CA -0.117 56.280 56.400 -0.006 0.000 0.901 210 E CB 0.941 30.627 29.700 -0.024 0.000 0.967 210 E HN 0.376 nan 8.360 nan 0.000 0.435 211 L N 1.906 123.139 121.223 0.016 0.000 2.371 211 L HA 0.140 4.480 4.340 0.001 0.000 0.272 211 L C 1.736 178.643 176.870 0.060 0.000 1.124 211 L CA -0.162 54.702 54.840 0.041 0.000 0.816 211 L CB 0.856 42.940 42.059 0.042 0.000 1.129 211 L HN 0.787 nan 8.230 nan 0.000 0.448 212 G N 2.835 111.708 108.800 0.121 0.000 2.442 212 G HA2 -0.201 3.760 3.960 0.001 0.000 0.219 212 G HA3 -0.201 3.760 3.960 0.001 0.000 0.219 212 G C 1.352 176.410 174.900 0.263 0.000 1.141 212 G CA 0.451 45.708 45.100 0.262 0.000 0.763 212 G HN 0.576 nan 8.290 nan 0.000 0.554 213 L N 0.413 121.730 121.223 0.156 0.000 2.081 213 L HA -0.127 4.213 4.340 0.001 0.000 0.212 213 L C 2.425 179.351 176.870 0.094 0.000 1.080 213 L CA 1.494 56.407 54.840 0.122 0.000 0.754 213 L CB -0.307 41.806 42.059 0.091 0.000 0.893 213 L HN 0.186 nan 8.230 nan 0.000 0.433 214 D N -0.250 120.186 120.400 0.060 0.000 2.149 214 D HA -0.038 4.602 4.640 0.001 0.000 0.206 214 D C 2.342 178.638 176.300 -0.007 0.000 0.967 214 D CA 0.881 54.894 54.000 0.022 0.000 0.848 214 D CB 0.079 40.881 40.800 0.004 0.000 0.998 214 D HN 0.287 nan 8.370 nan 0.000 0.474 215 I N 0.416 120.957 120.570 -0.049 0.000 2.127 215 I HA -0.305 3.866 4.170 0.001 0.000 0.241 215 I C 1.811 177.792 176.117 -0.227 0.000 1.075 215 I CA 1.349 62.531 61.300 -0.197 0.000 1.334 215 I CB -0.272 37.499 38.000 -0.381 0.000 1.040 215 I HN 0.001 nan 8.210 nan 0.000 0.405 216 Y N 1.025 121.329 120.300 0.007 0.000 2.490 216 Y HA 0.095 4.646 4.550 0.001 0.000 0.281 216 Y C 0.445 176.349 175.900 0.007 0.000 1.174 216 Y CA -0.287 57.817 58.100 0.006 0.000 1.295 216 Y CB -0.111 38.354 38.460 0.008 0.000 1.062 216 Y HN -0.008 nan 8.280 nan 0.000 0.522 217 K N -0.089 120.379 120.400 0.113 0.000 3.393 217 K HA -0.238 4.083 4.320 0.001 0.000 0.272 217 K C 0.195 176.844 176.600 0.081 0.000 1.004 217 K CA 0.872 57.203 56.287 0.072 0.000 0.764 217 K CB -1.981 30.547 32.500 0.048 0.000 1.373 217 K HN 0.570 nan 8.250 nan 0.000 0.458 218 M N -1.123 118.532 119.600 0.092 0.000 2.516 218 M HA 0.062 4.542 4.480 0.001 0.000 0.259 218 M C 1.914 178.251 176.300 0.062 0.000 1.146 218 M CA 0.480 55.826 55.300 0.076 0.000 1.122 218 M CB 0.066 32.715 32.600 0.083 0.000 1.341 218 M HN 0.168 nan 8.290 nan 0.000 0.478 219 R N 0.944 121.480 120.500 0.060 0.000 2.096 219 R HA -0.135 4.206 4.340 0.001 0.000 0.235 219 R C 1.815 178.146 176.300 0.051 0.000 1.127 219 R CA 1.383 57.519 56.100 0.059 0.000 0.968 219 R CB -0.215 30.108 30.300 0.039 0.000 0.861 219 R HN 0.312 nan 8.270 nan 0.000 0.440 220 E N 0.059 120.282 120.200 0.038 0.000 2.072 220 E HA -0.107 4.243 4.350 0.001 0.000 0.190 220 E C 1.889 178.509 176.600 0.033 0.000 0.982 220 E CA 0.861 57.280 56.400 0.031 0.000 0.803 220 E CB -0.096 29.618 29.700 0.023 0.000 0.755 220 E HN 0.154 nan 8.360 nan 0.000 0.453 221 R N 0.263 120.783 120.500 0.033 0.000 2.115 221 R HA -0.039 4.302 4.340 0.001 0.000 0.230 221 R C 2.088 178.406 176.300 0.030 0.000 1.111 221 R CA 0.769 56.886 56.100 0.028 0.000 0.976 221 R CB -0.182 30.134 30.300 0.025 0.000 0.870 221 R HN 0.198 nan 8.270 nan 0.000 0.445 222 L N 0.390 121.637 121.223 0.042 0.000 2.056 222 L HA -0.160 4.181 4.340 0.001 0.000 0.207 222 L C 2.581 179.482 176.870 0.053 0.000 1.078 222 L CA 1.586 56.454 54.840 0.047 0.000 0.749 222 L CB -0.435 41.666 42.059 0.071 0.000 0.901 222 L HN 0.321 nan 8.230 nan 0.000 0.433 223 E N 0.210 120.448 120.200 0.064 0.000 2.077 223 E HA -0.256 4.095 4.350 0.001 0.000 0.193 223 E C 2.196 178.820 176.600 0.039 0.000 0.989 223 E CA 1.193 57.631 56.400 0.062 0.000 0.800 223 E CB -0.008 29.727 29.700 0.058 0.000 0.746 223 E HN 0.467 nan 8.360 nan 0.000 0.452 224 A N 1.124 123.962 122.820 0.030 0.000 1.972 224 A HA -0.148 4.173 4.320 0.001 0.000 0.219 224 A C 2.043 179.637 177.584 0.017 0.000 1.169 224 A CA 1.133 53.183 52.037 0.021 0.000 0.635 224 A CB -0.262 18.748 19.000 0.018 0.000 0.810 224 A HN 0.038 nan 8.150 nan 0.000 0.446 225 K N -1.486 118.924 120.400 0.016 0.000 2.288 225 K HA 0.013 4.333 4.320 0.001 0.000 0.201 225 K C 1.078 177.683 176.600 0.008 0.000 1.048 225 K CA 0.912 57.205 56.287 0.009 0.000 0.956 225 K CB -0.173 32.331 32.500 0.006 0.000 0.746 225 K HN 0.835 nan 8.250 nan 0.000 0.461 226 G N 1.325 110.134 108.800 0.014 0.000 2.145 226 G HA2 -0.183 3.777 3.960 0.001 0.000 0.145 226 G HA3 -0.183 3.777 3.960 0.001 0.000 0.145 226 G C -0.414 174.492 174.900 0.009 0.000 1.017 226 G CA -0.279 44.829 45.100 0.013 0.000 0.682 226 G HN 0.177 nan 8.290 nan 0.000 0.504 227 L N 1.679 122.910 121.223 0.014 0.000 2.462 227 L HA 0.645 4.986 4.340 0.001 0.000 0.272 227 L C 0.393 177.276 176.870 0.020 0.000 1.166 227 L CA -0.115 54.718 54.840 -0.013 0.000 0.880 227 L CB 0.270 42.324 42.059 -0.008 0.000 1.142 227 L HN 0.205 nan 8.230 nan 0.000 0.473 228 R N 4.770 125.246 120.500 -0.039 0.000 2.534 228 R HA 0.334 4.674 4.340 0.001 0.000 0.301 228 R C -1.440 174.834 176.300 -0.045 0.000 0.961 228 R CA -0.641 55.475 56.100 0.027 0.000 0.871 228 R CB 1.410 31.720 30.300 0.016 0.000 1.170 228 R HN 0.481 nan 8.270 nan 0.000 0.446 229 Y N 1.189 121.491 120.300 0.003 0.000 2.323 229 Y HA 0.374 4.925 4.550 0.001 0.000 0.331 229 Y C 0.751 176.653 175.900 0.003 0.000 1.092 229 Y CA -0.564 57.538 58.100 0.003 0.000 1.150 229 Y CB 1.729 40.191 38.460 0.004 0.000 1.200 229 Y HN 0.288 nan 8.280 nan 0.000 0.472 230 V N -0.836 119.150 119.914 0.119 0.000 2.823 230 V HA 0.513 4.634 4.120 0.001 0.000 0.312 230 V C -0.102 176.040 176.094 0.080 0.000 1.072 230 V CA -0.865 61.483 62.300 0.080 0.000 0.937 230 V CB 2.198 34.043 31.823 0.036 0.000 1.013 230 V HN 0.647 nan 8.190 nan 0.000 0.430 231 D N 1.470 121.906 120.400 0.061 0.000 2.103 231 D HA 0.027 4.667 4.640 0.001 0.000 0.199 231 D C 0.382 176.704 176.300 0.037 0.000 0.978 231 D CA 1.678 55.708 54.000 0.051 0.000 0.829 231 D CB 0.115 40.937 40.800 0.036 0.000 0.981 231 D HN 0.732 nan 8.370 nan 0.000 0.464 232 N N -0.081 118.636 118.700 0.027 0.000 2.240 232 N HA 0.191 4.932 4.740 0.001 0.000 0.302 232 N C 0.669 176.187 175.510 0.013 0.000 1.106 232 N CA -0.439 52.622 53.050 0.018 0.000 0.778 232 N CB 2.733 41.229 38.487 0.015 0.000 1.431 232 N HN -0.102 nan 8.380 nan 0.000 0.479 233 I N 1.175 121.750 120.570 0.008 0.000 2.614 233 I HA -0.203 3.968 4.170 0.001 0.000 0.258 233 I C 1.192 177.311 176.117 0.003 0.000 1.189 233 I CA 1.408 62.710 61.300 0.003 0.000 1.462 233 I CB 0.315 38.316 38.000 0.001 0.000 1.092 233 I HN 0.489 nan 8.210 nan 0.000 0.442 234 E N 0.767 120.970 120.200 0.005 0.000 2.338 234 E HA -0.204 4.147 4.350 0.001 0.000 0.197 234 E C 1.530 178.133 176.600 0.006 0.000 1.007 234 E CA 0.909 57.312 56.400 0.005 0.000 0.849 234 E CB -0.167 29.536 29.700 0.005 0.000 0.774 234 E HN 0.493 nan 8.360 nan 0.000 0.506 235 D N 0.027 120.432 120.400 0.008 0.000 2.178 235 D HA -0.079 4.562 4.640 0.001 0.000 0.201 235 D C 0.746 177.050 176.300 0.007 0.000 0.980 235 D CA 0.683 54.688 54.000 0.009 0.000 0.842 235 D CB 0.032 40.840 40.800 0.014 0.000 0.948 235 D HN 0.196 nan 8.370 nan 0.000 0.472 236 L N 0.000 121.225 121.223 0.004 0.000 2.949 236 L HA 0.000 4.341 4.340 0.001 0.000 0.249 236 L CA 0.000 54.840 54.840 0.001 0.000 0.813 236 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502