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 1p45_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 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 0.000 174.721 174.700 0.035 0.000 1.109 2 T CA 0.000 62.123 62.100 0.039 0.000 1.349 2 T CB 0.000 68.909 68.868 0.068 0.000 0.612 3 G N 1.195 110.013 108.800 0.031 0.000 2.356 3 G HA2 0.148 4.120 3.960 0.022 0.000 0.233 3 G HA3 0.148 4.120 3.960 0.022 0.000 0.233 3 G C 1.087 176.018 174.900 0.053 0.000 1.105 3 G CA 0.573 45.694 45.100 0.034 0.000 0.861 3 G HN 1.784 nan 8.290 nan 0.000 0.493 4 L N -0.968 120.291 121.223 0.061 0.000 2.274 4 L HA -0.173 4.180 4.340 0.022 0.000 0.220 4 L C 1.759 178.698 176.870 0.116 0.000 1.088 4 L CA 2.477 57.380 54.840 0.105 0.000 0.801 4 L CB -0.073 42.033 42.059 0.079 0.000 0.891 4 L HN 0.391 nan 8.230 nan 0.000 0.444 5 L N 0.337 121.606 121.223 0.076 0.000 2.851 5 L HA 0.249 4.602 4.340 0.022 0.000 0.237 5 L C 0.258 177.156 176.870 0.046 0.000 1.257 5 L CA -0.001 54.876 54.840 0.061 0.000 1.061 5 L CB -1.184 40.902 42.059 0.046 0.000 1.372 5 L HN 0.195 nan 8.230 nan 0.000 0.493 6 D N 0.657 121.087 120.400 0.051 0.000 2.472 6 D HA 0.197 4.850 4.640 0.022 0.000 0.248 6 D C 1.377 177.694 176.300 0.028 0.000 1.174 6 D CA 1.437 55.460 54.000 0.037 0.000 0.883 6 D CB 1.004 41.829 40.800 0.042 0.000 1.149 6 D HN 0.470 nan 8.370 nan 0.000 0.488 7 G N 4.170 112.981 108.800 0.019 0.000 2.396 7 G HA2 -0.296 3.677 3.960 0.022 0.000 0.242 7 G HA3 -0.296 3.677 3.960 0.022 0.000 0.242 7 G C 0.479 175.386 174.900 0.011 0.000 1.069 7 G CA 0.234 45.342 45.100 0.014 0.000 0.633 7 G HN 0.570 nan 8.290 nan 0.000 0.517 8 K N 0.593 121.002 120.400 0.015 0.000 2.600 8 K HA 0.099 4.432 4.320 0.022 0.000 0.280 8 K C 0.427 177.032 176.600 0.008 0.000 0.971 8 K CA 0.539 56.834 56.287 0.013 0.000 1.053 8 K CB 0.489 33.002 32.500 0.021 0.000 0.856 8 K HN 0.443 nan 8.250 nan 0.000 0.495 9 R N 3.397 123.900 120.500 0.004 0.000 2.415 9 R HA 0.324 4.677 4.340 0.022 0.000 0.292 9 R C -0.860 175.438 176.300 -0.003 0.000 1.295 9 R CA -0.123 55.976 56.100 -0.001 0.000 1.137 9 R CB 0.315 30.613 30.300 -0.003 0.000 1.135 9 R HN 0.512 nan 8.270 nan 0.000 0.560 10 I N 4.687 125.255 120.570 -0.004 0.000 2.465 10 I HA 0.300 4.483 4.170 0.022 0.000 0.291 10 I C -0.700 175.412 176.117 -0.008 0.000 1.014 10 I CA -1.415 59.884 61.300 -0.003 0.000 1.093 10 I CB 1.850 39.854 38.000 0.006 0.000 1.267 10 I HN 0.315 nan 8.210 nan 0.000 0.431 11 L N 8.347 129.564 121.223 -0.011 0.000 2.350 11 L HA 0.590 4.942 4.340 0.022 0.000 0.275 11 L C -0.735 176.133 176.870 -0.003 0.000 1.099 11 L CA -0.310 54.522 54.840 -0.013 0.000 0.808 11 L CB 1.449 43.495 42.059 -0.022 0.000 1.149 11 L HN 0.349 nan 8.230 nan 0.000 0.442 12 V N 4.863 124.774 119.914 -0.004 0.000 2.447 12 V HA 0.432 4.564 4.120 0.022 0.000 0.292 12 V C 0.237 176.338 176.094 0.013 0.000 1.021 12 V CA -0.302 62.004 62.300 0.009 0.000 0.850 12 V CB 1.176 32.999 31.823 -0.001 0.000 1.005 12 V HN 1.036 nan 8.190 nan 0.000 0.426 13 S N 3.836 119.554 115.700 0.029 0.000 2.707 13 S HA 0.773 5.255 4.470 0.022 0.000 0.276 13 S C 1.224 175.860 174.600 0.061 0.000 1.179 13 S CA 0.770 58.986 58.200 0.028 0.000 0.992 13 S CB 1.556 64.755 63.200 -0.002 0.000 1.030 13 S HN 2.200 nan 8.310 nan 0.000 0.554 14 G N 0.315 109.156 108.800 0.068 0.000 2.258 14 G HA2 -0.211 3.762 3.960 0.022 0.000 0.233 14 G HA3 -0.211 3.762 3.960 0.022 0.000 0.233 14 G C 0.330 175.292 174.900 0.104 0.000 1.006 14 G CA -0.028 45.131 45.100 0.098 0.000 0.620 14 G HN 0.928 nan 8.290 nan 0.000 0.511 15 I N 0.783 121.409 120.570 0.094 0.000 2.948 15 I HA 0.182 4.364 4.170 0.022 0.000 0.303 15 I C 1.535 177.714 176.117 0.103 0.000 1.224 15 I CA 1.535 62.901 61.300 0.111 0.000 1.442 15 I CB 0.537 38.607 38.000 0.116 0.000 1.328 15 I HN 0.308 nan 8.210 nan 0.000 0.578 16 I N 2.713 123.341 120.570 0.096 0.000 5.144 16 I HA -0.027 4.156 4.170 0.022 0.000 0.368 16 I C 0.410 176.551 176.117 0.039 0.000 1.191 16 I CA 0.474 61.818 61.300 0.073 0.000 1.502 16 I CB 0.793 38.843 38.000 0.083 0.000 1.842 16 I HN 0.895 nan 8.210 nan 0.000 0.617 17 T N -2.811 111.752 114.554 0.015 0.000 2.696 17 T HA 0.266 4.629 4.350 0.022 0.000 0.291 17 T C -0.269 174.300 174.700 -0.218 0.000 1.095 17 T CA 0.133 62.192 62.100 -0.069 0.000 1.026 17 T CB 1.283 70.102 68.868 -0.082 0.000 1.390 17 T HN 0.097 nan 8.240 nan 0.000 0.513 18 D N -0.094 120.016 120.400 -0.483 0.000 2.325 18 D HA 0.113 4.766 4.640 0.022 0.000 0.225 18 D C 1.444 177.190 176.300 -0.924 0.000 1.096 18 D CA 0.544 53.755 54.000 -1.314 0.000 0.844 18 D CB -0.022 39.930 40.800 -1.414 0.000 0.925 18 D HN 0.469 nan 8.370 nan 0.000 0.513 19 S N -0.998 114.457 115.700 -0.409 0.000 2.506 19 S HA 0.104 4.587 4.470 0.022 0.000 0.219 19 S C 0.801 175.374 174.600 -0.046 0.000 1.031 19 S CA -0.357 57.767 58.200 -0.126 0.000 0.911 19 S CB -0.311 62.860 63.200 -0.049 0.000 0.812 19 S HN 0.041 nan 8.310 nan 0.000 0.497 20 S N 2.362 118.020 115.700 -0.070 0.000 2.643 20 S HA 0.084 4.567 4.470 0.022 0.000 0.310 20 S C 1.366 176.017 174.600 0.085 0.000 1.253 20 S CA 0.111 58.332 58.200 0.035 0.000 1.047 20 S CB 0.005 63.250 63.200 0.075 0.000 0.767 20 S HN 0.442 nan 8.310 nan 0.000 0.498 21 I N 2.274 122.939 120.570 0.158 0.000 2.315 21 I HA -0.204 3.978 4.170 0.022 0.000 0.248 21 I C 2.531 178.759 176.117 0.186 0.000 1.117 21 I CA 1.395 62.826 61.300 0.218 0.000 1.404 21 I CB -0.988 37.111 38.000 0.164 0.000 1.071 21 I HN 0.772 nan 8.210 nan 0.000 0.419 22 A N 1.061 123.966 122.820 0.143 0.000 1.978 22 A HA -0.265 4.068 4.320 0.022 0.000 0.220 22 A C 2.231 179.870 177.584 0.092 0.000 1.170 22 A CA 1.395 53.500 52.037 0.114 0.000 0.636 22 A CB -0.962 18.100 19.000 0.104 0.000 0.810 22 A HN 0.432 nan 8.150 nan 0.000 0.448 23 F N 0.532 120.436 119.950 -0.077 0.000 2.069 23 F HA -0.243 4.297 4.527 0.022 0.000 0.298 23 F C 2.511 178.226 175.800 -0.141 0.000 1.113 23 F CA 2.313 60.214 58.000 -0.166 0.000 1.214 23 F CB -0.351 38.453 39.000 -0.327 0.000 0.978 23 F HN 0.381 nan 8.300 nan 0.000 0.474 24 H N 0.118 119.405 119.070 0.361 0.000 2.353 24 H HA -0.102 4.467 4.556 0.021 0.000 0.300 24 H C 2.419 177.793 175.328 0.077 0.000 1.090 24 H CA 2.092 58.273 56.048 0.221 0.000 1.327 24 H CB -0.808 29.067 29.762 0.188 0.000 1.383 24 H HN 0.332 nan 8.280 nan 0.000 0.508 25 I N 0.867 121.535 120.570 0.163 0.000 2.179 25 I HA -0.233 3.950 4.170 0.022 0.000 0.242 25 I C 2.842 178.971 176.117 0.020 0.000 1.088 25 I CA 1.120 62.473 61.300 0.089 0.000 1.357 25 I CB -0.422 37.626 38.000 0.081 0.000 1.051 25 I HN 0.146 nan 8.210 nan 0.000 0.409 26 A N 0.825 123.621 122.820 -0.041 0.000 1.873 26 A HA -0.311 4.022 4.320 0.022 0.000 0.218 26 A C 2.453 179.951 177.584 -0.143 0.000 1.193 26 A CA 2.323 54.287 52.037 -0.121 0.000 0.629 26 A CB -0.820 18.048 19.000 -0.220 0.000 0.826 26 A HN 0.404 nan 8.150 nan 0.000 0.447 27 R N -0.494 119.891 120.500 -0.192 0.000 2.097 27 R HA -0.155 4.198 4.340 0.022 0.000 0.236 27 R C 1.934 178.215 176.300 -0.031 0.000 1.135 27 R CA 2.362 58.389 56.100 -0.122 0.000 0.934 27 R CB -0.593 29.693 30.300 -0.023 0.000 0.846 27 R HN 0.299 nan 8.270 nan 0.000 0.431 28 V N 1.010 120.933 119.914 0.015 0.000 2.427 28 V HA -0.164 3.969 4.120 0.022 0.000 0.248 28 V C 2.504 178.606 176.094 0.014 0.000 1.051 28 V CA 1.717 64.034 62.300 0.027 0.000 1.048 28 V CB -0.743 31.107 31.823 0.045 0.000 0.666 28 V HN 0.585 nan 8.190 nan 0.000 0.456 29 A N -0.456 122.368 122.820 0.007 0.000 1.933 29 A HA -0.273 4.060 4.320 0.022 0.000 0.218 29 A C 2.213 179.796 177.584 -0.003 0.000 1.175 29 A CA 1.921 53.962 52.037 0.007 0.000 0.628 29 A CB -0.388 18.613 19.000 0.003 0.000 0.814 29 A HN 0.637 nan 8.150 nan 0.000 0.444 30 Q N -0.817 118.970 119.800 -0.021 0.000 1.990 30 Q HA -0.201 4.152 4.340 0.022 0.000 0.200 30 Q C 1.947 177.941 176.000 -0.010 0.000 0.980 30 Q CA 1.444 57.233 55.803 -0.023 0.000 0.832 30 Q CB -0.295 28.416 28.738 -0.046 0.000 0.897 30 Q HN 0.737 nan 8.270 nan 0.000 0.427 31 E N 0.409 120.605 120.200 -0.007 0.000 2.312 31 E HA -0.277 4.086 4.350 0.022 0.000 0.209 31 E C 1.423 178.027 176.600 0.006 0.000 1.047 31 E CA 1.438 57.840 56.400 0.003 0.000 0.840 31 E CB 0.040 29.746 29.700 0.010 0.000 0.738 31 E HN 0.157 nan 8.360 nan 0.000 0.478 32 Q N -2.107 117.698 119.800 0.008 0.000 2.179 32 Q HA 0.194 4.547 4.340 0.022 0.000 0.213 32 Q C 0.384 176.395 176.000 0.019 0.000 0.833 32 Q CA 0.491 56.303 55.803 0.015 0.000 0.990 32 Q CB 1.454 30.206 28.738 0.022 0.000 1.132 32 Q HN 0.239 nan 8.270 nan 0.000 0.493 33 G N -1.400 107.407 108.800 0.012 0.000 2.273 33 G HA2 -0.048 3.925 3.960 0.022 0.000 0.162 33 G HA3 -0.048 3.925 3.960 0.022 0.000 0.162 33 G C -0.098 174.808 174.900 0.010 0.000 1.006 33 G CA -0.253 44.855 45.100 0.014 0.000 0.704 33 G HN 0.453 nan 8.290 nan 0.000 0.487 34 A N 0.792 123.616 122.820 0.006 0.000 2.287 34 A HA 0.759 5.092 4.320 0.022 0.000 0.317 34 A C 0.161 177.742 177.584 -0.005 0.000 1.220 34 A CA -0.367 51.673 52.037 0.004 0.000 0.835 34 A CB 0.580 19.585 19.000 0.008 0.000 1.180 34 A HN 0.404 nan 8.150 nan 0.000 0.500 35 Q N 1.985 121.782 119.800 -0.005 0.000 2.296 35 Q HA 0.482 4.835 4.340 0.022 0.000 0.262 35 Q C -0.658 175.334 176.000 -0.014 0.000 0.981 35 Q CA 0.304 56.100 55.803 -0.010 0.000 0.905 35 Q CB 0.971 29.704 28.738 -0.008 0.000 1.186 35 Q HN 0.671 nan 8.270 nan 0.000 0.399 36 L N 1.966 123.176 121.223 -0.021 0.000 2.332 36 L HA 0.724 5.077 4.340 0.022 0.000 0.269 36 L C -0.437 176.418 176.870 -0.025 0.000 1.016 36 L CA -1.262 53.562 54.840 -0.025 0.000 0.809 36 L CB 1.673 43.709 42.059 -0.039 0.000 1.280 36 L HN 0.383 nan 8.230 nan 0.000 0.447 37 V N 1.825 121.724 119.914 -0.025 0.000 2.760 37 V HA 0.506 4.639 4.120 0.022 0.000 0.309 37 V C -0.460 175.619 176.094 -0.025 0.000 1.077 37 V CA -0.579 61.707 62.300 -0.025 0.000 0.910 37 V CB 2.155 33.965 31.823 -0.022 0.000 1.008 37 V HN 0.486 nan 8.190 nan 0.000 0.424 38 L N 3.094 124.302 121.223 -0.025 0.000 2.341 38 L HA 0.908 5.261 4.340 0.022 0.000 0.267 38 L C 0.040 176.902 176.870 -0.014 0.000 1.009 38 L CA -0.479 54.348 54.840 -0.021 0.000 0.819 38 L CB 2.479 44.521 42.059 -0.027 0.000 1.323 38 L HN 0.863 nan 8.230 nan 0.000 0.425 39 T N -1.142 113.410 114.554 -0.004 0.000 2.893 39 T HA 0.850 5.213 4.350 0.022 0.000 0.291 39 T C -0.381 174.336 174.700 0.027 0.000 1.028 39 T CA -0.556 61.545 62.100 0.002 0.000 0.995 39 T CB 2.211 71.075 68.868 -0.007 0.000 1.051 39 T HN 0.816 nan 8.240 nan 0.000 0.470 40 G N 0.601 109.424 108.800 0.039 0.000 2.694 40 G HA2 0.598 4.571 3.960 0.022 0.000 0.290 40 G HA3 0.598 4.571 3.960 0.022 0.000 0.290 40 G C -0.709 174.270 174.900 0.131 0.000 1.386 40 G CA -0.801 44.344 45.100 0.075 0.000 0.872 40 G HN 0.673 nan 8.290 nan 0.000 0.475 41 F N -0.341 119.598 119.950 -0.020 0.000 2.479 41 F HA 0.364 4.903 4.527 0.021 0.000 0.280 41 F C 1.319 177.102 175.800 -0.028 0.000 0.982 41 F CA 1.284 59.270 58.000 -0.023 0.000 1.276 41 F CB 0.720 39.703 39.000 -0.027 0.000 1.137 41 F HN 0.446 nan 8.300 nan 0.000 0.660 42 D N -1.086 119.086 120.400 -0.381 0.000 2.449 42 D HA 0.195 4.848 4.640 0.022 0.000 0.255 42 D C -0.706 175.408 176.300 -0.310 0.000 1.121 42 D CA 0.239 53.867 54.000 -0.621 0.000 0.830 42 D CB 0.555 40.621 40.800 -1.222 0.000 1.280 42 D HN 0.041 nan 8.370 nan 0.000 0.522 43 R N 0.572 120.960 120.500 -0.186 0.000 2.538 43 R HA 0.459 4.812 4.340 0.022 0.000 0.292 43 R C 0.247 176.504 176.300 -0.071 0.000 1.008 43 R CA -0.474 55.558 56.100 -0.114 0.000 0.896 43 R CB 1.418 31.664 30.300 -0.091 0.000 1.187 43 R HN -0.122 nan 8.270 nan 0.000 0.440 44 L N 0.709 121.897 121.223 -0.059 0.000 2.433 44 L HA 0.271 4.624 4.340 0.022 0.000 0.200 44 L C 2.007 178.860 176.870 -0.028 0.000 1.059 44 L CA 0.225 55.042 54.840 -0.039 0.000 0.835 44 L CB -0.668 41.364 42.059 -0.046 0.000 1.076 44 L HN 0.662 nan 8.230 nan 0.000 0.481 45 R N 0.669 121.149 120.500 -0.033 0.000 2.363 45 R HA -0.318 4.035 4.340 0.022 0.000 0.189 45 R C 2.145 178.433 176.300 -0.021 0.000 1.046 45 R CA 2.680 58.763 56.100 -0.028 0.000 0.394 45 R CB -1.363 28.915 30.300 -0.037 0.000 0.716 45 R HN 0.266 nan 8.270 nan 0.000 0.256 46 L N 0.445 121.653 121.223 -0.025 0.000 2.156 46 L HA -0.051 4.302 4.340 0.022 0.000 0.208 46 L C 2.441 179.308 176.870 -0.006 0.000 1.095 46 L CA 1.021 55.850 54.840 -0.018 0.000 0.770 46 L CB -0.047 41.995 42.059 -0.028 0.000 0.914 46 L HN 0.325 nan 8.230 nan 0.000 0.439 47 I N -1.154 119.413 120.570 -0.004 0.000 2.163 47 I HA -0.254 3.929 4.170 0.022 0.000 0.240 47 I C 2.469 178.599 176.117 0.022 0.000 1.081 47 I CA 0.718 62.028 61.300 0.016 0.000 1.353 47 I CB -0.401 37.610 38.000 0.019 0.000 1.054 47 I HN 0.297 nan 8.210 nan 0.000 0.407 48 Q N 0.820 120.625 119.800 0.008 0.000 2.197 48 Q HA -0.257 4.096 4.340 0.022 0.000 0.211 48 Q C 2.331 178.342 176.000 0.018 0.000 0.993 48 Q CA 1.684 57.491 55.803 0.007 0.000 0.883 48 Q CB -0.325 28.411 28.738 -0.004 0.000 0.916 48 Q HN 0.379 nan 8.270 nan 0.000 0.418 49 R N -0.037 120.473 120.500 0.016 0.000 2.094 49 R HA -0.114 4.239 4.340 0.022 0.000 0.239 49 R C 2.431 178.758 176.300 0.046 0.000 1.137 49 R CA 1.173 57.286 56.100 0.021 0.000 0.943 49 R CB -0.949 29.357 30.300 0.011 0.000 0.850 49 R HN 0.335 nan 8.270 nan 0.000 0.433 50 I N 0.562 121.168 120.570 0.060 0.000 2.335 50 I HA -0.251 3.932 4.170 0.022 0.000 0.251 50 I C 2.288 178.532 176.117 0.211 0.000 1.129 50 I CA 1.804 63.178 61.300 0.122 0.000 1.402 50 I CB -0.335 37.725 38.000 0.100 0.000 1.069 50 I HN 0.285 nan 8.210 nan 0.000 0.424 51 T N -2.994 111.626 114.554 0.111 0.000 3.148 51 T HA -0.045 4.318 4.350 0.022 0.000 0.253 51 T C 1.343 176.046 174.700 0.005 0.000 1.134 51 T CA 0.632 62.751 62.100 0.032 0.000 1.051 51 T CB -0.214 68.652 68.868 -0.002 0.000 0.959 51 T HN 0.183 nan 8.240 nan 0.000 0.525 52 D N 1.212 121.639 120.400 0.045 0.000 2.262 52 D HA 0.165 4.817 4.640 0.022 0.000 0.212 52 D C 2.195 178.524 176.300 0.048 0.000 0.964 52 D CA 0.299 54.317 54.000 0.030 0.000 0.875 52 D CB -0.137 40.681 40.800 0.030 0.000 0.996 52 D HN 0.318 nan 8.370 nan 0.000 0.497 53 R N -0.149 120.413 120.500 0.104 0.000 2.316 53 R HA -0.103 4.250 4.340 0.022 0.000 0.232 53 R C 0.157 176.558 176.300 0.168 0.000 1.137 53 R CA 0.314 56.509 56.100 0.158 0.000 1.012 53 R CB 0.017 30.459 30.300 0.237 0.000 0.859 53 R HN 0.035 nan 8.270 nan 0.000 0.474 54 L N -0.417 120.838 121.223 0.053 0.000 2.399 54 L HA 0.243 4.596 4.340 0.022 0.000 0.265 54 L C -1.519 175.328 176.870 -0.039 0.000 1.089 54 L CA -2.261 52.531 54.840 -0.080 0.000 0.802 54 L CB 0.923 42.844 42.059 -0.230 0.000 1.180 54 L HN -0.173 nan 8.230 nan 0.000 0.454 55 P HA -0.053 nan 4.420 nan 0.000 0.211 55 P C -0.495 176.791 177.300 -0.024 0.000 1.119 55 P CA 0.628 63.716 63.100 -0.020 0.000 0.815 55 P CB -0.184 31.502 31.700 -0.023 0.000 0.550 56 A N -0.878 121.926 122.820 -0.026 0.000 2.630 56 A HA 0.014 4.347 4.320 0.022 0.000 0.248 56 A C 0.520 178.081 177.584 -0.038 0.000 1.149 56 A CA 1.043 53.063 52.037 -0.028 0.000 0.859 56 A CB -0.717 18.268 19.000 -0.026 0.000 1.073 56 A HN 0.232 nan 8.150 nan 0.000 0.525 57 K N -1.538 118.843 120.400 -0.031 0.000 2.295 57 K HA 0.822 5.155 4.320 0.022 0.000 0.239 57 K C -0.721 175.859 176.600 -0.033 0.000 0.991 57 K CA 0.371 56.640 56.287 -0.031 0.000 0.845 57 K CB 2.076 34.564 32.500 -0.020 0.000 1.197 57 K HN 1.220 nan 8.250 nan 0.000 0.441 58 A N 1.935 124.736 122.820 -0.033 0.000 2.488 58 A HA 0.592 4.925 4.320 0.022 0.000 0.298 58 A C -2.747 174.821 177.584 -0.026 0.000 1.044 58 A CA -1.585 50.432 52.037 -0.032 0.000 0.693 58 A CB 0.919 19.894 19.000 -0.043 0.000 1.272 58 A HN 0.484 nan 8.150 nan 0.000 0.402 59 P HA 0.290 nan 4.420 nan 0.000 0.261 59 P C -0.826 176.459 177.300 -0.025 0.000 1.183 59 P CA 0.264 63.350 63.100 -0.022 0.000 0.761 59 P CB 0.304 31.991 31.700 -0.021 0.000 0.785 60 L N 5.134 126.343 121.223 -0.024 0.000 2.372 60 L HA 0.487 4.839 4.340 0.022 0.000 0.273 60 L C -1.556 175.297 176.870 -0.028 0.000 0.989 60 L CA -0.385 54.440 54.840 -0.024 0.000 0.841 60 L CB 0.867 42.914 42.059 -0.019 0.000 1.225 60 L HN 0.129 nan 8.230 nan 0.000 0.414 61 L N 3.208 124.412 121.223 -0.031 0.000 2.331 61 L HA 0.566 4.919 4.340 0.022 0.000 0.275 61 L C 0.204 177.040 176.870 -0.056 0.000 1.022 61 L CA -0.615 54.198 54.840 -0.045 0.000 0.812 61 L CB 1.775 43.807 42.059 -0.044 0.000 1.257 61 L HN 0.680 nan 8.230 nan 0.000 0.435 62 E N 2.458 122.601 120.200 -0.095 0.000 2.360 62 E HA 0.373 4.736 4.350 0.022 0.000 0.269 62 E C -1.318 175.195 176.600 -0.146 0.000 1.022 62 E CA -0.402 55.920 56.400 -0.131 0.000 0.887 62 E CB 0.938 30.511 29.700 -0.212 0.000 0.990 62 E HN 0.382 nan 8.360 nan 0.000 0.426 63 L N 4.877 126.072 121.223 -0.047 0.000 2.661 63 L HA 0.336 4.689 4.340 0.022 0.000 0.263 63 L C -2.098 174.885 176.870 0.189 0.000 0.956 63 L CA -0.518 54.352 54.840 0.049 0.000 0.918 63 L CB 1.892 43.965 42.059 0.023 0.000 1.280 63 L HN 0.586 nan 8.230 nan 0.000 0.416 64 D N 3.847 124.488 120.400 0.401 0.000 2.414 64 D HA 0.224 4.877 4.640 0.022 0.000 0.232 64 D C 0.253 176.594 176.300 0.067 0.000 1.070 64 D CA -0.159 54.011 54.000 0.284 0.000 0.839 64 D CB 2.079 43.148 40.800 0.448 0.000 1.079 64 D HN 0.334 nan 8.370 nan 0.000 0.521 65 V N 4.115 123.961 119.914 -0.113 0.000 3.573 65 V HA -0.032 4.101 4.120 0.022 0.000 0.270 65 V C 1.655 177.658 176.094 -0.150 0.000 1.221 65 V CA 1.056 63.303 62.300 -0.089 0.000 1.163 65 V CB -0.273 31.486 31.823 -0.106 0.000 0.847 65 V HN 0.589 nan 8.190 nan 0.000 0.468 66 Q N -0.247 119.385 119.800 -0.279 0.000 2.403 66 Q HA 0.069 4.422 4.340 0.022 0.000 0.203 66 Q C 0.479 176.389 176.000 -0.150 0.000 0.932 66 Q CA 0.038 55.621 55.803 -0.366 0.000 0.945 66 Q CB 0.087 28.565 28.738 -0.433 0.000 1.045 66 Q HN 0.563 nan 8.270 nan 0.000 0.511 67 N N 1.349 119.950 118.700 -0.165 0.000 2.462 67 N HA -0.005 4.748 4.740 0.022 0.000 0.242 67 N C 0.697 176.129 175.510 -0.131 0.000 1.010 67 N CA -0.037 52.856 53.050 -0.263 0.000 0.939 67 N CB 0.747 38.773 38.487 -0.770 0.000 1.127 67 N HN -0.031 nan 8.380 nan 0.000 0.509 68 E N 1.783 121.945 120.200 -0.063 0.000 2.085 68 E HA -0.227 4.135 4.350 0.022 0.000 0.194 68 E C 0.983 177.578 176.600 -0.009 0.000 0.994 68 E CA 1.081 57.479 56.400 -0.003 0.000 0.801 68 E CB 0.193 29.898 29.700 0.008 0.000 0.743 68 E HN 0.702 nan 8.360 nan 0.000 0.453 69 E N -0.130 120.043 120.200 -0.046 0.000 2.070 69 E HA -0.208 4.155 4.350 0.022 0.000 0.197 69 E C 1.987 178.637 176.600 0.083 0.000 1.004 69 E CA 1.252 57.649 56.400 -0.004 0.000 0.805 69 E CB -0.176 29.514 29.700 -0.018 0.000 0.744 69 E HN 0.561 nan 8.360 nan 0.000 0.451 70 H N 0.054 119.132 119.070 0.014 0.000 2.321 70 H HA -0.096 4.473 4.556 0.021 0.000 0.300 70 H C 2.482 177.813 175.328 0.005 0.000 1.087 70 H CA 0.890 56.944 56.048 0.009 0.000 1.319 70 H CB -0.056 29.713 29.762 0.013 0.000 1.379 70 H HN 0.093 nan 8.280 nan 0.000 0.501 71 L N 0.766 122.059 121.223 0.117 0.000 1.990 71 L HA -0.249 4.104 4.340 0.022 0.000 0.213 71 L C 3.000 179.894 176.870 0.041 0.000 1.072 71 L CA 0.959 55.835 54.840 0.060 0.000 0.755 71 L CB -0.627 41.464 42.059 0.053 0.000 0.889 71 L HN 0.341 nan 8.230 nan 0.000 0.432 72 A N 0.260 123.105 122.820 0.043 0.000 1.940 72 A HA -0.302 4.031 4.320 0.022 0.000 0.221 72 A C 2.459 180.061 177.584 0.030 0.000 1.190 72 A CA 2.752 54.809 52.037 0.033 0.000 0.647 72 A CB -0.865 18.154 19.000 0.032 0.000 0.821 72 A HN 0.578 nan 8.150 nan 0.000 0.457 73 S N -0.535 115.190 115.700 0.042 0.000 2.446 73 S HA 0.084 4.567 4.470 0.022 0.000 0.225 73 S C 1.756 176.366 174.600 0.017 0.000 1.016 73 S CA 0.691 58.909 58.200 0.031 0.000 0.943 73 S CB -0.596 62.626 63.200 0.038 0.000 0.786 73 S HN 0.437 nan 8.310 nan 0.000 0.508 74 L N 1.557 122.792 121.223 0.020 0.000 2.064 74 L HA -0.363 3.990 4.340 0.022 0.000 0.234 74 L C 2.996 179.860 176.870 -0.010 0.000 1.103 74 L CA 2.088 56.928 54.840 0.001 0.000 0.824 74 L CB -0.911 41.142 42.059 -0.008 0.000 0.919 74 L HN 0.497 nan 8.230 nan 0.000 0.447 75 A N -0.592 122.222 122.820 -0.011 0.000 1.908 75 A HA -0.156 4.177 4.320 0.022 0.000 0.218 75 A C 2.245 179.823 177.584 -0.009 0.000 1.181 75 A CA 1.846 53.873 52.037 -0.015 0.000 0.627 75 A CB -1.350 17.641 19.000 -0.014 0.000 0.818 75 A HN 0.588 nan 8.150 nan 0.000 0.445 76 G N -0.034 108.764 108.800 -0.003 0.000 2.679 76 G HA2 -0.324 3.649 3.960 0.022 0.000 0.217 76 G HA3 -0.324 3.649 3.960 0.022 0.000 0.217 76 G C 1.670 176.567 174.900 -0.006 0.000 1.267 76 G CA 1.132 46.231 45.100 -0.001 0.000 0.799 76 G HN 0.598 nan 8.290 nan 0.000 0.606 77 R N -0.182 120.313 120.500 -0.008 0.000 2.117 77 R HA -0.084 4.269 4.340 0.022 0.000 0.243 77 R C 2.607 178.898 176.300 -0.015 0.000 1.143 77 R CA 1.319 57.410 56.100 -0.014 0.000 0.968 77 R CB -0.811 29.478 30.300 -0.019 0.000 0.863 77 R HN 0.337 nan 8.270 nan 0.000 0.444 78 V N 1.179 121.083 119.914 -0.016 0.000 2.358 78 V HA -0.223 3.910 4.120 0.022 0.000 0.246 78 V C 2.489 178.574 176.094 -0.015 0.000 1.047 78 V CA 2.322 64.611 62.300 -0.018 0.000 1.035 78 V CB -0.690 31.119 31.823 -0.023 0.000 0.658 78 V HN 0.539 nan 8.190 nan 0.000 0.452 79 T N -2.028 112.519 114.554 -0.012 0.000 2.777 79 T HA -0.203 4.160 4.350 0.022 0.000 0.266 79 T C 1.743 176.438 174.700 -0.007 0.000 1.040 79 T CA 1.229 63.325 62.100 -0.008 0.000 1.141 79 T CB -0.371 68.494 68.868 -0.005 0.000 0.868 79 T HN 0.442 nan 8.240 nan 0.000 0.444 80 E N 1.560 121.756 120.200 -0.008 0.000 2.136 80 E HA -0.206 4.157 4.350 0.022 0.000 0.202 80 E C 2.264 178.858 176.600 -0.009 0.000 1.019 80 E CA 1.673 58.068 56.400 -0.008 0.000 0.819 80 E CB -0.261 29.433 29.700 -0.010 0.000 0.739 80 E HN 0.695 nan 8.360 nan 0.000 0.458 81 A N 0.219 123.032 122.820 -0.012 0.000 2.197 81 A HA 0.097 4.429 4.320 0.022 0.000 0.210 81 A C 1.857 179.433 177.584 -0.012 0.000 1.180 81 A CA 0.077 52.106 52.037 -0.013 0.000 0.846 81 A CB 0.067 19.057 19.000 -0.016 0.000 0.884 81 A HN 0.325 nan 8.150 nan 0.000 0.487 82 I N -5.302 115.262 120.570 -0.011 0.000 4.154 82 I HA 0.570 4.753 4.170 0.022 0.000 0.334 82 I C 0.742 176.855 176.117 -0.007 0.000 1.371 82 I CA 0.211 61.505 61.300 -0.009 0.000 1.110 82 I CB 0.395 38.389 38.000 -0.010 0.000 1.085 82 I HN 0.334 nan 8.210 nan 0.000 0.398 83 G N 1.747 110.544 108.800 -0.006 0.000 2.712 83 G HA2 0.200 4.173 3.960 0.022 0.000 0.683 83 G HA3 0.200 4.173 3.960 0.022 0.000 0.683 83 G C -0.632 174.267 174.900 -0.003 0.000 1.320 83 G CA -0.408 44.689 45.100 -0.004 0.000 0.847 83 G HN 0.864 nan 8.290 nan 0.000 0.553 84 A N -0.971 121.848 122.820 -0.001 0.000 2.311 84 A HA 0.988 5.321 4.320 0.022 0.000 0.334 84 A C 1.653 179.238 177.584 0.001 0.000 1.139 84 A CA 1.089 53.126 52.037 -0.000 0.000 0.830 84 A CB 1.091 20.091 19.000 0.000 0.000 1.234 84 A HN 2.967 nan 8.150 nan 0.000 0.483 85 G N 0.315 109.117 108.800 0.003 0.000 2.203 85 G HA2 -0.261 3.712 3.960 0.022 0.000 0.263 85 G HA3 -0.261 3.712 3.960 0.022 0.000 0.263 85 G C -0.075 174.827 174.900 0.003 0.000 1.012 85 G CA 0.763 45.866 45.100 0.004 0.000 0.749 85 G HN 0.892 nan 8.290 nan 0.000 0.512 86 N N 0.265 118.967 118.700 0.002 0.000 2.442 86 N HA 0.400 5.153 4.740 0.022 0.000 0.274 86 N C -0.160 175.350 175.510 0.000 0.000 1.002 86 N CA -0.777 52.273 53.050 0.001 0.000 0.910 86 N CB 1.025 39.511 38.487 -0.001 0.000 1.244 86 N HN 0.214 nan 8.380 nan 0.000 0.492 87 K N 1.952 122.353 120.400 0.002 0.000 2.221 87 K HA 0.462 4.795 4.320 0.022 0.000 0.243 87 K C -0.438 176.160 176.600 -0.004 0.000 0.968 87 K CA -0.834 55.453 56.287 -0.000 0.000 0.846 87 K CB 1.908 34.412 32.500 0.007 0.000 1.141 87 K HN 0.227 nan 8.250 nan 0.000 0.434 88 L N 1.605 122.821 121.223 -0.011 0.000 2.426 88 L HA 0.039 4.392 4.340 0.022 0.000 0.271 88 L C 0.893 177.756 176.870 -0.011 0.000 1.169 88 L CA 0.205 55.036 54.840 -0.014 0.000 0.836 88 L CB 0.424 42.467 42.059 -0.026 0.000 1.112 88 L HN 0.662 nan 8.230 nan 0.000 0.465 89 D N 1.429 121.825 120.400 -0.006 0.000 2.389 89 D HA 0.185 4.838 4.640 0.022 0.000 0.206 89 D C 0.579 176.880 176.300 0.001 0.000 1.055 89 D CA 0.323 54.322 54.000 -0.001 0.000 0.856 89 D CB 1.354 42.156 40.800 0.004 0.000 0.957 89 D HN 0.674 nan 8.370 nan 0.000 0.509 90 G N -0.012 108.786 108.800 -0.002 0.000 2.682 90 G HA2 0.531 4.504 3.960 0.022 0.000 0.290 90 G HA3 0.531 4.504 3.960 0.022 0.000 0.290 90 G C -1.662 173.235 174.900 -0.006 0.000 1.425 90 G CA -0.400 44.701 45.100 0.003 0.000 0.807 90 G HN -0.043 nan 8.290 nan 0.000 0.482 91 V N -0.576 119.342 119.914 0.006 0.000 2.882 91 V HA 0.475 4.608 4.120 0.022 0.000 0.295 91 V C -0.919 175.206 176.094 0.051 0.000 1.273 91 V CA -0.626 61.676 62.300 0.004 0.000 0.949 91 V CB 1.877 33.676 31.823 -0.040 0.000 1.071 91 V HN 0.746 nan 8.190 nan 0.000 0.432 92 V N 3.811 123.765 119.914 0.066 0.000 2.407 92 V HA 0.416 4.549 4.120 0.022 0.000 0.291 92 V C -0.474 175.724 176.094 0.173 0.000 1.018 92 V CA -0.640 61.733 62.300 0.122 0.000 0.842 92 V CB 1.527 33.408 31.823 0.097 0.000 0.996 92 V HN 0.906 nan 8.190 nan 0.000 0.426 93 H N 3.698 122.848 119.070 0.135 0.000 2.820 93 H HA 0.362 4.931 4.556 0.022 0.000 0.278 93 H C 0.294 175.704 175.328 0.138 0.000 1.142 93 H CA -0.059 56.087 56.048 0.164 0.000 1.346 93 H CB 1.197 31.156 29.762 0.329 0.000 1.438 93 H HN 0.599 nan 8.280 nan 0.000 0.473 94 S N 6.602 122.517 115.700 0.358 0.000 2.457 94 S HA 0.387 4.870 4.470 0.022 0.000 0.237 94 S C -0.220 174.531 174.600 0.251 0.000 1.213 94 S CA -0.579 57.767 58.200 0.244 0.000 1.218 94 S CB -0.754 62.542 63.200 0.160 0.000 0.922 94 S HN 0.562 nan 8.310 nan 0.000 0.488 95 I N 1.454 122.268 120.570 0.407 0.000 2.474 95 I HA 0.710 4.893 4.170 0.022 0.000 0.294 95 I C 0.477 176.759 176.117 0.274 0.000 1.005 95 I CA -0.698 60.778 61.300 0.294 0.000 1.113 95 I CB 2.148 40.290 38.000 0.237 0.000 1.289 95 I HN 0.435 nan 8.210 nan 0.000 0.436 96 G N 4.696 113.607 108.800 0.185 0.000 2.623 96 G HA2 0.726 4.699 3.960 0.022 0.000 0.290 96 G HA3 0.726 4.699 3.960 0.022 0.000 0.290 96 G C -2.113 172.911 174.900 0.207 0.000 1.437 96 G CA -0.424 44.778 45.100 0.169 0.000 0.798 96 G HN 0.415 nan 8.290 nan 0.000 0.488 97 F N -0.258 119.693 119.950 0.001 0.000 2.725 97 F HA 0.743 5.284 4.527 0.023 0.000 0.311 97 F C -1.663 174.118 175.800 -0.032 0.000 1.121 97 F CA -0.883 57.105 58.000 -0.021 0.000 0.978 97 F CB 2.266 41.235 39.000 -0.052 0.000 1.274 97 F HN 0.682 nan 8.300 nan 0.000 0.440 98 M N 6.843 125.660 119.600 -1.305 0.000 2.294 98 M HA 0.487 4.980 4.480 0.022 0.000 0.280 98 M C -2.805 172.812 176.300 -1.138 0.000 1.085 98 M CA -1.875 52.871 55.300 -0.924 0.000 0.969 98 M CB 2.084 34.423 32.600 -0.435 0.000 1.770 98 M HN 0.221 nan 8.290 nan 0.000 0.485 99 P HA -0.014 nan 4.420 nan 0.000 0.263 99 P C 0.266 177.449 177.300 -0.195 0.000 1.175 99 P CA 0.208 63.158 63.100 -0.251 0.000 0.761 99 P CB 0.505 32.168 31.700 -0.062 0.000 0.794 100 Q N 1.602 121.336 119.800 -0.110 0.000 2.268 100 Q HA -0.228 4.124 4.340 0.022 0.000 0.213 100 Q C 1.757 177.739 176.000 -0.029 0.000 0.995 100 Q CA 2.134 57.905 55.803 -0.054 0.000 0.901 100 Q CB -0.696 28.038 28.738 -0.007 0.000 0.921 100 Q HN 0.508 nan 8.270 nan 0.000 0.421 101 T N -0.668 113.868 114.554 -0.031 0.000 2.737 101 T HA -0.151 4.212 4.350 0.022 0.000 0.269 101 T C 1.388 176.092 174.700 0.007 0.000 1.040 101 T CA 1.479 63.569 62.100 -0.017 0.000 1.142 101 T CB -0.292 68.550 68.868 -0.043 0.000 0.861 101 T HN 0.554 nan 8.240 nan 0.000 0.456 102 G N -0.627 108.163 108.800 -0.016 0.000 2.985 102 G HA2 0.383 4.356 3.960 0.022 0.000 0.209 102 G HA3 0.383 4.356 3.960 0.022 0.000 0.209 102 G C 0.292 175.299 174.900 0.179 0.000 1.165 102 G CA -0.090 45.075 45.100 0.110 0.000 0.776 102 G HN 0.385 nan 8.290 nan 0.000 0.541 103 M N -1.631 118.013 119.600 0.073 0.000 2.788 103 M HA 0.627 5.120 4.480 0.022 0.000 0.291 103 M C 1.155 177.495 176.300 0.066 0.000 1.213 103 M CA 0.656 55.987 55.300 0.053 0.000 0.768 103 M CB 1.408 33.989 32.600 -0.032 0.000 1.766 103 M HN 0.366 nan 8.290 nan 0.000 0.460 104 G N 0.979 109.817 108.800 0.063 0.000 2.652 104 G HA2 -0.315 3.658 3.960 0.022 0.000 0.318 104 G HA3 -0.315 3.658 3.960 0.022 0.000 0.318 104 G C 0.252 175.190 174.900 0.063 0.000 1.295 104 G CA 0.996 46.131 45.100 0.058 0.000 0.999 104 G HN 0.829 nan 8.290 nan 0.000 0.548 105 I N 1.806 122.407 120.570 0.051 0.000 3.427 105 I HA 0.157 4.340 4.170 0.022 0.000 0.288 105 I C 1.011 177.161 176.117 0.054 0.000 1.249 105 I CA -0.135 61.193 61.300 0.047 0.000 1.421 105 I CB -0.484 37.538 38.000 0.037 0.000 1.086 105 I HN 0.276 nan 8.210 nan 0.000 0.448 106 N N 4.409 123.145 118.700 0.060 0.000 2.301 106 N HA 0.001 4.754 4.740 0.022 0.000 0.267 106 N C -2.174 173.392 175.510 0.093 0.000 1.304 106 N CA -0.226 52.866 53.050 0.069 0.000 0.851 106 N CB -0.215 38.310 38.487 0.063 0.000 1.070 106 N HN 0.112 nan 8.380 nan 0.000 0.483 107 P HA -0.049 nan 4.420 nan 0.000 0.269 107 P C 0.847 178.245 177.300 0.164 0.000 1.217 107 P CA -0.240 62.924 63.100 0.108 0.000 0.783 107 P CB 0.530 32.296 31.700 0.109 0.000 0.898 108 F N 1.445 121.361 119.950 -0.057 0.000 2.113 108 F HA -0.112 4.425 4.527 0.018 0.000 0.297 108 F C 1.840 177.788 175.800 0.247 0.000 1.103 108 F CA 1.447 59.430 58.000 -0.028 0.000 1.248 108 F CB -0.603 38.178 39.000 -0.365 0.000 0.999 108 F HN 0.050 nan 8.300 nan 0.000 0.475 109 F N 0.522 120.638 119.950 0.276 0.000 2.546 109 F HA -0.082 4.451 4.527 0.010 0.000 0.298 109 F C 1.750 177.613 175.800 0.105 0.000 1.120 109 F CA 0.737 58.847 58.000 0.184 0.000 1.456 109 F CB -1.023 38.082 39.000 0.175 0.000 1.088 109 F HN 0.006 nan 8.300 nan 0.000 0.572 110 D N -0.165 120.385 120.400 0.252 0.000 2.339 110 D HA 0.167 4.820 4.640 0.022 0.000 0.217 110 D C 0.924 177.262 176.300 0.064 0.000 1.050 110 D CA 0.181 54.267 54.000 0.143 0.000 0.856 110 D CB -0.133 40.737 40.800 0.118 0.000 0.922 110 D HN 0.050 nan 8.370 nan 0.000 0.518 111 A N 2.587 125.429 122.820 0.036 0.000 2.451 111 A HA 0.378 4.711 4.320 0.022 0.000 0.266 111 A C -2.028 175.455 177.584 -0.169 0.000 1.119 111 A CA -0.836 51.124 52.037 -0.129 0.000 0.786 111 A CB 0.055 18.855 19.000 -0.334 0.000 1.061 111 A HN -0.045 nan 8.150 nan 0.000 0.503 112 P HA 0.111 nan 4.420 nan 0.000 0.281 112 P C 0.212 177.425 177.300 -0.145 0.000 1.249 112 P CA -0.328 62.716 63.100 -0.093 0.000 0.810 112 P CB 0.634 32.303 31.700 -0.052 0.000 1.008 113 Y N 2.502 122.673 120.300 -0.215 0.000 2.256 113 Y HA -0.231 4.331 4.550 0.020 0.000 0.288 113 Y C 2.500 178.287 175.900 -0.189 0.000 1.155 113 Y CA 2.285 60.238 58.100 -0.245 0.000 1.203 113 Y CB -1.031 37.324 38.460 -0.175 0.000 0.980 113 Y HN 0.484 nan 8.280 nan 0.000 0.530 114 A N -0.148 122.563 122.820 -0.182 0.000 1.940 114 A HA -0.229 4.104 4.320 0.022 0.000 0.219 114 A C 2.029 179.460 177.584 -0.255 0.000 1.176 114 A CA 2.062 53.971 52.037 -0.214 0.000 0.631 114 A CB -0.807 18.136 19.000 -0.095 0.000 0.814 114 A HN 0.488 nan 8.150 nan 0.000 0.446 115 D N -0.465 119.795 120.400 -0.233 0.000 2.097 115 D HA -0.099 4.554 4.640 0.022 0.000 0.195 115 D C 2.099 178.223 176.300 -0.295 0.000 0.989 115 D CA 1.487 55.364 54.000 -0.206 0.000 0.827 115 D CB -0.315 40.376 40.800 -0.182 0.000 0.966 115 D HN 0.217 nan 8.370 nan 0.000 0.456 116 V N 0.248 119.869 119.914 -0.489 0.000 2.323 116 V HA -0.193 3.940 4.120 0.022 0.000 0.244 116 V C 2.562 178.370 176.094 -0.478 0.000 1.041 116 V CA 1.505 63.483 62.300 -0.538 0.000 1.025 116 V CB -0.608 30.742 31.823 -0.789 0.000 0.656 116 V HN 0.156 nan 8.190 nan 0.000 0.451 117 S N -0.408 114.802 115.700 -0.816 0.000 2.390 117 S HA -0.408 4.075 4.470 0.022 0.000 0.234 117 S C 2.125 176.605 174.600 -0.200 0.000 1.063 117 S CA 2.702 60.553 58.200 -0.582 0.000 1.108 117 S CB -0.389 62.426 63.200 -0.640 0.000 0.975 117 S HN 0.623 nan 8.310 nan 0.000 0.442 118 K N -0.023 120.288 120.400 -0.149 0.000 2.063 118 K HA -0.094 4.239 4.320 0.022 0.000 0.208 118 K C 2.119 178.763 176.600 0.073 0.000 1.048 118 K CA 1.583 57.869 56.287 -0.003 0.000 0.928 118 K CB -0.796 31.720 32.500 0.027 0.000 0.713 118 K HN 0.416 nan 8.250 nan 0.000 0.442 119 G N 0.986 109.795 108.800 0.016 0.000 2.404 119 G HA2 -0.208 3.765 3.960 0.022 0.000 0.215 119 G HA3 -0.208 3.765 3.960 0.022 0.000 0.215 119 G C 1.496 176.442 174.900 0.077 0.000 1.174 119 G CA 0.988 46.110 45.100 0.037 0.000 0.780 119 G HN 0.282 nan 8.290 nan 0.000 0.537 120 I N -0.204 120.398 120.570 0.053 0.000 2.252 120 I HA -0.142 4.041 4.170 0.022 0.000 0.245 120 I C 2.574 178.809 176.117 0.197 0.000 1.102 120 I CA 1.053 62.418 61.300 0.108 0.000 1.385 120 I CB -0.267 37.783 38.000 0.083 0.000 1.064 120 I HN 0.146 nan 8.210 nan 0.000 0.414 121 H N 1.491 120.588 119.070 0.046 0.000 2.319 121 H HA -0.151 4.417 4.556 0.021 0.000 0.299 121 H C 2.122 177.530 175.328 0.134 0.000 1.092 121 H CA 1.988 58.072 56.048 0.059 0.000 1.302 121 H CB -0.169 29.562 29.762 -0.052 0.000 1.373 121 H HN 0.284 nan 8.280 nan 0.000 0.497 122 I N -0.574 120.121 120.570 0.207 0.000 2.584 122 I HA -0.111 4.072 4.170 0.022 0.000 0.255 122 I C 1.643 177.886 176.117 0.210 0.000 1.145 122 I CA 1.012 62.377 61.300 0.108 0.000 1.462 122 I CB -0.001 38.019 38.000 0.032 0.000 1.102 122 I HN 0.084 nan 8.210 nan 0.000 0.433 123 S N -0.091 115.734 115.700 0.208 0.000 2.557 123 S HA 0.497 4.980 4.470 0.022 0.000 0.223 123 S C 0.801 175.497 174.600 0.159 0.000 0.969 123 S CA 0.412 58.718 58.200 0.177 0.000 0.927 123 S CB 0.690 63.953 63.200 0.105 0.000 0.806 123 S HN 0.503 nan 8.310 nan 0.000 0.489 124 A N 0.040 123.004 122.820 0.240 0.000 1.717 124 A HA 0.328 4.661 4.320 0.022 0.000 0.130 124 A C 0.974 178.732 177.584 0.291 0.000 1.521 124 A CA -0.099 52.064 52.037 0.211 0.000 2.623 124 A CB -0.969 18.144 19.000 0.188 0.000 2.723 124 A HN 0.194 nan 8.150 nan 0.000 1.296 125 Y N 2.767 123.170 120.300 0.171 0.000 2.096 125 Y HA -0.355 4.208 4.550 0.021 0.000 0.276 125 Y C 2.786 178.814 175.900 0.213 0.000 1.209 125 Y CA 3.311 61.504 58.100 0.155 0.000 1.137 125 Y CB -0.016 38.504 38.460 0.100 0.000 0.956 125 Y HN 0.424 nan 8.280 nan 0.000 0.506 126 S N -1.139 114.788 115.700 0.378 0.000 2.419 126 S HA -0.279 4.204 4.470 0.022 0.000 0.233 126 S C 1.655 176.362 174.600 0.178 0.000 1.016 126 S CA 1.179 59.521 58.200 0.237 0.000 0.974 126 S CB -1.086 62.224 63.200 0.183 0.000 0.786 126 S HN 0.659 nan 8.310 nan 0.000 0.492 127 Y N 2.718 123.200 120.300 0.303 0.000 2.207 127 Y HA -0.149 4.414 4.550 0.022 0.000 0.287 127 Y C 2.478 178.419 175.900 0.068 0.000 1.156 127 Y CA 0.863 59.180 58.100 0.362 0.000 1.182 127 Y CB -0.717 37.888 38.460 0.242 0.000 0.979 127 Y HN 0.299 nan 8.280 nan 0.000 0.521 128 A N -0.969 121.829 122.820 -0.037 0.000 1.898 128 A HA -0.075 4.258 4.320 0.022 0.000 0.214 128 A C 2.351 179.770 177.584 -0.275 0.000 1.183 128 A CA 1.393 53.306 52.037 -0.206 0.000 0.622 128 A CB -1.009 17.826 19.000 -0.275 0.000 0.824 128 A HN 0.489 nan 8.150 nan 0.000 0.444 129 S N 0.127 115.636 115.700 -0.319 0.000 2.353 129 S HA -0.270 4.213 4.470 0.022 0.000 0.222 129 S C 2.001 176.523 174.600 -0.131 0.000 1.035 129 S CA 1.846 59.953 58.200 -0.154 0.000 1.025 129 S CB -0.608 62.597 63.200 0.009 0.000 0.902 129 S HN 0.469 nan 8.310 nan 0.000 0.440 130 M N 1.560 121.071 119.600 -0.148 0.000 2.195 130 M HA -0.150 4.343 4.480 0.022 0.000 0.260 130 M C 2.219 178.392 176.300 -0.212 0.000 1.066 130 M CA 1.643 56.837 55.300 -0.177 0.000 1.089 130 M CB -0.416 32.049 32.600 -0.225 0.000 1.377 130 M HN 0.496 nan 8.290 nan 0.000 0.411 131 A N -0.476 122.183 122.820 -0.268 0.000 1.903 131 A HA -0.138 4.195 4.320 0.022 0.000 0.213 131 A C 2.043 179.503 177.584 -0.206 0.000 1.185 131 A CA 1.509 53.386 52.037 -0.266 0.000 0.628 131 A CB -0.610 18.204 19.000 -0.309 0.000 0.830 131 A HN 0.503 nan 8.150 nan 0.000 0.446 132 K N 0.179 120.484 120.400 -0.157 0.000 2.059 132 K HA -0.214 4.119 4.320 0.022 0.000 0.212 132 K C 2.048 178.591 176.600 -0.095 0.000 1.050 132 K CA 1.716 57.940 56.287 -0.104 0.000 0.927 132 K CB -0.374 32.087 32.500 -0.066 0.000 0.714 132 K HN 0.343 nan 8.250 nan 0.000 0.447 133 A N 0.731 123.498 122.820 -0.089 0.000 1.930 133 A HA -0.043 4.290 4.320 0.022 0.000 0.217 133 A C 2.007 179.534 177.584 -0.095 0.000 1.175 133 A CA 1.230 53.226 52.037 -0.069 0.000 0.627 133 A CB -0.203 18.769 19.000 -0.047 0.000 0.815 133 A HN 0.368 nan 8.150 nan 0.000 0.443 134 L N -1.288 119.852 121.223 -0.138 0.000 2.609 134 L HA 0.201 4.554 4.340 0.022 0.000 0.230 134 L C 2.027 178.777 176.870 -0.201 0.000 1.087 134 L CA -0.063 54.693 54.840 -0.139 0.000 0.874 134 L CB -0.096 41.889 42.059 -0.124 0.000 1.114 134 L HN 0.261 nan 8.230 nan 0.000 0.488 135 L N 0.698 121.729 121.223 -0.320 0.000 2.083 135 L HA -0.127 4.226 4.340 0.022 0.000 0.209 135 L C -0.269 176.296 176.870 -0.509 0.000 1.083 135 L CA 1.418 55.903 54.840 -0.592 0.000 0.752 135 L CB -1.495 39.948 42.059 -1.026 0.000 0.899 135 L HN 0.231 nan 8.230 nan 0.000 0.433 136 P HA -0.175 nan 4.420 nan 0.000 0.218 136 P C 1.078 178.387 177.300 0.015 0.000 1.148 136 P CA 1.406 64.507 63.100 0.003 0.000 0.822 136 P CB -0.167 31.546 31.700 0.022 0.000 0.784 137 I N -4.172 116.375 120.570 -0.040 0.000 3.478 137 I HA 0.453 4.636 4.170 0.022 0.000 0.347 137 I C -0.381 175.716 176.117 -0.034 0.000 1.443 137 I CA -0.324 60.964 61.300 -0.020 0.000 1.097 137 I CB -0.498 37.490 38.000 -0.020 0.000 1.598 137 I HN -0.143 nan 8.210 nan 0.000 0.474 138 M N 2.121 121.699 119.600 -0.035 0.000 2.457 138 M HA 0.479 4.972 4.480 0.022 0.000 0.300 138 M C -1.026 175.286 176.300 0.019 0.000 1.141 138 M CA -0.519 54.760 55.300 -0.036 0.000 0.901 138 M CB 2.157 34.695 32.600 -0.104 0.000 1.687 138 M HN 0.213 nan 8.290 nan 0.000 0.449 139 N N 2.992 121.704 118.700 0.020 0.000 2.476 139 N HA 0.512 5.265 4.740 0.022 0.000 0.275 139 N C -2.608 172.929 175.510 0.045 0.000 1.190 139 N CA -1.045 52.026 53.050 0.035 0.000 0.977 139 N CB 0.468 38.966 38.487 0.018 0.000 1.200 139 N HN 0.396 nan 8.380 nan 0.000 0.515 140 P HA 0.008 nan 4.420 nan 0.000 0.267 140 P C 0.667 177.978 177.300 0.018 0.000 1.201 140 P CA 0.487 63.608 63.100 0.036 0.000 0.775 140 P CB 0.180 31.892 31.700 0.020 0.000 0.854 141 G N 0.350 109.158 108.800 0.013 0.000 2.203 141 G HA2 -0.138 3.835 3.960 0.022 0.000 0.263 141 G HA3 -0.138 3.835 3.960 0.022 0.000 0.263 141 G C 0.572 175.471 174.900 -0.001 0.000 1.012 141 G CA 0.132 45.230 45.100 -0.003 0.000 0.749 141 G HN 0.910 nan 8.290 nan 0.000 0.512 142 G N -1.561 107.245 108.800 0.010 0.000 2.642 142 G HA2 0.820 4.793 3.960 0.022 0.000 0.291 142 G HA3 0.820 4.793 3.960 0.022 0.000 0.291 142 G C -0.271 174.637 174.900 0.014 0.000 1.345 142 G CA 0.381 45.487 45.100 0.009 0.000 1.043 142 G HN 1.337 nan 8.290 nan 0.000 0.528 143 S N -1.539 114.169 115.700 0.013 0.000 2.535 143 S HA 0.585 5.068 4.470 0.022 0.000 0.272 143 S C -1.326 173.289 174.600 0.026 0.000 1.149 143 S CA -0.709 57.506 58.200 0.026 0.000 0.888 143 S CB 0.922 64.144 63.200 0.038 0.000 1.110 143 S HN 0.499 nan 8.310 nan 0.000 0.463 144 I N 3.071 123.669 120.570 0.046 0.000 2.608 144 I HA 0.696 4.878 4.170 0.022 0.000 0.295 144 I C -1.020 175.192 176.117 0.158 0.000 1.049 144 I CA -1.065 60.275 61.300 0.067 0.000 1.063 144 I CB 2.162 40.163 38.000 0.003 0.000 1.248 144 I HN 0.352 nan 8.210 nan 0.000 0.424 145 V N 3.196 123.232 119.914 0.204 0.000 2.733 145 V HA 0.770 4.903 4.120 0.022 0.000 0.306 145 V C 0.051 176.315 176.094 0.284 0.000 1.084 145 V CA -0.382 62.038 62.300 0.200 0.000 0.905 145 V CB 2.056 33.953 31.823 0.123 0.000 1.010 145 V HN 0.979 nan 8.190 nan 0.000 0.424 146 G N 3.618 112.520 108.800 0.170 0.000 2.630 146 G HA2 0.723 4.696 3.960 0.022 0.000 0.296 146 G HA3 0.723 4.696 3.960 0.022 0.000 0.296 146 G C -1.180 173.676 174.900 -0.074 0.000 1.285 146 G CA -0.864 44.265 45.100 0.048 0.000 0.958 146 G HN 0.368 nan 8.290 nan 0.000 0.479 147 M N 1.705 121.262 119.600 -0.071 0.000 2.129 147 M HA 0.368 4.861 4.480 0.022 0.000 0.348 147 M C -0.947 175.329 176.300 -0.040 0.000 1.116 147 M CA -1.092 54.194 55.300 -0.024 0.000 1.022 147 M CB 0.898 33.522 32.600 0.039 0.000 1.599 147 M HN 0.569 nan 8.290 nan 0.000 0.449 148 D N 1.998 122.380 120.400 -0.031 0.000 2.272 148 D HA 0.590 5.243 4.640 0.022 0.000 0.247 148 D C -1.792 174.587 176.300 0.132 0.000 0.990 148 D CA -0.187 53.820 54.000 0.013 0.000 0.931 148 D CB 1.472 42.226 40.800 -0.078 0.000 1.195 148 D HN 0.368 nan 8.370 nan 0.000 0.477 149 F N 1.843 121.797 119.950 0.008 0.000 2.507 149 F HA 0.249 4.788 4.527 0.020 0.000 0.328 149 F C -0.732 175.078 175.800 0.017 0.000 1.136 149 F CA -1.146 56.833 58.000 -0.035 0.000 0.930 149 F CB 1.332 40.246 39.000 -0.144 0.000 1.166 149 F HN 0.159 nan 8.300 nan 0.000 0.436 150 D N 7.993 128.152 120.400 -0.402 0.000 2.451 150 D HA 0.088 4.741 4.640 0.022 0.000 0.254 150 D C -2.009 174.187 176.300 -0.173 0.000 1.204 150 D CA -1.343 52.579 54.000 -0.129 0.000 0.896 150 D CB 1.130 41.934 40.800 0.007 0.000 1.136 150 D HN 0.344 nan 8.370 nan 0.000 0.499 151 P HA 0.116 nan 4.420 nan 0.000 0.269 151 P C 0.452 177.762 177.300 0.018 0.000 1.478 151 P CA -0.199 62.925 63.100 0.040 0.000 1.045 151 P CB 0.226 32.007 31.700 0.135 0.000 1.512 152 S N -0.074 115.623 115.700 -0.004 0.000 2.399 152 S HA -0.075 4.408 4.470 0.022 0.000 0.231 152 S C 1.066 175.641 174.600 -0.042 0.000 1.022 152 S CA 0.868 59.057 58.200 -0.018 0.000 0.983 152 S CB -0.370 62.806 63.200 -0.039 0.000 0.803 152 S HN 0.266 nan 8.310 nan 0.000 0.480 153 R N 0.535 120.999 120.500 -0.060 0.000 2.589 153 R HA 0.686 5.039 4.340 0.022 0.000 0.293 153 R C -0.144 176.121 176.300 -0.060 0.000 0.963 153 R CA -0.319 55.739 56.100 -0.070 0.000 0.905 153 R CB 1.268 31.513 30.300 -0.092 0.000 1.144 153 R HN 0.247 nan 8.270 nan 0.000 0.459 154 A N 3.489 126.264 122.820 -0.075 0.000 2.366 154 A HA 0.542 4.875 4.320 0.022 0.000 0.250 154 A C 0.136 177.683 177.584 -0.062 0.000 1.099 154 A CA 0.002 51.987 52.037 -0.087 0.000 0.794 154 A CB 0.315 19.223 19.000 -0.153 0.000 1.056 154 A HN 0.834 nan 8.150 nan 0.000 0.499 155 M N -0.640 118.934 119.600 -0.043 0.000 2.949 155 M HA 0.642 5.135 4.480 0.022 0.000 0.270 155 M C -3.140 173.162 176.300 0.003 0.000 1.221 155 M CA -1.513 53.785 55.300 -0.004 0.000 0.818 155 M CB 1.527 34.159 32.600 0.054 0.000 1.635 155 M HN 0.453 nan 8.290 nan 0.000 0.492 156 P HA 0.626 nan 4.420 nan 0.000 0.283 156 P C 0.280 177.633 177.300 0.089 0.000 1.271 156 P CA 0.678 63.793 63.100 0.025 0.000 0.841 156 P CB 1.665 33.373 31.700 0.012 0.000 1.122 157 A N 0.253 123.125 122.820 0.086 0.000 3.310 157 A HA -0.364 3.969 4.320 0.022 0.000 0.240 157 A C 1.745 179.448 177.584 0.197 0.000 0.530 157 A CA 2.032 54.142 52.037 0.121 0.000 1.129 157 A CB -3.145 15.921 19.000 0.109 0.000 1.333 157 A HN 0.659 nan 8.150 nan 0.000 0.674 158 Y N 1.394 121.740 120.300 0.078 0.000 2.497 158 Y HA -0.192 4.370 4.550 0.020 0.000 0.292 158 Y C 1.647 177.615 175.900 0.114 0.000 1.137 158 Y CA 1.099 59.261 58.100 0.103 0.000 1.285 158 Y CB -0.035 38.536 38.460 0.186 0.000 0.991 158 Y HN 0.699 nan 8.280 nan 0.000 0.556 159 N N -0.536 118.266 118.700 0.170 0.000 1.042 159 N HA -0.401 4.352 4.740 0.022 0.000 0.137 159 N C 0.764 176.381 175.510 0.179 0.000 0.519 159 N CA 2.303 55.453 53.050 0.165 0.000 0.886 159 N CB -1.594 37.051 38.487 0.263 0.000 1.432 159 N HN 0.497 nan 8.380 nan 0.000 0.550 160 W N 0.774 122.212 121.300 0.230 0.000 2.468 160 W HA 0.078 4.750 4.660 0.020 0.000 0.262 160 W C 2.724 179.203 176.519 -0.066 0.000 1.241 160 W CA 0.593 57.989 57.345 0.084 0.000 1.232 160 W CB -0.326 29.088 29.460 -0.077 0.000 1.124 160 W HN 0.408 nan 8.180 nan 0.000 0.597 161 M N 0.161 119.726 119.600 -0.059 0.000 2.296 161 M HA -0.124 4.369 4.480 0.022 0.000 0.265 161 M C 1.845 177.961 176.300 -0.306 0.000 1.064 161 M CA 1.780 56.860 55.300 -0.366 0.000 1.109 161 M CB -0.666 31.436 32.600 -0.829 0.000 1.396 161 M HN -0.193 nan 8.290 nan 0.000 0.430 162 T N -0.583 113.919 114.554 -0.086 0.000 2.746 162 T HA -0.109 4.254 4.350 0.022 0.000 0.267 162 T C 1.803 176.610 174.700 0.179 0.000 1.039 162 T CA 1.743 63.998 62.100 0.258 0.000 1.142 162 T CB -0.574 68.453 68.868 0.264 0.000 0.866 162 T HN 0.249 nan 8.240 nan 0.000 0.444 163 V N 1.717 121.728 119.914 0.162 0.000 2.407 163 V HA -0.131 4.002 4.120 0.022 0.000 0.248 163 V C 2.897 179.110 176.094 0.198 0.000 1.055 163 V CA 1.568 63.989 62.300 0.202 0.000 1.049 163 V CB -1.178 30.841 31.823 0.327 0.000 0.662 163 V HN 0.540 nan 8.190 nan 0.000 0.455 164 A N -0.661 122.262 122.820 0.172 0.000 1.969 164 A HA -0.151 4.181 4.320 0.022 0.000 0.218 164 A C 2.268 179.925 177.584 0.121 0.000 1.169 164 A CA 1.320 53.438 52.037 0.135 0.000 0.635 164 A CB -0.300 18.754 19.000 0.089 0.000 0.810 164 A HN 0.413 nan 8.150 nan 0.000 0.445 165 K N 0.166 120.649 120.400 0.139 0.000 2.228 165 K HA 0.025 4.358 4.320 0.022 0.000 0.202 165 K C 2.094 178.764 176.600 0.118 0.000 1.051 165 K CA 1.125 57.502 56.287 0.151 0.000 0.960 165 K CB -0.157 32.514 32.500 0.286 0.000 0.743 165 K HN 0.473 nan 8.250 nan 0.000 0.458 166 S N 1.251 117.027 115.700 0.127 0.000 2.371 166 S HA -0.072 4.411 4.470 0.022 0.000 0.224 166 S C 2.152 176.810 174.600 0.097 0.000 1.029 166 S CA 1.067 59.329 58.200 0.104 0.000 0.978 166 S CB -0.078 63.183 63.200 0.102 0.000 0.833 166 S HN 0.390 nan 8.310 nan 0.000 0.466 167 A N 1.567 124.453 122.820 0.110 0.000 1.930 167 A HA 0.053 4.386 4.320 0.022 0.000 0.217 167 A C 2.082 179.719 177.584 0.088 0.000 1.175 167 A CA 0.919 53.022 52.037 0.109 0.000 0.627 167 A CB -0.758 18.319 19.000 0.129 0.000 0.815 167 A HN 0.439 nan 8.150 nan 0.000 0.443 168 L N -0.117 121.143 121.223 0.062 0.000 2.013 168 L HA -0.263 4.090 4.340 0.022 0.000 0.212 168 L C 2.608 179.457 176.870 -0.035 0.000 1.073 168 L CA 2.177 57.013 54.840 -0.007 0.000 0.753 168 L CB -0.407 41.611 42.059 -0.069 0.000 0.890 168 L HN 0.556 nan 8.230 nan 0.000 0.432 169 E N -1.437 118.762 120.200 -0.003 0.000 2.150 169 E HA -0.189 4.174 4.350 0.022 0.000 0.193 169 E C 2.187 178.819 176.600 0.053 0.000 0.985 169 E CA 1.151 57.547 56.400 -0.007 0.000 0.814 169 E CB -0.064 29.645 29.700 0.016 0.000 0.752 169 E HN 0.382 nan 8.360 nan 0.000 0.466 170 S N 0.524 116.283 115.700 0.098 0.000 2.335 170 S HA -0.121 4.361 4.470 0.022 0.000 0.216 170 S C 2.234 176.995 174.600 0.268 0.000 1.032 170 S CA 0.927 59.233 58.200 0.177 0.000 1.000 170 S CB -0.218 63.073 63.200 0.151 0.000 0.928 170 S HN 0.076 nan 8.310 nan 0.000 0.434 171 V N 2.938 122.971 119.914 0.197 0.000 2.242 171 V HA -0.342 3.791 4.120 0.022 0.000 0.257 171 V C 2.333 178.578 176.094 0.252 0.000 1.073 171 V CA 2.558 64.993 62.300 0.225 0.000 1.058 171 V CB -1.385 30.543 31.823 0.175 0.000 0.664 171 V HN 0.699 nan 8.190 nan 0.000 0.451 172 N N 0.701 119.472 118.700 0.117 0.000 2.137 172 N HA -0.250 4.503 4.740 0.022 0.000 0.190 172 N C 1.786 177.384 175.510 0.145 0.000 1.017 172 N CA 2.127 55.230 53.050 0.088 0.000 0.859 172 N CB -0.238 38.162 38.487 -0.144 0.000 1.002 172 N HN 0.635 nan 8.380 nan 0.000 0.428 173 R N -1.659 118.910 120.500 0.115 0.000 2.240 173 R HA 0.094 4.447 4.340 0.022 0.000 0.203 173 R C 1.540 177.777 176.300 -0.105 0.000 1.011 173 R CA 0.614 56.719 56.100 0.007 0.000 1.007 173 R CB -0.351 29.915 30.300 -0.057 0.000 0.911 173 R HN 0.218 nan 8.270 nan 0.000 0.468 174 F N 0.818 120.810 119.950 0.069 0.000 2.128 174 F HA -0.111 4.429 4.527 0.021 0.000 0.295 174 F C 2.339 178.182 175.800 0.072 0.000 1.100 174 F CA 1.017 59.055 58.000 0.064 0.000 1.260 174 F CB -0.299 38.736 39.000 0.057 0.000 1.009 174 F HN -0.267 nan 8.300 nan 0.000 0.476 175 V N 0.005 120.060 119.914 0.235 0.000 2.392 175 V HA -0.334 3.799 4.120 0.022 0.000 0.249 175 V C 2.536 178.695 176.094 0.108 0.000 1.059 175 V CA 1.698 64.096 62.300 0.163 0.000 1.051 175 V CB -1.311 30.627 31.823 0.192 0.000 0.658 175 V HN 0.374 nan 8.190 nan 0.000 0.455 176 A N 0.256 123.135 122.820 0.098 0.000 1.908 176 A HA -0.266 4.067 4.320 0.022 0.000 0.218 176 A C 2.346 179.949 177.584 0.032 0.000 1.181 176 A CA 2.039 54.111 52.037 0.057 0.000 0.627 176 A CB -0.491 18.529 19.000 0.033 0.000 0.818 176 A HN 0.552 nan 8.150 nan 0.000 0.445 177 R N -0.488 120.008 120.500 -0.007 0.000 2.096 177 R HA -0.101 4.252 4.340 0.022 0.000 0.235 177 R C 2.043 178.374 176.300 0.052 0.000 1.127 177 R CA 1.344 57.436 56.100 -0.013 0.000 0.968 177 R CB -0.239 30.018 30.300 -0.072 0.000 0.861 177 R HN 0.496 nan 8.270 nan 0.000 0.440 178 E N 0.825 121.079 120.200 0.090 0.000 2.047 178 E HA -0.096 4.267 4.350 0.022 0.000 0.191 178 E C 2.061 178.789 176.600 0.214 0.000 0.987 178 E CA 1.322 57.807 56.400 0.142 0.000 0.799 178 E CB -0.324 29.455 29.700 0.131 0.000 0.752 178 E HN 0.328 nan 8.360 nan 0.000 0.449 179 A N 0.878 123.786 122.820 0.147 0.000 2.131 179 A HA -0.079 4.254 4.320 0.022 0.000 0.220 179 A C 2.230 179.941 177.584 0.211 0.000 1.158 179 A CA 1.705 53.834 52.037 0.154 0.000 0.665 179 A CB -0.674 18.355 19.000 0.049 0.000 0.795 179 A HN 0.298 nan 8.150 nan 0.000 0.460 180 G N -0.628 108.258 108.800 0.144 0.000 2.838 180 G HA2 0.034 4.007 3.960 0.022 0.000 0.210 180 G HA3 0.034 4.007 3.960 0.022 0.000 0.210 180 G C 1.382 176.319 174.900 0.062 0.000 1.153 180 G CA 0.463 45.615 45.100 0.087 0.000 0.778 180 G HN 0.604 nan 8.290 nan 0.000 0.539 181 K N -0.194 120.240 120.400 0.057 0.000 2.283 181 K HA -0.039 4.293 4.320 0.022 0.000 0.202 181 K C 1.152 177.634 176.600 -0.195 0.000 1.048 181 K CA 0.835 57.066 56.287 -0.094 0.000 0.948 181 K CB -0.171 32.210 32.500 -0.198 0.000 0.742 181 K HN 0.444 nan 8.250 nan 0.000 0.458 182 Y N 0.091 120.387 120.300 -0.005 0.000 2.466 182 Y HA 0.209 4.772 4.550 0.022 0.000 0.272 182 Y C 1.373 177.268 175.900 -0.009 0.000 1.169 182 Y CA 0.055 58.151 58.100 -0.007 0.000 1.285 182 Y CB 0.404 38.859 38.460 -0.009 0.000 1.078 182 Y HN 0.198 nan 8.280 nan 0.000 0.523 183 G N 0.577 109.440 108.800 0.105 0.000 2.179 183 G HA2 -0.264 3.709 3.960 0.022 0.000 0.257 183 G HA3 -0.264 3.709 3.960 0.022 0.000 0.257 183 G C -0.225 174.716 174.900 0.067 0.000 1.010 183 G CA 0.323 45.461 45.100 0.064 0.000 0.736 183 G HN 0.160 nan 8.290 nan 0.000 0.513 184 V N -0.090 119.879 119.914 0.092 0.000 2.532 184 V HA 0.646 4.779 4.120 0.022 0.000 0.295 184 V C 0.866 176.988 176.094 0.047 0.000 1.041 184 V CA -0.808 61.526 62.300 0.055 0.000 0.926 184 V CB 1.623 33.464 31.823 0.030 0.000 0.992 184 V HN 0.409 nan 8.190 nan 0.000 0.457 185 R N 1.739 122.261 120.500 0.037 0.000 2.532 185 R HA 0.714 5.067 4.340 0.022 0.000 0.272 185 R C -0.328 176.007 176.300 0.059 0.000 1.032 185 R CA -0.189 55.937 56.100 0.044 0.000 1.089 185 R CB 1.563 31.886 30.300 0.038 0.000 1.098 185 R HN 0.751 nan 8.270 nan 0.000 0.526 186 S N 1.064 116.812 115.700 0.080 0.000 2.614 186 S HA 0.543 5.026 4.470 0.022 0.000 0.275 186 S C -1.604 173.069 174.600 0.120 0.000 1.161 186 S CA -0.788 57.497 58.200 0.141 0.000 0.969 186 S CB 0.603 63.910 63.200 0.178 0.000 1.059 186 S HN 0.709 nan 8.310 nan 0.000 0.482 187 N N 2.171 120.945 118.700 0.122 0.000 2.591 187 N HA 0.629 5.382 4.740 0.022 0.000 0.263 187 N C -1.960 173.545 175.510 -0.009 0.000 1.308 187 N CA -0.764 52.310 53.050 0.040 0.000 0.837 187 N CB 1.005 39.513 38.487 0.034 0.000 1.548 187 N HN 0.351 nan 8.380 nan 0.000 0.493 188 L N 0.674 121.843 121.223 -0.089 0.000 2.304 188 L HA 0.661 5.014 4.340 0.022 0.000 0.268 188 L C -0.645 176.150 176.870 -0.125 0.000 1.010 188 L CA -0.935 53.822 54.840 -0.138 0.000 0.813 188 L CB 1.752 43.687 42.059 -0.206 0.000 1.315 188 L HN 0.354 nan 8.230 nan 0.000 0.445 189 V N 1.474 121.321 119.914 -0.112 0.000 2.357 189 V HA 0.524 4.657 4.120 0.022 0.000 0.281 189 V C 0.057 176.078 176.094 -0.123 0.000 1.015 189 V CA -1.028 61.209 62.300 -0.105 0.000 0.827 189 V CB 1.361 33.173 31.823 -0.019 0.000 1.018 189 V HN 0.836 nan 8.190 nan 0.000 0.432 190 A N 4.654 127.317 122.820 -0.261 0.000 2.473 190 A HA 0.690 5.023 4.320 0.022 0.000 0.282 190 A C 0.700 178.247 177.584 -0.061 0.000 1.163 190 A CA 0.463 52.378 52.037 -0.203 0.000 0.827 190 A CB -0.029 18.676 19.000 -0.491 0.000 1.098 190 A HN 1.174 nan 8.150 nan 0.000 0.515 191 A N 2.831 125.669 122.820 0.030 0.000 2.295 191 A HA 0.758 5.091 4.320 0.022 0.000 0.318 191 A C 0.838 178.384 177.584 -0.063 0.000 1.134 191 A CA 0.050 52.108 52.037 0.036 0.000 0.827 191 A CB 0.524 19.582 19.000 0.096 0.000 1.136 191 A HN 1.409 nan 8.150 nan 0.000 0.493 192 G N 0.086 108.642 108.800 -0.406 0.000 2.616 192 G HA2 0.533 4.506 3.960 0.022 0.000 0.268 192 G HA3 0.533 4.506 3.960 0.022 0.000 0.268 192 G C -2.759 171.750 174.900 -0.650 0.000 1.213 192 G CA -1.250 43.155 45.100 -1.158 0.000 0.926 192 G HN 0.540 nan 8.290 nan 0.000 0.523 193 P HA 0.395 nan 4.420 nan 0.000 0.278 193 P C -0.523 176.803 177.300 0.044 0.000 1.238 193 P CA -0.153 62.711 63.100 -0.393 0.000 0.794 193 P CB 1.266 32.674 31.700 -0.486 0.000 0.955 194 I N 1.595 122.158 120.570 -0.012 0.000 2.656 194 I HA 0.296 4.479 4.170 0.022 0.000 0.292 194 I C 0.279 176.394 176.117 -0.004 0.000 1.144 194 I CA -1.056 60.266 61.300 0.037 0.000 1.038 194 I CB 2.718 40.758 38.000 0.068 0.000 1.244 194 I HN 0.197 nan 8.210 nan 0.000 0.420 195 R N 3.863 124.359 120.500 -0.007 0.000 2.387 195 R HA 0.239 4.592 4.340 0.022 0.000 0.321 195 R C -0.347 175.955 176.300 0.004 0.000 1.174 195 R CA 0.234 56.328 56.100 -0.010 0.000 1.002 195 R CB -0.104 30.186 30.300 -0.018 0.000 1.028 195 R HN 0.765 nan 8.270 nan 0.000 0.482 196 T N -0.254 114.301 114.554 0.003 0.000 2.903 196 T HA 0.303 4.666 4.350 0.022 0.000 0.299 196 T C 0.871 175.575 174.700 0.005 0.000 1.093 196 T CA -1.030 61.076 62.100 0.011 0.000 1.002 196 T CB 1.155 70.040 68.868 0.027 0.000 1.127 196 T HN 0.324 nan 8.240 nan 0.000 0.488 197 L N 1.105 122.334 121.223 0.010 0.000 2.418 197 L HA 0.263 4.616 4.340 0.022 0.000 0.218 197 L C 2.131 179.016 176.870 0.025 0.000 1.125 197 L CA 0.387 55.234 54.840 0.012 0.000 0.835 197 L CB -0.648 41.415 42.059 0.007 0.000 0.953 197 L HN 0.929 nan 8.230 nan 0.000 0.454 198 A N 0.096 122.937 122.820 0.035 0.000 3.046 198 A HA 0.126 4.459 4.320 0.022 0.000 0.259 198 A C 1.188 178.777 177.584 0.009 0.000 1.843 198 A CA 0.595 52.654 52.037 0.037 0.000 1.451 198 A CB -0.295 18.740 19.000 0.059 0.000 1.025 198 A HN 0.456 nan 8.150 nan 0.000 0.625 199 M N -1.461 118.139 119.600 0.000 0.000 1.550 199 M HA 0.010 4.503 4.480 0.022 0.000 0.181 199 M C 0.767 177.065 176.300 -0.004 0.000 1.127 199 M CA 0.655 55.945 55.300 -0.017 0.000 0.795 199 M CB -0.045 32.534 32.600 -0.034 0.000 1.653 199 M HN 0.336 nan 8.290 nan 0.000 0.622 200 S N 1.622 117.322 115.700 0.001 0.000 2.660 200 S HA 0.234 4.716 4.470 0.022 0.000 0.223 200 S C 1.192 175.800 174.600 0.014 0.000 0.963 200 S CA 0.624 58.828 58.200 0.007 0.000 0.932 200 S CB -0.215 62.988 63.200 0.005 0.000 0.775 200 S HN 0.524 nan 8.310 nan 0.000 0.531 201 A N 2.106 124.936 122.820 0.017 0.000 1.991 201 A HA 0.223 4.556 4.320 0.022 0.000 0.217 201 A C 1.549 179.137 177.584 0.007 0.000 1.487 201 A CA 0.656 52.706 52.037 0.021 0.000 0.603 201 A CB -0.858 18.163 19.000 0.035 0.000 1.112 201 A HN 0.261 nan 8.150 nan 0.000 0.492 202 I N -1.756 118.810 120.570 -0.005 0.000 3.802 202 I HA -0.347 3.836 4.170 0.022 0.000 0.157 202 I C 1.858 177.982 176.117 0.012 0.000 0.619 202 I CA 2.427 63.724 61.300 -0.005 0.000 1.108 202 I CB -1.173 36.828 38.000 0.001 0.000 0.942 202 I HN 0.305 nan 8.210 nan 0.000 0.259 203 V N -2.071 117.853 119.914 0.016 0.000 3.264 203 V HA 0.501 4.634 4.120 0.022 0.000 0.262 203 V C 0.595 176.702 176.094 0.022 0.000 1.616 203 V CA 0.783 63.097 62.300 0.024 0.000 1.033 203 V CB 0.707 32.550 31.823 0.033 0.000 0.865 203 V HN 1.177 nan 8.190 nan 0.000 0.420 204 G N 1.057 109.867 108.800 0.018 0.000 3.341 204 G HA2 0.000 3.973 3.960 0.022 0.000 0.374 204 G HA3 0.000 3.973 3.960 0.022 0.000 0.374 204 G C 0.227 175.137 174.900 0.017 0.000 0.885 204 G CA -0.045 45.065 45.100 0.015 0.000 0.740 204 G HN 1.271 nan 8.290 nan 0.000 0.390 205 G N 1.563 110.374 108.800 0.018 0.000 2.457 205 G HA2 0.679 4.652 3.960 0.022 0.000 0.316 205 G HA3 0.679 4.652 3.960 0.022 0.000 0.316 205 G C 1.260 176.170 174.900 0.015 0.000 1.030 205 G CA 1.351 46.460 45.100 0.016 0.000 1.073 205 G HN 2.462 nan 8.290 nan 0.000 0.430 206 A N 2.433 125.262 122.820 0.015 0.000 2.766 206 A HA -0.238 4.095 4.320 0.022 0.000 0.287 206 A C 1.295 178.889 177.584 0.016 0.000 1.383 206 A CA 1.095 53.141 52.037 0.015 0.000 0.996 206 A CB -1.676 17.332 19.000 0.013 0.000 0.935 206 A HN 1.093 nan 8.150 nan 0.000 0.605 207 L N -0.876 120.358 121.223 0.018 0.000 3.272 207 L HA 0.275 4.628 4.340 0.022 0.000 0.312 207 L C 1.441 178.324 176.870 0.021 0.000 1.180 207 L CA 1.829 56.681 54.840 0.020 0.000 1.192 207 L CB -0.785 41.287 42.059 0.021 0.000 1.558 207 L HN 1.033 nan 8.230 nan 0.000 0.409 208 G N -0.114 108.698 108.800 0.019 0.000 1.775 208 G HA2 -0.087 3.886 3.960 0.022 0.000 0.059 208 G HA3 -0.087 3.886 3.960 0.022 0.000 0.059 208 G C 0.372 175.281 174.900 0.016 0.000 1.152 208 G CA 0.110 45.221 45.100 0.019 0.000 1.107 208 G HN 0.179 nan 8.290 nan 0.000 0.323 209 E N -0.437 119.773 120.200 0.016 0.000 5.235 209 E HA -0.275 4.088 4.350 0.022 0.000 0.181 209 E C 1.652 178.261 176.600 0.015 0.000 1.139 209 E CA 2.406 58.815 56.400 0.014 0.000 1.955 209 E CB -1.249 28.459 29.700 0.013 0.000 1.828 209 E HN 0.706 nan 8.360 nan 0.000 0.385 210 E N 0.741 120.951 120.200 0.017 0.000 2.352 210 E HA -0.187 4.176 4.350 0.022 0.000 0.203 210 E C 1.280 177.893 176.600 0.021 0.000 1.024 210 E CA 1.750 58.161 56.400 0.018 0.000 0.842 210 E CB -0.297 29.414 29.700 0.019 0.000 0.753 210 E HN 0.395 nan 8.360 nan 0.000 0.508 211 A N -0.201 122.631 122.820 0.020 0.000 2.387 211 A HA 0.405 4.738 4.320 0.022 0.000 0.234 211 A C 1.973 179.569 177.584 0.020 0.000 1.253 211 A CA 0.544 52.594 52.037 0.021 0.000 0.894 211 A CB -0.084 18.929 19.000 0.021 0.000 0.963 211 A HN 0.332 nan 8.150 nan 0.000 0.508 212 G N 0.424 109.234 108.800 0.018 0.000 2.434 212 G HA2 0.062 4.035 3.960 0.022 0.000 0.214 212 G HA3 0.062 4.035 3.960 0.022 0.000 0.214 212 G C 1.749 176.662 174.900 0.022 0.000 1.202 212 G CA 1.276 46.386 45.100 0.018 0.000 0.788 212 G HN 0.740 nan 8.290 nan 0.000 0.539 213 A N 0.329 123.163 122.820 0.023 0.000 1.970 213 A HA -0.322 4.010 4.320 0.022 0.000 0.227 213 A C 2.132 179.736 177.584 0.034 0.000 1.568 213 A CA 2.730 54.783 52.037 0.027 0.000 0.813 213 A CB -0.994 18.020 19.000 0.024 0.000 0.833 213 A HN 0.387 nan 8.150 nan 0.000 0.492 214 Q N -0.158 119.662 119.800 0.034 0.000 2.576 214 Q HA 0.150 4.503 4.340 0.022 0.000 0.219 214 Q C 0.975 177.002 176.000 0.044 0.000 0.976 214 Q CA 0.939 56.768 55.803 0.043 0.000 0.977 214 Q CB -0.510 28.254 28.738 0.042 0.000 0.988 214 Q HN 0.755 nan 8.270 nan 0.000 0.555 215 I N -2.132 118.461 120.570 0.039 0.000 3.739 215 I HA -0.052 4.130 4.170 0.022 0.000 0.272 215 I C 2.027 178.172 176.117 0.047 0.000 1.167 215 I CA 0.005 61.327 61.300 0.037 0.000 1.386 215 I CB 0.007 38.020 38.000 0.022 0.000 1.490 215 I HN 0.096 nan 8.210 nan 0.000 0.452 216 Q N 1.152 120.977 119.800 0.042 0.000 2.062 216 Q HA -0.263 4.090 4.340 0.022 0.000 0.209 216 Q C 2.238 178.277 176.000 0.066 0.000 0.996 216 Q CA 2.215 58.047 55.803 0.048 0.000 0.859 216 Q CB -0.152 28.609 28.738 0.037 0.000 0.920 216 Q HN 0.433 nan 8.270 nan 0.000 0.415 217 L N 0.084 121.345 121.223 0.063 0.000 2.141 217 L HA -0.183 4.170 4.340 0.022 0.000 0.209 217 L C 2.378 179.311 176.870 0.105 0.000 1.094 217 L CA 0.352 55.235 54.840 0.073 0.000 0.763 217 L CB -0.307 41.787 42.059 0.057 0.000 0.908 217 L HN 0.329 nan 8.230 nan 0.000 0.437 218 L N 0.002 121.292 121.223 0.112 0.000 2.017 218 L HA -0.246 4.107 4.340 0.022 0.000 0.208 218 L C 2.455 179.453 176.870 0.214 0.000 1.073 218 L CA 1.890 56.829 54.840 0.166 0.000 0.745 218 L CB -0.485 41.647 42.059 0.121 0.000 0.894 218 L HN 0.280 nan 8.230 nan 0.000 0.432 219 E N -0.977 119.319 120.200 0.161 0.000 2.268 219 E HA -0.210 4.153 4.350 0.022 0.000 0.195 219 E C 1.805 178.528 176.600 0.204 0.000 0.995 219 E CA 1.001 57.515 56.400 0.189 0.000 0.836 219 E CB 0.108 29.879 29.700 0.118 0.000 0.763 219 E HN 0.692 nan 8.360 nan 0.000 0.491 220 E N -0.618 119.677 120.200 0.158 0.000 2.045 220 E HA -0.014 4.349 4.350 0.022 0.000 0.190 220 E C 1.997 178.681 176.600 0.139 0.000 0.968 220 E CA 0.475 56.951 56.400 0.127 0.000 0.813 220 E CB -0.273 29.478 29.700 0.085 0.000 0.780 220 E HN 0.323 nan 8.360 nan 0.000 0.455 221 G N 1.781 110.661 108.800 0.134 0.000 2.783 221 G HA2 -0.319 3.654 3.960 0.022 0.000 0.225 221 G HA3 -0.319 3.654 3.960 0.022 0.000 0.225 221 G C 1.193 176.167 174.900 0.123 0.000 1.191 221 G CA 1.205 46.373 45.100 0.114 0.000 0.774 221 G HN 0.352 nan 8.290 nan 0.000 0.632 222 W N 1.020 122.344 121.300 0.040 0.000 2.453 222 W HA 0.029 4.702 4.660 0.020 0.000 0.289 222 W C 2.206 178.776 176.519 0.085 0.000 1.215 222 W CA 1.306 58.660 57.345 0.015 0.000 1.297 222 W CB -0.309 29.137 29.460 -0.023 0.000 1.113 222 W HN 0.373 nan 8.180 nan 0.000 0.551 223 D N 0.092 120.727 120.400 0.391 0.000 2.144 223 D HA -0.236 4.416 4.640 0.022 0.000 0.199 223 D C 2.048 178.441 176.300 0.155 0.000 0.984 223 D CA 1.664 55.841 54.000 0.294 0.000 0.834 223 D CB -0.070 40.873 40.800 0.238 0.000 0.955 223 D HN 0.094 nan 8.370 nan 0.000 0.465 224 Q N -0.201 119.658 119.800 0.099 0.000 1.942 224 Q HA -0.090 4.263 4.340 0.022 0.000 0.203 224 Q C 2.326 178.327 176.000 0.001 0.000 0.987 224 Q CA 1.559 57.386 55.803 0.040 0.000 0.844 224 Q CB 0.049 28.801 28.738 0.024 0.000 0.911 224 Q HN 0.190 nan 8.270 nan 0.000 0.423 225 R N 0.062 120.527 120.500 -0.057 0.000 2.139 225 R HA -0.068 4.285 4.340 0.022 0.000 0.243 225 R C 0.453 176.695 176.300 -0.096 0.000 1.145 225 R CA 0.703 56.727 56.100 -0.127 0.000 0.976 225 R CB -0.435 29.700 30.300 -0.276 0.000 0.866 225 R HN 0.153 nan 8.270 nan 0.000 0.449 226 A N 2.311 125.115 122.820 -0.026 0.000 2.457 226 A HA 0.210 4.543 4.320 0.022 0.000 0.298 226 A C -1.739 175.885 177.584 0.067 0.000 1.288 226 A CA -1.262 50.802 52.037 0.045 0.000 0.956 226 A CB 0.348 19.483 19.000 0.224 0.000 1.135 226 A HN -0.022 nan 8.150 nan 0.000 0.535 227 P HA -0.213 nan 4.420 nan 0.000 0.217 227 P C 1.073 178.409 177.300 0.059 0.000 1.148 227 P CA 1.414 64.534 63.100 0.035 0.000 0.828 227 P CB -0.033 31.680 31.700 0.021 0.000 0.783 228 I N -5.989 114.635 120.570 0.090 0.000 3.875 228 I HA 0.424 4.607 4.170 0.022 0.000 0.329 228 I C 0.683 176.876 176.117 0.126 0.000 1.295 228 I CA -0.150 61.208 61.300 0.096 0.000 1.129 228 I CB -0.684 37.374 38.000 0.097 0.000 1.008 228 I HN -0.067 nan 8.210 nan 0.000 0.413 229 G N 1.274 110.174 108.800 0.167 0.000 2.712 229 G HA2 -0.235 3.738 3.960 0.022 0.000 0.686 229 G HA3 -0.235 3.738 3.960 0.022 0.000 0.686 229 G C -1.360 173.728 174.900 0.314 0.000 1.321 229 G CA -0.249 44.967 45.100 0.192 0.000 0.813 229 G HN 0.493 nan 8.290 nan 0.000 0.599 230 W N 2.779 124.141 121.300 0.105 0.000 3.211 230 W HA 0.555 5.229 4.660 0.022 0.000 0.335 230 W C -1.295 175.263 176.519 0.065 0.000 1.113 230 W CA -0.928 56.486 57.345 0.116 0.000 1.235 230 W CB 2.087 31.697 29.460 0.249 0.000 1.365 230 W HN 0.632 nan 8.180 nan 0.000 0.476 231 N N 5.612 123.898 118.700 -0.691 0.000 2.501 231 N HA 0.143 4.896 4.740 0.022 0.000 0.245 231 N C 0.722 175.836 175.510 -0.661 0.000 0.974 231 N CA -0.122 52.621 53.050 -0.511 0.000 0.941 231 N CB 1.119 39.373 38.487 -0.387 0.000 1.122 231 N HN 0.647 nan 8.380 nan 0.000 0.507 232 M N 2.740 122.173 119.600 -0.278 0.000 2.630 232 M HA 0.005 4.498 4.480 0.022 0.000 0.254 232 M C 0.394 176.617 176.300 -0.129 0.000 1.092 232 M CA 1.249 56.483 55.300 -0.109 0.000 1.087 232 M CB 0.237 32.868 32.600 0.052 0.000 1.453 232 M HN 0.297 nan 8.290 nan 0.000 0.509 233 K N -0.226 120.075 120.400 -0.166 0.000 2.387 233 K HA 0.042 4.375 4.320 0.022 0.000 0.198 233 K C -0.588 175.908 176.600 -0.173 0.000 1.022 233 K CA 0.036 56.248 56.287 -0.126 0.000 1.128 233 K CB 0.264 32.708 32.500 -0.094 0.000 0.853 233 K HN 0.116 nan 8.250 nan 0.000 0.523 234 D N -0.225 120.025 120.400 -0.251 0.000 2.336 234 D HA 0.229 4.882 4.640 0.022 0.000 0.248 234 D C 0.112 176.219 176.300 -0.321 0.000 1.326 234 D CA -0.365 53.459 54.000 -0.293 0.000 0.973 234 D CB 1.244 41.867 40.800 -0.294 0.000 1.255 234 D HN 0.014 nan 8.370 nan 0.000 0.558 235 A N 2.460 125.082 122.820 -0.330 0.000 2.167 235 A HA -0.032 4.301 4.320 0.022 0.000 0.214 235 A C 2.050 179.532 177.584 -0.170 0.000 1.151 235 A CA 1.465 53.374 52.037 -0.214 0.000 0.735 235 A CB -0.556 18.356 19.000 -0.148 0.000 0.802 235 A HN 0.593 nan 8.150 nan 0.000 0.467 236 T N -0.923 113.497 114.554 -0.222 0.000 2.833 236 T HA -0.051 4.311 4.350 0.022 0.000 0.269 236 T C -0.271 174.399 174.700 -0.049 0.000 1.054 236 T CA 1.487 63.524 62.100 -0.105 0.000 1.135 236 T CB -1.034 67.780 68.868 -0.091 0.000 0.869 236 T HN 0.353 nan 8.240 nan 0.000 0.466 237 P HA 0.006 nan 4.420 nan 0.000 0.218 237 P C 1.970 179.313 177.300 0.071 0.000 1.149 237 P CA 0.996 64.088 63.100 -0.012 0.000 0.817 237 P CB -0.382 31.281 31.700 -0.061 0.000 0.785 238 V N -1.131 118.840 119.914 0.094 0.000 2.548 238 V HA -0.092 4.041 4.120 0.022 0.000 0.249 238 V C 2.082 178.239 176.094 0.106 0.000 1.055 238 V CA 2.021 64.409 62.300 0.146 0.000 1.065 238 V CB -1.565 30.379 31.823 0.201 0.000 0.681 238 V HN 0.049 nan 8.190 nan 0.000 0.462 239 A N 0.440 123.314 122.820 0.089 0.000 1.930 239 A HA -0.122 4.211 4.320 0.022 0.000 0.217 239 A C 2.258 179.885 177.584 0.072 0.000 1.175 239 A CA 1.852 53.945 52.037 0.094 0.000 0.627 239 A CB -0.548 18.524 19.000 0.120 0.000 0.815 239 A HN 0.634 nan 8.150 nan 0.000 0.443 240 K N -0.804 119.629 120.400 0.055 0.000 2.211 240 K HA -0.062 4.271 4.320 0.022 0.000 0.203 240 K C 1.832 178.467 176.600 0.057 0.000 1.050 240 K CA 1.516 57.831 56.287 0.046 0.000 0.945 240 K CB -0.238 32.279 32.500 0.028 0.000 0.732 240 K HN 0.436 nan 8.250 nan 0.000 0.451 241 T N 0.859 115.454 114.554 0.069 0.000 2.851 241 T HA -0.054 4.309 4.350 0.022 0.000 0.262 241 T C 2.026 176.768 174.700 0.070 0.000 1.043 241 T CA 0.701 62.844 62.100 0.072 0.000 1.140 241 T CB -0.023 68.896 68.868 0.085 0.000 0.872 241 T HN -0.079 nan 8.240 nan 0.000 0.446 242 V N 1.203 121.160 119.914 0.072 0.000 2.287 242 V HA -0.235 3.898 4.120 0.022 0.000 0.248 242 V C 2.790 178.926 176.094 0.071 0.000 1.053 242 V CA 1.544 63.886 62.300 0.071 0.000 1.027 242 V CB -0.767 31.102 31.823 0.076 0.000 0.646 242 V HN 0.599 nan 8.190 nan 0.000 0.447 243 C N 0.055 119.396 119.300 0.068 0.000 2.422 243 C HA -0.057 4.415 4.460 0.022 0.000 0.279 243 C C 3.053 178.093 174.990 0.084 0.000 1.305 243 C CA 0.486 59.545 59.018 0.068 0.000 1.757 243 C CB -1.466 26.309 27.740 0.058 0.000 1.962 243 C HN 0.646 nan 8.230 nan 0.000 0.499 244 A N 0.547 123.419 122.820 0.086 0.000 1.883 244 A HA -0.182 4.151 4.320 0.022 0.000 0.217 244 A C 2.097 179.750 177.584 0.115 0.000 1.186 244 A CA 1.713 53.815 52.037 0.109 0.000 0.624 244 A CB -0.646 18.410 19.000 0.092 0.000 0.822 244 A HN 0.585 nan 8.150 nan 0.000 0.444 245 L N -0.746 120.531 121.223 0.089 0.000 2.046 245 L HA -0.170 4.183 4.340 0.022 0.000 0.208 245 L C 2.520 179.436 176.870 0.076 0.000 1.077 245 L CA 1.166 56.054 54.840 0.079 0.000 0.747 245 L CB -0.427 41.672 42.059 0.067 0.000 0.896 245 L HN 0.383 nan 8.230 nan 0.000 0.432 246 L N -0.732 120.535 121.223 0.074 0.000 2.187 246 L HA -0.161 4.192 4.340 0.022 0.000 0.213 246 L C 1.899 178.810 176.870 0.068 0.000 1.100 246 L CA 0.388 55.266 54.840 0.063 0.000 0.765 246 L CB -0.673 41.421 42.059 0.058 0.000 0.904 246 L HN 0.329 nan 8.230 nan 0.000 0.437 247 S N -0.269 115.491 115.700 0.101 0.000 2.612 247 S HA -0.095 4.388 4.470 0.022 0.000 0.253 247 S C 0.858 175.505 174.600 0.078 0.000 1.346 247 S CA 0.060 58.347 58.200 0.144 0.000 0.976 247 S CB 0.472 63.829 63.200 0.261 0.000 0.949 247 S HN 0.240 nan 8.310 nan 0.000 0.584 248 D N -0.303 120.103 120.400 0.009 0.000 2.349 248 D HA 0.082 4.735 4.640 0.022 0.000 0.214 248 D C 0.588 176.725 176.300 -0.272 0.000 1.063 248 D CA 0.287 54.183 54.000 -0.172 0.000 0.847 248 D CB -0.092 40.530 40.800 -0.298 0.000 0.933 248 D HN 0.682 nan 8.370 nan 0.000 0.513 249 W N 0.507 121.819 121.300 0.020 0.000 3.077 249 W HA 0.081 4.754 4.660 0.021 0.000 0.245 249 W C 0.522 177.055 176.519 0.022 0.000 1.316 249 W CA -0.007 57.350 57.345 0.020 0.000 1.537 249 W CB 0.426 29.898 29.460 0.020 0.000 1.131 249 W HN -0.152 nan 8.180 nan 0.000 0.695 250 L N 2.507 123.815 121.223 0.141 0.000 2.679 250 L HA 0.231 4.584 4.340 0.022 0.000 0.238 250 L C -1.546 175.346 176.870 0.036 0.000 1.330 250 L CA -1.083 53.814 54.840 0.095 0.000 0.935 250 L CB 0.018 42.137 42.059 0.099 0.000 1.243 250 L HN -0.119 nan 8.230 nan 0.000 0.484 251 P HA 0.055 nan 4.420 nan 0.000 0.249 251 P C 0.713 178.007 177.300 -0.011 0.000 1.229 251 P CA 0.408 63.489 63.100 -0.032 0.000 0.788 251 P CB 0.869 32.518 31.700 -0.085 0.000 1.072 252 A N -0.297 122.526 122.820 0.006 0.000 2.616 252 A HA 0.342 4.675 4.320 0.022 0.000 0.294 252 A C 0.511 178.107 177.584 0.020 0.000 1.091 252 A CA -0.047 51.996 52.037 0.010 0.000 0.971 252 A CB -0.295 18.710 19.000 0.009 0.000 1.222 252 A HN 0.205 nan 8.150 nan 0.000 0.521 253 T N -0.187 114.384 114.554 0.027 0.000 2.812 253 T HA 0.678 5.041 4.350 0.022 0.000 0.282 253 T C -0.484 174.234 174.700 0.030 0.000 0.990 253 T CA 0.082 62.201 62.100 0.031 0.000 0.960 253 T CB 1.212 70.105 68.868 0.042 0.000 0.948 253 T HN 0.237 nan 8.240 nan 0.000 0.438 254 T N 1.176 115.745 114.554 0.026 0.000 2.821 254 T HA 0.684 5.047 4.350 0.022 0.000 0.306 254 T C 0.895 175.606 174.700 0.019 0.000 1.313 254 T CA -0.207 61.910 62.100 0.028 0.000 1.012 254 T CB 1.105 69.987 68.868 0.024 0.000 1.298 254 T HN 1.617 nan 8.240 nan 0.000 0.502 255 G N 0.692 109.505 108.800 0.022 0.000 2.162 255 G HA2 -0.174 3.799 3.960 0.022 0.000 0.260 255 G HA3 -0.174 3.799 3.960 0.022 0.000 0.260 255 G C -0.289 174.615 174.900 0.006 0.000 0.976 255 G CA 0.467 45.572 45.100 0.007 0.000 0.655 255 G HN 0.880 nan 8.290 nan 0.000 0.533 256 D N -0.723 119.682 120.400 0.008 0.000 2.497 256 D HA 0.751 5.404 4.640 0.022 0.000 0.243 256 D C -0.133 176.147 176.300 -0.033 0.000 1.039 256 D CA -0.559 53.444 54.000 0.004 0.000 1.052 256 D CB 1.567 42.381 40.800 0.023 0.000 1.344 256 D HN 0.109 nan 8.370 nan 0.000 0.553 257 I N 2.056 122.597 120.570 -0.048 0.000 2.468 257 I HA 0.263 4.446 4.170 0.022 0.000 0.285 257 I C -0.763 175.218 176.117 -0.227 0.000 1.039 257 I CA -0.651 60.535 61.300 -0.190 0.000 1.074 257 I CB 1.694 39.554 38.000 -0.232 0.000 1.228 257 I HN 0.161 nan 8.210 nan 0.000 0.436 258 I N 6.684 127.119 120.570 -0.226 0.000 2.353 258 I HA 0.210 4.393 4.170 0.022 0.000 0.293 258 I C -0.667 175.245 176.117 -0.342 0.000 0.992 258 I CA -0.292 60.920 61.300 -0.146 0.000 1.268 258 I CB 0.608 38.599 38.000 -0.016 0.000 1.387 258 I HN 0.250 nan 8.210 nan 0.000 0.478 259 Y N 5.250 125.520 120.300 -0.050 0.000 2.518 259 Y HA 0.547 5.110 4.550 0.021 0.000 0.344 259 Y C 0.632 176.474 175.900 -0.097 0.000 0.982 259 Y CA -0.803 57.201 58.100 -0.159 0.000 1.234 259 Y CB 0.779 38.948 38.460 -0.486 0.000 1.114 259 Y HN 0.621 nan 8.280 nan 0.000 0.515 260 A N 2.745 125.601 122.820 0.060 0.000 3.175 260 A HA 0.242 4.575 4.320 0.022 0.000 0.289 260 A C 0.346 177.987 177.584 0.094 0.000 1.429 260 A CA -0.402 51.715 52.037 0.133 0.000 1.155 260 A CB -0.592 18.509 19.000 0.168 0.000 1.169 260 A HN 0.739 nan 8.150 nan 0.000 0.574 261 D N -0.327 120.046 120.400 -0.046 0.000 2.535 261 D HA 0.235 4.888 4.640 0.022 0.000 0.229 261 D C 0.870 177.080 176.300 -0.150 0.000 1.238 261 D CA 0.395 54.179 54.000 -0.358 0.000 0.824 261 D CB -0.343 40.426 40.800 -0.051 0.000 1.045 261 D HN 0.885 nan 8.370 nan 0.000 0.500 262 G N 0.180 109.084 108.800 0.173 0.000 2.147 262 G HA2 -0.110 3.863 3.960 0.022 0.000 0.244 262 G HA3 -0.110 3.863 3.960 0.022 0.000 0.244 262 G C 1.202 176.175 174.900 0.120 0.000 1.005 262 G CA 0.332 45.615 45.100 0.306 0.000 0.713 262 G HN 1.323 nan 8.290 nan 0.000 0.515 263 G N -0.946 107.871 108.800 0.029 0.000 2.269 263 G HA2 0.026 3.999 3.960 0.022 0.000 0.277 263 G HA3 0.026 3.999 3.960 0.022 0.000 0.277 263 G C 1.627 176.492 174.900 -0.059 0.000 1.008 263 G CA 1.421 46.510 45.100 -0.019 0.000 0.774 263 G HN 2.147 nan 8.290 nan 0.000 0.511 264 A N 0.367 123.098 122.820 -0.148 0.000 1.902 264 A HA -0.048 4.285 4.320 0.022 0.000 0.217 264 A C 2.102 179.500 177.584 -0.310 0.000 1.181 264 A CA 2.235 54.049 52.037 -0.371 0.000 0.623 264 A CB -0.636 17.791 19.000 -0.955 0.000 0.818 264 A HN 1.418 nan 8.150 nan 0.000 0.443 265 H N 0.867 119.710 119.070 -0.378 0.000 2.489 265 H HA -0.088 4.481 4.556 0.021 0.000 0.295 265 H C 1.587 176.720 175.328 -0.325 0.000 1.082 265 H CA 1.980 57.800 56.048 -0.379 0.000 1.295 265 H CB -1.669 27.868 29.762 -0.376 0.000 1.380 265 H HN 0.458 nan 8.280 nan 0.000 0.548 266 T N -2.171 112.429 114.554 0.077 0.000 3.160 266 T HA 0.077 4.440 4.350 0.022 0.000 0.257 266 T C 0.358 174.974 174.700 -0.140 0.000 1.147 266 T CA -0.196 61.821 62.100 -0.138 0.000 1.064 266 T CB 0.039 68.879 68.868 -0.047 0.000 0.949 266 T HN 0.213 nan 8.240 nan 0.000 0.526 267 Q N -0.020 119.688 119.800 -0.153 0.000 2.397 267 Q HA 0.534 4.887 4.340 0.022 0.000 0.275 267 Q C 0.141 176.040 176.000 -0.169 0.000 1.090 267 Q CA -0.647 55.070 55.803 -0.143 0.000 0.809 267 Q CB 2.336 30.996 28.738 -0.131 0.000 1.362 267 Q HN 0.244 nan 8.270 nan 0.000 0.431 268 L N 1.814 122.954 121.223 -0.139 0.000 2.362 268 L HA 0.343 4.696 4.340 0.022 0.000 0.204 268 L C 0.108 176.904 176.870 -0.123 0.000 1.060 268 L CA 0.978 55.736 54.840 -0.137 0.000 0.827 268 L CB 0.617 42.609 42.059 -0.112 0.000 1.027 268 L HN 0.650 nan 8.230 nan 0.000 0.474 269 L N 0.000 121.162 121.223 -0.101 0.000 2.949 269 L HA 0.000 4.353 4.340 0.022 0.000 0.249 269 L CA 0.000 54.784 54.840 -0.094 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