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 1enz_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHAIGFMPQT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.034 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 G N -0.913 107.911 108.800 0.039 0.000 2.327 3 G HA2 0.360 4.320 3.960 0.001 0.000 0.234 3 G HA3 0.360 4.320 3.960 0.001 0.000 0.234 3 G C 0.277 175.214 174.900 0.061 0.000 1.884 3 G CA 0.258 45.381 45.100 0.038 0.000 1.132 3 G HN 2.006 nan 8.290 nan 0.000 0.633 4 L N 0.299 121.562 121.223 0.067 0.000 2.149 4 L HA -0.146 4.194 4.340 0.001 0.000 0.223 4 L C 1.847 178.791 176.870 0.124 0.000 1.089 4 L CA 2.191 57.096 54.840 0.110 0.000 0.800 4 L CB 0.010 42.112 42.059 0.072 0.000 0.897 4 L HN 0.504 nan 8.230 nan 0.000 0.443 5 L N -0.246 121.024 121.223 0.078 0.000 3.094 5 L HA 0.280 4.621 4.340 0.001 0.000 0.254 5 L C -0.135 176.761 176.870 0.044 0.000 1.298 5 L CA -0.296 54.582 54.840 0.063 0.000 1.050 5 L CB -0.785 41.301 42.059 0.046 0.000 1.420 5 L HN 0.083 nan 8.230 nan 0.000 0.548 6 D N 1.018 121.447 120.400 0.049 0.000 2.493 6 D HA 0.209 4.849 4.640 0.001 0.000 0.240 6 D C 1.314 177.629 176.300 0.024 0.000 1.142 6 D CA 1.189 55.209 54.000 0.035 0.000 0.872 6 D CB 0.874 41.697 40.800 0.039 0.000 1.173 6 D HN 0.457 nan 8.370 nan 0.000 0.467 7 G N 3.190 111.999 108.800 0.016 0.000 2.390 7 G HA2 -0.273 3.687 3.960 0.001 0.000 0.299 7 G HA3 -0.273 3.687 3.960 0.001 0.000 0.299 7 G C 0.169 175.074 174.900 0.009 0.000 1.002 7 G CA 0.401 45.507 45.100 0.010 0.000 0.979 7 G HN 0.418 nan 8.290 nan 0.000 0.513 8 K N -0.381 120.025 120.400 0.010 0.000 2.203 8 K HA 0.478 4.799 4.320 0.001 0.000 0.251 8 K C 0.372 176.974 176.600 0.003 0.000 0.944 8 K CA -0.864 55.428 56.287 0.008 0.000 0.829 8 K CB 1.685 34.194 32.500 0.016 0.000 1.125 8 K HN 0.282 nan 8.250 nan 0.000 0.430 9 R N 2.501 123.001 120.500 -0.000 0.000 2.239 9 R HA 0.468 4.808 4.340 0.001 0.000 0.332 9 R C -0.194 176.103 176.300 -0.005 0.000 0.988 9 R CA -0.348 55.750 56.100 -0.004 0.000 0.859 9 R CB 0.620 30.916 30.300 -0.007 0.000 1.148 9 R HN 0.452 nan 8.270 nan 0.000 0.482 10 I N 4.491 125.059 120.570 -0.004 0.000 2.474 10 I HA 0.294 4.465 4.170 0.001 0.000 0.294 10 I C -0.702 175.411 176.117 -0.006 0.000 1.005 10 I CA -1.345 59.953 61.300 -0.002 0.000 1.113 10 I CB 1.903 39.905 38.000 0.003 0.000 1.289 10 I HN 0.280 nan 8.210 nan 0.000 0.436 11 L N 8.162 129.382 121.223 -0.004 0.000 2.313 11 L HA 0.641 4.981 4.340 0.001 0.000 0.283 11 L C -0.940 175.931 176.870 0.002 0.000 1.013 11 L CA -0.648 54.189 54.840 -0.005 0.000 0.816 11 L CB 1.458 43.513 42.059 -0.007 0.000 1.236 11 L HN 0.286 nan 8.230 nan 0.000 0.419 12 V N 3.853 123.766 119.914 -0.002 0.000 2.459 12 V HA 0.611 4.731 4.120 0.001 0.000 0.295 12 V C 0.456 176.553 176.094 0.006 0.000 1.029 12 V CA -0.386 61.917 62.300 0.004 0.000 0.874 12 V CB 1.313 33.130 31.823 -0.010 0.000 0.985 12 V HN 0.967 nan 8.190 nan 0.000 0.438 13 S N 2.437 118.143 115.700 0.011 0.000 2.690 13 S HA 0.818 5.289 4.470 0.001 0.000 0.291 13 S C 0.847 175.443 174.600 -0.007 0.000 1.138 13 S CA 0.700 58.896 58.200 -0.008 0.000 1.013 13 S CB 1.379 64.562 63.200 -0.027 0.000 1.053 13 S HN 1.587 nan 8.310 nan 0.000 0.539 14 G N 2.502 111.293 108.800 -0.014 0.000 4.731 14 G HA2 -0.215 3.745 3.960 0.001 0.000 0.266 14 G HA3 -0.215 3.745 3.960 0.001 0.000 0.266 14 G C 0.243 175.180 174.900 0.061 0.000 1.635 14 G CA -0.315 44.791 45.100 0.011 0.000 1.229 14 G HN 1.610 nan 8.290 nan 0.000 0.663 15 I N 0.989 121.616 120.570 0.094 0.000 2.849 15 I HA -0.087 4.084 4.170 0.001 0.000 0.166 15 I C 0.919 177.108 176.117 0.121 0.000 0.912 15 I CA 1.363 62.752 61.300 0.149 0.000 2.688 15 I CB -1.123 36.975 38.000 0.164 0.000 0.657 15 I HN 0.775 nan 8.210 nan 0.000 0.356 16 I N 4.960 125.595 120.570 0.108 0.000 4.433 16 I HA 0.204 4.375 4.170 0.001 0.000 0.322 16 I C 0.851 176.993 176.117 0.043 0.000 1.284 16 I CA 1.619 62.965 61.300 0.077 0.000 1.269 16 I CB 0.575 38.622 38.000 0.079 0.000 1.219 16 I HN 1.008 nan 8.210 nan 0.000 0.436 17 T N -2.700 111.867 114.554 0.021 0.000 2.769 17 T HA 0.195 4.546 4.350 0.001 0.000 0.306 17 T C 0.106 174.671 174.700 -0.225 0.000 1.400 17 T CA -0.066 61.992 62.100 -0.070 0.000 1.007 17 T CB 0.764 69.599 68.868 -0.055 0.000 1.392 17 T HN 0.227 nan 8.240 nan 0.000 0.500 18 D N 0.690 120.834 120.400 -0.426 0.000 2.392 18 D HA -0.046 4.595 4.640 0.001 0.000 0.228 18 D C 1.201 177.264 176.300 -0.396 0.000 1.003 18 D CA 0.467 53.927 54.000 -0.900 0.000 0.917 18 D CB -0.019 40.336 40.800 -0.742 0.000 0.890 18 D HN 0.369 nan 8.370 nan 0.000 0.532 19 S N 0.100 115.726 115.700 -0.124 0.000 2.441 19 S HA -0.014 4.457 4.470 0.001 0.000 0.224 19 S C 0.905 175.579 174.600 0.123 0.000 1.043 19 S CA -0.305 57.916 58.200 0.035 0.000 0.948 19 S CB 0.142 63.332 63.200 -0.017 0.000 0.810 19 S HN 0.196 nan 8.310 nan 0.000 0.504 20 S N 2.135 117.901 115.700 0.109 0.000 2.599 20 S HA 0.019 4.490 4.470 0.001 0.000 0.303 20 S C 1.305 176.090 174.600 0.307 0.000 1.267 20 S CA 0.009 58.306 58.200 0.161 0.000 1.055 20 S CB 0.012 63.308 63.200 0.159 0.000 0.790 20 S HN 0.274 nan 8.310 nan 0.000 0.500 21 I N 2.312 123.006 120.570 0.207 0.000 2.179 21 I HA -0.255 3.916 4.170 0.001 0.000 0.242 21 I C 2.632 178.902 176.117 0.254 0.000 1.088 21 I CA 1.411 62.841 61.300 0.217 0.000 1.357 21 I CB -0.813 37.255 38.000 0.112 0.000 1.051 21 I HN 0.821 nan 8.210 nan 0.000 0.409 22 A N 1.183 124.110 122.820 0.179 0.000 1.896 22 A HA -0.335 3.986 4.320 0.001 0.000 0.220 22 A C 2.269 179.925 177.584 0.120 0.000 1.206 22 A CA 2.148 54.260 52.037 0.124 0.000 0.647 22 A CB -1.342 17.715 19.000 0.094 0.000 0.828 22 A HN 0.466 nan 8.150 nan 0.000 0.455 23 F N 0.442 120.417 119.950 0.041 0.000 2.115 23 F HA -0.281 4.247 4.527 0.001 0.000 0.300 23 F C 2.517 178.235 175.800 -0.138 0.000 1.092 23 F CA 2.448 60.411 58.000 -0.062 0.000 1.245 23 F CB -0.309 38.618 39.000 -0.122 0.000 0.995 23 F HN 0.445 nan 8.300 nan 0.000 0.481 24 H N -0.627 118.583 119.070 0.234 0.000 2.462 24 H HA -0.035 4.521 4.556 0.001 0.000 0.292 24 H C 2.439 177.784 175.328 0.029 0.000 1.049 24 H CA 1.647 57.782 56.048 0.144 0.000 1.334 24 H CB -0.213 29.638 29.762 0.148 0.000 1.404 24 H HN 0.343 nan 8.280 nan 0.000 0.544 25 I N 0.992 121.634 120.570 0.119 0.000 2.163 25 I HA -0.208 3.963 4.170 0.001 0.000 0.240 25 I C 2.899 179.001 176.117 -0.025 0.000 1.081 25 I CA 0.921 62.254 61.300 0.056 0.000 1.353 25 I CB -0.323 37.711 38.000 0.057 0.000 1.054 25 I HN 0.129 nan 8.210 nan 0.000 0.407 26 A N 0.697 123.459 122.820 -0.096 0.000 1.917 26 A HA -0.292 4.029 4.320 0.001 0.000 0.219 26 A C 2.442 179.905 177.584 -0.201 0.000 1.182 26 A CA 2.090 54.025 52.037 -0.170 0.000 0.633 26 A CB -0.733 18.107 19.000 -0.268 0.000 0.819 26 A HN 0.362 nan 8.150 nan 0.000 0.448 27 R N -0.552 119.795 120.500 -0.254 0.000 2.064 27 R HA -0.087 4.253 4.340 0.001 0.000 0.228 27 R C 2.060 178.315 176.300 -0.076 0.000 1.144 27 R CA 1.833 57.821 56.100 -0.186 0.000 0.932 27 R CB -0.547 29.655 30.300 -0.163 0.000 0.833 27 R HN 0.306 nan 8.270 nan 0.000 0.429 28 V N 1.541 121.439 119.914 -0.027 0.000 2.317 28 V HA -0.319 3.801 4.120 0.001 0.000 0.251 28 V C 2.511 178.603 176.094 -0.004 0.000 1.065 28 V CA 2.014 64.317 62.300 0.004 0.000 1.049 28 V CB -1.067 30.776 31.823 0.033 0.000 0.651 28 V HN 0.560 nan 8.190 nan 0.000 0.450 29 A N -0.468 122.342 122.820 -0.016 0.000 1.841 29 A HA -0.320 4.000 4.320 0.001 0.000 0.216 29 A C 2.208 179.781 177.584 -0.018 0.000 1.199 29 A CA 2.220 54.250 52.037 -0.011 0.000 0.621 29 A CB -0.701 18.286 19.000 -0.021 0.000 0.835 29 A HN 0.599 nan 8.150 nan 0.000 0.445 30 Q N -0.275 119.500 119.800 -0.041 0.000 2.112 30 Q HA -0.254 4.087 4.340 0.001 0.000 0.206 30 Q C 1.947 177.934 176.000 -0.023 0.000 0.987 30 Q CA 1.841 57.621 55.803 -0.038 0.000 0.858 30 Q CB -0.373 28.329 28.738 -0.061 0.000 0.905 30 Q HN 0.881 nan 8.270 nan 0.000 0.420 31 E N 0.444 120.632 120.200 -0.020 0.000 2.204 31 E HA -0.205 4.146 4.350 0.001 0.000 0.195 31 E C 1.540 178.140 176.600 -0.000 0.000 0.990 31 E CA 0.651 57.045 56.400 -0.009 0.000 0.821 31 E CB -0.114 29.584 29.700 -0.004 0.000 0.750 31 E HN 0.169 nan 8.360 nan 0.000 0.477 32 Q N -0.034 119.768 119.800 0.003 0.000 2.466 32 Q HA 0.078 4.419 4.340 0.001 0.000 0.210 32 Q C 0.936 176.947 176.000 0.018 0.000 0.961 32 Q CA 0.786 56.597 55.803 0.014 0.000 0.953 32 Q CB 0.092 28.843 28.738 0.021 0.000 1.011 32 Q HN 0.492 nan 8.270 nan 0.000 0.516 33 G N -1.632 107.173 108.800 0.009 0.000 2.176 33 G HA2 -0.273 3.687 3.960 0.001 0.000 0.253 33 G HA3 -0.273 3.687 3.960 0.001 0.000 0.253 33 G C 0.394 175.298 174.900 0.008 0.000 0.979 33 G CA 0.136 45.242 45.100 0.010 0.000 0.641 33 G HN 0.645 nan 8.290 nan 0.000 0.530 34 A N -0.613 122.210 122.820 0.005 0.000 2.325 34 A HA 0.695 5.016 4.320 0.001 0.000 0.260 34 A C 0.641 178.221 177.584 -0.007 0.000 1.133 34 A CA 1.069 53.108 52.037 0.002 0.000 0.801 34 A CB 0.444 19.443 19.000 -0.001 0.000 1.092 34 A HN 1.198 nan 8.150 nan 0.000 0.504 35 Q N 0.237 120.031 119.800 -0.009 0.000 2.374 35 Q HA 0.469 4.809 4.340 0.001 0.000 0.250 35 Q C -1.828 174.162 176.000 -0.017 0.000 0.918 35 Q CA -0.687 55.108 55.803 -0.014 0.000 0.778 35 Q CB 0.684 29.416 28.738 -0.009 0.000 1.328 35 Q HN 0.540 nan 8.270 nan 0.000 0.445 36 L N 2.123 123.331 121.223 -0.025 0.000 2.567 36 L HA 0.654 4.995 4.340 0.001 0.000 0.238 36 L C -0.004 176.853 176.870 -0.022 0.000 1.168 36 L CA -0.885 53.939 54.840 -0.027 0.000 0.817 36 L CB 1.049 43.083 42.059 -0.043 0.000 1.409 36 L HN 0.489 nan 8.230 nan 0.000 0.502 37 V N 0.688 120.590 119.914 -0.020 0.000 2.891 37 V HA 0.458 4.579 4.120 0.001 0.000 0.304 37 V C -0.729 175.357 176.094 -0.014 0.000 1.171 37 V CA -0.562 61.730 62.300 -0.014 0.000 0.943 37 V CB 2.539 34.356 31.823 -0.009 0.000 1.037 37 V HN 0.489 nan 8.190 nan 0.000 0.427 38 L N 2.473 123.690 121.223 -0.011 0.000 2.333 38 L HA 0.740 5.081 4.340 0.001 0.000 0.269 38 L C -0.046 176.826 176.870 0.002 0.000 1.010 38 L CA -0.505 54.330 54.840 -0.008 0.000 0.818 38 L CB 2.230 44.282 42.059 -0.012 0.000 1.306 38 L HN 0.607 nan 8.230 nan 0.000 0.430 39 T N 0.604 115.162 114.554 0.007 0.000 2.797 39 T HA 0.701 5.052 4.350 0.001 0.000 0.279 39 T C -0.208 174.506 174.700 0.024 0.000 0.991 39 T CA -0.401 61.707 62.100 0.013 0.000 0.979 39 T CB 1.268 70.143 68.868 0.011 0.000 0.943 39 T HN 0.756 nan 8.240 nan 0.000 0.444 40 G N 2.671 111.486 108.800 0.026 0.000 2.473 40 G HA2 0.597 4.558 3.960 0.001 0.000 0.321 40 G HA3 0.597 4.558 3.960 0.001 0.000 0.321 40 G C -0.630 174.316 174.900 0.077 0.000 1.200 40 G CA -0.643 44.480 45.100 0.039 0.000 0.963 40 G HN 0.622 nan 8.290 nan 0.000 0.483 41 F N 0.073 119.978 119.950 -0.076 0.000 2.468 41 F HA 0.317 4.844 4.527 0.000 0.000 0.250 41 F C 1.553 177.289 175.800 -0.106 0.000 0.990 41 F CA 1.120 59.054 58.000 -0.109 0.000 1.043 41 F CB 0.262 39.197 39.000 -0.108 0.000 1.184 41 F HN 0.444 nan 8.300 nan 0.000 0.690 42 D N -0.240 119.604 120.400 -0.927 0.000 2.566 42 D HA 0.115 4.756 4.640 0.001 0.000 0.253 42 D C 0.529 176.592 176.300 -0.394 0.000 0.992 42 D CA 0.457 53.889 54.000 -0.947 0.000 0.940 42 D CB 0.242 40.428 40.800 -1.023 0.000 1.095 42 D HN 0.057 nan 8.370 nan 0.000 0.480 43 R N 1.277 121.638 120.500 -0.232 0.000 2.565 43 R HA 0.157 4.498 4.340 0.001 0.000 0.286 43 R C 0.915 177.161 176.300 -0.090 0.000 1.256 43 R CA -0.304 55.718 56.100 -0.130 0.000 1.238 43 R CB 0.227 30.480 30.300 -0.079 0.000 1.153 43 R HN 0.137 nan 8.270 nan 0.000 0.553 44 L N 2.155 123.321 121.223 -0.095 0.000 2.056 44 L HA -0.102 4.239 4.340 0.001 0.000 0.207 44 L C 2.218 179.068 176.870 -0.033 0.000 1.078 44 L CA 1.735 56.540 54.840 -0.058 0.000 0.749 44 L CB -0.654 41.370 42.059 -0.059 0.000 0.901 44 L HN 0.536 nan 8.230 nan 0.000 0.433 45 R N -0.004 120.475 120.500 -0.035 0.000 2.105 45 R HA -0.218 4.123 4.340 0.001 0.000 0.239 45 R C 2.246 178.538 176.300 -0.014 0.000 1.135 45 R CA 1.611 57.697 56.100 -0.022 0.000 0.967 45 R CB -0.441 29.844 30.300 -0.024 0.000 0.861 45 R HN 0.270 nan 8.270 nan 0.000 0.442 46 L N 0.595 121.807 121.223 -0.018 0.000 1.994 46 L HA -0.074 4.267 4.340 0.001 0.000 0.208 46 L C 1.937 178.810 176.870 0.005 0.000 1.071 46 L CA 1.761 56.595 54.840 -0.010 0.000 0.745 46 L CB -0.559 41.490 42.059 -0.016 0.000 0.892 46 L HN 0.275 nan 8.230 nan 0.000 0.431 47 I N -0.671 119.904 120.570 0.009 0.000 2.163 47 I HA -0.287 3.884 4.170 0.001 0.000 0.243 47 I C 2.626 178.766 176.117 0.039 0.000 1.085 47 I CA 1.297 62.617 61.300 0.034 0.000 1.347 47 I CB -0.896 37.123 38.000 0.031 0.000 1.044 47 I HN 0.450 nan 8.210 nan 0.000 0.408 48 Q N 1.229 121.040 119.800 0.019 0.000 2.062 48 Q HA -0.271 4.069 4.340 0.001 0.000 0.209 48 Q C 2.328 178.343 176.000 0.025 0.000 0.996 48 Q CA 1.857 57.670 55.803 0.016 0.000 0.859 48 Q CB -0.543 28.197 28.738 0.004 0.000 0.920 48 Q HN 0.409 nan 8.270 nan 0.000 0.415 49 R N 0.154 120.666 120.500 0.019 0.000 2.152 49 R HA -0.093 4.247 4.340 0.001 0.000 0.232 49 R C 2.093 178.416 176.300 0.037 0.000 1.117 49 R CA 0.804 56.916 56.100 0.020 0.000 0.981 49 R CB -0.090 30.214 30.300 0.007 0.000 0.870 49 R HN 0.292 nan 8.270 nan 0.000 0.451 50 I N 0.875 121.479 120.570 0.057 0.000 2.333 50 I HA -0.169 4.002 4.170 0.001 0.000 0.246 50 I C 2.299 178.539 176.117 0.205 0.000 1.106 50 I CA 1.565 62.924 61.300 0.099 0.000 1.411 50 I CB -1.459 36.600 38.000 0.099 0.000 1.082 50 I HN 0.230 nan 8.210 nan 0.000 0.420 51 T N -1.192 113.454 114.554 0.153 0.000 2.897 51 T HA -0.201 4.150 4.350 0.001 0.000 0.271 51 T C 1.111 175.846 174.700 0.060 0.000 1.084 51 T CA 1.669 63.830 62.100 0.102 0.000 1.123 51 T CB -0.769 68.123 68.868 0.041 0.000 0.865 51 T HN 0.297 nan 8.240 nan 0.000 0.496 52 D N 0.849 121.287 120.400 0.062 0.000 2.312 52 D HA -0.000 4.640 4.640 0.001 0.000 0.211 52 D C 2.051 178.379 176.300 0.047 0.000 0.964 52 D CA 0.375 54.398 54.000 0.038 0.000 0.877 52 D CB 0.016 40.832 40.800 0.027 0.000 0.924 52 D HN 0.246 nan 8.370 nan 0.000 0.515 53 R N 0.201 120.756 120.500 0.092 0.000 2.310 53 R HA 0.130 4.471 4.340 0.001 0.000 0.202 53 R C 0.196 176.550 176.300 0.091 0.000 0.933 53 R CA -0.231 55.929 56.100 0.100 0.000 1.054 53 R CB -0.447 29.929 30.300 0.126 0.000 0.985 53 R HN 0.188 nan 8.270 nan 0.000 0.489 54 L N 3.017 124.259 121.223 0.033 0.000 2.456 54 L HA 0.124 4.464 4.340 0.001 0.000 0.272 54 L C -1.172 175.669 176.870 -0.048 0.000 1.189 54 L CA -1.933 52.857 54.840 -0.083 0.000 0.846 54 L CB 0.605 42.561 42.059 -0.171 0.000 1.111 54 L HN -0.064 nan 8.230 nan 0.000 0.475 55 P HA -0.086 nan 4.420 nan 0.000 0.221 55 P C -0.500 176.782 177.300 -0.030 0.000 1.141 55 P CA 1.101 64.182 63.100 -0.032 0.000 0.794 55 P CB 0.243 31.922 31.700 -0.035 0.000 0.764 56 A N -1.711 121.084 122.820 -0.043 0.000 2.574 56 A HA 0.547 4.867 4.320 0.001 0.000 0.297 56 A C -0.976 176.587 177.584 -0.036 0.000 1.062 56 A CA -0.910 51.107 52.037 -0.034 0.000 0.686 56 A CB 1.116 20.096 19.000 -0.033 0.000 1.285 56 A HN -0.216 nan 8.150 nan 0.000 0.403 57 K N 0.483 120.869 120.400 -0.024 0.000 2.436 57 K HA 0.568 4.889 4.320 0.001 0.000 0.275 57 K C -0.066 176.519 176.600 -0.025 0.000 0.999 57 K CA 0.981 57.256 56.287 -0.020 0.000 0.980 57 K CB 0.719 33.212 32.500 -0.013 0.000 0.919 57 K HN 1.291 nan 8.250 nan 0.000 0.484 58 A N 2.937 125.742 122.820 -0.025 0.000 2.491 58 A HA 0.470 4.790 4.320 0.001 0.000 0.293 58 A C -2.754 174.819 177.584 -0.017 0.000 1.047 58 A CA -1.574 50.448 52.037 -0.025 0.000 0.735 58 A CB 0.697 19.674 19.000 -0.039 0.000 1.281 58 A HN 0.543 nan 8.150 nan 0.000 0.398 59 P HA 0.412 nan 4.420 nan 0.000 0.268 59 P C -0.738 176.559 177.300 -0.006 0.000 1.204 59 P CA -0.128 62.968 63.100 -0.007 0.000 0.768 59 P CB 0.679 32.376 31.700 -0.005 0.000 0.842 60 L N 4.635 125.857 121.223 -0.002 0.000 2.329 60 L HA 0.599 4.939 4.340 0.001 0.000 0.279 60 L C -1.079 175.794 176.870 0.005 0.000 1.014 60 L CA -0.646 54.195 54.840 0.001 0.000 0.814 60 L CB 1.073 43.133 42.059 0.002 0.000 1.257 60 L HN 0.276 nan 8.230 nan 0.000 0.424 61 L N 1.676 122.905 121.223 0.009 0.000 2.408 61 L HA 0.654 4.995 4.340 0.001 0.000 0.268 61 L C -0.285 176.595 176.870 0.016 0.000 0.986 61 L CA -0.877 53.973 54.840 0.017 0.000 0.820 61 L CB 1.669 43.743 42.059 0.024 0.000 1.303 61 L HN 0.629 nan 8.230 nan 0.000 0.411 62 E N 2.287 122.499 120.200 0.020 0.000 2.415 62 E HA 0.367 4.717 4.350 0.001 0.000 0.262 62 E C -1.244 175.332 176.600 -0.040 0.000 1.038 62 E CA -0.268 56.126 56.400 -0.011 0.000 0.921 62 E CB 1.021 30.736 29.700 0.025 0.000 0.950 62 E HN 0.565 nan 8.360 nan 0.000 0.438 63 L N 4.609 125.738 121.223 -0.157 0.000 3.096 63 L HA 0.178 4.519 4.340 0.001 0.000 0.242 63 L C -1.942 174.838 176.870 -0.150 0.000 0.957 63 L CA -0.425 54.294 54.840 -0.202 0.000 1.141 63 L CB 1.324 43.365 42.059 -0.031 0.000 1.584 63 L HN 0.503 nan 8.230 nan 0.000 0.570 64 D N 3.145 123.338 120.400 -0.345 0.000 2.380 64 D HA 0.212 4.853 4.640 0.001 0.000 0.230 64 D C 1.382 177.636 176.300 -0.075 0.000 1.154 64 D CA 0.123 54.120 54.000 -0.005 0.000 0.859 64 D CB 1.410 42.282 40.800 0.119 0.000 1.045 64 D HN 0.456 nan 8.370 nan 0.000 0.495 65 V N 1.769 121.603 119.914 -0.135 0.000 3.362 65 V HA -0.146 3.975 4.120 0.001 0.000 0.275 65 V C 1.037 177.073 176.094 -0.097 0.000 1.208 65 V CA 1.325 63.584 62.300 -0.068 0.000 1.195 65 V CB -0.920 30.874 31.823 -0.048 0.000 0.843 65 V HN 0.601 nan 8.190 nan 0.000 0.556 66 Q N 0.351 120.071 119.800 -0.133 0.000 2.217 66 Q HA 0.272 4.612 4.340 0.001 0.000 0.217 66 Q C 0.436 176.460 176.000 0.041 0.000 0.844 66 Q CA -0.186 55.507 55.803 -0.184 0.000 0.957 66 Q CB 0.383 28.951 28.738 -0.283 0.000 1.127 66 Q HN 0.757 nan 8.270 nan 0.000 0.503 67 N N 0.980 119.760 118.700 0.133 0.000 2.476 67 N HA -0.003 4.738 4.740 0.001 0.000 0.257 67 N C 0.397 176.018 175.510 0.185 0.000 0.970 67 N CA 0.201 53.377 53.050 0.211 0.000 0.938 67 N CB 1.612 40.373 38.487 0.457 0.000 1.144 67 N HN 0.004 nan 8.380 nan 0.000 0.500 68 E N 3.037 123.309 120.200 0.120 0.000 2.048 68 E HA -0.280 4.070 4.350 0.001 0.000 0.202 68 E C 1.357 177.992 176.600 0.058 0.000 1.021 68 E CA 1.802 58.259 56.400 0.095 0.000 0.825 68 E CB -0.144 29.598 29.700 0.070 0.000 0.756 68 E HN 0.802 nan 8.360 nan 0.000 0.454 69 E N -0.984 119.212 120.200 -0.007 0.000 2.219 69 E HA -0.289 4.062 4.350 0.001 0.000 0.198 69 E C 1.845 178.393 176.600 -0.087 0.000 0.998 69 E CA 1.288 57.646 56.400 -0.070 0.000 0.818 69 E CB -0.230 29.394 29.700 -0.126 0.000 0.741 69 E HN 0.504 nan 8.360 nan 0.000 0.477 70 H N 0.234 119.323 119.070 0.032 0.000 2.333 70 H HA -0.053 4.503 4.556 0.001 0.000 0.302 70 H C 2.377 177.724 175.328 0.032 0.000 1.075 70 H CA 1.398 57.465 56.048 0.032 0.000 1.348 70 H CB -0.059 29.728 29.762 0.042 0.000 1.393 70 H HN 0.245 nan 8.280 nan 0.000 0.509 71 L N 0.245 121.569 121.223 0.167 0.000 2.109 71 L HA -0.071 4.270 4.340 0.001 0.000 0.207 71 L C 2.929 179.838 176.870 0.066 0.000 1.086 71 L CA 0.816 55.721 54.840 0.108 0.000 0.760 71 L CB -0.445 41.681 42.059 0.112 0.000 0.910 71 L HN 0.169 nan 8.230 nan 0.000 0.437 72 A N 0.140 122.991 122.820 0.053 0.000 1.908 72 A HA -0.228 4.093 4.320 0.001 0.000 0.218 72 A C 2.338 179.935 177.584 0.022 0.000 1.181 72 A CA 2.224 54.278 52.037 0.029 0.000 0.627 72 A CB -0.680 18.329 19.000 0.015 0.000 0.818 72 A HN 0.506 nan 8.150 nan 0.000 0.445 73 S N -1.087 114.626 115.700 0.023 0.000 2.597 73 S HA 0.302 4.773 4.470 0.001 0.000 0.224 73 S C 1.458 176.076 174.600 0.030 0.000 0.955 73 S CA 0.141 58.352 58.200 0.018 0.000 0.933 73 S CB -0.225 62.978 63.200 0.005 0.000 0.788 73 S HN 0.434 nan 8.310 nan 0.000 0.488 74 L N 1.262 122.508 121.223 0.039 0.000 1.955 74 L HA -0.117 4.224 4.340 0.001 0.000 0.213 74 L C 2.981 179.861 176.870 0.016 0.000 1.072 74 L CA 1.858 56.720 54.840 0.036 0.000 0.755 74 L CB -1.031 41.048 42.059 0.034 0.000 0.888 74 L HN 0.507 nan 8.230 nan 0.000 0.432 75 A N -0.093 122.730 122.820 0.005 0.000 1.903 75 A HA -0.243 4.077 4.320 0.001 0.000 0.219 75 A C 2.260 179.842 177.584 -0.002 0.000 1.191 75 A CA 2.081 54.114 52.037 -0.006 0.000 0.638 75 A CB -1.526 17.466 19.000 -0.014 0.000 0.823 75 A HN 0.584 nan 8.150 nan 0.000 0.451 76 G N -0.402 108.399 108.800 0.003 0.000 2.514 76 G HA2 -0.297 3.664 3.960 0.001 0.000 0.217 76 G HA3 -0.297 3.664 3.960 0.001 0.000 0.217 76 G C 1.691 176.594 174.900 0.004 0.000 1.198 76 G CA 1.098 46.200 45.100 0.003 0.000 0.780 76 G HN 0.632 nan 8.290 nan 0.000 0.565 77 R N -0.032 120.474 120.500 0.010 0.000 2.112 77 R HA -0.132 4.208 4.340 0.001 0.000 0.242 77 R C 2.617 178.921 176.300 0.007 0.000 1.137 77 R CA 1.699 57.806 56.100 0.012 0.000 0.944 77 R CB -1.117 29.196 30.300 0.023 0.000 0.857 77 R HN 0.332 nan 8.270 nan 0.000 0.435 78 V N 1.345 121.262 119.914 0.005 0.000 2.392 78 V HA -0.256 3.865 4.120 0.001 0.000 0.249 78 V C 2.444 178.536 176.094 -0.003 0.000 1.059 78 V CA 2.394 64.693 62.300 -0.001 0.000 1.051 78 V CB -1.044 30.776 31.823 -0.005 0.000 0.658 78 V HN 0.522 nan 8.190 nan 0.000 0.455 79 T N -0.998 113.554 114.554 -0.004 0.000 2.668 79 T HA -0.228 4.123 4.350 0.001 0.000 0.262 79 T C 1.798 176.497 174.700 -0.002 0.000 1.045 79 T CA 1.352 63.450 62.100 -0.004 0.000 1.152 79 T CB -0.440 68.425 68.868 -0.004 0.000 0.864 79 T HN 0.477 nan 8.240 nan 0.000 0.419 80 E N 1.249 121.449 120.200 -0.000 0.000 2.208 80 E HA -0.260 4.091 4.350 0.001 0.000 0.202 80 E C 2.209 178.809 176.600 0.000 0.000 1.014 80 E CA 1.452 57.853 56.400 0.001 0.000 0.819 80 E CB -0.199 29.502 29.700 0.002 0.000 0.735 80 E HN 0.604 nan 8.360 nan 0.000 0.469 81 A N 1.106 123.926 122.820 0.000 0.000 1.884 81 A HA -0.025 4.295 4.320 0.001 0.000 0.212 81 A C 2.152 179.735 177.584 -0.002 0.000 1.265 81 A CA 0.694 52.731 52.037 -0.001 0.000 0.626 81 A CB -0.711 18.288 19.000 -0.000 0.000 0.943 81 A HN 0.365 nan 8.150 nan 0.000 0.466 82 I N -2.263 118.304 120.570 -0.004 0.000 2.800 82 I HA 0.212 4.383 4.170 0.001 0.000 0.266 82 I C 0.987 177.101 176.117 -0.004 0.000 1.249 82 I CA 0.676 61.973 61.300 -0.005 0.000 1.458 82 I CB -1.340 36.657 38.000 -0.006 0.000 1.093 82 I HN 0.563 nan 8.210 nan 0.000 0.466 83 G N 1.533 110.332 108.800 -0.003 0.000 3.402 83 G HA2 0.111 4.072 3.960 0.001 0.000 0.686 83 G HA3 0.111 4.072 3.960 0.001 0.000 0.686 83 G C -0.069 174.830 174.900 -0.002 0.000 0.983 83 G CA -0.482 44.617 45.100 -0.002 0.000 0.821 83 G HN 0.918 nan 8.290 nan 0.000 0.500 84 A N 1.357 124.176 122.820 -0.001 0.000 2.561 84 A HA 0.672 4.992 4.320 0.001 0.000 0.234 84 A C 2.049 179.632 177.584 -0.001 0.000 1.055 84 A CA 2.224 54.261 52.037 -0.001 0.000 0.756 84 A CB 0.171 19.170 19.000 -0.000 0.000 0.986 84 A HN 2.969 nan 8.150 nan 0.000 0.505 85 G N 1.553 110.352 108.800 -0.000 0.000 2.157 85 G HA2 -0.218 3.743 3.960 0.001 0.000 0.239 85 G HA3 -0.218 3.743 3.960 0.001 0.000 0.239 85 G C -0.114 174.786 174.900 -0.001 0.000 0.982 85 G CA 0.323 45.423 45.100 0.000 0.000 0.650 85 G HN 1.004 nan 8.290 nan 0.000 0.527 86 N N -0.014 118.684 118.700 -0.002 0.000 2.240 86 N HA 0.634 5.375 4.740 0.001 0.000 0.302 86 N C -0.443 175.063 175.510 -0.006 0.000 1.106 86 N CA -0.932 52.116 53.050 -0.003 0.000 0.778 86 N CB 1.353 39.838 38.487 -0.004 0.000 1.431 86 N HN 0.313 nan 8.380 nan 0.000 0.479 87 K N 0.776 121.171 120.400 -0.007 0.000 2.444 87 K HA 0.557 4.877 4.320 0.001 0.000 0.252 87 K C -1.338 175.254 176.600 -0.014 0.000 0.993 87 K CA -0.935 55.344 56.287 -0.012 0.000 0.847 87 K CB 1.534 34.027 32.500 -0.012 0.000 1.340 87 K HN 0.248 nan 8.250 nan 0.000 0.446 88 L N -1.478 119.733 121.223 -0.020 0.000 2.343 88 L HA 0.476 4.816 4.340 0.001 0.000 0.275 88 L C -0.391 176.467 176.870 -0.019 0.000 1.056 88 L CA -0.129 54.700 54.840 -0.018 0.000 0.804 88 L CB 0.722 42.769 42.059 -0.020 0.000 1.203 88 L HN 0.600 nan 8.230 nan 0.000 0.440 89 D N 0.268 120.661 120.400 -0.011 0.000 2.369 89 D HA 0.414 5.054 4.640 0.001 0.000 0.211 89 D C 0.483 176.781 176.300 -0.003 0.000 1.077 89 D CA 0.416 54.412 54.000 -0.007 0.000 0.842 89 D CB 0.860 41.660 40.800 -0.000 0.000 0.947 89 D HN 0.887 nan 8.370 nan 0.000 0.509 90 G N -0.384 108.412 108.800 -0.006 0.000 2.732 90 G HA2 0.530 4.490 3.960 0.001 0.000 0.296 90 G HA3 0.530 4.490 3.960 0.001 0.000 0.296 90 G C -1.713 173.184 174.900 -0.004 0.000 1.448 90 G CA -0.488 44.613 45.100 0.001 0.000 0.911 90 G HN -0.028 nan 8.290 nan 0.000 0.528 91 V N 0.517 120.431 119.914 -0.001 0.000 2.808 91 V HA 0.669 4.790 4.120 0.001 0.000 0.308 91 V C -0.589 175.528 176.094 0.037 0.000 1.099 91 V CA -0.682 61.618 62.300 0.000 0.000 0.920 91 V CB 2.133 33.934 31.823 -0.037 0.000 1.014 91 V HN 0.781 nan 8.190 nan 0.000 0.425 92 V N 3.223 123.175 119.914 0.063 0.000 2.487 92 V HA 0.451 4.571 4.120 0.001 0.000 0.298 92 V C -0.288 175.907 176.094 0.169 0.000 1.028 92 V CA -0.609 61.759 62.300 0.113 0.000 0.860 92 V CB 1.706 33.577 31.823 0.079 0.000 0.991 92 V HN 0.951 nan 8.190 nan 0.000 0.427 93 H N 4.667 123.812 119.070 0.123 0.000 2.628 93 H HA 0.509 5.066 4.556 0.001 0.000 0.250 93 H C 0.148 175.549 175.328 0.122 0.000 1.442 93 H CA -0.290 55.843 56.048 0.142 0.000 1.282 93 H CB 1.107 31.044 29.762 0.291 0.000 1.487 93 H HN 0.789 nan 8.280 nan 0.000 0.544 94 A N 7.083 129.903 122.820 0.001 0.000 3.118 94 A HA 0.306 4.627 4.320 0.001 0.000 0.256 94 A C 0.258 177.771 177.584 -0.118 0.000 1.667 94 A CA -0.412 51.622 52.037 -0.005 0.000 1.338 94 A CB -0.928 18.092 19.000 0.034 0.000 1.127 94 A HN 0.713 nan 8.150 nan 0.000 0.634 95 I N -1.995 118.407 120.570 -0.280 0.000 2.802 95 I HA 0.914 5.084 4.170 0.001 0.000 0.298 95 I C -0.301 175.750 176.117 -0.110 0.000 1.176 95 I CA -0.541 60.605 61.300 -0.255 0.000 1.025 95 I CB 2.362 40.126 38.000 -0.394 0.000 1.243 95 I HN 0.416 nan 8.210 nan 0.000 0.424 96 G N 3.925 112.719 108.800 -0.010 0.000 2.451 96 G HA2 0.621 4.581 3.960 0.001 0.000 0.292 96 G HA3 0.621 4.581 3.960 0.001 0.000 0.292 96 G C -2.134 172.868 174.900 0.171 0.000 1.427 96 G CA -0.484 44.672 45.100 0.093 0.000 0.792 96 G HN 1.181 nan 8.290 nan 0.000 0.498 97 F N -0.342 119.604 119.950 -0.007 0.000 2.735 97 F HA 0.661 5.188 4.527 -0.001 0.000 0.316 97 F C -1.868 173.942 175.800 0.017 0.000 1.093 97 F CA -0.849 57.143 58.000 -0.012 0.000 0.989 97 F CB 1.639 40.602 39.000 -0.062 0.000 1.246 97 F HN 0.811 nan 8.300 nan 0.000 0.463 98 M N 6.938 125.966 119.600 -0.954 0.000 2.484 98 M HA 0.719 5.200 4.480 0.001 0.000 0.289 98 M C -2.986 172.749 176.300 -0.943 0.000 1.206 98 M CA -2.239 52.684 55.300 -0.629 0.000 0.892 98 M CB 2.485 34.966 32.600 -0.199 0.000 1.712 98 M HN 0.275 nan 8.290 nan 0.000 0.462 99 P HA 0.254 nan 4.420 nan 0.000 0.281 99 P C 0.104 177.291 177.300 -0.189 0.000 1.249 99 P CA -0.253 62.676 63.100 -0.285 0.000 0.810 99 P CB 0.783 32.447 31.700 -0.061 0.000 1.008 100 Q N 1.061 120.788 119.800 -0.121 0.000 2.105 100 Q HA -0.330 4.011 4.340 0.001 0.000 0.217 100 Q C 1.798 177.771 176.000 -0.046 0.000 1.029 100 Q CA 3.504 59.265 55.803 -0.071 0.000 0.899 100 Q CB -0.960 27.761 28.738 -0.028 0.000 1.000 100 Q HN 0.717 nan 8.270 nan 0.000 0.414 101 T N -2.845 111.687 114.554 -0.036 0.000 2.649 101 T HA -0.195 4.156 4.350 0.001 0.000 0.268 101 T C 1.696 176.406 174.700 0.017 0.000 1.036 101 T CA 1.909 63.998 62.100 -0.019 0.000 1.157 101 T CB -0.881 67.957 68.868 -0.050 0.000 0.861 101 T HN 0.438 nan 8.240 nan 0.000 0.445 102 G N -0.209 108.595 108.800 0.005 0.000 2.813 102 G HA2 0.383 4.343 3.960 0.001 0.000 0.209 102 G HA3 0.383 4.343 3.960 0.001 0.000 0.209 102 G C 0.864 175.917 174.900 0.255 0.000 1.150 102 G CA 0.046 45.243 45.100 0.162 0.000 0.785 102 G HN 0.515 nan 8.290 nan 0.000 0.535 103 M N -0.829 118.830 119.600 0.099 0.000 2.318 103 M HA 0.510 4.991 4.480 0.001 0.000 0.214 103 M C 1.880 178.210 176.300 0.049 0.000 0.644 103 M CA 0.429 55.773 55.300 0.073 0.000 1.869 103 M CB 0.044 32.632 32.600 -0.020 0.000 1.117 103 M HN 0.229 nan 8.290 nan 0.000 0.906 104 G N 1.192 109.976 108.800 -0.026 0.000 2.514 104 G HA2 -0.343 3.618 3.960 0.001 0.000 0.799 104 G HA3 -0.343 3.618 3.960 0.001 0.000 0.799 104 G C 0.583 175.479 174.900 -0.006 0.000 1.372 104 G CA 0.977 46.055 45.100 -0.037 0.000 0.906 104 G HN 0.588 nan 8.290 nan 0.000 0.525 105 I N 1.762 122.328 120.570 -0.007 0.000 2.252 105 I HA -0.056 4.114 4.170 0.001 0.000 0.245 105 I C 1.777 177.911 176.117 0.028 0.000 1.102 105 I CA 0.515 61.818 61.300 0.005 0.000 1.385 105 I CB -0.742 37.259 38.000 0.002 0.000 1.064 105 I HN 0.585 nan 8.210 nan 0.000 0.414 106 N N 2.121 120.842 118.700 0.035 0.000 2.131 106 N HA -0.089 4.652 4.740 0.001 0.000 0.276 106 N C -2.238 173.325 175.510 0.089 0.000 1.295 106 N CA -0.794 52.289 53.050 0.055 0.000 0.818 106 N CB 0.466 38.984 38.487 0.052 0.000 1.049 106 N HN -0.027 nan 8.380 nan 0.000 0.484 107 P HA -0.073 nan 4.420 nan 0.000 0.270 107 P C 0.378 177.795 177.300 0.195 0.000 1.227 107 P CA -0.088 63.074 63.100 0.104 0.000 0.788 107 P CB 0.376 32.128 31.700 0.087 0.000 0.926 108 F N 1.010 120.969 119.950 0.014 0.000 2.098 108 F HA -0.095 4.433 4.527 0.002 0.000 0.294 108 F C 1.720 177.799 175.800 0.466 0.000 1.107 108 F CA 1.405 59.502 58.000 0.162 0.000 1.234 108 F CB -0.458 38.466 39.000 -0.126 0.000 1.002 108 F HN 0.064 nan 8.300 nan 0.000 0.472 109 F N 0.906 121.037 119.950 0.302 0.000 2.664 109 F HA -0.075 4.452 4.527 0.000 0.000 0.297 109 F C 1.523 177.374 175.800 0.085 0.000 1.164 109 F CA 0.805 58.913 58.000 0.180 0.000 1.472 109 F CB -1.383 37.734 39.000 0.195 0.000 1.108 109 F HN 0.108 nan 8.300 nan 0.000 0.596 110 D N -0.641 119.913 120.400 0.256 0.000 2.349 110 D HA 0.218 4.858 4.640 0.001 0.000 0.214 110 D C 0.746 177.065 176.300 0.032 0.000 1.063 110 D CA 0.105 54.187 54.000 0.136 0.000 0.847 110 D CB 0.232 41.107 40.800 0.125 0.000 0.933 110 D HN 0.059 nan 8.370 nan 0.000 0.513 111 A N 1.389 124.182 122.820 -0.045 0.000 2.331 111 A HA 0.503 4.823 4.320 0.001 0.000 0.283 111 A C -2.293 175.136 177.584 -0.258 0.000 1.142 111 A CA -1.191 50.722 52.037 -0.207 0.000 0.812 111 A CB 0.288 19.026 19.000 -0.436 0.000 1.074 111 A HN -0.064 nan 8.150 nan 0.000 0.497 112 P HA 0.067 nan 4.420 nan 0.000 0.271 112 P C 0.139 177.297 177.300 -0.236 0.000 1.216 112 P CA -0.020 62.988 63.100 -0.154 0.000 0.771 112 P CB 0.279 31.916 31.700 -0.105 0.000 0.864 113 Y N 3.382 123.537 120.300 -0.242 0.000 2.483 113 Y HA -0.161 4.389 4.550 0.001 0.000 0.291 113 Y C 2.069 177.869 175.900 -0.167 0.000 1.143 113 Y CA 1.730 59.681 58.100 -0.248 0.000 1.289 113 Y CB -0.594 37.761 38.460 -0.175 0.000 0.983 113 Y HN 0.430 nan 8.280 nan 0.000 0.556 114 A N -0.788 121.880 122.820 -0.253 0.000 2.016 114 A HA -0.080 4.240 4.320 0.001 0.000 0.217 114 A C 1.925 179.360 177.584 -0.248 0.000 1.162 114 A CA 1.532 53.422 52.037 -0.245 0.000 0.662 114 A CB -0.398 18.540 19.000 -0.103 0.000 0.812 114 A HN 0.422 nan 8.150 nan 0.000 0.450 115 D N -0.379 119.880 120.400 -0.236 0.000 2.144 115 D HA -0.051 4.589 4.640 0.001 0.000 0.207 115 D C 2.121 178.280 176.300 -0.235 0.000 0.970 115 D CA 1.178 55.074 54.000 -0.174 0.000 0.853 115 D CB -0.271 40.435 40.800 -0.156 0.000 1.007 115 D HN 0.100 nan 8.370 nan 0.000 0.469 116 V N 0.944 120.622 119.914 -0.393 0.000 2.370 116 V HA -0.276 3.845 4.120 0.001 0.000 0.252 116 V C 2.588 178.484 176.094 -0.330 0.000 1.068 116 V CA 2.105 64.149 62.300 -0.427 0.000 1.061 116 V CB -0.588 30.827 31.823 -0.679 0.000 0.656 116 V HN 0.191 nan 8.190 nan 0.000 0.455 117 S N 0.694 116.062 115.700 -0.552 0.000 2.356 117 S HA -0.233 4.238 4.470 0.001 0.000 0.223 117 S C 1.926 176.456 174.600 -0.116 0.000 1.032 117 S CA 1.916 59.852 58.200 -0.439 0.000 1.005 117 S CB -0.227 62.603 63.200 -0.616 0.000 0.867 117 S HN 0.831 nan 8.310 nan 0.000 0.449 118 K N 0.413 120.780 120.400 -0.055 0.000 2.525 118 K HA 0.265 4.586 4.320 0.001 0.000 0.192 118 K C 1.798 178.489 176.600 0.153 0.000 1.029 118 K CA 0.943 57.277 56.287 0.078 0.000 1.029 118 K CB -0.615 31.922 32.500 0.061 0.000 0.814 118 K HN 0.320 nan 8.250 nan 0.000 0.503 119 G N 1.442 110.313 108.800 0.119 0.000 2.417 119 G HA2 -0.054 3.907 3.960 0.001 0.000 0.212 119 G HA3 -0.054 3.907 3.960 0.001 0.000 0.212 119 G C 1.459 176.467 174.900 0.179 0.000 1.187 119 G CA 0.367 45.567 45.100 0.166 0.000 0.804 119 G HN 0.175 nan 8.290 nan 0.000 0.534 120 I N 0.589 121.249 120.570 0.149 0.000 2.127 120 I HA -0.243 3.928 4.170 0.001 0.000 0.241 120 I C 2.553 178.824 176.117 0.255 0.000 1.075 120 I CA 1.704 63.118 61.300 0.190 0.000 1.334 120 I CB -0.716 37.380 38.000 0.160 0.000 1.040 120 I HN 0.191 nan 8.210 nan 0.000 0.405 121 H N 1.607 120.723 119.070 0.077 0.000 2.357 121 H HA -0.179 4.378 4.556 0.001 0.000 0.296 121 H C 2.041 177.453 175.328 0.139 0.000 1.108 121 H CA 1.886 57.971 56.048 0.062 0.000 1.273 121 H CB -0.124 29.614 29.762 -0.040 0.000 1.367 121 H HN 0.313 nan 8.280 nan 0.000 0.498 122 I N -1.311 119.376 120.570 0.196 0.000 2.867 122 I HA -0.085 4.086 4.170 0.001 0.000 0.265 122 I C 2.205 178.442 176.117 0.200 0.000 1.162 122 I CA 0.712 62.062 61.300 0.083 0.000 1.471 122 I CB -0.285 37.706 38.000 -0.016 0.000 1.123 122 I HN 0.105 nan 8.210 nan 0.000 0.440 123 S N 0.919 116.758 115.700 0.231 0.000 2.388 123 S HA 0.130 4.601 4.470 0.001 0.000 0.223 123 S C 1.991 176.752 174.600 0.268 0.000 1.034 123 S CA 1.143 59.488 58.200 0.241 0.000 0.963 123 S CB 0.197 63.513 63.200 0.193 0.000 0.827 123 S HN 0.496 nan 8.310 nan 0.000 0.481 124 A N 0.136 123.109 122.820 0.256 0.000 2.050 124 A HA 0.283 4.603 4.320 0.001 0.000 0.214 124 A C 1.765 179.492 177.584 0.239 0.000 1.577 124 A CA 0.251 52.412 52.037 0.206 0.000 0.752 124 A CB -1.258 17.858 19.000 0.192 0.000 1.220 124 A HN 0.390 nan 8.150 nan 0.000 0.543 125 Y N 2.479 122.886 120.300 0.178 0.000 2.193 125 Y HA -0.279 4.273 4.550 0.002 0.000 0.285 125 Y C 2.805 178.828 175.900 0.205 0.000 1.166 125 Y CA 2.037 60.241 58.100 0.172 0.000 1.181 125 Y CB -0.302 38.244 38.460 0.143 0.000 0.976 125 Y HN 0.417 nan 8.280 nan 0.000 0.520 126 S N -0.984 114.985 115.700 0.449 0.000 2.402 126 S HA -0.339 4.132 4.470 0.001 0.000 0.233 126 S C 1.968 176.667 174.600 0.164 0.000 1.030 126 S CA 1.402 59.820 58.200 0.362 0.000 1.003 126 S CB -1.373 62.076 63.200 0.414 0.000 0.813 126 S HN 0.642 nan 8.310 nan 0.000 0.477 127 Y N 2.634 122.833 120.300 -0.168 0.000 2.097 127 Y HA -0.063 4.487 4.550 0.001 0.000 0.282 127 Y C 2.764 178.532 175.900 -0.220 0.000 1.152 127 Y CA 1.158 59.002 58.100 -0.425 0.000 1.136 127 Y CB -1.161 37.039 38.460 -0.433 0.000 0.975 127 Y HN 0.361 nan 8.280 nan 0.000 0.498 128 A N -0.778 121.978 122.820 -0.107 0.000 1.859 128 A HA -0.260 4.061 4.320 0.001 0.000 0.217 128 A C 2.484 179.940 177.584 -0.214 0.000 1.198 128 A CA 2.425 54.337 52.037 -0.208 0.000 0.629 128 A CB -1.460 17.334 19.000 -0.343 0.000 0.830 128 A HN 0.491 nan 8.150 nan 0.000 0.446 129 S N -0.818 114.760 115.700 -0.204 0.000 2.372 129 S HA -0.221 4.250 4.470 0.001 0.000 0.227 129 S C 2.069 176.649 174.600 -0.034 0.000 1.044 129 S CA 1.865 60.038 58.200 -0.044 0.000 1.050 129 S CB -0.387 62.888 63.200 0.125 0.000 0.901 129 S HN 0.525 nan 8.310 nan 0.000 0.447 130 M N 0.342 119.914 119.600 -0.046 0.000 2.175 130 M HA -0.103 4.377 4.480 0.001 0.000 0.264 130 M C 2.370 178.592 176.300 -0.131 0.000 1.063 130 M CA 1.371 56.639 55.300 -0.053 0.000 1.119 130 M CB -0.592 32.001 32.600 -0.010 0.000 1.377 130 M HN 0.429 nan 8.290 nan 0.000 0.415 131 A N 0.873 123.566 122.820 -0.212 0.000 1.898 131 A HA -0.168 4.152 4.320 0.001 0.000 0.214 131 A C 1.961 179.453 177.584 -0.154 0.000 1.183 131 A CA 1.764 53.667 52.037 -0.223 0.000 0.622 131 A CB -0.464 18.364 19.000 -0.286 0.000 0.824 131 A HN 0.509 nan 8.150 nan 0.000 0.444 132 K N 0.379 120.711 120.400 -0.112 0.000 2.209 132 K HA 0.119 4.440 4.320 0.001 0.000 0.204 132 K C 1.557 178.116 176.600 -0.069 0.000 1.048 132 K CA 1.748 57.992 56.287 -0.072 0.000 0.940 132 K CB -0.413 32.064 32.500 -0.039 0.000 0.729 132 K HN 0.240 nan 8.250 nan 0.000 0.451 133 A N 0.316 123.097 122.820 -0.065 0.000 2.030 133 A HA 0.223 4.544 4.320 0.001 0.000 0.215 133 A C 1.901 179.445 177.584 -0.068 0.000 1.164 133 A CA 0.655 52.665 52.037 -0.045 0.000 0.697 133 A CB -0.094 18.899 19.000 -0.011 0.000 0.827 133 A HN 0.310 nan 8.150 nan 0.000 0.457 134 L N -1.194 119.967 121.223 -0.103 0.000 2.701 134 L HA 0.252 4.592 4.340 0.001 0.000 0.238 134 L C 1.886 178.651 176.870 -0.174 0.000 1.106 134 L CA 0.074 54.848 54.840 -0.111 0.000 0.898 134 L CB 0.053 42.056 42.059 -0.092 0.000 1.188 134 L HN 0.295 nan 8.230 nan 0.000 0.508 135 L N 0.990 122.061 121.223 -0.253 0.000 2.127 135 L HA -0.161 4.179 4.340 0.001 0.000 0.211 135 L C -0.443 176.080 176.870 -0.577 0.000 1.089 135 L CA 1.456 56.021 54.840 -0.460 0.000 0.757 135 L CB -0.920 40.783 42.059 -0.594 0.000 0.899 135 L HN 0.200 nan 8.230 nan 0.000 0.434 136 P HA -0.107 nan 4.420 nan 0.000 0.226 136 P C 1.207 178.435 177.300 -0.119 0.000 1.153 136 P CA 1.226 64.204 63.100 -0.204 0.000 0.777 136 P CB -0.015 31.629 31.700 -0.093 0.000 0.794 137 I N -6.066 114.431 120.570 -0.122 0.000 3.889 137 I HA 0.277 4.448 4.170 0.001 0.000 0.332 137 I C 0.017 176.094 176.117 -0.067 0.000 1.493 137 I CA -0.094 61.164 61.300 -0.070 0.000 1.158 137 I CB -0.425 37.547 38.000 -0.047 0.000 1.117 137 I HN -0.244 nan 8.210 nan 0.000 0.411 138 M N 1.592 121.136 119.600 -0.093 0.000 2.318 138 M HA 0.392 4.873 4.480 0.001 0.000 0.347 138 M C -0.363 175.925 176.300 -0.020 0.000 1.175 138 M CA -0.358 54.904 55.300 -0.063 0.000 1.075 138 M CB 1.098 33.644 32.600 -0.090 0.000 1.614 138 M HN 0.089 nan 8.290 nan 0.000 0.456 139 N N 2.592 121.286 118.700 -0.010 0.000 2.444 139 N HA 0.373 5.113 4.740 0.001 0.000 0.255 139 N C -2.394 173.125 175.510 0.014 0.000 1.255 139 N CA -1.034 52.019 53.050 0.005 0.000 0.933 139 N CB 0.151 38.638 38.487 -0.001 0.000 1.143 139 N HN 0.277 nan 8.380 nan 0.000 0.453 140 P HA 0.054 nan 4.420 nan 0.000 0.271 140 P C 0.499 177.806 177.300 0.011 0.000 1.233 140 P CA 0.404 63.521 63.100 0.029 0.000 0.789 140 P CB 0.296 32.010 31.700 0.023 0.000 0.951 141 G N 0.346 109.153 108.800 0.012 0.000 2.283 141 G HA2 -0.164 3.797 3.960 0.001 0.000 0.280 141 G HA3 -0.164 3.797 3.960 0.001 0.000 0.280 141 G C 0.657 175.557 174.900 -0.000 0.000 1.029 141 G CA 0.104 45.203 45.100 -0.002 0.000 0.840 141 G HN 0.855 nan 8.290 nan 0.000 0.505 142 G N -1.284 107.521 108.800 0.008 0.000 2.547 142 G HA2 0.630 4.591 3.960 0.001 0.000 0.291 142 G HA3 0.630 4.591 3.960 0.001 0.000 0.291 142 G C -0.109 174.796 174.900 0.009 0.000 1.211 142 G CA 0.506 45.608 45.100 0.003 0.000 0.950 142 G HN 0.986 nan 8.290 nan 0.000 0.504 143 S N -0.903 114.803 115.700 0.009 0.000 2.538 143 S HA 0.633 5.103 4.470 0.001 0.000 0.288 143 S C -0.613 173.996 174.600 0.015 0.000 1.108 143 S CA -0.714 57.499 58.200 0.021 0.000 0.971 143 S CB 0.682 63.903 63.200 0.034 0.000 1.041 143 S HN 0.426 nan 8.310 nan 0.000 0.483 144 I N 3.533 124.118 120.570 0.025 0.000 2.509 144 I HA 0.649 4.820 4.170 0.001 0.000 0.293 144 I C -0.928 175.253 176.117 0.105 0.000 1.020 144 I CA -0.971 60.337 61.300 0.014 0.000 1.088 144 I CB 1.804 39.759 38.000 -0.076 0.000 1.267 144 I HN 0.255 nan 8.210 nan 0.000 0.430 145 V N 3.496 123.500 119.914 0.150 0.000 2.760 145 V HA 0.773 4.893 4.120 0.001 0.000 0.309 145 V C 0.164 176.452 176.094 0.323 0.000 1.077 145 V CA -0.360 62.063 62.300 0.206 0.000 0.910 145 V CB 2.299 34.200 31.823 0.130 0.000 1.008 145 V HN 0.997 nan 8.190 nan 0.000 0.424 146 G N 3.545 112.518 108.800 0.289 0.000 2.537 146 G HA2 0.701 4.661 3.960 0.001 0.000 0.308 146 G HA3 0.701 4.661 3.960 0.001 0.000 0.308 146 G C -1.085 173.876 174.900 0.103 0.000 1.237 146 G CA -0.830 44.426 45.100 0.260 0.000 0.968 146 G HN 0.373 nan 8.290 nan 0.000 0.481 147 M N 1.403 121.078 119.600 0.126 0.000 2.209 147 M HA 0.417 4.898 4.480 0.001 0.000 0.355 147 M C -0.749 175.580 176.300 0.047 0.000 1.171 147 M CA -1.184 54.161 55.300 0.075 0.000 1.069 147 M CB 1.136 33.789 32.600 0.087 0.000 1.622 147 M HN 0.593 nan 8.290 nan 0.000 0.459 148 D N 1.504 121.914 120.400 0.018 0.000 2.414 148 D HA 0.666 5.307 4.640 0.001 0.000 0.241 148 D C -1.870 174.508 176.300 0.130 0.000 1.008 148 D CA -0.189 53.824 54.000 0.020 0.000 1.001 148 D CB 1.625 42.378 40.800 -0.077 0.000 1.277 148 D HN 0.362 nan 8.370 nan 0.000 0.538 149 F N 1.459 121.365 119.950 -0.074 0.000 3.051 149 F HA 0.183 4.711 4.527 0.001 0.000 0.363 149 F C -0.997 174.772 175.800 -0.051 0.000 1.257 149 F CA -0.953 57.001 58.000 -0.077 0.000 1.126 149 F CB 0.920 39.848 39.000 -0.121 0.000 1.476 149 F HN 0.165 nan 8.300 nan 0.000 0.576 150 D N 7.788 127.994 120.400 -0.323 0.000 3.167 150 D HA -0.049 4.592 4.640 0.001 0.000 0.232 150 D C -1.863 174.291 176.300 -0.244 0.000 1.231 150 D CA -0.112 53.763 54.000 -0.208 0.000 0.845 150 D CB 0.953 41.681 40.800 -0.121 0.000 1.157 150 D HN 0.313 nan 8.370 nan 0.000 0.576 151 P HA 0.061 nan 4.420 nan 0.000 0.280 151 P C 0.764 178.025 177.300 -0.066 0.000 1.431 151 P CA -0.106 62.944 63.100 -0.084 0.000 1.058 151 P CB 0.220 31.910 31.700 -0.017 0.000 1.521 152 S N -0.416 115.246 115.700 -0.063 0.000 2.547 152 S HA 0.002 4.473 4.470 0.001 0.000 0.235 152 S C 0.815 175.375 174.600 -0.068 0.000 0.980 152 S CA 0.245 58.416 58.200 -0.049 0.000 0.941 152 S CB -0.507 62.673 63.200 -0.032 0.000 0.763 152 S HN 0.066 nan 8.310 nan 0.000 0.532 153 R N -0.010 120.438 120.500 -0.086 0.000 2.604 153 R HA 0.647 4.988 4.340 0.001 0.000 0.281 153 R C -0.858 175.390 176.300 -0.086 0.000 1.020 153 R CA -0.072 55.975 56.100 -0.088 0.000 0.899 153 R CB 1.928 32.168 30.300 -0.101 0.000 1.205 153 R HN 0.248 nan 8.270 nan 0.000 0.450 154 A N 4.593 127.361 122.820 -0.087 0.000 2.462 154 A HA 0.407 4.728 4.320 0.001 0.000 0.243 154 A C 0.139 177.693 177.584 -0.050 0.000 1.076 154 A CA 0.066 52.049 52.037 -0.090 0.000 0.773 154 A CB 0.136 19.055 19.000 -0.134 0.000 1.010 154 A HN 0.690 nan 8.150 nan 0.000 0.493 155 M N 2.156 121.757 119.600 0.002 0.000 2.716 155 M HA 0.714 5.195 4.480 0.001 0.000 0.307 155 M C -2.722 173.651 176.300 0.121 0.000 1.223 155 M CA -1.969 53.386 55.300 0.092 0.000 0.871 155 M CB 1.551 34.261 32.600 0.184 0.000 1.739 155 M HN 0.432 nan 8.290 nan 0.000 0.475 156 P HA 0.557 nan 4.420 nan 0.000 0.283 156 P C 0.045 177.409 177.300 0.107 0.000 1.278 156 P CA 0.120 63.270 63.100 0.084 0.000 0.834 156 P CB 1.725 33.450 31.700 0.042 0.000 1.150 157 A N -0.132 122.705 122.820 0.028 0.000 3.275 157 A HA -0.334 3.986 4.320 0.001 0.000 0.241 157 A C 1.573 179.110 177.584 -0.079 0.000 0.607 157 A CA 1.891 53.889 52.037 -0.064 0.000 1.181 157 A CB -3.099 15.790 19.000 -0.184 0.000 1.304 157 A HN 0.536 nan 8.150 nan 0.000 0.682 158 Y N 0.121 120.465 120.300 0.073 0.000 2.373 158 Y HA -0.003 4.548 4.550 0.001 0.000 0.293 158 Y C 1.713 177.681 175.900 0.113 0.000 1.129 158 Y CA 0.938 59.092 58.100 0.091 0.000 1.226 158 Y CB -0.202 38.339 38.460 0.133 0.000 1.000 158 Y HN 0.662 nan 8.280 nan 0.000 0.549 159 N N -1.325 117.527 118.700 0.253 0.000 1.129 159 N HA -0.343 4.398 4.740 0.001 0.000 0.117 159 N C 0.604 176.221 175.510 0.179 0.000 0.722 159 N CA 1.712 54.894 53.050 0.220 0.000 0.850 159 N CB -1.523 37.180 38.487 0.359 0.000 1.124 159 N HN 0.442 nan 8.380 nan 0.000 0.607 160 W N 0.189 121.656 121.300 0.278 0.000 2.504 160 W HA 0.040 4.701 4.660 0.003 0.000 0.257 160 W C 2.315 178.926 176.519 0.153 0.000 1.225 160 W CA 0.388 57.846 57.345 0.188 0.000 1.205 160 W CB -0.228 29.270 29.460 0.064 0.000 1.137 160 W HN 0.319 nan 8.180 nan 0.000 0.612 161 M N -0.974 118.814 119.600 0.313 0.000 2.514 161 M HA -0.008 4.472 4.480 0.001 0.000 0.258 161 M C 1.599 178.028 176.300 0.214 0.000 1.119 161 M CA 1.178 56.622 55.300 0.241 0.000 1.111 161 M CB -0.752 31.987 32.600 0.232 0.000 1.390 161 M HN -0.173 nan 8.290 nan 0.000 0.475 162 T N -0.134 114.543 114.554 0.206 0.000 3.009 162 T HA 0.016 4.367 4.350 0.001 0.000 0.258 162 T C 1.830 176.600 174.700 0.116 0.000 1.063 162 T CA 0.660 62.842 62.100 0.137 0.000 1.139 162 T CB 0.309 69.236 68.868 0.099 0.000 0.890 162 T HN 0.079 nan 8.240 nan 0.000 0.471 163 V N 1.770 121.770 119.914 0.144 0.000 2.307 163 V HA -0.095 4.025 4.120 0.001 0.000 0.245 163 V C 2.855 179.068 176.094 0.197 0.000 1.045 163 V CA 1.747 64.142 62.300 0.159 0.000 1.024 163 V CB -1.008 30.949 31.823 0.222 0.000 0.651 163 V HN 0.492 nan 8.190 nan 0.000 0.449 164 A N -0.549 122.412 122.820 0.235 0.000 1.986 164 A HA -0.254 4.067 4.320 0.001 0.000 0.220 164 A C 2.265 179.941 177.584 0.152 0.000 1.171 164 A CA 1.932 54.092 52.037 0.204 0.000 0.640 164 A CB -0.380 18.742 19.000 0.204 0.000 0.811 164 A HN 0.552 nan 8.150 nan 0.000 0.451 165 K N -0.754 119.725 120.400 0.133 0.000 2.116 165 K HA 0.006 4.327 4.320 0.001 0.000 0.203 165 K C 2.334 178.972 176.600 0.064 0.000 1.052 165 K CA 0.972 57.316 56.287 0.094 0.000 0.952 165 K CB -0.249 32.314 32.500 0.104 0.000 0.729 165 K HN 0.388 nan 8.250 nan 0.000 0.446 166 S N 1.322 117.063 115.700 0.069 0.000 2.372 166 S HA -0.240 4.230 4.470 0.001 0.000 0.227 166 S C 2.114 176.755 174.600 0.068 0.000 1.044 166 S CA 1.621 59.854 58.200 0.055 0.000 1.050 166 S CB -0.277 62.960 63.200 0.062 0.000 0.901 166 S HN 0.463 nan 8.310 nan 0.000 0.447 167 A N 1.316 124.197 122.820 0.102 0.000 1.883 167 A HA -0.075 4.246 4.320 0.001 0.000 0.217 167 A C 2.110 179.739 177.584 0.075 0.000 1.186 167 A CA 1.380 53.485 52.037 0.114 0.000 0.624 167 A CB -0.887 18.205 19.000 0.154 0.000 0.822 167 A HN 0.494 nan 8.150 nan 0.000 0.444 168 L N -0.510 120.740 121.223 0.045 0.000 2.089 168 L HA -0.258 4.083 4.340 0.001 0.000 0.213 168 L C 2.486 179.297 176.870 -0.098 0.000 1.079 168 L CA 2.286 57.099 54.840 -0.045 0.000 0.758 168 L CB -0.537 41.483 42.059 -0.066 0.000 0.891 168 L HN 0.571 nan 8.230 nan 0.000 0.433 169 E N -1.462 118.709 120.200 -0.049 0.000 2.152 169 E HA -0.183 4.168 4.350 0.001 0.000 0.192 169 E C 2.197 178.773 176.600 -0.040 0.000 0.983 169 E CA 1.138 57.502 56.400 -0.060 0.000 0.818 169 E CB 0.117 29.798 29.700 -0.031 0.000 0.758 169 E HN 0.282 nan 8.360 nan 0.000 0.467 170 S N -0.319 115.388 115.700 0.011 0.000 2.446 170 S HA -0.034 4.436 4.470 0.001 0.000 0.225 170 S C 1.898 176.569 174.600 0.117 0.000 1.016 170 S CA 0.173 58.403 58.200 0.049 0.000 0.943 170 S CB 0.249 63.518 63.200 0.114 0.000 0.786 170 S HN 0.030 nan 8.310 nan 0.000 0.508 171 V N 2.374 122.351 119.914 0.105 0.000 2.407 171 V HA -0.073 4.048 4.120 0.001 0.000 0.245 171 V C 2.328 178.513 176.094 0.152 0.000 1.041 171 V CA 1.797 64.202 62.300 0.175 0.000 1.040 171 V CB -0.776 31.119 31.823 0.119 0.000 0.671 171 V HN 0.560 nan 8.190 nan 0.000 0.455 172 N N 0.643 119.358 118.700 0.025 0.000 2.137 172 N HA -0.239 4.501 4.740 0.001 0.000 0.190 172 N C 1.928 177.464 175.510 0.043 0.000 1.017 172 N CA 1.865 54.935 53.050 0.033 0.000 0.859 172 N CB -0.221 38.185 38.487 -0.135 0.000 1.002 172 N HN 0.371 nan 8.380 nan 0.000 0.428 173 R N -1.426 119.043 120.500 -0.051 0.000 2.081 173 R HA -0.060 4.280 4.340 0.001 0.000 0.235 173 R C 1.875 178.083 176.300 -0.155 0.000 1.131 173 R CA 1.496 57.500 56.100 -0.160 0.000 0.960 173 R CB -0.350 29.759 30.300 -0.319 0.000 0.856 173 R HN 0.268 nan 8.270 nan 0.000 0.436 174 F N -0.162 119.810 119.950 0.037 0.000 2.113 174 F HA -0.159 4.369 4.527 0.001 0.000 0.297 174 F C 2.348 178.174 175.800 0.044 0.000 1.103 174 F CA 0.875 58.896 58.000 0.036 0.000 1.248 174 F CB -0.754 38.264 39.000 0.029 0.000 0.999 174 F HN -0.223 nan 8.300 nan 0.000 0.475 175 V N 0.010 120.053 119.914 0.215 0.000 2.469 175 V HA -0.308 3.812 4.120 0.001 0.000 0.251 175 V C 2.534 178.699 176.094 0.117 0.000 1.064 175 V CA 1.638 64.026 62.300 0.147 0.000 1.066 175 V CB -1.307 30.609 31.823 0.154 0.000 0.667 175 V HN 0.366 nan 8.190 nan 0.000 0.461 176 A N -0.561 122.318 122.820 0.099 0.000 1.972 176 A HA -0.213 4.107 4.320 0.001 0.000 0.219 176 A C 2.417 180.041 177.584 0.066 0.000 1.169 176 A CA 1.571 53.650 52.037 0.069 0.000 0.635 176 A CB -0.481 18.540 19.000 0.036 0.000 0.810 176 A HN 0.444 nan 8.150 nan 0.000 0.446 177 R N -0.447 120.098 120.500 0.075 0.000 2.070 177 R HA -0.119 4.221 4.340 0.001 0.000 0.233 177 R C 1.972 178.325 176.300 0.087 0.000 1.137 177 R CA 1.585 57.733 56.100 0.079 0.000 0.945 177 R CB -0.223 30.154 30.300 0.128 0.000 0.845 177 R HN 0.549 nan 8.270 nan 0.000 0.430 178 E N 0.066 120.334 120.200 0.114 0.000 2.107 178 E HA -0.095 4.256 4.350 0.001 0.000 0.191 178 E C 1.813 178.531 176.600 0.198 0.000 0.982 178 E CA 1.025 57.503 56.400 0.131 0.000 0.809 178 E CB -0.155 29.630 29.700 0.141 0.000 0.756 178 E HN 0.311 nan 8.360 nan 0.000 0.459 179 A N 1.371 124.296 122.820 0.176 0.000 2.014 179 A HA 0.008 4.329 4.320 0.001 0.000 0.218 179 A C 2.456 180.153 177.584 0.189 0.000 1.163 179 A CA 1.455 53.621 52.037 0.215 0.000 0.652 179 A CB -0.962 18.100 19.000 0.104 0.000 0.808 179 A HN 0.314 nan 8.150 nan 0.000 0.449 180 G N 0.673 109.535 108.800 0.103 0.000 2.469 180 G HA2 -0.280 3.680 3.960 0.001 0.000 0.220 180 G HA3 -0.280 3.680 3.960 0.001 0.000 0.220 180 G C 1.534 176.441 174.900 0.012 0.000 1.136 180 G CA 1.097 46.228 45.100 0.052 0.000 0.759 180 G HN 0.593 nan 8.290 nan 0.000 0.562 181 K N -0.328 120.043 120.400 -0.049 0.000 2.280 181 K HA -0.070 4.251 4.320 0.001 0.000 0.202 181 K C 1.520 177.942 176.600 -0.296 0.000 1.047 181 K CA 0.821 56.983 56.287 -0.207 0.000 0.942 181 K CB -0.189 32.106 32.500 -0.341 0.000 0.739 181 K HN 0.527 nan 8.250 nan 0.000 0.457 182 Y N 0.489 120.788 120.300 -0.002 0.000 2.457 182 Y HA 0.208 4.758 4.550 0.001 0.000 0.263 182 Y C 1.248 177.144 175.900 -0.006 0.000 1.164 182 Y CA 0.075 58.172 58.100 -0.005 0.000 1.274 182 Y CB 0.377 38.832 38.460 -0.008 0.000 1.097 182 Y HN 0.244 nan 8.280 nan 0.000 0.523 183 G N 1.023 109.884 108.800 0.103 0.000 2.273 183 G HA2 -0.246 3.715 3.960 0.001 0.000 0.280 183 G HA3 -0.246 3.715 3.960 0.001 0.000 0.280 183 G C -0.325 174.618 174.900 0.073 0.000 1.047 183 G CA 0.423 45.561 45.100 0.064 0.000 0.869 183 G HN 0.178 nan 8.290 nan 0.000 0.502 184 V N -0.768 119.205 119.914 0.099 0.000 2.815 184 V HA 0.755 4.875 4.120 0.001 0.000 0.314 184 V C 0.585 176.712 176.094 0.055 0.000 1.064 184 V CA -1.017 61.322 62.300 0.064 0.000 0.952 184 V CB 1.979 33.834 31.823 0.052 0.000 1.020 184 V HN 0.425 nan 8.190 nan 0.000 0.439 185 R N 1.260 121.783 120.500 0.039 0.000 2.604 185 R HA 0.708 5.049 4.340 0.001 0.000 0.287 185 R C -0.680 175.650 176.300 0.050 0.000 0.970 185 R CA -0.246 55.880 56.100 0.043 0.000 0.946 185 R CB 1.860 32.183 30.300 0.037 0.000 1.127 185 R HN 0.731 nan 8.270 nan 0.000 0.473 186 S N 1.792 117.534 115.700 0.070 0.000 2.647 186 S HA 0.573 5.044 4.470 0.001 0.000 0.300 186 S C -1.293 173.378 174.600 0.118 0.000 1.129 186 S CA -0.732 57.538 58.200 0.117 0.000 1.029 186 S CB 0.587 63.875 63.200 0.147 0.000 1.007 186 S HN 0.683 nan 8.310 nan 0.000 0.484 187 N N 2.084 120.860 118.700 0.128 0.000 2.525 187 N HA 0.684 5.424 4.740 0.001 0.000 0.270 187 N C -2.086 173.439 175.510 0.025 0.000 1.321 187 N CA -0.738 52.345 53.050 0.054 0.000 0.797 187 N CB 1.110 39.617 38.487 0.035 0.000 1.529 187 N HN 0.390 nan 8.380 nan 0.000 0.491 188 L N 1.073 122.264 121.223 -0.054 0.000 2.365 188 L HA 0.573 4.914 4.340 0.001 0.000 0.273 188 L C -1.026 175.773 176.870 -0.118 0.000 1.000 188 L CA -0.915 53.865 54.840 -0.100 0.000 0.819 188 L CB 1.843 43.803 42.059 -0.165 0.000 1.284 188 L HN 0.355 nan 8.230 nan 0.000 0.418 189 V N 2.874 122.738 119.914 -0.083 0.000 2.350 189 V HA 0.682 4.802 4.120 0.001 0.000 0.276 189 V C 0.325 176.347 176.094 -0.119 0.000 1.028 189 V CA -0.834 61.404 62.300 -0.103 0.000 0.860 189 V CB 1.327 33.139 31.823 -0.019 0.000 0.990 189 V HN 0.855 nan 8.190 nan 0.000 0.453 190 A N 4.700 127.371 122.820 -0.248 0.000 2.279 190 A HA 0.811 5.132 4.320 0.001 0.000 0.306 190 A C 0.495 178.021 177.584 -0.097 0.000 1.300 190 A CA -0.088 51.823 52.037 -0.209 0.000 0.925 190 A CB 0.358 19.071 19.000 -0.478 0.000 1.152 190 A HN 1.146 nan 8.150 nan 0.000 0.544 191 A N 2.435 125.279 122.820 0.040 0.000 2.271 191 A HA 0.763 5.084 4.320 0.001 0.000 0.288 191 A C 0.829 178.429 177.584 0.026 0.000 1.094 191 A CA 0.141 52.222 52.037 0.074 0.000 0.828 191 A CB 0.312 19.392 19.000 0.133 0.000 1.091 191 A HN 1.394 nan 8.150 nan 0.000 0.493 192 G N -0.742 107.892 108.800 -0.277 0.000 2.535 192 G HA2 0.575 4.536 3.960 0.001 0.000 0.303 192 G HA3 0.575 4.536 3.960 0.001 0.000 0.303 192 G C -2.839 171.858 174.900 -0.338 0.000 1.237 192 G CA -1.525 43.055 45.100 -0.867 0.000 0.986 192 G HN 0.547 nan 8.290 nan 0.000 0.494 193 P HA 0.278 nan 4.420 nan 0.000 0.271 193 P C -0.654 176.763 177.300 0.195 0.000 1.216 193 P CA -0.067 62.927 63.100 -0.176 0.000 0.771 193 P CB 0.985 32.516 31.700 -0.282 0.000 0.864 194 I N 3.422 124.024 120.570 0.052 0.000 2.545 194 I HA 0.258 4.429 4.170 0.001 0.000 0.292 194 I C 0.762 176.854 176.117 -0.042 0.000 1.040 194 I CA -0.883 60.428 61.300 0.019 0.000 1.068 194 I CB 2.238 40.248 38.000 0.016 0.000 1.251 194 I HN 0.195 nan 8.210 nan 0.000 0.424 195 R N 3.706 124.167 120.500 -0.065 0.000 2.878 195 R HA 0.183 4.523 4.340 0.001 0.000 0.239 195 R C 0.168 176.433 176.300 -0.059 0.000 1.515 195 R CA -0.070 55.995 56.100 -0.059 0.000 1.210 195 R CB -0.134 30.132 30.300 -0.056 0.000 1.209 195 R HN 0.535 nan 8.270 nan 0.000 0.610 196 T N 1.313 115.839 114.554 -0.047 0.000 2.770 196 T HA 0.157 4.507 4.350 0.001 0.000 0.281 196 T C 1.817 176.502 174.700 -0.026 0.000 0.981 196 T CA -0.572 61.509 62.100 -0.030 0.000 0.955 196 T CB 0.974 69.831 68.868 -0.018 0.000 1.060 196 T HN 0.376 nan 8.240 nan 0.000 0.531 197 L N 1.209 122.423 121.223 -0.016 0.000 1.937 197 L HA -0.035 4.306 4.340 0.001 0.000 0.213 197 L C 2.630 179.491 176.870 -0.015 0.000 1.077 197 L CA 2.029 56.859 54.840 -0.016 0.000 0.758 197 L CB -1.008 41.045 42.059 -0.010 0.000 0.888 197 L HN 0.830 nan 8.230 nan 0.000 0.433 198 A N -0.651 122.165 122.820 -0.006 0.000 2.194 198 A HA -0.292 4.028 4.320 0.001 0.000 0.220 198 A C 2.014 179.581 177.584 -0.027 0.000 1.162 198 A CA 2.081 54.113 52.037 -0.008 0.000 0.674 198 A CB -0.537 18.468 19.000 0.008 0.000 0.789 198 A HN 0.637 nan 8.150 nan 0.000 0.470 199 M N -0.479 119.101 119.600 -0.033 0.000 2.115 199 M HA 0.001 4.482 4.480 0.001 0.000 0.261 199 M C 2.148 178.423 176.300 -0.042 0.000 1.079 199 M CA 2.214 57.486 55.300 -0.047 0.000 1.143 199 M CB -0.708 31.863 32.600 -0.050 0.000 1.332 199 M HN 0.220 nan 8.290 nan 0.000 0.421 200 S N 1.092 116.772 115.700 -0.034 0.000 2.389 200 S HA -0.279 4.191 4.470 0.001 0.000 0.229 200 S C 2.072 176.655 174.600 -0.028 0.000 1.048 200 S CA 1.986 60.168 58.200 -0.029 0.000 1.117 200 S CB -1.256 61.928 63.200 -0.027 0.000 1.020 200 S HN 0.723 nan 8.310 nan 0.000 0.430 201 A N 1.275 124.080 122.820 -0.025 0.000 1.884 201 A HA -0.199 4.122 4.320 0.001 0.000 0.219 201 A C 2.213 179.778 177.584 -0.031 0.000 1.197 201 A CA 2.065 54.088 52.037 -0.023 0.000 0.637 201 A CB -0.917 18.073 19.000 -0.017 0.000 0.827 201 A HN 0.622 nan 8.150 nan 0.000 0.450 202 I N -0.047 120.497 120.570 -0.043 0.000 2.361 202 I HA -0.155 4.015 4.170 0.001 0.000 0.251 202 I C 1.679 177.763 176.117 -0.055 0.000 1.133 202 I CA 1.986 63.251 61.300 -0.059 0.000 1.413 202 I CB -0.080 37.867 38.000 -0.089 0.000 1.073 202 I HN 0.095 nan 8.210 nan 0.000 0.424 203 V N 1.088 120.975 119.914 -0.045 0.000 3.380 203 V HA 0.240 4.361 4.120 0.001 0.000 0.268 203 V C 1.740 177.820 176.094 -0.023 0.000 1.168 203 V CA 0.636 62.917 62.300 -0.032 0.000 1.156 203 V CB -2.173 29.637 31.823 -0.022 0.000 0.785 203 V HN 0.531 nan 8.190 nan 0.000 0.487 204 G N 0.625 109.410 108.800 -0.024 0.000 2.829 204 G HA2 0.422 4.382 3.960 0.001 0.000 0.173 204 G HA3 0.422 4.382 3.960 0.001 0.000 0.173 204 G C 1.141 176.029 174.900 -0.020 0.000 1.476 204 G CA 0.182 45.271 45.100 -0.018 0.000 1.072 204 G HN 0.329 nan 8.290 nan 0.000 0.577 205 G N -0.403 108.387 108.800 -0.017 0.000 2.623 205 G HA2 0.269 4.230 3.960 0.001 0.000 0.214 205 G HA3 0.269 4.230 3.960 0.001 0.000 0.214 205 G C 1.832 176.720 174.900 -0.020 0.000 1.138 205 G CA 1.418 46.508 45.100 -0.016 0.000 0.794 205 G HN 0.988 nan 8.290 nan 0.000 0.535 206 A N 1.109 123.915 122.820 -0.023 0.000 1.826 206 A HA -0.263 4.057 4.320 0.001 0.000 0.267 206 A C 2.137 179.704 177.584 -0.028 0.000 2.510 206 A CA 2.140 54.162 52.037 -0.025 0.000 0.865 206 A CB -0.837 18.145 19.000 -0.030 0.000 0.830 206 A HN 0.348 nan 8.150 nan 0.000 0.508 207 L N -2.029 119.170 121.223 -0.040 0.000 2.477 207 L HA 0.358 4.699 4.340 0.001 0.000 0.220 207 L C 1.179 178.031 176.870 -0.031 0.000 1.106 207 L CA 1.713 56.529 54.840 -0.041 0.000 0.851 207 L CB -0.758 41.263 42.059 -0.064 0.000 0.994 207 L HN 0.915 nan 8.230 nan 0.000 0.462 208 G N -1.500 107.283 108.800 -0.029 0.000 2.320 208 G HA2 0.075 4.036 3.960 0.001 0.000 0.297 208 G HA3 0.075 4.036 3.960 0.001 0.000 0.297 208 G C 0.051 174.938 174.900 -0.021 0.000 1.344 208 G CA -0.408 44.680 45.100 -0.020 0.000 0.851 208 G HN -0.190 nan 8.290 nan 0.000 0.567 209 E N -0.299 119.893 120.200 -0.014 0.000 2.042 209 E HA 0.045 4.395 4.350 0.001 0.000 0.189 209 E C 2.345 178.937 176.600 -0.013 0.000 0.974 209 E CA 1.396 57.788 56.400 -0.012 0.000 0.806 209 E CB 0.001 29.697 29.700 -0.007 0.000 0.769 209 E HN 0.551 nan 8.360 nan 0.000 0.451 210 E N 1.019 121.212 120.200 -0.012 0.000 2.051 210 E HA -0.105 4.246 4.350 0.001 0.000 0.192 210 E C 1.972 178.560 176.600 -0.020 0.000 0.991 210 E CA 1.316 57.710 56.400 -0.011 0.000 0.799 210 E CB -0.439 29.257 29.700 -0.007 0.000 0.748 210 E HN 0.260 nan 8.360 nan 0.000 0.449 211 A N 1.045 123.847 122.820 -0.030 0.000 1.869 211 A HA -0.243 4.078 4.320 0.001 0.000 0.218 211 A C 2.528 180.073 177.584 -0.064 0.000 1.203 211 A CA 2.373 54.377 52.037 -0.055 0.000 0.638 211 A CB -1.694 17.268 19.000 -0.064 0.000 0.831 211 A HN 0.379 nan 8.150 nan 0.000 0.450 212 G N -0.883 107.886 108.800 -0.051 0.000 2.469 212 G HA2 -0.059 3.901 3.960 0.001 0.000 0.219 212 G HA3 -0.059 3.901 3.960 0.001 0.000 0.219 212 G C 1.672 176.557 174.900 -0.025 0.000 1.150 212 G CA 1.715 46.789 45.100 -0.044 0.000 0.763 212 G HN 1.065 nan 8.290 nan 0.000 0.561 213 A N -0.378 122.433 122.820 -0.014 0.000 2.119 213 A HA 0.124 4.445 4.320 0.001 0.000 0.217 213 A C 2.247 179.836 177.584 0.009 0.000 1.153 213 A CA 1.582 53.619 52.037 0.001 0.000 0.692 213 A CB -0.162 18.839 19.000 0.002 0.000 0.799 213 A HN 0.472 nan 8.150 nan 0.000 0.458 214 Q N -1.031 118.769 119.800 -0.000 0.000 2.212 214 Q HA 0.016 4.356 4.340 0.001 0.000 0.199 214 Q C 1.575 177.596 176.000 0.037 0.000 0.950 214 Q CA 0.720 56.533 55.803 0.016 0.000 0.863 214 Q CB -0.108 28.630 28.738 0.000 0.000 0.944 214 Q HN 0.579 nan 8.270 nan 0.000 0.465 215 I N 0.742 121.312 120.570 -0.001 0.000 2.133 215 I HA -0.289 3.882 4.170 0.001 0.000 0.238 215 I C 2.385 178.545 176.117 0.071 0.000 1.074 215 I CA 1.447 62.762 61.300 0.025 0.000 1.342 215 I CB -0.821 37.153 38.000 -0.043 0.000 1.053 215 I HN 0.153 nan 8.210 nan 0.000 0.404 216 Q N 0.444 120.270 119.800 0.043 0.000 2.165 216 Q HA -0.265 4.075 4.340 0.001 0.000 0.215 216 Q C 2.195 178.244 176.000 0.081 0.000 1.010 216 Q CA 2.264 58.098 55.803 0.051 0.000 0.896 216 Q CB -0.593 28.163 28.738 0.030 0.000 0.956 216 Q HN 0.543 nan 8.270 nan 0.000 0.413 217 L N -0.839 120.435 121.223 0.085 0.000 2.095 217 L HA -0.066 4.274 4.340 0.001 0.000 0.204 217 L C 2.292 179.250 176.870 0.147 0.000 1.080 217 L CA 0.560 55.458 54.840 0.098 0.000 0.759 217 L CB -0.333 41.772 42.059 0.076 0.000 0.914 217 L HN 0.411 nan 8.230 nan 0.000 0.439 218 L N 0.001 121.331 121.223 0.178 0.000 2.017 218 L HA -0.257 4.084 4.340 0.001 0.000 0.208 218 L C 2.279 179.355 176.870 0.344 0.000 1.073 218 L CA 1.896 56.900 54.840 0.274 0.000 0.745 218 L CB -0.501 41.748 42.059 0.316 0.000 0.894 218 L HN 0.403 nan 8.230 nan 0.000 0.432 219 E N -0.259 120.088 120.200 0.245 0.000 2.219 219 E HA -0.259 4.091 4.350 0.001 0.000 0.198 219 E C 1.746 178.510 176.600 0.274 0.000 0.998 219 E CA 1.641 58.170 56.400 0.216 0.000 0.818 219 E CB 0.173 29.951 29.700 0.131 0.000 0.741 219 E HN 0.672 nan 8.360 nan 0.000 0.477 220 E N -1.330 119.009 120.200 0.232 0.000 2.251 220 E HA 0.016 4.366 4.350 0.001 0.000 0.194 220 E C 2.119 178.850 176.600 0.218 0.000 0.964 220 E CA 0.436 56.958 56.400 0.204 0.000 0.868 220 E CB 0.045 29.824 29.700 0.131 0.000 0.828 220 E HN 0.249 nan 8.360 nan 0.000 0.481 221 G N 2.026 110.956 108.800 0.217 0.000 2.476 221 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 221 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 221 G C 1.120 176.112 174.900 0.154 0.000 1.164 221 G CA 0.510 45.697 45.100 0.144 0.000 0.768 221 G HN 0.224 nan 8.290 nan 0.000 0.560 222 W N 1.112 122.449 121.300 0.061 0.000 2.194 222 W HA -0.167 4.494 4.660 0.001 0.000 0.325 222 W C 2.373 178.963 176.519 0.117 0.000 1.247 222 W CA 1.853 59.233 57.345 0.059 0.000 1.129 222 W CB -0.817 28.693 29.460 0.083 0.000 1.146 222 W HN 0.267 nan 8.180 nan 0.000 0.471 223 D N -0.109 120.593 120.400 0.503 0.000 2.254 223 D HA -0.226 4.415 4.640 0.001 0.000 0.201 223 D C 1.969 178.385 176.300 0.194 0.000 0.998 223 D CA 1.523 55.734 54.000 0.351 0.000 0.885 223 D CB -0.054 40.913 40.800 0.279 0.000 0.915 223 D HN 0.401 nan 8.370 nan 0.000 0.460 224 Q N -0.014 119.873 119.800 0.145 0.000 1.965 224 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 224 Q C 2.487 178.508 176.000 0.034 0.000 0.981 224 Q CA 0.789 56.636 55.803 0.075 0.000 0.834 224 Q CB -0.203 28.568 28.738 0.055 0.000 0.900 224 Q HN 0.243 nan 8.270 nan 0.000 0.426 225 R N 0.669 121.161 120.500 -0.013 0.000 2.094 225 R HA -0.078 4.262 4.340 0.001 0.000 0.239 225 R C 0.889 177.144 176.300 -0.075 0.000 1.137 225 R CA 0.866 56.911 56.100 -0.091 0.000 0.943 225 R CB -0.505 29.665 30.300 -0.217 0.000 0.850 225 R HN 0.169 nan 8.270 nan 0.000 0.433 226 A N 1.969 124.767 122.820 -0.036 0.000 2.517 226 A HA 0.046 4.367 4.320 0.001 0.000 0.284 226 A C -1.740 175.883 177.584 0.066 0.000 1.195 226 A CA -0.807 51.256 52.037 0.044 0.000 0.873 226 A CB -0.114 19.012 19.000 0.210 0.000 1.055 226 A HN 0.134 nan 8.150 nan 0.000 0.538 227 P HA -0.219 nan 4.420 nan 0.000 0.218 227 P C 1.005 178.341 177.300 0.059 0.000 1.146 227 P CA 1.576 64.697 63.100 0.034 0.000 0.820 227 P CB -0.040 31.671 31.700 0.018 0.000 0.778 228 I N -6.594 114.030 120.570 0.090 0.000 3.941 228 I HA 0.457 4.627 4.170 0.001 0.000 0.335 228 I C 0.773 176.971 176.117 0.135 0.000 1.402 228 I CA -0.135 61.224 61.300 0.098 0.000 1.112 228 I CB -0.433 37.628 38.000 0.102 0.000 1.043 228 I HN -0.026 nan 8.210 nan 0.000 0.395 229 G N 1.601 110.499 108.800 0.165 0.000 2.760 229 G HA2 -0.270 3.690 3.960 0.001 0.000 0.246 229 G HA3 -0.270 3.690 3.960 0.001 0.000 0.246 229 G C -1.271 173.864 174.900 0.392 0.000 1.359 229 G CA -0.074 45.157 45.100 0.219 0.000 0.861 229 G HN 0.555 nan 8.290 nan 0.000 0.541 230 W N 1.400 122.782 121.300 0.136 0.000 3.268 230 W HA 0.428 5.089 4.660 0.001 0.000 0.330 230 W C -0.889 175.685 176.519 0.091 0.000 1.074 230 W CA -0.827 56.614 57.345 0.160 0.000 1.263 230 W CB 1.393 31.054 29.460 0.334 0.000 1.250 230 W HN 0.685 nan 8.180 nan 0.000 0.425 231 N N 5.351 123.684 118.700 -0.611 0.000 2.415 231 N HA 0.102 4.843 4.740 0.001 0.000 0.246 231 N C 0.809 175.832 175.510 -0.812 0.000 1.078 231 N CA 0.050 52.773 53.050 -0.545 0.000 0.942 231 N CB 0.988 39.243 38.487 -0.387 0.000 1.140 231 N HN 0.473 nan 8.380 nan 0.000 0.501 232 M N 2.609 121.927 119.600 -0.469 0.000 2.700 232 M HA 0.026 4.506 4.480 0.001 0.000 0.249 232 M C 1.013 177.168 176.300 -0.242 0.000 1.082 232 M CA 1.111 56.227 55.300 -0.307 0.000 1.077 232 M CB -0.083 32.494 32.600 -0.039 0.000 1.477 232 M HN 0.207 nan 8.290 nan 0.000 0.529 233 K N -0.380 119.870 120.400 -0.250 0.000 2.358 233 K HA 0.187 4.507 4.320 0.001 0.000 0.200 233 K C -0.293 176.178 176.600 -0.216 0.000 1.030 233 K CA 0.136 56.311 56.287 -0.187 0.000 1.097 233 K CB 0.455 32.877 32.500 -0.129 0.000 0.862 233 K HN 0.212 nan 8.250 nan 0.000 0.534 234 D N 0.926 121.153 120.400 -0.289 0.000 2.460 234 D HA 0.281 4.921 4.640 0.001 0.000 0.232 234 D C 0.083 176.206 176.300 -0.295 0.000 1.079 234 D CA -0.360 53.483 54.000 -0.262 0.000 0.864 234 D CB 1.379 42.041 40.800 -0.230 0.000 1.048 234 D HN 0.082 nan 8.370 nan 0.000 0.523 235 A N 2.940 125.584 122.820 -0.294 0.000 2.278 235 A HA 0.050 4.371 4.320 0.001 0.000 0.212 235 A C 1.885 179.404 177.584 -0.108 0.000 1.213 235 A CA 0.251 52.151 52.037 -0.228 0.000 0.840 235 A CB -0.105 18.683 19.000 -0.352 0.000 0.866 235 A HN 0.539 nan 8.150 nan 0.000 0.489 236 T N 1.323 115.824 114.554 -0.087 0.000 2.777 236 T HA -0.060 4.291 4.350 0.001 0.000 0.266 236 T C -0.405 174.305 174.700 0.016 0.000 1.040 236 T CA 1.877 63.977 62.100 0.000 0.000 1.141 236 T CB -0.625 68.245 68.868 0.003 0.000 0.868 236 T HN 0.427 nan 8.240 nan 0.000 0.444 237 P HA -0.001 nan 4.420 nan 0.000 0.217 237 P C 1.757 179.116 177.300 0.099 0.000 1.151 237 P CA 0.545 63.674 63.100 0.049 0.000 0.828 237 P CB -0.332 31.400 31.700 0.052 0.000 0.788 238 V N -0.406 119.576 119.914 0.114 0.000 2.427 238 V HA -0.129 3.991 4.120 0.001 0.000 0.248 238 V C 2.134 178.287 176.094 0.098 0.000 1.051 238 V CA 2.163 64.547 62.300 0.140 0.000 1.048 238 V CB -1.498 30.434 31.823 0.182 0.000 0.666 238 V HN 0.063 nan 8.190 nan 0.000 0.456 239 A N 1.309 124.180 122.820 0.086 0.000 1.933 239 A HA -0.165 4.156 4.320 0.001 0.000 0.218 239 A C 2.205 179.832 177.584 0.072 0.000 1.175 239 A CA 1.923 54.014 52.037 0.089 0.000 0.628 239 A CB -0.531 18.536 19.000 0.111 0.000 0.814 239 A HN 0.707 nan 8.150 nan 0.000 0.444 240 K N -0.528 119.910 120.400 0.063 0.000 2.365 240 K HA -0.036 4.284 4.320 0.001 0.000 0.199 240 K C 1.638 178.270 176.600 0.054 0.000 1.045 240 K CA 1.405 57.722 56.287 0.051 0.000 0.962 240 K CB -0.621 31.901 32.500 0.037 0.000 0.759 240 K HN 0.400 nan 8.250 nan 0.000 0.469 241 T N 1.869 116.462 114.554 0.064 0.000 2.732 241 T HA -0.067 4.284 4.350 0.001 0.000 0.261 241 T C 2.188 176.925 174.700 0.062 0.000 1.040 241 T CA 1.031 63.169 62.100 0.063 0.000 1.145 241 T CB -0.258 68.651 68.868 0.068 0.000 0.866 241 T HN -0.064 nan 8.240 nan 0.000 0.427 242 V N 1.088 121.040 119.914 0.063 0.000 2.392 242 V HA -0.233 3.888 4.120 0.001 0.000 0.249 242 V C 2.814 178.946 176.094 0.065 0.000 1.059 242 V CA 1.383 63.721 62.300 0.064 0.000 1.051 242 V CB -0.750 31.114 31.823 0.068 0.000 0.658 242 V HN 0.629 nan 8.190 nan 0.000 0.455 243 C N -0.202 119.135 119.300 0.061 0.000 2.422 243 C HA -0.080 4.380 4.460 0.001 0.000 0.279 243 C C 3.011 178.046 174.990 0.075 0.000 1.305 243 C CA 0.728 59.783 59.018 0.060 0.000 1.757 243 C CB -1.298 26.471 27.740 0.049 0.000 1.962 243 C HN 0.654 nan 8.230 nan 0.000 0.499 244 A N 0.215 123.079 122.820 0.073 0.000 1.873 244 A HA -0.074 4.246 4.320 0.001 0.000 0.215 244 A C 2.098 179.757 177.584 0.125 0.000 1.186 244 A CA 1.310 53.404 52.037 0.094 0.000 0.616 244 A CB -0.582 18.462 19.000 0.073 0.000 0.823 244 A HN 0.587 nan 8.150 nan 0.000 0.442 245 L N -0.679 120.601 121.223 0.094 0.000 2.201 245 L HA -0.099 4.242 4.340 0.001 0.000 0.212 245 L C 2.146 179.064 176.870 0.080 0.000 1.105 245 L CA 0.817 55.708 54.840 0.085 0.000 0.775 245 L CB -0.506 41.593 42.059 0.066 0.000 0.913 245 L HN 0.369 nan 8.230 nan 0.000 0.440 246 L N -0.619 120.651 121.223 0.078 0.000 2.552 246 L HA -0.007 4.334 4.340 0.001 0.000 0.227 246 L C 1.447 178.361 176.870 0.073 0.000 1.146 246 L CA -0.111 54.768 54.840 0.065 0.000 0.858 246 L CB -0.147 41.947 42.059 0.057 0.000 0.969 246 L HN 0.260 nan 8.230 nan 0.000 0.451 247 S N -1.656 114.111 115.700 0.112 0.000 2.722 247 S HA 0.158 4.629 4.470 0.001 0.000 0.292 247 S C 0.372 175.034 174.600 0.104 0.000 1.135 247 S CA -0.847 57.444 58.200 0.151 0.000 1.003 247 S CB 1.264 64.645 63.200 0.302 0.000 1.067 247 S HN 0.120 nan 8.310 nan 0.000 0.546 248 D N 0.873 121.267 120.400 -0.010 0.000 2.652 248 D HA 0.080 4.720 4.640 0.001 0.000 0.247 248 D C -0.586 175.448 176.300 -0.445 0.000 1.232 248 D CA 0.315 54.175 54.000 -0.233 0.000 0.863 248 D CB -0.385 40.192 40.800 -0.370 0.000 1.023 248 D HN 0.665 nan 8.370 nan 0.000 0.474 249 W N -0.298 121.013 121.300 0.018 0.000 2.870 249 W HA 0.220 4.881 4.660 0.001 0.000 0.358 249 W C 0.435 176.966 176.519 0.019 0.000 1.043 249 W CA -0.286 57.070 57.345 0.018 0.000 1.692 249 W CB 0.823 30.294 29.460 0.019 0.000 1.100 249 W HN -0.117 nan 8.180 nan 0.000 0.557 250 L N 2.205 123.533 121.223 0.174 0.000 2.783 250 L HA 0.324 4.664 4.340 0.001 0.000 0.265 250 L C -1.453 175.450 176.870 0.055 0.000 1.398 250 L CA -1.667 53.244 54.840 0.118 0.000 0.802 250 L CB 0.422 42.554 42.059 0.122 0.000 1.126 250 L HN -0.244 nan 8.230 nan 0.000 0.529 251 P HA 0.028 nan 4.420 nan 0.000 0.227 251 P C 0.769 178.072 177.300 0.004 0.000 1.161 251 P CA 0.540 63.635 63.100 -0.008 0.000 0.788 251 P CB 0.622 32.291 31.700 -0.052 0.000 0.822 252 A N -0.165 122.665 122.820 0.016 0.000 2.507 252 A HA 0.339 4.659 4.320 0.001 0.000 0.270 252 A C 0.582 178.180 177.584 0.022 0.000 1.318 252 A CA 0.145 52.192 52.037 0.016 0.000 0.924 252 A CB -0.700 18.310 19.000 0.017 0.000 1.061 252 A HN 0.262 nan 8.150 nan 0.000 0.516 253 T N -1.998 112.573 114.554 0.027 0.000 2.949 253 T HA 0.520 4.871 4.350 0.001 0.000 0.300 253 T C 0.429 175.146 174.700 0.029 0.000 0.988 253 T CA 0.366 62.483 62.100 0.029 0.000 0.993 253 T CB 1.349 70.239 68.868 0.037 0.000 0.984 253 T HN 0.161 nan 8.240 nan 0.000 0.442 254 T N 2.445 117.013 114.554 0.024 0.000 3.518 254 T HA 0.325 4.675 4.350 0.001 0.000 0.211 254 T C 2.292 177.005 174.700 0.021 0.000 0.940 254 T CA 0.492 62.608 62.100 0.027 0.000 1.307 254 T CB -1.097 67.789 68.868 0.030 0.000 1.392 254 T HN 0.719 nan 8.240 nan 0.000 0.382 255 G N 2.400 111.205 108.800 0.008 0.000 2.605 255 G HA2 -0.180 3.780 3.960 0.001 0.000 0.222 255 G HA3 -0.180 3.780 3.960 0.001 0.000 0.222 255 G C 0.375 175.266 174.900 -0.016 0.000 1.092 255 G CA 0.762 45.856 45.100 -0.010 0.000 0.730 255 G HN 0.470 nan 8.290 nan 0.000 0.588 256 D N -0.193 120.205 120.400 -0.004 0.000 2.443 256 D HA 0.161 4.802 4.640 0.001 0.000 0.234 256 D C 0.427 176.702 176.300 -0.042 0.000 1.172 256 D CA 0.462 54.457 54.000 -0.008 0.000 0.878 256 D CB 0.902 41.710 40.800 0.013 0.000 1.204 256 D HN 0.096 nan 8.370 nan 0.000 0.453 257 I N 1.925 122.458 120.570 -0.063 0.000 2.433 257 I HA 0.300 4.471 4.170 0.001 0.000 0.292 257 I C -0.069 175.893 176.117 -0.258 0.000 1.001 257 I CA -0.609 60.575 61.300 -0.194 0.000 1.119 257 I CB 1.474 39.315 38.000 -0.265 0.000 1.289 257 I HN 0.074 nan 8.210 nan 0.000 0.438 258 I N 6.467 126.854 120.570 -0.305 0.000 2.354 258 I HA 0.216 4.386 4.170 0.001 0.000 0.286 258 I C -0.847 175.016 176.117 -0.424 0.000 1.007 258 I CA -0.562 60.601 61.300 -0.229 0.000 1.167 258 I CB 0.622 38.580 38.000 -0.069 0.000 1.320 258 I HN 0.378 nan 8.210 nan 0.000 0.458 259 Y N 5.499 125.718 120.300 -0.136 0.000 2.730 259 Y HA 0.218 4.769 4.550 0.001 0.000 0.357 259 Y C 1.022 176.849 175.900 -0.121 0.000 1.167 259 Y CA -0.345 57.599 58.100 -0.259 0.000 1.579 259 Y CB 0.181 38.251 38.460 -0.650 0.000 1.262 259 Y HN 0.614 nan 8.280 nan 0.000 0.510 260 A N 3.209 126.009 122.820 -0.033 0.000 3.094 260 A HA 0.277 4.597 4.320 0.001 0.000 0.288 260 A C 0.289 177.905 177.584 0.054 0.000 1.519 260 A CA -0.351 51.730 52.037 0.073 0.000 1.227 260 A CB -0.607 18.450 19.000 0.095 0.000 1.175 260 A HN 0.748 nan 8.150 nan 0.000 0.568 261 D N -0.787 119.623 120.400 0.017 0.000 2.562 261 D HA 0.225 4.865 4.640 0.001 0.000 0.246 261 D C 0.903 177.197 176.300 -0.009 0.000 1.347 261 D CA 0.557 54.433 54.000 -0.205 0.000 0.800 261 D CB -0.488 40.255 40.800 -0.095 0.000 1.111 261 D HN 0.920 nan 8.370 nan 0.000 0.508 262 G N -0.061 108.874 108.800 0.225 0.000 2.179 262 G HA2 -0.091 3.870 3.960 0.001 0.000 0.260 262 G HA3 -0.091 3.870 3.960 0.001 0.000 0.260 262 G C 1.283 176.266 174.900 0.138 0.000 0.977 262 G CA 0.699 45.972 45.100 0.289 0.000 0.641 262 G HN 1.476 nan 8.290 nan 0.000 0.533 263 G N -0.820 108.028 108.800 0.081 0.000 2.213 263 G HA2 0.133 4.093 3.960 0.001 0.000 0.236 263 G HA3 0.133 4.093 3.960 0.001 0.000 0.236 263 G C 1.884 176.764 174.900 -0.032 0.000 0.991 263 G CA 1.313 46.444 45.100 0.051 0.000 0.629 263 G HN 2.058 nan 8.290 nan 0.000 0.517 264 A N 1.144 123.867 122.820 -0.162 0.000 1.929 264 A HA -0.250 4.071 4.320 0.001 0.000 0.221 264 A C 2.069 179.422 177.584 -0.386 0.000 1.211 264 A CA 2.832 54.610 52.037 -0.431 0.000 0.657 264 A CB -1.058 17.287 19.000 -1.093 0.000 0.827 264 A HN 1.715 nan 8.150 nan 0.000 0.462 265 H N 0.350 119.148 119.070 -0.453 0.000 2.518 265 H HA -0.068 4.488 4.556 0.001 0.000 0.289 265 H C 1.506 176.621 175.328 -0.355 0.000 1.051 265 H CA 2.035 57.828 56.048 -0.424 0.000 1.280 265 H CB -1.192 28.309 29.762 -0.435 0.000 1.380 265 H HN 0.533 nan 8.280 nan 0.000 0.566 266 T N -2.463 111.865 114.554 -0.376 0.000 3.060 266 T HA 0.152 4.503 4.350 0.001 0.000 0.249 266 T C 0.525 175.068 174.700 -0.262 0.000 1.079 266 T CA -0.418 61.435 62.100 -0.412 0.000 1.013 266 T CB 0.405 69.100 68.868 -0.287 0.000 0.975 266 T HN 0.198 nan 8.240 nan 0.000 0.518 267 Q N 0.375 120.038 119.800 -0.228 0.000 2.342 267 Q HA 0.482 4.823 4.340 0.001 0.000 0.267 267 Q C 0.196 176.087 176.000 -0.182 0.000 1.038 267 Q CA -0.684 55.014 55.803 -0.176 0.000 0.832 267 Q CB 2.622 31.276 28.738 -0.140 0.000 1.323 267 Q HN 0.099 nan 8.270 nan 0.000 0.448 268 L N 2.015 123.152 121.223 -0.144 0.000 2.049 268 L HA 0.050 4.390 4.340 0.001 0.000 0.203 268 L C 0.139 176.943 176.870 -0.110 0.000 1.074 268 L CA 1.810 56.573 54.840 -0.128 0.000 0.749 268 L CB 0.179 42.176 42.059 -0.103 0.000 0.907 268 L HN 0.664 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.169 121.223 -0.090 0.000 2.949 269 L HA 0.000 4.341 4.340 0.001 0.000 0.249 269 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 269 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502