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 1p44_1_D DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.720 174.700 0.034 0.000 1.109 2 T CA 0.000 62.118 62.100 0.030 0.000 1.349 2 T CB 0.000 68.887 68.868 0.032 0.000 0.612 3 G N -0.895 107.933 108.800 0.046 0.000 2.317 3 G HA2 0.458 4.419 3.960 0.001 0.000 0.445 3 G HA3 0.458 4.419 3.960 0.001 0.000 0.445 3 G C 0.308 175.254 174.900 0.076 0.000 1.486 3 G CA 0.075 45.206 45.100 0.052 0.000 0.991 3 G HN 1.355 nan 8.290 nan 0.000 0.660 4 L N -0.138 121.139 121.223 0.090 0.000 2.395 4 L HA 0.215 4.556 4.340 0.001 0.000 0.218 4 L C 0.916 177.850 176.870 0.107 0.000 1.130 4 L CA 0.627 55.550 54.840 0.138 0.000 0.826 4 L CB -0.143 42.006 42.059 0.151 0.000 0.941 4 L HN 0.415 nan 8.230 nan 0.000 0.451 5 L N -0.747 120.516 121.223 0.068 0.000 3.288 5 L HA 0.290 4.631 4.340 0.001 0.000 0.293 5 L C -0.291 176.594 176.870 0.026 0.000 1.294 5 L CA -0.193 54.672 54.840 0.042 0.000 1.006 5 L CB -0.508 41.574 42.059 0.039 0.000 1.407 5 L HN -0.046 nan 8.230 nan 0.000 0.592 6 D N 1.178 121.595 120.400 0.029 0.000 2.488 6 D HA 0.364 5.005 4.640 0.001 0.000 0.238 6 D C 1.357 177.662 176.300 0.009 0.000 1.138 6 D CA 1.652 55.663 54.000 0.019 0.000 0.873 6 D CB 0.792 41.606 40.800 0.023 0.000 1.183 6 D HN 0.484 nan 8.370 nan 0.000 0.458 7 G N 1.997 110.800 108.800 0.005 0.000 2.295 7 G HA2 -0.302 3.659 3.960 0.001 0.000 0.287 7 G HA3 -0.302 3.659 3.960 0.001 0.000 0.287 7 G C 0.057 174.956 174.900 -0.002 0.000 1.055 7 G CA 0.238 45.338 45.100 0.000 0.000 0.922 7 G HN 0.427 nan 8.290 nan 0.000 0.503 8 K N -0.186 120.215 120.400 0.001 0.000 2.292 8 K HA 0.618 4.939 4.320 0.001 0.000 0.257 8 K C 0.212 176.812 176.600 -0.001 0.000 0.940 8 K CA -0.842 55.445 56.287 0.000 0.000 0.811 8 K CB 0.807 33.310 32.500 0.005 0.000 1.120 8 K HN 0.122 nan 8.250 nan 0.000 0.428 9 R N 3.891 124.390 120.500 -0.002 0.000 2.215 9 R HA 0.426 4.767 4.340 0.001 0.000 0.337 9 R C -0.538 175.761 176.300 -0.002 0.000 1.010 9 R CA -0.398 55.701 56.100 -0.003 0.000 0.871 9 R CB 0.096 30.395 30.300 -0.003 0.000 1.134 9 R HN 0.593 nan 8.270 nan 0.000 0.477 10 I N 4.040 124.609 120.570 -0.003 0.000 2.439 10 I HA 0.289 4.459 4.170 0.001 0.000 0.283 10 I C -0.052 176.062 176.117 -0.005 0.000 1.023 10 I CA -0.628 60.672 61.300 0.000 0.000 1.100 10 I CB 2.070 40.073 38.000 0.005 0.000 1.238 10 I HN 0.277 nan 8.210 nan 0.000 0.445 11 L N 7.889 129.109 121.223 -0.004 0.000 2.290 11 L HA 0.600 4.941 4.340 0.001 0.000 0.284 11 L C -1.001 175.866 176.870 -0.005 0.000 1.078 11 L CA -0.348 54.486 54.840 -0.009 0.000 0.815 11 L CB 0.949 43.002 42.059 -0.010 0.000 1.162 11 L HN 0.347 nan 8.230 nan 0.000 0.435 12 V N 4.432 124.337 119.914 -0.014 0.000 2.483 12 V HA 0.461 4.582 4.120 0.001 0.000 0.297 12 V C -0.046 176.033 176.094 -0.025 0.000 1.027 12 V CA -0.423 61.871 62.300 -0.011 0.000 0.855 12 V CB 1.766 33.578 31.823 -0.017 0.000 0.995 12 V HN 0.919 nan 8.190 nan 0.000 0.424 13 S N 2.673 118.355 115.700 -0.029 0.000 2.739 13 S HA 0.902 5.372 4.470 0.001 0.000 0.306 13 S C 0.852 175.423 174.600 -0.048 0.000 1.115 13 S CA 0.158 58.325 58.200 -0.055 0.000 0.985 13 S CB 1.842 64.980 63.200 -0.103 0.000 1.133 13 S HN 2.250 nan 8.310 nan 0.000 0.541 14 G N -0.235 108.530 108.800 -0.059 0.000 2.176 14 G HA2 -0.186 3.775 3.960 0.001 0.000 0.232 14 G HA3 -0.186 3.775 3.960 0.001 0.000 0.232 14 G C 0.053 174.960 174.900 0.012 0.000 0.986 14 G CA -0.047 45.032 45.100 -0.034 0.000 0.643 14 G HN 0.821 nan 8.290 nan 0.000 0.522 15 I N 0.485 121.069 120.570 0.023 0.000 2.836 15 I HA 0.476 4.646 4.170 0.001 0.000 0.285 15 I C 1.566 177.721 176.117 0.064 0.000 1.174 15 I CA 1.032 62.373 61.300 0.068 0.000 1.405 15 I CB 1.087 39.130 38.000 0.072 0.000 1.385 15 I HN 0.220 nan 8.210 nan 0.000 0.594 16 I N 0.848 121.467 120.570 0.081 0.000 5.390 16 I HA -0.002 4.168 4.170 0.001 0.000 0.377 16 I C -0.279 175.860 176.117 0.035 0.000 1.000 16 I CA 0.550 61.882 61.300 0.054 0.000 1.665 16 I CB 0.713 38.739 38.000 0.043 0.000 2.407 16 I HN 0.648 nan 8.210 nan 0.000 0.791 17 T N 0.840 115.410 114.554 0.026 0.000 2.865 17 T HA 0.279 4.630 4.350 0.001 0.000 0.294 17 T C -0.282 174.303 174.700 -0.191 0.000 1.119 17 T CA 0.061 62.124 62.100 -0.060 0.000 1.007 17 T CB 1.814 70.646 68.868 -0.060 0.000 1.225 17 T HN 0.230 nan 8.240 nan 0.000 0.515 18 D N -0.280 119.847 120.400 -0.456 0.000 2.349 18 D HA -0.017 4.624 4.640 0.001 0.000 0.224 18 D C 1.461 177.248 176.300 -0.856 0.000 1.029 18 D CA 0.272 53.537 54.000 -1.226 0.000 0.879 18 D CB -0.088 40.115 40.800 -0.995 0.000 0.906 18 D HN 0.419 nan 8.370 nan 0.000 0.528 19 S N -0.814 114.673 115.700 -0.354 0.000 2.578 19 S HA 0.144 4.615 4.470 0.001 0.000 0.231 19 S C 0.654 175.252 174.600 -0.003 0.000 0.994 19 S CA -0.390 57.726 58.200 -0.139 0.000 0.956 19 S CB -0.373 62.780 63.200 -0.078 0.000 0.870 19 S HN 0.219 nan 8.310 nan 0.000 0.494 20 S N 1.026 116.732 115.700 0.010 0.000 2.584 20 S HA 0.457 4.928 4.470 0.001 0.000 0.273 20 S C 1.268 175.963 174.600 0.159 0.000 1.311 20 S CA -0.827 57.424 58.200 0.086 0.000 1.034 20 S CB 0.116 63.368 63.200 0.087 0.000 0.939 20 S HN 0.322 nan 8.310 nan 0.000 0.513 21 I N 2.026 122.687 120.570 0.151 0.000 2.194 21 I HA -0.255 3.916 4.170 0.001 0.000 0.246 21 I C 2.854 179.078 176.117 0.178 0.000 1.093 21 I CA 1.771 63.178 61.300 0.178 0.000 1.355 21 I CB -0.982 37.100 38.000 0.136 0.000 1.046 21 I HN 0.878 nan 8.210 nan 0.000 0.413 22 A N 0.431 123.331 122.820 0.133 0.000 1.972 22 A HA -0.250 4.071 4.320 0.001 0.000 0.219 22 A C 2.205 179.836 177.584 0.080 0.000 1.169 22 A CA 1.372 53.465 52.037 0.094 0.000 0.635 22 A CB -0.886 18.151 19.000 0.062 0.000 0.810 22 A HN 0.453 nan 8.150 nan 0.000 0.446 23 F N 0.020 119.954 119.950 -0.028 0.000 2.102 23 F HA -0.178 4.350 4.527 0.001 0.000 0.298 23 F C 2.520 178.254 175.800 -0.110 0.000 1.105 23 F CA 2.143 60.082 58.000 -0.102 0.000 1.239 23 F CB -0.236 38.651 39.000 -0.190 0.000 0.991 23 F HN 0.353 nan 8.300 nan 0.000 0.474 24 H N -0.046 119.181 119.070 0.262 0.000 2.363 24 H HA -0.035 4.522 4.556 0.001 0.000 0.301 24 H C 2.574 177.935 175.328 0.056 0.000 1.074 24 H CA 1.856 57.999 56.048 0.158 0.000 1.354 24 H CB -0.508 29.336 29.762 0.137 0.000 1.397 24 H HN 0.315 nan 8.280 nan 0.000 0.516 25 I N 0.520 121.191 120.570 0.169 0.000 2.264 25 I HA -0.254 3.916 4.170 0.001 0.000 0.248 25 I C 2.606 178.741 176.117 0.031 0.000 1.111 25 I CA 1.057 62.414 61.300 0.094 0.000 1.382 25 I CB -0.196 37.854 38.000 0.083 0.000 1.060 25 I HN 0.163 nan 8.210 nan 0.000 0.418 26 A N 0.396 123.195 122.820 -0.034 0.000 1.970 26 A HA -0.148 4.173 4.320 0.001 0.000 0.216 26 A C 2.386 179.893 177.584 -0.128 0.000 1.170 26 A CA 0.940 52.912 52.037 -0.108 0.000 0.645 26 A CB -0.418 18.460 19.000 -0.202 0.000 0.816 26 A HN 0.315 nan 8.150 nan 0.000 0.447 27 R N -0.028 120.390 120.500 -0.137 0.000 2.082 27 R HA -0.115 4.226 4.340 0.001 0.000 0.228 27 R C 1.894 178.194 176.300 -0.001 0.000 1.140 27 R CA 2.163 58.215 56.100 -0.081 0.000 0.920 27 R CB -0.670 29.645 30.300 0.026 0.000 0.828 27 R HN 0.206 nan 8.270 nan 0.000 0.430 28 V N 1.763 121.708 119.914 0.052 0.000 2.380 28 V HA -0.305 3.816 4.120 0.001 0.000 0.251 28 V C 2.586 178.697 176.094 0.029 0.000 1.063 28 V CA 1.923 64.253 62.300 0.050 0.000 1.055 28 V CB -1.120 30.741 31.823 0.064 0.000 0.657 28 V HN 0.635 nan 8.190 nan 0.000 0.455 29 A N -0.311 122.520 122.820 0.018 0.000 1.859 29 A HA -0.383 3.937 4.320 0.001 0.000 0.218 29 A C 2.186 179.771 177.584 0.002 0.000 1.209 29 A CA 2.601 54.644 52.037 0.010 0.000 0.639 29 A CB -0.711 18.285 19.000 -0.007 0.000 0.835 29 A HN 0.628 nan 8.150 nan 0.000 0.450 30 Q N -0.793 118.997 119.800 -0.017 0.000 2.167 30 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 30 Q C 1.885 177.884 176.000 -0.002 0.000 0.970 30 Q CA 1.264 57.058 55.803 -0.016 0.000 0.855 30 Q CB -0.186 28.530 28.738 -0.036 0.000 0.911 30 Q HN 0.786 nan 8.270 nan 0.000 0.438 31 E N 0.586 120.788 120.200 0.005 0.000 2.267 31 E HA -0.177 4.174 4.350 0.001 0.000 0.197 31 E C 1.176 177.788 176.600 0.020 0.000 0.998 31 E CA 0.615 57.024 56.400 0.015 0.000 0.830 31 E CB 0.071 29.786 29.700 0.025 0.000 0.751 31 E HN 0.299 nan 8.360 nan 0.000 0.491 32 Q N -0.406 119.408 119.800 0.023 0.000 2.212 32 Q HA 0.111 4.452 4.340 0.001 0.000 0.213 32 Q C 0.777 176.793 176.000 0.027 0.000 0.874 32 Q CA 0.417 56.239 55.803 0.032 0.000 0.965 32 Q CB 1.005 29.769 28.738 0.043 0.000 1.074 32 Q HN 0.409 nan 8.270 nan 0.000 0.473 33 G N 0.797 109.607 108.800 0.018 0.000 2.160 33 G HA2 -0.291 3.670 3.960 0.001 0.000 0.251 33 G HA3 -0.291 3.670 3.960 0.001 0.000 0.251 33 G C 0.235 175.141 174.900 0.010 0.000 1.008 33 G CA 0.279 45.387 45.100 0.013 0.000 0.724 33 G HN 0.547 nan 8.290 nan 0.000 0.514 34 A N -0.647 122.178 122.820 0.008 0.000 2.309 34 A HA 0.785 5.105 4.320 0.001 0.000 0.298 34 A C 0.228 177.809 177.584 -0.006 0.000 1.165 34 A CA -0.057 51.983 52.037 0.004 0.000 0.821 34 A CB 0.922 19.926 19.000 0.008 0.000 1.102 34 A HN 0.512 nan 8.150 nan 0.000 0.500 35 Q N 1.082 120.878 119.800 -0.007 0.000 2.243 35 Q HA 0.671 5.011 4.340 0.001 0.000 0.252 35 Q C -1.030 174.960 176.000 -0.016 0.000 0.909 35 Q CA 0.110 55.905 55.803 -0.012 0.000 0.922 35 Q CB 0.950 29.683 28.738 -0.009 0.000 1.215 35 Q HN 0.677 nan 8.270 nan 0.000 0.427 36 L N 2.135 123.343 121.223 -0.025 0.000 2.303 36 L HA 0.752 5.093 4.340 0.001 0.000 0.266 36 L C -0.901 175.952 176.870 -0.028 0.000 1.011 36 L CA -1.361 53.461 54.840 -0.029 0.000 0.818 36 L CB 2.101 44.133 42.059 -0.045 0.000 1.326 36 L HN 0.293 nan 8.230 nan 0.000 0.435 37 V N 2.962 122.860 119.914 -0.026 0.000 2.398 37 V HA 0.358 4.478 4.120 0.001 0.000 0.282 37 V C -0.104 175.973 176.094 -0.028 0.000 1.014 37 V CA -0.346 61.940 62.300 -0.024 0.000 0.838 37 V CB 1.498 33.311 31.823 -0.017 0.000 1.018 37 V HN 0.474 nan 8.190 nan 0.000 0.432 38 L N 4.028 125.230 121.223 -0.034 0.000 2.399 38 L HA 0.786 5.127 4.340 0.001 0.000 0.266 38 L C 0.655 177.506 176.870 -0.032 0.000 1.114 38 L CA -0.226 54.592 54.840 -0.037 0.000 0.804 38 L CB 1.636 43.668 42.059 -0.044 0.000 1.146 38 L HN 0.707 nan 8.230 nan 0.000 0.451 39 T N -1.284 113.249 114.554 -0.035 0.000 2.924 39 T HA 0.819 5.169 4.350 0.001 0.000 0.291 39 T C -0.219 174.463 174.700 -0.030 0.000 1.045 39 T CA -0.652 61.425 62.100 -0.038 0.000 1.015 39 T CB 2.147 70.986 68.868 -0.049 0.000 1.103 39 T HN 0.788 nan 8.240 nan 0.000 0.496 40 G N 0.094 108.879 108.800 -0.025 0.000 2.605 40 G HA2 0.577 4.537 3.960 0.001 0.000 0.296 40 G HA3 0.577 4.537 3.960 0.001 0.000 0.296 40 G C -0.614 174.323 174.900 0.061 0.000 1.304 40 G CA -0.838 44.268 45.100 0.011 0.000 0.941 40 G HN 0.555 nan 8.290 nan 0.000 0.475 41 F N 0.724 120.610 119.950 -0.106 0.000 2.103 41 F HA 0.158 4.685 4.527 0.001 0.000 0.278 41 F C 1.980 177.712 175.800 -0.112 0.000 1.176 41 F CA 1.995 59.923 58.000 -0.119 0.000 1.116 41 F CB 0.113 39.045 39.000 -0.114 0.000 1.030 41 F HN 0.474 nan 8.300 nan 0.000 0.498 42 D N -1.185 118.998 120.400 -0.363 0.000 2.457 42 D HA 0.066 4.707 4.640 0.001 0.000 0.254 42 D C 0.482 176.659 176.300 -0.206 0.000 1.097 42 D CA 0.113 53.856 54.000 -0.428 0.000 0.870 42 D CB -0.506 39.870 40.800 -0.708 0.000 1.253 42 D HN 0.216 nan 8.370 nan 0.000 0.500 43 R N 1.437 121.859 120.500 -0.131 0.000 3.235 43 R HA 0.258 4.599 4.340 0.001 0.000 0.232 43 R C 0.661 176.934 176.300 -0.045 0.000 1.475 43 R CA -0.339 55.717 56.100 -0.075 0.000 1.405 43 R CB 0.544 30.815 30.300 -0.049 0.000 1.266 43 R HN 0.044 nan 8.270 nan 0.000 0.650 44 L N 0.952 122.145 121.223 -0.050 0.000 2.353 44 L HA -0.124 4.217 4.340 0.001 0.000 0.220 44 L C 1.862 178.720 176.870 -0.020 0.000 1.133 44 L CA 1.561 56.382 54.840 -0.033 0.000 0.798 44 L CB -0.559 41.480 42.059 -0.035 0.000 0.922 44 L HN 0.460 nan 8.230 nan 0.000 0.445 45 R N -0.947 119.541 120.500 -0.021 0.000 2.225 45 R HA 0.124 4.465 4.340 0.001 0.000 0.194 45 R C 1.871 178.167 176.300 -0.007 0.000 0.957 45 R CA 0.206 56.299 56.100 -0.013 0.000 1.042 45 R CB -0.123 30.167 30.300 -0.015 0.000 1.004 45 R HN 0.230 nan 8.270 nan 0.000 0.509 46 L N 0.407 121.624 121.223 -0.010 0.000 2.554 46 L HA 0.139 4.480 4.340 0.001 0.000 0.226 46 L C 1.722 178.598 176.870 0.009 0.000 1.137 46 L CA 1.122 55.960 54.840 -0.003 0.000 0.863 46 L CB -0.038 42.015 42.059 -0.009 0.000 0.985 46 L HN 0.025 nan 8.230 nan 0.000 0.451 47 I N -1.463 119.115 120.570 0.012 0.000 3.974 47 I HA 0.044 4.215 4.170 0.001 0.000 0.334 47 I C 1.555 177.690 176.117 0.029 0.000 1.437 47 I CA 0.063 61.380 61.300 0.029 0.000 1.113 47 I CB 0.354 38.370 38.000 0.025 0.000 1.063 47 I HN 0.251 nan 8.210 nan 0.000 0.400 48 Q N 0.887 120.699 119.800 0.020 0.000 2.481 48 Q HA 0.072 4.412 4.340 0.001 0.000 0.219 48 Q C 1.953 177.969 176.000 0.028 0.000 0.920 48 Q CA 0.533 56.346 55.803 0.017 0.000 0.915 48 Q CB 0.161 28.902 28.738 0.005 0.000 1.057 48 Q HN 0.506 nan 8.270 nan 0.000 0.581 49 R N 0.094 120.608 120.500 0.023 0.000 2.377 49 R HA 0.044 4.385 4.340 0.001 0.000 0.207 49 R C 1.485 177.812 176.300 0.044 0.000 1.075 49 R CA 0.850 56.965 56.100 0.025 0.000 1.035 49 R CB -0.221 30.086 30.300 0.012 0.000 0.857 49 R HN 0.203 nan 8.270 nan 0.000 0.475 50 I N 0.271 120.885 120.570 0.073 0.000 3.366 50 I HA -0.064 4.107 4.170 0.001 0.000 0.267 50 I C 1.715 177.990 176.117 0.264 0.000 1.149 50 I CA 0.687 62.073 61.300 0.144 0.000 1.436 50 I CB 0.025 38.104 38.000 0.132 0.000 1.379 50 I HN 0.214 nan 8.210 nan 0.000 0.460 51 T N -2.578 112.069 114.554 0.156 0.000 3.163 51 T HA -0.045 4.306 4.350 0.001 0.000 0.260 51 T C 0.872 175.579 174.700 0.012 0.000 1.156 51 T CA 0.894 63.019 62.100 0.042 0.000 1.072 51 T CB -0.467 68.388 68.868 -0.021 0.000 0.937 51 T HN 0.109 nan 8.240 nan 0.000 0.528 52 D N 0.733 121.165 120.400 0.052 0.000 2.348 52 D HA 0.092 4.733 4.640 0.001 0.000 0.211 52 D C 2.086 178.415 176.300 0.049 0.000 0.998 52 D CA 0.190 54.209 54.000 0.031 0.000 0.873 52 D CB 0.153 40.970 40.800 0.029 0.000 0.925 52 D HN 0.204 nan 8.370 nan 0.000 0.524 53 R N -0.029 120.536 120.500 0.108 0.000 2.297 53 R HA 0.177 4.518 4.340 0.001 0.000 0.197 53 R C 0.511 176.888 176.300 0.129 0.000 0.943 53 R CA -0.089 56.099 56.100 0.147 0.000 1.038 53 R CB -0.250 30.192 30.300 0.237 0.000 0.957 53 R HN 0.242 nan 8.270 nan 0.000 0.484 54 L N 2.088 123.315 121.223 0.006 0.000 2.461 54 L HA 0.047 4.388 4.340 0.001 0.000 0.272 54 L C -0.973 175.863 176.870 -0.056 0.000 1.197 54 L CA -1.343 53.413 54.840 -0.139 0.000 0.836 54 L CB 0.177 42.067 42.059 -0.282 0.000 1.105 54 L HN -0.138 nan 8.230 nan 0.000 0.477 55 P HA -0.231 nan 4.420 nan 0.000 0.214 55 P C -0.157 177.131 177.300 -0.020 0.000 1.164 55 P CA 1.616 64.705 63.100 -0.018 0.000 0.942 55 P CB 0.166 31.855 31.700 -0.018 0.000 0.791 56 A N -1.522 121.278 122.820 -0.034 0.000 2.282 56 A HA 0.518 4.839 4.320 0.001 0.000 0.324 56 A C -0.510 177.054 177.584 -0.033 0.000 1.119 56 A CA -0.589 51.432 52.037 -0.027 0.000 0.880 56 A CB 0.527 19.514 19.000 -0.023 0.000 1.294 56 A HN 0.022 nan 8.150 nan 0.000 0.493 57 K N 0.227 120.613 120.400 -0.024 0.000 2.338 57 K HA 0.595 4.916 4.320 0.001 0.000 0.290 57 K C -0.466 176.117 176.600 -0.027 0.000 1.069 57 K CA 0.489 56.762 56.287 -0.023 0.000 0.941 57 K CB 0.532 33.024 32.500 -0.014 0.000 1.023 57 K HN 0.806 nan 8.250 nan 0.000 0.477 58 A N 4.475 127.273 122.820 -0.036 0.000 2.343 58 A HA 0.565 4.886 4.320 0.001 0.000 0.308 58 A C -2.415 175.150 177.584 -0.032 0.000 1.092 58 A CA -1.634 50.380 52.037 -0.037 0.000 0.751 58 A CB 0.596 19.563 19.000 -0.054 0.000 1.203 58 A HN 0.730 nan 8.150 nan 0.000 0.452 59 P HA 0.296 nan 4.420 nan 0.000 0.272 59 P C -0.442 176.844 177.300 -0.022 0.000 1.223 59 P CA -0.159 62.929 63.100 -0.019 0.000 0.784 59 P CB 1.071 32.762 31.700 -0.014 0.000 0.923 60 L N 2.299 123.511 121.223 -0.019 0.000 2.365 60 L HA 0.612 4.952 4.340 0.001 0.000 0.267 60 L C -0.605 176.253 176.870 -0.020 0.000 1.033 60 L CA -1.057 53.770 54.840 -0.021 0.000 0.802 60 L CB 1.020 43.068 42.059 -0.017 0.000 1.267 60 L HN 0.287 nan 8.230 nan 0.000 0.457 61 L N 1.380 122.588 121.223 -0.025 0.000 2.518 61 L HA 0.376 4.717 4.340 0.001 0.000 0.257 61 L C -1.209 175.631 176.870 -0.050 0.000 0.980 61 L CA -0.621 54.202 54.840 -0.029 0.000 0.837 61 L CB 2.322 44.367 42.059 -0.024 0.000 1.410 61 L HN 0.569 nan 8.230 nan 0.000 0.410 62 E N 2.482 122.638 120.200 -0.072 0.000 2.081 62 E HA 0.436 4.787 4.350 0.001 0.000 0.281 62 E C -1.585 174.851 176.600 -0.273 0.000 0.986 62 E CA -0.593 55.715 56.400 -0.153 0.000 0.796 62 E CB 1.276 30.883 29.700 -0.155 0.000 1.085 62 E HN 0.310 nan 8.360 nan 0.000 0.398 63 L N 5.345 126.440 121.223 -0.213 0.000 2.406 63 L HA 0.386 4.727 4.340 0.001 0.000 0.270 63 L C -1.596 175.218 176.870 -0.094 0.000 0.982 63 L CA -0.512 54.215 54.840 -0.188 0.000 0.843 63 L CB 1.779 43.790 42.059 -0.080 0.000 1.225 63 L HN 0.348 nan 8.230 nan 0.000 0.412 64 D N 3.804 124.165 120.400 -0.064 0.000 2.472 64 D HA 0.154 4.795 4.640 0.001 0.000 0.234 64 D C 1.327 177.692 176.300 0.108 0.000 1.088 64 D CA -0.142 53.951 54.000 0.156 0.000 0.882 64 D CB 1.478 42.505 40.800 0.378 0.000 1.037 64 D HN 0.447 nan 8.370 nan 0.000 0.520 65 V N 2.312 122.216 119.914 -0.016 0.000 2.511 65 V HA -0.296 3.825 4.120 0.001 0.000 0.257 65 V C 1.591 177.694 176.094 0.015 0.000 1.088 65 V CA 1.607 63.894 62.300 -0.021 0.000 1.098 65 V CB -0.803 30.964 31.823 -0.094 0.000 0.674 65 V HN 0.517 nan 8.190 nan 0.000 0.470 66 Q N 0.436 120.280 119.800 0.074 0.000 2.389 66 Q HA 0.087 4.428 4.340 0.001 0.000 0.204 66 Q C 0.956 177.119 176.000 0.271 0.000 0.944 66 Q CA 0.158 56.109 55.803 0.246 0.000 0.908 66 Q CB -0.065 28.843 28.738 0.283 0.000 1.002 66 Q HN 0.722 nan 8.270 nan 0.000 0.493 67 N N 1.521 120.361 118.700 0.232 0.000 2.405 67 N HA -0.061 4.680 4.740 0.001 0.000 0.260 67 N C 0.524 176.124 175.510 0.150 0.000 1.152 67 N CA 0.257 53.428 53.050 0.201 0.000 0.948 67 N CB 1.375 40.059 38.487 0.328 0.000 1.111 67 N HN 0.095 nan 8.380 nan 0.000 0.485 68 E N 3.513 123.776 120.200 0.104 0.000 2.130 68 E HA -0.214 4.137 4.350 0.001 0.000 0.196 68 E C 0.891 177.517 176.600 0.044 0.000 0.998 68 E CA 1.801 58.250 56.400 0.081 0.000 0.806 68 E CB 0.235 29.966 29.700 0.052 0.000 0.738 68 E HN 0.710 nan 8.360 nan 0.000 0.459 69 E N -1.165 119.025 120.200 -0.017 0.000 2.076 69 E HA -0.131 4.220 4.350 0.001 0.000 0.190 69 E C 2.129 178.704 176.600 -0.041 0.000 0.979 69 E CA 0.937 57.296 56.400 -0.068 0.000 0.807 69 E CB -0.128 29.475 29.700 -0.161 0.000 0.761 69 E HN 0.392 nan 8.360 nan 0.000 0.454 70 H N 0.214 119.308 119.070 0.040 0.000 2.387 70 H HA -0.102 4.455 4.556 0.001 0.000 0.299 70 H C 2.063 177.409 175.328 0.030 0.000 1.090 70 H CA 0.848 56.917 56.048 0.035 0.000 1.332 70 H CB -0.002 29.788 29.762 0.047 0.000 1.386 70 H HN 0.105 nan 8.280 nan 0.000 0.516 71 L N 0.451 121.769 121.223 0.157 0.000 1.988 71 L HA -0.038 4.302 4.340 0.001 0.000 0.207 71 L C 2.635 179.543 176.870 0.062 0.000 1.071 71 L CA 1.564 56.461 54.840 0.094 0.000 0.744 71 L CB -1.541 40.571 42.059 0.089 0.000 0.893 71 L HN 0.161 nan 8.230 nan 0.000 0.433 72 A N -0.714 122.139 122.820 0.054 0.000 2.234 72 A HA -0.141 4.179 4.320 0.001 0.000 0.216 72 A C 2.284 179.887 177.584 0.032 0.000 1.167 72 A CA 1.727 53.785 52.037 0.035 0.000 0.698 72 A CB -0.447 18.570 19.000 0.029 0.000 0.779 72 A HN 0.612 nan 8.150 nan 0.000 0.475 73 S N -1.725 114.002 115.700 0.044 0.000 2.524 73 S HA 0.183 4.654 4.470 0.001 0.000 0.222 73 S C 1.702 176.329 174.600 0.045 0.000 1.040 73 S CA 0.352 58.578 58.200 0.043 0.000 0.915 73 S CB -0.475 62.756 63.200 0.051 0.000 0.831 73 S HN 0.371 nan 8.310 nan 0.000 0.492 74 L N 1.643 122.897 121.223 0.052 0.000 2.021 74 L HA -0.047 4.293 4.340 0.001 0.000 0.215 74 L C 1.693 178.574 176.870 0.018 0.000 1.074 74 L CA 1.512 56.374 54.840 0.035 0.000 0.760 74 L CB -0.746 41.329 42.059 0.027 0.000 0.889 74 L HN 0.531 nan 8.230 nan 0.000 0.433 75 A N -0.596 122.232 122.820 0.013 0.000 2.981 75 A HA 0.413 4.733 4.320 0.001 0.000 0.280 75 A C 0.880 178.471 177.584 0.011 0.000 1.797 75 A CA 0.686 52.727 52.037 0.007 0.000 1.456 75 A CB -0.719 18.282 19.000 0.002 0.000 1.057 75 A HN 0.654 nan 8.150 nan 0.000 0.602 76 G N 0.835 109.642 108.800 0.011 0.000 3.859 76 G HA2 -0.113 3.847 3.960 0.001 0.000 0.198 76 G HA3 -0.113 3.847 3.960 0.001 0.000 0.198 76 G C 1.212 176.119 174.900 0.012 0.000 0.972 76 G CA 0.095 45.202 45.100 0.012 0.000 0.882 76 G HN 0.479 nan 8.290 nan 0.000 0.364 77 R N 0.613 121.122 120.500 0.015 0.000 2.062 77 R HA 0.147 4.487 4.340 0.001 0.000 0.229 77 R C 2.519 178.823 176.300 0.008 0.000 1.128 77 R CA 1.504 57.612 56.100 0.014 0.000 0.960 77 R CB -0.410 29.904 30.300 0.022 0.000 0.855 77 R HN 0.267 nan 8.270 nan 0.000 0.432 78 V N 0.916 120.833 119.914 0.006 0.000 2.332 78 V HA -0.259 3.862 4.120 0.001 0.000 0.248 78 V C 2.074 178.168 176.094 0.001 0.000 1.055 78 V CA 2.301 64.601 62.300 0.000 0.000 1.038 78 V CB -0.572 31.249 31.823 -0.003 0.000 0.651 78 V HN 0.459 nan 8.190 nan 0.000 0.450 79 T N 0.744 115.300 114.554 0.003 0.000 2.867 79 T HA -0.141 4.210 4.350 0.001 0.000 0.268 79 T C 1.164 175.866 174.700 0.003 0.000 1.057 79 T CA 1.323 63.425 62.100 0.003 0.000 1.136 79 T CB -0.297 68.575 68.868 0.006 0.000 0.874 79 T HN 0.824 nan 8.240 nan 0.000 0.466 80 E N 0.887 121.090 120.200 0.004 0.000 2.338 80 E HA 0.616 4.967 4.350 0.001 0.000 0.231 80 E C 0.722 177.324 176.600 0.002 0.000 1.231 80 E CA -0.150 56.252 56.400 0.004 0.000 1.490 80 E CB 0.097 29.800 29.700 0.005 0.000 1.360 80 E HN 0.352 nan 8.360 nan 0.000 0.435 81 A N 0.575 123.395 122.820 0.000 0.000 2.574 81 A HA 0.188 4.508 4.320 0.001 0.000 0.170 81 A C 1.493 179.075 177.584 -0.003 0.000 1.617 81 A CA 0.229 52.266 52.037 -0.002 0.000 1.189 81 A CB -0.420 18.579 19.000 -0.003 0.000 1.496 81 A HN 0.372 nan 8.150 nan 0.000 0.505 82 I N -3.968 116.601 120.570 -0.002 0.000 3.265 82 I HA 0.584 4.755 4.170 0.001 0.000 0.282 82 I C 0.954 177.070 176.117 -0.002 0.000 1.207 82 I CA 0.552 61.850 61.300 -0.003 0.000 1.449 82 I CB 0.850 38.848 38.000 -0.003 0.000 1.121 82 I HN 0.527 nan 8.210 nan 0.000 0.442 83 G N 2.254 111.054 108.800 -0.000 0.000 2.314 83 G HA2 0.225 4.186 3.960 0.001 0.000 0.286 83 G HA3 0.225 4.186 3.960 0.001 0.000 0.286 83 G C 0.054 174.955 174.900 0.001 0.000 1.270 83 G CA -0.545 44.555 45.100 0.000 0.000 1.277 83 G HN 0.667 nan 8.290 nan 0.000 0.635 84 A N 0.568 123.390 122.820 0.002 0.000 2.498 84 A HA 0.483 4.804 4.320 0.001 0.000 0.287 84 A C 1.954 179.540 177.584 0.003 0.000 1.000 84 A CA 2.440 54.479 52.037 0.003 0.000 1.036 84 A CB -0.477 18.525 19.000 0.003 0.000 0.842 84 A HN 2.779 nan 8.150 nan 0.000 0.474 85 G N 1.964 110.767 108.800 0.004 0.000 2.227 85 G HA2 -0.156 3.805 3.960 0.001 0.000 0.168 85 G HA3 -0.156 3.805 3.960 0.001 0.000 0.168 85 G C -0.216 174.686 174.900 0.004 0.000 1.006 85 G CA -0.039 45.063 45.100 0.004 0.000 0.684 85 G HN 0.766 nan 8.290 nan 0.000 0.489 86 N N 0.990 119.692 118.700 0.003 0.000 2.372 86 N HA 0.470 5.211 4.740 0.001 0.000 0.285 86 N C -0.452 175.060 175.510 0.004 0.000 1.008 86 N CA -0.248 52.804 53.050 0.003 0.000 0.880 86 N CB 1.684 40.172 38.487 0.001 0.000 1.239 86 N HN 0.297 nan 8.380 nan 0.000 0.484 87 K N 1.386 121.789 120.400 0.006 0.000 2.118 87 K HA 0.477 4.797 4.320 0.001 0.000 0.254 87 K C 0.181 176.784 176.600 0.004 0.000 0.961 87 K CA -0.688 55.604 56.287 0.008 0.000 0.876 87 K CB 1.846 34.355 32.500 0.015 0.000 1.077 87 K HN 0.256 nan 8.250 nan 0.000 0.440 88 L N 1.831 123.055 121.223 0.002 0.000 2.467 88 L HA -0.028 4.313 4.340 0.001 0.000 0.270 88 L C 0.879 177.749 176.870 0.000 0.000 1.205 88 L CA 0.263 55.102 54.840 -0.001 0.000 0.828 88 L CB 0.376 42.431 42.059 -0.006 0.000 1.101 88 L HN 0.720 nan 8.230 nan 0.000 0.479 89 D N 0.748 121.147 120.400 -0.001 0.000 2.380 89 D HA 0.178 4.819 4.640 0.001 0.000 0.212 89 D C 0.538 176.839 176.300 0.002 0.000 1.021 89 D CA 0.486 54.486 54.000 -0.000 0.000 0.884 89 D CB 1.177 41.976 40.800 -0.002 0.000 1.001 89 D HN 0.661 nan 8.370 nan 0.000 0.506 90 G N -0.063 108.739 108.800 0.003 0.000 2.698 90 G HA2 0.501 4.462 3.960 0.001 0.000 0.293 90 G HA3 0.501 4.462 3.960 0.001 0.000 0.293 90 G C -1.564 173.342 174.900 0.009 0.000 1.437 90 G CA -0.350 44.756 45.100 0.009 0.000 0.852 90 G HN -0.076 nan 8.290 nan 0.000 0.499 91 V N -0.119 119.807 119.914 0.020 0.000 2.876 91 V HA 0.693 4.814 4.120 0.001 0.000 0.312 91 V C -0.585 175.550 176.094 0.069 0.000 1.085 91 V CA -0.747 61.570 62.300 0.027 0.000 0.945 91 V CB 2.153 33.980 31.823 0.007 0.000 1.017 91 V HN 0.664 nan 8.190 nan 0.000 0.428 92 V N 3.439 123.399 119.914 0.076 0.000 2.385 92 V HA 0.306 4.426 4.120 0.001 0.000 0.277 92 V C -0.348 175.829 176.094 0.138 0.000 1.012 92 V CA -0.557 61.808 62.300 0.109 0.000 0.832 92 V CB 1.070 32.934 31.823 0.067 0.000 1.028 92 V HN 0.924 nan 8.190 nan 0.000 0.436 93 H N 3.599 122.748 119.070 0.131 0.000 3.014 93 H HA 0.291 4.848 4.556 0.001 0.000 0.266 93 H C 0.309 175.679 175.328 0.071 0.000 1.455 93 H CA 0.168 56.297 56.048 0.134 0.000 1.402 93 H CB 0.997 30.948 29.762 0.315 0.000 1.626 93 H HN 0.555 nan 8.280 nan 0.000 0.520 94 S N 6.466 122.212 115.700 0.077 0.000 2.560 94 S HA 0.345 4.815 4.470 0.001 0.000 0.227 94 S C -0.025 174.583 174.600 0.012 0.000 1.280 94 S CA -0.587 57.670 58.200 0.096 0.000 1.260 94 S CB -0.745 62.497 63.200 0.070 0.000 1.002 94 S HN 0.574 nan 8.310 nan 0.000 0.509 95 I N 2.115 122.654 120.570 -0.050 0.000 2.411 95 I HA 0.510 4.681 4.170 0.001 0.000 0.284 95 I C 0.428 176.614 176.117 0.115 0.000 1.012 95 I CA -0.607 60.630 61.300 -0.105 0.000 1.119 95 I CB 1.665 39.433 38.000 -0.386 0.000 1.261 95 I HN 0.436 nan 8.210 nan 0.000 0.448 96 G N 5.231 114.092 108.800 0.103 0.000 2.605 96 G HA2 0.807 4.768 3.960 0.001 0.000 0.296 96 G HA3 0.807 4.768 3.960 0.001 0.000 0.296 96 G C -1.880 173.148 174.900 0.213 0.000 1.304 96 G CA -0.427 44.763 45.100 0.149 0.000 0.941 96 G HN 0.327 nan 8.290 nan 0.000 0.475 97 F N 0.078 120.025 119.950 -0.005 0.000 2.746 97 F HA 0.717 5.245 4.527 0.001 0.000 0.311 97 F C -1.555 174.243 175.800 -0.003 0.000 1.135 97 F CA -1.191 56.799 58.000 -0.017 0.000 0.954 97 F CB 2.375 41.342 39.000 -0.056 0.000 1.276 97 F HN 0.672 nan 8.300 nan 0.000 0.440 98 M N 7.564 126.532 119.600 -1.052 0.000 2.331 98 M HA 0.405 4.886 4.480 0.001 0.000 0.249 98 M C -2.986 172.773 176.300 -0.903 0.000 1.010 98 M CA -1.353 53.475 55.300 -0.786 0.000 0.939 98 M CB 1.838 34.255 32.600 -0.305 0.000 2.126 98 M HN 0.240 nan 8.290 nan 0.000 0.472 99 P HA -0.000 nan 4.420 nan 0.000 0.264 99 P C -0.077 177.103 177.300 -0.199 0.000 1.193 99 P CA 0.290 63.158 63.100 -0.387 0.000 0.763 99 P CB 0.678 32.255 31.700 -0.206 0.000 0.810 100 Q N 2.100 121.842 119.800 -0.096 0.000 2.468 100 Q HA -0.224 4.117 4.340 0.001 0.000 0.216 100 Q C 1.559 177.548 176.000 -0.019 0.000 0.991 100 Q CA 1.801 57.584 55.803 -0.033 0.000 0.900 100 Q CB -0.228 28.515 28.738 0.008 0.000 0.930 100 Q HN 0.497 nan 8.270 nan 0.000 0.473 101 T N -2.029 112.499 114.554 -0.044 0.000 3.072 101 T HA 0.014 4.365 4.350 0.001 0.000 0.266 101 T C 0.994 175.681 174.700 -0.023 0.000 1.127 101 T CA 1.163 63.243 62.100 -0.034 0.000 1.107 101 T CB -0.061 68.769 68.868 -0.063 0.000 0.910 101 T HN 0.429 nan 8.240 nan 0.000 0.513 102 G N 0.339 109.124 108.800 -0.024 0.000 3.774 102 G HA2 0.533 4.494 3.960 0.001 0.000 0.287 102 G HA3 0.533 4.494 3.960 0.001 0.000 0.287 102 G C -0.049 174.937 174.900 0.143 0.000 1.030 102 G CA -0.399 44.750 45.100 0.081 0.000 0.824 102 G HN 0.424 nan 8.290 nan 0.000 0.518 103 M N -1.819 117.831 119.600 0.084 0.000 3.213 103 M HA 0.531 5.011 4.480 0.001 0.000 0.278 103 M C 0.981 177.330 176.300 0.082 0.000 1.332 103 M CA -0.029 55.324 55.300 0.088 0.000 0.810 103 M CB 1.340 33.970 32.600 0.049 0.000 1.676 103 M HN 0.390 nan 8.290 nan 0.000 0.463 104 G N 1.189 110.039 108.800 0.085 0.000 2.565 104 G HA2 -0.295 3.665 3.960 0.001 0.000 0.295 104 G HA3 -0.295 3.665 3.960 0.001 0.000 0.295 104 G C 0.344 175.285 174.900 0.069 0.000 1.165 104 G CA 0.764 45.905 45.100 0.068 0.000 0.977 104 G HN 1.015 nan 8.290 nan 0.000 0.546 105 I N -1.188 119.417 120.570 0.058 0.000 3.854 105 I HA 0.370 4.541 4.170 0.001 0.000 0.312 105 I C 0.836 176.989 176.117 0.061 0.000 1.273 105 I CA 0.458 61.790 61.300 0.054 0.000 1.298 105 I CB -0.081 37.944 38.000 0.042 0.000 1.071 105 I HN 0.261 nan 8.210 nan 0.000 0.428 106 N N 5.166 123.904 118.700 0.064 0.000 2.418 106 N HA 0.090 4.830 4.740 0.001 0.000 0.277 106 N C -2.143 173.425 175.510 0.096 0.000 1.317 106 N CA -1.008 52.083 53.050 0.069 0.000 0.922 106 N CB 0.144 38.666 38.487 0.058 0.000 1.194 106 N HN 0.213 nan 8.380 nan 0.000 0.485 107 P HA -0.185 nan 4.420 nan 0.000 0.260 107 P C 0.712 178.112 177.300 0.166 0.000 1.147 107 P CA 0.316 63.483 63.100 0.111 0.000 0.758 107 P CB 0.257 32.019 31.700 0.104 0.000 0.744 108 F N 3.847 123.798 119.950 0.000 0.000 2.141 108 F HA -0.283 4.244 4.527 0.001 0.000 0.300 108 F C 1.587 177.576 175.800 0.316 0.000 1.079 108 F CA 1.775 59.809 58.000 0.058 0.000 1.264 108 F CB -0.283 38.577 39.000 -0.233 0.000 1.011 108 F HN 0.115 nan 8.300 nan 0.000 0.487 109 F N 0.210 120.282 119.950 0.202 0.000 2.512 109 F HA -0.011 4.516 4.527 0.001 0.000 0.296 109 F C 1.735 177.557 175.800 0.037 0.000 1.110 109 F CA 0.697 58.763 58.000 0.110 0.000 1.446 109 F CB -1.046 38.047 39.000 0.154 0.000 1.092 109 F HN -0.093 nan 8.300 nan 0.000 0.554 110 D N 0.400 120.933 120.400 0.222 0.000 2.344 110 D HA 0.163 4.804 4.640 0.001 0.000 0.242 110 D C 0.496 176.815 176.300 0.031 0.000 1.159 110 D CA 0.195 54.261 54.000 0.110 0.000 0.859 110 D CB -0.317 40.540 40.800 0.096 0.000 0.925 110 D HN 0.038 nan 8.370 nan 0.000 0.510 111 A N 1.479 124.291 122.820 -0.013 0.000 2.253 111 A HA 0.510 4.830 4.320 0.001 0.000 0.316 111 A C -2.280 175.160 177.584 -0.240 0.000 1.327 111 A CA -1.323 50.616 52.037 -0.163 0.000 0.917 111 A CB 0.554 19.368 19.000 -0.309 0.000 1.162 111 A HN -0.074 nan 8.150 nan 0.000 0.535 112 P HA 0.013 nan 4.420 nan 0.000 0.269 112 P C 0.217 177.388 177.300 -0.215 0.000 1.215 112 P CA 0.041 63.051 63.100 -0.149 0.000 0.780 112 P CB 0.385 32.017 31.700 -0.112 0.000 0.898 113 Y N 2.283 122.422 120.300 -0.268 0.000 2.420 113 Y HA 0.026 4.577 4.550 0.001 0.000 0.292 113 Y C 2.169 177.935 175.900 -0.225 0.000 1.119 113 Y CA 1.375 59.294 58.100 -0.302 0.000 1.229 113 Y CB -0.885 37.438 38.460 -0.228 0.000 1.026 113 Y HN 0.394 nan 8.280 nan 0.000 0.554 114 A N 0.432 123.080 122.820 -0.286 0.000 1.978 114 A HA -0.214 4.107 4.320 0.001 0.000 0.220 114 A C 1.569 178.963 177.584 -0.316 0.000 1.170 114 A CA 2.126 53.984 52.037 -0.298 0.000 0.636 114 A CB -0.702 18.209 19.000 -0.148 0.000 0.810 114 A HN 0.631 nan 8.150 nan 0.000 0.448 115 D N -1.454 118.770 120.400 -0.293 0.000 2.367 115 D HA 0.099 4.739 4.640 0.001 0.000 0.207 115 D C 1.353 177.459 176.300 -0.323 0.000 1.034 115 D CA 0.577 54.430 54.000 -0.245 0.000 0.861 115 D CB -0.390 40.302 40.800 -0.180 0.000 0.943 115 D HN 0.207 nan 8.370 nan 0.000 0.515 116 V N 0.340 119.975 119.914 -0.466 0.000 2.535 116 V HA -0.127 3.994 4.120 0.001 0.000 0.246 116 V C 2.502 178.350 176.094 -0.410 0.000 1.045 116 V CA 1.554 63.564 62.300 -0.483 0.000 1.058 116 V CB -0.159 31.234 31.823 -0.716 0.000 0.689 116 V HN 0.300 nan 8.190 nan 0.000 0.461 117 S N -0.077 115.183 115.700 -0.733 0.000 2.383 117 S HA -0.244 4.226 4.470 0.001 0.000 0.227 117 S C 2.102 176.554 174.600 -0.247 0.000 1.026 117 S CA 2.050 59.883 58.200 -0.612 0.000 0.981 117 S CB -0.213 62.379 63.200 -1.013 0.000 0.818 117 S HN 0.611 nan 8.310 nan 0.000 0.472 118 K N 0.303 120.572 120.400 -0.218 0.000 2.057 118 K HA -0.024 4.297 4.320 0.001 0.000 0.207 118 K C 2.114 178.746 176.600 0.053 0.000 1.049 118 K CA 1.550 57.820 56.287 -0.029 0.000 0.931 118 K CB -0.911 31.585 32.500 -0.006 0.000 0.714 118 K HN 0.399 nan 8.250 nan 0.000 0.440 119 G N 1.137 109.904 108.800 -0.054 0.000 2.402 119 G HA2 -0.179 3.782 3.960 0.001 0.000 0.216 119 G HA3 -0.179 3.782 3.960 0.001 0.000 0.216 119 G C 1.493 176.420 174.900 0.044 0.000 1.162 119 G CA 0.889 45.963 45.100 -0.043 0.000 0.777 119 G HN 0.290 nan 8.290 nan 0.000 0.539 120 I N -0.142 120.457 120.570 0.047 0.000 2.439 120 I HA -0.090 4.080 4.170 0.001 0.000 0.251 120 I C 2.467 178.691 176.117 0.178 0.000 1.139 120 I CA 0.964 62.332 61.300 0.113 0.000 1.438 120 I CB -0.336 37.740 38.000 0.127 0.000 1.085 120 I HN 0.162 nan 8.210 nan 0.000 0.427 121 H N 1.887 120.986 119.070 0.049 0.000 2.253 121 H HA -0.163 4.393 4.556 0.001 0.000 0.296 121 H C 2.108 177.541 175.328 0.176 0.000 1.074 121 H CA 2.116 58.215 56.048 0.085 0.000 1.263 121 H CB -0.292 29.475 29.762 0.008 0.000 1.363 121 H HN 0.199 nan 8.280 nan 0.000 0.489 122 I N -0.589 120.019 120.570 0.064 0.000 2.394 122 I HA -0.200 3.971 4.170 0.001 0.000 0.251 122 I C 2.332 178.519 176.117 0.117 0.000 1.136 122 I CA 1.256 62.564 61.300 0.012 0.000 1.425 122 I CB -0.199 37.836 38.000 0.058 0.000 1.079 122 I HN 0.190 nan 8.210 nan 0.000 0.425 123 S N 0.387 116.168 115.700 0.135 0.000 2.388 123 S HA 0.103 4.574 4.470 0.001 0.000 0.223 123 S C 2.021 176.670 174.600 0.083 0.000 1.034 123 S CA 1.035 59.314 58.200 0.133 0.000 0.963 123 S CB 0.026 63.283 63.200 0.096 0.000 0.827 123 S HN 0.506 nan 8.310 nan 0.000 0.481 124 A N 0.176 123.058 122.820 0.103 0.000 1.963 124 A HA 0.265 4.586 4.320 0.001 0.000 0.211 124 A C 1.845 179.509 177.584 0.133 0.000 1.380 124 A CA 0.358 52.445 52.037 0.083 0.000 0.690 124 A CB -1.164 17.904 19.000 0.114 0.000 1.060 124 A HN 0.429 nan 8.150 nan 0.000 0.498 125 Y N 2.294 122.640 120.300 0.078 0.000 2.165 125 Y HA -0.251 4.300 4.550 0.001 0.000 0.286 125 Y C 2.759 178.700 175.900 0.067 0.000 1.155 125 Y CA 2.279 60.432 58.100 0.089 0.000 1.164 125 Y CB -0.223 38.329 38.460 0.152 0.000 0.978 125 Y HN 0.405 nan 8.280 nan 0.000 0.513 126 S N -0.970 114.803 115.700 0.122 0.000 2.465 126 S HA -0.293 4.178 4.470 0.001 0.000 0.241 126 S C 1.847 176.518 174.600 0.119 0.000 1.000 126 S CA 1.201 59.442 58.200 0.068 0.000 0.964 126 S CB -1.218 62.049 63.200 0.113 0.000 0.763 126 S HN 0.671 nan 8.310 nan 0.000 0.512 127 Y N 2.243 122.475 120.300 -0.113 0.000 2.263 127 Y HA 0.257 4.808 4.550 0.001 0.000 0.292 127 Y C 2.498 178.307 175.900 -0.152 0.000 1.130 127 Y CA 0.501 58.480 58.100 -0.202 0.000 1.179 127 Y CB -0.846 37.366 38.460 -0.413 0.000 0.998 127 Y HN 0.348 nan 8.280 nan 0.000 0.532 128 A N -0.993 121.681 122.820 -0.243 0.000 2.021 128 A HA -0.040 4.280 4.320 0.001 0.000 0.216 128 A C 2.409 179.779 177.584 -0.357 0.000 1.163 128 A CA 1.301 53.131 52.037 -0.346 0.000 0.676 128 A CB -1.060 17.736 19.000 -0.341 0.000 0.818 128 A HN 0.503 nan 8.150 nan 0.000 0.453 129 S N -0.430 115.038 115.700 -0.386 0.000 2.387 129 S HA -0.111 4.360 4.470 0.001 0.000 0.226 129 S C 2.037 176.564 174.600 -0.123 0.000 1.026 129 S CA 1.471 59.534 58.200 -0.228 0.000 0.972 129 S CB -0.490 62.643 63.200 -0.112 0.000 0.814 129 S HN 0.481 nan 8.310 nan 0.000 0.477 130 M N 1.131 120.668 119.600 -0.107 0.000 2.200 130 M HA 0.093 4.574 4.480 0.001 0.000 0.265 130 M C 2.720 178.936 176.300 -0.140 0.000 1.066 130 M CA 1.327 56.580 55.300 -0.077 0.000 1.127 130 M CB -0.666 31.928 32.600 -0.010 0.000 1.379 130 M HN 0.582 nan 8.290 nan 0.000 0.420 131 A N 0.617 123.296 122.820 -0.235 0.000 1.933 131 A HA -0.197 4.123 4.320 0.001 0.000 0.218 131 A C 2.152 179.602 177.584 -0.223 0.000 1.175 131 A CA 1.810 53.684 52.037 -0.272 0.000 0.628 131 A CB -0.690 18.082 19.000 -0.380 0.000 0.814 131 A HN 0.471 nan 8.150 nan 0.000 0.444 132 K N -0.267 120.019 120.400 -0.190 0.000 2.280 132 K HA -0.021 4.300 4.320 0.001 0.000 0.202 132 K C 1.745 178.281 176.600 -0.107 0.000 1.047 132 K CA 1.234 57.434 56.287 -0.145 0.000 0.942 132 K CB -0.216 32.217 32.500 -0.111 0.000 0.739 132 K HN 0.374 nan 8.250 nan 0.000 0.457 133 A N 0.507 123.271 122.820 -0.093 0.000 2.063 133 A HA 0.171 4.492 4.320 0.001 0.000 0.211 133 A C 1.829 179.377 177.584 -0.061 0.000 1.177 133 A CA 0.047 52.050 52.037 -0.056 0.000 0.759 133 A CB 0.089 19.071 19.000 -0.030 0.000 0.857 133 A HN 0.245 nan 8.150 nan 0.000 0.468 134 L N -1.059 120.112 121.223 -0.088 0.000 2.463 134 L HA 0.106 4.446 4.340 0.001 0.000 0.219 134 L C 2.042 178.850 176.870 -0.103 0.000 1.088 134 L CA -0.059 54.734 54.840 -0.077 0.000 0.849 134 L CB -0.346 41.671 42.059 -0.070 0.000 1.012 134 L HN 0.203 nan 8.230 nan 0.000 0.468 135 L N 1.245 122.358 121.223 -0.183 0.000 2.089 135 L HA -0.147 4.194 4.340 0.001 0.000 0.213 135 L C -0.254 176.512 176.870 -0.173 0.000 1.079 135 L CA 2.273 56.938 54.840 -0.293 0.000 0.758 135 L CB -1.614 40.091 42.059 -0.590 0.000 0.891 135 L HN 0.111 nan 8.230 nan 0.000 0.433 136 P HA -0.098 nan 4.420 nan 0.000 0.219 136 P C 1.152 178.484 177.300 0.052 0.000 1.146 136 P CA 1.286 64.412 63.100 0.044 0.000 0.808 136 P CB -0.033 31.683 31.700 0.026 0.000 0.779 137 I N -6.810 113.768 120.570 0.014 0.000 3.816 137 I HA 0.341 4.511 4.170 0.001 0.000 0.334 137 I C 0.056 176.182 176.117 0.015 0.000 1.551 137 I CA -0.207 61.104 61.300 0.018 0.000 1.153 137 I CB -0.316 37.688 38.000 0.006 0.000 1.197 137 I HN -0.248 nan 8.210 nan 0.000 0.439 138 M N 1.250 120.865 119.600 0.025 0.000 2.472 138 M HA 0.412 4.893 4.480 0.001 0.000 0.331 138 M C -0.240 176.087 176.300 0.045 0.000 1.170 138 M CA -0.476 54.837 55.300 0.022 0.000 1.009 138 M CB 1.514 34.113 32.600 -0.002 0.000 1.672 138 M HN 0.125 nan 8.290 nan 0.000 0.453 139 N N 3.389 122.105 118.700 0.027 0.000 2.508 139 N HA 0.295 5.036 4.740 0.001 0.000 0.264 139 N C -2.390 173.139 175.510 0.031 0.000 1.216 139 N CA -0.772 52.292 53.050 0.024 0.000 0.943 139 N CB 0.577 39.068 38.487 0.008 0.000 1.113 139 N HN 0.353 nan 8.380 nan 0.000 0.447 140 P HA 0.069 nan 4.420 nan 0.000 0.271 140 P C 0.510 177.815 177.300 0.009 0.000 1.216 140 P CA 0.231 63.346 63.100 0.025 0.000 0.771 140 P CB 0.645 32.350 31.700 0.009 0.000 0.864 141 G N 1.636 110.442 108.800 0.012 0.000 2.157 141 G HA2 -0.171 3.790 3.960 0.001 0.000 0.248 141 G HA3 -0.171 3.790 3.960 0.001 0.000 0.248 141 G C 0.574 175.471 174.900 -0.005 0.000 0.979 141 G CA -0.071 45.026 45.100 -0.005 0.000 0.650 141 G HN 0.876 nan 8.290 nan 0.000 0.529 142 G N -0.568 108.236 108.800 0.007 0.000 2.527 142 G HA2 0.524 4.485 3.960 0.001 0.000 0.279 142 G HA3 0.524 4.485 3.960 0.001 0.000 0.279 142 G C 0.265 175.170 174.900 0.007 0.000 1.374 142 G CA 0.949 46.052 45.100 0.005 0.000 1.053 142 G HN 1.565 nan 8.290 nan 0.000 0.539 143 S N -1.253 114.453 115.700 0.009 0.000 2.652 143 S HA 0.440 4.911 4.470 0.001 0.000 0.273 143 S C -0.846 173.771 174.600 0.027 0.000 1.172 143 S CA -0.726 57.486 58.200 0.020 0.000 1.009 143 S CB 0.420 63.637 63.200 0.028 0.000 1.094 143 S HN 0.461 nan 8.310 nan 0.000 0.471 144 I N 4.386 124.974 120.570 0.031 0.000 2.336 144 I HA 0.612 4.783 4.170 0.001 0.000 0.292 144 I C -0.306 175.888 176.117 0.128 0.000 0.991 144 I CA -0.862 60.468 61.300 0.051 0.000 1.227 144 I CB 1.775 39.759 38.000 -0.026 0.000 1.366 144 I HN 0.399 nan 8.210 nan 0.000 0.466 145 V N 5.521 125.535 119.914 0.166 0.000 2.789 145 V HA 0.906 5.027 4.120 0.001 0.000 0.311 145 V C -0.256 175.957 176.094 0.199 0.000 1.073 145 V CA -0.088 62.310 62.300 0.163 0.000 0.921 145 V CB 2.033 33.916 31.823 0.101 0.000 1.009 145 V HN 0.855 nan 8.190 nan 0.000 0.426 146 G N 5.526 114.373 108.800 0.078 0.000 2.574 146 G HA2 0.620 4.581 3.960 0.001 0.000 0.299 146 G HA3 0.620 4.581 3.960 0.001 0.000 0.299 146 G C -1.124 173.738 174.900 -0.063 0.000 1.298 146 G CA -0.952 44.119 45.100 -0.049 0.000 0.952 146 G HN 0.545 nan 8.290 nan 0.000 0.477 147 M N 2.029 121.621 119.600 -0.014 0.000 2.080 147 M HA 0.335 4.816 4.480 0.001 0.000 0.350 147 M C -0.914 175.393 176.300 0.012 0.000 1.173 147 M CA -0.683 54.633 55.300 0.026 0.000 1.052 147 M CB 0.823 33.477 32.600 0.091 0.000 1.577 147 M HN 0.627 nan 8.290 nan 0.000 0.455 148 D N 2.025 122.429 120.400 0.007 0.000 2.392 148 D HA 0.591 5.231 4.640 0.001 0.000 0.246 148 D C -1.809 174.598 176.300 0.178 0.000 1.013 148 D CA -0.352 53.672 54.000 0.040 0.000 0.993 148 D CB 1.742 42.504 40.800 -0.064 0.000 1.219 148 D HN 0.427 nan 8.370 nan 0.000 0.538 149 F N 1.505 121.495 119.950 0.066 0.000 2.949 149 F HA 0.208 4.736 4.527 0.001 0.000 0.376 149 F C -0.675 175.236 175.800 0.185 0.000 1.205 149 F CA -0.885 57.192 58.000 0.128 0.000 1.155 149 F CB 0.748 39.863 39.000 0.191 0.000 1.495 149 F HN 0.226 nan 8.300 nan 0.000 0.551 150 D N 7.122 127.461 120.400 -0.102 0.000 7.826 150 D HA -0.145 4.496 4.640 0.001 0.000 0.145 150 D C -1.846 174.521 176.300 0.111 0.000 1.279 150 D CA 0.362 54.364 54.000 0.002 0.000 0.848 150 D CB 0.733 41.516 40.800 -0.029 0.000 1.655 150 D HN 0.290 nan 8.370 nan 0.000 0.955 151 P HA 0.108 nan 4.420 nan 0.000 0.266 151 P C 0.562 177.905 177.300 0.071 0.000 1.561 151 P CA -0.232 62.956 63.100 0.147 0.000 1.089 151 P CB 0.513 32.293 31.700 0.133 0.000 1.534 152 S N 0.481 116.207 115.700 0.044 0.000 2.348 152 S HA -0.041 4.430 4.470 0.001 0.000 0.221 152 S C 1.213 175.811 174.600 -0.005 0.000 1.033 152 S CA 0.840 59.045 58.200 0.008 0.000 1.010 152 S CB -0.338 62.849 63.200 -0.021 0.000 0.891 152 S HN 0.258 nan 8.310 nan 0.000 0.442 153 R N 1.201 121.698 120.500 -0.006 0.000 2.643 153 R HA 0.735 5.075 4.340 0.001 0.000 0.272 153 R C -0.140 176.161 176.300 0.001 0.000 0.995 153 R CA -0.424 55.665 56.100 -0.018 0.000 1.032 153 R CB 0.615 30.893 30.300 -0.036 0.000 1.126 153 R HN 0.277 nan 8.270 nan 0.000 0.505 154 A N 2.739 125.541 122.820 -0.030 0.000 2.332 154 A HA 0.615 4.936 4.320 0.001 0.000 0.258 154 A C 0.343 177.926 177.584 -0.002 0.000 1.087 154 A CA -0.388 51.622 52.037 -0.044 0.000 0.802 154 A CB 0.359 19.290 19.000 -0.116 0.000 1.042 154 A HN 0.813 nan 8.150 nan 0.000 0.489 155 M N 0.579 120.195 119.600 0.025 0.000 2.414 155 M HA 0.517 4.998 4.480 0.001 0.000 0.287 155 M C -3.016 173.322 176.300 0.064 0.000 1.181 155 M CA -1.774 53.566 55.300 0.068 0.000 0.933 155 M CB 1.913 34.608 32.600 0.157 0.000 1.732 155 M HN 0.376 nan 8.290 nan 0.000 0.486 156 P HA 0.157 nan 4.420 nan 0.000 0.265 156 P C 0.636 177.987 177.300 0.085 0.000 1.187 156 P CA 1.292 64.415 63.100 0.038 0.000 0.766 156 P CB 0.957 32.673 31.700 0.028 0.000 0.820 157 A N 2.497 125.365 122.820 0.079 0.000 1.467 157 A HA -0.381 3.939 4.320 0.001 0.000 0.224 157 A C 1.805 179.497 177.584 0.180 0.000 0.387 157 A CA 1.909 54.013 52.037 0.112 0.000 1.098 157 A CB -3.016 16.041 19.000 0.095 0.000 1.464 157 A HN 0.636 nan 8.150 nan 0.000 0.719 158 Y N 1.226 121.541 120.300 0.024 0.000 2.173 158 Y HA -0.375 4.175 4.550 0.001 0.000 0.282 158 Y C 1.828 177.755 175.900 0.046 0.000 1.192 158 Y CA 2.139 60.252 58.100 0.021 0.000 1.176 158 Y CB -0.288 38.197 38.460 0.041 0.000 0.969 158 Y HN 0.802 nan 8.280 nan 0.000 0.519 159 N N -1.343 117.406 118.700 0.083 0.000 1.122 159 N HA -0.389 4.352 4.740 0.001 0.000 0.145 159 N C 0.595 176.039 175.510 -0.109 0.000 0.360 159 N CA 2.483 55.542 53.050 0.014 0.000 1.017 159 N CB -1.579 37.064 38.487 0.260 0.000 1.540 159 N HN 0.509 nan 8.380 nan 0.000 0.447 160 W N -0.307 121.058 121.300 0.108 0.000 2.421 160 W HA 0.009 4.669 4.660 0.001 0.000 0.270 160 W C 2.541 178.979 176.519 -0.136 0.000 1.233 160 W CA 0.808 58.156 57.345 0.004 0.000 1.226 160 W CB -0.308 29.113 29.460 -0.066 0.000 1.121 160 W HN 0.366 nan 8.180 nan 0.000 0.579 161 M N 0.049 119.556 119.600 -0.155 0.000 2.200 161 M HA -0.119 4.362 4.480 0.001 0.000 0.265 161 M C 1.955 177.990 176.300 -0.441 0.000 1.066 161 M CA 1.944 57.036 55.300 -0.347 0.000 1.127 161 M CB -0.903 31.340 32.600 -0.595 0.000 1.379 161 M HN -0.213 nan 8.290 nan 0.000 0.420 162 T N -0.161 114.028 114.554 -0.608 0.000 2.684 162 T HA -0.127 4.224 4.350 0.001 0.000 0.267 162 T C 1.822 176.475 174.700 -0.077 0.000 1.036 162 T CA 1.887 63.821 62.100 -0.276 0.000 1.148 162 T CB -0.700 68.106 68.868 -0.104 0.000 0.863 162 T HN 0.264 nan 8.240 nan 0.000 0.436 163 V N 1.995 121.870 119.914 -0.065 0.000 2.332 163 V HA -0.202 3.919 4.120 0.001 0.000 0.248 163 V C 2.936 179.092 176.094 0.104 0.000 1.055 163 V CA 1.679 64.000 62.300 0.034 0.000 1.038 163 V CB -1.415 30.459 31.823 0.084 0.000 0.651 163 V HN 0.549 nan 8.190 nan 0.000 0.450 164 A N -0.219 122.663 122.820 0.103 0.000 1.877 164 A HA -0.205 4.116 4.320 0.001 0.000 0.216 164 A C 2.307 179.928 177.584 0.062 0.000 1.186 164 A CA 1.746 53.841 52.037 0.096 0.000 0.620 164 A CB -0.454 18.585 19.000 0.066 0.000 0.822 164 A HN 0.403 nan 8.150 nan 0.000 0.443 165 K N 0.415 120.838 120.400 0.038 0.000 2.063 165 K HA -0.064 4.256 4.320 0.001 0.000 0.208 165 K C 2.175 178.806 176.600 0.052 0.000 1.048 165 K CA 1.522 57.842 56.287 0.055 0.000 0.928 165 K CB -0.741 31.831 32.500 0.121 0.000 0.713 165 K HN 0.466 nan 8.250 nan 0.000 0.442 166 S N 0.859 116.595 115.700 0.060 0.000 2.442 166 S HA -0.077 4.393 4.470 0.001 0.000 0.236 166 S C 1.892 176.530 174.600 0.064 0.000 1.007 166 S CA 1.032 59.267 58.200 0.058 0.000 0.965 166 S CB -0.035 63.198 63.200 0.054 0.000 0.773 166 S HN 0.422 nan 8.310 nan 0.000 0.504 167 A N 0.845 123.708 122.820 0.072 0.000 2.081 167 A HA 0.285 4.605 4.320 0.001 0.000 0.214 167 A C 1.874 179.498 177.584 0.066 0.000 1.158 167 A CA 0.186 52.273 52.037 0.085 0.000 0.724 167 A CB -0.307 18.758 19.000 0.109 0.000 0.826 167 A HN 0.436 nan 8.150 nan 0.000 0.463 168 L N 0.162 121.401 121.223 0.027 0.000 2.109 168 L HA -0.095 4.246 4.340 0.001 0.000 0.207 168 L C 1.880 178.717 176.870 -0.055 0.000 1.086 168 L CA 2.095 56.908 54.840 -0.045 0.000 0.760 168 L CB -0.675 41.322 42.059 -0.104 0.000 0.910 168 L HN 0.528 nan 8.230 nan 0.000 0.437 169 E N -0.874 119.316 120.200 -0.017 0.000 2.158 169 E HA -0.150 4.201 4.350 0.001 0.000 0.191 169 E C 2.180 178.817 176.600 0.063 0.000 0.982 169 E CA 0.984 57.380 56.400 -0.007 0.000 0.823 169 E CB 0.076 29.772 29.700 -0.006 0.000 0.766 169 E HN 0.386 nan 8.360 nan 0.000 0.468 170 S N 0.716 116.474 115.700 0.097 0.000 2.344 170 S HA -0.153 4.318 4.470 0.001 0.000 0.217 170 S C 2.215 176.975 174.600 0.267 0.000 1.033 170 S CA 1.249 59.554 58.200 0.175 0.000 1.017 170 S CB -0.248 63.043 63.200 0.150 0.000 0.941 170 S HN 0.088 nan 8.310 nan 0.000 0.430 171 V N 2.811 122.845 119.914 0.199 0.000 2.380 171 V HA -0.213 3.907 4.120 0.001 0.000 0.251 171 V C 2.445 178.706 176.094 0.279 0.000 1.063 171 V CA 2.290 64.725 62.300 0.225 0.000 1.055 171 V CB -1.337 30.582 31.823 0.161 0.000 0.657 171 V HN 0.633 nan 8.190 nan 0.000 0.455 172 N N 0.589 119.423 118.700 0.223 0.000 2.069 172 N HA -0.220 4.521 4.740 0.001 0.000 0.191 172 N C 1.940 177.552 175.510 0.169 0.000 1.031 172 N CA 1.822 55.020 53.050 0.246 0.000 0.852 172 N CB -0.238 38.304 38.487 0.093 0.000 1.018 172 N HN 0.455 nan 8.380 nan 0.000 0.423 173 R N -1.170 119.401 120.500 0.119 0.000 2.091 173 R HA -0.112 4.229 4.340 0.001 0.000 0.238 173 R C 1.961 178.209 176.300 -0.086 0.000 1.136 173 R CA 1.483 57.578 56.100 -0.007 0.000 0.959 173 R CB -0.544 29.707 30.300 -0.083 0.000 0.856 173 R HN 0.312 nan 8.270 nan 0.000 0.437 174 F N -0.021 119.952 119.950 0.038 0.000 2.206 174 F HA -0.105 4.423 4.527 0.001 0.000 0.298 174 F C 2.348 178.153 175.800 0.008 0.000 1.090 174 F CA 0.789 58.805 58.000 0.026 0.000 1.323 174 F CB -0.261 38.756 39.000 0.028 0.000 1.028 174 F HN -0.233 nan 8.300 nan 0.000 0.492 175 V N -0.315 119.698 119.914 0.166 0.000 2.626 175 V HA -0.237 3.883 4.120 0.001 0.000 0.252 175 V C 2.452 178.551 176.094 0.008 0.000 1.067 175 V CA 1.538 63.860 62.300 0.037 0.000 1.081 175 V CB -1.026 30.765 31.823 -0.053 0.000 0.686 175 V HN 0.338 nan 8.190 nan 0.000 0.468 176 A N 1.115 123.950 122.820 0.026 0.000 2.015 176 A HA -0.178 4.143 4.320 0.001 0.000 0.219 176 A C 2.320 179.906 177.584 0.002 0.000 1.163 176 A CA 1.549 53.591 52.037 0.009 0.000 0.646 176 A CB -0.345 18.659 19.000 0.007 0.000 0.806 176 A HN 0.667 nan 8.150 nan 0.000 0.448 177 R N -1.087 119.411 120.500 -0.003 0.000 2.210 177 R HA 0.080 4.421 4.340 0.001 0.000 0.203 177 R C 0.964 177.292 176.300 0.046 0.000 1.010 177 R CA 0.801 56.905 56.100 0.006 0.000 1.008 177 R CB -0.257 30.027 30.300 -0.026 0.000 0.923 177 R HN 0.313 nan 8.270 nan 0.000 0.469 178 E N 2.037 122.266 120.200 0.048 0.000 2.072 178 E HA -0.028 4.322 4.350 0.001 0.000 0.190 178 E C 1.962 178.614 176.600 0.087 0.000 0.982 178 E CA 1.530 57.967 56.400 0.062 0.000 0.803 178 E CB -0.182 29.521 29.700 0.005 0.000 0.755 178 E HN 0.432 nan 8.360 nan 0.000 0.453 179 A N 0.990 123.820 122.820 0.017 0.000 2.168 179 A HA 0.068 4.389 4.320 0.001 0.000 0.215 179 A C 2.303 179.970 177.584 0.138 0.000 1.152 179 A CA 1.234 53.286 52.037 0.025 0.000 0.716 179 A CB -0.676 18.294 19.000 -0.050 0.000 0.794 179 A HN 0.289 nan 8.150 nan 0.000 0.465 180 G N 0.307 109.171 108.800 0.107 0.000 2.422 180 G HA2 -0.205 3.756 3.960 0.001 0.000 0.218 180 G HA3 -0.205 3.756 3.960 0.001 0.000 0.218 180 G C 1.460 176.417 174.900 0.095 0.000 1.146 180 G CA 0.890 46.038 45.100 0.081 0.000 0.769 180 G HN 0.580 nan 8.290 nan 0.000 0.547 181 K N -0.581 119.901 120.400 0.137 0.000 2.555 181 K HA 0.081 4.402 4.320 0.001 0.000 0.193 181 K C 0.737 177.275 176.600 -0.104 0.000 1.032 181 K CA 0.358 56.660 56.287 0.026 0.000 1.004 181 K CB 0.011 32.517 32.500 0.009 0.000 0.804 181 K HN 0.472 nan 8.250 nan 0.000 0.496 182 Y N -0.804 119.489 120.300 -0.012 0.000 2.500 182 Y HA 0.218 4.769 4.550 0.001 0.000 0.246 182 Y C 1.258 177.149 175.900 -0.015 0.000 1.146 182 Y CA -0.237 57.855 58.100 -0.013 0.000 1.230 182 Y CB 1.153 39.603 38.460 -0.016 0.000 1.214 182 Y HN 0.124 nan 8.280 nan 0.000 0.526 183 G N 0.935 109.800 108.800 0.108 0.000 2.176 183 G HA2 -0.243 3.718 3.960 0.001 0.000 0.252 183 G HA3 -0.243 3.718 3.960 0.001 0.000 0.252 183 G C -0.395 174.540 174.900 0.058 0.000 1.024 183 G CA 0.382 45.516 45.100 0.056 0.000 0.755 183 G HN 0.131 nan 8.290 nan 0.000 0.507 184 V N 2.233 122.194 119.914 0.078 0.000 2.459 184 V HA 0.605 4.726 4.120 0.001 0.000 0.295 184 V C 0.922 177.031 176.094 0.026 0.000 1.029 184 V CA -1.118 61.208 62.300 0.043 0.000 0.874 184 V CB 1.599 33.440 31.823 0.030 0.000 0.985 184 V HN 0.572 nan 8.190 nan 0.000 0.438 185 R N 2.516 123.029 120.500 0.020 0.000 2.560 185 R HA 0.676 5.016 4.340 0.001 0.000 0.270 185 R C -0.313 176.002 176.300 0.025 0.000 1.074 185 R CA -0.380 55.733 56.100 0.023 0.000 1.140 185 R CB 1.078 31.393 30.300 0.026 0.000 1.073 185 R HN 0.550 nan 8.270 nan 0.000 0.527 186 S N 0.877 116.600 115.700 0.038 0.000 2.677 186 S HA 0.445 4.916 4.470 0.001 0.000 0.283 186 S C -1.460 173.195 174.600 0.090 0.000 1.159 186 S CA -0.779 57.463 58.200 0.070 0.000 1.001 186 S CB 0.652 63.883 63.200 0.052 0.000 1.032 186 S HN 0.726 nan 8.310 nan 0.000 0.487 187 N N 2.462 121.229 118.700 0.112 0.000 2.610 187 N HA 0.570 5.311 4.740 0.001 0.000 0.264 187 N C -1.862 173.668 175.510 0.033 0.000 1.348 187 N CA -0.596 52.490 53.050 0.060 0.000 0.819 187 N CB 1.270 39.778 38.487 0.034 0.000 1.521 187 N HN 0.368 nan 8.380 nan 0.000 0.497 188 L N 0.437 121.631 121.223 -0.048 0.000 2.303 188 L HA 0.636 4.977 4.340 0.001 0.000 0.266 188 L C -0.396 176.410 176.870 -0.107 0.000 1.011 188 L CA -0.913 53.860 54.840 -0.112 0.000 0.818 188 L CB 1.708 43.660 42.059 -0.177 0.000 1.326 188 L HN 0.299 nan 8.230 nan 0.000 0.435 189 V N 1.241 121.100 119.914 -0.092 0.000 2.380 189 V HA 0.599 4.720 4.120 0.001 0.000 0.286 189 V C -0.025 176.020 176.094 -0.083 0.000 1.015 189 V CA -1.031 61.224 62.300 -0.073 0.000 0.834 189 V CB 1.315 33.144 31.823 0.011 0.000 1.009 189 V HN 0.810 nan 8.190 nan 0.000 0.428 190 A N 4.232 126.929 122.820 -0.205 0.000 2.457 190 A HA 0.761 5.082 4.320 0.001 0.000 0.298 190 A C 0.697 178.278 177.584 -0.005 0.000 1.288 190 A CA 0.320 52.265 52.037 -0.153 0.000 0.956 190 A CB -0.024 18.751 19.000 -0.374 0.000 1.135 190 A HN 1.202 nan 8.150 nan 0.000 0.535 191 A N 2.493 125.358 122.820 0.074 0.000 2.252 191 A HA 0.799 5.120 4.320 0.001 0.000 0.305 191 A C 0.811 178.409 177.584 0.023 0.000 1.097 191 A CA 0.072 52.190 52.037 0.135 0.000 0.849 191 A CB 0.429 19.558 19.000 0.215 0.000 1.142 191 A HN 1.308 nan 8.150 nan 0.000 0.499 192 G N -0.884 107.891 108.800 -0.042 0.000 2.535 192 G HA2 0.569 4.530 3.960 0.001 0.000 0.303 192 G HA3 0.569 4.530 3.960 0.001 0.000 0.303 192 G C -2.920 172.019 174.900 0.064 0.000 1.237 192 G CA -1.580 43.163 45.100 -0.595 0.000 0.986 192 G HN 0.503 nan 8.290 nan 0.000 0.494 193 P HA 0.248 nan 4.420 nan 0.000 0.271 193 P C -0.541 176.866 177.300 0.179 0.000 1.216 193 P CA 0.031 63.162 63.100 0.051 0.000 0.776 193 P CB 0.849 32.486 31.700 -0.105 0.000 0.881 194 I N 2.672 123.283 120.570 0.069 0.000 2.545 194 I HA 0.336 4.506 4.170 0.001 0.000 0.292 194 I C 0.470 176.582 176.117 -0.008 0.000 1.040 194 I CA -0.920 60.387 61.300 0.012 0.000 1.068 194 I CB 1.807 39.826 38.000 0.032 0.000 1.251 194 I HN 0.191 nan 8.210 nan 0.000 0.424 195 R N 3.868 124.351 120.500 -0.029 0.000 2.210 195 R HA 0.344 4.684 4.340 0.001 0.000 0.338 195 R C 0.632 176.925 176.300 -0.011 0.000 1.062 195 R CA 0.037 56.124 56.100 -0.021 0.000 0.902 195 R CB 1.075 31.357 30.300 -0.030 0.000 1.050 195 R HN 0.901 nan 8.270 nan 0.000 0.461 196 T N -1.080 113.471 114.554 -0.005 0.000 2.964 196 T HA 0.270 4.620 4.350 0.001 0.000 0.161 196 T C 1.154 175.849 174.700 -0.008 0.000 0.859 196 T CA -0.279 61.819 62.100 -0.003 0.000 1.015 196 T CB 0.272 69.146 68.868 0.009 0.000 2.138 196 T HN 0.407 nan 8.240 nan 0.000 0.367 197 L N 0.282 121.504 121.223 -0.001 0.000 3.360 197 L HA 0.613 4.954 4.340 0.001 0.000 0.303 197 L C 2.149 179.024 176.870 0.009 0.000 1.218 197 L CA 0.170 55.011 54.840 0.001 0.000 1.059 197 L CB 0.311 42.370 42.059 -0.000 0.000 1.468 197 L HN 0.590 nan 8.230 nan 0.000 0.614 198 A N 0.556 123.382 122.820 0.010 0.000 1.896 198 A HA 0.064 4.385 4.320 0.001 0.000 0.213 198 A C 2.023 179.612 177.584 0.007 0.000 1.306 198 A CA 0.531 52.577 52.037 0.015 0.000 0.626 198 A CB -0.268 18.742 19.000 0.016 0.000 0.994 198 A HN 0.191 nan 8.150 nan 0.000 0.475 199 M N 0.804 120.401 119.600 -0.005 0.000 2.337 199 M HA -0.129 4.352 4.480 0.001 0.000 0.261 199 M C 1.818 178.118 176.300 0.001 0.000 1.067 199 M CA 1.312 56.607 55.300 -0.007 0.000 1.074 199 M CB -0.335 32.253 32.600 -0.020 0.000 1.395 199 M HN 0.355 nan 8.290 nan 0.000 0.431 200 S N 0.035 115.736 115.700 0.001 0.000 2.595 200 S HA 0.065 4.535 4.470 0.001 0.000 0.235 200 S C 1.337 175.941 174.600 0.007 0.000 0.974 200 S CA 0.957 59.159 58.200 0.003 0.000 0.942 200 S CB -0.141 63.059 63.200 0.000 0.000 0.766 200 S HN 0.574 nan 8.310 nan 0.000 0.536 201 A N -0.282 122.544 122.820 0.010 0.000 2.635 201 A HA 0.503 4.823 4.320 0.001 0.000 0.279 201 A C 1.061 178.655 177.584 0.017 0.000 1.122 201 A CA -0.285 51.760 52.037 0.014 0.000 0.965 201 A CB 0.194 19.204 19.000 0.016 0.000 1.221 201 A HN 0.439 nan 8.150 nan 0.000 0.566 202 I N -0.794 119.785 120.570 0.015 0.000 3.941 202 I HA 0.034 4.205 4.170 0.001 0.000 0.321 202 I C 1.291 177.419 176.117 0.018 0.000 1.284 202 I CA 0.538 61.848 61.300 0.017 0.000 1.226 202 I CB 1.002 39.008 38.000 0.010 0.000 1.045 202 I HN 0.100 nan 8.210 nan 0.000 0.420 203 V N 0.349 120.272 119.914 0.016 0.000 3.471 203 V HA 0.313 4.433 4.120 0.001 0.000 0.258 203 V C 1.049 177.154 176.094 0.018 0.000 1.192 203 V CA 0.818 63.130 62.300 0.019 0.000 1.116 203 V CB 0.487 32.321 31.823 0.018 0.000 0.792 203 V HN 0.512 nan 8.190 nan 0.000 0.459 204 G N -0.787 108.023 108.800 0.017 0.000 4.193 204 G HA2 0.466 4.426 3.960 0.001 0.000 0.238 204 G HA3 0.466 4.426 3.960 0.001 0.000 0.238 204 G C 0.058 174.967 174.900 0.015 0.000 3.770 204 G CA 0.276 45.386 45.100 0.016 0.000 0.587 204 G HN 0.403 nan 8.290 nan 0.000 0.219 205 G N -0.198 108.613 108.800 0.017 0.000 2.574 205 G HA2 0.655 4.616 3.960 0.001 0.000 0.158 205 G HA3 0.655 4.616 3.960 0.001 0.000 0.158 205 G C 0.803 175.715 174.900 0.020 0.000 1.494 205 G CA 1.374 46.484 45.100 0.017 0.000 0.742 205 G HN 1.342 nan 8.290 nan 0.000 0.718 206 A N -0.903 121.931 122.820 0.023 0.000 1.704 206 A HA 0.473 4.793 4.320 0.001 0.000 0.211 206 A C 0.850 178.452 177.584 0.029 0.000 1.792 206 A CA 0.134 52.186 52.037 0.026 0.000 1.264 206 A CB -0.140 18.877 19.000 0.029 0.000 1.235 206 A HN 0.310 nan 8.150 nan 0.000 0.440 207 L N 1.805 123.046 121.223 0.031 0.000 2.994 207 L HA 0.450 4.790 4.340 0.001 0.000 0.256 207 L C 0.819 177.710 176.870 0.035 0.000 1.315 207 L CA 1.152 56.012 54.840 0.034 0.000 1.143 207 L CB -0.947 41.133 42.059 0.035 0.000 1.530 207 L HN 0.715 nan 8.230 nan 0.000 0.422 208 G N -1.028 107.792 108.800 0.032 0.000 3.187 208 G HA2 -0.003 3.958 3.960 0.001 0.000 0.682 208 G HA3 -0.003 3.958 3.960 0.001 0.000 0.682 208 G C -0.080 174.837 174.900 0.028 0.000 1.266 208 G CA -0.289 44.831 45.100 0.033 0.000 0.902 208 G HN 0.059 nan 8.290 nan 0.000 0.589 209 E N 0.969 121.185 120.200 0.026 0.000 3.249 209 E HA 0.082 4.433 4.350 0.001 0.000 0.184 209 E C 1.610 178.223 176.600 0.022 0.000 1.163 209 E CA 0.449 56.863 56.400 0.023 0.000 1.353 209 E CB 0.083 29.795 29.700 0.021 0.000 1.466 209 E HN 0.444 nan 8.360 nan 0.000 0.502 210 E N 0.587 120.800 120.200 0.022 0.000 2.495 210 E HA 0.047 4.397 4.350 0.001 0.000 0.204 210 E C 0.023 176.636 176.600 0.022 0.000 1.163 210 E CA 0.683 57.096 56.400 0.021 0.000 0.922 210 E CB 0.112 29.824 29.700 0.021 0.000 0.918 210 E HN 0.269 nan 8.360 nan 0.000 0.537 211 A N -0.804 122.031 122.820 0.024 0.000 2.519 211 A HA 0.366 4.687 4.320 0.001 0.000 0.236 211 A C 1.419 179.020 177.584 0.027 0.000 0.875 211 A CA 0.008 52.060 52.037 0.025 0.000 1.172 211 A CB -0.065 18.952 19.000 0.028 0.000 1.211 211 A HN 0.228 nan 8.150 nan 0.000 0.454 212 G N -0.365 108.450 108.800 0.025 0.000 2.776 212 G HA2 0.273 4.234 3.960 0.001 0.000 0.209 212 G HA3 0.273 4.234 3.960 0.001 0.000 0.209 212 G C 0.930 175.845 174.900 0.026 0.000 1.145 212 G CA 0.994 46.108 45.100 0.025 0.000 0.791 212 G HN 1.032 nan 8.290 nan 0.000 0.530 213 A N -0.449 122.387 122.820 0.025 0.000 2.476 213 A HA 0.503 4.824 4.320 0.001 0.000 0.263 213 A C 1.533 179.135 177.584 0.030 0.000 1.342 213 A CA 0.130 52.183 52.037 0.027 0.000 0.926 213 A CB 0.149 19.163 19.000 0.023 0.000 1.019 213 A HN 0.268 nan 8.150 nan 0.000 0.515 214 Q N -1.131 118.689 119.800 0.033 0.000 2.254 214 Q HA 0.304 4.644 4.340 0.001 0.000 0.259 214 Q C 0.908 176.935 176.000 0.045 0.000 0.815 214 Q CA 0.370 56.196 55.803 0.039 0.000 0.961 214 Q CB 0.703 29.463 28.738 0.036 0.000 1.140 214 Q HN 0.513 nan 8.270 nan 0.000 0.502 215 I N -0.038 120.554 120.570 0.037 0.000 4.082 215 I HA 0.168 4.339 4.170 0.001 0.000 0.337 215 I C 1.127 177.266 176.117 0.036 0.000 1.352 215 I CA 0.505 61.822 61.300 0.029 0.000 1.097 215 I CB 0.447 38.454 38.000 0.012 0.000 1.048 215 I HN 0.143 nan 8.210 nan 0.000 0.393 216 Q N 0.555 120.380 119.800 0.043 0.000 2.652 216 Q HA 0.168 4.509 4.340 0.001 0.000 0.211 216 Q C 1.894 177.931 176.000 0.060 0.000 0.858 216 Q CA 0.424 56.255 55.803 0.047 0.000 0.895 216 Q CB -0.150 28.609 28.738 0.035 0.000 1.194 216 Q HN 0.116 nan 8.270 nan 0.000 0.645 217 L N 1.259 122.512 121.223 0.051 0.000 2.051 217 L HA -0.193 4.148 4.340 0.001 0.000 0.214 217 L C 2.083 178.995 176.870 0.070 0.000 1.076 217 L CA 2.009 56.880 54.840 0.052 0.000 0.758 217 L CB -1.022 41.060 42.059 0.039 0.000 0.890 217 L HN 0.542 nan 8.230 nan 0.000 0.433 218 L N -0.483 120.788 121.223 0.081 0.000 2.007 218 L HA -0.212 4.128 4.340 0.001 0.000 0.205 218 L C 2.536 179.515 176.870 0.182 0.000 1.073 218 L CA 1.597 56.506 54.840 0.116 0.000 0.744 218 L CB -0.375 41.752 42.059 0.115 0.000 0.898 218 L HN 0.311 nan 8.230 nan 0.000 0.435 219 E N -0.172 120.124 120.200 0.160 0.000 2.171 219 E HA -0.340 4.011 4.350 0.001 0.000 0.197 219 E C 2.000 178.727 176.600 0.212 0.000 0.997 219 E CA 1.666 58.174 56.400 0.179 0.000 0.810 219 E CB -0.060 29.694 29.700 0.090 0.000 0.738 219 E HN 0.617 nan 8.360 nan 0.000 0.467 220 E N -0.661 119.633 120.200 0.156 0.000 2.072 220 E HA -0.136 4.215 4.350 0.001 0.000 0.191 220 E C 1.936 178.637 176.600 0.169 0.000 0.985 220 E CA 1.182 57.667 56.400 0.141 0.000 0.801 220 E CB -0.253 29.502 29.700 0.091 0.000 0.750 220 E HN 0.325 nan 8.360 nan 0.000 0.452 221 G N 0.441 109.335 108.800 0.156 0.000 2.650 221 G HA2 -0.216 3.745 3.960 0.001 0.000 0.214 221 G HA3 -0.216 3.745 3.960 0.001 0.000 0.214 221 G C 1.111 176.107 174.900 0.159 0.000 1.136 221 G CA -0.026 45.148 45.100 0.124 0.000 0.789 221 G HN 0.396 nan 8.290 nan 0.000 0.536 222 W N 1.388 122.711 121.300 0.038 0.000 2.424 222 W HA -0.071 4.589 4.660 0.001 0.000 0.264 222 W C 1.382 177.926 176.519 0.041 0.000 1.229 222 W CA 1.522 58.858 57.345 -0.015 0.000 1.208 222 W CB 0.119 29.555 29.460 -0.040 0.000 1.127 222 W HN 0.291 nan 8.180 nan 0.000 0.588 223 D N -0.342 120.278 120.400 0.367 0.000 2.271 223 D HA -0.116 4.524 4.640 0.001 0.000 0.206 223 D C 1.784 178.168 176.300 0.141 0.000 0.967 223 D CA 0.724 54.910 54.000 0.312 0.000 0.867 223 D CB 0.022 40.986 40.800 0.274 0.000 0.960 223 D HN 0.277 nan 8.370 nan 0.000 0.509 224 Q N -0.140 119.714 119.800 0.089 0.000 2.364 224 Q HA -0.047 4.293 4.340 0.001 0.000 0.209 224 Q C 1.808 177.792 176.000 -0.027 0.000 0.977 224 Q CA 0.891 56.710 55.803 0.027 0.000 0.885 224 Q CB 0.286 29.035 28.738 0.017 0.000 0.941 224 Q HN 0.191 nan 8.270 nan 0.000 0.464 225 R N -0.598 119.858 120.500 -0.073 0.000 2.316 225 R HA 0.260 4.601 4.340 0.001 0.000 0.201 225 R C 0.222 176.439 176.300 -0.137 0.000 0.888 225 R CA 0.209 56.222 56.100 -0.145 0.000 1.041 225 R CB 0.592 30.733 30.300 -0.265 0.000 1.115 225 R HN -0.054 nan 8.270 nan 0.000 0.559 226 A N 2.900 125.673 122.820 -0.080 0.000 2.473 226 A HA 0.188 4.509 4.320 0.001 0.000 0.282 226 A C -1.800 175.786 177.584 0.003 0.000 1.163 226 A CA -1.053 50.968 52.037 -0.026 0.000 0.827 226 A CB 0.170 19.253 19.000 0.138 0.000 1.098 226 A HN -0.027 nan 8.150 nan 0.000 0.515 227 P HA -0.182 nan 4.420 nan 0.000 0.218 227 P C 0.829 178.136 177.300 0.011 0.000 1.146 227 P CA 1.336 64.422 63.100 -0.022 0.000 0.813 227 P CB -0.020 31.653 31.700 -0.046 0.000 0.778 228 I N -6.319 114.274 120.570 0.039 0.000 3.877 228 I HA 0.516 4.687 4.170 0.001 0.000 0.332 228 I C 0.513 176.690 176.117 0.100 0.000 1.525 228 I CA -0.477 60.858 61.300 0.059 0.000 1.146 228 I CB -0.315 37.721 38.000 0.059 0.000 1.137 228 I HN -0.082 nan 8.210 nan 0.000 0.424 229 G N 1.326 110.201 108.800 0.125 0.000 2.787 229 G HA2 -0.268 3.693 3.960 0.001 0.000 0.685 229 G HA3 -0.268 3.693 3.960 0.001 0.000 0.685 229 G C -1.288 173.811 174.900 0.331 0.000 1.437 229 G CA -0.228 44.976 45.100 0.174 0.000 0.872 229 G HN 0.557 nan 8.290 nan 0.000 0.566 230 W N 2.705 124.056 121.300 0.085 0.000 2.884 230 W HA 0.512 5.173 4.660 0.001 0.000 0.336 230 W C -1.008 175.550 176.519 0.065 0.000 1.038 230 W CA -0.899 56.512 57.345 0.111 0.000 1.247 230 W CB 1.882 31.491 29.460 0.247 0.000 1.351 230 W HN 0.630 nan 8.180 nan 0.000 0.446 231 N N 6.170 124.490 118.700 -0.634 0.000 2.546 231 N HA 0.130 4.871 4.740 0.001 0.000 0.238 231 N C 0.929 176.022 175.510 -0.695 0.000 0.984 231 N CA -0.314 52.442 53.050 -0.491 0.000 0.935 231 N CB 0.880 39.180 38.487 -0.312 0.000 1.122 231 N HN 0.573 nan 8.380 nan 0.000 0.510 232 M N 1.189 120.502 119.600 -0.477 0.000 2.722 232 M HA 0.109 4.590 4.480 0.001 0.000 0.238 232 M C -0.028 176.155 176.300 -0.194 0.000 1.098 232 M CA 1.001 56.116 55.300 -0.308 0.000 1.062 232 M CB -0.042 32.518 32.600 -0.068 0.000 1.573 232 M HN 0.127 nan 8.290 nan 0.000 0.531 233 K N 0.054 120.333 120.400 -0.202 0.000 2.374 233 K HA 0.163 4.484 4.320 0.001 0.000 0.202 233 K C -0.551 175.957 176.600 -0.154 0.000 1.040 233 K CA -0.055 56.153 56.287 -0.132 0.000 1.085 233 K CB 0.549 32.992 32.500 -0.095 0.000 0.873 233 K HN 0.213 nan 8.250 nan 0.000 0.539 234 D N 0.188 120.447 120.400 -0.235 0.000 2.469 234 D HA 0.283 4.924 4.640 0.001 0.000 0.251 234 D C 0.111 176.241 176.300 -0.283 0.000 1.173 234 D CA -0.371 53.479 54.000 -0.251 0.000 0.882 234 D CB 1.646 42.300 40.800 -0.244 0.000 1.129 234 D HN 0.056 nan 8.370 nan 0.000 0.549 235 A N 2.669 125.321 122.820 -0.281 0.000 2.081 235 A HA 0.006 4.327 4.320 0.001 0.000 0.214 235 A C 1.962 179.422 177.584 -0.207 0.000 1.158 235 A CA 0.819 52.739 52.037 -0.196 0.000 0.724 235 A CB -0.244 18.731 19.000 -0.042 0.000 0.826 235 A HN 0.581 nan 8.150 nan 0.000 0.463 236 T N 1.459 115.809 114.554 -0.341 0.000 2.649 236 T HA -0.139 4.212 4.350 0.001 0.000 0.268 236 T C -0.252 174.401 174.700 -0.078 0.000 1.036 236 T CA 2.291 64.273 62.100 -0.197 0.000 1.157 236 T CB -1.136 67.623 68.868 -0.183 0.000 0.861 236 T HN 0.404 nan 8.240 nan 0.000 0.445 237 P HA -0.013 nan 4.420 nan 0.000 0.218 237 P C 1.501 178.827 177.300 0.042 0.000 1.148 237 P CA 0.634 63.721 63.100 -0.021 0.000 0.822 237 P CB -0.137 31.531 31.700 -0.054 0.000 0.784 238 V N -0.260 119.681 119.914 0.045 0.000 2.407 238 V HA -0.108 4.012 4.120 0.001 0.000 0.245 238 V C 2.413 178.560 176.094 0.090 0.000 1.041 238 V CA 1.893 64.257 62.300 0.106 0.000 1.040 238 V CB -1.755 30.147 31.823 0.132 0.000 0.671 238 V HN 0.071 nan 8.190 nan 0.000 0.455 239 A N 0.030 122.893 122.820 0.071 0.000 2.015 239 A HA -0.170 4.151 4.320 0.001 0.000 0.219 239 A C 2.266 179.893 177.584 0.071 0.000 1.163 239 A CA 1.575 53.663 52.037 0.086 0.000 0.646 239 A CB -0.346 18.722 19.000 0.113 0.000 0.806 239 A HN 0.550 nan 8.150 nan 0.000 0.448 240 K N -0.904 119.530 120.400 0.057 0.000 2.228 240 K HA -0.030 4.290 4.320 0.001 0.000 0.202 240 K C 1.848 178.487 176.600 0.066 0.000 1.051 240 K CA 1.458 57.777 56.287 0.054 0.000 0.960 240 K CB -0.184 32.339 32.500 0.038 0.000 0.743 240 K HN 0.426 nan 8.250 nan 0.000 0.458 241 T N 1.014 115.613 114.554 0.075 0.000 2.857 241 T HA -0.073 4.278 4.350 0.001 0.000 0.266 241 T C 2.005 176.754 174.700 0.081 0.000 1.048 241 T CA 1.016 63.166 62.100 0.083 0.000 1.139 241 T CB -0.073 68.854 68.868 0.099 0.000 0.874 241 T HN -0.058 nan 8.240 nan 0.000 0.455 242 V N 0.823 120.785 119.914 0.080 0.000 2.515 242 V HA -0.162 3.958 4.120 0.001 0.000 0.250 242 V C 2.740 178.879 176.094 0.075 0.000 1.058 242 V CA 1.050 63.396 62.300 0.076 0.000 1.064 242 V CB -0.978 30.892 31.823 0.078 0.000 0.675 242 V HN 0.578 nan 8.190 nan 0.000 0.461 243 C N 0.469 119.814 119.300 0.075 0.000 2.440 243 C HA 0.033 4.494 4.460 0.001 0.000 0.278 243 C C 3.134 178.181 174.990 0.095 0.000 1.295 243 C CA 0.628 59.691 59.018 0.076 0.000 1.738 243 C CB -1.230 26.552 27.740 0.071 0.000 1.987 243 C HN 0.622 nan 8.230 nan 0.000 0.492 244 A N 0.454 123.336 122.820 0.103 0.000 1.908 244 A HA -0.107 4.214 4.320 0.001 0.000 0.218 244 A C 2.068 179.730 177.584 0.130 0.000 1.181 244 A CA 1.396 53.514 52.037 0.134 0.000 0.627 244 A CB -0.570 18.498 19.000 0.115 0.000 0.818 244 A HN 0.477 nan 8.150 nan 0.000 0.445 245 L N -0.417 120.865 121.223 0.098 0.000 2.131 245 L HA -0.105 4.235 4.340 0.001 0.000 0.210 245 L C 2.407 179.320 176.870 0.072 0.000 1.092 245 L CA 1.407 56.297 54.840 0.083 0.000 0.759 245 L CB -1.241 40.860 42.059 0.070 0.000 0.903 245 L HN 0.423 nan 8.230 nan 0.000 0.435 246 L N -0.811 120.454 121.223 0.071 0.000 2.291 246 L HA -0.091 4.250 4.340 0.001 0.000 0.214 246 L C 2.014 178.910 176.870 0.044 0.000 1.120 246 L CA 0.188 55.060 54.840 0.054 0.000 0.799 246 L CB -0.384 41.706 42.059 0.052 0.000 0.925 246 L HN 0.351 nan 8.230 nan 0.000 0.446 247 S N -0.977 114.764 115.700 0.068 0.000 2.401 247 S HA 0.053 4.524 4.470 0.001 0.000 0.249 247 S C 0.447 175.024 174.600 -0.038 0.000 1.237 247 S CA -0.291 57.935 58.200 0.044 0.000 1.000 247 S CB 0.381 63.679 63.200 0.163 0.000 1.013 247 S HN 0.139 nan 8.310 nan 0.000 0.494 248 D N -0.994 119.290 120.400 -0.193 0.000 2.720 248 D HA 0.227 4.868 4.640 0.001 0.000 0.285 248 D C -0.607 175.435 176.300 -0.429 0.000 1.359 248 D CA 0.068 53.894 54.000 -0.290 0.000 0.818 248 D CB -0.109 40.480 40.800 -0.352 0.000 1.108 248 D HN 0.600 nan 8.370 nan 0.000 0.474 249 W N 0.012 121.323 121.300 0.020 0.000 3.177 249 W HA 0.225 4.886 4.660 0.001 0.000 0.309 249 W C 0.588 177.119 176.519 0.021 0.000 1.224 249 W CA -0.143 57.213 57.345 0.020 0.000 1.718 249 W CB 0.745 30.217 29.460 0.020 0.000 1.078 249 W HN -0.114 nan 8.180 nan 0.000 0.618 250 L N 1.963 123.290 121.223 0.174 0.000 2.839 250 L HA 0.269 4.609 4.340 0.001 0.000 0.259 250 L C -1.405 175.502 176.870 0.061 0.000 1.369 250 L CA -0.948 53.965 54.840 0.120 0.000 0.845 250 L CB 0.521 42.648 42.059 0.113 0.000 1.181 250 L HN -0.259 nan 8.230 nan 0.000 0.529 251 P HA -0.066 nan 4.420 nan 0.000 0.230 251 P C 0.842 178.151 177.300 0.014 0.000 1.158 251 P CA 0.713 63.815 63.100 0.002 0.000 0.769 251 P CB 0.541 32.224 31.700 -0.029 0.000 0.807 252 A N -0.767 122.070 122.820 0.029 0.000 2.574 252 A HA 0.309 4.630 4.320 0.001 0.000 0.283 252 A C 0.548 178.149 177.584 0.029 0.000 1.270 252 A CA -0.022 52.031 52.037 0.026 0.000 0.945 252 A CB -0.298 18.718 19.000 0.028 0.000 1.127 252 A HN 0.185 nan 8.150 nan 0.000 0.522 253 T N 0.335 114.909 114.554 0.033 0.000 2.840 253 T HA 0.619 4.970 4.350 0.001 0.000 0.287 253 T C -0.645 174.072 174.700 0.029 0.000 0.991 253 T CA -0.029 62.090 62.100 0.032 0.000 0.964 253 T CB 0.811 69.704 68.868 0.042 0.000 0.954 253 T HN 0.161 nan 8.240 nan 0.000 0.438 254 T N 2.152 116.719 114.554 0.021 0.000 2.864 254 T HA 0.656 5.007 4.350 0.001 0.000 0.299 254 T C 1.166 175.874 174.700 0.013 0.000 1.166 254 T CA -0.030 62.082 62.100 0.021 0.000 1.007 254 T CB 1.213 70.091 68.868 0.016 0.000 1.219 254 T HN 1.208 nan 8.240 nan 0.000 0.506 255 G N 0.982 109.793 108.800 0.018 0.000 2.238 255 G HA2 -0.254 3.706 3.960 0.001 0.000 0.270 255 G HA3 -0.254 3.706 3.960 0.001 0.000 0.270 255 G C 0.133 175.034 174.900 0.003 0.000 0.977 255 G CA 0.781 45.886 45.100 0.009 0.000 0.639 255 G HN 0.778 nan 8.290 nan 0.000 0.544 256 D N -0.406 119.997 120.400 0.004 0.000 2.398 256 D HA 0.588 5.229 4.640 0.001 0.000 0.264 256 D C 0.737 177.015 176.300 -0.038 0.000 1.263 256 D CA 0.278 54.276 54.000 -0.004 0.000 1.037 256 D CB 0.577 41.385 40.800 0.013 0.000 1.101 256 D HN 0.245 nan 8.370 nan 0.000 0.551 257 I N 1.467 121.993 120.570 -0.074 0.000 2.560 257 I HA 0.113 4.283 4.170 0.001 0.000 0.283 257 I C -0.683 175.275 176.117 -0.266 0.000 1.115 257 I CA -0.556 60.619 61.300 -0.208 0.000 1.066 257 I CB 1.749 39.553 38.000 -0.327 0.000 1.221 257 I HN 0.047 nan 8.210 nan 0.000 0.450 258 I N 5.790 126.255 120.570 -0.174 0.000 2.416 258 I HA 0.155 4.325 4.170 0.001 0.000 0.288 258 I C -0.312 175.726 176.117 -0.131 0.000 1.051 258 I CA -0.299 60.964 61.300 -0.062 0.000 1.375 258 I CB 0.034 38.045 38.000 0.018 0.000 1.407 258 I HN 0.367 nan 8.210 nan 0.000 0.516 259 Y N 4.285 124.634 120.300 0.082 0.000 2.341 259 Y HA 0.474 5.025 4.550 0.001 0.000 0.340 259 Y C 0.693 176.669 175.900 0.126 0.000 0.997 259 Y CA -0.603 57.568 58.100 0.118 0.000 1.149 259 Y CB 1.298 39.915 38.460 0.261 0.000 1.171 259 Y HN 0.654 nan 8.280 nan 0.000 0.494 260 A N 2.730 125.694 122.820 0.240 0.000 3.215 260 A HA 0.282 4.603 4.320 0.001 0.000 0.320 260 A C -0.221 177.489 177.584 0.211 0.000 1.084 260 A CA -0.549 51.635 52.037 0.245 0.000 0.969 260 A CB -0.582 18.561 19.000 0.238 0.000 1.064 260 A HN 0.734 nan 8.150 nan 0.000 0.513 261 D N -0.970 119.484 120.400 0.089 0.000 2.696 261 D HA 0.295 4.935 4.640 0.001 0.000 0.269 261 D C 0.964 177.156 176.300 -0.181 0.000 1.319 261 D CA 0.205 54.047 54.000 -0.263 0.000 0.826 261 D CB -0.335 40.506 40.800 0.069 0.000 1.086 261 D HN 0.794 nan 8.370 nan 0.000 0.481 262 G N -0.011 108.868 108.800 0.133 0.000 2.168 262 G HA2 -0.165 3.796 3.960 0.001 0.000 0.263 262 G HA3 -0.165 3.796 3.960 0.001 0.000 0.263 262 G C 1.229 176.126 174.900 -0.004 0.000 0.977 262 G CA 0.503 45.728 45.100 0.209 0.000 0.659 262 G HN 1.482 nan 8.290 nan 0.000 0.533 263 G N -1.234 107.487 108.800 -0.131 0.000 2.143 263 G HA2 0.097 4.058 3.960 0.001 0.000 0.249 263 G HA3 0.097 4.058 3.960 0.001 0.000 0.249 263 G C 1.694 176.323 174.900 -0.452 0.000 0.981 263 G CA 1.254 46.172 45.100 -0.304 0.000 0.665 263 G HN 2.058 nan 8.290 nan 0.000 0.528 264 A N 1.009 123.574 122.820 -0.425 0.000 1.859 264 A HA -0.059 4.261 4.320 0.001 0.000 0.217 264 A C 1.957 179.189 177.584 -0.586 0.000 1.198 264 A CA 2.626 54.326 52.037 -0.561 0.000 0.629 264 A CB -1.073 17.380 19.000 -0.912 0.000 0.830 264 A HN 1.851 nan 8.150 nan 0.000 0.446 265 H N -0.026 118.762 119.070 -0.469 0.000 2.539 265 H HA -0.063 4.494 4.556 0.001 0.000 0.292 265 H C 1.521 176.638 175.328 -0.351 0.000 1.069 265 H CA 1.946 57.733 56.048 -0.434 0.000 1.244 265 H CB -1.243 28.252 29.762 -0.445 0.000 1.365 265 H HN 0.491 nan 8.280 nan 0.000 0.575 266 T N -3.560 110.663 114.554 -0.552 0.000 3.065 266 T HA 0.067 4.418 4.350 0.001 0.000 0.252 266 T C 0.696 175.263 174.700 -0.221 0.000 1.099 266 T CA -0.271 61.642 62.100 -0.312 0.000 1.063 266 T CB 0.178 68.830 68.868 -0.359 0.000 0.948 266 T HN 0.232 nan 8.240 nan 0.000 0.506 267 Q N 0.277 119.929 119.800 -0.247 0.000 2.309 267 Q HA 0.482 4.822 4.340 0.001 0.000 0.264 267 Q C 0.710 176.599 176.000 -0.186 0.000 1.008 267 Q CA -0.495 55.195 55.803 -0.189 0.000 0.853 267 Q CB 2.629 31.256 28.738 -0.184 0.000 1.314 267 Q HN 0.189 nan 8.270 nan 0.000 0.448 268 L N 1.075 122.213 121.223 -0.141 0.000 2.102 268 L HA 0.115 4.455 4.340 0.001 0.000 0.202 268 L C 0.192 176.985 176.870 -0.129 0.000 1.076 268 L CA 0.971 55.733 54.840 -0.130 0.000 0.761 268 L CB 0.430 42.431 42.059 -0.097 0.000 0.921 268 L HN 0.372 nan 8.230 nan 0.000 0.444 269 L N 0.000 121.157 121.223 -0.111 0.000 2.949 269 L HA 0.000 4.341 4.340 0.001 0.000 0.249 269 L CA 0.000 54.783 54.840 -0.096 0.000 0.813 269 L CB 0.000 42.017 42.059 -0.069 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502