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 2h9i_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGLLDGKRIL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.034 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.014 19.000 0.022 0.000 0.831 3 G N -0.914 107.908 108.800 0.036 0.000 2.702 3 G HA2 0.483 4.443 3.960 0.001 0.000 0.254 3 G HA3 0.483 4.443 3.960 0.001 0.000 0.254 3 G C 1.007 175.947 174.900 0.066 0.000 1.380 3 G CA -0.127 44.997 45.100 0.040 0.000 1.042 3 G HN 0.249 nan 8.290 nan 0.000 0.557 4 L N -0.947 120.318 121.223 0.070 0.000 2.051 4 L HA -0.050 4.291 4.340 0.001 0.000 0.214 4 L C 1.806 178.751 176.870 0.124 0.000 1.076 4 L CA 1.429 56.340 54.840 0.118 0.000 0.758 4 L CB -0.175 41.943 42.059 0.098 0.000 0.890 4 L HN 0.280 nan 8.230 nan 0.000 0.433 5 L N -0.923 120.348 121.223 0.079 0.000 3.062 5 L HA 0.180 4.520 4.340 0.001 0.000 0.255 5 L C -0.123 176.773 176.870 0.044 0.000 1.274 5 L CA -0.569 54.308 54.840 0.061 0.000 1.047 5 L CB -0.009 42.077 42.059 0.045 0.000 1.402 5 L HN 0.025 nan 8.230 nan 0.000 0.550 6 D N 1.420 121.850 120.400 0.049 0.000 2.451 6 D HA 0.262 4.902 4.640 0.001 0.000 0.254 6 D C 1.359 177.675 176.300 0.028 0.000 1.204 6 D CA 1.655 55.676 54.000 0.036 0.000 0.896 6 D CB 0.718 41.542 40.800 0.041 0.000 1.136 6 D HN 0.413 nan 8.370 nan 0.000 0.499 7 G N 3.339 112.150 108.800 0.018 0.000 2.176 7 G HA2 -0.234 3.727 3.960 0.001 0.000 0.253 7 G HA3 -0.234 3.727 3.960 0.001 0.000 0.253 7 G C 0.151 175.056 174.900 0.009 0.000 0.979 7 G CA -0.039 45.069 45.100 0.012 0.000 0.641 7 G HN 0.516 nan 8.290 nan 0.000 0.530 8 K N 0.695 121.102 120.400 0.011 0.000 2.205 8 K HA 0.473 4.793 4.320 0.001 0.000 0.279 8 K C 0.404 177.006 176.600 0.003 0.000 1.027 8 K CA -0.476 55.815 56.287 0.008 0.000 0.932 8 K CB 1.155 33.664 32.500 0.014 0.000 1.032 8 K HN 0.311 nan 8.250 nan 0.000 0.466 9 R N 2.858 123.357 120.500 -0.001 0.000 2.265 9 R HA 0.478 4.818 4.340 0.001 0.000 0.328 9 R C -0.149 176.147 176.300 -0.006 0.000 0.969 9 R CA -0.435 55.662 56.100 -0.005 0.000 0.832 9 R CB 0.627 30.923 30.300 -0.007 0.000 1.139 9 R HN 0.494 nan 8.270 nan 0.000 0.457 10 I N 3.921 124.487 120.570 -0.007 0.000 2.498 10 I HA 0.320 4.490 4.170 0.001 0.000 0.290 10 I C -0.570 175.541 176.117 -0.011 0.000 1.032 10 I CA -0.946 60.350 61.300 -0.006 0.000 1.073 10 I CB 2.309 40.309 38.000 -0.000 0.000 1.251 10 I HN 0.382 nan 8.210 nan 0.000 0.426 11 L N 7.282 128.499 121.223 -0.010 0.000 2.275 11 L HA 0.637 4.978 4.340 0.001 0.000 0.288 11 L C -1.181 175.686 176.870 -0.004 0.000 1.046 11 L CA -0.459 54.374 54.840 -0.011 0.000 0.805 11 L CB 1.232 43.282 42.059 -0.015 0.000 1.193 11 L HN 0.363 nan 8.230 nan 0.000 0.426 12 V N 4.684 124.593 119.914 -0.008 0.000 2.407 12 V HA 0.425 4.546 4.120 0.001 0.000 0.291 12 V C 0.129 176.221 176.094 -0.003 0.000 1.018 12 V CA -0.363 61.936 62.300 -0.002 0.000 0.842 12 V CB 1.605 33.420 31.823 -0.015 0.000 0.996 12 V HN 0.943 nan 8.190 nan 0.000 0.426 13 S N 3.062 118.760 115.700 -0.003 0.000 2.738 13 S HA 0.833 5.304 4.470 0.001 0.000 0.284 13 S C 1.063 175.657 174.600 -0.010 0.000 1.146 13 S CA 0.180 58.370 58.200 -0.016 0.000 0.997 13 S CB 1.602 64.768 63.200 -0.058 0.000 1.081 13 S HN 2.148 nan 8.310 nan 0.000 0.553 14 G N -0.435 108.359 108.800 -0.009 0.000 2.176 14 G HA2 -0.211 3.750 3.960 0.001 0.000 0.253 14 G HA3 -0.211 3.750 3.960 0.001 0.000 0.253 14 G C -0.041 174.900 174.900 0.069 0.000 0.979 14 G CA 0.097 45.208 45.100 0.018 0.000 0.641 14 G HN 0.778 nan 8.290 nan 0.000 0.530 15 I N 0.711 121.328 120.570 0.079 0.000 2.416 15 I HA 0.456 4.627 4.170 0.001 0.000 0.288 15 I C 1.403 177.589 176.117 0.114 0.000 1.051 15 I CA 0.070 61.442 61.300 0.121 0.000 1.375 15 I CB 1.224 39.305 38.000 0.134 0.000 1.407 15 I HN 0.180 nan 8.210 nan 0.000 0.516 16 I N 3.767 124.404 120.570 0.113 0.000 4.578 16 I HA 0.067 4.238 4.170 0.001 0.000 0.312 16 I C 0.543 176.692 176.117 0.054 0.000 1.224 16 I CA 0.446 61.797 61.300 0.086 0.000 1.318 16 I CB 0.995 39.052 38.000 0.095 0.000 1.388 16 I HN 0.723 nan 8.210 nan 0.000 0.461 17 T N -2.849 111.729 114.554 0.039 0.000 2.812 17 T HA 0.192 4.542 4.350 0.001 0.000 0.294 17 T C 0.135 174.746 174.700 -0.148 0.000 1.159 17 T CA -0.157 61.920 62.100 -0.038 0.000 1.008 17 T CB 1.265 70.115 68.868 -0.030 0.000 1.289 17 T HN 0.212 nan 8.240 nan 0.000 0.514 18 D N 0.228 120.425 120.400 -0.340 0.000 2.378 18 D HA -0.034 4.607 4.640 0.001 0.000 0.227 18 D C 1.369 177.408 176.300 -0.434 0.000 1.012 18 D CA 0.747 54.265 54.000 -0.803 0.000 0.905 18 D CB -0.122 40.226 40.800 -0.753 0.000 0.895 18 D HN 0.538 nan 8.370 nan 0.000 0.532 19 S N -1.142 114.484 115.700 -0.123 0.000 2.559 19 S HA 0.147 4.618 4.470 0.001 0.000 0.226 19 S C 0.685 175.377 174.600 0.154 0.000 1.000 19 S CA -0.616 57.622 58.200 0.063 0.000 0.948 19 S CB 0.200 63.419 63.200 0.031 0.000 0.870 19 S HN -0.008 nan 8.310 nan 0.000 0.497 20 S N 2.562 118.345 115.700 0.139 0.000 2.562 20 S HA 0.273 4.743 4.470 0.001 0.000 0.281 20 S C 1.450 176.216 174.600 0.277 0.000 1.333 20 S CA -0.581 57.729 58.200 0.183 0.000 1.052 20 S CB 0.324 63.624 63.200 0.166 0.000 0.884 20 S HN 0.270 nan 8.310 nan 0.000 0.506 21 I N 2.154 122.858 120.570 0.222 0.000 2.208 21 I HA -0.217 3.953 4.170 0.001 0.000 0.245 21 I C 2.586 178.836 176.117 0.222 0.000 1.097 21 I CA 1.562 62.999 61.300 0.227 0.000 1.363 21 I CB -1.920 36.176 38.000 0.160 0.000 1.051 21 I HN 0.761 nan 8.210 nan 0.000 0.413 22 A N 0.712 123.633 122.820 0.168 0.000 1.948 22 A HA -0.282 4.038 4.320 0.001 0.000 0.220 22 A C 2.320 179.961 177.584 0.096 0.000 1.177 22 A CA 1.609 53.716 52.037 0.117 0.000 0.636 22 A CB -1.150 17.905 19.000 0.091 0.000 0.815 22 A HN 0.408 nan 8.150 nan 0.000 0.449 23 F N 0.137 120.087 119.950 0.000 0.000 2.126 23 F HA -0.226 4.302 4.527 0.001 0.000 0.299 23 F C 2.475 178.176 175.800 -0.165 0.000 1.096 23 F CA 2.232 60.169 58.000 -0.104 0.000 1.255 23 F CB -0.198 38.690 39.000 -0.186 0.000 0.997 23 F HN 0.385 nan 8.300 nan 0.000 0.479 24 H N -0.318 118.884 119.070 0.220 0.000 2.495 24 H HA -0.047 4.509 4.556 0.001 0.000 0.287 24 H C 2.355 177.697 175.328 0.023 0.000 1.033 24 H CA 1.233 57.358 56.048 0.128 0.000 1.307 24 H CB 0.043 29.891 29.762 0.144 0.000 1.401 24 H HN 0.276 nan 8.280 nan 0.000 0.555 25 I N 0.738 121.369 120.570 0.101 0.000 2.202 25 I HA -0.153 4.017 4.170 0.001 0.000 0.242 25 I C 2.752 178.854 176.117 -0.025 0.000 1.091 25 I CA 0.949 62.280 61.300 0.052 0.000 1.368 25 I CB -1.223 36.810 38.000 0.054 0.000 1.058 25 I HN 0.089 nan 8.210 nan 0.000 0.410 26 A N 0.936 123.690 122.820 -0.109 0.000 1.902 26 A HA -0.249 4.072 4.320 0.001 0.000 0.217 26 A C 2.551 180.016 177.584 -0.199 0.000 1.181 26 A CA 1.914 53.845 52.037 -0.176 0.000 0.623 26 A CB -0.705 18.128 19.000 -0.279 0.000 0.818 26 A HN 0.373 nan 8.150 nan 0.000 0.443 27 R N -0.325 120.014 120.500 -0.269 0.000 2.070 27 R HA -0.116 4.224 4.340 0.001 0.000 0.232 27 R C 1.937 178.198 176.300 -0.065 0.000 1.138 27 R CA 2.079 58.065 56.100 -0.189 0.000 0.936 27 R CB -0.571 29.634 30.300 -0.157 0.000 0.839 27 R HN 0.265 nan 8.270 nan 0.000 0.429 28 V N 1.378 121.284 119.914 -0.013 0.000 2.392 28 V HA -0.246 3.875 4.120 0.001 0.000 0.249 28 V C 2.550 178.647 176.094 0.004 0.000 1.059 28 V CA 1.900 64.210 62.300 0.016 0.000 1.051 28 V CB -0.906 30.942 31.823 0.043 0.000 0.658 28 V HN 0.592 nan 8.190 nan 0.000 0.455 29 A N -0.587 122.228 122.820 -0.008 0.000 1.877 29 A HA -0.292 4.029 4.320 0.001 0.000 0.216 29 A C 2.213 179.789 177.584 -0.012 0.000 1.186 29 A CA 2.018 54.053 52.037 -0.004 0.000 0.620 29 A CB -0.513 18.480 19.000 -0.012 0.000 0.822 29 A HN 0.613 nan 8.150 nan 0.000 0.443 30 Q N -0.522 119.257 119.800 -0.034 0.000 2.124 30 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 30 Q C 1.899 177.889 176.000 -0.017 0.000 0.977 30 Q CA 1.551 57.335 55.803 -0.032 0.000 0.850 30 Q CB -0.239 28.466 28.738 -0.056 0.000 0.901 30 Q HN 0.779 nan 8.270 nan 0.000 0.429 31 E N 0.462 120.654 120.200 -0.013 0.000 2.204 31 E HA -0.165 4.186 4.350 0.001 0.000 0.195 31 E C 1.395 177.999 176.600 0.006 0.000 0.990 31 E CA 0.588 56.988 56.400 -0.001 0.000 0.821 31 E CB 0.098 29.801 29.700 0.006 0.000 0.750 31 E HN 0.248 nan 8.360 nan 0.000 0.477 32 Q N -0.455 119.351 119.800 0.010 0.000 2.247 32 Q HA 0.105 4.446 4.340 0.001 0.000 0.205 32 Q C 0.763 176.776 176.000 0.021 0.000 0.896 32 Q CA 0.489 56.303 55.803 0.020 0.000 0.950 32 Q CB 1.088 29.843 28.738 0.029 0.000 1.054 32 Q HN 0.416 nan 8.270 nan 0.000 0.482 33 G N 0.351 109.158 108.800 0.012 0.000 2.132 33 G HA2 -0.240 3.720 3.960 0.001 0.000 0.228 33 G HA3 -0.240 3.720 3.960 0.001 0.000 0.228 33 G C 0.186 175.092 174.900 0.010 0.000 1.000 33 G CA 0.174 45.281 45.100 0.012 0.000 0.693 33 G HN 0.547 nan 8.290 nan 0.000 0.515 34 A N -0.520 122.303 122.820 0.005 0.000 2.295 34 A HA 0.810 5.130 4.320 0.001 0.000 0.318 34 A C 0.302 177.882 177.584 -0.008 0.000 1.134 34 A CA 0.188 52.226 52.037 0.002 0.000 0.827 34 A CB 0.979 19.981 19.000 0.004 0.000 1.136 34 A HN 0.776 nan 8.150 nan 0.000 0.493 35 Q N 1.849 121.645 119.800 -0.007 0.000 2.290 35 Q HA 0.605 4.946 4.340 0.001 0.000 0.259 35 Q C -1.453 174.538 176.000 -0.016 0.000 0.941 35 Q CA -0.365 55.431 55.803 -0.012 0.000 0.912 35 Q CB 0.652 29.385 28.738 -0.009 0.000 1.244 35 Q HN 0.716 nan 8.270 nan 0.000 0.441 36 L N 2.707 123.916 121.223 -0.024 0.000 2.332 36 L HA 0.726 5.067 4.340 0.001 0.000 0.269 36 L C -0.685 176.171 176.870 -0.025 0.000 1.016 36 L CA -1.288 53.536 54.840 -0.027 0.000 0.809 36 L CB 1.989 44.023 42.059 -0.043 0.000 1.280 36 L HN 0.401 nan 8.230 nan 0.000 0.447 37 V N 2.431 122.331 119.914 -0.023 0.000 2.532 37 V HA 0.369 4.490 4.120 0.001 0.000 0.294 37 V C -0.237 175.846 176.094 -0.019 0.000 1.036 37 V CA -0.357 61.931 62.300 -0.020 0.000 0.876 37 V CB 1.794 33.607 31.823 -0.017 0.000 1.012 37 V HN 0.491 nan 8.190 nan 0.000 0.432 38 L N 3.800 125.012 121.223 -0.018 0.000 2.375 38 L HA 0.893 5.234 4.340 0.001 0.000 0.268 38 L C 0.466 177.335 176.870 -0.002 0.000 1.058 38 L CA -0.383 54.450 54.840 -0.012 0.000 0.803 38 L CB 1.991 44.041 42.059 -0.014 0.000 1.212 38 L HN 0.763 nan 8.230 nan 0.000 0.451 39 T N -1.583 112.975 114.554 0.007 0.000 2.893 39 T HA 0.788 5.139 4.350 0.001 0.000 0.293 39 T C -0.397 174.327 174.700 0.040 0.000 1.027 39 T CA -0.666 61.445 62.100 0.019 0.000 0.988 39 T CB 1.975 70.853 68.868 0.016 0.000 1.043 39 T HN 0.816 nan 8.240 nan 0.000 0.461 40 G N 1.234 110.072 108.800 0.064 0.000 2.563 40 G HA2 0.560 4.521 3.960 0.001 0.000 0.302 40 G HA3 0.560 4.521 3.960 0.001 0.000 0.302 40 G C -0.406 174.600 174.900 0.177 0.000 1.301 40 G CA -0.894 44.264 45.100 0.098 0.000 0.965 40 G HN 0.567 nan 8.290 nan 0.000 0.480 41 F N 1.120 121.068 119.950 -0.003 0.000 1.990 41 F HA 0.073 4.600 4.527 0.001 0.000 0.293 41 F C 1.925 177.724 175.800 -0.001 0.000 1.244 41 F CA 2.147 60.139 58.000 -0.013 0.000 1.153 41 F CB 0.093 39.064 39.000 -0.047 0.000 0.975 41 F HN 0.499 nan 8.300 nan 0.000 0.492 42 D N -1.052 119.037 120.400 -0.519 0.000 2.489 42 D HA 0.016 4.656 4.640 0.001 0.000 0.231 42 D C 0.372 176.507 176.300 -0.276 0.000 1.114 42 D CA -0.009 53.680 54.000 -0.518 0.000 0.842 42 D CB -0.083 40.139 40.800 -0.964 0.000 1.133 42 D HN 0.302 nan 8.370 nan 0.000 0.506 43 R N 1.580 121.955 120.500 -0.209 0.000 3.785 43 R HA 0.256 4.596 4.340 0.001 0.000 0.255 43 R C 0.926 177.194 176.300 -0.054 0.000 1.485 43 R CA -0.432 55.598 56.100 -0.116 0.000 1.555 43 R CB 0.825 31.063 30.300 -0.102 0.000 1.362 43 R HN 0.078 nan 8.270 nan 0.000 0.702 44 L N 0.620 121.817 121.223 -0.043 0.000 2.131 44 L HA -0.145 4.195 4.340 0.001 0.000 0.210 44 L C 2.347 179.210 176.870 -0.011 0.000 1.092 44 L CA 1.618 56.449 54.840 -0.015 0.000 0.759 44 L CB -0.625 41.426 42.059 -0.013 0.000 0.903 44 L HN 0.389 nan 8.230 nan 0.000 0.435 45 R N -0.203 120.285 120.500 -0.020 0.000 2.083 45 R HA -0.192 4.148 4.340 0.001 0.000 0.237 45 R C 2.179 178.474 176.300 -0.008 0.000 1.137 45 R CA 1.199 57.290 56.100 -0.015 0.000 0.951 45 R CB -0.866 29.421 30.300 -0.020 0.000 0.851 45 R HN 0.254 nan 8.270 nan 0.000 0.434 46 L N 1.366 122.582 121.223 -0.013 0.000 1.994 46 L HA -0.138 4.202 4.340 0.001 0.000 0.208 46 L C 2.149 179.025 176.870 0.010 0.000 1.071 46 L CA 1.712 56.548 54.840 -0.006 0.000 0.745 46 L CB -0.609 41.442 42.059 -0.013 0.000 0.892 46 L HN 0.003 nan 8.230 nan 0.000 0.431 47 I N -0.160 120.420 120.570 0.017 0.000 2.151 47 I HA -0.299 3.872 4.170 0.001 0.000 0.243 47 I C 2.608 178.752 176.117 0.045 0.000 1.080 47 I CA 1.631 62.956 61.300 0.041 0.000 1.339 47 I CB -1.654 36.372 38.000 0.043 0.000 1.039 47 I HN 0.472 nan 8.210 nan 0.000 0.409 48 Q N 1.479 121.295 119.800 0.026 0.000 2.045 48 Q HA -0.228 4.113 4.340 0.001 0.000 0.206 48 Q C 2.435 178.453 176.000 0.030 0.000 0.991 48 Q CA 1.877 57.694 55.803 0.023 0.000 0.851 48 Q CB -0.514 28.229 28.738 0.010 0.000 0.911 48 Q HN 0.294 nan 8.270 nan 0.000 0.418 49 R N -0.157 120.357 120.500 0.022 0.000 2.096 49 R HA -0.107 4.234 4.340 0.001 0.000 0.235 49 R C 1.909 178.230 176.300 0.036 0.000 1.127 49 R CA 1.406 57.519 56.100 0.021 0.000 0.968 49 R CB -0.275 30.029 30.300 0.006 0.000 0.861 49 R HN 0.377 nan 8.270 nan 0.000 0.440 50 I N 0.987 121.586 120.570 0.048 0.000 2.286 50 I HA -0.185 3.986 4.170 0.001 0.000 0.245 50 I C 2.362 178.605 176.117 0.210 0.000 1.104 50 I CA 1.808 63.150 61.300 0.071 0.000 1.397 50 I CB -1.654 36.380 38.000 0.057 0.000 1.072 50 I HN 0.258 nan 8.210 nan 0.000 0.417 51 T N -2.171 112.493 114.554 0.182 0.000 3.035 51 T HA -0.093 4.258 4.350 0.001 0.000 0.268 51 T C 1.353 176.110 174.700 0.096 0.000 1.109 51 T CA 0.741 62.937 62.100 0.160 0.000 1.119 51 T CB -0.330 68.576 68.868 0.063 0.000 0.900 51 T HN 0.204 nan 8.240 nan 0.000 0.503 52 D N 1.640 122.088 120.400 0.081 0.000 2.218 52 D HA -0.046 4.595 4.640 0.001 0.000 0.204 52 D C 2.066 178.405 176.300 0.066 0.000 0.976 52 D CA 0.785 54.815 54.000 0.051 0.000 0.853 52 D CB -0.189 40.633 40.800 0.037 0.000 0.939 52 D HN 0.301 nan 8.370 nan 0.000 0.481 53 R N 0.055 120.627 120.500 0.120 0.000 2.316 53 R HA 0.135 4.476 4.340 0.001 0.000 0.202 53 R C 0.694 177.087 176.300 0.156 0.000 1.029 53 R CA -0.034 56.154 56.100 0.147 0.000 1.018 53 R CB -0.386 30.024 30.300 0.183 0.000 0.888 53 R HN 0.196 nan 8.270 nan 0.000 0.471 54 L N 0.757 122.025 121.223 0.074 0.000 2.467 54 L HA 0.089 4.430 4.340 0.001 0.000 0.270 54 L C -1.112 175.741 176.870 -0.029 0.000 1.205 54 L CA -1.509 53.291 54.840 -0.067 0.000 0.828 54 L CB 0.409 42.352 42.059 -0.193 0.000 1.101 54 L HN -0.036 nan 8.230 nan 0.000 0.479 55 P HA -0.186 nan 4.420 nan 0.000 0.217 55 P C -0.322 176.967 177.300 -0.018 0.000 1.162 55 P CA 1.436 64.524 63.100 -0.019 0.000 0.901 55 P CB 0.215 31.899 31.700 -0.027 0.000 0.793 56 A N -2.012 120.789 122.820 -0.031 0.000 2.387 56 A HA 0.600 4.920 4.320 0.001 0.000 0.298 56 A C -0.589 176.978 177.584 -0.028 0.000 1.165 56 A CA -0.624 51.399 52.037 -0.023 0.000 0.814 56 A CB 0.982 19.968 19.000 -0.022 0.000 1.357 56 A HN -0.038 nan 8.150 nan 0.000 0.443 57 K N -0.235 120.154 120.400 -0.019 0.000 2.154 57 K HA 0.775 5.095 4.320 0.001 0.000 0.264 57 K C -0.488 176.098 176.600 -0.023 0.000 1.008 57 K CA 0.505 56.781 56.287 -0.018 0.000 0.937 57 K CB 1.187 33.681 32.500 -0.010 0.000 1.002 57 K HN 1.496 nan 8.250 nan 0.000 0.469 58 A N 2.196 125.002 122.820 -0.023 0.000 2.513 58 A HA 0.470 4.791 4.320 0.001 0.000 0.296 58 A C -2.737 174.835 177.584 -0.019 0.000 1.052 58 A CA -1.411 50.611 52.037 -0.025 0.000 0.714 58 A CB 0.840 19.817 19.000 -0.037 0.000 1.279 58 A HN 0.750 nan 8.150 nan 0.000 0.397 59 P HA 0.318 nan 4.420 nan 0.000 0.268 59 P C -0.874 176.418 177.300 -0.013 0.000 1.205 59 P CA -0.039 63.053 63.100 -0.014 0.000 0.771 59 P CB 0.906 32.597 31.700 -0.014 0.000 0.858 60 L N 4.237 125.454 121.223 -0.010 0.000 2.305 60 L HA 0.409 4.750 4.340 0.001 0.000 0.284 60 L C -0.865 175.999 176.870 -0.010 0.000 1.013 60 L CA -0.516 54.321 54.840 -0.006 0.000 0.819 60 L CB 0.766 42.826 42.059 0.001 0.000 1.227 60 L HN 0.232 nan 8.230 nan 0.000 0.417 61 L N 4.046 125.263 121.223 -0.009 0.000 2.329 61 L HA 0.547 4.887 4.340 0.001 0.000 0.279 61 L C 0.079 176.943 176.870 -0.010 0.000 1.014 61 L CA -0.699 54.129 54.840 -0.020 0.000 0.814 61 L CB 1.747 43.792 42.059 -0.024 0.000 1.257 61 L HN 0.609 nan 8.230 nan 0.000 0.424 62 E N 2.898 123.078 120.200 -0.033 0.000 2.373 62 E HA 0.374 4.725 4.350 0.001 0.000 0.267 62 E C -1.377 175.241 176.600 0.031 0.000 1.032 62 E CA -0.514 55.885 56.400 -0.002 0.000 0.889 62 E CB 1.181 30.851 29.700 -0.049 0.000 0.984 62 E HN 0.409 nan 8.360 nan 0.000 0.425 63 L N 5.039 126.377 121.223 0.192 0.000 2.676 63 L HA 0.264 4.605 4.340 0.001 0.000 0.262 63 L C -1.832 175.215 176.870 0.294 0.000 0.965 63 L CA -0.475 54.532 54.840 0.280 0.000 0.920 63 L CB 1.757 43.885 42.059 0.115 0.000 1.260 63 L HN 0.474 nan 8.230 nan 0.000 0.422 64 D N 3.881 124.488 120.400 0.346 0.000 2.396 64 D HA 0.142 4.782 4.640 0.001 0.000 0.225 64 D C 1.028 177.242 176.300 -0.143 0.000 1.121 64 D CA -0.059 53.944 54.000 0.005 0.000 0.853 64 D CB 1.814 42.538 40.800 -0.126 0.000 1.043 64 D HN 0.383 nan 8.370 nan 0.000 0.500 65 V N 4.067 123.864 119.914 -0.196 0.000 2.944 65 V HA -0.217 3.904 4.120 0.001 0.000 0.265 65 V C 1.810 177.803 176.094 -0.167 0.000 1.125 65 V CA 1.801 64.021 62.300 -0.135 0.000 1.145 65 V CB -0.280 31.460 31.823 -0.138 0.000 0.725 65 V HN 0.623 nan 8.190 nan 0.000 0.510 66 Q N -0.918 118.701 119.800 -0.301 0.000 2.319 66 Q HA 0.124 4.464 4.340 0.001 0.000 0.202 66 Q C 0.651 176.575 176.000 -0.125 0.000 0.896 66 Q CA -0.190 55.413 55.803 -0.333 0.000 0.942 66 Q CB 0.206 28.678 28.738 -0.445 0.000 1.083 66 Q HN 0.471 nan 8.270 nan 0.000 0.510 67 N N 1.559 120.160 118.700 -0.165 0.000 2.439 67 N HA 0.004 4.745 4.740 0.001 0.000 0.249 67 N C 0.472 175.969 175.510 -0.020 0.000 1.003 67 N CA 0.156 53.099 53.050 -0.177 0.000 0.942 67 N CB 1.074 39.206 38.487 -0.592 0.000 1.115 67 N HN 0.021 nan 8.380 nan 0.000 0.505 68 E N 2.678 122.898 120.200 0.033 0.000 2.209 68 E HA -0.174 4.176 4.350 0.001 0.000 0.196 68 E C 0.727 177.381 176.600 0.090 0.000 0.993 68 E CA 1.233 57.677 56.400 0.073 0.000 0.819 68 E CB 0.361 30.099 29.700 0.064 0.000 0.745 68 E HN 0.722 nan 8.360 nan 0.000 0.477 69 E N -0.347 119.919 120.200 0.109 0.000 2.107 69 E HA -0.145 4.206 4.350 0.001 0.000 0.191 69 E C 1.990 178.706 176.600 0.193 0.000 0.982 69 E CA 0.639 57.123 56.400 0.140 0.000 0.809 69 E CB -0.140 29.653 29.700 0.155 0.000 0.756 69 E HN 0.318 nan 8.360 nan 0.000 0.459 70 H N 0.691 119.776 119.070 0.025 0.000 2.319 70 H HA -0.092 4.465 4.556 0.001 0.000 0.299 70 H C 2.104 177.443 175.328 0.018 0.000 1.092 70 H CA 1.138 57.200 56.048 0.022 0.000 1.302 70 H CB -0.308 29.470 29.762 0.027 0.000 1.373 70 H HN 0.073 nan 8.280 nan 0.000 0.497 71 L N -0.517 120.804 121.223 0.163 0.000 2.056 71 L HA -0.111 4.230 4.340 0.001 0.000 0.207 71 L C 2.715 179.619 176.870 0.058 0.000 1.078 71 L CA 0.962 55.856 54.840 0.090 0.000 0.749 71 L CB -0.547 41.563 42.059 0.085 0.000 0.901 71 L HN 0.284 nan 8.230 nan 0.000 0.433 72 A N 0.055 122.913 122.820 0.063 0.000 1.908 72 A HA -0.226 4.095 4.320 0.001 0.000 0.218 72 A C 2.454 180.055 177.584 0.028 0.000 1.181 72 A CA 2.187 54.250 52.037 0.043 0.000 0.627 72 A CB -0.649 18.379 19.000 0.046 0.000 0.818 72 A HN 0.515 nan 8.150 nan 0.000 0.445 73 S N -0.995 114.722 115.700 0.028 0.000 2.548 73 S HA 0.112 4.582 4.470 0.001 0.000 0.215 73 S C 1.744 176.341 174.600 -0.005 0.000 0.976 73 S CA 0.446 58.649 58.200 0.006 0.000 0.908 73 S CB -0.247 62.949 63.200 -0.007 0.000 0.781 73 S HN 0.336 nan 8.310 nan 0.000 0.519 74 L N 2.371 123.596 121.223 0.004 0.000 1.963 74 L HA -0.173 4.167 4.340 0.001 0.000 0.220 74 L C 2.811 179.673 176.870 -0.013 0.000 1.076 74 L CA 2.676 57.514 54.840 -0.004 0.000 0.772 74 L CB -1.812 40.252 42.059 0.008 0.000 0.892 74 L HN 0.471 nan 8.230 nan 0.000 0.435 75 A N -0.575 122.236 122.820 -0.014 0.000 1.948 75 A HA -0.173 4.148 4.320 0.001 0.000 0.220 75 A C 2.336 179.911 177.584 -0.014 0.000 1.177 75 A CA 1.842 53.868 52.037 -0.018 0.000 0.636 75 A CB -1.276 17.712 19.000 -0.020 0.000 0.815 75 A HN 0.602 nan 8.150 nan 0.000 0.449 76 G N -0.546 108.248 108.800 -0.011 0.000 2.433 76 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 76 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 76 G C 1.751 176.643 174.900 -0.014 0.000 1.186 76 G CA 0.888 45.982 45.100 -0.010 0.000 0.779 76 G HN 0.585 nan 8.290 nan 0.000 0.543 77 R N -0.230 120.258 120.500 -0.019 0.000 2.120 77 R HA 0.007 4.348 4.340 0.001 0.000 0.234 77 R C 2.609 178.897 176.300 -0.021 0.000 1.123 77 R CA 0.951 57.036 56.100 -0.024 0.000 0.975 77 R CB -0.397 29.883 30.300 -0.035 0.000 0.866 77 R HN 0.316 nan 8.270 nan 0.000 0.446 78 V N 0.382 120.284 119.914 -0.020 0.000 2.358 78 V HA -0.209 3.912 4.120 0.001 0.000 0.246 78 V C 2.077 178.161 176.094 -0.016 0.000 1.047 78 V CA 2.110 64.399 62.300 -0.019 0.000 1.035 78 V CB -0.505 31.306 31.823 -0.021 0.000 0.658 78 V HN 0.365 nan 8.190 nan 0.000 0.452 79 T N -0.473 114.073 114.554 -0.014 0.000 2.788 79 T HA -0.233 4.118 4.350 0.001 0.000 0.268 79 T C 1.860 176.554 174.700 -0.010 0.000 1.044 79 T CA 1.754 63.847 62.100 -0.011 0.000 1.139 79 T CB -0.190 68.673 68.868 -0.008 0.000 0.867 79 T HN 0.642 nan 8.240 nan 0.000 0.454 80 E N 0.918 121.111 120.200 -0.011 0.000 2.077 80 E HA -0.129 4.222 4.350 0.001 0.000 0.193 80 E C 2.352 178.945 176.600 -0.012 0.000 0.989 80 E CA 1.052 57.445 56.400 -0.011 0.000 0.800 80 E CB -0.195 29.497 29.700 -0.013 0.000 0.746 80 E HN 0.487 nan 8.360 nan 0.000 0.452 81 A N 1.301 124.113 122.820 -0.013 0.000 1.930 81 A HA -0.103 4.218 4.320 0.001 0.000 0.217 81 A C 2.157 179.734 177.584 -0.012 0.000 1.175 81 A CA 1.408 53.437 52.037 -0.013 0.000 0.627 81 A CB -0.625 18.366 19.000 -0.015 0.000 0.815 81 A HN 0.523 nan 8.150 nan 0.000 0.443 82 I N -4.069 116.494 120.570 -0.011 0.000 3.883 82 I HA 0.482 4.652 4.170 0.001 0.000 0.326 82 I C 0.846 176.959 176.117 -0.008 0.000 1.283 82 I CA 0.269 61.563 61.300 -0.010 0.000 1.161 82 I CB -0.534 37.460 38.000 -0.010 0.000 1.012 82 I HN 0.377 nan 8.210 nan 0.000 0.421 83 G N 2.042 110.838 108.800 -0.007 0.000 3.019 83 G HA2 0.071 4.032 3.960 0.001 0.000 0.686 83 G HA3 0.071 4.032 3.960 0.001 0.000 0.686 83 G C -0.035 174.862 174.900 -0.005 0.000 1.056 83 G CA -0.530 44.566 45.100 -0.006 0.000 0.774 83 G HN 0.843 nan 8.290 nan 0.000 0.583 84 A N 1.115 123.933 122.820 -0.004 0.000 2.561 84 A HA 0.653 4.974 4.320 0.001 0.000 0.234 84 A C 2.151 179.734 177.584 -0.001 0.000 1.055 84 A CA 2.462 54.497 52.037 -0.002 0.000 0.756 84 A CB 0.079 19.078 19.000 -0.002 0.000 0.986 84 A HN 3.023 nan 8.150 nan 0.000 0.505 85 G N 1.594 110.394 108.800 0.000 0.000 2.234 85 G HA2 -0.215 3.745 3.960 0.001 0.000 0.235 85 G HA3 -0.215 3.745 3.960 0.001 0.000 0.235 85 G C 0.178 175.079 174.900 0.001 0.000 0.997 85 G CA 0.240 45.340 45.100 0.001 0.000 0.623 85 G HN 0.875 nan 8.290 nan 0.000 0.514 86 N N 0.765 119.465 118.700 -0.001 0.000 2.466 86 N HA 0.633 5.374 4.740 0.001 0.000 0.294 86 N C -0.190 175.319 175.510 -0.003 0.000 1.129 86 N CA -0.065 52.984 53.050 -0.002 0.000 0.931 86 N CB 1.516 40.001 38.487 -0.003 0.000 1.193 86 N HN 0.407 nan 8.380 nan 0.000 0.500 87 K N 0.636 121.035 120.400 -0.003 0.000 2.395 87 K HA 0.530 4.851 4.320 0.001 0.000 0.245 87 K C -0.446 176.149 176.600 -0.009 0.000 1.017 87 K CA -0.747 55.536 56.287 -0.006 0.000 0.852 87 K CB 1.912 34.412 32.500 0.000 0.000 1.311 87 K HN 0.237 nan 8.250 nan 0.000 0.452 88 L N 1.292 122.506 121.223 -0.016 0.000 2.395 88 L HA 0.155 4.495 4.340 0.001 0.000 0.269 88 L C 0.612 177.472 176.870 -0.016 0.000 1.133 88 L CA 0.053 54.882 54.840 -0.018 0.000 0.812 88 L CB 0.544 42.586 42.059 -0.028 0.000 1.125 88 L HN 0.670 nan 8.230 nan 0.000 0.452 89 D N 1.130 121.524 120.400 -0.011 0.000 2.441 89 D HA 0.205 4.846 4.640 0.001 0.000 0.210 89 D C 0.483 176.779 176.300 -0.007 0.000 1.102 89 D CA 0.301 54.296 54.000 -0.008 0.000 0.840 89 D CB 1.587 42.384 40.800 -0.004 0.000 0.990 89 D HN 0.687 nan 8.370 nan 0.000 0.505 90 G N 0.141 108.936 108.800 -0.008 0.000 2.698 90 G HA2 0.488 4.448 3.960 0.001 0.000 0.293 90 G HA3 0.488 4.448 3.960 0.001 0.000 0.293 90 G C -1.643 173.254 174.900 -0.006 0.000 1.437 90 G CA -0.341 44.757 45.100 -0.002 0.000 0.852 90 G HN -0.070 nan 8.290 nan 0.000 0.499 91 V N 0.398 120.313 119.914 0.001 0.000 2.668 91 V HA 0.541 4.662 4.120 0.001 0.000 0.304 91 V C -0.602 175.519 176.094 0.046 0.000 1.071 91 V CA -0.700 61.603 62.300 0.004 0.000 0.894 91 V CB 1.877 33.681 31.823 -0.032 0.000 1.008 91 V HN 0.691 nan 8.190 nan 0.000 0.425 92 V N 4.309 124.258 119.914 0.059 0.000 2.357 92 V HA 0.416 4.536 4.120 0.001 0.000 0.284 92 V C -0.291 175.884 176.094 0.136 0.000 1.018 92 V CA -0.577 61.784 62.300 0.101 0.000 0.841 92 V CB 1.425 33.289 31.823 0.069 0.000 0.991 92 V HN 0.897 nan 8.190 nan 0.000 0.437 93 H N 4.003 123.141 119.070 0.113 0.000 2.597 93 H HA 0.432 4.989 4.556 0.001 0.000 0.303 93 H C -0.307 175.090 175.328 0.116 0.000 1.057 93 H CA 0.006 56.135 56.048 0.135 0.000 1.261 93 H CB 1.693 31.623 29.762 0.281 0.000 1.397 93 H HN 0.602 nan 8.280 nan 0.000 0.461 94 S N 7.143 122.818 115.700 -0.041 0.000 2.526 94 S HA 0.255 4.726 4.470 0.001 0.000 0.220 94 S C -0.268 174.306 174.600 -0.043 0.000 1.159 94 S CA -0.713 57.510 58.200 0.037 0.000 1.196 94 S CB -0.844 62.395 63.200 0.064 0.000 1.225 94 S HN 0.657 nan 8.310 nan 0.000 0.432 95 I N -1.118 119.342 120.570 -0.183 0.000 2.646 95 I HA 1.026 5.196 4.170 0.001 0.000 0.299 95 I C -0.285 175.863 176.117 0.052 0.000 1.036 95 I CA -0.832 60.400 61.300 -0.115 0.000 1.074 95 I CB 1.950 39.793 38.000 -0.262 0.000 1.258 95 I HN 0.301 nan 8.210 nan 0.000 0.430 96 G N 4.251 113.114 108.800 0.105 0.000 2.667 96 G HA2 0.636 4.596 3.960 0.001 0.000 0.294 96 G HA3 0.636 4.596 3.960 0.001 0.000 0.294 96 G C -2.213 172.844 174.900 0.262 0.000 1.467 96 G CA -0.539 44.666 45.100 0.176 0.000 0.852 96 G HN 0.845 nan 8.290 nan 0.000 0.521 97 F N 0.943 120.929 119.950 0.060 0.000 2.708 97 F HA 0.783 5.310 4.527 -0.001 0.000 0.309 97 F C -1.707 174.133 175.800 0.067 0.000 1.120 97 F CA -1.032 57.000 58.000 0.053 0.000 0.978 97 F CB 2.352 41.352 39.000 -0.000 0.000 1.283 97 F HN 0.704 nan 8.300 nan 0.000 0.439 98 M N 6.873 125.883 119.600 -0.983 0.000 2.274 98 M HA 0.533 5.013 4.480 0.001 0.000 0.272 98 M C -2.936 172.798 176.300 -0.944 0.000 1.053 98 M CA -1.849 53.057 55.300 -0.658 0.000 0.978 98 M CB 1.895 34.386 32.600 -0.181 0.000 1.836 98 M HN 0.241 nan 8.290 nan 0.000 0.484 99 P HA 0.113 nan 4.420 nan 0.000 0.267 99 P C -0.059 177.121 177.300 -0.200 0.000 1.201 99 P CA 0.112 63.017 63.100 -0.325 0.000 0.775 99 P CB 0.483 32.137 31.700 -0.076 0.000 0.854 100 Q N 0.281 120.019 119.800 -0.103 0.000 2.217 100 Q HA -0.225 4.116 4.340 0.001 0.000 0.209 100 Q C 1.842 177.825 176.000 -0.027 0.000 0.988 100 Q CA 1.965 57.737 55.803 -0.052 0.000 0.878 100 Q CB -0.675 28.057 28.738 -0.011 0.000 0.909 100 Q HN 0.529 nan 8.270 nan 0.000 0.424 101 T N -0.589 113.948 114.554 -0.028 0.000 2.962 101 T HA -0.056 4.295 4.350 0.001 0.000 0.270 101 T C 1.443 176.153 174.700 0.017 0.000 1.088 101 T CA 1.208 63.302 62.100 -0.010 0.000 1.127 101 T CB -0.182 68.667 68.868 -0.032 0.000 0.883 101 T HN 0.508 nan 8.240 nan 0.000 0.493 102 G N -0.107 108.701 108.800 0.012 0.000 3.088 102 G HA2 0.413 4.374 3.960 0.001 0.000 0.217 102 G HA3 0.413 4.374 3.960 0.001 0.000 0.217 102 G C 0.264 175.299 174.900 0.224 0.000 1.159 102 G CA -0.230 44.959 45.100 0.148 0.000 0.760 102 G HN 0.410 nan 8.290 nan 0.000 0.550 103 M N -1.378 118.281 119.600 0.099 0.000 2.667 103 M HA 0.554 5.035 4.480 0.001 0.000 0.286 103 M C 0.640 176.949 176.300 0.015 0.000 1.270 103 M CA 0.071 55.408 55.300 0.061 0.000 0.826 103 M CB 2.315 34.912 32.600 -0.004 0.000 1.743 103 M HN 0.319 nan 8.290 nan 0.000 0.460 104 G N 0.717 109.497 108.800 -0.034 0.000 2.525 104 G HA2 -0.250 3.710 3.960 0.001 0.000 0.248 104 G HA3 -0.250 3.710 3.960 0.001 0.000 0.248 104 G C 0.071 174.966 174.900 -0.008 0.000 1.238 104 G CA 0.211 45.284 45.100 -0.044 0.000 0.926 104 G HN 0.915 nan 8.290 nan 0.000 0.574 105 I N 0.264 120.831 120.570 -0.006 0.000 2.493 105 I HA 0.085 4.256 4.170 0.001 0.000 0.254 105 I C 1.205 177.340 176.117 0.029 0.000 1.160 105 I CA 0.983 62.287 61.300 0.007 0.000 1.445 105 I CB -0.826 37.176 38.000 0.003 0.000 1.086 105 I HN 0.567 nan 8.210 nan 0.000 0.433 106 N N 4.324 123.047 118.700 0.039 0.000 2.411 106 N HA 0.017 4.758 4.740 0.001 0.000 0.265 106 N C -2.199 173.365 175.510 0.090 0.000 1.266 106 N CA -0.960 52.125 53.050 0.058 0.000 0.889 106 N CB 0.503 39.023 38.487 0.055 0.000 1.069 106 N HN 0.135 nan 8.380 nan 0.000 0.476 107 P HA -0.119 nan 4.420 nan 0.000 0.265 107 P C 0.794 178.207 177.300 0.188 0.000 1.187 107 P CA -0.032 63.136 63.100 0.114 0.000 0.766 107 P CB 0.385 32.151 31.700 0.109 0.000 0.820 108 F N 3.133 123.077 119.950 -0.010 0.000 2.087 108 F HA -0.252 4.277 4.527 0.002 0.000 0.299 108 F C 1.817 177.828 175.800 0.353 0.000 1.100 108 F CA 1.809 59.843 58.000 0.057 0.000 1.226 108 F CB -0.679 38.159 39.000 -0.270 0.000 0.983 108 F HN 0.094 nan 8.300 nan 0.000 0.479 109 F N 0.440 120.558 119.950 0.280 0.000 2.451 109 F HA -0.088 4.439 4.527 0.000 0.000 0.299 109 F C 1.920 177.776 175.800 0.095 0.000 1.101 109 F CA 0.882 58.988 58.000 0.176 0.000 1.436 109 F CB -1.128 37.980 39.000 0.179 0.000 1.074 109 F HN 0.003 nan 8.300 nan 0.000 0.553 110 D N -0.112 120.446 120.400 0.264 0.000 2.340 110 D HA 0.142 4.782 4.640 0.001 0.000 0.220 110 D C 0.861 177.196 176.300 0.059 0.000 1.039 110 D CA 0.211 54.296 54.000 0.141 0.000 0.866 110 D CB -0.157 40.714 40.800 0.118 0.000 0.913 110 D HN 0.049 nan 8.370 nan 0.000 0.523 111 A N 2.538 125.376 122.820 0.028 0.000 2.350 111 A HA 0.367 4.688 4.320 0.001 0.000 0.293 111 A C -2.069 175.384 177.584 -0.219 0.000 1.231 111 A CA -1.083 50.873 52.037 -0.135 0.000 0.883 111 A CB 0.091 18.907 19.000 -0.307 0.000 1.133 111 A HN -0.066 nan 8.150 nan 0.000 0.533 112 P HA -0.043 nan 4.420 nan 0.000 0.271 112 P C 0.198 177.383 177.300 -0.192 0.000 1.216 112 P CA 0.005 63.032 63.100 -0.122 0.000 0.776 112 P CB 0.528 32.184 31.700 -0.074 0.000 0.881 113 Y N 3.666 123.822 120.300 -0.240 0.000 2.241 113 Y HA -0.251 4.300 4.550 0.001 0.000 0.286 113 Y C 2.468 178.249 175.900 -0.198 0.000 1.166 113 Y CA 2.211 60.152 58.100 -0.264 0.000 1.203 113 Y CB -0.933 37.414 38.460 -0.189 0.000 0.977 113 Y HN 0.495 nan 8.280 nan 0.000 0.529 114 A N -0.246 122.445 122.820 -0.215 0.000 1.933 114 A HA -0.191 4.130 4.320 0.001 0.000 0.218 114 A C 1.973 179.402 177.584 -0.259 0.000 1.175 114 A CA 2.021 53.928 52.037 -0.218 0.000 0.628 114 A CB -0.640 18.308 19.000 -0.087 0.000 0.814 114 A HN 0.498 nan 8.150 nan 0.000 0.444 115 D N -0.425 119.827 120.400 -0.246 0.000 2.120 115 D HA -0.058 4.583 4.640 0.001 0.000 0.202 115 D C 2.134 178.262 176.300 -0.287 0.000 0.972 115 D CA 1.331 55.210 54.000 -0.201 0.000 0.837 115 D CB -0.521 40.180 40.800 -0.165 0.000 0.989 115 D HN 0.189 nan 8.370 nan 0.000 0.469 116 V N 0.913 120.542 119.914 -0.476 0.000 2.332 116 V HA -0.234 3.886 4.120 0.001 0.000 0.248 116 V C 2.592 178.419 176.094 -0.445 0.000 1.055 116 V CA 1.918 63.901 62.300 -0.528 0.000 1.038 116 V CB -0.592 30.700 31.823 -0.885 0.000 0.651 116 V HN 0.186 nan 8.190 nan 0.000 0.450 117 S N -0.802 114.466 115.700 -0.719 0.000 2.382 117 S HA -0.266 4.205 4.470 0.001 0.000 0.228 117 S C 2.124 176.607 174.600 -0.195 0.000 1.027 117 S CA 2.065 59.924 58.200 -0.568 0.000 0.991 117 S CB -0.267 62.475 63.200 -0.764 0.000 0.823 117 S HN 0.634 nan 8.310 nan 0.000 0.469 118 K N 0.029 120.348 120.400 -0.136 0.000 2.097 118 K HA -0.020 4.301 4.320 0.001 0.000 0.205 118 K C 2.143 178.804 176.600 0.103 0.000 1.050 118 K CA 1.235 57.535 56.287 0.023 0.000 0.938 118 K CB -0.747 31.784 32.500 0.053 0.000 0.718 118 K HN 0.430 nan 8.250 nan 0.000 0.442 119 G N 1.310 110.143 108.800 0.055 0.000 2.418 119 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 119 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 119 G C 1.476 176.448 174.900 0.119 0.000 1.158 119 G CA 0.750 45.907 45.100 0.095 0.000 0.771 119 G HN 0.253 nan 8.290 nan 0.000 0.545 120 I N -0.158 120.463 120.570 0.084 0.000 2.439 120 I HA -0.119 4.052 4.170 0.001 0.000 0.251 120 I C 2.535 178.769 176.117 0.195 0.000 1.139 120 I CA 0.857 62.231 61.300 0.123 0.000 1.438 120 I CB -0.253 37.802 38.000 0.091 0.000 1.085 120 I HN 0.152 nan 8.210 nan 0.000 0.427 121 H N 1.659 120.752 119.070 0.039 0.000 2.321 121 H HA -0.115 4.442 4.556 0.001 0.000 0.300 121 H C 2.121 177.525 175.328 0.126 0.000 1.087 121 H CA 1.897 57.972 56.048 0.045 0.000 1.319 121 H CB -0.139 29.591 29.762 -0.053 0.000 1.379 121 H HN 0.259 nan 8.280 nan 0.000 0.501 122 I N -0.578 120.089 120.570 0.162 0.000 2.333 122 I HA -0.155 4.016 4.170 0.001 0.000 0.246 122 I C 2.337 178.561 176.117 0.179 0.000 1.106 122 I CA 1.047 62.388 61.300 0.069 0.000 1.411 122 I CB -0.134 37.863 38.000 -0.006 0.000 1.082 122 I HN 0.120 nan 8.210 nan 0.000 0.420 123 S N 0.383 116.201 115.700 0.196 0.000 2.425 123 S HA 0.109 4.580 4.470 0.001 0.000 0.225 123 S C 1.829 176.530 174.600 0.167 0.000 1.024 123 S CA 1.055 59.368 58.200 0.190 0.000 0.951 123 S CB 0.198 63.481 63.200 0.138 0.000 0.796 123 S HN 0.517 nan 8.310 nan 0.000 0.498 124 A N -0.211 122.712 122.820 0.172 0.000 2.016 124 A HA 0.331 4.652 4.320 0.001 0.000 0.202 124 A C 1.704 179.396 177.584 0.181 0.000 1.632 124 A CA 0.027 52.139 52.037 0.124 0.000 0.891 124 A CB -0.993 18.068 19.000 0.101 0.000 1.103 124 A HN 0.382 nan 8.150 nan 0.000 0.547 125 Y N 2.459 122.830 120.300 0.118 0.000 2.207 125 Y HA -0.240 4.311 4.550 0.002 0.000 0.287 125 Y C 2.739 178.729 175.900 0.149 0.000 1.156 125 Y CA 2.228 60.393 58.100 0.109 0.000 1.182 125 Y CB -0.149 38.353 38.460 0.070 0.000 0.979 125 Y HN 0.408 nan 8.280 nan 0.000 0.521 126 S N -0.990 114.921 115.700 0.351 0.000 2.440 126 S HA -0.310 4.160 4.470 0.001 0.000 0.238 126 S C 1.902 176.599 174.600 0.161 0.000 1.010 126 S CA 1.260 59.625 58.200 0.274 0.000 0.972 126 S CB -1.303 62.092 63.200 0.326 0.000 0.774 126 S HN 0.658 nan 8.310 nan 0.000 0.501 127 Y N 2.514 122.752 120.300 -0.103 0.000 2.181 127 Y HA 0.040 4.590 4.550 0.001 0.000 0.288 127 Y C 2.648 178.436 175.900 -0.187 0.000 1.146 127 Y CA 0.854 58.761 58.100 -0.323 0.000 1.164 127 Y CB -0.969 37.223 38.460 -0.446 0.000 0.982 127 Y HN 0.354 nan 8.280 nan 0.000 0.515 128 A N -1.113 121.594 122.820 -0.188 0.000 1.898 128 A HA -0.131 4.190 4.320 0.001 0.000 0.216 128 A C 2.414 179.807 177.584 -0.317 0.000 1.181 128 A CA 1.747 53.612 52.037 -0.288 0.000 0.620 128 A CB -1.060 17.727 19.000 -0.354 0.000 0.819 128 A HN 0.459 nan 8.150 nan 0.000 0.442 129 S N -0.182 115.320 115.700 -0.330 0.000 2.353 129 S HA -0.211 4.259 4.470 0.001 0.000 0.222 129 S C 2.068 176.603 174.600 -0.108 0.000 1.035 129 S CA 1.887 59.984 58.200 -0.172 0.000 1.025 129 S CB -0.435 62.762 63.200 -0.004 0.000 0.902 129 S HN 0.569 nan 8.310 nan 0.000 0.440 130 M N 0.965 120.508 119.600 -0.096 0.000 2.117 130 M HA -0.136 4.344 4.480 0.001 0.000 0.262 130 M C 2.545 178.744 176.300 -0.169 0.000 1.065 130 M CA 1.513 56.759 55.300 -0.090 0.000 1.114 130 M CB -0.650 31.935 32.600 -0.025 0.000 1.361 130 M HN 0.426 nan 8.290 nan 0.000 0.408 131 A N 0.441 123.096 122.820 -0.275 0.000 1.908 131 A HA -0.229 4.092 4.320 0.001 0.000 0.218 131 A C 2.141 179.594 177.584 -0.218 0.000 1.181 131 A CA 2.090 53.956 52.037 -0.285 0.000 0.627 131 A CB -0.735 18.056 19.000 -0.347 0.000 0.818 131 A HN 0.480 nan 8.150 nan 0.000 0.445 132 K N -0.301 119.995 120.400 -0.175 0.000 2.032 132 K HA -0.141 4.179 4.320 0.001 0.000 0.209 132 K C 2.117 178.654 176.600 -0.105 0.000 1.048 132 K CA 1.470 57.684 56.287 -0.122 0.000 0.927 132 K CB -0.355 32.091 32.500 -0.091 0.000 0.712 132 K HN 0.362 nan 8.250 nan 0.000 0.441 133 A N 0.835 123.602 122.820 -0.089 0.000 1.929 133 A HA -0.035 4.285 4.320 0.001 0.000 0.216 133 A C 2.030 179.563 177.584 -0.086 0.000 1.176 133 A CA 1.097 53.097 52.037 -0.062 0.000 0.628 133 A CB -0.287 18.692 19.000 -0.034 0.000 0.816 133 A HN 0.335 nan 8.150 nan 0.000 0.444 134 L N -1.005 120.145 121.223 -0.122 0.000 2.416 134 L HA 0.047 4.388 4.340 0.001 0.000 0.216 134 L C 2.063 178.813 176.870 -0.200 0.000 1.098 134 L CA -0.181 54.580 54.840 -0.132 0.000 0.840 134 L CB -0.262 41.727 42.059 -0.115 0.000 0.981 134 L HN 0.194 nan 8.230 nan 0.000 0.462 135 L N 0.933 121.967 121.223 -0.315 0.000 2.043 135 L HA -0.135 4.206 4.340 0.001 0.000 0.212 135 L C -0.105 176.430 176.870 -0.559 0.000 1.075 135 L CA 2.220 56.705 54.840 -0.591 0.000 0.752 135 L CB -2.080 39.413 42.059 -0.943 0.000 0.891 135 L HN 0.123 nan 8.230 nan 0.000 0.432 136 P HA -0.112 nan 4.420 nan 0.000 0.219 136 P C 1.109 178.401 177.300 -0.013 0.000 1.146 136 P CA 1.264 64.338 63.100 -0.043 0.000 0.808 136 P CB -0.036 31.664 31.700 0.000 0.000 0.779 137 I N -6.492 114.041 120.570 -0.062 0.000 3.637 137 I HA 0.378 4.548 4.170 0.001 0.000 0.342 137 I C -0.069 176.024 176.117 -0.041 0.000 1.545 137 I CA -0.243 61.038 61.300 -0.031 0.000 1.126 137 I CB -0.346 37.637 38.000 -0.029 0.000 1.375 137 I HN -0.253 nan 8.210 nan 0.000 0.467 138 M N 1.169 120.738 119.600 -0.051 0.000 2.535 138 M HA 0.469 4.950 4.480 0.001 0.000 0.314 138 M C -0.650 175.656 176.300 0.009 0.000 1.153 138 M CA -0.571 54.704 55.300 -0.042 0.000 0.924 138 M CB 1.958 34.503 32.600 -0.092 0.000 1.710 138 M HN 0.126 nan 8.290 nan 0.000 0.451 139 N N 1.901 120.606 118.700 0.008 0.000 2.515 139 N HA 0.447 5.188 4.740 0.001 0.000 0.279 139 N C -2.563 172.964 175.510 0.029 0.000 1.164 139 N CA -1.438 51.625 53.050 0.021 0.000 0.982 139 N CB 0.310 38.802 38.487 0.008 0.000 1.170 139 N HN 0.235 nan 8.380 nan 0.000 0.474 140 P HA 0.106 nan 4.420 nan 0.000 0.266 140 P C 0.742 178.047 177.300 0.008 0.000 1.195 140 P CA 0.655 63.773 63.100 0.030 0.000 0.768 140 P CB 0.449 32.160 31.700 0.019 0.000 0.838 141 G N 1.577 110.380 108.800 0.005 0.000 2.175 141 G HA2 -0.165 3.796 3.960 0.001 0.000 0.244 141 G HA3 -0.165 3.796 3.960 0.001 0.000 0.244 141 G C 0.686 175.580 174.900 -0.011 0.000 0.982 141 G CA -0.196 44.896 45.100 -0.014 0.000 0.641 141 G HN 0.882 nan 8.290 nan 0.000 0.527 142 G N -0.412 108.388 108.800 -0.000 0.000 2.716 142 G HA2 0.522 4.482 3.960 0.001 0.000 0.251 142 G HA3 0.522 4.482 3.960 0.001 0.000 0.251 142 G C 0.174 175.073 174.900 -0.002 0.000 1.224 142 G CA 1.095 46.192 45.100 -0.004 0.000 0.891 142 G HN 1.532 nan 8.290 nan 0.000 0.561 143 S N -1.003 114.696 115.700 -0.001 0.000 2.603 143 S HA 0.519 4.990 4.470 0.001 0.000 0.274 143 S C -0.769 173.839 174.600 0.014 0.000 1.168 143 S CA -0.790 57.417 58.200 0.011 0.000 0.963 143 S CB 0.675 63.888 63.200 0.021 0.000 1.078 143 S HN 0.485 nan 8.310 nan 0.000 0.477 144 I N 4.153 124.736 120.570 0.022 0.000 2.412 144 I HA 0.701 4.872 4.170 0.001 0.000 0.296 144 I C -0.409 175.782 176.117 0.123 0.000 0.987 144 I CA -0.990 60.332 61.300 0.036 0.000 1.180 144 I CB 1.883 39.860 38.000 -0.039 0.000 1.340 144 I HN 0.444 nan 8.210 nan 0.000 0.455 145 V N 4.961 124.972 119.914 0.162 0.000 2.888 145 V HA 0.917 5.037 4.120 0.001 0.000 0.309 145 V C -0.546 175.696 176.094 0.247 0.000 1.114 145 V CA -0.039 62.364 62.300 0.173 0.000 0.940 145 V CB 1.963 33.843 31.823 0.096 0.000 1.021 145 V HN 0.844 nan 8.190 nan 0.000 0.426 146 G N 5.615 114.505 108.800 0.149 0.000 2.533 146 G HA2 0.641 4.602 3.960 0.001 0.000 0.304 146 G HA3 0.641 4.602 3.960 0.001 0.000 0.304 146 G C -0.964 173.947 174.900 0.020 0.000 1.263 146 G CA -1.021 44.152 45.100 0.122 0.000 0.964 146 G HN 0.599 nan 8.290 nan 0.000 0.479 147 M N 1.413 121.071 119.600 0.096 0.000 2.216 147 M HA 0.453 4.934 4.480 0.001 0.000 0.356 147 M C -0.601 175.692 176.300 -0.013 0.000 1.205 147 M CA -0.696 54.636 55.300 0.054 0.000 1.122 147 M CB 1.140 33.804 32.600 0.106 0.000 1.571 147 M HN 0.685 nan 8.290 nan 0.000 0.464 148 D N 2.209 122.582 120.400 -0.044 0.000 2.596 148 D HA 0.706 5.347 4.640 0.001 0.000 0.262 148 D C -1.900 174.399 176.300 -0.002 0.000 1.210 148 D CA -0.360 53.573 54.000 -0.112 0.000 0.873 148 D CB 1.585 42.265 40.800 -0.200 0.000 1.408 148 D HN 0.320 nan 8.370 nan 0.000 0.441 149 F N 0.018 119.913 119.950 -0.092 0.000 2.581 149 F HA 0.476 5.003 4.527 0.000 0.000 0.311 149 F C -0.644 175.123 175.800 -0.056 0.000 1.113 149 F CA -1.333 56.608 58.000 -0.098 0.000 0.935 149 F CB 0.966 39.871 39.000 -0.159 0.000 1.232 149 F HN 0.102 nan 8.300 nan 0.000 0.445 150 D N 5.464 126.057 120.400 0.322 0.000 2.479 150 D HA 0.121 4.761 4.640 0.001 0.000 0.257 150 D C -1.887 174.576 176.300 0.271 0.000 1.230 150 D CA -1.159 52.993 54.000 0.254 0.000 0.912 150 D CB 0.843 41.790 40.800 0.245 0.000 1.130 150 D HN 0.481 nan 8.370 nan 0.000 0.515 151 P HA 0.070 nan 4.420 nan 0.000 0.278 151 P C 0.548 177.885 177.300 0.062 0.000 1.502 151 P CA -0.127 63.041 63.100 0.112 0.000 1.114 151 P CB 0.156 31.841 31.700 -0.025 0.000 1.541 152 S N -0.355 115.382 115.700 0.062 0.000 2.469 152 S HA -0.011 4.459 4.470 0.001 0.000 0.238 152 S C 0.933 175.543 174.600 0.016 0.000 0.998 152 S CA 0.249 58.470 58.200 0.036 0.000 0.957 152 S CB -0.470 62.754 63.200 0.040 0.000 0.764 152 S HN 0.167 nan 8.310 nan 0.000 0.514 153 R N 0.068 120.579 120.500 0.019 0.000 2.744 153 R HA 0.727 5.068 4.340 0.001 0.000 0.279 153 R C -0.415 175.880 176.300 -0.009 0.000 0.977 153 R CA -0.359 55.737 56.100 -0.007 0.000 0.906 153 R CB 1.822 32.111 30.300 -0.019 0.000 1.197 153 R HN 0.228 nan 8.270 nan 0.000 0.463 154 A N 3.003 125.796 122.820 -0.045 0.000 2.366 154 A HA 0.614 4.935 4.320 0.001 0.000 0.250 154 A C 0.086 177.645 177.584 -0.042 0.000 1.099 154 A CA -0.029 51.964 52.037 -0.073 0.000 0.794 154 A CB 0.307 19.220 19.000 -0.144 0.000 1.056 154 A HN 0.797 nan 8.150 nan 0.000 0.499 155 M N -0.794 118.785 119.600 -0.035 0.000 2.694 155 M HA 0.531 5.011 4.480 0.001 0.000 0.276 155 M C -3.101 173.214 176.300 0.026 0.000 1.167 155 M CA -1.570 53.739 55.300 0.014 0.000 0.849 155 M CB 1.585 34.222 32.600 0.061 0.000 1.705 155 M HN 0.437 nan 8.290 nan 0.000 0.504 156 P HA 0.538 nan 4.420 nan 0.000 0.276 156 P C 0.410 177.735 177.300 0.042 0.000 1.252 156 P CA 0.760 63.867 63.100 0.012 0.000 0.802 156 P CB 1.442 33.140 31.700 -0.004 0.000 1.035 157 A N 0.583 123.392 122.820 -0.018 0.000 1.467 157 A HA -0.351 3.970 4.320 0.001 0.000 0.224 157 A C 1.751 179.274 177.584 -0.101 0.000 0.419 157 A CA 1.949 53.926 52.037 -0.100 0.000 1.100 157 A CB -3.098 15.761 19.000 -0.235 0.000 1.463 157 A HN 0.537 nan 8.150 nan 0.000 0.719 158 Y N 0.786 121.095 120.300 0.014 0.000 2.403 158 Y HA -0.158 4.393 4.550 0.002 0.000 0.291 158 Y C 1.854 177.833 175.900 0.132 0.000 1.143 158 Y CA 1.266 59.405 58.100 0.065 0.000 1.257 158 Y CB -0.335 38.146 38.460 0.036 0.000 0.984 158 Y HN 0.695 nan 8.280 nan 0.000 0.550 159 N N -1.228 117.602 118.700 0.218 0.000 1.109 159 N HA -0.357 4.383 4.740 0.001 0.000 0.142 159 N C 0.881 176.516 175.510 0.209 0.000 0.434 159 N CA 2.138 55.304 53.050 0.194 0.000 0.976 159 N CB -1.544 37.130 38.487 0.312 0.000 1.494 159 N HN 0.475 nan 8.380 nan 0.000 0.474 160 W N 0.187 121.688 121.300 0.335 0.000 2.421 160 W HA 0.054 4.715 4.660 0.002 0.000 0.270 160 W C 2.577 179.199 176.519 0.173 0.000 1.233 160 W CA 0.784 58.263 57.345 0.223 0.000 1.226 160 W CB -0.344 29.148 29.460 0.054 0.000 1.121 160 W HN 0.378 nan 8.180 nan 0.000 0.579 161 M N 0.179 120.001 119.600 0.369 0.000 2.175 161 M HA -0.136 4.344 4.480 0.001 0.000 0.264 161 M C 1.904 178.362 176.300 0.263 0.000 1.063 161 M CA 1.956 57.444 55.300 0.313 0.000 1.119 161 M CB -1.006 31.833 32.600 0.399 0.000 1.377 161 M HN -0.206 nan 8.290 nan 0.000 0.415 162 T N -0.393 114.375 114.554 0.357 0.000 2.708 162 T HA -0.102 4.248 4.350 0.001 0.000 0.266 162 T C 1.837 176.574 174.700 0.062 0.000 1.037 162 T CA 1.754 64.000 62.100 0.243 0.000 1.146 162 T CB -0.518 68.520 68.868 0.284 0.000 0.865 162 T HN 0.237 nan 8.240 nan 0.000 0.435 163 V N 1.678 121.666 119.914 0.123 0.000 2.490 163 V HA -0.163 3.958 4.120 0.001 0.000 0.250 163 V C 2.831 179.003 176.094 0.130 0.000 1.061 163 V CA 1.596 63.975 62.300 0.132 0.000 1.064 163 V CB -1.128 30.834 31.823 0.232 0.000 0.670 163 V HN 0.533 nan 8.190 nan 0.000 0.461 164 A N -0.584 122.317 122.820 0.135 0.000 1.930 164 A HA -0.149 4.172 4.320 0.001 0.000 0.217 164 A C 2.289 179.852 177.584 -0.035 0.000 1.175 164 A CA 1.330 53.419 52.037 0.085 0.000 0.627 164 A CB -0.314 18.748 19.000 0.103 0.000 0.815 164 A HN 0.387 nan 8.150 nan 0.000 0.443 165 K N 0.289 120.584 120.400 -0.175 0.000 2.057 165 K HA -0.016 4.305 4.320 0.001 0.000 0.206 165 K C 2.276 178.768 176.600 -0.181 0.000 1.050 165 K CA 1.368 57.466 56.287 -0.316 0.000 0.935 165 K CB -0.766 31.287 32.500 -0.745 0.000 0.715 165 K HN 0.434 nan 8.250 nan 0.000 0.439 166 S N 1.340 116.977 115.700 -0.105 0.000 2.365 166 S HA -0.190 4.281 4.470 0.001 0.000 0.225 166 S C 2.109 176.704 174.600 -0.009 0.000 1.039 166 S CA 1.490 59.668 58.200 -0.037 0.000 1.033 166 S CB -0.282 62.922 63.200 0.008 0.000 0.887 166 S HN 0.466 nan 8.310 nan 0.000 0.447 167 A N 1.214 124.044 122.820 0.018 0.000 1.902 167 A HA -0.054 4.267 4.320 0.001 0.000 0.217 167 A C 2.132 179.723 177.584 0.012 0.000 1.181 167 A CA 1.489 53.553 52.037 0.044 0.000 0.623 167 A CB -0.732 18.316 19.000 0.081 0.000 0.818 167 A HN 0.426 nan 8.150 nan 0.000 0.443 168 L N 0.250 121.446 121.223 -0.044 0.000 2.012 168 L HA -0.181 4.160 4.340 0.001 0.000 0.210 168 L C 2.161 178.941 176.870 -0.151 0.000 1.073 168 L CA 2.529 57.299 54.840 -0.116 0.000 0.748 168 L CB -0.703 41.242 42.059 -0.189 0.000 0.891 168 L HN 0.530 nan 8.230 nan 0.000 0.431 169 E N -1.153 118.968 120.200 -0.131 0.000 2.110 169 E HA -0.226 4.124 4.350 0.001 0.000 0.193 169 E C 2.255 178.834 176.600 -0.035 0.000 0.988 169 E CA 1.322 57.653 56.400 -0.115 0.000 0.804 169 E CB -0.210 29.436 29.700 -0.091 0.000 0.745 169 E HN 0.550 nan 8.360 nan 0.000 0.458 170 S N 0.087 115.803 115.700 0.027 0.000 2.387 170 S HA -0.098 4.372 4.470 0.001 0.000 0.226 170 S C 2.089 176.834 174.600 0.242 0.000 1.026 170 S CA 0.601 58.880 58.200 0.132 0.000 0.972 170 S CB 0.026 63.319 63.200 0.155 0.000 0.814 170 S HN 0.052 nan 8.310 nan 0.000 0.477 171 V N 2.625 122.630 119.914 0.151 0.000 2.407 171 V HA -0.140 3.980 4.120 0.001 0.000 0.248 171 V C 2.398 178.622 176.094 0.216 0.000 1.055 171 V CA 2.021 64.433 62.300 0.187 0.000 1.049 171 V CB -1.086 30.797 31.823 0.101 0.000 0.662 171 V HN 0.605 nan 8.190 nan 0.000 0.455 172 N N 0.779 119.523 118.700 0.074 0.000 2.104 172 N HA -0.214 4.527 4.740 0.001 0.000 0.190 172 N C 1.952 177.515 175.510 0.089 0.000 1.024 172 N CA 1.736 54.822 53.050 0.060 0.000 0.853 172 N CB -0.247 38.135 38.487 -0.176 0.000 1.008 172 N HN 0.392 nan 8.380 nan 0.000 0.424 173 R N -1.317 119.204 120.500 0.036 0.000 2.120 173 R HA -0.089 4.252 4.340 0.001 0.000 0.234 173 R C 1.786 178.009 176.300 -0.130 0.000 1.123 173 R CA 1.353 57.410 56.100 -0.071 0.000 0.975 173 R CB -0.393 29.816 30.300 -0.151 0.000 0.866 173 R HN 0.329 nan 8.270 nan 0.000 0.446 174 F N -0.352 119.614 119.950 0.027 0.000 2.234 174 F HA -0.098 4.430 4.527 0.001 0.000 0.296 174 F C 2.341 178.158 175.800 0.029 0.000 1.089 174 F CA 0.661 58.676 58.000 0.026 0.000 1.343 174 F CB -0.310 38.703 39.000 0.021 0.000 1.040 174 F HN -0.253 nan 8.300 nan 0.000 0.498 175 V N 0.104 120.148 119.914 0.217 0.000 2.392 175 V HA -0.331 3.790 4.120 0.001 0.000 0.249 175 V C 2.575 178.719 176.094 0.084 0.000 1.059 175 V CA 1.748 64.122 62.300 0.124 0.000 1.051 175 V CB -1.337 30.566 31.823 0.133 0.000 0.658 175 V HN 0.362 nan 8.190 nan 0.000 0.455 176 A N 0.034 122.901 122.820 0.078 0.000 1.940 176 A HA -0.252 4.069 4.320 0.001 0.000 0.219 176 A C 2.372 179.977 177.584 0.035 0.000 1.176 176 A CA 1.931 53.994 52.037 0.043 0.000 0.631 176 A CB -0.477 18.533 19.000 0.016 0.000 0.814 176 A HN 0.541 nan 8.150 nan 0.000 0.446 177 R N -0.496 120.021 120.500 0.028 0.000 2.073 177 R HA -0.117 4.223 4.340 0.001 0.000 0.234 177 R C 2.089 178.429 176.300 0.066 0.000 1.134 177 R CA 1.464 57.581 56.100 0.029 0.000 0.952 177 R CB -0.288 30.027 30.300 0.026 0.000 0.850 177 R HN 0.495 nan 8.270 nan 0.000 0.433 178 E N 0.694 120.950 120.200 0.093 0.000 2.046 178 E HA -0.102 4.248 4.350 0.001 0.000 0.190 178 E C 2.051 178.762 176.600 0.186 0.000 0.982 178 E CA 1.311 57.789 56.400 0.130 0.000 0.800 178 E CB -0.390 29.378 29.700 0.113 0.000 0.756 178 E HN 0.331 nan 8.360 nan 0.000 0.449 179 A N 1.321 124.209 122.820 0.114 0.000 1.978 179 A HA -0.090 4.230 4.320 0.001 0.000 0.220 179 A C 2.453 180.133 177.584 0.160 0.000 1.170 179 A CA 1.819 53.922 52.037 0.110 0.000 0.636 179 A CB -1.087 17.926 19.000 0.022 0.000 0.810 179 A HN 0.330 nan 8.150 nan 0.000 0.448 180 G N -0.270 108.594 108.800 0.105 0.000 2.448 180 G HA2 -0.214 3.747 3.960 0.001 0.000 0.219 180 G HA3 -0.214 3.747 3.960 0.001 0.000 0.219 180 G C 1.576 176.516 174.900 0.067 0.000 1.127 180 G CA 1.013 46.156 45.100 0.071 0.000 0.766 180 G HN 0.620 nan 8.290 nan 0.000 0.552 181 K N -0.699 119.748 120.400 0.078 0.000 2.211 181 K HA -0.030 4.290 4.320 0.001 0.000 0.203 181 K C 1.308 177.831 176.600 -0.129 0.000 1.050 181 K CA 0.769 57.026 56.287 -0.051 0.000 0.945 181 K CB -0.110 32.312 32.500 -0.129 0.000 0.732 181 K HN 0.479 nan 8.250 nan 0.000 0.451 182 Y N -0.152 120.141 120.300 -0.012 0.000 2.468 182 Y HA 0.196 4.747 4.550 0.001 0.000 0.268 182 Y C 1.286 177.177 175.900 -0.015 0.000 1.177 182 Y CA 0.059 58.151 58.100 -0.014 0.000 1.265 182 Y CB 0.567 39.017 38.460 -0.016 0.000 1.103 182 Y HN 0.179 nan 8.280 nan 0.000 0.522 183 G N 0.363 109.227 108.800 0.107 0.000 2.153 183 G HA2 -0.263 3.697 3.960 0.001 0.000 0.252 183 G HA3 -0.263 3.697 3.960 0.001 0.000 0.252 183 G C -0.211 174.723 174.900 0.056 0.000 0.994 183 G CA 0.320 45.454 45.100 0.057 0.000 0.698 183 G HN 0.159 nan 8.290 nan 0.000 0.521 184 V N 0.694 120.656 119.914 0.080 0.000 2.532 184 V HA 0.604 4.725 4.120 0.001 0.000 0.295 184 V C 0.859 176.972 176.094 0.032 0.000 1.041 184 V CA -0.861 61.465 62.300 0.043 0.000 0.926 184 V CB 1.593 33.430 31.823 0.023 0.000 0.992 184 V HN 0.398 nan 8.190 nan 0.000 0.457 185 R N 1.879 122.391 120.500 0.020 0.000 2.536 185 R HA 0.680 5.021 4.340 0.001 0.000 0.279 185 R C -0.405 175.914 176.300 0.033 0.000 1.001 185 R CA -0.413 55.701 56.100 0.024 0.000 1.027 185 R CB 1.618 31.930 30.300 0.020 0.000 1.096 185 R HN 0.654 nan 8.270 nan 0.000 0.502 186 S N 1.668 117.398 115.700 0.049 0.000 2.733 186 S HA 0.415 4.886 4.470 0.001 0.000 0.294 186 S C -1.235 173.416 174.600 0.085 0.000 1.149 186 S CA -0.797 57.460 58.200 0.095 0.000 1.034 186 S CB 0.464 63.737 63.200 0.123 0.000 1.015 186 S HN 0.598 nan 8.310 nan 0.000 0.486 187 N N 2.780 121.530 118.700 0.084 0.000 2.455 187 N HA 0.586 5.327 4.740 0.001 0.000 0.278 187 N C -1.804 173.686 175.510 -0.033 0.000 1.291 187 N CA -0.599 52.457 53.050 0.011 0.000 0.780 187 N CB 1.536 40.025 38.487 0.004 0.000 1.520 187 N HN 0.393 nan 8.380 nan 0.000 0.486 188 L N 0.662 121.814 121.223 -0.118 0.000 2.319 188 L HA 0.596 4.937 4.340 0.001 0.000 0.267 188 L C -0.556 176.217 176.870 -0.162 0.000 1.011 188 L CA -0.900 53.834 54.840 -0.177 0.000 0.818 188 L CB 1.936 43.835 42.059 -0.267 0.000 1.316 188 L HN 0.253 nan 8.230 nan 0.000 0.432 189 V N 1.764 121.596 119.914 -0.136 0.000 2.407 189 V HA 0.701 4.821 4.120 0.001 0.000 0.291 189 V C -0.158 175.850 176.094 -0.142 0.000 1.018 189 V CA -0.904 61.321 62.300 -0.126 0.000 0.842 189 V CB 1.536 33.342 31.823 -0.029 0.000 0.996 189 V HN 0.828 nan 8.190 nan 0.000 0.426 190 A N 4.450 127.123 122.820 -0.244 0.000 2.316 190 A HA 0.836 5.156 4.320 0.001 0.000 0.311 190 A C 0.434 177.990 177.584 -0.046 0.000 1.339 190 A CA -0.002 51.936 52.037 -0.165 0.000 0.960 190 A CB 0.373 19.188 19.000 -0.309 0.000 1.152 190 A HN 1.187 nan 8.150 nan 0.000 0.547 191 A N 2.459 125.272 122.820 -0.011 0.000 2.264 191 A HA 0.784 5.105 4.320 0.001 0.000 0.304 191 A C 0.840 178.260 177.584 -0.273 0.000 1.100 191 A CA 0.070 52.089 52.037 -0.030 0.000 0.839 191 A CB 0.416 19.465 19.000 0.081 0.000 1.121 191 A HN 1.390 nan 8.150 nan 0.000 0.496 192 G N -0.182 108.197 108.800 -0.703 0.000 2.621 192 G HA2 0.529 4.489 3.960 0.001 0.000 0.271 192 G HA3 0.529 4.489 3.960 0.001 0.000 0.271 192 G C -2.490 171.943 174.900 -0.779 0.000 1.236 192 G CA -1.270 42.871 45.100 -1.598 0.000 0.958 192 G HN 0.600 nan 8.290 nan 0.000 0.512 193 P HA 0.230 nan 4.420 nan 0.000 0.271 193 P C -0.746 176.639 177.300 0.142 0.000 1.220 193 P CA 0.059 62.986 63.100 -0.289 0.000 0.768 193 P CB 1.294 32.789 31.700 -0.342 0.000 0.848 194 I N 3.987 124.610 120.570 0.089 0.000 2.509 194 I HA 0.267 4.438 4.170 0.001 0.000 0.293 194 I C 1.025 177.167 176.117 0.042 0.000 1.020 194 I CA -1.062 60.287 61.300 0.082 0.000 1.088 194 I CB 1.798 39.847 38.000 0.082 0.000 1.267 194 I HN 0.193 nan 8.210 nan 0.000 0.430 195 R N 4.093 124.601 120.500 0.013 0.000 3.247 195 R HA 0.130 4.471 4.340 0.001 0.000 0.212 195 R C 0.322 176.635 176.300 0.022 0.000 1.604 195 R CA -0.136 55.972 56.100 0.014 0.000 1.279 195 R CB -0.787 29.511 30.300 -0.004 0.000 1.277 195 R HN 0.738 nan 8.270 nan 0.000 0.669 196 T N -2.739 111.840 114.554 0.043 0.000 2.770 196 T HA 0.154 4.505 4.350 0.001 0.000 0.281 196 T C 1.781 176.505 174.700 0.041 0.000 0.981 196 T CA -0.830 61.302 62.100 0.054 0.000 0.955 196 T CB 1.068 69.983 68.868 0.078 0.000 1.060 196 T HN 0.334 nan 8.240 nan 0.000 0.531 197 L N 0.609 121.855 121.223 0.039 0.000 1.990 197 L HA -0.114 4.227 4.340 0.001 0.000 0.213 197 L C 3.022 179.913 176.870 0.035 0.000 1.072 197 L CA 2.139 56.997 54.840 0.029 0.000 0.755 197 L CB -1.160 40.914 42.059 0.026 0.000 0.889 197 L HN 0.983 nan 8.230 nan 0.000 0.432 198 A N -0.682 122.168 122.820 0.050 0.000 1.892 198 A HA -0.284 4.037 4.320 0.001 0.000 0.218 198 A C 2.193 179.799 177.584 0.037 0.000 1.188 198 A CA 2.027 54.096 52.037 0.053 0.000 0.631 198 A CB -0.512 18.535 19.000 0.079 0.000 0.822 198 A HN 0.452 nan 8.150 nan 0.000 0.447 199 M N -0.109 119.516 119.600 0.042 0.000 2.117 199 M HA -0.091 4.390 4.480 0.001 0.000 0.262 199 M C 2.388 178.696 176.300 0.014 0.000 1.065 199 M CA 1.776 57.093 55.300 0.029 0.000 1.114 199 M CB -1.527 31.098 32.600 0.043 0.000 1.361 199 M HN 0.442 nan 8.290 nan 0.000 0.408 200 S N 0.680 116.390 115.700 0.016 0.000 2.356 200 S HA -0.082 4.389 4.470 0.001 0.000 0.223 200 S C 2.053 176.655 174.600 0.004 0.000 1.032 200 S CA 1.315 59.520 58.200 0.009 0.000 1.005 200 S CB -0.386 62.819 63.200 0.008 0.000 0.867 200 S HN 0.573 nan 8.310 nan 0.000 0.449 201 A N 1.494 124.318 122.820 0.008 0.000 1.892 201 A HA -0.119 4.202 4.320 0.001 0.000 0.218 201 A C 2.073 179.654 177.584 -0.004 0.000 1.188 201 A CA 1.455 53.495 52.037 0.005 0.000 0.631 201 A CB -0.787 18.221 19.000 0.013 0.000 0.822 201 A HN 0.505 nan 8.150 nan 0.000 0.447 202 I N -0.606 119.957 120.570 -0.012 0.000 2.252 202 I HA -0.195 3.976 4.170 0.001 0.000 0.245 202 I C 2.297 178.392 176.117 -0.036 0.000 1.102 202 I CA 1.063 62.342 61.300 -0.034 0.000 1.385 202 I CB -0.327 37.636 38.000 -0.062 0.000 1.064 202 I HN 0.149 nan 8.210 nan 0.000 0.414 203 V N 1.060 120.959 119.914 -0.024 0.000 2.490 203 V HA -0.204 3.916 4.120 0.001 0.000 0.250 203 V C 2.345 178.432 176.094 -0.011 0.000 1.061 203 V CA 2.030 64.320 62.300 -0.017 0.000 1.064 203 V CB -1.142 30.680 31.823 -0.002 0.000 0.670 203 V HN 0.595 nan 8.190 nan 0.000 0.461 204 G N -0.994 107.801 108.800 -0.008 0.000 2.848 204 G HA2 0.313 4.274 3.960 0.001 0.000 0.208 204 G HA3 0.313 4.274 3.960 0.001 0.000 0.208 204 G C 1.172 176.068 174.900 -0.007 0.000 1.152 204 G CA 0.684 45.781 45.100 -0.005 0.000 0.789 204 G HN 0.982 nan 8.290 nan 0.000 0.531 205 G N -1.262 107.531 108.800 -0.012 0.000 2.148 205 G HA2 0.035 3.996 3.960 0.001 0.000 0.203 205 G HA3 0.035 3.996 3.960 0.001 0.000 0.203 205 G C 1.229 176.122 174.900 -0.012 0.000 0.993 205 G CA 0.835 45.928 45.100 -0.013 0.000 0.661 205 G HN 1.046 nan 8.290 nan 0.000 0.518 206 A N -0.387 122.426 122.820 -0.011 0.000 1.978 206 A HA 0.269 4.590 4.320 0.001 0.000 0.220 206 A C 1.898 179.476 177.584 -0.010 0.000 1.170 206 A CA 1.719 53.752 52.037 -0.006 0.000 0.636 206 A CB -0.155 18.843 19.000 -0.002 0.000 0.810 206 A HN 0.966 nan 8.150 nan 0.000 0.448 207 L N -0.927 120.283 121.223 -0.021 0.000 3.062 207 L HA 0.453 4.794 4.340 0.001 0.000 0.255 207 L C 0.622 177.479 176.870 -0.022 0.000 1.274 207 L CA 0.133 54.959 54.840 -0.024 0.000 1.047 207 L CB -0.193 41.842 42.059 -0.041 0.000 1.402 207 L HN 0.562 nan 8.230 nan 0.000 0.550 208 G N 0.477 109.268 108.800 -0.016 0.000 2.617 208 G HA2 -0.175 3.785 3.960 0.001 0.000 0.686 208 G HA3 -0.175 3.785 3.960 0.001 0.000 0.686 208 G C 0.087 174.977 174.900 -0.016 0.000 1.214 208 G CA -0.240 44.853 45.100 -0.013 0.000 0.796 208 G HN 0.177 nan 8.290 nan 0.000 0.654 209 E N 0.398 120.592 120.200 -0.010 0.000 2.047 209 E HA -0.029 4.322 4.350 0.001 0.000 0.191 209 E C 2.172 178.765 176.600 -0.013 0.000 0.987 209 E CA 2.401 58.795 56.400 -0.010 0.000 0.799 209 E CB -0.104 29.593 29.700 -0.005 0.000 0.752 209 E HN 0.587 nan 8.360 nan 0.000 0.449 210 E N 0.558 120.750 120.200 -0.012 0.000 2.058 210 E HA -0.132 4.218 4.350 0.001 0.000 0.194 210 E C 1.975 178.560 176.600 -0.025 0.000 0.997 210 E CA 1.571 57.962 56.400 -0.014 0.000 0.801 210 E CB -0.714 28.980 29.700 -0.011 0.000 0.746 210 E HN 0.393 nan 8.360 nan 0.000 0.450 211 A N 0.695 123.493 122.820 -0.036 0.000 1.865 211 A HA -0.108 4.212 4.320 0.001 0.000 0.217 211 A C 2.514 180.056 177.584 -0.069 0.000 1.191 211 A CA 2.001 53.999 52.037 -0.064 0.000 0.623 211 A CB -1.413 17.540 19.000 -0.077 0.000 0.826 211 A HN 0.358 nan 8.150 nan 0.000 0.444 212 G N -0.583 108.186 108.800 -0.051 0.000 2.440 212 G HA2 -0.046 3.915 3.960 0.001 0.000 0.218 212 G HA3 -0.046 3.915 3.960 0.001 0.000 0.218 212 G C 1.741 176.626 174.900 -0.024 0.000 1.154 212 G CA 1.654 46.729 45.100 -0.041 0.000 0.767 212 G HN 0.857 nan 8.290 nan 0.000 0.552 213 A N 0.227 123.037 122.820 -0.017 0.000 1.898 213 A HA -0.047 4.273 4.320 0.001 0.000 0.216 213 A C 2.344 179.929 177.584 0.001 0.000 1.181 213 A CA 1.941 53.975 52.037 -0.005 0.000 0.620 213 A CB -0.387 18.611 19.000 -0.003 0.000 0.819 213 A HN 0.454 nan 8.150 nan 0.000 0.442 214 Q N -0.488 119.307 119.800 -0.008 0.000 2.046 214 Q HA -0.045 4.296 4.340 0.001 0.000 0.200 214 Q C 1.969 177.982 176.000 0.023 0.000 0.975 214 Q CA 1.553 57.358 55.803 0.003 0.000 0.836 214 Q CB -0.282 28.450 28.738 -0.010 0.000 0.896 214 Q HN 0.723 nan 8.270 nan 0.000 0.428 215 I N 0.460 121.027 120.570 -0.006 0.000 2.394 215 I HA -0.282 3.888 4.170 0.001 0.000 0.251 215 I C 2.548 178.697 176.117 0.054 0.000 1.136 215 I CA 1.015 62.329 61.300 0.023 0.000 1.425 215 I CB -0.189 37.765 38.000 -0.075 0.000 1.079 215 I HN 0.327 nan 8.210 nan 0.000 0.425 216 Q N 1.436 121.255 119.800 0.032 0.000 2.079 216 Q HA -0.199 4.142 4.340 0.001 0.000 0.200 216 Q C 2.121 178.159 176.000 0.064 0.000 0.974 216 Q CA 1.533 57.362 55.803 0.043 0.000 0.840 216 Q CB -0.029 28.725 28.738 0.026 0.000 0.898 216 Q HN 0.596 nan 8.270 nan 0.000 0.430 217 L N -1.792 119.466 121.223 0.058 0.000 2.554 217 L HA 0.134 4.474 4.340 0.001 0.000 0.226 217 L C 1.567 178.493 176.870 0.094 0.000 1.137 217 L CA 0.949 55.828 54.840 0.065 0.000 0.863 217 L CB -0.288 41.797 42.059 0.043 0.000 0.985 217 L HN 0.147 nan 8.230 nan 0.000 0.451 218 L N -0.250 121.045 121.223 0.119 0.000 2.068 218 L HA -0.046 4.295 4.340 0.001 0.000 0.204 218 L C 2.641 179.666 176.870 0.259 0.000 1.076 218 L CA 1.200 56.149 54.840 0.181 0.000 0.753 218 L CB -0.279 41.900 42.059 0.200 0.000 0.910 218 L HN 0.344 nan 8.230 nan 0.000 0.439 219 E N -0.049 120.271 120.200 0.199 0.000 2.118 219 E HA -0.260 4.091 4.350 0.001 0.000 0.195 219 E C 1.942 178.702 176.600 0.267 0.000 0.992 219 E CA 1.312 57.843 56.400 0.217 0.000 0.804 219 E CB -0.106 29.677 29.700 0.139 0.000 0.741 219 E HN 0.549 nan 8.360 nan 0.000 0.458 220 E N 0.324 120.635 120.200 0.185 0.000 2.106 220 E HA -0.106 4.245 4.350 0.001 0.000 0.192 220 E C 2.234 178.928 176.600 0.156 0.000 0.984 220 E CA 0.864 57.356 56.400 0.153 0.000 0.806 220 E CB -0.163 29.595 29.700 0.097 0.000 0.750 220 E HN 0.333 nan 8.360 nan 0.000 0.458 221 G N 0.606 109.493 108.800 0.144 0.000 2.484 221 G HA2 -0.210 3.750 3.960 0.001 0.000 0.218 221 G HA3 -0.210 3.750 3.960 0.001 0.000 0.218 221 G C 1.054 175.994 174.900 0.066 0.000 1.130 221 G CA -0.079 45.067 45.100 0.076 0.000 0.784 221 G HN 0.243 nan 8.290 nan 0.000 0.543 222 W N 1.354 122.664 121.300 0.017 0.000 2.353 222 W HA -0.099 4.562 4.660 0.001 0.000 0.319 222 W C 2.078 178.639 176.519 0.071 0.000 1.207 222 W CA 1.812 59.152 57.345 -0.007 0.000 1.291 222 W CB -0.472 28.956 29.460 -0.054 0.000 1.159 222 W HN 0.367 nan 8.180 nan 0.000 0.478 223 D N -0.196 120.458 120.400 0.423 0.000 2.182 223 D HA -0.232 4.409 4.640 0.001 0.000 0.201 223 D C 2.092 178.492 176.300 0.166 0.000 0.986 223 D CA 1.762 55.961 54.000 0.331 0.000 0.847 223 D CB -0.159 40.804 40.800 0.272 0.000 0.942 223 D HN 0.271 nan 8.370 nan 0.000 0.467 224 Q N -0.570 119.293 119.800 0.105 0.000 2.083 224 Q HA -0.022 4.318 4.340 0.001 0.000 0.198 224 Q C 2.398 178.393 176.000 -0.007 0.000 0.969 224 Q CA 0.804 56.631 55.803 0.041 0.000 0.838 224 Q CB 0.007 28.759 28.738 0.024 0.000 0.900 224 Q HN 0.282 nan 8.270 nan 0.000 0.436 225 R N 0.683 121.143 120.500 -0.067 0.000 2.093 225 R HA 0.109 4.450 4.340 0.001 0.000 0.224 225 R C 0.702 176.935 176.300 -0.111 0.000 1.101 225 R CA 0.458 56.476 56.100 -0.137 0.000 0.979 225 R CB -0.149 29.985 30.300 -0.277 0.000 0.877 225 R HN 0.062 nan 8.270 nan 0.000 0.441 226 A N 2.643 125.426 122.820 -0.062 0.000 2.526 226 A HA 0.095 4.416 4.320 0.001 0.000 0.267 226 A C -1.720 175.891 177.584 0.045 0.000 1.095 226 A CA -0.928 51.123 52.037 0.025 0.000 0.775 226 A CB 0.131 19.251 19.000 0.200 0.000 1.036 226 A HN 0.024 nan 8.150 nan 0.000 0.510 227 P HA -0.179 nan 4.420 nan 0.000 0.218 227 P C 0.944 178.273 177.300 0.049 0.000 1.146 227 P CA 1.392 64.503 63.100 0.018 0.000 0.813 227 P CB -0.014 31.686 31.700 -0.001 0.000 0.778 228 I N -6.312 114.308 120.570 0.084 0.000 3.941 228 I HA 0.470 4.641 4.170 0.001 0.000 0.335 228 I C 0.690 176.885 176.117 0.130 0.000 1.402 228 I CA -0.306 61.052 61.300 0.096 0.000 1.112 228 I CB -0.468 37.593 38.000 0.103 0.000 1.043 228 I HN -0.075 nan 8.210 nan 0.000 0.395 229 G N 1.388 110.283 108.800 0.159 0.000 2.829 229 G HA2 -0.264 3.696 3.960 0.001 0.000 0.628 229 G HA3 -0.264 3.696 3.960 0.001 0.000 0.628 229 G C -1.294 173.822 174.900 0.360 0.000 1.412 229 G CA -0.142 45.081 45.100 0.204 0.000 0.864 229 G HN 0.544 nan 8.290 nan 0.000 0.544 230 W N 1.652 123.024 121.300 0.120 0.000 3.211 230 W HA 0.549 5.209 4.660 0.001 0.000 0.335 230 W C -1.257 175.305 176.519 0.073 0.000 1.113 230 W CA -0.846 56.579 57.345 0.133 0.000 1.235 230 W CB 2.045 31.669 29.460 0.274 0.000 1.365 230 W HN 0.699 nan 8.180 nan 0.000 0.476 231 N N 5.857 124.118 118.700 -0.732 0.000 2.558 231 N HA 0.147 4.888 4.740 0.001 0.000 0.242 231 N C 1.074 176.104 175.510 -0.800 0.000 0.979 231 N CA -0.344 52.376 53.050 -0.550 0.000 0.931 231 N CB 0.860 39.128 38.487 -0.364 0.000 1.122 231 N HN 0.544 nan 8.380 nan 0.000 0.508 232 M N 1.372 120.679 119.600 -0.488 0.000 2.446 232 M HA -0.026 4.455 4.480 0.001 0.000 0.263 232 M C 0.598 176.779 176.300 -0.199 0.000 1.066 232 M CA 1.395 56.543 55.300 -0.253 0.000 1.087 232 M CB -0.152 32.455 32.600 0.013 0.000 1.406 232 M HN 0.151 nan 8.290 nan 0.000 0.459 233 K N 0.379 120.655 120.400 -0.206 0.000 2.404 233 K HA 0.080 4.401 4.320 0.001 0.000 0.194 233 K C -0.310 176.170 176.600 -0.200 0.000 1.023 233 K CA 0.133 56.329 56.287 -0.152 0.000 1.094 233 K CB 0.179 32.616 32.500 -0.106 0.000 0.841 233 K HN 0.257 nan 8.250 nan 0.000 0.523 234 D N 0.122 120.346 120.400 -0.293 0.000 2.453 234 D HA 0.238 4.879 4.640 0.001 0.000 0.238 234 D C 0.014 176.101 176.300 -0.354 0.000 1.088 234 D CA -0.438 53.378 54.000 -0.308 0.000 0.854 234 D CB 1.468 42.103 40.800 -0.274 0.000 1.076 234 D HN 0.050 nan 8.370 nan 0.000 0.533 235 A N 2.814 125.411 122.820 -0.371 0.000 2.251 235 A HA 0.054 4.375 4.320 0.001 0.000 0.209 235 A C 1.855 179.333 177.584 -0.177 0.000 1.187 235 A CA 0.427 52.304 52.037 -0.267 0.000 0.823 235 A CB -0.193 18.650 19.000 -0.261 0.000 0.846 235 A HN 0.574 nan 8.150 nan 0.000 0.486 236 T N 1.551 115.988 114.554 -0.196 0.000 2.720 236 T HA -0.102 4.249 4.350 0.001 0.000 0.268 236 T C -0.293 174.398 174.700 -0.015 0.000 1.037 236 T CA 2.023 64.087 62.100 -0.061 0.000 1.144 236 T CB -1.015 67.824 68.868 -0.048 0.000 0.864 236 T HN 0.395 nan 8.240 nan 0.000 0.444 237 P HA 0.006 nan 4.420 nan 0.000 0.218 237 P C 1.512 178.868 177.300 0.093 0.000 1.149 237 P CA 0.523 63.640 63.100 0.028 0.000 0.817 237 P CB -0.115 31.589 31.700 0.007 0.000 0.785 238 V N -0.162 119.813 119.914 0.100 0.000 2.407 238 V HA -0.150 3.970 4.120 0.001 0.000 0.245 238 V C 2.412 178.569 176.094 0.104 0.000 1.041 238 V CA 1.967 64.351 62.300 0.140 0.000 1.040 238 V CB -1.597 30.324 31.823 0.164 0.000 0.671 238 V HN 0.078 nan 8.190 nan 0.000 0.455 239 A N -0.001 122.874 122.820 0.091 0.000 1.902 239 A HA -0.236 4.084 4.320 0.001 0.000 0.217 239 A C 2.279 179.909 177.584 0.077 0.000 1.181 239 A CA 1.926 54.020 52.037 0.095 0.000 0.623 239 A CB -0.407 18.664 19.000 0.117 0.000 0.818 239 A HN 0.535 nan 8.150 nan 0.000 0.443 240 K N -0.868 119.573 120.400 0.069 0.000 2.057 240 K HA -0.102 4.218 4.320 0.001 0.000 0.207 240 K C 2.093 178.733 176.600 0.068 0.000 1.049 240 K CA 1.752 58.076 56.287 0.060 0.000 0.931 240 K CB -0.474 32.056 32.500 0.051 0.000 0.714 240 K HN 0.483 nan 8.250 nan 0.000 0.440 241 T N 1.220 115.821 114.554 0.078 0.000 2.720 241 T HA -0.115 4.236 4.350 0.001 0.000 0.268 241 T C 2.044 176.787 174.700 0.072 0.000 1.037 241 T CA 1.220 63.368 62.100 0.079 0.000 1.144 241 T CB -0.221 68.701 68.868 0.090 0.000 0.864 241 T HN -0.047 nan 8.240 nan 0.000 0.444 242 V N 0.856 120.813 119.914 0.071 0.000 2.343 242 V HA -0.196 3.925 4.120 0.001 0.000 0.247 242 V C 2.804 178.937 176.094 0.066 0.000 1.051 242 V CA 1.321 63.660 62.300 0.066 0.000 1.036 242 V CB -0.763 31.102 31.823 0.070 0.000 0.654 242 V HN 0.604 nan 8.190 nan 0.000 0.451 243 C N 0.174 119.514 119.300 0.067 0.000 2.435 243 C HA -0.023 4.438 4.460 0.001 0.000 0.279 243 C C 3.058 178.099 174.990 0.086 0.000 1.321 243 C CA 0.569 59.628 59.018 0.068 0.000 1.752 243 C CB -1.336 26.440 27.740 0.060 0.000 1.959 243 C HN 0.631 nan 8.230 nan 0.000 0.500 244 A N 0.241 123.114 122.820 0.089 0.000 1.933 244 A HA -0.105 4.216 4.320 0.001 0.000 0.218 244 A C 2.092 179.746 177.584 0.118 0.000 1.175 244 A CA 1.395 53.500 52.037 0.113 0.000 0.628 244 A CB -0.545 18.513 19.000 0.096 0.000 0.814 244 A HN 0.613 nan 8.150 nan 0.000 0.444 245 L N -0.802 120.473 121.223 0.087 0.000 2.217 245 L HA -0.046 4.295 4.340 0.001 0.000 0.211 245 L C 2.192 179.101 176.870 0.065 0.000 1.107 245 L CA 0.542 55.425 54.840 0.072 0.000 0.783 245 L CB -0.231 41.861 42.059 0.055 0.000 0.919 245 L HN 0.369 nan 8.230 nan 0.000 0.442 246 L N -1.115 120.148 121.223 0.067 0.000 2.341 246 L HA -0.017 4.324 4.340 0.001 0.000 0.214 246 L C 1.833 178.737 176.870 0.056 0.000 1.115 246 L CA -0.016 54.856 54.840 0.054 0.000 0.820 246 L CB -0.332 41.757 42.059 0.050 0.000 0.944 246 L HN 0.299 nan 8.230 nan 0.000 0.452 247 S N -1.117 114.637 115.700 0.091 0.000 2.596 247 S HA 0.038 4.508 4.470 0.001 0.000 0.262 247 S C 0.626 175.240 174.600 0.023 0.000 1.218 247 S CA -0.422 57.845 58.200 0.110 0.000 0.998 247 S CB 0.522 63.884 63.200 0.270 0.000 1.060 247 S HN 0.124 nan 8.310 nan 0.000 0.552 248 D N -0.916 119.423 120.400 -0.103 0.000 2.363 248 D HA 0.138 4.779 4.640 0.001 0.000 0.214 248 D C -0.003 175.980 176.300 -0.528 0.000 1.093 248 D CA 0.221 54.029 54.000 -0.320 0.000 0.837 248 D CB -0.121 40.420 40.800 -0.431 0.000 0.948 248 D HN 0.645 nan 8.370 nan 0.000 0.507 249 W N 0.205 121.515 121.300 0.017 0.000 3.353 249 W HA 0.197 4.858 4.660 0.001 0.000 0.304 249 W C 0.362 176.893 176.519 0.020 0.000 1.273 249 W CA -0.216 57.140 57.345 0.018 0.000 1.773 249 W CB 0.585 30.056 29.460 0.019 0.000 1.095 249 W HN -0.169 nan 8.180 nan 0.000 0.676 250 L N 1.903 123.194 121.223 0.114 0.000 2.574 250 L HA 0.262 4.603 4.340 0.001 0.000 0.258 250 L C -1.492 175.394 176.870 0.027 0.000 1.520 250 L CA -1.728 53.165 54.840 0.087 0.000 0.775 250 L CB 0.619 42.736 42.059 0.097 0.000 1.028 250 L HN -0.237 nan 8.230 nan 0.000 0.516 251 P HA 0.033 nan 4.420 nan 0.000 0.231 251 P C 0.782 178.074 177.300 -0.013 0.000 1.168 251 P CA 0.560 63.639 63.100 -0.034 0.000 0.779 251 P CB 0.750 32.401 31.700 -0.081 0.000 0.844 252 A N -0.275 122.548 122.820 0.004 0.000 2.465 252 A HA 0.264 4.584 4.320 0.001 0.000 0.255 252 A C 0.832 178.424 177.584 0.014 0.000 1.274 252 A CA 0.188 52.230 52.037 0.007 0.000 0.920 252 A CB -0.473 18.533 19.000 0.010 0.000 1.033 252 A HN 0.264 nan 8.150 nan 0.000 0.516 253 T N -1.460 113.105 114.554 0.019 0.000 2.786 253 T HA 0.597 4.947 4.350 0.001 0.000 0.283 253 T C -0.625 174.084 174.700 0.016 0.000 0.992 253 T CA -0.073 62.039 62.100 0.020 0.000 0.954 253 T CB 1.461 70.347 68.868 0.030 0.000 0.934 253 T HN 0.145 nan 8.240 nan 0.000 0.440 254 T N 1.868 116.428 114.554 0.010 0.000 2.889 254 T HA 0.592 4.943 4.350 0.001 0.000 0.315 254 T C 0.902 175.601 174.700 -0.001 0.000 1.291 254 T CA 0.663 62.769 62.100 0.009 0.000 1.028 254 T CB 0.814 69.690 68.868 0.012 0.000 1.235 254 T HN 1.912 nan 8.240 nan 0.000 0.491 255 G N 2.492 111.293 108.800 0.001 0.000 2.166 255 G HA2 -0.166 3.795 3.960 0.001 0.000 0.260 255 G HA3 -0.166 3.795 3.960 0.001 0.000 0.260 255 G C -0.049 174.833 174.900 -0.030 0.000 0.986 255 G CA 0.636 45.727 45.100 -0.015 0.000 0.683 255 G HN 0.798 nan 8.290 nan 0.000 0.527 256 D N -0.667 119.717 120.400 -0.026 0.000 2.494 256 D HA 0.734 5.375 4.640 0.001 0.000 0.259 256 D C 0.430 176.681 176.300 -0.082 0.000 1.109 256 D CA -0.470 53.509 54.000 -0.035 0.000 1.040 256 D CB 1.191 41.986 40.800 -0.009 0.000 1.175 256 D HN 0.152 nan 8.370 nan 0.000 0.584 257 I N 1.625 122.128 120.570 -0.112 0.000 2.466 257 I HA 0.285 4.455 4.170 0.001 0.000 0.289 257 I C -0.771 175.156 176.117 -0.317 0.000 1.026 257 I CA -0.764 60.374 61.300 -0.270 0.000 1.078 257 I CB 1.890 39.652 38.000 -0.397 0.000 1.249 257 I HN 0.125 nan 8.210 nan 0.000 0.429 258 I N 6.432 126.819 120.570 -0.305 0.000 2.354 258 I HA 0.266 4.437 4.170 0.001 0.000 0.292 258 I C -0.725 175.216 176.117 -0.293 0.000 0.989 258 I CA -0.402 60.795 61.300 -0.171 0.000 1.188 258 I CB 0.857 38.838 38.000 -0.032 0.000 1.342 258 I HN 0.249 nan 8.210 nan 0.000 0.457 259 Y N 5.158 125.464 120.300 0.009 0.000 2.425 259 Y HA 0.565 5.116 4.550 0.001 0.000 0.347 259 Y C 0.617 176.557 175.900 0.067 0.000 0.976 259 Y CA -0.683 57.408 58.100 -0.015 0.000 1.190 259 Y CB 1.019 39.417 38.460 -0.104 0.000 1.136 259 Y HN 0.621 nan 8.280 nan 0.000 0.517 260 A N 3.071 125.981 122.820 0.151 0.000 3.056 260 A HA 0.333 4.654 4.320 0.001 0.000 0.328 260 A C -0.056 177.622 177.584 0.157 0.000 1.233 260 A CA -0.530 51.625 52.037 0.197 0.000 0.965 260 A CB -0.454 18.655 19.000 0.182 0.000 1.123 260 A HN 0.760 nan 8.150 nan 0.000 0.502 261 D N -0.312 120.165 120.400 0.129 0.000 2.582 261 D HA 0.234 4.874 4.640 0.001 0.000 0.246 261 D C 0.943 177.307 176.300 0.106 0.000 1.334 261 D CA 0.479 54.398 54.000 -0.136 0.000 0.805 261 D CB -0.325 40.590 40.800 0.192 0.000 1.087 261 D HN 0.993 nan 8.370 nan 0.000 0.499 262 G N 0.289 109.283 108.800 0.323 0.000 2.184 262 G HA2 -0.130 3.831 3.960 0.001 0.000 0.264 262 G HA3 -0.130 3.831 3.960 0.001 0.000 0.264 262 G C 1.233 176.250 174.900 0.195 0.000 0.975 262 G CA 0.553 45.871 45.100 0.362 0.000 0.642 262 G HN 1.446 nan 8.290 nan 0.000 0.536 263 G N -1.091 107.806 108.800 0.162 0.000 2.141 263 G HA2 0.125 4.086 3.960 0.001 0.000 0.242 263 G HA3 0.125 4.086 3.960 0.001 0.000 0.242 263 G C 1.581 176.441 174.900 -0.067 0.000 0.982 263 G CA 1.214 46.349 45.100 0.057 0.000 0.662 263 G HN 2.059 nan 8.290 nan 0.000 0.527 264 A N 0.434 123.197 122.820 -0.096 0.000 1.940 264 A HA 0.024 4.345 4.320 0.001 0.000 0.219 264 A C 1.791 179.144 177.584 -0.384 0.000 1.176 264 A CA 2.358 54.159 52.037 -0.394 0.000 0.631 264 A CB -0.730 17.640 19.000 -1.050 0.000 0.814 264 A HN 1.675 nan 8.150 nan 0.000 0.446 265 H N -1.321 117.532 119.070 -0.361 0.000 2.555 265 H HA 0.062 4.618 4.556 0.001 0.000 0.269 265 H C 1.461 176.616 175.328 -0.290 0.000 0.988 265 H CA 1.433 57.276 56.048 -0.343 0.000 1.178 265 H CB -0.475 29.085 29.762 -0.337 0.000 1.373 265 H HN 0.407 nan 8.280 nan 0.000 0.588 266 T N -2.393 111.763 114.554 -0.663 0.000 3.107 266 T HA 0.107 4.458 4.350 0.001 0.000 0.249 266 T C 0.346 174.862 174.700 -0.307 0.000 1.096 266 T CA -0.485 61.284 62.100 -0.551 0.000 1.012 266 T CB 0.113 68.697 68.868 -0.474 0.000 0.977 266 T HN 0.259 nan 8.240 nan 0.000 0.527 267 Q N 0.410 120.047 119.800 -0.272 0.000 2.347 267 Q HA 0.442 4.783 4.340 0.001 0.000 0.271 267 Q C 0.202 176.088 176.000 -0.190 0.000 1.064 267 Q CA -0.717 54.966 55.803 -0.200 0.000 0.800 267 Q CB 2.410 31.042 28.738 -0.177 0.000 1.304 267 Q HN 0.123 nan 8.270 nan 0.000 0.438 268 L N 2.893 124.029 121.223 -0.146 0.000 2.109 268 L HA 0.155 4.496 4.340 0.001 0.000 0.207 268 L C 0.474 177.268 176.870 -0.126 0.000 1.086 268 L CA 1.676 56.439 54.840 -0.129 0.000 0.760 268 L CB 0.156 42.156 42.059 -0.098 0.000 0.910 268 L HN 0.685 nan 8.230 nan 0.000 0.437 269 L N 0.000 121.154 121.223 -0.115 0.000 2.949 269 L HA 0.000 4.341 4.340 0.001 0.000 0.249 269 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 269 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502