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 3fne_1_B 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 GPIRTLAXXX DATA SEQUENCE XXXXXXXXXX XAQIQLLEEG 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 0.000 174.722 174.700 0.037 0.000 1.109 2 T CA 0.000 62.122 62.100 0.037 0.000 1.349 2 T CB 0.000 68.903 68.868 0.058 0.000 0.612 3 G N 0.635 109.459 108.800 0.041 0.000 3.220 3 G HA2 0.398 4.366 3.960 0.014 0.000 0.636 3 G HA3 0.398 4.366 3.960 0.014 0.000 0.636 3 G C 0.417 175.359 174.900 0.069 0.000 1.226 3 G CA 0.189 45.315 45.100 0.042 0.000 1.177 3 G HN 1.349 nan 8.290 nan 0.000 0.527 4 L N 1.751 123.016 121.223 0.071 0.000 2.261 4 L HA 0.204 4.552 4.340 0.014 0.000 0.216 4 L C 1.677 178.623 176.870 0.127 0.000 1.114 4 L CA 1.762 56.673 54.840 0.118 0.000 0.777 4 L CB -0.009 42.106 42.059 0.093 0.000 0.910 4 L HN 0.529 nan 8.230 nan 0.000 0.440 5 L N -0.871 120.400 121.223 0.080 0.000 3.267 5 L HA 0.296 4.645 4.340 0.014 0.000 0.289 5 L C -0.235 176.661 176.870 0.043 0.000 1.260 5 L CA -0.278 54.599 54.840 0.062 0.000 1.034 5 L CB -0.300 41.787 42.059 0.047 0.000 1.413 5 L HN 0.047 nan 8.230 nan 0.000 0.594 6 D N 0.573 121.002 120.400 0.048 0.000 2.502 6 D HA 0.353 5.001 4.640 0.014 0.000 0.249 6 D C 1.409 177.724 176.300 0.026 0.000 1.188 6 D CA 1.859 55.880 54.000 0.035 0.000 0.890 6 D CB 0.365 41.191 40.800 0.042 0.000 1.140 6 D HN 0.456 nan 8.370 nan 0.000 0.505 7 G N 2.778 111.588 108.800 0.017 0.000 2.141 7 G HA2 -0.293 3.675 3.960 0.014 0.000 0.242 7 G HA3 -0.293 3.675 3.960 0.014 0.000 0.242 7 G C 0.172 175.077 174.900 0.008 0.000 0.982 7 G CA -0.124 44.983 45.100 0.011 0.000 0.662 7 G HN 0.519 nan 8.290 nan 0.000 0.527 8 K N 0.114 120.521 120.400 0.011 0.000 2.130 8 K HA 0.562 4.890 4.320 0.014 0.000 0.268 8 K C 0.337 176.939 176.600 0.004 0.000 0.983 8 K CA -0.722 55.570 56.287 0.008 0.000 0.893 8 K CB 1.252 33.760 32.500 0.014 0.000 1.066 8 K HN 0.149 nan 8.250 nan 0.000 0.450 9 R N 2.714 123.214 120.500 0.001 0.000 2.229 9 R HA 0.420 4.769 4.340 0.014 0.000 0.328 9 R C -0.484 175.814 176.300 -0.003 0.000 1.009 9 R CA -0.282 55.816 56.100 -0.003 0.000 0.864 9 R CB 0.573 30.870 30.300 -0.004 0.000 1.085 9 R HN 0.471 nan 8.270 nan 0.000 0.453 10 I N 3.900 124.468 120.570 -0.003 0.000 2.498 10 I HA 0.218 4.396 4.170 0.014 0.000 0.290 10 I C -0.855 175.260 176.117 -0.004 0.000 1.032 10 I CA -1.089 60.211 61.300 -0.000 0.000 1.073 10 I CB 2.035 40.038 38.000 0.006 0.000 1.251 10 I HN 0.259 nan 8.210 nan 0.000 0.426 11 L N 8.250 129.472 121.223 -0.002 0.000 2.276 11 L HA 0.572 4.920 4.340 0.014 0.000 0.286 11 L C -0.839 176.037 176.870 0.009 0.000 1.061 11 L CA -0.250 54.589 54.840 -0.001 0.000 0.807 11 L CB 1.340 43.396 42.059 -0.006 0.000 1.177 11 L HN 0.314 nan 8.230 nan 0.000 0.429 12 V N 5.044 124.962 119.914 0.006 0.000 2.443 12 V HA 0.483 4.611 4.120 0.014 0.000 0.293 12 V C 0.198 176.299 176.094 0.012 0.000 1.021 12 V CA -0.525 61.784 62.300 0.015 0.000 0.848 12 V CB 1.765 33.592 31.823 0.006 0.000 0.998 12 V HN 0.948 nan 8.190 nan 0.000 0.424 13 S N 2.720 118.427 115.700 0.011 0.000 2.690 13 S HA 0.871 5.349 4.470 0.014 0.000 0.291 13 S C 0.811 175.411 174.600 -0.000 0.000 1.138 13 S CA 0.191 58.387 58.200 -0.005 0.000 1.013 13 S CB 1.800 64.972 63.200 -0.046 0.000 1.053 13 S HN 2.086 nan 8.310 nan 0.000 0.539 14 G N 0.273 109.078 108.800 0.008 0.000 2.192 14 G HA2 -0.151 3.817 3.960 0.014 0.000 0.193 14 G HA3 -0.151 3.817 3.960 0.014 0.000 0.193 14 G C -0.119 174.822 174.900 0.069 0.000 0.999 14 G CA -0.318 44.795 45.100 0.022 0.000 0.659 14 G HN 0.774 nan 8.290 nan 0.000 0.503 15 I N 1.219 121.840 120.570 0.084 0.000 2.363 15 I HA 0.385 4.564 4.170 0.014 0.000 0.292 15 I C 1.277 177.454 176.117 0.100 0.000 1.075 15 I CA -0.228 61.145 61.300 0.121 0.000 1.333 15 I CB 1.074 39.165 38.000 0.152 0.000 1.415 15 I HN 0.118 nan 8.210 nan 0.000 0.502 16 I N 4.652 125.276 120.570 0.090 0.000 4.338 16 I HA 0.076 4.254 4.170 0.014 0.000 0.315 16 I C 0.858 176.994 176.117 0.032 0.000 1.262 16 I CA 0.761 62.101 61.300 0.067 0.000 1.298 16 I CB 0.709 38.757 38.000 0.080 0.000 1.257 16 I HN 0.659 nan 8.210 nan 0.000 0.444 17 T N -2.638 111.926 114.554 0.017 0.000 2.864 17 T HA 0.259 4.617 4.350 0.014 0.000 0.289 17 T C 0.459 175.060 174.700 -0.164 0.000 1.082 17 T CA 0.002 62.067 62.100 -0.058 0.000 1.009 17 T CB 1.114 69.950 68.868 -0.054 0.000 1.234 17 T HN 0.226 nan 8.240 nan 0.000 0.526 18 D N -0.081 120.085 120.400 -0.389 0.000 2.363 18 D HA -0.053 4.595 4.640 0.014 0.000 0.226 18 D C 1.345 177.305 176.300 -0.567 0.000 1.020 18 D CA 0.692 54.103 54.000 -0.982 0.000 0.892 18 D CB -0.114 40.102 40.800 -0.973 0.000 0.900 18 D HN 0.518 nan 8.370 nan 0.000 0.531 19 S N -0.796 114.811 115.700 -0.155 0.000 2.540 19 S HA 0.135 4.613 4.470 0.014 0.000 0.218 19 S C 0.699 175.402 174.600 0.172 0.000 0.977 19 S CA -0.629 57.628 58.200 0.094 0.000 0.918 19 S CB 0.087 63.313 63.200 0.044 0.000 0.806 19 S HN -0.001 nan 8.310 nan 0.000 0.496 20 S N 2.059 117.842 115.700 0.140 0.000 2.552 20 S HA 0.218 4.696 4.470 0.014 0.000 0.289 20 S C 1.383 176.161 174.600 0.298 0.000 1.304 20 S CA -0.306 58.001 58.200 0.179 0.000 1.063 20 S CB 0.104 63.400 63.200 0.160 0.000 0.848 20 S HN 0.407 nan 8.310 nan 0.000 0.499 21 I N 2.369 123.061 120.570 0.202 0.000 2.248 21 I HA -0.312 3.866 4.170 0.014 0.000 0.248 21 I C 2.479 178.730 176.117 0.223 0.000 1.107 21 I CA 1.593 63.009 61.300 0.194 0.000 1.373 21 I CB -0.485 37.584 38.000 0.114 0.000 1.055 21 I HN 0.798 nan 8.210 nan 0.000 0.418 22 A N 0.301 123.229 122.820 0.180 0.000 1.972 22 A HA -0.248 4.080 4.320 0.014 0.000 0.219 22 A C 2.207 179.876 177.584 0.143 0.000 1.169 22 A CA 1.316 53.436 52.037 0.139 0.000 0.635 22 A CB -0.890 18.172 19.000 0.103 0.000 0.810 22 A HN 0.478 nan 8.150 nan 0.000 0.446 23 F N 0.356 120.336 119.950 0.050 0.000 2.102 23 F HA -0.204 4.331 4.527 0.013 0.000 0.298 23 F C 2.498 178.247 175.800 -0.085 0.000 1.105 23 F CA 2.169 60.146 58.000 -0.039 0.000 1.239 23 F CB -0.293 38.649 39.000 -0.097 0.000 0.991 23 F HN 0.384 nan 8.300 nan 0.000 0.474 24 H N 0.065 119.257 119.070 0.204 0.000 2.357 24 H HA -0.112 4.453 4.556 0.013 0.000 0.301 24 H C 2.442 177.771 175.328 0.002 0.000 1.082 24 H CA 2.033 58.141 56.048 0.100 0.000 1.342 24 H CB -0.484 29.358 29.762 0.134 0.000 1.389 24 H HN 0.337 nan 8.280 nan 0.000 0.511 25 I N 0.937 121.585 120.570 0.130 0.000 2.163 25 I HA -0.274 3.904 4.170 0.014 0.000 0.243 25 I C 2.877 178.985 176.117 -0.015 0.000 1.085 25 I CA 1.164 62.500 61.300 0.061 0.000 1.347 25 I CB -0.278 37.764 38.000 0.069 0.000 1.044 25 I HN 0.174 nan 8.210 nan 0.000 0.408 26 A N 0.483 123.251 122.820 -0.086 0.000 1.873 26 A HA -0.219 4.109 4.320 0.014 0.000 0.215 26 A C 2.456 179.919 177.584 -0.202 0.000 1.186 26 A CA 1.619 53.565 52.037 -0.151 0.000 0.616 26 A CB -0.643 18.228 19.000 -0.216 0.000 0.823 26 A HN 0.319 nan 8.150 nan 0.000 0.442 27 R N -0.257 120.048 120.500 -0.325 0.000 2.097 27 R HA -0.150 4.198 4.340 0.014 0.000 0.236 27 R C 2.016 178.247 176.300 -0.114 0.000 1.135 27 R CA 2.223 58.157 56.100 -0.276 0.000 0.934 27 R CB -0.595 29.491 30.300 -0.356 0.000 0.846 27 R HN 0.306 nan 8.270 nan 0.000 0.431 28 V N 1.129 121.012 119.914 -0.052 0.000 2.332 28 V HA -0.263 3.865 4.120 0.014 0.000 0.248 28 V C 2.555 178.643 176.094 -0.010 0.000 1.055 28 V CA 1.951 64.248 62.300 -0.006 0.000 1.038 28 V CB -0.924 30.918 31.823 0.031 0.000 0.651 28 V HN 0.578 nan 8.190 nan 0.000 0.450 29 A N -0.757 122.054 122.820 -0.016 0.000 1.883 29 A HA -0.320 4.008 4.320 0.014 0.000 0.217 29 A C 2.202 179.774 177.584 -0.020 0.000 1.186 29 A CA 2.182 54.213 52.037 -0.009 0.000 0.624 29 A CB -0.554 18.440 19.000 -0.009 0.000 0.822 29 A HN 0.625 nan 8.150 nan 0.000 0.444 30 Q N -0.689 119.084 119.800 -0.046 0.000 2.084 30 Q HA -0.211 4.137 4.340 0.014 0.000 0.202 30 Q C 1.971 177.954 176.000 -0.029 0.000 0.978 30 Q CA 1.646 57.422 55.803 -0.044 0.000 0.844 30 Q CB -0.218 28.478 28.738 -0.070 0.000 0.898 30 Q HN 0.783 nan 8.270 nan 0.000 0.426 31 E N 0.253 120.435 120.200 -0.029 0.000 2.160 31 E HA -0.179 4.179 4.350 0.014 0.000 0.195 31 E C 1.540 178.139 176.600 -0.002 0.000 0.991 31 E CA 0.682 57.073 56.400 -0.014 0.000 0.810 31 E CB 0.130 29.823 29.700 -0.010 0.000 0.742 31 E HN 0.242 nan 8.360 nan 0.000 0.466 32 Q N -0.764 119.038 119.800 0.003 0.000 2.320 32 Q HA 0.103 4.451 4.340 0.014 0.000 0.201 32 Q C 0.938 176.949 176.000 0.019 0.000 0.910 32 Q CA 0.642 56.454 55.803 0.016 0.000 0.946 32 Q CB 1.240 29.994 28.738 0.026 0.000 1.062 32 Q HN 0.417 nan 8.270 nan 0.000 0.503 33 G N 0.147 108.952 108.800 0.008 0.000 2.157 33 G HA2 -0.242 3.727 3.960 0.014 0.000 0.239 33 G HA3 -0.242 3.727 3.960 0.014 0.000 0.239 33 G C 0.319 175.223 174.900 0.007 0.000 0.982 33 G CA 0.065 45.171 45.100 0.009 0.000 0.650 33 G HN 0.563 nan 8.290 nan 0.000 0.527 34 A N -0.257 122.565 122.820 0.003 0.000 2.351 34 A HA 0.715 5.043 4.320 0.014 0.000 0.257 34 A C 0.469 178.048 177.584 -0.008 0.000 1.087 34 A CA 0.712 52.750 52.037 0.001 0.000 0.798 34 A CB 0.628 19.629 19.000 0.002 0.000 1.033 34 A HN 1.127 nan 8.150 nan 0.000 0.488 35 Q N 1.977 121.773 119.800 -0.007 0.000 2.348 35 Q HA 0.619 4.967 4.340 0.014 0.000 0.265 35 Q C -1.714 174.278 176.000 -0.014 0.000 0.998 35 Q CA -0.419 55.377 55.803 -0.012 0.000 0.831 35 Q CB 0.761 29.495 28.738 -0.008 0.000 1.251 35 Q HN 0.689 nan 8.270 nan 0.000 0.456 36 L N 3.040 124.251 121.223 -0.021 0.000 2.334 36 L HA 0.705 5.053 4.340 0.014 0.000 0.272 36 L C -0.568 176.290 176.870 -0.020 0.000 1.020 36 L CA -1.304 53.523 54.840 -0.022 0.000 0.812 36 L CB 1.944 43.983 42.059 -0.034 0.000 1.264 36 L HN 0.438 nan 8.230 nan 0.000 0.439 37 V N 2.997 122.901 119.914 -0.016 0.000 2.604 37 V HA 0.506 4.634 4.120 0.014 0.000 0.305 37 V C -0.139 175.947 176.094 -0.013 0.000 1.043 37 V CA -0.469 61.822 62.300 -0.015 0.000 0.888 37 V CB 2.175 33.990 31.823 -0.014 0.000 0.995 37 V HN 0.491 nan 8.190 nan 0.000 0.429 38 L N 3.680 124.896 121.223 -0.012 0.000 2.333 38 L HA 0.845 5.193 4.340 0.014 0.000 0.269 38 L C 0.094 176.963 176.870 -0.002 0.000 1.010 38 L CA -0.497 54.340 54.840 -0.005 0.000 0.818 38 L CB 2.394 44.451 42.059 -0.003 0.000 1.306 38 L HN 0.777 nan 8.230 nan 0.000 0.430 39 T N -1.373 113.184 114.554 0.006 0.000 2.876 39 T HA 0.817 5.175 4.350 0.014 0.000 0.289 39 T C -0.301 174.417 174.700 0.030 0.000 1.014 39 T CA -0.659 61.446 62.100 0.009 0.000 0.986 39 T CB 2.012 70.884 68.868 0.007 0.000 1.021 39 T HN 0.780 nan 8.240 nan 0.000 0.458 40 G N 0.906 109.730 108.800 0.040 0.000 2.574 40 G HA2 0.579 4.547 3.960 0.014 0.000 0.299 40 G HA3 0.579 4.547 3.960 0.014 0.000 0.299 40 G C -0.530 174.450 174.900 0.133 0.000 1.298 40 G CA -0.930 44.215 45.100 0.074 0.000 0.952 40 G HN 0.645 nan 8.290 nan 0.000 0.477 41 F N 0.404 120.345 119.950 -0.016 0.000 2.287 41 F HA 0.282 4.816 4.527 0.012 0.000 0.276 41 F C 1.446 177.242 175.800 -0.007 0.000 1.047 41 F CA 1.715 59.708 58.000 -0.012 0.000 1.194 41 F CB 0.446 39.425 39.000 -0.036 0.000 1.118 41 F HN 0.458 nan 8.300 nan 0.000 0.556 42 D N -0.983 119.096 120.400 -0.535 0.000 2.434 42 D HA 0.171 4.820 4.640 0.014 0.000 0.288 42 D C 0.307 176.418 176.300 -0.315 0.000 1.083 42 D CA 0.226 53.802 54.000 -0.707 0.000 0.903 42 D CB 0.450 40.526 40.800 -1.206 0.000 1.476 42 D HN 0.120 nan 8.370 nan 0.000 0.502 43 R N 1.307 121.685 120.500 -0.203 0.000 3.436 43 R HA 0.281 4.629 4.340 0.014 0.000 0.247 43 R C 0.791 177.050 176.300 -0.068 0.000 1.434 43 R CA -0.227 55.805 56.100 -0.114 0.000 1.543 43 R CB 0.706 30.957 30.300 -0.081 0.000 1.289 43 R HN 0.127 nan 8.270 nan 0.000 0.664 44 L N 0.715 121.897 121.223 -0.068 0.000 2.156 44 L HA -0.071 4.278 4.340 0.014 0.000 0.208 44 L C 2.327 179.181 176.870 -0.028 0.000 1.095 44 L CA 1.647 56.463 54.840 -0.041 0.000 0.770 44 L CB -0.558 41.474 42.059 -0.045 0.000 0.914 44 L HN 0.500 nan 8.230 nan 0.000 0.439 45 R N 0.094 120.575 120.500 -0.033 0.000 2.073 45 R HA -0.171 4.178 4.340 0.014 0.000 0.229 45 R C 2.320 178.609 176.300 -0.018 0.000 1.120 45 R CA 1.016 57.102 56.100 -0.024 0.000 0.967 45 R CB -0.141 30.143 30.300 -0.027 0.000 0.862 45 R HN 0.186 nan 8.270 nan 0.000 0.436 46 L N 0.981 122.191 121.223 -0.022 0.000 2.083 46 L HA -0.077 4.271 4.340 0.014 0.000 0.209 46 L C 1.881 178.749 176.870 -0.004 0.000 1.083 46 L CA 1.593 56.424 54.840 -0.016 0.000 0.752 46 L CB -0.167 41.878 42.059 -0.022 0.000 0.899 46 L HN 0.229 nan 8.230 nan 0.000 0.433 47 I N -0.955 119.614 120.570 -0.000 0.000 2.252 47 I HA -0.264 3.914 4.170 0.014 0.000 0.245 47 I C 2.507 178.642 176.117 0.029 0.000 1.102 47 I CA 1.116 62.428 61.300 0.020 0.000 1.385 47 I CB -0.311 37.703 38.000 0.024 0.000 1.064 47 I HN 0.342 nan 8.210 nan 0.000 0.414 48 Q N 1.296 121.105 119.800 0.015 0.000 2.152 48 Q HA -0.255 4.093 4.340 0.014 0.000 0.206 48 Q C 2.256 178.270 176.000 0.023 0.000 0.985 48 Q CA 1.725 57.538 55.803 0.016 0.000 0.863 48 Q CB -0.361 28.379 28.738 0.003 0.000 0.904 48 Q HN 0.276 nan 8.270 nan 0.000 0.422 49 R N -0.268 120.240 120.500 0.015 0.000 2.091 49 R HA -0.136 4.212 4.340 0.014 0.000 0.238 49 R C 1.795 178.111 176.300 0.027 0.000 1.136 49 R CA 1.630 57.738 56.100 0.013 0.000 0.959 49 R CB -0.287 30.013 30.300 -0.001 0.000 0.856 49 R HN 0.339 nan 8.270 nan 0.000 0.437 50 I N 1.313 121.903 120.570 0.033 0.000 2.252 50 I HA -0.187 3.991 4.170 0.014 0.000 0.245 50 I C 2.491 178.719 176.117 0.186 0.000 1.102 50 I CA 1.904 63.236 61.300 0.054 0.000 1.385 50 I CB -1.683 36.333 38.000 0.026 0.000 1.064 50 I HN 0.340 nan 8.210 nan 0.000 0.414 51 T N -2.286 112.358 114.554 0.150 0.000 3.055 51 T HA -0.075 4.283 4.350 0.014 0.000 0.265 51 T C 1.335 176.089 174.700 0.090 0.000 1.111 51 T CA 0.700 62.885 62.100 0.142 0.000 1.118 51 T CB -0.280 68.629 68.868 0.069 0.000 0.909 51 T HN 0.145 nan 8.240 nan 0.000 0.501 52 D N 1.486 121.931 120.400 0.076 0.000 2.310 52 D HA -0.019 4.629 4.640 0.014 0.000 0.212 52 D C 1.943 178.283 176.300 0.066 0.000 0.965 52 D CA 0.512 54.541 54.000 0.049 0.000 0.879 52 D CB -0.056 40.763 40.800 0.032 0.000 0.921 52 D HN 0.356 nan 8.370 nan 0.000 0.510 53 R N 0.068 120.645 120.500 0.128 0.000 2.310 53 R HA 0.093 4.441 4.340 0.014 0.000 0.202 53 R C 0.499 176.903 176.300 0.172 0.000 0.933 53 R CA -0.303 55.891 56.100 0.157 0.000 1.054 53 R CB -0.388 30.013 30.300 0.169 0.000 0.985 53 R HN 0.124 nan 8.270 nan 0.000 0.489 54 L N 1.963 123.226 121.223 0.067 0.000 2.452 54 L HA 0.159 4.507 4.340 0.014 0.000 0.267 54 L C -1.084 175.752 176.870 -0.056 0.000 1.188 54 L CA -2.002 52.768 54.840 -0.116 0.000 0.821 54 L CB 0.311 42.240 42.059 -0.215 0.000 1.102 54 L HN -0.109 nan 8.230 nan 0.000 0.470 55 P HA -0.064 nan 4.420 nan 0.000 0.216 55 P C -0.421 176.859 177.300 -0.033 0.000 1.150 55 P CA 1.323 64.400 63.100 -0.040 0.000 0.837 55 P CB 0.305 31.978 31.700 -0.045 0.000 0.786 56 A N -1.816 120.977 122.820 -0.045 0.000 2.435 56 A HA 0.593 4.921 4.320 0.014 0.000 0.296 56 A C -0.321 177.243 177.584 -0.033 0.000 1.147 56 A CA -0.613 51.405 52.037 -0.032 0.000 0.775 56 A CB 1.164 20.146 19.000 -0.031 0.000 1.340 56 A HN -0.275 nan 8.150 nan 0.000 0.427 57 K N -0.241 120.145 120.400 -0.023 0.000 2.107 57 K HA 0.757 5.085 4.320 0.014 0.000 0.251 57 K C -0.365 176.221 176.600 -0.023 0.000 1.012 57 K CA 0.022 56.297 56.287 -0.020 0.000 0.920 57 K CB 1.208 33.701 32.500 -0.012 0.000 1.033 57 K HN 1.232 nan 8.250 nan 0.000 0.478 58 A N 1.875 124.683 122.820 -0.021 0.000 2.500 58 A HA 0.418 4.746 4.320 0.014 0.000 0.291 58 A C -2.725 174.849 177.584 -0.016 0.000 1.048 58 A CA -1.308 50.716 52.037 -0.022 0.000 0.791 58 A CB 0.792 19.773 19.000 -0.031 0.000 1.309 58 A HN 0.423 nan 8.150 nan 0.000 0.397 59 P HA 0.299 nan 4.420 nan 0.000 0.265 59 P C -0.704 176.587 177.300 -0.015 0.000 1.193 59 P CA 0.038 63.129 63.100 -0.015 0.000 0.765 59 P CB 0.553 32.244 31.700 -0.015 0.000 0.823 60 L N 4.517 125.731 121.223 -0.015 0.000 2.287 60 L HA 0.391 4.739 4.340 0.014 0.000 0.287 60 L C -0.907 175.948 176.870 -0.024 0.000 1.022 60 L CA -0.343 54.489 54.840 -0.014 0.000 0.814 60 L CB 0.568 42.622 42.059 -0.008 0.000 1.217 60 L HN 0.214 nan 8.230 nan 0.000 0.420 61 L N 3.913 125.119 121.223 -0.028 0.000 2.325 61 L HA 0.519 4.867 4.340 0.014 0.000 0.278 61 L C 0.136 176.969 176.870 -0.060 0.000 1.023 61 L CA -0.738 54.073 54.840 -0.048 0.000 0.811 61 L CB 1.755 43.786 42.059 -0.046 0.000 1.249 61 L HN 0.602 nan 8.230 nan 0.000 0.431 62 E N 2.606 122.740 120.200 -0.109 0.000 2.360 62 E HA 0.301 4.659 4.350 0.014 0.000 0.269 62 E C -1.320 175.173 176.600 -0.178 0.000 1.022 62 E CA -0.424 55.891 56.400 -0.142 0.000 0.887 62 E CB 0.980 30.544 29.700 -0.227 0.000 0.990 62 E HN 0.359 nan 8.360 nan 0.000 0.426 63 L N 5.300 126.521 121.223 -0.004 0.000 2.620 63 L HA 0.275 4.623 4.340 0.014 0.000 0.261 63 L C -1.708 175.344 176.870 0.304 0.000 0.978 63 L CA -0.517 54.393 54.840 0.117 0.000 0.897 63 L CB 1.646 43.741 42.059 0.059 0.000 1.207 63 L HN 0.472 nan 8.230 nan 0.000 0.425 64 D N 3.198 123.932 120.400 0.557 0.000 2.313 64 D HA 0.124 4.772 4.640 0.014 0.000 0.239 64 D C 0.860 177.230 176.300 0.117 0.000 1.142 64 D CA 0.015 54.228 54.000 0.355 0.000 0.847 64 D CB 1.914 42.919 40.800 0.343 0.000 1.082 64 D HN 0.323 nan 8.370 nan 0.000 0.480 65 V N 4.079 123.969 119.914 -0.039 0.000 2.759 65 V HA -0.147 3.981 4.120 0.014 0.000 0.256 65 V C 1.632 177.660 176.094 -0.110 0.000 1.080 65 V CA 1.691 63.966 62.300 -0.041 0.000 1.101 65 V CB -0.267 31.525 31.823 -0.052 0.000 0.698 65 V HN 0.621 nan 8.190 nan 0.000 0.477 66 Q N -0.146 119.510 119.800 -0.241 0.000 2.403 66 Q HA 0.074 4.423 4.340 0.014 0.000 0.203 66 Q C 0.511 176.452 176.000 -0.098 0.000 0.932 66 Q CA 0.002 55.618 55.803 -0.313 0.000 0.945 66 Q CB -0.025 28.476 28.738 -0.396 0.000 1.045 66 Q HN 0.665 nan 8.270 nan 0.000 0.511 67 N N 1.038 119.685 118.700 -0.088 0.000 2.457 67 N HA 0.001 4.749 4.740 0.014 0.000 0.250 67 N C 0.599 176.086 175.510 -0.038 0.000 0.982 67 N CA -0.075 52.886 53.050 -0.148 0.000 0.941 67 N CB 0.864 39.050 38.487 -0.502 0.000 1.120 67 N HN 0.067 nan 8.380 nan 0.000 0.505 68 E N 2.444 122.644 120.200 -0.000 0.000 2.085 68 E HA -0.270 4.088 4.350 0.014 0.000 0.194 68 E C 1.108 177.741 176.600 0.055 0.000 0.994 68 E CA 1.162 57.591 56.400 0.047 0.000 0.801 68 E CB 0.218 29.944 29.700 0.044 0.000 0.743 68 E HN 0.720 nan 8.360 nan 0.000 0.453 69 E N -0.357 119.865 120.200 0.037 0.000 2.107 69 E HA -0.192 4.167 4.350 0.014 0.000 0.191 69 E C 1.883 178.583 176.600 0.167 0.000 0.982 69 E CA 0.778 57.227 56.400 0.082 0.000 0.809 69 E CB -0.109 29.635 29.700 0.073 0.000 0.756 69 E HN 0.526 nan 8.360 nan 0.000 0.459 70 H N 0.184 119.272 119.070 0.030 0.000 2.353 70 H HA -0.169 4.394 4.556 0.012 0.000 0.298 70 H C 2.374 177.718 175.328 0.027 0.000 1.103 70 H CA 1.268 57.334 56.048 0.029 0.000 1.293 70 H CB 0.085 29.869 29.762 0.037 0.000 1.372 70 H HN 0.195 nan 8.280 nan 0.000 0.501 71 L N 0.002 121.326 121.223 0.167 0.000 2.109 71 L HA -0.097 4.251 4.340 0.014 0.000 0.207 71 L C 2.832 179.743 176.870 0.068 0.000 1.086 71 L CA 0.698 55.598 54.840 0.100 0.000 0.760 71 L CB -0.246 41.871 42.059 0.097 0.000 0.910 71 L HN 0.272 nan 8.230 nan 0.000 0.437 72 A N -0.499 122.363 122.820 0.070 0.000 2.066 72 A HA -0.125 4.203 4.320 0.014 0.000 0.218 72 A C 2.360 179.969 177.584 0.041 0.000 1.157 72 A CA 1.559 53.626 52.037 0.050 0.000 0.670 72 A CB -0.361 18.669 19.000 0.049 0.000 0.804 72 A HN 0.497 nan 8.150 nan 0.000 0.453 73 S N -1.200 114.529 115.700 0.047 0.000 2.511 73 S HA 0.192 4.670 4.470 0.014 0.000 0.214 73 S C 1.703 176.312 174.600 0.014 0.000 0.997 73 S CA 0.275 58.493 58.200 0.030 0.000 0.908 73 S CB -0.368 62.851 63.200 0.032 0.000 0.803 73 S HN 0.404 nan 8.310 nan 0.000 0.504 74 L N 1.449 122.682 121.223 0.018 0.000 1.990 74 L HA -0.146 4.203 4.340 0.014 0.000 0.213 74 L C 2.967 179.834 176.870 -0.006 0.000 1.072 74 L CA 1.945 56.787 54.840 0.003 0.000 0.755 74 L CB -0.944 41.121 42.059 0.011 0.000 0.889 74 L HN 0.508 nan 8.230 nan 0.000 0.432 75 A N -0.326 122.491 122.820 -0.005 0.000 1.908 75 A HA -0.182 4.147 4.320 0.014 0.000 0.218 75 A C 2.275 179.855 177.584 -0.006 0.000 1.181 75 A CA 1.796 53.827 52.037 -0.010 0.000 0.627 75 A CB -1.308 17.686 19.000 -0.010 0.000 0.818 75 A HN 0.555 nan 8.150 nan 0.000 0.445 76 G N -0.700 108.099 108.800 -0.001 0.000 2.421 76 G HA2 -0.221 3.747 3.960 0.014 0.000 0.216 76 G HA3 -0.221 3.747 3.960 0.014 0.000 0.216 76 G C 1.776 176.673 174.900 -0.005 0.000 1.171 76 G CA 0.872 45.972 45.100 -0.001 0.000 0.775 76 G HN 0.568 nan 8.290 nan 0.000 0.543 77 R N -0.233 120.262 120.500 -0.009 0.000 2.081 77 R HA -0.011 4.337 4.340 0.014 0.000 0.235 77 R C 2.677 178.967 176.300 -0.016 0.000 1.131 77 R CA 1.088 57.179 56.100 -0.016 0.000 0.960 77 R CB -0.589 29.696 30.300 -0.025 0.000 0.856 77 R HN 0.293 nan 8.270 nan 0.000 0.436 78 V N 1.070 120.975 119.914 -0.015 0.000 2.287 78 V HA -0.283 3.846 4.120 0.014 0.000 0.248 78 V C 2.704 178.791 176.094 -0.012 0.000 1.053 78 V CA 2.415 64.706 62.300 -0.015 0.000 1.027 78 V CB -0.878 30.935 31.823 -0.016 0.000 0.646 78 V HN 0.584 nan 8.190 nan 0.000 0.447 79 T N -2.054 112.494 114.554 -0.009 0.000 2.821 79 T HA -0.201 4.157 4.350 0.014 0.000 0.267 79 T C 1.660 176.356 174.700 -0.006 0.000 1.046 79 T CA 1.581 63.677 62.100 -0.006 0.000 1.139 79 T CB -0.420 68.447 68.868 -0.003 0.000 0.871 79 T HN 0.570 nan 8.240 nan 0.000 0.454 80 E N 1.460 121.656 120.200 -0.006 0.000 2.097 80 E HA -0.105 4.253 4.350 0.014 0.000 0.196 80 E C 2.592 179.187 176.600 -0.008 0.000 1.000 80 E CA 1.243 57.639 56.400 -0.007 0.000 0.804 80 E CB -0.390 29.305 29.700 -0.008 0.000 0.740 80 E HN 0.728 nan 8.360 nan 0.000 0.454 81 A N 1.312 124.126 122.820 -0.010 0.000 1.898 81 A HA -0.136 4.192 4.320 0.014 0.000 0.216 81 A C 2.223 179.801 177.584 -0.009 0.000 1.181 81 A CA 1.404 53.434 52.037 -0.011 0.000 0.620 81 A CB -0.607 18.385 19.000 -0.014 0.000 0.819 81 A HN 0.403 nan 8.150 nan 0.000 0.442 82 I N -4.442 116.123 120.570 -0.008 0.000 3.427 82 I HA 0.487 4.665 4.170 0.014 0.000 0.288 82 I C 0.931 177.045 176.117 -0.005 0.000 1.249 82 I CA 0.439 61.734 61.300 -0.007 0.000 1.421 82 I CB -0.346 37.649 38.000 -0.007 0.000 1.086 82 I HN 0.450 nan 8.210 nan 0.000 0.448 83 G N 1.634 110.431 108.800 -0.005 0.000 2.650 83 G HA2 0.166 4.134 3.960 0.014 0.000 0.686 83 G HA3 0.166 4.134 3.960 0.014 0.000 0.686 83 G C -0.226 174.673 174.900 -0.002 0.000 1.205 83 G CA -0.595 44.503 45.100 -0.003 0.000 0.781 83 G HN 0.770 nan 8.290 nan 0.000 0.648 84 A N 0.173 122.992 122.820 -0.001 0.000 2.561 84 A HA 0.633 4.962 4.320 0.014 0.000 0.234 84 A C 2.171 179.756 177.584 0.001 0.000 1.055 84 A CA 2.441 54.479 52.037 0.001 0.000 0.756 84 A CB -0.076 18.924 19.000 0.001 0.000 0.986 84 A HN 3.004 nan 8.150 nan 0.000 0.505 85 G N 1.839 110.640 108.800 0.002 0.000 2.212 85 G HA2 -0.287 3.681 3.960 0.014 0.000 0.266 85 G HA3 -0.287 3.681 3.960 0.014 0.000 0.266 85 G C 0.116 175.018 174.900 0.003 0.000 0.978 85 G CA 0.679 45.780 45.100 0.003 0.000 0.632 85 G HN 1.017 nan 8.290 nan 0.000 0.537 86 N N 0.193 118.894 118.700 0.002 0.000 2.466 86 N HA 0.668 5.417 4.740 0.014 0.000 0.294 86 N C -0.288 175.223 175.510 0.001 0.000 1.129 86 N CA -0.573 52.477 53.050 0.001 0.000 0.931 86 N CB 1.074 39.560 38.487 -0.001 0.000 1.193 86 N HN 0.038 nan 8.380 nan 0.000 0.500 87 K N 0.932 121.332 120.400 -0.000 0.000 2.509 87 K HA 0.424 4.753 4.320 0.014 0.000 0.266 87 K C -1.062 175.535 176.600 -0.006 0.000 0.987 87 K CA -0.691 55.595 56.287 -0.002 0.000 0.868 87 K CB 2.004 34.507 32.500 0.005 0.000 1.421 87 K HN 0.333 nan 8.250 nan 0.000 0.444 88 L N 1.678 122.894 121.223 -0.012 0.000 2.397 88 L HA 0.141 4.489 4.340 0.014 0.000 0.271 88 L C 0.822 177.684 176.870 -0.013 0.000 1.148 88 L CA 0.112 54.944 54.840 -0.015 0.000 0.825 88 L CB 0.439 42.483 42.059 -0.024 0.000 1.117 88 L HN 0.583 nan 8.230 nan 0.000 0.456 89 D N 1.594 121.990 120.400 -0.008 0.000 2.407 89 D HA 0.190 4.838 4.640 0.014 0.000 0.208 89 D C 0.558 176.857 176.300 -0.003 0.000 1.083 89 D CA 0.327 54.324 54.000 -0.005 0.000 0.844 89 D CB 1.450 42.250 40.800 -0.001 0.000 0.967 89 D HN 0.677 nan 8.370 nan 0.000 0.506 90 G N 0.121 108.919 108.800 -0.004 0.000 2.732 90 G HA2 0.475 4.443 3.960 0.014 0.000 0.296 90 G HA3 0.475 4.443 3.960 0.014 0.000 0.296 90 G C -1.616 173.286 174.900 0.002 0.000 1.448 90 G CA -0.344 44.759 45.100 0.004 0.000 0.911 90 G HN -0.069 nan 8.290 nan 0.000 0.528 91 V N 0.821 120.741 119.914 0.011 0.000 2.623 91 V HA 0.564 4.692 4.120 0.014 0.000 0.304 91 V C -0.531 175.600 176.094 0.062 0.000 1.054 91 V CA -0.716 61.593 62.300 0.016 0.000 0.882 91 V CB 1.884 33.692 31.823 -0.024 0.000 1.002 91 V HN 0.682 nan 8.190 nan 0.000 0.424 92 V N 4.281 124.240 119.914 0.076 0.000 2.384 92 V HA 0.410 4.538 4.120 0.014 0.000 0.287 92 V C -0.272 175.918 176.094 0.160 0.000 1.020 92 V CA -0.595 61.778 62.300 0.122 0.000 0.850 92 V CB 1.465 33.341 31.823 0.088 0.000 0.987 92 V HN 0.887 nan 8.190 nan 0.000 0.436 93 H N 3.960 123.119 119.070 0.148 0.000 2.597 93 H HA 0.407 4.971 4.556 0.013 0.000 0.303 93 H C -0.297 175.115 175.328 0.141 0.000 1.057 93 H CA 0.031 56.182 56.048 0.172 0.000 1.261 93 H CB 1.597 31.569 29.762 0.350 0.000 1.397 93 H HN 0.602 nan 8.280 nan 0.000 0.461 94 S N 6.884 122.553 115.700 -0.051 0.000 2.474 94 S HA 0.252 4.730 4.470 0.014 0.000 0.224 94 S C -0.273 174.284 174.600 -0.071 0.000 1.209 94 S CA -0.682 57.529 58.200 0.017 0.000 1.212 94 S CB -0.876 62.358 63.200 0.057 0.000 1.137 94 S HN 0.676 nan 8.310 nan 0.000 0.446 95 I N -1.018 119.412 120.570 -0.233 0.000 2.740 95 I HA 1.030 5.208 4.170 0.014 0.000 0.303 95 I C -0.301 175.825 176.117 0.016 0.000 1.044 95 I CA -0.648 60.553 61.300 -0.164 0.000 1.064 95 I CB 2.063 39.888 38.000 -0.291 0.000 1.249 95 I HN 0.259 nan 8.210 nan 0.000 0.433 96 G N 4.520 113.355 108.800 0.058 0.000 2.716 96 G HA2 0.562 4.531 3.960 0.014 0.000 0.299 96 G HA3 0.562 4.531 3.960 0.014 0.000 0.299 96 G C -2.244 172.765 174.900 0.181 0.000 1.450 96 G CA -0.510 44.664 45.100 0.124 0.000 0.968 96 G HN 0.802 nan 8.290 nan 0.000 0.566 97 F N 2.032 121.973 119.950 -0.015 0.000 2.639 97 F HA 0.806 5.341 4.527 0.014 0.000 0.320 97 F C -1.433 174.353 175.800 -0.023 0.000 1.128 97 F CA -1.126 56.856 58.000 -0.029 0.000 1.037 97 F CB 2.455 41.411 39.000 -0.073 0.000 1.288 97 F HN 0.618 nan 8.300 nan 0.000 0.463 98 M N 8.283 127.370 119.600 -0.856 0.000 2.267 98 M HA 0.607 5.095 4.480 0.014 0.000 0.289 98 M C -2.812 172.878 176.300 -1.017 0.000 1.043 98 M CA -2.277 52.591 55.300 -0.721 0.000 0.928 98 M CB 1.985 34.393 32.600 -0.321 0.000 1.613 98 M HN 0.267 nan 8.290 nan 0.000 0.450 99 P HA -0.002 nan 4.420 nan 0.000 0.266 99 P C 0.116 177.263 177.300 -0.255 0.000 1.193 99 P CA 0.087 62.932 63.100 -0.425 0.000 0.770 99 P CB 0.488 32.091 31.700 -0.162 0.000 0.836 100 Q N 1.336 121.052 119.800 -0.141 0.000 2.197 100 Q HA -0.223 4.125 4.340 0.014 0.000 0.207 100 Q C 1.619 177.596 176.000 -0.039 0.000 0.984 100 Q CA 2.049 57.811 55.803 -0.068 0.000 0.869 100 Q CB -0.379 28.348 28.738 -0.018 0.000 0.906 100 Q HN 0.442 nan 8.270 nan 0.000 0.426 101 T N -0.846 113.679 114.554 -0.048 0.000 2.778 101 T HA -0.142 4.216 4.350 0.014 0.000 0.269 101 T C 1.144 175.837 174.700 -0.012 0.000 1.050 101 T CA 1.388 63.467 62.100 -0.035 0.000 1.137 101 T CB -0.293 68.536 68.868 -0.066 0.000 0.860 101 T HN 0.518 nan 8.240 nan 0.000 0.468 102 G N -0.048 108.733 108.800 -0.031 0.000 3.371 102 G HA2 0.506 4.475 3.960 0.014 0.000 0.248 102 G HA3 0.506 4.475 3.960 0.014 0.000 0.248 102 G C 0.038 175.039 174.900 0.169 0.000 1.161 102 G CA -0.278 44.891 45.100 0.115 0.000 0.796 102 G HN 0.378 nan 8.290 nan 0.000 0.539 103 M N -1.714 117.938 119.600 0.087 0.000 2.683 103 M HA 0.498 4.987 4.480 0.014 0.000 0.274 103 M C 1.055 177.398 176.300 0.071 0.000 1.272 103 M CA -0.067 55.273 55.300 0.067 0.000 0.833 103 M CB 1.924 34.526 32.600 0.004 0.000 1.708 103 M HN 0.299 nan 8.290 nan 0.000 0.463 104 G N 1.067 109.913 108.800 0.075 0.000 2.660 104 G HA2 -0.346 3.622 3.960 0.014 0.000 0.321 104 G HA3 -0.346 3.622 3.960 0.014 0.000 0.321 104 G C 0.524 175.460 174.900 0.060 0.000 1.246 104 G CA 1.161 46.299 45.100 0.063 0.000 1.000 104 G HN 0.731 nan 8.290 nan 0.000 0.550 105 I N 2.403 123.002 120.570 0.048 0.000 2.546 105 I HA 0.072 4.250 4.170 0.014 0.000 0.255 105 I C 1.416 177.564 176.117 0.052 0.000 1.163 105 I CA 0.716 62.043 61.300 0.044 0.000 1.457 105 I CB -0.211 37.810 38.000 0.034 0.000 1.092 105 I HN 0.526 nan 8.210 nan 0.000 0.434 106 N N 1.991 120.727 118.700 0.059 0.000 2.454 106 N HA 0.022 4.770 4.740 0.014 0.000 0.260 106 N C -2.325 173.243 175.510 0.097 0.000 1.218 106 N CA -1.129 51.962 53.050 0.069 0.000 0.904 106 N CB 0.647 39.171 38.487 0.062 0.000 1.065 106 N HN -0.060 nan 8.380 nan 0.000 0.462 107 P HA -0.054 nan 4.420 nan 0.000 0.262 107 P C 0.418 177.828 177.300 0.182 0.000 1.182 107 P CA 0.012 63.179 63.100 0.112 0.000 0.761 107 P CB 0.206 31.973 31.700 0.112 0.000 0.795 108 F N 3.498 123.444 119.950 -0.007 0.000 2.154 108 F HA -0.227 4.308 4.527 0.014 0.000 0.301 108 F C 1.544 177.571 175.800 0.378 0.000 1.087 108 F CA 1.695 59.735 58.000 0.067 0.000 1.274 108 F CB -0.307 38.530 39.000 -0.272 0.000 1.009 108 F HN 0.190 nan 8.300 nan 0.000 0.485 109 F N 0.376 120.490 119.950 0.274 0.000 2.502 109 F HA -0.058 4.476 4.527 0.013 0.000 0.298 109 F C 1.943 177.796 175.800 0.090 0.000 1.111 109 F CA 0.799 58.906 58.000 0.178 0.000 1.445 109 F CB -0.992 38.113 39.000 0.176 0.000 1.081 109 F HN -0.012 nan 8.300 nan 0.000 0.558 110 D N -0.130 120.421 120.400 0.252 0.000 2.339 110 D HA 0.140 4.788 4.640 0.014 0.000 0.217 110 D C 0.878 177.199 176.300 0.036 0.000 1.050 110 D CA 0.212 54.290 54.000 0.129 0.000 0.856 110 D CB -0.128 40.739 40.800 0.111 0.000 0.922 110 D HN 0.029 nan 8.370 nan 0.000 0.518 111 A N 2.689 125.503 122.820 -0.010 0.000 2.395 111 A HA 0.355 4.683 4.320 0.014 0.000 0.286 111 A C -2.030 175.391 177.584 -0.271 0.000 1.193 111 A CA -0.995 50.925 52.037 -0.196 0.000 0.852 111 A CB 0.029 18.777 19.000 -0.420 0.000 1.118 111 A HN -0.056 nan 8.150 nan 0.000 0.524 112 P HA -0.021 nan 4.420 nan 0.000 0.272 112 P C 0.222 177.394 177.300 -0.213 0.000 1.230 112 P CA -0.067 62.945 63.100 -0.148 0.000 0.788 112 P CB 0.496 32.141 31.700 -0.091 0.000 0.949 113 Y N 2.041 122.188 120.300 -0.254 0.000 2.352 113 Y HA -0.106 4.451 4.550 0.012 0.000 0.292 113 Y C 2.457 178.230 175.900 -0.212 0.000 1.136 113 Y CA 1.833 59.764 58.100 -0.280 0.000 1.227 113 Y CB -0.979 37.359 38.460 -0.203 0.000 0.991 113 Y HN 0.453 nan 8.280 nan 0.000 0.545 114 A N 0.147 122.830 122.820 -0.228 0.000 1.917 114 A HA -0.235 4.093 4.320 0.014 0.000 0.219 114 A C 1.941 179.362 177.584 -0.271 0.000 1.182 114 A CA 2.237 54.135 52.037 -0.233 0.000 0.633 114 A CB -0.797 18.141 19.000 -0.105 0.000 0.819 114 A HN 0.496 nan 8.150 nan 0.000 0.448 115 D N -0.453 119.793 120.400 -0.258 0.000 2.091 115 D HA -0.072 4.576 4.640 0.014 0.000 0.199 115 D C 2.141 178.251 176.300 -0.317 0.000 0.980 115 D CA 1.423 55.286 54.000 -0.229 0.000 0.831 115 D CB -0.640 40.035 40.800 -0.209 0.000 0.987 115 D HN 0.190 nan 8.370 nan 0.000 0.460 116 V N 0.757 120.374 119.914 -0.495 0.000 2.282 116 V HA -0.268 3.860 4.120 0.014 0.000 0.249 116 V C 2.564 178.384 176.094 -0.457 0.000 1.057 116 V CA 2.094 64.064 62.300 -0.548 0.000 1.032 116 V CB -0.786 30.539 31.823 -0.829 0.000 0.645 116 V HN 0.199 nan 8.190 nan 0.000 0.447 117 S N -0.690 114.567 115.700 -0.737 0.000 2.368 117 S HA -0.275 4.203 4.470 0.014 0.000 0.225 117 S C 2.152 176.621 174.600 -0.217 0.000 1.030 117 S CA 2.147 59.990 58.200 -0.595 0.000 0.999 117 S CB -0.319 62.368 63.200 -0.855 0.000 0.844 117 S HN 0.653 nan 8.310 nan 0.000 0.459 118 K N 0.218 120.524 120.400 -0.157 0.000 2.057 118 K HA -0.067 4.261 4.320 0.014 0.000 0.207 118 K C 2.162 178.812 176.600 0.084 0.000 1.049 118 K CA 1.508 57.803 56.287 0.013 0.000 0.931 118 K CB -0.937 31.589 32.500 0.044 0.000 0.714 118 K HN 0.428 nan 8.250 nan 0.000 0.440 119 G N 1.492 110.306 108.800 0.023 0.000 2.440 119 G HA2 -0.220 3.748 3.960 0.014 0.000 0.218 119 G HA3 -0.220 3.748 3.960 0.014 0.000 0.218 119 G C 1.516 176.457 174.900 0.069 0.000 1.154 119 G CA 1.007 46.125 45.100 0.031 0.000 0.767 119 G HN 0.310 nan 8.290 nan 0.000 0.552 120 I N -0.419 120.181 120.570 0.049 0.000 2.439 120 I HA -0.091 4.087 4.170 0.014 0.000 0.251 120 I C 2.524 178.752 176.117 0.186 0.000 1.139 120 I CA 0.780 62.141 61.300 0.103 0.000 1.438 120 I CB -0.290 37.758 38.000 0.080 0.000 1.085 120 I HN 0.128 nan 8.210 nan 0.000 0.427 121 H N 1.732 120.823 119.070 0.035 0.000 2.267 121 H HA -0.134 4.429 4.556 0.012 0.000 0.297 121 H C 2.184 177.593 175.328 0.136 0.000 1.080 121 H CA 1.972 58.057 56.048 0.061 0.000 1.278 121 H CB -0.262 29.480 29.762 -0.033 0.000 1.365 121 H HN 0.226 nan 8.280 nan 0.000 0.489 122 I N -0.374 120.298 120.570 0.171 0.000 2.252 122 I HA -0.200 3.978 4.170 0.014 0.000 0.245 122 I C 2.342 178.570 176.117 0.185 0.000 1.102 122 I CA 1.412 62.760 61.300 0.080 0.000 1.385 122 I CB -0.121 37.886 38.000 0.011 0.000 1.064 122 I HN 0.138 nan 8.210 nan 0.000 0.414 123 S N -0.172 115.644 115.700 0.194 0.000 2.458 123 S HA 0.205 4.683 4.470 0.014 0.000 0.223 123 S C 1.679 176.403 174.600 0.207 0.000 1.019 123 S CA 0.800 59.122 58.200 0.204 0.000 0.937 123 S CB 0.412 63.695 63.200 0.138 0.000 0.788 123 S HN 0.513 nan 8.310 nan 0.000 0.511 124 A N -0.248 122.692 122.820 0.200 0.000 1.971 124 A HA 0.346 4.674 4.320 0.014 0.000 0.200 124 A C 1.615 179.313 177.584 0.190 0.000 1.658 124 A CA -0.038 52.091 52.037 0.154 0.000 0.962 124 A CB -0.942 18.139 19.000 0.136 0.000 1.053 124 A HN 0.361 nan 8.150 nan 0.000 0.533 125 Y N 2.432 122.811 120.300 0.131 0.000 2.224 125 Y HA -0.228 4.327 4.550 0.008 0.000 0.289 125 Y C 2.745 178.738 175.900 0.156 0.000 1.146 125 Y CA 2.288 60.460 58.100 0.120 0.000 1.182 125 Y CB -0.086 38.427 38.460 0.088 0.000 0.983 125 Y HN 0.409 nan 8.280 nan 0.000 0.524 126 S N -1.007 114.882 115.700 0.315 0.000 2.419 126 S HA -0.308 4.171 4.470 0.014 0.000 0.235 126 S C 1.912 176.592 174.600 0.134 0.000 1.019 126 S CA 1.258 59.616 58.200 0.263 0.000 0.982 126 S CB -1.297 62.114 63.200 0.351 0.000 0.789 126 S HN 0.656 nan 8.310 nan 0.000 0.490 127 Y N 2.482 122.680 120.300 -0.169 0.000 2.181 127 Y HA 0.039 4.598 4.550 0.015 0.000 0.288 127 Y C 2.658 178.433 175.900 -0.208 0.000 1.146 127 Y CA 0.856 58.722 58.100 -0.389 0.000 1.164 127 Y CB -0.937 37.214 38.460 -0.514 0.000 0.982 127 Y HN 0.360 nan 8.280 nan 0.000 0.515 128 A N -0.591 122.113 122.820 -0.194 0.000 1.877 128 A HA -0.184 4.144 4.320 0.014 0.000 0.216 128 A C 2.386 179.790 177.584 -0.301 0.000 1.186 128 A CA 2.144 54.011 52.037 -0.283 0.000 0.620 128 A CB -1.177 17.608 19.000 -0.358 0.000 0.822 128 A HN 0.537 nan 8.150 nan 0.000 0.443 129 S N -0.202 115.311 115.700 -0.312 0.000 2.383 129 S HA -0.124 4.354 4.470 0.014 0.000 0.227 129 S C 1.996 176.542 174.600 -0.090 0.000 1.026 129 S CA 1.564 59.669 58.200 -0.157 0.000 0.981 129 S CB -0.512 62.679 63.200 -0.014 0.000 0.818 129 S HN 0.507 nan 8.310 nan 0.000 0.472 130 M N 1.635 121.183 119.600 -0.087 0.000 2.099 130 M HA -0.032 4.457 4.480 0.014 0.000 0.262 130 M C 2.754 178.962 176.300 -0.154 0.000 1.067 130 M CA 1.555 56.810 55.300 -0.075 0.000 1.124 130 M CB -0.750 31.846 32.600 -0.006 0.000 1.353 130 M HN 0.512 nan 8.290 nan 0.000 0.410 131 A N 0.347 123.010 122.820 -0.261 0.000 1.940 131 A HA -0.221 4.107 4.320 0.014 0.000 0.219 131 A C 2.163 179.625 177.584 -0.204 0.000 1.176 131 A CA 1.947 53.821 52.037 -0.271 0.000 0.631 131 A CB -0.711 18.085 19.000 -0.340 0.000 0.814 131 A HN 0.440 nan 8.150 nan 0.000 0.446 132 K N -0.288 120.017 120.400 -0.158 0.000 1.991 132 K HA -0.143 4.185 4.320 0.014 0.000 0.212 132 K C 2.255 178.804 176.600 -0.085 0.000 1.049 132 K CA 1.390 57.615 56.287 -0.104 0.000 0.932 132 K CB -0.464 31.992 32.500 -0.073 0.000 0.717 132 K HN 0.336 nan 8.250 nan 0.000 0.441 133 A N 1.308 124.088 122.820 -0.066 0.000 1.915 133 A HA -0.209 4.119 4.320 0.014 0.000 0.220 133 A C 2.155 179.696 177.584 -0.072 0.000 1.198 133 A CA 2.035 54.044 52.037 -0.047 0.000 0.647 133 A CB -0.638 18.347 19.000 -0.025 0.000 0.825 133 A HN 0.403 nan 8.150 nan 0.000 0.456 134 L N -1.614 119.542 121.223 -0.111 0.000 2.408 134 L HA 0.143 4.491 4.340 0.014 0.000 0.215 134 L C 2.298 179.055 176.870 -0.188 0.000 1.081 134 L CA 0.034 54.801 54.840 -0.121 0.000 0.840 134 L CB -0.276 41.722 42.059 -0.102 0.000 1.002 134 L HN 0.285 nan 8.230 nan 0.000 0.468 135 L N 0.665 121.705 121.223 -0.305 0.000 2.081 135 L HA -0.175 4.173 4.340 0.014 0.000 0.212 135 L C -0.355 176.169 176.870 -0.576 0.000 1.080 135 L CA 1.527 56.022 54.840 -0.575 0.000 0.754 135 L CB -1.424 40.088 42.059 -0.911 0.000 0.893 135 L HN 0.236 nan 8.230 nan 0.000 0.433 136 P HA -0.131 nan 4.420 nan 0.000 0.225 136 P C 1.016 178.328 177.300 0.020 0.000 1.148 136 P CA 1.253 64.361 63.100 0.013 0.000 0.779 136 P CB -0.065 31.660 31.700 0.041 0.000 0.780 137 I N -7.017 113.528 120.570 -0.042 0.000 3.762 137 I HA 0.346 4.524 4.170 0.014 0.000 0.333 137 I C 0.178 176.278 176.117 -0.029 0.000 1.566 137 I CA -0.259 61.030 61.300 -0.018 0.000 1.129 137 I CB -0.277 37.712 38.000 -0.017 0.000 1.218 137 I HN -0.277 nan 8.210 nan 0.000 0.456 138 M N 1.281 120.852 119.600 -0.049 0.000 2.423 138 M HA 0.409 4.897 4.480 0.014 0.000 0.335 138 M C -0.316 175.993 176.300 0.016 0.000 1.177 138 M CA -0.464 54.814 55.300 -0.037 0.000 1.038 138 M CB 1.214 33.762 32.600 -0.087 0.000 1.641 138 M HN 0.108 nan 8.290 nan 0.000 0.455 139 N N 2.906 121.614 118.700 0.013 0.000 2.530 139 N HA 0.376 5.124 4.740 0.014 0.000 0.277 139 N C -2.444 173.086 175.510 0.032 0.000 1.168 139 N CA -1.164 51.900 53.050 0.025 0.000 0.979 139 N CB 0.368 38.861 38.487 0.010 0.000 1.141 139 N HN 0.323 nan 8.380 nan 0.000 0.459 140 P HA 0.096 nan 4.420 nan 0.000 0.268 140 P C 0.663 177.969 177.300 0.010 0.000 1.204 140 P CA 0.292 63.412 63.100 0.035 0.000 0.768 140 P CB 0.555 32.271 31.700 0.026 0.000 0.842 141 G N 1.474 110.278 108.800 0.007 0.000 2.195 141 G HA2 -0.167 3.802 3.960 0.014 0.000 0.246 141 G HA3 -0.167 3.802 3.960 0.014 0.000 0.246 141 G C 0.576 175.471 174.900 -0.008 0.000 0.984 141 G CA -0.065 45.028 45.100 -0.012 0.000 0.633 141 G HN 0.888 nan 8.290 nan 0.000 0.525 142 G N -0.413 108.389 108.800 0.002 0.000 2.683 142 G HA2 0.530 4.498 3.960 0.014 0.000 0.260 142 G HA3 0.530 4.498 3.960 0.014 0.000 0.260 142 G C 0.093 174.996 174.900 0.004 0.000 1.238 142 G CA 1.003 46.103 45.100 -0.000 0.000 0.934 142 G HN 1.411 nan 8.290 nan 0.000 0.534 143 S N -1.088 114.616 115.700 0.006 0.000 2.614 143 S HA 0.532 5.010 4.470 0.014 0.000 0.275 143 S C -0.761 173.852 174.600 0.023 0.000 1.161 143 S CA -0.745 57.468 58.200 0.021 0.000 0.969 143 S CB 0.642 63.861 63.200 0.032 0.000 1.059 143 S HN 0.468 nan 8.310 nan 0.000 0.482 144 I N 4.232 124.823 120.570 0.034 0.000 2.404 144 I HA 0.605 4.783 4.170 0.014 0.000 0.293 144 I C -0.843 175.366 176.117 0.152 0.000 0.992 144 I CA -0.989 60.340 61.300 0.049 0.000 1.149 144 I CB 1.970 39.941 38.000 -0.049 0.000 1.315 144 I HN 0.304 nan 8.210 nan 0.000 0.446 145 V N 4.388 124.419 119.914 0.195 0.000 2.638 145 V HA 0.746 4.874 4.120 0.014 0.000 0.306 145 V C 0.283 176.553 176.094 0.293 0.000 1.052 145 V CA -0.493 61.929 62.300 0.203 0.000 0.885 145 V CB 1.691 33.586 31.823 0.121 0.000 0.999 145 V HN 0.921 nan 8.190 nan 0.000 0.424 146 G N 3.650 112.559 108.800 0.182 0.000 2.511 146 G HA2 0.720 4.688 3.960 0.014 0.000 0.318 146 G HA3 0.720 4.688 3.960 0.014 0.000 0.318 146 G C -0.929 173.979 174.900 0.013 0.000 1.210 146 G CA -0.893 44.263 45.100 0.093 0.000 0.969 146 G HN 0.383 nan 8.290 nan 0.000 0.484 147 M N 1.588 121.237 119.600 0.081 0.000 2.180 147 M HA 0.397 4.886 4.480 0.014 0.000 0.350 147 M C -0.946 175.380 176.300 0.043 0.000 1.125 147 M CA -1.129 54.210 55.300 0.064 0.000 1.031 147 M CB 1.145 33.809 32.600 0.107 0.000 1.623 147 M HN 0.516 nan 8.290 nan 0.000 0.451 148 D N 1.739 122.147 120.400 0.013 0.000 2.340 148 D HA 0.627 5.275 4.640 0.014 0.000 0.243 148 D C -1.866 174.519 176.300 0.142 0.000 0.988 148 D CA -0.257 53.759 54.000 0.027 0.000 0.959 148 D CB 1.746 42.486 40.800 -0.099 0.000 1.226 148 D HN 0.379 nan 8.370 nan 0.000 0.509 149 F N 1.516 121.472 119.950 0.010 0.000 2.617 149 F HA 0.204 4.739 4.527 0.013 0.000 0.325 149 F C -0.760 175.075 175.800 0.058 0.000 1.179 149 F CA -1.045 56.945 58.000 -0.017 0.000 0.965 149 F CB 1.279 40.229 39.000 -0.083 0.000 1.232 149 F HN 0.130 nan 8.300 nan 0.000 0.461 150 D N 8.071 128.246 120.400 -0.375 0.000 2.536 150 D HA 0.025 4.673 4.640 0.014 0.000 0.260 150 D C -1.906 174.360 176.300 -0.056 0.000 1.270 150 D CA -0.694 53.215 54.000 -0.151 0.000 0.934 150 D CB 0.915 41.650 40.800 -0.108 0.000 1.129 150 D HN 0.294 nan 8.370 nan 0.000 0.533 151 P HA 0.067 nan 4.420 nan 0.000 0.269 151 P C 0.625 177.967 177.300 0.070 0.000 1.478 151 P CA -0.108 63.068 63.100 0.127 0.000 1.045 151 P CB 0.130 31.926 31.700 0.160 0.000 1.512 152 S N -0.535 115.192 115.700 0.044 0.000 2.453 152 S HA 0.026 4.504 4.470 0.014 0.000 0.231 152 S C 1.001 175.606 174.600 0.009 0.000 1.005 152 S CA 0.163 58.381 58.200 0.030 0.000 0.949 152 S CB -0.411 62.808 63.200 0.032 0.000 0.774 152 S HN 0.122 nan 8.310 nan 0.000 0.510 153 R N 0.531 121.033 120.500 0.004 0.000 2.740 153 R HA 0.738 5.086 4.340 0.014 0.000 0.282 153 R C -0.483 175.819 176.300 0.003 0.000 0.969 153 R CA -0.357 55.736 56.100 -0.012 0.000 0.918 153 R CB 1.773 32.055 30.300 -0.031 0.000 1.175 153 R HN 0.268 nan 8.270 nan 0.000 0.464 154 A N 3.528 126.330 122.820 -0.029 0.000 2.366 154 A HA 0.583 4.911 4.320 0.014 0.000 0.249 154 A C 0.048 177.626 177.584 -0.010 0.000 1.084 154 A CA -0.174 51.837 52.037 -0.043 0.000 0.794 154 A CB 0.460 19.381 19.000 -0.132 0.000 1.034 154 A HN 0.829 nan 8.150 nan 0.000 0.491 155 M N 0.884 120.494 119.600 0.016 0.000 2.603 155 M HA 0.589 5.077 4.480 0.014 0.000 0.275 155 M C -3.092 173.241 176.300 0.054 0.000 1.226 155 M CA -1.681 53.655 55.300 0.059 0.000 0.870 155 M CB 1.949 34.635 32.600 0.144 0.000 1.716 155 M HN 0.401 nan 8.290 nan 0.000 0.482 156 P HA 0.347 nan 4.420 nan 0.000 0.272 156 P C 0.402 177.758 177.300 0.093 0.000 1.223 156 P CA 1.073 64.200 63.100 0.044 0.000 0.784 156 P CB 1.108 32.830 31.700 0.038 0.000 0.923 157 A N 1.386 124.256 122.820 0.083 0.000 2.070 157 A HA -0.365 3.963 4.320 0.014 0.000 0.231 157 A C 1.747 179.434 177.584 0.171 0.000 0.501 157 A CA 1.768 53.871 52.037 0.109 0.000 1.119 157 A CB -3.042 16.014 19.000 0.093 0.000 1.430 157 A HN 0.626 nan 8.150 nan 0.000 0.706 158 Y N 0.707 121.029 120.300 0.037 0.000 2.293 158 Y HA -0.136 4.422 4.550 0.014 0.000 0.291 158 Y C 1.639 177.584 175.900 0.075 0.000 1.137 158 Y CA 1.676 59.803 58.100 0.044 0.000 1.202 158 Y CB -0.022 38.489 38.460 0.084 0.000 0.990 158 Y HN 0.741 nan 8.280 nan 0.000 0.537 159 N N -1.241 117.515 118.700 0.093 0.000 1.156 159 N HA -0.384 4.364 4.740 0.014 0.000 0.125 159 N C 0.412 175.930 175.510 0.013 0.000 0.726 159 N CA 2.045 55.139 53.050 0.072 0.000 0.887 159 N CB -1.647 36.958 38.487 0.196 0.000 1.163 159 N HN 0.509 nan 8.380 nan 0.000 0.564 160 W N 0.177 121.539 121.300 0.103 0.000 2.525 160 W HA 0.065 4.734 4.660 0.014 0.000 0.259 160 W C 2.423 178.861 176.519 -0.134 0.000 1.253 160 W CA 0.632 57.986 57.345 0.015 0.000 1.262 160 W CB -0.234 29.169 29.460 -0.095 0.000 1.122 160 W HN 0.391 nan 8.180 nan 0.000 0.607 161 M N 0.062 119.565 119.600 -0.162 0.000 2.254 161 M HA -0.100 4.388 4.480 0.014 0.000 0.265 161 M C 1.913 177.879 176.300 -0.558 0.000 1.066 161 M CA 1.812 56.835 55.300 -0.462 0.000 1.123 161 M CB -1.038 31.082 32.600 -0.800 0.000 1.388 161 M HN -0.202 nan 8.290 nan 0.000 0.425 162 T N -0.513 113.730 114.554 -0.519 0.000 2.708 162 T HA -0.118 4.240 4.350 0.014 0.000 0.266 162 T C 1.892 176.619 174.700 0.044 0.000 1.037 162 T CA 1.772 63.853 62.100 -0.032 0.000 1.146 162 T CB -0.728 68.217 68.868 0.128 0.000 0.865 162 T HN 0.231 nan 8.240 nan 0.000 0.435 163 V N 2.002 121.940 119.914 0.039 0.000 2.287 163 V HA -0.196 3.933 4.120 0.014 0.000 0.248 163 V C 3.000 179.177 176.094 0.138 0.000 1.053 163 V CA 1.695 64.064 62.300 0.116 0.000 1.027 163 V CB -1.406 30.540 31.823 0.205 0.000 0.646 163 V HN 0.562 nan 8.190 nan 0.000 0.447 164 A N -0.277 122.618 122.820 0.125 0.000 1.917 164 A HA -0.265 4.063 4.320 0.014 0.000 0.219 164 A C 2.279 179.919 177.584 0.093 0.000 1.182 164 A CA 2.036 54.135 52.037 0.104 0.000 0.633 164 A CB -0.439 18.599 19.000 0.064 0.000 0.819 164 A HN 0.442 nan 8.150 nan 0.000 0.448 165 K N -0.059 120.398 120.400 0.094 0.000 2.103 165 K HA 0.012 4.340 4.320 0.014 0.000 0.204 165 K C 2.331 178.986 176.600 0.091 0.000 1.052 165 K CA 1.254 57.611 56.287 0.117 0.000 0.945 165 K CB -0.709 31.923 32.500 0.220 0.000 0.722 165 K HN 0.455 nan 8.250 nan 0.000 0.443 166 S N 1.413 117.172 115.700 0.098 0.000 2.359 166 S HA -0.182 4.296 4.470 0.014 0.000 0.224 166 S C 2.125 176.774 174.600 0.082 0.000 1.035 166 S CA 1.473 59.723 58.200 0.084 0.000 1.018 166 S CB -0.306 62.945 63.200 0.085 0.000 0.876 166 S HN 0.457 nan 8.310 nan 0.000 0.448 167 A N 1.343 124.220 122.820 0.095 0.000 1.917 167 A HA -0.089 4.240 4.320 0.014 0.000 0.219 167 A C 2.123 179.752 177.584 0.075 0.000 1.182 167 A CA 1.337 53.431 52.037 0.096 0.000 0.633 167 A CB -0.769 18.301 19.000 0.116 0.000 0.819 167 A HN 0.479 nan 8.150 nan 0.000 0.448 168 L N -0.586 120.667 121.223 0.050 0.000 2.056 168 L HA -0.183 4.166 4.340 0.014 0.000 0.207 168 L C 2.525 179.364 176.870 -0.052 0.000 1.078 168 L CA 1.993 56.824 54.840 -0.015 0.000 0.749 168 L CB -0.538 41.492 42.059 -0.049 0.000 0.901 168 L HN 0.539 nan 8.230 nan 0.000 0.433 169 E N -0.894 119.293 120.200 -0.021 0.000 2.118 169 E HA -0.241 4.117 4.350 0.014 0.000 0.195 169 E C 2.220 178.845 176.600 0.042 0.000 0.992 169 E CA 1.450 57.839 56.400 -0.018 0.000 0.804 169 E CB -0.054 29.648 29.700 0.004 0.000 0.741 169 E HN 0.356 nan 8.360 nan 0.000 0.458 170 S N 0.040 115.792 115.700 0.087 0.000 2.368 170 S HA -0.106 4.372 4.470 0.014 0.000 0.224 170 S C 2.102 176.853 174.600 0.250 0.000 1.029 170 S CA 0.666 58.968 58.200 0.170 0.000 0.988 170 S CB 0.016 63.309 63.200 0.155 0.000 0.838 170 S HN 0.052 nan 8.310 nan 0.000 0.462 171 V N 2.547 122.557 119.914 0.159 0.000 2.343 171 V HA -0.148 3.980 4.120 0.014 0.000 0.247 171 V C 2.361 178.595 176.094 0.233 0.000 1.051 171 V CA 2.019 64.426 62.300 0.178 0.000 1.036 171 V CB -1.063 30.828 31.823 0.114 0.000 0.654 171 V HN 0.565 nan 8.190 nan 0.000 0.451 172 N N 0.589 119.368 118.700 0.131 0.000 2.094 172 N HA -0.233 4.515 4.740 0.014 0.000 0.191 172 N C 1.942 177.537 175.510 0.142 0.000 1.023 172 N CA 1.822 54.951 53.050 0.133 0.000 0.857 172 N CB -0.245 38.195 38.487 -0.078 0.000 1.013 172 N HN 0.388 nan 8.380 nan 0.000 0.426 173 R N -1.506 119.061 120.500 0.112 0.000 2.096 173 R HA -0.040 4.308 4.340 0.014 0.000 0.235 173 R C 1.851 178.110 176.300 -0.068 0.000 1.127 173 R CA 1.447 57.550 56.100 0.005 0.000 0.968 173 R CB -0.306 29.966 30.300 -0.046 0.000 0.861 173 R HN 0.297 nan 8.270 nan 0.000 0.440 174 F N -0.549 119.429 119.950 0.046 0.000 2.187 174 F HA -0.127 4.408 4.527 0.014 0.000 0.295 174 F C 2.303 178.126 175.800 0.040 0.000 1.091 174 F CA 0.720 58.744 58.000 0.040 0.000 1.308 174 F CB -0.362 38.660 39.000 0.036 0.000 1.030 174 F HN -0.229 nan 8.300 nan 0.000 0.487 175 V N 0.227 120.278 119.914 0.228 0.000 2.324 175 V HA -0.373 3.756 4.120 0.014 0.000 0.250 175 V C 2.595 178.738 176.094 0.082 0.000 1.060 175 V CA 1.859 64.232 62.300 0.120 0.000 1.042 175 V CB -1.330 30.553 31.823 0.101 0.000 0.650 175 V HN 0.379 nan 8.190 nan 0.000 0.450 176 A N -0.081 122.789 122.820 0.084 0.000 1.948 176 A HA -0.276 4.052 4.320 0.014 0.000 0.220 176 A C 2.353 179.954 177.584 0.030 0.000 1.177 176 A CA 2.094 54.159 52.037 0.046 0.000 0.636 176 A CB -0.510 18.505 19.000 0.024 0.000 0.815 176 A HN 0.562 nan 8.150 nan 0.000 0.449 177 R N -0.541 119.967 120.500 0.014 0.000 2.073 177 R HA -0.116 4.232 4.340 0.014 0.000 0.234 177 R C 2.073 178.410 176.300 0.061 0.000 1.134 177 R CA 1.408 57.515 56.100 0.012 0.000 0.952 177 R CB -0.346 29.945 30.300 -0.016 0.000 0.850 177 R HN 0.515 nan 8.270 nan 0.000 0.433 178 E N 0.699 120.953 120.200 0.090 0.000 2.072 178 E HA -0.129 4.229 4.350 0.014 0.000 0.191 178 E C 1.989 178.699 176.600 0.184 0.000 0.985 178 E CA 1.374 57.850 56.400 0.126 0.000 0.801 178 E CB -0.223 29.540 29.700 0.103 0.000 0.750 178 E HN 0.356 nan 8.360 nan 0.000 0.452 179 A N 1.105 123.992 122.820 0.111 0.000 1.968 179 A HA 0.016 4.344 4.320 0.014 0.000 0.217 179 A C 2.449 180.131 177.584 0.164 0.000 1.169 179 A CA 1.464 53.564 52.037 0.106 0.000 0.638 179 A CB -0.865 18.143 19.000 0.013 0.000 0.812 179 A HN 0.316 nan 8.150 nan 0.000 0.446 180 G N 0.019 108.883 108.800 0.106 0.000 2.470 180 G HA2 -0.209 3.759 3.960 0.014 0.000 0.220 180 G HA3 -0.209 3.759 3.960 0.014 0.000 0.220 180 G C 1.504 176.447 174.900 0.072 0.000 1.121 180 G CA 0.964 46.109 45.100 0.075 0.000 0.766 180 G HN 0.608 nan 8.290 nan 0.000 0.553 181 K N -0.795 119.661 120.400 0.093 0.000 2.362 181 K HA -0.026 4.302 4.320 0.014 0.000 0.200 181 K C 1.075 177.591 176.600 -0.141 0.000 1.046 181 K CA 0.719 56.989 56.287 -0.029 0.000 0.952 181 K CB -0.061 32.398 32.500 -0.069 0.000 0.753 181 K HN 0.505 nan 8.250 nan 0.000 0.466 182 Y N -0.658 119.637 120.300 -0.008 0.000 2.481 182 Y HA 0.216 4.772 4.550 0.010 0.000 0.247 182 Y C 1.269 177.162 175.900 -0.011 0.000 1.151 182 Y CA -0.009 58.085 58.100 -0.010 0.000 1.238 182 Y CB 1.125 39.578 38.460 -0.012 0.000 1.179 182 Y HN 0.158 nan 8.280 nan 0.000 0.524 183 G N 0.514 109.384 108.800 0.115 0.000 2.148 183 G HA2 -0.254 3.714 3.960 0.014 0.000 0.254 183 G HA3 -0.254 3.714 3.960 0.014 0.000 0.254 183 G C -0.213 174.722 174.900 0.059 0.000 0.981 183 G CA 0.293 45.431 45.100 0.063 0.000 0.670 183 G HN 0.134 nan 8.290 nan 0.000 0.528 184 V N 0.142 120.104 119.914 0.079 0.000 2.612 184 V HA 0.711 4.840 4.120 0.014 0.000 0.301 184 V C 0.779 176.893 176.094 0.034 0.000 1.046 184 V CA -0.850 61.475 62.300 0.043 0.000 0.946 184 V CB 1.642 33.475 31.823 0.017 0.000 1.003 184 V HN 0.405 nan 8.190 nan 0.000 0.459 185 R N 1.672 122.187 120.500 0.025 0.000 2.573 185 R HA 0.708 5.056 4.340 0.014 0.000 0.272 185 R C -0.358 175.968 176.300 0.042 0.000 1.009 185 R CA -0.220 55.899 56.100 0.032 0.000 1.059 185 R CB 1.426 31.744 30.300 0.030 0.000 1.112 185 R HN 0.702 nan 8.270 nan 0.000 0.517 186 S N 0.835 116.572 115.700 0.062 0.000 2.614 186 S HA 0.587 5.066 4.470 0.014 0.000 0.288 186 S C -1.447 173.218 174.600 0.109 0.000 1.137 186 S CA -0.748 57.520 58.200 0.113 0.000 0.992 186 S CB 0.446 63.728 63.200 0.135 0.000 1.026 186 S HN 0.683 nan 8.310 nan 0.000 0.486 187 N N 2.100 120.873 118.700 0.121 0.000 2.591 187 N HA 0.625 5.373 4.740 0.014 0.000 0.263 187 N C -2.077 173.429 175.510 -0.007 0.000 1.308 187 N CA -0.728 52.347 53.050 0.041 0.000 0.837 187 N CB 1.093 39.598 38.487 0.031 0.000 1.548 187 N HN 0.345 nan 8.380 nan 0.000 0.493 188 L N 1.011 122.181 121.223 -0.088 0.000 2.334 188 L HA 0.615 4.963 4.340 0.014 0.000 0.273 188 L C -0.852 175.937 176.870 -0.136 0.000 1.013 188 L CA -0.931 53.822 54.840 -0.145 0.000 0.816 188 L CB 1.914 43.845 42.059 -0.213 0.000 1.278 188 L HN 0.347 nan 8.230 nan 0.000 0.431 189 V N 2.447 122.298 119.914 -0.106 0.000 2.334 189 V HA 0.630 4.758 4.120 0.014 0.000 0.281 189 V C 0.176 176.183 176.094 -0.146 0.000 1.016 189 V CA -0.887 61.347 62.300 -0.110 0.000 0.832 189 V CB 1.318 33.132 31.823 -0.015 0.000 0.999 189 V HN 0.848 nan 8.190 nan 0.000 0.439 190 A N 4.792 127.429 122.820 -0.306 0.000 2.343 190 A HA 0.790 5.118 4.320 0.014 0.000 0.305 190 A C 0.498 178.002 177.584 -0.133 0.000 1.308 190 A CA -0.049 51.815 52.037 -0.289 0.000 0.949 190 A CB 0.242 18.870 19.000 -0.620 0.000 1.148 190 A HN 1.137 nan 8.150 nan 0.000 0.545 191 A N 2.669 125.483 122.820 -0.010 0.000 2.304 191 A HA 0.731 5.059 4.320 0.014 0.000 0.301 191 A C 0.883 178.418 177.584 -0.080 0.000 1.132 191 A CA 0.084 52.139 52.037 0.030 0.000 0.819 191 A CB 0.404 19.483 19.000 0.133 0.000 1.094 191 A HN 1.446 nan 8.150 nan 0.000 0.492 192 G N 0.646 109.169 108.800 -0.462 0.000 2.684 192 G HA2 0.471 4.439 3.960 0.014 0.000 0.255 192 G HA3 0.471 4.439 3.960 0.014 0.000 0.255 192 G C -2.482 172.174 174.900 -0.407 0.000 1.219 192 G CA -0.996 43.430 45.100 -1.122 0.000 0.901 192 G HN 0.583 nan 8.290 nan 0.000 0.548 193 P HA 0.271 nan 4.420 nan 0.000 0.276 193 P C -0.655 176.730 177.300 0.140 0.000 1.230 193 P CA -0.005 62.958 63.100 -0.229 0.000 0.776 193 P CB 1.250 32.721 31.700 -0.382 0.000 0.888 194 I N 3.590 124.174 120.570 0.023 0.000 2.545 194 I HA 0.260 4.438 4.170 0.014 0.000 0.292 194 I C 0.826 176.922 176.117 -0.035 0.000 1.040 194 I CA -1.182 60.131 61.300 0.022 0.000 1.068 194 I CB 1.840 39.853 38.000 0.022 0.000 1.251 194 I HN 0.173 nan 8.210 nan 0.000 0.424 195 R N 3.244 123.719 120.500 -0.042 0.000 2.710 195 R HA 0.137 4.485 4.340 0.014 0.000 0.301 195 R C 0.057 176.339 176.300 -0.030 0.000 1.331 195 R CA 0.122 56.199 56.100 -0.039 0.000 0.996 195 R CB -0.880 29.395 30.300 -0.041 0.000 1.075 195 R HN 0.569 nan 8.270 nan 0.000 0.500 196 T N 0.948 115.488 114.554 -0.023 0.000 2.926 196 T HA 0.287 4.645 4.350 0.014 0.000 0.289 196 T C 1.304 176.003 174.700 -0.001 0.000 1.054 196 T CA -0.764 61.334 62.100 -0.003 0.000 1.015 196 T CB 1.123 69.996 68.868 0.008 0.000 1.167 196 T HN 0.245 nan 8.240 nan 0.000 0.526 197 L N 1.333 122.563 121.223 0.013 0.000 2.465 197 L HA 0.221 4.569 4.340 0.014 0.000 0.224 197 L C 1.510 178.395 176.870 0.025 0.000 1.145 197 L CA 0.753 55.603 54.840 0.016 0.000 0.834 197 L CB -1.396 40.676 42.059 0.021 0.000 0.944 197 L HN 0.686 nan 8.230 nan 0.000 0.451 214 Q N 0.597 120.417 119.800 0.033 0.000 2.167 214 Q HA 0.030 4.378 4.340 0.014 0.000 0.202 214 Q C 1.803 177.833 176.000 0.050 0.000 0.970 214 Q CA 1.577 57.404 55.803 0.040 0.000 0.855 214 Q CB -0.117 28.645 28.738 0.040 0.000 0.911 214 Q HN 0.694 nan 8.270 nan 0.000 0.438 215 I N 0.993 121.589 120.570 0.043 0.000 2.145 215 I HA -0.376 3.803 4.170 0.014 0.000 0.244 215 I C 2.401 178.543 176.117 0.043 0.000 1.075 215 I CA 1.823 63.145 61.300 0.035 0.000 1.332 215 I CB -0.865 37.146 38.000 0.017 0.000 1.033 215 I HN 0.440 nan 8.210 nan 0.000 0.410 216 Q N 0.512 120.338 119.800 0.043 0.000 2.046 216 Q HA -0.182 4.166 4.340 0.014 0.000 0.200 216 Q C 2.487 178.530 176.000 0.073 0.000 0.975 216 Q CA 1.147 56.981 55.803 0.051 0.000 0.836 216 Q CB -0.003 28.759 28.738 0.040 0.000 0.896 216 Q HN 0.461 nan 8.270 nan 0.000 0.428 217 L N 0.518 121.781 121.223 0.066 0.000 2.042 217 L HA -0.225 4.123 4.340 0.014 0.000 0.210 217 L C 2.333 179.265 176.870 0.104 0.000 1.076 217 L CA 1.069 55.952 54.840 0.071 0.000 0.749 217 L CB -0.221 41.870 42.059 0.052 0.000 0.893 217 L HN 0.374 nan 8.230 nan 0.000 0.432 218 L N -0.534 120.762 121.223 0.122 0.000 1.976 218 L HA -0.269 4.079 4.340 0.014 0.000 0.209 218 L C 2.494 179.552 176.870 0.314 0.000 1.071 218 L CA 1.775 56.731 54.840 0.193 0.000 0.746 218 L CB -0.252 41.915 42.059 0.180 0.000 0.890 218 L HN 0.312 nan 8.230 nan 0.000 0.432 219 E N -0.402 119.937 120.200 0.232 0.000 2.110 219 E HA -0.259 4.099 4.350 0.014 0.000 0.193 219 E C 1.936 178.724 176.600 0.314 0.000 0.988 219 E CA 1.359 57.900 56.400 0.235 0.000 0.804 219 E CB -0.042 29.704 29.700 0.078 0.000 0.745 219 E HN 0.579 nan 8.360 nan 0.000 0.458 220 E N 0.008 120.342 120.200 0.223 0.000 2.347 220 E HA -0.081 4.277 4.350 0.014 0.000 0.196 220 E C 2.078 178.797 176.600 0.199 0.000 1.008 220 E CA 0.452 56.971 56.400 0.198 0.000 0.852 220 E CB -0.012 29.762 29.700 0.124 0.000 0.783 220 E HN 0.309 nan 8.360 nan 0.000 0.505 221 G N 0.930 109.852 108.800 0.204 0.000 2.422 221 G HA2 -0.223 3.745 3.960 0.014 0.000 0.218 221 G HA3 -0.223 3.745 3.960 0.014 0.000 0.218 221 G C 1.132 176.081 174.900 0.083 0.000 1.140 221 G CA 0.033 45.196 45.100 0.105 0.000 0.775 221 G HN 0.279 nan 8.290 nan 0.000 0.545 222 W N 1.024 122.339 121.300 0.024 0.000 2.315 222 W HA -0.161 4.507 4.660 0.014 0.000 0.323 222 W C 2.272 178.848 176.519 0.094 0.000 1.233 222 W CA 1.882 59.224 57.345 -0.005 0.000 1.267 222 W CB -0.487 28.915 29.460 -0.096 0.000 1.160 222 W HN 0.315 nan 8.180 nan 0.000 0.474 223 D N -0.407 120.242 120.400 0.416 0.000 2.149 223 D HA -0.204 4.444 4.640 0.014 0.000 0.198 223 D C 2.113 178.510 176.300 0.162 0.000 0.990 223 D CA 1.706 55.895 54.000 0.314 0.000 0.839 223 D CB -0.240 40.713 40.800 0.256 0.000 0.948 223 D HN 0.220 nan 8.370 nan 0.000 0.460 224 Q N -0.576 119.288 119.800 0.107 0.000 2.046 224 Q HA -0.085 4.263 4.340 0.014 0.000 0.200 224 Q C 2.389 178.387 176.000 -0.004 0.000 0.975 224 Q CA 0.939 56.768 55.803 0.042 0.000 0.836 224 Q CB -0.027 28.726 28.738 0.025 0.000 0.896 224 Q HN 0.184 nan 8.270 nan 0.000 0.428 225 R N 0.417 120.884 120.500 -0.056 0.000 2.090 225 R HA 0.060 4.408 4.340 0.014 0.000 0.228 225 R C 0.247 176.486 176.300 -0.102 0.000 1.110 225 R CA 0.553 56.574 56.100 -0.133 0.000 0.973 225 R CB 0.010 30.141 30.300 -0.282 0.000 0.869 225 R HN 0.094 nan 8.270 nan 0.000 0.440 226 A N 1.507 124.304 122.820 -0.038 0.000 2.484 226 A HA 0.164 4.492 4.320 0.014 0.000 0.268 226 A C -1.854 175.756 177.584 0.043 0.000 1.114 226 A CA -1.128 50.927 52.037 0.030 0.000 0.780 226 A CB 0.267 19.376 19.000 0.182 0.000 1.061 226 A HN 0.138 nan 8.150 nan 0.000 0.505 227 P HA -0.153 nan 4.420 nan 0.000 0.221 227 P C 0.789 178.114 177.300 0.041 0.000 1.145 227 P CA 1.300 64.409 63.100 0.014 0.000 0.795 227 P CB -0.033 31.664 31.700 -0.005 0.000 0.775 228 I N -6.684 113.931 120.570 0.075 0.000 4.009 228 I HA 0.523 4.701 4.170 0.014 0.000 0.331 228 I C 0.663 176.850 176.117 0.118 0.000 1.462 228 I CA -0.363 60.988 61.300 0.086 0.000 1.117 228 I CB -0.094 37.960 38.000 0.089 0.000 1.091 228 I HN -0.088 nan 8.210 nan 0.000 0.410 229 G N 1.242 110.130 108.800 0.147 0.000 2.814 229 G HA2 -0.250 3.718 3.960 0.014 0.000 0.677 229 G HA3 -0.250 3.718 3.960 0.014 0.000 0.677 229 G C -1.314 173.788 174.900 0.337 0.000 1.429 229 G CA -0.158 45.055 45.100 0.190 0.000 0.868 229 G HN 0.533 nan 8.290 nan 0.000 0.553 230 W N 1.711 123.074 121.300 0.105 0.000 3.259 230 W HA 0.570 5.238 4.660 0.013 0.000 0.331 230 W C -1.324 175.245 176.519 0.085 0.000 1.144 230 W CA -0.843 56.579 57.345 0.129 0.000 1.227 230 W CB 2.114 31.723 29.460 0.249 0.000 1.371 230 W HN 0.712 nan 8.180 nan 0.000 0.491 231 N N 5.316 123.554 118.700 -0.769 0.000 2.518 231 N HA 0.233 4.981 4.740 0.014 0.000 0.254 231 N C 0.705 175.743 175.510 -0.786 0.000 0.979 231 N CA -0.187 52.527 53.050 -0.559 0.000 0.930 231 N CB 0.991 39.259 38.487 -0.365 0.000 1.152 231 N HN 0.506 nan 8.380 nan 0.000 0.505 232 M N 1.962 121.320 119.600 -0.403 0.000 2.358 232 M HA -0.094 4.394 4.480 0.014 0.000 0.264 232 M C 1.018 177.209 176.300 -0.182 0.000 1.064 232 M CA 1.403 56.596 55.300 -0.179 0.000 1.093 232 M CB 0.027 32.644 32.600 0.028 0.000 1.401 232 M HN 0.364 nan 8.290 nan 0.000 0.440 233 K N -0.441 119.843 120.400 -0.194 0.000 2.400 233 K HA 0.018 4.346 4.320 0.014 0.000 0.194 233 K C 0.034 176.523 176.600 -0.186 0.000 1.033 233 K CA 0.269 56.468 56.287 -0.146 0.000 1.021 233 K CB 0.126 32.566 32.500 -0.099 0.000 0.808 233 K HN 0.061 nan 8.250 nan 0.000 0.505 234 D N 0.349 120.584 120.400 -0.274 0.000 2.454 234 D HA 0.234 4.882 4.640 0.014 0.000 0.225 234 D C 0.313 176.420 176.300 -0.323 0.000 1.081 234 D CA -0.355 53.481 54.000 -0.273 0.000 0.864 234 D CB 1.373 42.015 40.800 -0.264 0.000 1.040 234 D HN 0.094 nan 8.370 nan 0.000 0.517 235 A N 2.764 125.377 122.820 -0.344 0.000 2.119 235 A HA -0.069 4.259 4.320 0.014 0.000 0.216 235 A C 2.024 179.485 177.584 -0.205 0.000 1.152 235 A CA 1.378 53.208 52.037 -0.345 0.000 0.708 235 A CB -0.429 18.165 19.000 -0.677 0.000 0.805 235 A HN 0.581 nan 8.150 nan 0.000 0.460 236 T N -0.330 114.130 114.554 -0.158 0.000 2.821 236 T HA -0.036 4.322 4.350 0.014 0.000 0.267 236 T C -0.218 174.481 174.700 -0.003 0.000 1.046 236 T CA 1.485 63.569 62.100 -0.027 0.000 1.139 236 T CB -0.930 67.954 68.868 0.027 0.000 0.871 236 T HN 0.325 nan 8.240 nan 0.000 0.454 237 P HA -0.061 nan 4.420 nan 0.000 0.215 237 P C 1.931 179.283 177.300 0.087 0.000 1.153 237 P CA 1.416 64.533 63.100 0.029 0.000 0.853 237 P CB -0.424 31.282 31.700 0.009 0.000 0.788 238 V N -1.867 118.109 119.914 0.103 0.000 2.548 238 V HA -0.085 4.044 4.120 0.014 0.000 0.249 238 V C 2.071 178.225 176.094 0.099 0.000 1.055 238 V CA 1.929 64.312 62.300 0.139 0.000 1.065 238 V CB -1.679 30.257 31.823 0.188 0.000 0.681 238 V HN 0.039 nan 8.190 nan 0.000 0.462 239 A N 0.510 123.378 122.820 0.081 0.000 1.930 239 A HA -0.110 4.218 4.320 0.014 0.000 0.217 239 A C 2.280 179.910 177.584 0.076 0.000 1.175 239 A CA 1.896 53.987 52.037 0.089 0.000 0.627 239 A CB -0.517 18.552 19.000 0.115 0.000 0.815 239 A HN 0.625 nan 8.150 nan 0.000 0.443 240 K N -0.790 119.651 120.400 0.068 0.000 2.097 240 K HA -0.063 4.265 4.320 0.014 0.000 0.205 240 K C 2.038 178.679 176.600 0.068 0.000 1.050 240 K CA 1.607 57.930 56.287 0.060 0.000 0.938 240 K CB -0.315 32.215 32.500 0.049 0.000 0.718 240 K HN 0.450 nan 8.250 nan 0.000 0.442 241 T N 1.136 115.737 114.554 0.078 0.000 2.708 241 T HA -0.117 4.241 4.350 0.014 0.000 0.266 241 T C 2.036 176.781 174.700 0.076 0.000 1.037 241 T CA 1.303 63.452 62.100 0.081 0.000 1.146 241 T CB -0.254 68.670 68.868 0.092 0.000 0.865 241 T HN -0.066 nan 8.240 nan 0.000 0.435 242 V N 1.119 121.078 119.914 0.075 0.000 2.282 242 V HA -0.256 3.872 4.120 0.014 0.000 0.249 242 V C 2.856 178.994 176.094 0.073 0.000 1.057 242 V CA 1.571 63.915 62.300 0.073 0.000 1.032 242 V CB -0.969 30.900 31.823 0.077 0.000 0.645 242 V HN 0.613 nan 8.190 nan 0.000 0.447 243 C N 0.066 119.409 119.300 0.071 0.000 2.429 243 C HA -0.059 4.409 4.460 0.014 0.000 0.277 243 C C 3.116 178.161 174.990 0.092 0.000 1.262 243 C CA 0.579 59.641 59.018 0.072 0.000 1.733 243 C CB -1.417 26.360 27.740 0.062 0.000 2.010 243 C HN 0.650 nan 8.230 nan 0.000 0.483 244 A N 0.364 123.241 122.820 0.094 0.000 1.892 244 A HA -0.204 4.125 4.320 0.014 0.000 0.218 244 A C 2.102 179.765 177.584 0.132 0.000 1.188 244 A CA 1.783 53.893 52.037 0.122 0.000 0.631 244 A CB -0.686 18.375 19.000 0.102 0.000 0.822 244 A HN 0.629 nan 8.150 nan 0.000 0.447 245 L N -0.958 120.324 121.223 0.099 0.000 2.156 245 L HA -0.078 4.270 4.340 0.014 0.000 0.208 245 L C 2.273 179.189 176.870 0.077 0.000 1.095 245 L CA 0.633 55.525 54.840 0.085 0.000 0.770 245 L CB -0.283 41.818 42.059 0.070 0.000 0.914 245 L HN 0.368 nan 8.230 nan 0.000 0.439 246 L N -0.857 120.411 121.223 0.077 0.000 2.376 246 L HA -0.053 4.295 4.340 0.014 0.000 0.219 246 L C 1.674 178.582 176.870 0.063 0.000 1.133 246 L CA 0.041 54.918 54.840 0.063 0.000 0.816 246 L CB -0.392 41.701 42.059 0.057 0.000 0.933 246 L HN 0.310 nan 8.230 nan 0.000 0.449 247 S N -1.627 114.130 115.700 0.096 0.000 2.671 247 S HA 0.107 4.585 4.470 0.014 0.000 0.272 247 S C 0.549 175.167 174.600 0.030 0.000 1.174 247 S CA -0.707 57.562 58.200 0.114 0.000 1.004 247 S CB 0.835 64.197 63.200 0.269 0.000 1.077 247 S HN 0.083 nan 8.310 nan 0.000 0.553 248 D N -0.528 119.811 120.400 -0.103 0.000 2.325 248 D HA 0.125 4.773 4.640 0.014 0.000 0.234 248 D C -0.000 176.024 176.300 -0.459 0.000 1.122 248 D CA 0.256 54.082 54.000 -0.290 0.000 0.850 248 D CB -0.247 40.325 40.800 -0.380 0.000 0.921 248 D HN 0.654 nan 8.370 nan 0.000 0.513 249 W N -0.087 121.226 121.300 0.020 0.000 3.211 249 W HA 0.145 4.813 4.660 0.014 0.000 0.292 249 W C 0.455 176.988 176.519 0.023 0.000 1.268 249 W CA -0.235 57.122 57.345 0.021 0.000 1.702 249 W CB 0.735 30.209 29.460 0.022 0.000 1.092 249 W HN -0.153 nan 8.180 nan 0.000 0.643 250 L N 2.344 123.660 121.223 0.155 0.000 2.784 250 L HA 0.269 4.617 4.340 0.014 0.000 0.241 250 L C -1.701 175.194 176.870 0.042 0.000 1.352 250 L CA -1.463 53.440 54.840 0.105 0.000 0.911 250 L CB -0.091 42.031 42.059 0.106 0.000 1.227 250 L HN -0.145 nan 8.230 nan 0.000 0.501 251 P HA 0.070 nan 4.420 nan 0.000 0.245 251 P C 0.806 178.102 177.300 -0.007 0.000 1.212 251 P CA 0.418 63.502 63.100 -0.028 0.000 0.774 251 P CB 0.771 32.424 31.700 -0.078 0.000 0.999 252 A N -0.514 122.313 122.820 0.011 0.000 2.589 252 A HA 0.320 4.648 4.320 0.014 0.000 0.283 252 A C 0.601 178.198 177.584 0.022 0.000 1.187 252 A CA 0.043 52.088 52.037 0.014 0.000 0.957 252 A CB -0.278 18.731 19.000 0.015 0.000 1.175 252 A HN 0.211 nan 8.150 nan 0.000 0.532 253 T N -0.170 114.400 114.554 0.028 0.000 2.792 253 T HA 0.666 5.024 4.350 0.014 0.000 0.280 253 T C -0.498 174.219 174.700 0.028 0.000 0.990 253 T CA 0.077 62.196 62.100 0.031 0.000 0.960 253 T CB 1.207 70.100 68.868 0.042 0.000 0.939 253 T HN 0.204 nan 8.240 nan 0.000 0.439 254 T N 1.234 115.802 114.554 0.023 0.000 2.821 254 T HA 0.647 5.005 4.350 0.014 0.000 0.306 254 T C 0.914 175.623 174.700 0.015 0.000 1.313 254 T CA -0.204 61.910 62.100 0.024 0.000 1.012 254 T CB 1.002 69.882 68.868 0.020 0.000 1.298 254 T HN 1.548 nan 8.240 nan 0.000 0.502 255 G N 0.986 109.798 108.800 0.021 0.000 2.233 255 G HA2 -0.203 3.765 3.960 0.014 0.000 0.270 255 G HA3 -0.203 3.765 3.960 0.014 0.000 0.270 255 G C -0.188 174.713 174.900 0.002 0.000 1.011 255 G CA 0.715 45.821 45.100 0.010 0.000 0.762 255 G HN 0.865 nan 8.290 nan 0.000 0.511 256 D N -0.880 119.523 120.400 0.004 0.000 2.467 256 D HA 0.724 5.373 4.640 0.014 0.000 0.245 256 D C 0.229 176.503 176.300 -0.043 0.000 1.038 256 D CA -0.541 53.457 54.000 -0.003 0.000 1.038 256 D CB 1.397 42.206 40.800 0.016 0.000 1.278 256 D HN 0.110 nan 8.370 nan 0.000 0.564 257 I N 1.820 122.351 120.570 -0.064 0.000 2.447 257 I HA 0.276 4.455 4.170 0.014 0.000 0.287 257 I C -0.714 175.267 176.117 -0.225 0.000 1.023 257 I CA -0.701 60.472 61.300 -0.211 0.000 1.083 257 I CB 1.789 39.586 38.000 -0.337 0.000 1.245 257 I HN 0.131 nan 8.210 nan 0.000 0.434 258 I N 6.496 126.927 120.570 -0.231 0.000 2.359 258 I HA 0.252 4.431 4.170 0.014 0.000 0.294 258 I C -0.723 175.236 176.117 -0.263 0.000 0.987 258 I CA -0.378 60.855 61.300 -0.111 0.000 1.225 258 I CB 0.609 38.606 38.000 -0.004 0.000 1.366 258 I HN 0.268 nan 8.210 nan 0.000 0.466 259 Y N 4.960 125.233 120.300 -0.044 0.000 2.434 259 Y HA 0.587 5.146 4.550 0.014 0.000 0.341 259 Y C 0.509 176.413 175.900 0.008 0.000 0.965 259 Y CA -0.778 57.263 58.100 -0.098 0.000 1.205 259 Y CB 1.245 39.549 38.460 -0.260 0.000 1.121 259 Y HN 0.627 nan 8.280 nan 0.000 0.507 260 A N 3.020 125.907 122.820 0.111 0.000 3.095 260 A HA 0.323 4.652 4.320 0.014 0.000 0.301 260 A C 0.030 177.695 177.584 0.134 0.000 1.432 260 A CA -0.440 51.706 52.037 0.180 0.000 1.140 260 A CB -0.518 18.595 19.000 0.188 0.000 1.174 260 A HN 0.749 nan 8.150 nan 0.000 0.546 261 D N -0.030 120.416 120.400 0.077 0.000 2.594 261 D HA 0.200 4.848 4.640 0.014 0.000 0.256 261 D C 0.904 177.218 176.300 0.024 0.000 1.393 261 D CA 0.427 54.276 54.000 -0.253 0.000 0.797 261 D CB -0.507 40.322 40.800 0.048 0.000 1.110 261 D HN 0.926 nan 8.370 nan 0.000 0.495 262 G N 0.429 109.430 108.800 0.334 0.000 2.166 262 G HA2 -0.149 3.819 3.960 0.014 0.000 0.260 262 G HA3 -0.149 3.819 3.960 0.014 0.000 0.260 262 G C 1.261 176.263 174.900 0.171 0.000 0.986 262 G CA 0.708 46.020 45.100 0.352 0.000 0.683 262 G HN 1.481 nan 8.290 nan 0.000 0.527 263 G N -1.362 107.515 108.800 0.128 0.000 2.143 263 G HA2 0.102 4.070 3.960 0.014 0.000 0.249 263 G HA3 0.102 4.070 3.960 0.014 0.000 0.249 263 G C 1.578 176.431 174.900 -0.078 0.000 0.981 263 G CA 1.230 46.354 45.100 0.040 0.000 0.665 263 G HN 2.050 nan 8.290 nan 0.000 0.528 264 A N 0.644 123.392 122.820 -0.119 0.000 1.940 264 A HA -0.090 4.238 4.320 0.014 0.000 0.219 264 A C 1.991 179.339 177.584 -0.393 0.000 1.176 264 A CA 2.276 54.092 52.037 -0.369 0.000 0.631 264 A CB -0.720 17.760 19.000 -0.866 0.000 0.814 264 A HN 1.440 nan 8.150 nan 0.000 0.446 265 H N 0.009 118.842 119.070 -0.395 0.000 2.561 265 H HA -0.036 4.529 4.556 0.014 0.000 0.278 265 H C 1.403 176.535 175.328 -0.327 0.000 1.014 265 H CA 1.748 57.566 56.048 -0.383 0.000 1.211 265 H CB -0.859 28.677 29.762 -0.376 0.000 1.365 265 H HN 0.493 nan 8.280 nan 0.000 0.594 266 T N -1.938 112.195 114.554 -0.701 0.000 3.086 266 T HA 0.134 4.492 4.350 0.014 0.000 0.250 266 T C 0.360 174.859 174.700 -0.336 0.000 1.074 266 T CA -0.400 61.343 62.100 -0.596 0.000 0.988 266 T CB 0.288 68.850 68.868 -0.510 0.000 0.988 266 T HN 0.181 nan 8.240 nan 0.000 0.530 267 Q N 0.304 119.929 119.800 -0.291 0.000 2.372 267 Q HA 0.466 4.814 4.340 0.014 0.000 0.273 267 Q C 0.142 176.020 176.000 -0.203 0.000 1.078 267 Q CA -0.706 54.970 55.803 -0.212 0.000 0.806 267 Q CB 2.465 31.094 28.738 -0.181 0.000 1.332 267 Q HN 0.136 nan 8.270 nan 0.000 0.435 268 L N 2.138 123.266 121.223 -0.158 0.000 2.049 268 L HA 0.137 4.486 4.340 0.014 0.000 0.203 268 L C 0.283 177.074 176.870 -0.132 0.000 1.074 268 L CA 1.823 56.578 54.840 -0.141 0.000 0.749 268 L CB 0.215 42.209 42.059 -0.110 0.000 0.907 268 L HN 0.678 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.157 121.223 -0.110 0.000 2.949 269 L HA 0.000 4.348 4.340 0.014 0.000 0.249 269 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 269 L CB 0.000 42.015 42.059 -0.074 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502