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 2j8y_1_C DATA FIRST_RESID 11 DATA SEQUENCE LPPERPLTNL QQQIQQLVSR QPNLTAGLYF FNLDSGASLN VGGDQVFPAA DATA SEQUENCE STIKFPILVA FFKAVDEGRV TLQERLTMRP DLIAPEAGTL QYQKPNSQYA DATA SEQUENCE ALEVAELMIT ISDNTATNMI IDRLGGAAEL NQQFQEWGLE NTVINNPLPD DATA SEQUENCE MKGTNTTSPR DLATLMLKIG QGEILSPRSR DRLLDIMRRT VTNTLLPAGL DATA SEQUENCE GKGATIAHKT GDIGIVVGDA GMVDMPNGQR YVAAMMVKRP YNDPRGSELI DATA SEQUENCE RQVSRMVYQA FEKL 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.943 176.870 0.122 0.000 1.165 11 L CA 0.000 54.909 54.840 0.116 0.000 0.813 11 L CB 0.000 42.133 42.059 0.124 0.000 0.961 12 P HA 0.457 nan 4.420 nan 0.000 0.274 12 P C -2.740 174.655 177.300 0.157 0.000 1.237 12 P CA -1.022 62.138 63.100 0.100 0.000 0.793 12 P CB -0.097 31.624 31.700 0.036 0.000 0.977 13 P HA 0.056 nan 4.420 nan 0.000 0.268 13 P C 0.030 177.433 177.300 0.172 0.000 1.205 13 P CA 0.046 63.216 63.100 0.118 0.000 0.771 13 P CB 0.634 32.377 31.700 0.070 0.000 0.858 14 E N 2.731 123.066 120.200 0.224 0.000 2.452 14 E HA -0.059 4.292 4.350 0.002 0.000 0.261 14 E C -0.493 176.200 176.600 0.155 0.000 0.987 14 E CA 0.101 56.676 56.400 0.291 0.000 0.926 14 E CB 0.266 30.120 29.700 0.256 0.000 0.934 14 E HN 0.282 nan 8.360 nan 0.000 0.452 15 R N 5.178 125.749 120.500 0.119 0.000 2.487 15 R HA 0.287 4.629 4.340 0.002 0.000 0.288 15 R C -2.498 173.837 176.300 0.057 0.000 1.394 15 R CA -1.866 54.270 56.100 0.060 0.000 1.155 15 R CB 1.452 31.761 30.300 0.015 0.000 1.156 15 R HN 0.416 nan 8.270 nan 0.000 0.553 16 P HA -0.054 nan 4.420 nan 0.000 0.265 16 P C -0.414 176.906 177.300 0.033 0.000 1.193 16 P CA 0.074 63.211 63.100 0.062 0.000 0.765 16 P CB 0.681 32.420 31.700 0.065 0.000 0.823 17 L N 3.624 124.860 121.223 0.022 0.000 2.401 17 L HA 0.063 4.405 4.340 0.002 0.000 0.283 17 L C 1.522 178.384 176.870 -0.014 0.000 1.151 17 L CA 0.022 54.860 54.840 -0.003 0.000 0.942 17 L CB -0.384 41.662 42.059 -0.022 0.000 1.283 17 L HN 0.472 nan 8.230 nan 0.000 0.442 18 T N 0.635 115.185 114.554 -0.006 0.000 2.652 18 T HA -0.169 4.183 4.350 0.002 0.000 0.267 18 T C 1.699 176.390 174.700 -0.015 0.000 1.039 18 T CA 1.555 63.653 62.100 -0.004 0.000 1.153 18 T CB -0.047 68.822 68.868 0.001 0.000 0.863 18 T HN 0.530 nan 8.240 nan 0.000 0.428 19 N N 1.129 119.814 118.700 -0.024 0.000 2.120 19 N HA -0.025 4.716 4.740 0.002 0.000 0.188 19 N C 1.751 177.234 175.510 -0.047 0.000 1.024 19 N CA 0.654 53.685 53.050 -0.032 0.000 0.852 19 N CB -0.718 37.749 38.487 -0.033 0.000 1.003 19 N HN 0.174 nan 8.380 nan 0.000 0.424 20 L N 1.988 123.171 121.223 -0.066 0.000 2.042 20 L HA -0.148 4.193 4.340 0.002 0.000 0.210 20 L C 2.175 178.999 176.870 -0.078 0.000 1.076 20 L CA 1.612 56.393 54.840 -0.099 0.000 0.749 20 L CB -0.713 41.255 42.059 -0.152 0.000 0.893 20 L HN 0.123 nan 8.230 nan 0.000 0.432 21 Q N -0.455 119.316 119.800 -0.048 0.000 2.062 21 Q HA -0.313 4.029 4.340 0.002 0.000 0.209 21 Q C 2.218 178.210 176.000 -0.014 0.000 0.996 21 Q CA 2.530 58.321 55.803 -0.019 0.000 0.859 21 Q CB -0.474 28.267 28.738 0.004 0.000 0.920 21 Q HN 0.688 nan 8.270 nan 0.000 0.415 22 Q N 0.077 119.868 119.800 -0.015 0.000 2.079 22 Q HA -0.146 4.195 4.340 0.002 0.000 0.200 22 Q C 2.222 178.212 176.000 -0.017 0.000 0.974 22 Q CA 1.032 56.829 55.803 -0.010 0.000 0.840 22 Q CB -0.038 28.695 28.738 -0.009 0.000 0.898 22 Q HN 0.443 nan 8.270 nan 0.000 0.430 23 Q N 0.035 119.817 119.800 -0.031 0.000 2.050 23 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 23 Q C 2.032 178.010 176.000 -0.037 0.000 0.980 23 Q CA 0.993 56.774 55.803 -0.038 0.000 0.840 23 Q CB -0.005 28.699 28.738 -0.057 0.000 0.898 23 Q HN 0.350 nan 8.270 nan 0.000 0.424 24 I N 0.520 121.064 120.570 -0.044 0.000 2.286 24 I HA -0.219 3.953 4.170 0.002 0.000 0.245 24 I C 2.393 178.507 176.117 -0.004 0.000 1.104 24 I CA 1.331 62.610 61.300 -0.035 0.000 1.397 24 I CB -0.999 36.970 38.000 -0.052 0.000 1.072 24 I HN 0.274 nan 8.210 nan 0.000 0.417 25 Q N 1.042 120.844 119.800 0.004 0.000 2.084 25 Q HA -0.264 4.077 4.340 0.002 0.000 0.202 25 Q C 2.215 178.223 176.000 0.013 0.000 0.978 25 Q CA 1.864 57.678 55.803 0.019 0.000 0.844 25 Q CB -0.136 28.616 28.738 0.023 0.000 0.898 25 Q HN 0.388 nan 8.270 nan 0.000 0.426 26 Q N -0.076 119.727 119.800 0.004 0.000 2.061 26 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 26 Q C 1.871 177.872 176.000 0.002 0.000 0.984 26 Q CA 1.800 57.604 55.803 0.002 0.000 0.846 26 Q CB -0.609 28.126 28.738 -0.005 0.000 0.902 26 Q HN 0.497 nan 8.270 nan 0.000 0.421 27 L N 0.001 121.222 121.223 -0.004 0.000 2.012 27 L HA -0.124 4.217 4.340 0.002 0.000 0.210 27 L C 2.325 179.200 176.870 0.008 0.000 1.073 27 L CA 2.192 57.030 54.840 -0.003 0.000 0.748 27 L CB -0.902 41.149 42.059 -0.014 0.000 0.891 27 L HN 0.338 nan 8.230 nan 0.000 0.431 28 V N -2.289 117.635 119.914 0.016 0.000 2.626 28 V HA -0.150 3.971 4.120 0.002 0.000 0.252 28 V C 2.528 178.640 176.094 0.029 0.000 1.067 28 V CA 1.684 64.002 62.300 0.030 0.000 1.081 28 V CB -1.526 30.325 31.823 0.046 0.000 0.686 28 V HN 0.706 nan 8.190 nan 0.000 0.468 29 S N 0.627 116.340 115.700 0.023 0.000 2.442 29 S HA -0.097 4.374 4.470 0.002 0.000 0.236 29 S C 1.767 176.378 174.600 0.017 0.000 1.007 29 S CA 0.782 58.994 58.200 0.021 0.000 0.965 29 S CB -0.545 62.664 63.200 0.016 0.000 0.773 29 S HN 0.638 nan 8.310 nan 0.000 0.504 30 R N 1.158 121.667 120.500 0.014 0.000 2.480 30 R HA 0.299 4.640 4.340 0.002 0.000 0.277 30 R C -0.376 175.933 176.300 0.014 0.000 1.008 30 R CA 0.061 56.168 56.100 0.012 0.000 1.090 30 R CB 0.050 30.354 30.300 0.007 0.000 1.234 30 R HN 0.531 nan 8.270 nan 0.000 0.549 31 Q N 0.856 120.668 119.800 0.019 0.000 2.607 31 Q HA 0.333 4.674 4.340 0.002 0.000 0.247 31 Q C -2.488 173.527 176.000 0.025 0.000 1.033 31 Q CA -2.160 53.656 55.803 0.022 0.000 0.769 31 Q CB 1.650 30.404 28.738 0.027 0.000 1.169 31 Q HN -0.049 nan 8.270 nan 0.000 0.508 32 P HA -0.033 nan 4.420 nan 0.000 0.261 32 P C 0.292 177.608 177.300 0.027 0.000 1.173 32 P CA 0.476 63.589 63.100 0.022 0.000 0.760 32 P CB 0.460 32.172 31.700 0.019 0.000 0.783 33 N N -0.202 118.515 118.700 0.028 0.000 2.863 33 N HA -0.180 4.561 4.740 0.002 0.000 0.245 33 N C -0.590 174.944 175.510 0.040 0.000 1.001 33 N CA 0.976 54.045 53.050 0.033 0.000 0.901 33 N CB -1.451 37.055 38.487 0.032 0.000 1.124 33 N HN 0.408 nan 8.380 nan 0.000 0.582 34 L N 0.996 122.245 121.223 0.044 0.000 2.307 34 L HA 0.423 4.765 4.340 0.002 0.000 0.284 34 L C 0.324 177.237 176.870 0.072 0.000 1.023 34 L CA -0.323 54.551 54.840 0.057 0.000 0.810 34 L CB 1.867 43.956 42.059 0.050 0.000 1.231 34 L HN -0.157 nan 8.230 nan 0.000 0.423 35 T N 2.247 116.863 114.554 0.103 0.000 2.791 35 T HA 0.656 5.007 4.350 0.002 0.000 0.288 35 T C -0.186 174.665 174.700 0.252 0.000 0.999 35 T CA -0.493 61.691 62.100 0.141 0.000 0.952 35 T CB 1.627 70.559 68.868 0.106 0.000 0.938 35 T HN 0.664 nan 8.240 nan 0.000 0.444 36 A N 2.517 125.472 122.820 0.226 0.000 2.350 36 A HA 0.940 5.262 4.320 0.002 0.000 0.324 36 A C 0.181 177.932 177.584 0.278 0.000 1.118 36 A CA -0.827 51.330 52.037 0.200 0.000 0.783 36 A CB 1.404 20.466 19.000 0.102 0.000 1.236 36 A HN 0.970 nan 8.150 nan 0.000 0.457 37 G N 0.320 109.204 108.800 0.139 0.000 2.617 37 G HA2 0.733 4.694 3.960 0.002 0.000 0.306 37 G HA3 0.733 4.694 3.960 0.002 0.000 0.306 37 G C -1.182 173.709 174.900 -0.016 0.000 1.360 37 G CA -0.430 44.755 45.100 0.141 0.000 0.983 37 G HN 1.692 nan 8.290 nan 0.000 0.496 38 L N -0.436 120.848 121.223 0.102 0.000 2.506 38 L HA 0.865 5.206 4.340 0.002 0.000 0.257 38 L C -1.772 175.234 176.870 0.226 0.000 0.964 38 L CA -1.361 53.550 54.840 0.118 0.000 0.836 38 L CB 2.050 44.233 42.059 0.207 0.000 1.384 38 L HN 0.533 nan 8.230 nan 0.000 0.410 39 Y N 2.316 122.603 120.300 -0.022 0.000 2.362 39 Y HA 0.788 5.339 4.550 0.002 0.000 0.326 39 Y C -2.081 173.766 175.900 -0.088 0.000 1.083 39 Y CA -0.820 57.305 58.100 0.043 0.000 1.073 39 Y CB 1.627 40.096 38.460 0.016 0.000 1.211 39 Y HN 0.611 nan 8.280 nan 0.000 0.433 40 F N 6.574 126.251 119.950 -0.454 0.000 2.565 40 F HA 0.622 5.150 4.527 0.001 0.000 0.313 40 F C -1.331 174.371 175.800 -0.164 0.000 1.091 40 F CA -1.123 56.799 58.000 -0.130 0.000 0.915 40 F CB 2.030 41.010 39.000 -0.034 0.000 1.208 40 F HN 0.369 nan 8.300 nan 0.000 0.453 41 F N 3.383 123.408 119.950 0.124 0.000 2.653 41 F HA 0.353 4.881 4.527 0.002 0.000 0.327 41 F C -0.886 174.979 175.800 0.107 0.000 1.195 41 F CA -0.755 57.293 58.000 0.079 0.000 0.993 41 F CB 0.994 40.065 39.000 0.117 0.000 1.259 41 F HN 0.412 nan 8.300 nan 0.000 0.478 42 N N 5.949 124.218 118.700 -0.719 0.000 2.401 42 N HA 0.114 4.855 4.740 0.002 0.000 0.255 42 N C 0.645 175.650 175.510 -0.841 0.000 1.110 42 N CA 0.041 52.645 53.050 -0.742 0.000 0.949 42 N CB 1.117 38.941 38.487 -1.105 0.000 1.110 42 N HN 0.794 nan 8.380 nan 0.000 0.490 43 L N 2.946 123.965 121.223 -0.339 0.000 2.362 43 L HA -0.063 4.278 4.340 0.002 0.000 0.219 43 L C 1.684 178.472 176.870 -0.137 0.000 1.134 43 L CA 1.185 55.960 54.840 -0.108 0.000 0.807 43 L CB -0.107 41.989 42.059 0.062 0.000 0.927 43 L HN 0.544 nan 8.230 nan 0.000 0.447 44 D N -1.826 118.447 120.400 -0.212 0.000 2.338 44 D HA -0.002 4.639 4.640 0.002 0.000 0.224 44 D C 2.156 178.344 176.300 -0.187 0.000 0.967 44 D CA 1.384 55.289 54.000 -0.158 0.000 0.896 44 D CB 0.255 40.971 40.800 -0.139 0.000 1.028 44 D HN 0.386 nan 8.370 nan 0.000 0.493 45 S N -0.495 115.031 115.700 -0.290 0.000 2.486 45 S HA 0.236 4.707 4.470 0.002 0.000 0.220 45 S C 1.867 176.311 174.600 -0.261 0.000 1.011 45 S CA 0.944 58.987 58.200 -0.262 0.000 0.921 45 S CB 0.654 63.669 63.200 -0.308 0.000 0.785 45 S HN 0.275 nan 8.310 nan 0.000 0.517 46 G N 1.424 109.972 108.800 -0.419 0.000 2.184 46 G HA2 -0.184 3.777 3.960 0.002 0.000 0.264 46 G HA3 -0.184 3.777 3.960 0.002 0.000 0.264 46 G C 0.358 175.046 174.900 -0.353 0.000 0.975 46 G CA 0.112 44.971 45.100 -0.401 0.000 0.642 46 G HN 1.419 nan 8.290 nan 0.000 0.536 47 A N 0.150 122.738 122.820 -0.387 0.000 2.567 47 A HA 0.568 4.889 4.320 0.002 0.000 0.240 47 A C 0.904 178.413 177.584 -0.124 0.000 1.053 47 A CA 1.461 53.373 52.037 -0.208 0.000 0.755 47 A CB 0.131 18.999 19.000 -0.220 0.000 0.978 47 A HN 2.115 nan 8.150 nan 0.000 0.507 48 S N 1.362 117.101 115.700 0.065 0.000 2.599 48 S HA 0.766 5.238 4.470 0.002 0.000 0.287 48 S C -1.040 173.602 174.600 0.069 0.000 1.105 48 S CA -0.757 57.519 58.200 0.125 0.000 0.899 48 S CB 1.580 64.915 63.200 0.225 0.000 1.100 48 S HN 1.564 nan 8.310 nan 0.000 0.482 49 L N 2.066 123.300 121.223 0.019 0.000 2.476 49 L HA 0.741 5.083 4.340 0.002 0.000 0.269 49 L C -1.649 175.243 176.870 0.036 0.000 0.965 49 L CA -0.231 54.614 54.840 0.009 0.000 0.845 49 L CB 1.932 43.946 42.059 -0.075 0.000 1.259 49 L HN 0.946 nan 8.230 nan 0.000 0.403 50 N N 4.357 123.118 118.700 0.102 0.000 2.558 50 N HA 0.467 5.209 4.740 0.002 0.000 0.285 50 N C -2.121 173.491 175.510 0.170 0.000 1.112 50 N CA -0.213 52.960 53.050 0.205 0.000 0.857 50 N CB 1.849 40.523 38.487 0.312 0.000 1.376 50 N HN 0.304 nan 8.380 nan 0.000 0.526 51 V N 2.444 122.462 119.914 0.172 0.000 2.340 51 V HA 0.540 4.662 4.120 0.002 0.000 0.277 51 V C 1.169 177.359 176.094 0.159 0.000 1.017 51 V CA -0.115 62.267 62.300 0.135 0.000 0.820 51 V CB 0.845 32.729 31.823 0.102 0.000 1.028 51 V HN 0.870 nan 8.190 nan 0.000 0.436 52 G N 3.708 112.603 108.800 0.159 0.000 2.153 52 G HA2 -0.244 3.717 3.960 0.002 0.000 0.252 52 G HA3 -0.244 3.717 3.960 0.002 0.000 0.252 52 G C 1.041 176.081 174.900 0.234 0.000 0.994 52 G CA 0.548 45.760 45.100 0.187 0.000 0.698 52 G HN 1.176 nan 8.290 nan 0.000 0.521 53 G N -0.438 108.493 108.800 0.220 0.000 2.509 53 G HA2 0.061 4.022 3.960 0.002 0.000 0.218 53 G HA3 0.061 4.022 3.960 0.002 0.000 0.218 53 G C 1.059 176.045 174.900 0.143 0.000 1.124 53 G CA 1.281 46.510 45.100 0.216 0.000 0.776 53 G HN 0.529 nan 8.290 nan 0.000 0.547 54 D N -0.060 120.416 120.400 0.126 0.000 2.350 54 D HA 0.039 4.681 4.640 0.002 0.000 0.213 54 D C 0.915 177.272 176.300 0.096 0.000 1.031 54 D CA 0.064 54.107 54.000 0.072 0.000 0.861 54 D CB 0.351 41.177 40.800 0.042 0.000 0.926 54 D HN 0.373 nan 8.370 nan 0.000 0.520 55 Q N 0.851 120.745 119.800 0.155 0.000 2.361 55 Q HA 0.137 4.478 4.340 0.002 0.000 0.276 55 Q C -0.139 175.946 176.000 0.142 0.000 1.022 55 Q CA 0.028 55.889 55.803 0.096 0.000 0.898 55 Q CB 1.619 30.394 28.738 0.063 0.000 1.246 55 Q HN -0.087 nan 8.270 nan 0.000 0.410 56 V N 3.633 123.537 119.914 -0.016 0.000 2.583 56 V HA 0.282 4.404 4.120 0.002 0.000 0.287 56 V C -0.362 175.653 176.094 -0.131 0.000 1.051 56 V CA 0.078 62.392 62.300 0.024 0.000 1.010 56 V CB 0.017 31.835 31.823 -0.007 0.000 0.988 56 V HN 0.500 nan 8.190 nan 0.000 0.478 57 F N 3.946 123.902 119.950 0.010 0.000 2.593 57 F HA 0.573 5.101 4.527 0.002 0.000 0.320 57 F C -2.319 173.487 175.800 0.011 0.000 1.060 57 F CA -2.695 55.312 58.000 0.012 0.000 0.940 57 F CB 1.951 40.959 39.000 0.013 0.000 1.268 57 F HN 0.291 nan 8.300 nan 0.000 0.475 58 P HA 0.082 nan 4.420 nan 0.000 0.264 58 P C -0.202 177.177 177.300 0.131 0.000 1.193 58 P CA 0.347 63.523 63.100 0.127 0.000 0.763 58 P CB 0.855 32.614 31.700 0.099 0.000 0.810 59 A N 4.511 127.383 122.820 0.087 0.000 1.969 59 A HA 0.204 4.525 4.320 0.002 0.000 0.218 59 A C 1.259 178.867 177.584 0.039 0.000 1.169 59 A CA 1.572 53.643 52.037 0.057 0.000 0.635 59 A CB -1.262 17.761 19.000 0.037 0.000 0.810 59 A HN 0.717 nan 8.150 nan 0.000 0.445 60 A N -1.699 121.145 122.820 0.040 0.000 5.813 60 A HA -0.249 4.073 4.320 0.002 0.000 0.291 60 A C 1.493 179.090 177.584 0.023 0.000 1.970 60 A CA 1.379 53.432 52.037 0.027 0.000 0.717 60 A CB -1.856 17.153 19.000 0.015 0.000 1.222 60 A HN 1.012 nan 8.150 nan 0.000 0.377 61 S N 0.182 115.890 115.700 0.015 0.000 2.555 61 S HA 0.001 4.473 4.470 0.002 0.000 0.230 61 S C 1.946 176.561 174.600 0.025 0.000 0.978 61 S CA 1.860 60.069 58.200 0.015 0.000 0.934 61 S CB -0.749 62.453 63.200 0.004 0.000 0.766 61 S HN 1.667 nan 8.310 nan 0.000 0.533 62 T N 0.471 115.041 114.554 0.026 0.000 2.849 62 T HA -0.048 4.303 4.350 0.002 0.000 0.270 62 T C 1.597 176.334 174.700 0.063 0.000 1.066 62 T CA 0.775 62.902 62.100 0.046 0.000 1.130 62 T CB -0.581 68.304 68.868 0.029 0.000 0.864 62 T HN 0.349 nan 8.240 nan 0.000 0.481 63 I N 1.003 121.590 120.570 0.028 0.000 2.700 63 I HA -0.084 4.087 4.170 0.002 0.000 0.261 63 I C 2.233 178.363 176.117 0.022 0.000 1.219 63 I CA 1.224 62.520 61.300 -0.007 0.000 1.463 63 I CB -0.163 37.844 38.000 0.013 0.000 1.092 63 I HN 0.224 nan 8.210 nan 0.000 0.452 64 K N -0.446 119.992 120.400 0.063 0.000 2.288 64 K HA -0.167 4.155 4.320 0.002 0.000 0.201 64 K C 1.960 178.644 176.600 0.139 0.000 1.048 64 K CA 1.109 57.445 56.287 0.081 0.000 0.956 64 K CB -0.319 32.213 32.500 0.053 0.000 0.746 64 K HN 0.307 nan 8.250 nan 0.000 0.461 65 F N 3.200 123.151 119.950 0.001 0.000 2.031 65 F HA -0.075 4.454 4.527 0.003 0.000 0.295 65 F C -1.235 174.596 175.800 0.052 0.000 1.133 65 F CA 0.510 58.517 58.000 0.013 0.000 1.188 65 F CB -1.492 37.494 39.000 -0.022 0.000 0.974 65 F HN -0.100 nan 8.300 nan 0.000 0.473 66 P HA -0.218 nan 4.420 nan 0.000 0.217 66 P C 2.124 179.509 177.300 0.141 0.000 1.151 66 P CA 2.313 65.159 63.100 -0.423 0.000 0.849 66 P CB -0.261 30.991 31.700 -0.747 0.000 0.787 67 I N -1.885 118.800 120.570 0.192 0.000 2.315 67 I HA -0.208 3.963 4.170 0.002 0.000 0.248 67 I C 2.276 178.542 176.117 0.248 0.000 1.117 67 I CA 0.904 62.377 61.300 0.288 0.000 1.404 67 I CB -0.610 37.508 38.000 0.197 0.000 1.071 67 I HN -0.085 nan 8.210 nan 0.000 0.419 68 L N 0.369 121.715 121.223 0.205 0.000 2.046 68 L HA -0.164 4.177 4.340 0.002 0.000 0.208 68 L C 2.415 179.527 176.870 0.403 0.000 1.077 68 L CA 1.680 56.683 54.840 0.271 0.000 0.747 68 L CB -0.309 41.925 42.059 0.291 0.000 0.896 68 L HN -0.027 nan 8.230 nan 0.000 0.432 69 V N -0.165 119.923 119.914 0.290 0.000 2.295 69 V HA -0.294 3.827 4.120 0.002 0.000 0.246 69 V C 2.750 179.097 176.094 0.421 0.000 1.049 69 V CA 1.653 64.111 62.300 0.262 0.000 1.024 69 V CB -1.324 30.428 31.823 -0.118 0.000 0.648 69 V HN 0.593 nan 8.190 nan 0.000 0.447 70 A N -0.583 122.548 122.820 0.519 0.000 1.972 70 A HA -0.232 4.089 4.320 0.002 0.000 0.219 70 A C 2.096 179.834 177.584 0.257 0.000 1.169 70 A CA 1.918 54.219 52.037 0.440 0.000 0.635 70 A CB -0.694 18.477 19.000 0.285 0.000 0.810 70 A HN 0.535 nan 8.150 nan 0.000 0.446 71 F N -0.368 119.634 119.950 0.086 0.000 2.102 71 F HA -0.148 4.381 4.527 0.003 0.000 0.298 71 F C 1.817 177.551 175.800 -0.110 0.000 1.105 71 F CA 1.711 59.666 58.000 -0.075 0.000 1.239 71 F CB -0.406 38.464 39.000 -0.216 0.000 0.991 71 F HN 0.210 nan 8.300 nan 0.000 0.474 72 F N 0.878 120.902 119.950 0.123 0.000 2.293 72 F HA -0.073 4.455 4.527 0.002 0.000 0.300 72 F C 2.443 178.232 175.800 -0.019 0.000 1.086 72 F CA 1.561 59.566 58.000 0.008 0.000 1.375 72 F CB -0.841 38.236 39.000 0.129 0.000 1.045 72 F HN -0.035 nan 8.300 nan 0.000 0.516 73 K N 0.604 121.130 120.400 0.210 0.000 2.026 73 K HA -0.145 4.176 4.320 0.002 0.000 0.208 73 K C 2.309 178.937 176.600 0.047 0.000 1.048 73 K CA 1.290 57.675 56.287 0.163 0.000 0.929 73 K CB -0.327 32.334 32.500 0.268 0.000 0.713 73 K HN 0.134 nan 8.250 nan 0.000 0.439 74 A N 0.761 123.560 122.820 -0.036 0.000 1.908 74 A HA -0.143 4.178 4.320 0.002 0.000 0.218 74 A C 2.262 179.748 177.584 -0.162 0.000 1.181 74 A CA 1.938 53.905 52.037 -0.118 0.000 0.627 74 A CB -0.835 18.057 19.000 -0.180 0.000 0.818 74 A HN 0.191 nan 8.150 nan 0.000 0.445 75 V N 0.638 120.396 119.914 -0.260 0.000 2.287 75 V HA -0.265 3.856 4.120 0.002 0.000 0.248 75 V C 2.160 178.226 176.094 -0.048 0.000 1.053 75 V CA 2.323 64.505 62.300 -0.196 0.000 1.027 75 V CB -0.860 30.829 31.823 -0.223 0.000 0.646 75 V HN 0.499 nan 8.190 nan 0.000 0.447 76 D N -0.112 120.294 120.400 0.010 0.000 2.178 76 D HA -0.136 4.506 4.640 0.002 0.000 0.201 76 D C 2.070 178.378 176.300 0.014 0.000 0.980 76 D CA 1.102 55.123 54.000 0.034 0.000 0.842 76 D CB -0.122 40.714 40.800 0.059 0.000 0.948 76 D HN 0.575 nan 8.370 nan 0.000 0.472 77 E N -0.594 119.606 120.200 -0.000 0.000 2.489 77 E HA 0.195 4.547 4.350 0.002 0.000 0.193 77 E C 1.109 177.698 176.600 -0.018 0.000 1.057 77 E CA 0.242 56.639 56.400 -0.004 0.000 0.866 77 E CB 0.482 30.180 29.700 -0.003 0.000 0.916 77 E HN 0.243 nan 8.360 nan 0.000 0.500 78 G N 2.036 110.819 108.800 -0.029 0.000 2.162 78 G HA2 -0.361 3.600 3.960 0.002 0.000 0.260 78 G HA3 -0.361 3.600 3.960 0.002 0.000 0.260 78 G C 0.958 175.833 174.900 -0.042 0.000 0.976 78 G CA 0.518 45.599 45.100 -0.031 0.000 0.655 78 G HN 0.268 nan 8.290 nan 0.000 0.533 79 R N -0.978 119.487 120.500 -0.057 0.000 2.200 79 R HA 0.350 4.691 4.340 0.002 0.000 0.208 79 R C 0.593 176.850 176.300 -0.073 0.000 1.033 79 R CA 1.140 57.205 56.100 -0.058 0.000 1.000 79 R CB 0.474 30.739 30.300 -0.058 0.000 0.906 79 R HN 0.368 nan 8.270 nan 0.000 0.462 80 V N 0.460 120.305 119.914 -0.114 0.000 2.925 80 V HA 0.251 4.372 4.120 0.002 0.000 0.311 80 V C -0.037 175.977 176.094 -0.134 0.000 1.104 80 V CA -0.958 61.262 62.300 -0.132 0.000 0.954 80 V CB 2.170 33.848 31.823 -0.242 0.000 1.022 80 V HN 0.221 nan 8.190 nan 0.000 0.427 81 T N 0.461 114.970 114.554 -0.074 0.000 2.940 81 T HA 0.557 4.908 4.350 0.002 0.000 0.288 81 T C 0.495 175.194 174.700 -0.002 0.000 1.033 81 T CA -0.598 61.477 62.100 -0.041 0.000 1.033 81 T CB 1.483 70.349 68.868 -0.004 0.000 1.079 81 T HN 0.192 nan 8.240 nan 0.000 0.496 82 L N 1.033 122.278 121.223 0.037 0.000 2.275 82 L HA 0.080 4.422 4.340 0.002 0.000 0.215 82 L C 2.358 179.295 176.870 0.112 0.000 1.119 82 L CA 1.618 56.529 54.840 0.118 0.000 0.790 82 L CB -1.232 40.909 42.059 0.138 0.000 0.919 82 L HN 0.752 nan 8.230 nan 0.000 0.443 83 Q N -0.730 119.114 119.800 0.074 0.000 2.384 83 Q HA 0.058 4.400 4.340 0.002 0.000 0.207 83 Q C 0.360 176.392 176.000 0.054 0.000 0.904 83 Q CA -0.088 55.753 55.803 0.062 0.000 0.933 83 Q CB -0.185 28.580 28.738 0.045 0.000 1.077 83 Q HN 0.555 nan 8.270 nan 0.000 0.522 84 E N 1.552 121.785 120.200 0.054 0.000 2.415 84 E HA 0.078 4.429 4.350 0.002 0.000 0.262 84 E C -0.420 176.212 176.600 0.053 0.000 1.038 84 E CA -0.290 56.136 56.400 0.044 0.000 0.921 84 E CB 0.599 30.320 29.700 0.036 0.000 0.950 84 E HN -0.056 nan 8.360 nan 0.000 0.438 85 R N 2.878 123.399 120.500 0.036 0.000 2.234 85 R HA 0.294 4.635 4.340 0.002 0.000 0.324 85 R C -0.255 176.073 176.300 0.047 0.000 1.054 85 R CA -0.417 55.703 56.100 0.033 0.000 0.912 85 R CB 0.389 30.690 30.300 0.001 0.000 1.030 85 R HN 0.544 nan 8.270 nan 0.000 0.455 86 L N 2.270 123.540 121.223 0.078 0.000 2.325 86 L HA 0.370 4.712 4.340 0.002 0.000 0.279 86 L C 0.439 177.374 176.870 0.108 0.000 1.054 86 L CA -0.468 54.424 54.840 0.088 0.000 0.804 86 L CB 1.624 43.742 42.059 0.099 0.000 1.200 86 L HN 0.439 nan 8.230 nan 0.000 0.436 87 T N 3.225 117.828 114.554 0.082 0.000 2.767 87 T HA 0.270 4.622 4.350 0.002 0.000 0.284 87 T C 0.224 174.982 174.700 0.096 0.000 0.973 87 T CA -0.377 61.773 62.100 0.082 0.000 0.996 87 T CB 1.286 70.179 68.868 0.041 0.000 0.927 87 T HN 0.504 nan 8.240 nan 0.000 0.456 88 M N 4.863 124.548 119.600 0.141 0.000 3.254 88 M HA 0.150 4.631 4.480 0.002 0.000 0.257 88 M C 0.279 176.613 176.300 0.056 0.000 1.490 88 M CA -0.288 55.071 55.300 0.099 0.000 1.620 88 M CB -0.366 32.317 32.600 0.139 0.000 1.157 88 M HN 0.400 nan 8.290 nan 0.000 0.541 89 R N 2.715 123.236 120.500 0.035 0.000 2.679 89 R HA 0.043 4.385 4.340 0.002 0.000 0.268 89 R C -1.748 174.559 176.300 0.012 0.000 1.044 89 R CA -1.187 54.926 56.100 0.021 0.000 1.105 89 R CB -0.242 30.066 30.300 0.014 0.000 0.989 89 R HN 0.373 nan 8.270 nan 0.000 0.447 90 P HA -0.230 nan 4.420 nan 0.000 0.217 90 P C 0.613 177.911 177.300 -0.003 0.000 1.148 90 P CA 1.488 64.590 63.100 0.003 0.000 0.834 90 P CB 0.058 31.761 31.700 0.004 0.000 0.783 91 D N -1.019 119.380 120.400 -0.002 0.000 2.348 91 D HA -0.088 4.554 4.640 0.002 0.000 0.216 91 D C 1.508 177.804 176.300 -0.008 0.000 0.970 91 D CA 0.802 54.800 54.000 -0.004 0.000 0.889 91 D CB -0.658 40.141 40.800 -0.003 0.000 0.912 91 D HN 0.259 nan 8.370 nan 0.000 0.524 92 L N -0.157 121.061 121.223 -0.009 0.000 2.556 92 L HA 0.282 4.624 4.340 0.002 0.000 0.226 92 L C 0.991 177.844 176.870 -0.028 0.000 1.089 92 L CA -0.257 54.573 54.840 -0.015 0.000 0.864 92 L CB 0.283 42.336 42.059 -0.011 0.000 1.067 92 L HN -0.167 nan 8.230 nan 0.000 0.477 93 I N 1.218 121.770 120.570 -0.030 0.000 2.618 93 I HA 0.159 4.330 4.170 0.002 0.000 0.284 93 I C 0.455 176.541 176.117 -0.051 0.000 1.146 93 I CA 0.201 61.471 61.300 -0.049 0.000 1.425 93 I CB 0.758 38.730 38.000 -0.046 0.000 1.383 93 I HN 0.021 nan 8.210 nan 0.000 0.562 94 A N 8.642 131.420 122.820 -0.069 0.000 2.435 94 A HA 0.873 5.194 4.320 0.002 0.000 0.304 94 A C -2.560 174.975 177.584 -0.083 0.000 1.064 94 A CA -1.409 50.592 52.037 -0.060 0.000 0.727 94 A CB 1.394 20.365 19.000 -0.049 0.000 1.284 94 A HN 0.443 nan 8.150 nan 0.000 0.415 95 P HA 0.479 nan 4.420 nan 0.000 0.312 95 P C -0.209 177.062 177.300 -0.049 0.000 1.308 95 P CA 0.163 63.224 63.100 -0.065 0.000 0.743 95 P CB 0.374 32.054 31.700 -0.033 0.000 1.364 96 E N -2.808 117.377 120.200 -0.025 0.000 3.143 96 E HA -0.211 4.141 4.350 0.002 0.000 0.257 96 E C 0.202 176.795 176.600 -0.012 0.000 1.397 96 E CA 1.223 57.621 56.400 -0.003 0.000 1.881 96 E CB -2.212 27.492 29.700 0.006 0.000 2.023 96 E HN 0.708 nan 8.360 nan 0.000 0.533 97 A N 1.084 123.900 122.820 -0.007 0.000 2.498 97 A HA 0.492 4.813 4.320 0.002 0.000 0.239 97 A C 0.774 178.339 177.584 -0.032 0.000 1.068 97 A CA 1.506 53.539 52.037 -0.005 0.000 0.766 97 A CB 0.149 19.146 19.000 -0.005 0.000 1.003 97 A HN 1.495 nan 8.150 nan 0.000 0.497 98 G N 0.068 108.857 108.800 -0.018 0.000 2.326 98 G HA2 0.393 4.354 3.960 0.002 0.000 0.413 98 G HA3 0.393 4.354 3.960 0.002 0.000 0.413 98 G C 0.117 175.008 174.900 -0.014 0.000 1.444 98 G CA 0.540 45.615 45.100 -0.042 0.000 1.002 98 G HN 1.703 nan 8.290 nan 0.000 0.649 99 T N -1.259 113.293 114.554 -0.004 0.000 3.000 99 T HA 0.227 4.578 4.350 0.002 0.000 0.248 99 T C 2.436 177.143 174.700 0.013 0.000 1.034 99 T CA 0.985 63.146 62.100 0.101 0.000 1.060 99 T CB -0.090 68.833 68.868 0.093 0.000 0.983 99 T HN 0.446 nan 8.240 nan 0.000 0.482 100 L N 1.831 122.980 121.223 -0.124 0.000 2.131 100 L HA -0.134 4.207 4.340 0.002 0.000 0.210 100 L C 3.125 179.902 176.870 -0.154 0.000 1.092 100 L CA 1.717 56.442 54.840 -0.190 0.000 0.759 100 L CB -0.762 41.108 42.059 -0.316 0.000 0.903 100 L HN 0.503 nan 8.230 nan 0.000 0.435 101 Q N -0.595 119.052 119.800 -0.254 0.000 2.234 101 Q HA -0.234 4.107 4.340 0.002 0.000 0.206 101 Q C 1.534 177.354 176.000 -0.300 0.000 0.980 101 Q CA 1.763 57.375 55.803 -0.319 0.000 0.869 101 Q CB -0.533 27.933 28.738 -0.453 0.000 0.912 101 Q HN 0.486 nan 8.270 nan 0.000 0.436 102 Y N 1.134 121.431 120.300 -0.006 0.000 2.546 102 Y HA 0.132 4.683 4.550 0.002 0.000 0.287 102 Y C 1.009 176.923 175.900 0.024 0.000 1.158 102 Y CA 0.013 58.118 58.100 0.008 0.000 1.307 102 Y CB 0.113 38.576 38.460 0.005 0.000 1.036 102 Y HN 0.087 nan 8.280 nan 0.000 0.532 103 Q N 0.839 120.720 119.800 0.136 0.000 2.317 103 Q HA 0.129 4.471 4.340 0.002 0.000 0.229 103 Q C 0.136 176.199 176.000 0.105 0.000 0.984 103 Q CA -0.523 55.363 55.803 0.138 0.000 0.911 103 Q CB 0.722 29.579 28.738 0.199 0.000 1.217 103 Q HN -0.020 nan 8.270 nan 0.000 0.501 104 K N 1.761 122.222 120.400 0.101 0.000 2.448 104 K HA 0.185 4.506 4.320 0.002 0.000 0.278 104 K C -2.258 174.385 176.600 0.072 0.000 1.009 104 K CA -1.698 54.631 56.287 0.071 0.000 0.995 104 K CB -0.790 31.741 32.500 0.052 0.000 0.917 104 K HN 0.311 nan 8.250 nan 0.000 0.481 105 P HA 0.060 nan 4.420 nan 0.000 0.266 105 P C -0.121 177.204 177.300 0.042 0.000 1.195 105 P CA 0.226 63.352 63.100 0.043 0.000 0.768 105 P CB 0.416 32.132 31.700 0.026 0.000 0.838 106 N N -1.609 117.120 118.700 0.049 0.000 2.909 106 N HA -0.136 4.605 4.740 0.002 0.000 0.242 106 N C -0.151 175.376 175.510 0.028 0.000 0.975 106 N CA 1.266 54.339 53.050 0.037 0.000 0.921 106 N CB -1.877 36.621 38.487 0.019 0.000 1.112 106 N HN 0.620 nan 8.380 nan 0.000 0.581 107 S N 0.038 115.766 115.700 0.046 0.000 2.576 107 S HA 0.346 4.817 4.470 0.002 0.000 0.272 107 S C 0.271 174.824 174.600 -0.079 0.000 1.352 107 S CA -0.099 58.084 58.200 -0.028 0.000 1.021 107 S CB 1.640 64.850 63.200 0.017 0.000 0.887 107 S HN 0.230 nan 8.310 nan 0.000 0.542 108 Q N 0.540 120.098 119.800 -0.403 0.000 2.377 108 Q HA 0.641 4.982 4.340 0.002 0.000 0.271 108 Q C -1.742 173.761 176.000 -0.828 0.000 1.077 108 Q CA -0.618 54.979 55.803 -0.344 0.000 0.820 108 Q CB 1.885 30.520 28.738 -0.172 0.000 1.347 108 Q HN 0.784 nan 8.270 nan 0.000 0.444 109 Y N -0.712 119.591 120.300 0.005 0.000 2.562 109 Y HA 0.576 5.127 4.550 0.003 0.000 0.345 109 Y C -0.334 175.572 175.900 0.011 0.000 1.045 109 Y CA -1.313 56.790 58.100 0.005 0.000 1.028 109 Y CB 1.519 39.977 38.460 -0.003 0.000 1.297 109 Y HN 0.706 nan 8.280 nan 0.000 0.463 110 A N 1.069 123.979 122.820 0.151 0.000 2.511 110 A HA 0.454 4.775 4.320 0.002 0.000 0.242 110 A C 1.350 179.001 177.584 0.113 0.000 1.069 110 A CA 0.369 52.470 52.037 0.107 0.000 0.763 110 A CB -0.085 18.969 19.000 0.090 0.000 1.001 110 A HN 1.159 nan 8.150 nan 0.000 0.498 111 A N 2.229 125.123 122.820 0.122 0.000 1.917 111 A HA -0.141 4.181 4.320 0.002 0.000 0.219 111 A C 1.966 179.595 177.584 0.075 0.000 1.182 111 A CA 2.004 54.132 52.037 0.151 0.000 0.633 111 A CB -0.615 18.557 19.000 0.286 0.000 0.819 111 A HN 1.353 nan 8.150 nan 0.000 0.448 112 L N 0.103 121.406 121.223 0.133 0.000 2.046 112 L HA -0.148 4.193 4.340 0.002 0.000 0.208 112 L C 2.317 179.175 176.870 -0.020 0.000 1.077 112 L CA 2.772 57.658 54.840 0.077 0.000 0.747 112 L CB -0.711 41.443 42.059 0.159 0.000 0.896 112 L HN 0.630 nan 8.230 nan 0.000 0.432 113 E N -0.977 119.235 120.200 0.021 0.000 2.085 113 E HA -0.196 4.155 4.350 0.002 0.000 0.194 113 E C 1.975 178.540 176.600 -0.058 0.000 0.994 113 E CA 1.813 58.219 56.400 0.011 0.000 0.801 113 E CB -0.074 29.667 29.700 0.069 0.000 0.743 113 E HN 0.399 nan 8.360 nan 0.000 0.453 114 V N 1.333 121.196 119.914 -0.085 0.000 2.261 114 V HA -0.262 3.860 4.120 0.002 0.000 0.246 114 V C 2.546 178.494 176.094 -0.242 0.000 1.047 114 V CA 1.864 64.070 62.300 -0.156 0.000 1.015 114 V CB -0.966 30.785 31.823 -0.121 0.000 0.642 114 V HN 0.489 nan 8.190 nan 0.000 0.446 115 A N -0.462 122.108 122.820 -0.417 0.000 1.940 115 A HA -0.270 4.051 4.320 0.002 0.000 0.219 115 A C 2.181 179.615 177.584 -0.249 0.000 1.176 115 A CA 2.036 53.751 52.037 -0.537 0.000 0.631 115 A CB -0.510 17.804 19.000 -1.144 0.000 0.814 115 A HN 0.646 nan 8.150 nan 0.000 0.446 116 E N -0.427 119.681 120.200 -0.154 0.000 2.077 116 E HA -0.141 4.210 4.350 0.002 0.000 0.193 116 E C 1.880 178.444 176.600 -0.060 0.000 0.989 116 E CA 0.962 57.330 56.400 -0.055 0.000 0.800 116 E CB -0.182 29.511 29.700 -0.011 0.000 0.746 116 E HN 0.449 nan 8.360 nan 0.000 0.452 117 L N 0.565 121.738 121.223 -0.083 0.000 2.056 117 L HA -0.128 4.214 4.340 0.002 0.000 0.207 117 L C 2.534 179.357 176.870 -0.078 0.000 1.078 117 L CA 1.293 56.087 54.840 -0.077 0.000 0.749 117 L CB -0.952 41.047 42.059 -0.100 0.000 0.901 117 L HN 0.334 nan 8.230 nan 0.000 0.433 118 M N -0.676 118.865 119.600 -0.099 0.000 2.116 118 M HA -0.295 4.186 4.480 0.002 0.000 0.255 118 M C 1.955 178.223 176.300 -0.052 0.000 1.075 118 M CA 2.002 57.252 55.300 -0.083 0.000 1.087 118 M CB 0.113 32.646 32.600 -0.111 0.000 1.340 118 M HN 0.090 nan 8.290 nan 0.000 0.402 119 I N -0.557 119.985 120.570 -0.048 0.000 2.512 119 I HA -0.110 4.061 4.170 0.002 0.000 0.247 119 I C 2.626 178.711 176.117 -0.053 0.000 1.094 119 I CA 1.769 63.049 61.300 -0.034 0.000 1.427 119 I CB -1.643 36.353 38.000 -0.006 0.000 1.149 119 I HN 0.444 nan 8.210 nan 0.000 0.438 120 T N 0.338 114.864 114.554 -0.047 0.000 2.857 120 T HA -0.075 4.276 4.350 0.002 0.000 0.266 120 T C 1.574 176.248 174.700 -0.044 0.000 1.048 120 T CA 1.225 63.296 62.100 -0.049 0.000 1.139 120 T CB -0.567 68.283 68.868 -0.030 0.000 0.874 120 T HN 0.477 nan 8.240 nan 0.000 0.455 121 I N -2.957 117.591 120.570 -0.037 0.000 4.154 121 I HA 0.565 4.736 4.170 0.002 0.000 0.334 121 I C 0.801 176.901 176.117 -0.028 0.000 1.371 121 I CA -0.444 60.840 61.300 -0.027 0.000 1.110 121 I CB 0.370 38.360 38.000 -0.016 0.000 1.085 121 I HN 0.156 nan 8.210 nan 0.000 0.398 122 S N 2.077 117.755 115.700 -0.037 0.000 3.672 122 S HA -0.198 4.273 4.470 0.002 0.000 0.319 122 S C 0.289 174.868 174.600 -0.035 0.000 1.151 122 S CA 0.838 59.019 58.200 -0.032 0.000 0.911 122 S CB -1.789 61.397 63.200 -0.024 0.000 0.939 122 S HN 0.810 nan 8.310 nan 0.000 0.524 123 D N 1.315 121.685 120.400 -0.049 0.000 2.426 123 D HA 0.057 4.698 4.640 0.002 0.000 0.261 123 D C 1.381 177.642 176.300 -0.065 0.000 1.245 123 D CA 0.098 54.059 54.000 -0.064 0.000 0.917 123 D CB 0.212 40.960 40.800 -0.087 0.000 1.123 123 D HN 0.436 nan 8.370 nan 0.000 0.508 124 N N 2.366 121.030 118.700 -0.059 0.000 2.188 124 N HA -0.117 4.624 4.740 0.002 0.000 0.184 124 N C 1.496 176.970 175.510 -0.059 0.000 1.018 124 N CA 0.991 54.012 53.050 -0.049 0.000 0.858 124 N CB 0.009 38.472 38.487 -0.040 0.000 0.989 124 N HN 0.436 nan 8.380 nan 0.000 0.426 125 T N 1.510 116.015 114.554 -0.082 0.000 2.674 125 T HA -0.081 4.270 4.350 0.002 0.000 0.265 125 T C 2.093 176.739 174.700 -0.089 0.000 1.039 125 T CA 1.431 63.478 62.100 -0.088 0.000 1.150 125 T CB -0.382 68.416 68.868 -0.117 0.000 0.864 125 T HN 0.318 nan 8.240 nan 0.000 0.427 126 A N 1.573 124.326 122.820 -0.112 0.000 1.892 126 A HA -0.198 4.124 4.320 0.002 0.000 0.218 126 A C 2.562 180.090 177.584 -0.094 0.000 1.188 126 A CA 2.397 54.361 52.037 -0.122 0.000 0.631 126 A CB -1.481 17.434 19.000 -0.141 0.000 0.822 126 A HN 0.510 nan 8.150 nan 0.000 0.447 127 T N 0.818 115.329 114.554 -0.072 0.000 2.635 127 T HA -0.179 4.172 4.350 0.002 0.000 0.267 127 T C 1.816 176.499 174.700 -0.028 0.000 1.040 127 T CA 1.601 63.674 62.100 -0.044 0.000 1.156 127 T CB -0.502 68.352 68.868 -0.023 0.000 0.863 127 T HN 0.522 nan 8.240 nan 0.000 0.430 128 N N 0.887 119.570 118.700 -0.029 0.000 2.166 128 N HA 0.035 4.777 4.740 0.002 0.000 0.186 128 N C 1.849 177.350 175.510 -0.016 0.000 1.019 128 N CA 1.012 54.051 53.050 -0.017 0.000 0.856 128 N CB -0.384 38.091 38.487 -0.020 0.000 0.993 128 N HN 0.428 nan 8.380 nan 0.000 0.426 129 M N 0.026 119.610 119.600 -0.027 0.000 2.117 129 M HA -0.087 4.394 4.480 0.002 0.000 0.262 129 M C 1.618 177.915 176.300 -0.005 0.000 1.065 129 M CA 1.075 56.365 55.300 -0.017 0.000 1.114 129 M CB -0.079 32.504 32.600 -0.028 0.000 1.361 129 M HN 0.039 nan 8.290 nan 0.000 0.408 130 I N 0.266 120.822 120.570 -0.024 0.000 2.252 130 I HA -0.233 3.938 4.170 0.002 0.000 0.245 130 I C 2.343 178.481 176.117 0.034 0.000 1.102 130 I CA 1.697 62.997 61.300 0.001 0.000 1.385 130 I CB -1.043 36.916 38.000 -0.069 0.000 1.064 130 I HN 0.316 nan 8.210 nan 0.000 0.414 131 I N 0.928 121.509 120.570 0.019 0.000 2.208 131 I HA -0.341 3.831 4.170 0.002 0.000 0.245 131 I C 2.302 178.421 176.117 0.003 0.000 1.097 131 I CA 1.864 63.174 61.300 0.017 0.000 1.363 131 I CB -0.409 37.601 38.000 0.016 0.000 1.051 131 I HN 0.241 nan 8.210 nan 0.000 0.413 132 D N 0.626 121.029 120.400 0.004 0.000 2.104 132 D HA -0.263 4.378 4.640 0.002 0.000 0.194 132 D C 2.266 178.570 176.300 0.006 0.000 0.994 132 D CA 1.276 55.277 54.000 0.001 0.000 0.830 132 D CB 0.047 40.848 40.800 0.002 0.000 0.959 132 D HN -0.044 nan 8.370 nan 0.000 0.452 133 R N 0.136 120.650 120.500 0.023 0.000 2.096 133 R HA 0.047 4.388 4.340 0.002 0.000 0.235 133 R C 1.790 178.103 176.300 0.023 0.000 1.127 133 R CA 1.102 57.222 56.100 0.034 0.000 0.968 133 R CB -0.559 29.785 30.300 0.073 0.000 0.861 133 R HN 0.313 nan 8.270 nan 0.000 0.440 134 L N -0.847 120.391 121.223 0.025 0.000 2.627 134 L HA 0.267 4.608 4.340 0.002 0.000 0.233 134 L C 0.902 177.747 176.870 -0.043 0.000 1.144 134 L CA 0.526 55.364 54.840 -0.004 0.000 0.892 134 L CB 0.010 42.078 42.059 0.015 0.000 1.039 134 L HN 0.584 nan 8.230 nan 0.000 0.442 135 G N -0.773 108.005 108.800 -0.037 0.000 2.168 135 G HA2 0.015 3.977 3.960 0.002 0.000 0.197 135 G HA3 0.015 3.977 3.960 0.002 0.000 0.197 135 G C 0.506 175.372 174.900 -0.056 0.000 0.997 135 G CA -0.256 44.814 45.100 -0.051 0.000 0.658 135 G HN 0.809 nan 8.290 nan 0.000 0.513 136 G N -1.438 107.332 108.800 -0.049 0.000 2.661 136 G HA2 0.399 4.361 3.960 0.002 0.000 0.685 136 G HA3 0.399 4.361 3.960 0.002 0.000 0.685 136 G C 1.058 175.918 174.900 -0.068 0.000 1.298 136 G CA 0.800 45.872 45.100 -0.046 0.000 0.855 136 G HN 1.844 nan 8.290 nan 0.000 0.560 137 A N -0.073 122.717 122.820 -0.051 0.000 1.883 137 A HA 0.225 4.546 4.320 0.002 0.000 0.217 137 A C 3.018 180.541 177.584 -0.101 0.000 1.186 137 A CA 3.858 55.861 52.037 -0.056 0.000 0.624 137 A CB -1.047 17.941 19.000 -0.020 0.000 0.822 137 A HN 2.538 nan 8.150 nan 0.000 0.444 138 A N -0.435 122.333 122.820 -0.088 0.000 1.902 138 A HA -0.173 4.149 4.320 0.002 0.000 0.217 138 A C 1.996 179.487 177.584 -0.154 0.000 1.181 138 A CA 2.081 54.059 52.037 -0.100 0.000 0.623 138 A CB -0.528 18.429 19.000 -0.072 0.000 0.818 138 A HN 0.679 nan 8.150 nan 0.000 0.443 139 E N 0.064 120.167 120.200 -0.162 0.000 2.051 139 E HA -0.137 4.214 4.350 0.002 0.000 0.192 139 E C 1.868 178.271 176.600 -0.329 0.000 0.991 139 E CA 1.277 57.556 56.400 -0.201 0.000 0.799 139 E CB -0.312 29.294 29.700 -0.157 0.000 0.748 139 E HN 0.592 nan 8.360 nan 0.000 0.449 140 L N 0.690 121.678 121.223 -0.391 0.000 2.083 140 L HA -0.165 4.176 4.340 0.002 0.000 0.209 140 L C 2.233 178.433 176.870 -1.117 0.000 1.083 140 L CA 0.899 55.291 54.840 -0.746 0.000 0.752 140 L CB -0.607 41.080 42.059 -0.620 0.000 0.899 140 L HN 0.208 nan 8.230 nan 0.000 0.433 141 N N 0.242 118.582 118.700 -0.599 0.000 2.104 141 N HA -0.215 4.526 4.740 0.002 0.000 0.190 141 N C 1.884 177.231 175.510 -0.272 0.000 1.024 141 N CA 1.310 54.162 53.050 -0.330 0.000 0.853 141 N CB -0.276 38.145 38.487 -0.109 0.000 1.008 141 N HN 0.433 nan 8.380 nan 0.000 0.424 142 Q N 0.112 119.744 119.800 -0.280 0.000 2.084 142 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 142 Q C 2.009 177.824 176.000 -0.309 0.000 0.978 142 Q CA 1.312 56.978 55.803 -0.228 0.000 0.844 142 Q CB -0.128 28.494 28.738 -0.192 0.000 0.898 142 Q HN 0.296 nan 8.270 nan 0.000 0.426 143 Q N 0.268 119.771 119.800 -0.496 0.000 2.061 143 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 143 Q C 1.558 177.157 176.000 -0.667 0.000 0.984 143 Q CA 1.653 57.021 55.803 -0.726 0.000 0.846 143 Q CB -0.178 28.015 28.738 -0.910 0.000 0.902 143 Q HN 0.309 nan 8.270 nan 0.000 0.421 144 F N 0.472 120.183 119.950 -0.398 0.000 2.134 144 F HA -0.157 4.371 4.527 0.003 0.000 0.299 144 F C 2.326 178.091 175.800 -0.058 0.000 1.097 144 F CA 1.112 59.031 58.000 -0.135 0.000 1.264 144 F CB -1.005 37.973 39.000 -0.036 0.000 1.001 144 F HN 0.198 nan 8.300 nan 0.000 0.479 145 Q N 0.199 120.043 119.800 0.074 0.000 2.119 145 Q HA -0.204 4.137 4.340 0.002 0.000 0.201 145 Q C 2.199 178.210 176.000 0.018 0.000 0.972 145 Q CA 1.454 57.282 55.803 0.042 0.000 0.847 145 Q CB -0.553 28.183 28.738 -0.003 0.000 0.903 145 Q HN 0.408 nan 8.270 nan 0.000 0.433 146 E N -0.204 119.953 120.200 -0.073 0.000 2.150 146 E HA -0.148 4.203 4.350 0.002 0.000 0.193 146 E C 1.187 177.834 176.600 0.078 0.000 0.985 146 E CA 0.845 57.207 56.400 -0.064 0.000 0.814 146 E CB -0.109 29.484 29.700 -0.178 0.000 0.752 146 E HN 0.332 nan 8.360 nan 0.000 0.466 147 W N 0.161 121.489 121.300 0.046 0.000 2.961 147 W HA 0.308 4.970 4.660 0.002 0.000 0.240 147 W C 1.184 177.712 176.519 0.016 0.000 1.305 147 W CA 1.066 58.432 57.345 0.035 0.000 1.465 147 W CB -0.666 28.825 29.460 0.052 0.000 1.135 147 W HN 0.343 nan 8.180 nan 0.000 0.688 148 G N 0.588 109.508 108.800 0.201 0.000 2.147 148 G HA2 -0.292 3.669 3.960 0.002 0.000 0.244 148 G HA3 -0.292 3.669 3.960 0.002 0.000 0.244 148 G C 0.105 175.061 174.900 0.093 0.000 1.005 148 G CA -0.185 44.982 45.100 0.112 0.000 0.713 148 G HN 0.223 nan 8.290 nan 0.000 0.515 149 L N 0.441 121.745 121.223 0.135 0.000 2.536 149 L HA 0.317 4.658 4.340 0.002 0.000 0.242 149 L C 1.496 178.411 176.870 0.075 0.000 1.280 149 L CA -0.333 54.559 54.840 0.087 0.000 1.221 149 L CB 0.081 42.198 42.059 0.097 0.000 1.449 149 L HN 0.247 nan 8.230 nan 0.000 0.405 150 E N 0.454 120.684 120.200 0.050 0.000 2.418 150 E HA -0.120 4.232 4.350 0.002 0.000 0.197 150 E C 0.782 177.406 176.600 0.040 0.000 1.026 150 E CA 0.773 57.199 56.400 0.044 0.000 0.862 150 E CB 0.132 29.849 29.700 0.028 0.000 0.799 150 E HN 0.667 nan 8.360 nan 0.000 0.518 151 N N -0.279 118.442 118.700 0.034 0.000 2.230 151 N HA 0.028 4.769 4.740 0.002 0.000 0.202 151 N C -0.817 174.717 175.510 0.039 0.000 1.119 151 N CA 0.008 53.079 53.050 0.036 0.000 0.851 151 N CB 1.044 39.551 38.487 0.034 0.000 0.990 151 N HN -0.154 nan 8.380 nan 0.000 0.497 152 T N 1.339 115.916 114.554 0.038 0.000 2.781 152 T HA 0.386 4.737 4.350 0.002 0.000 0.305 152 T C -0.576 174.203 174.700 0.132 0.000 1.001 152 T CA -0.254 61.848 62.100 0.005 0.000 0.950 152 T CB 1.074 69.852 68.868 -0.149 0.000 0.955 152 T HN -0.255 nan 8.240 nan 0.000 0.471 153 V N 5.153 125.140 119.914 0.122 0.000 2.569 153 V HA 0.431 4.553 4.120 0.002 0.000 0.301 153 V C -0.200 175.978 176.094 0.140 0.000 1.044 153 V CA -0.951 61.445 62.300 0.160 0.000 0.874 153 V CB 1.956 33.835 31.823 0.093 0.000 1.002 153 V HN 0.801 nan 8.190 nan 0.000 0.424 154 I N 4.453 125.127 120.570 0.174 0.000 2.322 154 I HA 0.307 4.478 4.170 0.002 0.000 0.292 154 I C 0.893 177.050 176.117 0.066 0.000 1.060 154 I CA -0.002 61.370 61.300 0.121 0.000 1.309 154 I CB 0.612 38.695 38.000 0.139 0.000 1.415 154 I HN 0.628 nan 8.210 nan 0.000 0.492 155 N N 4.682 123.413 118.700 0.051 0.000 2.368 155 N HA 0.163 4.904 4.740 0.002 0.000 0.178 155 N C -0.031 175.493 175.510 0.024 0.000 1.076 155 N CA 0.377 53.447 53.050 0.032 0.000 0.889 155 N CB 0.499 39.004 38.487 0.030 0.000 1.040 155 N HN 0.588 nan 8.380 nan 0.000 0.463 156 N N 0.025 118.742 118.700 0.028 0.000 2.708 156 N HA 0.326 5.068 4.740 0.002 0.000 0.257 156 N C -2.889 172.634 175.510 0.021 0.000 1.373 156 N CA -0.858 52.205 53.050 0.020 0.000 0.843 156 N CB 2.380 40.878 38.487 0.019 0.000 1.503 156 N HN -0.179 nan 8.380 nan 0.000 0.504 157 P HA 0.139 nan 4.420 nan 0.000 0.270 157 P C -0.043 177.264 177.300 0.012 0.000 1.223 157 P CA -0.356 62.751 63.100 0.011 0.000 0.785 157 P CB 0.692 32.394 31.700 0.003 0.000 0.923 158 L N 3.719 124.947 121.223 0.009 0.000 2.452 158 L HA 0.096 4.438 4.340 0.002 0.000 0.267 158 L C -0.890 175.978 176.870 -0.003 0.000 1.188 158 L CA -1.285 53.558 54.840 0.006 0.000 0.821 158 L CB 0.044 42.104 42.059 0.001 0.000 1.102 158 L HN 0.360 nan 8.230 nan 0.000 0.470 159 P HA -0.111 nan 4.420 nan 0.000 0.233 159 P C 0.187 177.498 177.300 0.018 0.000 1.167 159 P CA 0.362 63.467 63.100 0.007 0.000 0.770 159 P CB 0.122 31.826 31.700 0.008 0.000 0.837 160 D N -0.928 119.484 120.400 0.020 0.000 2.735 160 D HA -0.171 4.470 4.640 0.002 0.000 0.235 160 D C 0.943 177.264 176.300 0.035 0.000 1.175 160 D CA 0.289 54.305 54.000 0.027 0.000 0.683 160 D CB -0.963 39.854 40.800 0.030 0.000 1.008 160 D HN -0.058 nan 8.370 nan 0.000 0.416 161 M N 0.071 119.695 119.600 0.039 0.000 2.374 161 M HA -0.096 4.385 4.480 0.002 0.000 0.264 161 M C 1.850 178.189 176.300 0.065 0.000 1.067 161 M CA 1.103 56.437 55.300 0.057 0.000 1.103 161 M CB -0.425 32.215 32.600 0.067 0.000 1.402 161 M HN 0.236 nan 8.290 nan 0.000 0.444 162 K N 0.027 120.457 120.400 0.051 0.000 2.439 162 K HA 0.095 4.416 4.320 0.002 0.000 0.197 162 K C 0.972 177.601 176.600 0.048 0.000 1.041 162 K CA 0.815 57.132 56.287 0.049 0.000 0.970 162 K CB -0.174 32.348 32.500 0.036 0.000 0.773 162 K HN 0.529 nan 8.250 nan 0.000 0.479 163 G N 2.494 111.322 108.800 0.047 0.000 2.248 163 G HA2 -0.272 3.689 3.960 0.002 0.000 0.263 163 G HA3 -0.272 3.689 3.960 0.002 0.000 0.263 163 G C 0.773 175.699 174.900 0.043 0.000 1.082 163 G CA 0.803 45.932 45.100 0.048 0.000 0.863 163 G HN 0.393 nan 8.290 nan 0.000 0.495 164 T N -2.843 111.734 114.554 0.038 0.000 3.043 164 T HA 0.102 4.453 4.350 0.002 0.000 0.263 164 T C 0.974 175.697 174.700 0.039 0.000 1.094 164 T CA 0.827 62.947 62.100 0.034 0.000 1.127 164 T CB 0.191 69.076 68.868 0.028 0.000 0.905 164 T HN 0.310 nan 8.240 nan 0.000 0.490 165 N N 3.095 121.822 118.700 0.045 0.000 2.530 165 N HA 0.372 5.114 4.740 0.002 0.000 0.273 165 N C -0.011 175.533 175.510 0.056 0.000 1.173 165 N CA 0.080 53.162 53.050 0.053 0.000 0.967 165 N CB 1.448 39.969 38.487 0.056 0.000 1.109 165 N HN 0.659 nan 8.380 nan 0.000 0.453 166 T N -2.432 112.156 114.554 0.058 0.000 2.916 166 T HA 0.761 5.113 4.350 0.002 0.000 0.292 166 T C 0.046 174.777 174.700 0.050 0.000 1.055 166 T CA -0.669 61.469 62.100 0.062 0.000 1.009 166 T CB 2.317 71.218 68.868 0.056 0.000 1.118 166 T HN 0.359 nan 8.240 nan 0.000 0.497 167 T N -0.226 114.371 114.554 0.071 0.000 2.648 167 T HA 0.741 5.093 4.350 0.002 0.000 0.304 167 T C -1.607 173.156 174.700 0.105 0.000 1.312 167 T CA -0.131 61.996 62.100 0.047 0.000 1.023 167 T CB 1.157 70.025 68.868 0.000 0.000 1.612 167 T HN 1.461 nan 8.240 nan 0.000 0.487 168 S N 0.325 116.069 115.700 0.073 0.000 2.564 168 S HA 0.635 5.106 4.470 0.002 0.000 0.274 168 S C -2.506 172.113 174.600 0.031 0.000 1.124 168 S CA -1.153 57.116 58.200 0.115 0.000 0.869 168 S CB 1.731 64.987 63.200 0.093 0.000 1.105 168 S HN 0.438 nan 8.310 nan 0.000 0.472 169 P HA -0.138 nan 4.420 nan 0.000 0.216 169 P C 1.640 178.927 177.300 -0.022 0.000 1.153 169 P CA 1.236 64.322 63.100 -0.023 0.000 0.858 169 P CB -0.002 31.687 31.700 -0.019 0.000 0.789 170 R N 0.352 120.794 120.500 -0.096 0.000 2.096 170 R HA -0.189 4.153 4.340 0.002 0.000 0.240 170 R C 1.737 177.905 176.300 -0.220 0.000 1.139 170 R CA 2.159 58.048 56.100 -0.352 0.000 0.952 170 R CB -1.491 28.597 30.300 -0.354 0.000 0.854 170 R HN 0.063 nan 8.270 nan 0.000 0.436 171 D N -0.024 120.314 120.400 -0.103 0.000 2.092 171 D HA -0.140 4.501 4.640 0.002 0.000 0.193 171 D C 1.951 178.234 176.300 -0.027 0.000 0.994 171 D CA 1.709 55.672 54.000 -0.061 0.000 0.828 171 D CB -0.223 40.553 40.800 -0.040 0.000 0.963 171 D HN 0.268 nan 8.370 nan 0.000 0.450 172 L N 0.396 121.625 121.223 0.009 0.000 2.046 172 L HA -0.126 4.215 4.340 0.002 0.000 0.208 172 L C 2.495 179.462 176.870 0.162 0.000 1.077 172 L CA 1.200 56.109 54.840 0.115 0.000 0.747 172 L CB -0.448 41.680 42.059 0.116 0.000 0.896 172 L HN -0.020 nan 8.230 nan 0.000 0.432 173 A N -0.509 122.363 122.820 0.086 0.000 1.933 173 A HA -0.176 4.145 4.320 0.002 0.000 0.218 173 A C 2.353 180.003 177.584 0.111 0.000 1.175 173 A CA 2.257 54.373 52.037 0.131 0.000 0.628 173 A CB -0.815 18.360 19.000 0.292 0.000 0.814 173 A HN 0.399 nan 8.150 nan 0.000 0.444 174 T N -0.112 114.451 114.554 0.016 0.000 2.857 174 T HA -0.055 4.296 4.350 0.002 0.000 0.266 174 T C 1.803 176.498 174.700 -0.007 0.000 1.048 174 T CA 1.234 63.319 62.100 -0.024 0.000 1.139 174 T CB -0.272 68.536 68.868 -0.099 0.000 0.874 174 T HN 0.297 nan 8.240 nan 0.000 0.455 175 L N 1.059 122.284 121.223 0.004 0.000 2.017 175 L HA 0.039 4.380 4.340 0.002 0.000 0.208 175 L C 2.356 179.266 176.870 0.066 0.000 1.073 175 L CA 1.787 56.591 54.840 -0.061 0.000 0.745 175 L CB -0.730 41.214 42.059 -0.192 0.000 0.894 175 L HN 0.140 nan 8.230 nan 0.000 0.432 176 M N -0.999 118.765 119.600 0.272 0.000 2.149 176 M HA -0.205 4.276 4.480 0.002 0.000 0.261 176 M C 2.034 178.389 176.300 0.091 0.000 1.064 176 M CA 1.806 57.233 55.300 0.210 0.000 1.102 176 M CB -0.732 31.919 32.600 0.085 0.000 1.369 176 M HN 0.378 nan 8.290 nan 0.000 0.408 177 L N 0.058 121.332 121.223 0.085 0.000 2.012 177 L HA -0.237 4.105 4.340 0.002 0.000 0.210 177 L C 2.032 178.919 176.870 0.028 0.000 1.073 177 L CA 2.032 56.918 54.840 0.077 0.000 0.748 177 L CB -0.759 41.346 42.059 0.077 0.000 0.891 177 L HN 0.302 nan 8.230 nan 0.000 0.431 178 K N -0.562 119.827 120.400 -0.017 0.000 2.009 178 K HA -0.174 4.147 4.320 0.002 0.000 0.210 178 K C 2.058 178.624 176.600 -0.057 0.000 1.049 178 K CA 1.746 57.998 56.287 -0.059 0.000 0.929 178 K CB -0.359 32.059 32.500 -0.136 0.000 0.714 178 K HN 0.276 nan 8.250 nan 0.000 0.440 179 I N 0.954 121.490 120.570 -0.057 0.000 2.163 179 I HA -0.206 3.965 4.170 0.002 0.000 0.243 179 I C 2.523 178.632 176.117 -0.014 0.000 1.085 179 I CA 1.882 63.160 61.300 -0.037 0.000 1.347 179 I CB -1.691 36.318 38.000 0.014 0.000 1.044 179 I HN 0.328 nan 8.210 nan 0.000 0.408 180 G N 0.184 108.988 108.800 0.006 0.000 2.448 180 G HA2 -0.208 3.754 3.960 0.002 0.000 0.219 180 G HA3 -0.208 3.754 3.960 0.002 0.000 0.219 180 G C 1.442 176.349 174.900 0.011 0.000 1.127 180 G CA 0.184 45.289 45.100 0.009 0.000 0.766 180 G HN 0.364 nan 8.290 nan 0.000 0.552 181 Q N -0.117 119.691 119.800 0.014 0.000 2.482 181 Q HA 0.129 4.470 4.340 0.002 0.000 0.209 181 Q C 1.780 177.780 176.000 -0.000 0.000 0.961 181 Q CA 0.708 56.519 55.803 0.013 0.000 0.945 181 Q CB 0.219 28.969 28.738 0.020 0.000 1.012 181 Q HN 0.586 nan 8.270 nan 0.000 0.515 182 G N 0.981 109.775 108.800 -0.011 0.000 2.141 182 G HA2 -0.232 3.729 3.960 0.002 0.000 0.231 182 G HA3 -0.232 3.729 3.960 0.002 0.000 0.231 182 G C -0.168 174.721 174.900 -0.019 0.000 0.984 182 G CA 0.029 45.120 45.100 -0.014 0.000 0.660 182 G HN 0.365 nan 8.290 nan 0.000 0.525 183 E N -1.014 119.167 120.200 -0.031 0.000 2.280 183 E HA 0.766 5.117 4.350 0.002 0.000 0.264 183 E C 1.573 178.133 176.600 -0.067 0.000 1.064 183 E CA -0.316 56.061 56.400 -0.039 0.000 0.900 183 E CB 1.152 30.824 29.700 -0.047 0.000 1.123 183 E HN 0.305 nan 8.360 nan 0.000 0.418 184 I N -1.631 118.910 120.570 -0.047 0.000 4.538 184 I HA -0.401 3.771 4.170 0.002 0.000 0.053 184 I C 0.002 176.128 176.117 0.015 0.000 0.613 184 I CA 1.108 62.381 61.300 -0.044 0.000 0.944 184 I CB -0.975 36.863 38.000 -0.269 0.000 0.852 184 I HN 0.412 nan 8.210 nan 0.000 0.162 185 L N 1.814 123.029 121.223 -0.012 0.000 2.344 185 L HA 0.457 4.798 4.340 0.002 0.000 0.272 185 L C 0.840 177.712 176.870 0.002 0.000 1.035 185 L CA -0.334 54.516 54.840 0.016 0.000 0.807 185 L CB 1.635 43.694 42.059 -0.001 0.000 1.237 185 L HN 0.416 nan 8.230 nan 0.000 0.442 186 S N 1.288 116.996 115.700 0.013 0.000 2.569 186 S HA 0.101 4.573 4.470 0.002 0.000 0.274 186 S C -1.864 172.722 174.600 -0.023 0.000 1.353 186 S CA -0.803 57.398 58.200 0.001 0.000 1.023 186 S CB 0.573 63.780 63.200 0.013 0.000 0.876 186 S HN 0.446 nan 8.310 nan 0.000 0.540 187 P HA -0.174 nan 4.420 nan 0.000 0.215 187 P C 1.691 178.962 177.300 -0.048 0.000 1.157 187 P CA 1.778 64.859 63.100 -0.031 0.000 0.874 187 P CB -0.074 31.615 31.700 -0.018 0.000 0.790 188 R N -0.748 119.730 120.500 -0.038 0.000 2.115 188 R HA 0.014 4.356 4.340 0.002 0.000 0.230 188 R C 1.994 178.232 176.300 -0.104 0.000 1.111 188 R CA 1.981 58.053 56.100 -0.046 0.000 0.976 188 R CB -1.332 28.960 30.300 -0.012 0.000 0.870 188 R HN -0.028 nan 8.270 nan 0.000 0.445 189 S N 0.564 116.192 115.700 -0.119 0.000 2.383 189 S HA -0.082 4.390 4.470 0.002 0.000 0.227 189 S C 1.818 176.143 174.600 -0.459 0.000 1.026 189 S CA 1.195 59.209 58.200 -0.310 0.000 0.981 189 S CB -0.304 62.841 63.200 -0.091 0.000 0.818 189 S HN 0.433 nan 8.310 nan 0.000 0.472 190 R N 1.345 121.707 120.500 -0.229 0.000 2.083 190 R HA -0.156 4.186 4.340 0.002 0.000 0.237 190 R C 1.514 177.704 176.300 -0.184 0.000 1.137 190 R CA 1.927 57.920 56.100 -0.179 0.000 0.951 190 R CB -0.361 29.883 30.300 -0.094 0.000 0.851 190 R HN 0.236 nan 8.270 nan 0.000 0.434 191 D N -0.169 120.141 120.400 -0.150 0.000 2.106 191 D HA -0.204 4.438 4.640 0.002 0.000 0.191 191 D C 1.997 178.217 176.300 -0.133 0.000 0.997 191 D CA 1.412 55.346 54.000 -0.110 0.000 0.834 191 D CB -0.200 40.556 40.800 -0.073 0.000 0.956 191 D HN 0.168 nan 8.370 nan 0.000 0.448 192 R N 0.089 120.463 120.500 -0.209 0.000 2.062 192 R HA -0.029 4.312 4.340 0.002 0.000 0.231 192 R C 2.432 178.611 176.300 -0.203 0.000 1.136 192 R CA 0.639 56.628 56.100 -0.185 0.000 0.948 192 R CB -0.693 29.481 30.300 -0.211 0.000 0.845 192 R HN 0.163 nan 8.270 nan 0.000 0.430 193 L N 0.348 121.292 121.223 -0.464 0.000 2.013 193 L HA -0.220 4.121 4.340 0.002 0.000 0.212 193 L C 1.909 178.752 176.870 -0.044 0.000 1.073 193 L CA 1.715 56.446 54.840 -0.182 0.000 0.753 193 L CB -0.263 41.683 42.059 -0.188 0.000 0.890 193 L HN 0.275 nan 8.230 nan 0.000 0.432 194 L N -0.667 120.507 121.223 -0.082 0.000 2.109 194 L HA -0.199 4.142 4.340 0.002 0.000 0.207 194 L C 2.223 179.068 176.870 -0.041 0.000 1.086 194 L CA 1.544 56.350 54.840 -0.057 0.000 0.760 194 L CB -0.686 41.336 42.059 -0.061 0.000 0.910 194 L HN 0.426 nan 8.230 nan 0.000 0.437 195 D N 0.596 120.973 120.400 -0.038 0.000 2.097 195 D HA -0.197 4.444 4.640 0.002 0.000 0.195 195 D C 2.179 178.478 176.300 -0.001 0.000 0.989 195 D CA 1.239 55.229 54.000 -0.016 0.000 0.827 195 D CB 0.052 40.846 40.800 -0.010 0.000 0.966 195 D HN 0.220 nan 8.370 nan 0.000 0.456 196 I N -0.012 120.569 120.570 0.018 0.000 2.163 196 I HA -0.263 3.909 4.170 0.002 0.000 0.243 196 I C 2.305 178.417 176.117 -0.007 0.000 1.085 196 I CA 0.993 62.313 61.300 0.033 0.000 1.347 196 I CB -0.265 37.795 38.000 0.100 0.000 1.044 196 I HN 0.153 nan 8.210 nan 0.000 0.408 197 M N -0.364 119.223 119.600 -0.023 0.000 2.630 197 M HA -0.080 4.401 4.480 0.002 0.000 0.254 197 M C 1.721 177.971 176.300 -0.083 0.000 1.092 197 M CA 1.126 56.374 55.300 -0.085 0.000 1.087 197 M CB -0.194 32.341 32.600 -0.108 0.000 1.453 197 M HN 0.127 nan 8.290 nan 0.000 0.509 198 R N -0.448 120.032 120.500 -0.034 0.000 2.317 198 R HA 0.124 4.465 4.340 0.002 0.000 0.208 198 R C 0.950 177.251 176.300 0.000 0.000 0.914 198 R CA 0.215 56.315 56.100 -0.000 0.000 1.060 198 R CB 0.331 30.631 30.300 -0.000 0.000 1.015 198 R HN 0.260 nan 8.270 nan 0.000 0.498 199 R N 0.475 120.963 120.500 -0.021 0.000 2.629 199 R HA 0.061 4.403 4.340 0.002 0.000 0.386 199 R C 0.047 176.328 176.300 -0.031 0.000 1.071 199 R CA -0.063 56.029 56.100 -0.013 0.000 1.104 199 R CB 1.084 31.381 30.300 -0.005 0.000 1.370 199 R HN 0.104 nan 8.270 nan 0.000 0.574 200 T N -2.432 112.081 114.554 -0.068 0.000 2.813 200 T HA 0.100 4.451 4.350 0.002 0.000 0.297 200 T C 1.352 176.032 174.700 -0.033 0.000 1.036 200 T CA -0.445 61.602 62.100 -0.090 0.000 1.044 200 T CB 1.565 70.303 68.868 -0.218 0.000 0.993 200 T HN -0.022 nan 8.240 nan 0.000 0.535 201 V N -1.875 118.024 119.914 -0.025 0.000 3.660 201 V HA 0.309 4.431 4.120 0.002 0.000 0.276 201 V C 0.878 176.980 176.094 0.014 0.000 1.317 201 V CA 0.356 62.656 62.300 -0.001 0.000 1.097 201 V CB -0.801 31.020 31.823 -0.003 0.000 0.863 201 V HN 1.076 nan 8.190 nan 0.000 0.438 202 T N -0.119 114.446 114.554 0.019 0.000 2.929 202 T HA 0.483 4.834 4.350 0.002 0.000 0.331 202 T C -0.015 174.758 174.700 0.121 0.000 1.120 202 T CA -0.411 61.715 62.100 0.044 0.000 0.973 202 T CB 0.167 69.051 68.868 0.026 0.000 1.036 202 T HN 0.363 nan 8.240 nan 0.000 0.502 203 N N 1.848 120.604 118.700 0.093 0.000 2.416 203 N HA 0.064 4.806 4.740 0.002 0.000 0.267 203 N C 1.191 176.702 175.510 0.003 0.000 1.294 203 N CA -0.049 53.051 53.050 0.084 0.000 0.891 203 N CB 1.165 39.693 38.487 0.068 0.000 1.238 203 N HN 0.817 nan 8.380 nan 0.000 0.508 204 T N -2.539 112.021 114.554 0.010 0.000 3.129 204 T HA 0.260 4.611 4.350 0.002 0.000 0.251 204 T C 1.425 176.113 174.700 -0.020 0.000 1.117 204 T CA 0.190 62.285 62.100 -0.009 0.000 1.034 204 T CB 0.343 69.210 68.868 -0.002 0.000 0.968 204 T HN 0.033 nan 8.240 nan 0.000 0.526 205 L N -0.585 120.621 121.223 -0.028 0.000 2.956 205 L HA 0.451 4.793 4.340 0.002 0.000 0.188 205 L C 2.298 179.134 176.870 -0.057 0.000 1.348 205 L CA -0.464 54.358 54.840 -0.030 0.000 2.334 205 L CB -0.573 41.479 42.059 -0.011 0.000 2.247 205 L HN 0.011 nan 8.230 nan 0.000 1.007 206 L N 0.538 121.709 121.223 -0.087 0.000 2.013 206 L HA -0.160 4.182 4.340 0.002 0.000 0.212 206 L C -0.464 176.329 176.870 -0.128 0.000 1.073 206 L CA 1.637 56.427 54.840 -0.083 0.000 0.753 206 L CB -1.693 40.304 42.059 -0.103 0.000 0.890 206 L HN 0.310 nan 8.230 nan 0.000 0.432 207 P HA -0.150 nan 4.420 nan 0.000 0.220 207 P C 1.380 178.601 177.300 -0.133 0.000 1.148 207 P CA 1.570 64.547 63.100 -0.204 0.000 0.803 207 P CB -0.066 31.487 31.700 -0.245 0.000 0.782 208 A N -0.122 122.638 122.820 -0.101 0.000 2.076 208 A HA -0.074 4.247 4.320 0.002 0.000 0.220 208 A C 2.240 179.771 177.584 -0.088 0.000 1.160 208 A CA 1.892 53.882 52.037 -0.079 0.000 0.653 208 A CB -1.637 17.331 19.000 -0.053 0.000 0.801 208 A HN 0.331 nan 8.150 nan 0.000 0.455 209 G N -1.275 107.473 108.800 -0.088 0.000 3.088 209 G HA2 0.407 4.369 3.960 0.002 0.000 0.217 209 G HA3 0.407 4.369 3.960 0.002 0.000 0.217 209 G C 0.438 175.222 174.900 -0.193 0.000 1.159 209 G CA -0.325 44.721 45.100 -0.090 0.000 0.760 209 G HN 0.375 nan 8.290 nan 0.000 0.550 210 L N 0.802 121.853 121.223 -0.287 0.000 2.399 210 L HA 0.575 4.916 4.340 0.002 0.000 0.266 210 L C 1.152 177.590 176.870 -0.719 0.000 1.114 210 L CA -0.880 53.569 54.840 -0.652 0.000 0.804 210 L CB 1.038 42.863 42.059 -0.390 0.000 1.146 210 L HN 0.075 nan 8.230 nan 0.000 0.451 211 G N 0.386 108.435 108.800 -1.253 0.000 2.537 211 G HA2 0.219 4.180 3.960 0.002 0.000 0.273 211 G HA3 0.219 4.180 3.960 0.002 0.000 0.273 211 G C -0.552 174.215 174.900 -0.222 0.000 1.189 211 G CA -0.592 44.199 45.100 -0.515 0.000 0.881 211 G HN 0.615 nan 8.290 nan 0.000 0.535 212 K N -0.270 120.079 120.400 -0.086 0.000 2.484 212 K HA 0.354 4.675 4.320 0.002 0.000 0.280 212 K C 1.315 177.918 176.600 0.005 0.000 1.013 212 K CA 1.324 57.588 56.287 -0.039 0.000 1.029 212 K CB 0.048 32.538 32.500 -0.018 0.000 0.902 212 K HN 1.094 nan 8.250 nan 0.000 0.481 213 G N 1.828 110.628 108.800 0.000 0.000 2.194 213 G HA2 -0.256 3.706 3.960 0.002 0.000 0.236 213 G HA3 -0.256 3.706 3.960 0.002 0.000 0.236 213 G C 0.038 174.962 174.900 0.040 0.000 0.987 213 G CA -0.035 45.080 45.100 0.024 0.000 0.635 213 G HN 0.898 nan 8.290 nan 0.000 0.520 214 A N 0.413 123.259 122.820 0.043 0.000 2.340 214 A HA 0.818 5.139 4.320 0.002 0.000 0.268 214 A C 0.688 178.278 177.584 0.010 0.000 1.100 214 A CA 1.140 53.221 52.037 0.073 0.000 0.803 214 A CB 0.634 19.709 19.000 0.124 0.000 1.043 214 A HN 1.824 nan 8.150 nan 0.000 0.488 215 T N -0.556 114.002 114.554 0.006 0.000 2.924 215 T HA 0.703 5.055 4.350 0.002 0.000 0.291 215 T C -0.539 174.135 174.700 -0.044 0.000 1.045 215 T CA -0.606 61.482 62.100 -0.019 0.000 1.015 215 T CB 1.193 70.053 68.868 -0.012 0.000 1.103 215 T HN 0.962 nan 8.240 nan 0.000 0.496 216 I N 1.250 121.795 120.570 -0.042 0.000 2.610 216 I HA 0.636 4.807 4.170 0.002 0.000 0.289 216 I C -1.037 175.100 176.117 0.033 0.000 1.163 216 I CA -1.064 60.203 61.300 -0.055 0.000 1.044 216 I CB 1.589 39.512 38.000 -0.129 0.000 1.251 216 I HN 1.055 nan 8.210 nan 0.000 0.424 217 A N 6.463 129.281 122.820 -0.005 0.000 2.260 217 A HA 0.752 5.073 4.320 0.002 0.000 0.308 217 A C -0.866 176.710 177.584 -0.013 0.000 1.254 217 A CA -0.031 52.000 52.037 -0.010 0.000 0.874 217 A CB 0.012 18.966 19.000 -0.077 0.000 1.153 217 A HN 0.984 nan 8.150 nan 0.000 0.527 218 H N -0.268 118.694 119.070 -0.179 0.000 2.933 218 H HA 0.858 5.415 4.556 0.002 0.000 0.310 218 H C -1.121 174.107 175.328 -0.166 0.000 1.351 218 H CA -1.069 54.851 56.048 -0.212 0.000 1.137 218 H CB 1.327 31.000 29.762 -0.148 0.000 1.853 218 H HN 0.430 nan 8.280 nan 0.000 0.539 219 K N 1.085 121.348 120.400 -0.227 0.000 2.581 219 K HA 0.324 4.646 4.320 0.002 0.000 0.249 219 K C -1.082 175.496 176.600 -0.038 0.000 0.966 219 K CA -0.081 56.088 56.287 -0.196 0.000 0.811 219 K CB 1.748 34.193 32.500 -0.092 0.000 1.223 219 K HN 0.952 nan 8.250 nan 0.000 0.438 220 T N -0.010 114.527 114.554 -0.028 0.000 2.816 220 T HA 0.809 5.160 4.350 0.002 0.000 0.282 220 T C 0.397 175.097 174.700 -0.000 0.000 0.993 220 T CA -0.459 61.654 62.100 0.022 0.000 0.994 220 T CB 1.463 70.354 68.868 0.040 0.000 1.025 220 T HN 0.606 nan 8.240 nan 0.000 0.529 221 G N -0.077 108.722 108.800 -0.002 0.000 2.719 221 G HA2 0.533 4.494 3.960 0.002 0.000 0.298 221 G HA3 0.533 4.494 3.960 0.002 0.000 0.298 221 G C -2.126 172.765 174.900 -0.016 0.000 1.411 221 G CA -0.636 44.460 45.100 -0.006 0.000 0.991 221 G HN 0.801 nan 8.290 nan 0.000 0.509 222 D N 0.741 121.128 120.400 -0.021 0.000 2.861 222 D HA 0.267 4.908 4.640 0.002 0.000 0.216 222 D C 0.393 176.664 176.300 -0.048 0.000 1.323 222 D CA -0.545 53.428 54.000 -0.045 0.000 0.917 222 D CB 1.489 42.258 40.800 -0.051 0.000 1.582 222 D HN 0.518 nan 8.370 nan 0.000 0.576 223 I N 1.199 121.730 120.570 -0.064 0.000 3.833 223 I HA 0.640 4.812 4.170 0.002 0.000 0.328 223 I C 1.089 177.101 176.117 -0.176 0.000 1.554 223 I CA -0.116 61.151 61.300 -0.055 0.000 1.116 223 I CB 0.672 38.675 38.000 0.005 0.000 1.182 223 I HN 0.533 nan 8.210 nan 0.000 0.459 224 G N 3.479 112.063 108.800 -0.359 0.000 4.365 224 G HA2 -0.388 3.573 3.960 0.002 0.000 0.214 224 G HA3 -0.388 3.573 3.960 0.002 0.000 0.214 224 G C 0.709 175.282 174.900 -0.545 0.000 1.450 224 G CA 0.555 45.105 45.100 -0.916 0.000 0.937 224 G HN 0.573 nan 8.290 nan 0.000 0.625 225 I N 0.261 120.678 120.570 -0.255 0.000 3.111 225 I HA 0.561 4.732 4.170 0.002 0.000 0.272 225 I C 0.554 176.668 176.117 -0.005 0.000 1.268 225 I CA 0.263 61.539 61.300 -0.039 0.000 1.467 225 I CB 0.056 38.104 38.000 0.080 0.000 1.087 225 I HN 0.290 nan 8.210 nan 0.000 0.467 226 V N 0.971 120.870 119.914 -0.024 0.000 2.733 226 V HA 0.576 4.697 4.120 0.002 0.000 0.306 226 V C -0.764 175.317 176.094 -0.021 0.000 1.084 226 V CA -0.746 61.567 62.300 0.021 0.000 0.905 226 V CB 2.340 34.211 31.823 0.079 0.000 1.010 226 V HN 0.004 nan 8.190 nan 0.000 0.424 227 V N 3.324 123.226 119.914 -0.021 0.000 2.789 227 V HA 1.059 5.181 4.120 0.002 0.000 0.311 227 V C 0.034 176.097 176.094 -0.051 0.000 1.073 227 V CA 0.597 62.874 62.300 -0.038 0.000 0.921 227 V CB 1.989 33.787 31.823 -0.042 0.000 1.009 227 V HN 1.198 nan 8.190 nan 0.000 0.426 228 G N 3.306 112.077 108.800 -0.048 0.000 2.559 228 G HA2 0.616 4.577 3.960 0.002 0.000 0.291 228 G HA3 0.616 4.577 3.960 0.002 0.000 0.291 228 G C -2.297 172.583 174.900 -0.033 0.000 1.424 228 G CA -0.309 44.751 45.100 -0.067 0.000 0.786 228 G HN 0.790 nan 8.290 nan 0.000 0.485 229 D N -1.215 119.161 120.400 -0.040 0.000 2.745 229 D HA 0.678 5.320 4.640 0.002 0.000 0.221 229 D C -0.770 175.508 176.300 -0.037 0.000 1.237 229 D CA 0.404 54.405 54.000 0.002 0.000 0.781 229 D CB 2.005 42.819 40.800 0.023 0.000 1.575 229 D HN 1.041 nan 8.370 nan 0.000 0.482 230 A N 1.108 123.915 122.820 -0.023 0.000 2.520 230 A HA 0.958 5.279 4.320 0.002 0.000 0.298 230 A C -0.124 177.385 177.584 -0.125 0.000 1.051 230 A CA 0.184 52.174 52.037 -0.078 0.000 0.690 230 A CB 1.753 20.724 19.000 -0.050 0.000 1.281 230 A HN 0.912 nan 8.150 nan 0.000 0.402 231 G N -0.218 108.494 108.800 -0.147 0.000 2.356 231 G HA2 0.539 4.500 3.960 0.002 0.000 0.281 231 G HA3 0.539 4.500 3.960 0.002 0.000 0.281 231 G C -1.436 173.373 174.900 -0.151 0.000 1.246 231 G CA -0.058 44.920 45.100 -0.204 0.000 0.889 231 G HN 1.176 nan 8.290 nan 0.000 0.486 232 M N 0.971 120.477 119.600 -0.156 0.000 2.311 232 M HA 0.686 5.167 4.480 0.002 0.000 0.325 232 M C -1.227 174.955 176.300 -0.197 0.000 1.061 232 M CA -0.714 54.497 55.300 -0.149 0.000 0.957 232 M CB 2.003 34.539 32.600 -0.105 0.000 1.646 232 M HN 0.327 nan 8.290 nan 0.000 0.434 233 V N 4.266 123.968 119.914 -0.353 0.000 2.398 233 V HA 0.413 4.534 4.120 0.002 0.000 0.286 233 V C -0.679 175.246 176.094 -0.282 0.000 1.026 233 V CA -0.763 61.292 62.300 -0.409 0.000 0.868 233 V CB 1.623 32.936 31.823 -0.850 0.000 0.982 233 V HN 0.744 nan 8.190 nan 0.000 0.443 234 D N 5.448 125.780 120.400 -0.113 0.000 2.280 234 D HA 0.476 5.117 4.640 0.002 0.000 0.236 234 D C -0.312 176.013 176.300 0.041 0.000 1.082 234 D CA -0.192 53.787 54.000 -0.035 0.000 0.834 234 D CB 1.949 42.734 40.800 -0.025 0.000 1.100 234 D HN 0.399 nan 8.370 nan 0.000 0.486 235 M N 2.481 122.124 119.600 0.070 0.000 2.314 235 M HA 0.200 4.681 4.480 0.002 0.000 0.342 235 M C -1.418 174.929 176.300 0.079 0.000 1.171 235 M CA -1.836 53.539 55.300 0.126 0.000 1.098 235 M CB 1.532 34.175 32.600 0.071 0.000 1.559 235 M HN 0.013 nan 8.290 nan 0.000 0.459 236 P HA -0.175 nan 4.420 nan 0.000 0.218 236 P C 0.448 177.768 177.300 0.033 0.000 1.146 236 P CA 1.403 64.539 63.100 0.061 0.000 0.813 236 P CB -0.336 31.409 31.700 0.075 0.000 0.778 237 N N -1.206 117.508 118.700 0.023 0.000 2.521 237 N HA 0.026 4.768 4.740 0.002 0.000 0.188 237 N C 1.309 176.813 175.510 -0.011 0.000 1.146 237 N CA 1.159 54.209 53.050 -0.001 0.000 0.893 237 N CB -0.916 37.561 38.487 -0.017 0.000 0.975 237 N HN 0.240 nan 8.380 nan 0.000 0.451 238 G N -1.341 107.455 108.800 -0.006 0.000 2.213 238 G HA2 -0.258 3.703 3.960 0.002 0.000 0.226 238 G HA3 -0.258 3.703 3.960 0.002 0.000 0.226 238 G C -0.192 174.694 174.900 -0.023 0.000 0.992 238 G CA 0.017 45.108 45.100 -0.014 0.000 0.632 238 G HN 0.471 nan 8.290 nan 0.000 0.511 239 Q N -0.094 119.689 119.800 -0.029 0.000 2.256 239 Q HA 0.663 5.005 4.340 0.002 0.000 0.232 239 Q C 0.243 176.237 176.000 -0.011 0.000 0.965 239 Q CA -0.345 55.431 55.803 -0.046 0.000 0.908 239 Q CB 1.334 30.018 28.738 -0.091 0.000 1.209 239 Q HN 0.433 nan 8.270 nan 0.000 0.489 240 R N 0.930 121.420 120.500 -0.017 0.000 2.725 240 R HA 0.456 4.797 4.340 0.002 0.000 0.277 240 R C -1.912 174.432 176.300 0.072 0.000 0.987 240 R CA -0.485 55.616 56.100 0.002 0.000 0.901 240 R CB 1.351 31.641 30.300 -0.016 0.000 1.207 240 R HN 0.698 nan 8.270 nan 0.000 0.463 241 Y N 0.621 120.924 120.300 0.005 0.000 2.562 241 Y HA 0.586 5.137 4.550 0.001 0.000 0.345 241 Y C -1.072 174.907 175.900 0.131 0.000 1.045 241 Y CA -1.302 56.831 58.100 0.055 0.000 1.028 241 Y CB 1.059 39.594 38.460 0.125 0.000 1.297 241 Y HN 0.303 nan 8.280 nan 0.000 0.463 242 V N 0.350 120.458 119.914 0.324 0.000 2.644 242 V HA 0.998 5.120 4.120 0.002 0.000 0.295 242 V C -0.122 176.130 176.094 0.263 0.000 1.053 242 V CA -0.334 62.097 62.300 0.217 0.000 0.987 242 V CB 0.728 32.683 31.823 0.221 0.000 1.006 242 V HN 1.437 nan 8.190 nan 0.000 0.472 243 A N 2.880 125.716 122.820 0.028 0.000 2.455 243 A HA 1.008 5.329 4.320 0.002 0.000 0.300 243 A C -0.356 177.027 177.584 -0.335 0.000 1.040 243 A CA -0.129 51.708 52.037 -0.332 0.000 0.697 243 A CB 1.635 20.564 19.000 -0.118 0.000 1.265 243 A HN 2.424 nan 8.150 nan 0.000 0.407 244 A N 1.921 124.441 122.820 -0.500 0.000 2.547 244 A HA 0.856 5.177 4.320 0.002 0.000 0.297 244 A C -0.931 176.486 177.584 -0.278 0.000 1.056 244 A CA -0.185 51.695 52.037 -0.262 0.000 0.688 244 A CB 1.412 20.357 19.000 -0.092 0.000 1.282 244 A HN 1.734 nan 8.150 nan 0.000 0.400 245 M N 3.112 122.597 119.600 -0.192 0.000 2.322 245 M HA 0.631 5.112 4.480 0.002 0.000 0.285 245 M C -2.125 174.043 176.300 -0.221 0.000 1.119 245 M CA -0.482 54.719 55.300 -0.164 0.000 0.953 245 M CB 1.750 34.317 32.600 -0.055 0.000 1.701 245 M HN 0.682 nan 8.290 nan 0.000 0.479 246 M N 4.517 123.877 119.600 -0.401 0.000 2.464 246 M HA 0.636 5.117 4.480 0.002 0.000 0.308 246 M C -1.320 174.728 176.300 -0.420 0.000 1.127 246 M CA -0.832 54.150 55.300 -0.530 0.000 0.913 246 M CB 1.847 33.822 32.600 -1.041 0.000 1.689 246 M HN 0.474 nan 8.290 nan 0.000 0.445 247 V N 2.731 122.556 119.914 -0.148 0.000 2.483 247 V HA 0.392 4.513 4.120 0.002 0.000 0.297 247 V C -0.027 176.138 176.094 0.118 0.000 1.027 247 V CA -1.062 61.256 62.300 0.030 0.000 0.855 247 V CB 1.991 33.825 31.823 0.018 0.000 0.995 247 V HN 0.719 nan 8.190 nan 0.000 0.424 248 K N 5.479 126.023 120.400 0.241 0.000 2.322 248 K HA 0.635 4.956 4.320 0.002 0.000 0.283 248 K C -0.064 176.594 176.600 0.097 0.000 1.042 248 K CA -0.409 55.980 56.287 0.170 0.000 0.958 248 K CB 0.942 33.545 32.500 0.172 0.000 0.984 248 K HN 0.837 nan 8.250 nan 0.000 0.473 249 R N 1.615 122.153 120.500 0.063 0.000 2.680 249 R HA 0.425 4.766 4.340 0.002 0.000 0.269 249 R C -3.169 173.159 176.300 0.048 0.000 1.026 249 R CA -2.213 53.914 56.100 0.044 0.000 0.889 249 R CB 0.455 30.768 30.300 0.022 0.000 1.241 249 R HN 0.222 nan 8.270 nan 0.000 0.463 250 P HA -0.143 nan 4.420 nan 0.000 0.266 250 P C -0.992 176.368 177.300 0.100 0.000 1.193 250 P CA 0.070 63.219 63.100 0.082 0.000 0.770 250 P CB 0.155 31.897 31.700 0.070 0.000 0.836 251 Y N 3.377 123.691 120.300 0.023 0.000 2.846 251 Y HA -0.194 4.356 4.550 -0.000 0.000 0.352 251 Y C 1.189 177.101 175.900 0.020 0.000 1.298 251 Y CA 1.458 59.571 58.100 0.022 0.000 1.634 251 Y CB -1.182 37.289 38.460 0.019 0.000 1.214 251 Y HN 0.560 nan 8.280 nan 0.000 0.529 252 N N 1.915 120.502 118.700 -0.189 0.000 2.829 252 N HA -0.293 4.448 4.740 0.002 0.000 0.250 252 N C -1.107 174.397 175.510 -0.010 0.000 1.090 252 N CA 0.576 53.570 53.050 -0.093 0.000 0.781 252 N CB -0.815 37.690 38.487 0.030 0.000 1.124 252 N HN 0.597 nan 8.380 nan 0.000 0.559 253 D N 1.116 121.515 120.400 -0.002 0.000 2.382 253 D HA 0.040 4.681 4.640 0.002 0.000 0.259 253 D C -0.977 175.325 176.300 0.004 0.000 1.224 253 D CA -1.705 52.305 54.000 0.016 0.000 0.894 253 D CB 0.954 41.768 40.800 0.023 0.000 1.127 253 D HN 0.149 nan 8.370 nan 0.000 0.487 254 P HA -0.132 nan 4.420 nan 0.000 0.221 254 P C 1.171 178.473 177.300 0.003 0.000 1.145 254 P CA 0.797 63.899 63.100 0.003 0.000 0.795 254 P CB 0.299 32.003 31.700 0.007 0.000 0.775 255 R N -0.284 120.221 120.500 0.008 0.000 2.127 255 R HA -0.080 4.261 4.340 0.002 0.000 0.238 255 R C 2.645 178.949 176.300 0.008 0.000 1.134 255 R CA 1.553 57.658 56.100 0.009 0.000 0.975 255 R CB -1.302 29.006 30.300 0.013 0.000 0.865 255 R HN 0.256 nan 8.270 nan 0.000 0.447 256 G N 0.643 109.446 108.800 0.007 0.000 2.446 256 G HA2 -0.323 3.638 3.960 0.002 0.000 0.217 256 G HA3 -0.323 3.638 3.960 0.002 0.000 0.217 256 G C 1.539 176.438 174.900 -0.002 0.000 1.168 256 G CA 1.206 46.308 45.100 0.005 0.000 0.771 256 G HN 0.472 nan 8.290 nan 0.000 0.551 257 S N 0.623 116.319 115.700 -0.007 0.000 2.377 257 S HA -0.028 4.443 4.470 0.002 0.000 0.223 257 S C 2.025 176.622 174.600 -0.005 0.000 1.030 257 S CA 1.512 59.707 58.200 -0.008 0.000 0.970 257 S CB -0.189 63.004 63.200 -0.012 0.000 0.830 257 S HN 0.338 nan 8.310 nan 0.000 0.473 258 E N 1.775 121.973 120.200 -0.004 0.000 2.097 258 E HA -0.144 4.207 4.350 0.002 0.000 0.196 258 E C 1.818 178.417 176.600 -0.002 0.000 1.000 258 E CA 1.090 57.488 56.400 -0.004 0.000 0.804 258 E CB -0.756 28.942 29.700 -0.003 0.000 0.740 258 E HN 0.461 nan 8.360 nan 0.000 0.454 259 L N 0.120 121.344 121.223 0.003 0.000 2.083 259 L HA -0.066 4.275 4.340 0.002 0.000 0.209 259 L C 2.220 179.098 176.870 0.013 0.000 1.083 259 L CA 1.561 56.405 54.840 0.008 0.000 0.752 259 L CB -0.347 41.721 42.059 0.015 0.000 0.899 259 L HN 0.266 nan 8.230 nan 0.000 0.433 260 I N -1.058 119.520 120.570 0.014 0.000 2.252 260 I HA -0.288 3.883 4.170 0.002 0.000 0.245 260 I C 2.574 178.709 176.117 0.029 0.000 1.102 260 I CA 1.115 62.432 61.300 0.028 0.000 1.385 260 I CB -0.333 37.675 38.000 0.013 0.000 1.064 260 I HN 0.206 nan 8.210 nan 0.000 0.414 261 R N 0.275 120.778 120.500 0.006 0.000 2.073 261 R HA -0.220 4.121 4.340 0.002 0.000 0.234 261 R C 2.334 178.627 176.300 -0.012 0.000 1.134 261 R CA 1.511 57.608 56.100 -0.007 0.000 0.952 261 R CB -0.422 29.868 30.300 -0.017 0.000 0.850 261 R HN 0.429 nan 8.270 nan 0.000 0.433 262 Q N 0.558 120.349 119.800 -0.014 0.000 2.030 262 Q HA -0.171 4.171 4.340 0.002 0.000 0.204 262 Q C 2.098 178.071 176.000 -0.044 0.000 0.986 262 Q CA 1.941 57.728 55.803 -0.027 0.000 0.843 262 Q CB 0.050 28.775 28.738 -0.022 0.000 0.904 262 Q HN 0.180 nan 8.270 nan 0.000 0.420 263 V N 0.228 120.125 119.914 -0.029 0.000 2.343 263 V HA -0.251 3.870 4.120 0.002 0.000 0.247 263 V C 2.383 178.410 176.094 -0.112 0.000 1.051 263 V CA 1.816 64.077 62.300 -0.065 0.000 1.036 263 V CB -0.724 31.105 31.823 0.010 0.000 0.654 263 V HN 0.415 nan 8.190 nan 0.000 0.451 264 S N -0.110 115.597 115.700 0.013 0.000 2.365 264 S HA -0.307 4.164 4.470 0.002 0.000 0.225 264 S C 2.200 176.782 174.600 -0.029 0.000 1.039 264 S CA 2.296 60.531 58.200 0.059 0.000 1.033 264 S CB -0.278 62.987 63.200 0.108 0.000 0.887 264 S HN 0.531 nan 8.310 nan 0.000 0.447 265 R N 0.507 120.981 120.500 -0.044 0.000 2.096 265 R HA 0.118 4.459 4.340 0.002 0.000 0.235 265 R C 2.349 178.603 176.300 -0.078 0.000 1.127 265 R CA 1.850 57.925 56.100 -0.041 0.000 0.968 265 R CB -0.455 29.816 30.300 -0.049 0.000 0.861 265 R HN 0.500 nan 8.270 nan 0.000 0.440 266 M N -0.923 118.587 119.600 -0.149 0.000 2.132 266 M HA -0.131 4.350 4.480 0.002 0.000 0.263 266 M C 2.050 178.145 176.300 -0.342 0.000 1.065 266 M CA 1.353 56.532 55.300 -0.201 0.000 1.122 266 M CB -0.093 32.390 32.600 -0.194 0.000 1.365 266 M HN -0.007 nan 8.290 nan 0.000 0.411 267 V N -0.613 118.988 119.914 -0.523 0.000 2.261 267 V HA -0.305 3.816 4.120 0.002 0.000 0.246 267 V C 2.136 177.730 176.094 -0.833 0.000 1.047 267 V CA 2.024 63.774 62.300 -0.917 0.000 1.015 267 V CB -0.885 30.117 31.823 -1.367 0.000 0.642 267 V HN 0.404 nan 8.190 nan 0.000 0.446 268 Y N 0.945 120.949 120.300 -0.493 0.000 2.128 268 Y HA -0.321 4.231 4.550 0.004 0.000 0.284 268 Y C 2.710 178.509 175.900 -0.170 0.000 1.154 268 Y CA 2.226 60.195 58.100 -0.219 0.000 1.149 268 Y CB -0.203 38.247 38.460 -0.017 0.000 0.976 268 Y HN 0.325 nan 8.280 nan 0.000 0.505 269 Q N -0.653 119.139 119.800 -0.014 0.000 2.167 269 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 269 Q C 2.504 178.422 176.000 -0.138 0.000 0.970 269 Q CA 1.070 56.852 55.803 -0.034 0.000 0.855 269 Q CB -0.303 28.425 28.738 -0.017 0.000 0.911 269 Q HN 0.595 nan 8.270 nan 0.000 0.438 270 A N 0.734 123.403 122.820 -0.253 0.000 1.877 270 A HA -0.166 4.155 4.320 0.002 0.000 0.216 270 A C 1.698 179.217 177.584 -0.109 0.000 1.186 270 A CA 1.177 53.073 52.037 -0.236 0.000 0.620 270 A CB -0.618 18.159 19.000 -0.372 0.000 0.822 270 A HN 0.274 nan 8.150 nan 0.000 0.443 271 F N 0.311 120.070 119.950 -0.318 0.000 2.186 271 F HA -0.063 4.466 4.527 0.004 0.000 0.299 271 F C 2.348 177.975 175.800 -0.289 0.000 1.090 271 F CA 0.903 58.700 58.000 -0.338 0.000 1.307 271 F CB -1.088 37.627 39.000 -0.474 0.000 1.019 271 F HN 0.366 nan 8.300 nan 0.000 0.489 272 E N 0.277 120.397 120.200 -0.134 0.000 2.085 272 E HA -0.212 4.139 4.350 0.002 0.000 0.194 272 E C 2.204 178.767 176.600 -0.061 0.000 0.994 272 E CA 1.213 57.541 56.400 -0.121 0.000 0.801 272 E CB -0.074 29.569 29.700 -0.095 0.000 0.743 272 E HN 0.379 nan 8.360 nan 0.000 0.453 273 K N 0.264 120.633 120.400 -0.052 0.000 2.026 273 K HA -0.132 4.190 4.320 0.002 0.000 0.208 273 K C 1.063 177.641 176.600 -0.036 0.000 1.048 273 K CA 0.405 56.668 56.287 -0.040 0.000 0.929 273 K CB -0.288 32.185 32.500 -0.044 0.000 0.713 273 K HN -0.029 nan 8.250 nan 0.000 0.439 274 L N 0.000 121.205 121.223 -0.031 0.000 2.949 274 L HA 0.000 4.341 4.340 0.002 0.000 0.249 274 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 274 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502