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 2b36_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.722 174.700 0.037 0.000 1.109 2 T CA 0.000 62.119 62.100 0.032 0.000 1.349 2 T CB 0.000 68.891 68.868 0.038 0.000 0.612 3 G N -0.319 108.505 108.800 0.040 0.000 2.451 3 G HA2 0.564 4.517 3.960 -0.011 0.000 0.303 3 G HA3 0.564 4.517 3.960 -0.011 0.000 0.303 3 G C 0.854 175.797 174.900 0.071 0.000 1.166 3 G CA -0.888 44.238 45.100 0.043 0.000 0.884 3 G HN 0.907 nan 8.290 nan 0.000 0.514 4 L N 0.169 121.439 121.223 0.078 0.000 2.043 4 L HA -0.065 4.268 4.340 -0.011 0.000 0.212 4 L C 1.110 178.055 176.870 0.125 0.000 1.075 4 L CA 1.117 56.033 54.840 0.127 0.000 0.752 4 L CB 0.006 42.130 42.059 0.108 0.000 0.891 4 L HN 0.268 nan 8.230 nan 0.000 0.432 5 L N -0.158 121.112 121.223 0.079 0.000 3.094 5 L HA 0.258 4.591 4.340 -0.011 0.000 0.254 5 L C -0.186 176.709 176.870 0.042 0.000 1.298 5 L CA -0.276 54.600 54.840 0.060 0.000 1.050 5 L CB -0.800 41.287 42.059 0.048 0.000 1.420 5 L HN -0.003 nan 8.230 nan 0.000 0.548 6 D N 1.366 121.794 120.400 0.046 0.000 2.493 6 D HA 0.213 4.846 4.640 -0.011 0.000 0.240 6 D C 1.377 177.690 176.300 0.022 0.000 1.142 6 D CA 1.320 55.339 54.000 0.032 0.000 0.872 6 D CB 1.172 41.993 40.800 0.036 0.000 1.173 6 D HN 0.532 nan 8.370 nan 0.000 0.467 7 G N 2.740 111.549 108.800 0.016 0.000 2.179 7 G HA2 -0.322 3.631 3.960 -0.011 0.000 0.257 7 G HA3 -0.322 3.631 3.960 -0.011 0.000 0.257 7 G C 0.243 175.148 174.900 0.008 0.000 1.010 7 G CA 0.384 45.490 45.100 0.010 0.000 0.736 7 G HN 0.502 nan 8.290 nan 0.000 0.513 8 K N -0.154 120.252 120.400 0.010 0.000 2.182 8 K HA 0.525 4.839 4.320 -0.011 0.000 0.262 8 K C 0.373 176.977 176.600 0.007 0.000 0.957 8 K CA -0.787 55.505 56.287 0.009 0.000 0.842 8 K CB 1.258 33.766 32.500 0.013 0.000 1.099 8 K HN 0.187 nan 8.250 nan 0.000 0.438 9 R N 3.319 123.822 120.500 0.004 0.000 2.215 9 R HA 0.402 4.735 4.340 -0.011 0.000 0.336 9 R C -0.474 175.828 176.300 0.002 0.000 0.996 9 R CA -0.358 55.743 56.100 0.002 0.000 0.847 9 R CB 0.507 30.807 30.300 0.000 0.000 1.127 9 R HN 0.445 nan 8.270 nan 0.000 0.465 10 I N 4.411 124.984 120.570 0.004 0.000 2.389 10 I HA 0.237 4.400 4.170 -0.011 0.000 0.288 10 I C -0.204 175.916 176.117 0.006 0.000 0.999 10 I CA -0.955 60.349 61.300 0.007 0.000 1.129 10 I CB 1.945 39.953 38.000 0.013 0.000 1.288 10 I HN 0.397 nan 8.210 nan 0.000 0.444 11 L N 8.025 129.251 121.223 0.006 0.000 2.319 11 L HA 0.425 4.758 4.340 -0.011 0.000 0.280 11 L C -0.866 176.013 176.870 0.017 0.000 1.099 11 L CA -0.163 54.681 54.840 0.007 0.000 0.828 11 L CB 0.802 42.862 42.059 0.001 0.000 1.150 11 L HN 0.355 nan 8.230 nan 0.000 0.442 12 V N 5.055 124.980 119.914 0.017 0.000 2.376 12 V HA 0.417 4.530 4.120 -0.011 0.000 0.287 12 V C 0.101 176.211 176.094 0.026 0.000 1.015 12 V CA -0.340 61.975 62.300 0.026 0.000 0.834 12 V CB 1.417 33.253 31.823 0.022 0.000 1.001 12 V HN 0.931 nan 8.190 nan 0.000 0.428 13 S N 3.015 118.726 115.700 0.019 0.000 2.745 13 S HA 0.886 5.349 4.470 -0.011 0.000 0.292 13 S C 0.949 175.558 174.600 0.014 0.000 1.133 13 S CA 0.209 58.413 58.200 0.006 0.000 0.998 13 S CB 1.795 64.969 63.200 -0.042 0.000 1.087 13 S HN 2.061 nan 8.310 nan 0.000 0.551 14 G N -0.239 108.573 108.800 0.019 0.000 2.213 14 G HA2 -0.190 3.763 3.960 -0.011 0.000 0.226 14 G HA3 -0.190 3.763 3.960 -0.011 0.000 0.226 14 G C -0.002 174.949 174.900 0.085 0.000 0.992 14 G CA -0.112 45.010 45.100 0.037 0.000 0.632 14 G HN 0.802 nan 8.290 nan 0.000 0.511 15 I N 1.095 121.726 120.570 0.102 0.000 2.517 15 I HA 0.356 4.519 4.170 -0.011 0.000 0.285 15 I C 1.386 177.567 176.117 0.107 0.000 1.106 15 I CA 0.169 61.551 61.300 0.136 0.000 1.402 15 I CB 1.050 39.152 38.000 0.170 0.000 1.399 15 I HN 0.206 nan 8.210 nan 0.000 0.535 16 I N 4.560 125.184 120.570 0.090 0.000 4.399 16 I HA 0.081 4.244 4.170 -0.011 0.000 0.301 16 I C 0.767 176.894 176.117 0.017 0.000 1.198 16 I CA 0.728 62.064 61.300 0.060 0.000 1.315 16 I CB 0.802 38.846 38.000 0.075 0.000 1.452 16 I HN 0.673 nan 8.210 nan 0.000 0.457 17 T N -2.127 112.425 114.554 -0.004 0.000 2.742 17 T HA 0.284 4.628 4.350 -0.011 0.000 0.282 17 T C 0.443 175.006 174.700 -0.227 0.000 1.025 17 T CA 0.130 62.178 62.100 -0.088 0.000 1.020 17 T CB 0.978 69.808 68.868 -0.063 0.000 1.317 17 T HN 0.257 nan 8.240 nan 0.000 0.538 18 D N -0.145 120.018 120.400 -0.394 0.000 2.355 18 D HA 0.037 4.671 4.640 -0.011 0.000 0.218 18 D C 1.385 177.481 176.300 -0.341 0.000 1.004 18 D CA 0.217 53.717 54.000 -0.834 0.000 0.880 18 D CB -0.184 40.184 40.800 -0.721 0.000 0.911 18 D HN 0.350 nan 8.370 nan 0.000 0.528 19 S N -0.241 115.413 115.700 -0.076 0.000 2.524 19 S HA 0.058 4.521 4.470 -0.011 0.000 0.216 19 S C 0.705 175.395 174.600 0.150 0.000 0.987 19 S CA -0.390 57.867 58.200 0.094 0.000 0.909 19 S CB 0.162 63.373 63.200 0.019 0.000 0.781 19 S HN 0.167 nan 8.310 nan 0.000 0.521 20 S N 1.877 117.661 115.700 0.140 0.000 2.558 20 S HA 0.099 4.562 4.470 -0.011 0.000 0.291 20 S C 1.422 176.185 174.600 0.271 0.000 1.306 20 S CA -0.050 58.254 58.200 0.173 0.000 1.056 20 S CB 0.159 63.464 63.200 0.175 0.000 0.836 20 S HN 0.308 nan 8.310 nan 0.000 0.504 21 I N 1.947 122.617 120.570 0.167 0.000 2.286 21 I HA -0.222 3.941 4.170 -0.011 0.000 0.248 21 I C 2.443 178.686 176.117 0.211 0.000 1.115 21 I CA 1.356 62.747 61.300 0.152 0.000 1.392 21 I CB -0.587 37.469 38.000 0.094 0.000 1.065 21 I HN 0.774 nan 8.210 nan 0.000 0.418 22 A N 0.413 123.347 122.820 0.190 0.000 2.067 22 A HA -0.217 4.097 4.320 -0.011 0.000 0.219 22 A C 2.152 179.845 177.584 0.182 0.000 1.158 22 A CA 0.973 53.105 52.037 0.158 0.000 0.661 22 A CB -0.783 18.289 19.000 0.121 0.000 0.801 22 A HN 0.444 nan 8.150 nan 0.000 0.452 23 F N 0.415 120.435 119.950 0.116 0.000 2.146 23 F HA -0.164 4.355 4.527 -0.012 0.000 0.298 23 F C 2.131 177.929 175.800 -0.004 0.000 1.096 23 F CA 2.188 60.212 58.000 0.040 0.000 1.275 23 F CB -0.237 38.765 39.000 0.003 0.000 1.008 23 F HN 0.395 nan 8.300 nan 0.000 0.480 24 H N -0.601 118.527 119.070 0.097 0.000 2.502 24 H HA 0.105 4.655 4.556 -0.011 0.000 0.283 24 H C 2.214 177.521 175.328 -0.035 0.000 1.015 24 H CA 1.393 57.447 56.048 0.010 0.000 1.298 24 H CB -0.230 29.586 29.762 0.089 0.000 1.411 24 H HN 0.292 nan 8.280 nan 0.000 0.556 25 I N -0.071 120.563 120.570 0.106 0.000 2.353 25 I HA -0.157 4.006 4.170 -0.011 0.000 0.248 25 I C 2.416 178.528 176.117 -0.008 0.000 1.119 25 I CA 0.838 62.174 61.300 0.060 0.000 1.417 25 I CB -0.124 37.923 38.000 0.078 0.000 1.078 25 I HN 0.303 nan 8.210 nan 0.000 0.421 26 A N 0.870 123.648 122.820 -0.071 0.000 1.872 26 A HA -0.196 4.117 4.320 -0.011 0.000 0.214 26 A C 2.422 179.895 177.584 -0.186 0.000 1.187 26 A CA 1.387 53.348 52.037 -0.126 0.000 0.614 26 A CB -0.573 18.326 19.000 -0.168 0.000 0.826 26 A HN 0.304 nan 8.150 nan 0.000 0.442 27 R N -0.262 120.049 120.500 -0.315 0.000 2.083 27 R HA -0.127 4.206 4.340 -0.011 0.000 0.237 27 R C 1.862 178.081 176.300 -0.134 0.000 1.137 27 R CA 2.049 57.971 56.100 -0.297 0.000 0.951 27 R CB -0.447 29.605 30.300 -0.413 0.000 0.851 27 R HN 0.279 nan 8.270 nan 0.000 0.434 28 V N 0.979 120.848 119.914 -0.075 0.000 2.358 28 V HA -0.161 3.952 4.120 -0.011 0.000 0.246 28 V C 2.488 178.573 176.094 -0.015 0.000 1.047 28 V CA 1.743 64.031 62.300 -0.021 0.000 1.035 28 V CB -0.591 31.243 31.823 0.018 0.000 0.658 28 V HN 0.569 nan 8.190 nan 0.000 0.452 29 A N -0.854 121.954 122.820 -0.019 0.000 1.940 29 A HA -0.287 4.026 4.320 -0.011 0.000 0.219 29 A C 2.174 179.748 177.584 -0.015 0.000 1.176 29 A CA 1.938 53.971 52.037 -0.006 0.000 0.631 29 A CB -0.409 18.588 19.000 -0.006 0.000 0.814 29 A HN 0.627 nan 8.150 nan 0.000 0.446 30 Q N -0.937 118.839 119.800 -0.040 0.000 2.187 30 Q HA -0.105 4.229 4.340 -0.011 0.000 0.199 30 Q C 1.835 177.818 176.000 -0.029 0.000 0.957 30 Q CA 1.148 56.927 55.803 -0.039 0.000 0.857 30 Q CB -0.066 28.633 28.738 -0.064 0.000 0.929 30 Q HN 0.763 nan 8.270 nan 0.000 0.453 31 E N 0.382 120.563 120.200 -0.031 0.000 2.204 31 E HA -0.141 4.202 4.350 -0.011 0.000 0.194 31 E C 1.084 177.682 176.600 -0.004 0.000 0.989 31 E CA 0.607 56.996 56.400 -0.018 0.000 0.824 31 E CB 0.250 29.939 29.700 -0.019 0.000 0.756 31 E HN 0.191 nan 8.360 nan 0.000 0.477 32 Q N -0.404 119.398 119.800 0.003 0.000 2.212 32 Q HA 0.134 4.468 4.340 -0.011 0.000 0.213 32 Q C 0.433 176.445 176.000 0.019 0.000 0.874 32 Q CA 0.310 56.123 55.803 0.017 0.000 0.965 32 Q CB 0.796 29.552 28.738 0.030 0.000 1.074 32 Q HN 0.355 nan 8.270 nan 0.000 0.473 33 G N 0.849 109.654 108.800 0.008 0.000 2.246 33 G HA2 -0.246 3.708 3.960 -0.011 0.000 0.273 33 G HA3 -0.246 3.708 3.960 -0.011 0.000 0.273 33 G C 0.070 174.975 174.900 0.010 0.000 1.055 33 G CA 0.294 45.399 45.100 0.009 0.000 0.851 33 G HN 0.532 nan 8.290 nan 0.000 0.500 34 A N -0.295 122.528 122.820 0.005 0.000 2.292 34 A HA 0.750 5.063 4.320 -0.011 0.000 0.319 34 A C 0.445 178.027 177.584 -0.003 0.000 1.206 34 A CA -0.215 51.825 52.037 0.005 0.000 0.835 34 A CB 0.859 19.864 19.000 0.007 0.000 1.164 34 A HN 0.570 nan 8.150 nan 0.000 0.505 35 Q N 2.448 122.248 119.800 -0.001 0.000 2.293 35 Q HA 0.399 4.732 4.340 -0.011 0.000 0.263 35 Q C -1.047 174.950 176.000 -0.005 0.000 1.002 35 Q CA 0.093 55.893 55.803 -0.004 0.000 0.910 35 Q CB 0.347 29.084 28.738 -0.002 0.000 1.185 35 Q HN 0.724 nan 8.270 nan 0.000 0.401 36 L N 3.066 124.284 121.223 -0.010 0.000 2.358 36 L HA 0.633 4.966 4.340 -0.011 0.000 0.268 36 L C -0.547 176.320 176.870 -0.006 0.000 1.032 36 L CA -1.081 53.753 54.840 -0.009 0.000 0.805 36 L CB 1.854 43.901 42.059 -0.018 0.000 1.253 36 L HN 0.357 nan 8.230 nan 0.000 0.452 37 V N 2.772 122.684 119.914 -0.003 0.000 2.524 37 V HA 0.398 4.512 4.120 -0.011 0.000 0.297 37 V C -0.208 175.888 176.094 0.003 0.000 1.035 37 V CA -0.398 61.901 62.300 -0.001 0.000 0.867 37 V CB 1.925 33.747 31.823 -0.002 0.000 1.004 37 V HN 0.483 nan 8.190 nan 0.000 0.426 38 L N 4.040 125.267 121.223 0.007 0.000 2.344 38 L HA 0.862 5.195 4.340 -0.011 0.000 0.272 38 L C 0.449 177.331 176.870 0.020 0.000 1.035 38 L CA -0.376 54.474 54.840 0.016 0.000 0.807 38 L CB 2.106 44.178 42.059 0.022 0.000 1.237 38 L HN 0.770 nan 8.230 nan 0.000 0.442 39 T N -1.329 113.242 114.554 0.028 0.000 2.907 39 T HA 0.826 5.169 4.350 -0.011 0.000 0.292 39 T C -0.342 174.392 174.700 0.058 0.000 1.043 39 T CA -0.627 61.495 62.100 0.038 0.000 1.003 39 T CB 2.110 71.000 68.868 0.036 0.000 1.084 39 T HN 0.787 nan 8.240 nan 0.000 0.483 40 G N 0.345 109.190 108.800 0.076 0.000 2.642 40 G HA2 0.573 4.526 3.960 -0.011 0.000 0.293 40 G HA3 0.573 4.526 3.960 -0.011 0.000 0.293 40 G C -0.549 174.455 174.900 0.173 0.000 1.341 40 G CA -0.853 44.309 45.100 0.103 0.000 0.916 40 G HN 0.650 nan 8.290 nan 0.000 0.474 41 F N 0.242 120.196 119.950 0.006 0.000 2.298 41 F HA 0.276 4.797 4.527 -0.010 0.000 0.282 41 F C 1.374 177.171 175.800 -0.005 0.000 1.045 41 F CA 1.742 59.738 58.000 -0.006 0.000 1.280 41 F CB 0.388 39.362 39.000 -0.043 0.000 1.114 41 F HN 0.484 nan 8.300 nan 0.000 0.546 42 D N -0.790 119.243 120.400 -0.611 0.000 3.050 42 D HA 0.169 4.803 4.640 -0.011 0.000 0.281 42 D C 0.578 176.678 176.300 -0.332 0.000 1.246 42 D CA 0.222 53.758 54.000 -0.772 0.000 1.073 42 D CB 0.300 40.391 40.800 -1.182 0.000 1.382 42 D HN 0.074 nan 8.370 nan 0.000 0.433 43 R N 1.544 121.902 120.500 -0.236 0.000 4.496 43 R HA 0.280 4.613 4.340 -0.011 0.000 0.211 43 R C 1.123 177.379 176.300 -0.074 0.000 1.738 43 R CA -0.139 55.884 56.100 -0.128 0.000 1.528 43 R CB 0.015 30.258 30.300 -0.095 0.000 1.414 43 R HN 0.312 nan 8.270 nan 0.000 0.812 44 L N 0.289 121.471 121.223 -0.067 0.000 2.079 44 L HA -0.255 4.078 4.340 -0.011 0.000 0.210 44 L C 2.321 179.178 176.870 -0.022 0.000 1.081 44 L CA 1.722 56.544 54.840 -0.031 0.000 0.752 44 L CB -0.253 41.791 42.059 -0.026 0.000 0.896 44 L HN 0.428 nan 8.230 nan 0.000 0.433 45 R N -0.213 120.269 120.500 -0.030 0.000 2.073 45 R HA -0.172 4.161 4.340 -0.011 0.000 0.234 45 R C 2.305 178.593 176.300 -0.019 0.000 1.134 45 R CA 1.268 57.354 56.100 -0.023 0.000 0.952 45 R CB -0.495 29.789 30.300 -0.028 0.000 0.850 45 R HN 0.299 nan 8.270 nan 0.000 0.433 46 L N 1.639 122.847 121.223 -0.026 0.000 2.017 46 L HA -0.148 4.185 4.340 -0.011 0.000 0.208 46 L C 2.398 179.260 176.870 -0.012 0.000 1.073 46 L CA 1.492 56.318 54.840 -0.023 0.000 0.745 46 L CB -0.255 41.786 42.059 -0.031 0.000 0.894 46 L HN 0.258 nan 8.230 nan 0.000 0.432 47 I N -3.290 117.278 120.570 -0.004 0.000 2.756 47 I HA -0.198 3.965 4.170 -0.011 0.000 0.262 47 I C 2.224 178.357 176.117 0.028 0.000 1.225 47 I CA 0.835 62.146 61.300 0.018 0.000 1.472 47 I CB -0.486 37.534 38.000 0.034 0.000 1.094 47 I HN 0.368 nan 8.210 nan 0.000 0.454 48 Q N 1.555 121.364 119.800 0.014 0.000 2.084 48 Q HA -0.191 4.142 4.340 -0.011 0.000 0.202 48 Q C 2.349 178.360 176.000 0.020 0.000 0.978 48 Q CA 1.608 57.420 55.803 0.016 0.000 0.844 48 Q CB -0.360 28.381 28.738 0.005 0.000 0.898 48 Q HN 0.616 nan 8.270 nan 0.000 0.426 49 R N 0.138 120.643 120.500 0.008 0.000 2.081 49 R HA -0.121 4.212 4.340 -0.011 0.000 0.235 49 R C 2.131 178.439 176.300 0.012 0.000 1.131 49 R CA 0.965 57.067 56.100 0.004 0.000 0.960 49 R CB 0.020 30.314 30.300 -0.010 0.000 0.856 49 R HN 0.157 nan 8.270 nan 0.000 0.436 50 I N 0.848 121.425 120.570 0.012 0.000 2.162 50 I HA -0.202 3.962 4.170 -0.011 0.000 0.238 50 I C 2.538 178.744 176.117 0.149 0.000 1.076 50 I CA 1.886 63.192 61.300 0.011 0.000 1.353 50 I CB -1.749 36.225 38.000 -0.042 0.000 1.063 50 I HN 0.319 nan 8.210 nan 0.000 0.408 51 T N -1.192 113.455 114.554 0.155 0.000 2.849 51 T HA -0.198 4.145 4.350 -0.011 0.000 0.270 51 T C 1.436 176.204 174.700 0.113 0.000 1.066 51 T CA 1.497 63.698 62.100 0.168 0.000 1.130 51 T CB -0.509 68.416 68.868 0.095 0.000 0.864 51 T HN 0.154 nan 8.240 nan 0.000 0.481 52 D N 1.562 122.011 120.400 0.081 0.000 2.218 52 D HA -0.026 4.607 4.640 -0.011 0.000 0.204 52 D C 1.979 178.320 176.300 0.068 0.000 0.976 52 D CA 0.693 54.726 54.000 0.054 0.000 0.853 52 D CB -0.241 40.580 40.800 0.034 0.000 0.939 52 D HN 0.488 nan 8.370 nan 0.000 0.481 53 R N 0.078 120.649 120.500 0.118 0.000 2.404 53 R HA 0.163 4.496 4.340 -0.011 0.000 0.236 53 R C 0.270 176.680 176.300 0.182 0.000 1.044 53 R CA -0.023 56.164 56.100 0.145 0.000 1.133 53 R CB -0.006 30.384 30.300 0.150 0.000 1.142 53 R HN 0.194 nan 8.270 nan 0.000 0.512 54 L N 0.360 121.632 121.223 0.083 0.000 2.399 54 L HA 0.244 4.577 4.340 -0.011 0.000 0.265 54 L C -1.197 175.644 176.870 -0.049 0.000 1.089 54 L CA -2.183 52.619 54.840 -0.063 0.000 0.802 54 L CB 1.121 43.102 42.059 -0.130 0.000 1.180 54 L HN -0.187 nan 8.230 nan 0.000 0.454 55 P HA -0.138 nan 4.420 nan 0.000 0.217 55 P C -0.550 176.729 177.300 -0.035 0.000 1.148 55 P CA 0.979 64.048 63.100 -0.051 0.000 0.834 55 P CB 0.247 31.908 31.700 -0.065 0.000 0.783 56 A N -1.496 121.300 122.820 -0.041 0.000 2.572 56 A HA 0.513 4.826 4.320 -0.011 0.000 0.295 56 A C -0.968 176.603 177.584 -0.022 0.000 1.072 56 A CA -0.901 51.120 52.037 -0.026 0.000 0.691 56 A CB 1.117 20.102 19.000 -0.026 0.000 1.291 56 A HN -0.017 nan 8.150 nan 0.000 0.404 57 K N 0.762 121.155 120.400 -0.013 0.000 2.322 57 K HA 0.682 4.995 4.320 -0.011 0.000 0.283 57 K C -0.209 176.385 176.600 -0.009 0.000 1.042 57 K CA 0.220 56.502 56.287 -0.008 0.000 0.958 57 K CB 1.165 33.662 32.500 -0.004 0.000 0.984 57 K HN 1.207 nan 8.250 nan 0.000 0.473 58 A N 3.619 126.435 122.820 -0.007 0.000 2.520 58 A HA 0.493 4.806 4.320 -0.011 0.000 0.298 58 A C -2.783 174.800 177.584 -0.002 0.000 1.051 58 A CA -1.610 50.423 52.037 -0.007 0.000 0.690 58 A CB 1.057 20.050 19.000 -0.012 0.000 1.281 58 A HN 0.619 nan 8.150 nan 0.000 0.402 59 P HA 0.286 nan 4.420 nan 0.000 0.266 59 P C -0.865 176.435 177.300 0.001 0.000 1.195 59 P CA 0.034 63.133 63.100 -0.002 0.000 0.768 59 P CB 0.453 32.150 31.700 -0.004 0.000 0.838 60 L N 4.100 125.324 121.223 0.002 0.000 2.343 60 L HA 0.447 4.780 4.340 -0.011 0.000 0.278 60 L C -1.082 175.788 176.870 0.000 0.000 0.996 60 L CA -0.660 54.184 54.840 0.007 0.000 0.831 60 L CB 0.589 42.655 42.059 0.012 0.000 1.232 60 L HN 0.255 nan 8.230 nan 0.000 0.413 61 L N 3.381 124.606 121.223 0.002 0.000 2.322 61 L HA 0.524 4.857 4.340 -0.011 0.000 0.269 61 L C -0.113 176.760 176.870 0.006 0.000 1.012 61 L CA -0.765 54.070 54.840 -0.009 0.000 0.815 61 L CB 2.027 44.077 42.059 -0.015 0.000 1.295 61 L HN 0.576 nan 8.230 nan 0.000 0.438 62 E N 1.827 122.016 120.200 -0.018 0.000 2.259 62 E HA 0.422 4.765 4.350 -0.011 0.000 0.281 62 E C -1.497 175.159 176.600 0.094 0.000 1.027 62 E CA -0.598 55.818 56.400 0.028 0.000 0.838 62 E CB 1.362 31.044 29.700 -0.029 0.000 1.066 62 E HN 0.312 nan 8.360 nan 0.000 0.401 63 L N 5.201 126.576 121.223 0.253 0.000 2.555 63 L HA 0.320 4.653 4.340 -0.011 0.000 0.264 63 L C -1.789 175.255 176.870 0.290 0.000 0.972 63 L CA -0.485 54.545 54.840 0.317 0.000 0.876 63 L CB 1.745 43.884 42.059 0.134 0.000 1.216 63 L HN 0.393 nan 8.230 nan 0.000 0.415 64 D N 3.310 123.851 120.400 0.236 0.000 2.427 64 D HA 0.214 4.848 4.640 -0.011 0.000 0.226 64 D C 1.274 177.470 176.300 -0.174 0.000 1.076 64 D CA -0.093 53.876 54.000 -0.052 0.000 0.849 64 D CB 1.595 42.307 40.800 -0.146 0.000 1.052 64 D HN 0.406 nan 8.370 nan 0.000 0.515 65 V N 2.166 121.966 119.914 -0.190 0.000 2.688 65 V HA -0.249 3.864 4.120 -0.011 0.000 0.256 65 V C 1.597 177.592 176.094 -0.165 0.000 1.084 65 V CA 1.460 63.687 62.300 -0.123 0.000 1.103 65 V CB -0.718 31.046 31.823 -0.098 0.000 0.688 65 V HN 0.515 nan 8.190 nan 0.000 0.480 66 Q N 0.886 120.489 119.800 -0.328 0.000 2.187 66 Q HA 0.026 4.359 4.340 -0.011 0.000 0.199 66 Q C 1.131 177.064 176.000 -0.113 0.000 0.957 66 Q CA 0.658 56.264 55.803 -0.328 0.000 0.857 66 Q CB -0.083 28.405 28.738 -0.417 0.000 0.929 66 Q HN 0.830 nan 8.270 nan 0.000 0.453 67 N N 1.152 119.747 118.700 -0.176 0.000 2.438 67 N HA -0.086 4.647 4.740 -0.011 0.000 0.267 67 N C 0.574 176.074 175.510 -0.016 0.000 1.222 67 N CA -0.214 52.740 53.050 -0.160 0.000 0.930 67 N CB 0.673 38.857 38.487 -0.505 0.000 1.083 67 N HN -0.018 nan 8.380 nan 0.000 0.476 68 E N 2.612 122.832 120.200 0.033 0.000 2.152 68 E HA -0.151 4.192 4.350 -0.011 0.000 0.192 68 E C 0.968 177.621 176.600 0.088 0.000 0.983 68 E CA 1.265 57.708 56.400 0.070 0.000 0.818 68 E CB 0.206 29.942 29.700 0.060 0.000 0.758 68 E HN 0.671 nan 8.360 nan 0.000 0.467 69 E N -1.135 119.130 120.200 0.109 0.000 2.047 69 E HA -0.151 4.193 4.350 -0.011 0.000 0.191 69 E C 1.794 178.505 176.600 0.184 0.000 0.987 69 E CA 1.120 57.602 56.400 0.137 0.000 0.799 69 E CB -0.115 29.673 29.700 0.147 0.000 0.752 69 E HN 0.355 nan 8.360 nan 0.000 0.449 70 H N -0.445 118.640 119.070 0.026 0.000 2.352 70 H HA -0.126 4.423 4.556 -0.012 0.000 0.299 70 H C 1.666 177.007 175.328 0.021 0.000 1.097 70 H CA 1.060 57.123 56.048 0.024 0.000 1.311 70 H CB -0.176 29.604 29.762 0.030 0.000 1.377 70 H HN 0.080 nan 8.280 nan 0.000 0.504 71 L N 0.093 121.414 121.223 0.164 0.000 2.056 71 L HA -0.016 4.317 4.340 -0.011 0.000 0.207 71 L C 2.549 179.457 176.870 0.063 0.000 1.078 71 L CA 1.714 56.611 54.840 0.094 0.000 0.749 71 L CB -1.353 40.759 42.059 0.089 0.000 0.901 71 L HN 0.289 nan 8.230 nan 0.000 0.433 72 A N -0.942 121.917 122.820 0.066 0.000 1.972 72 A HA -0.161 4.152 4.320 -0.011 0.000 0.219 72 A C 2.366 179.968 177.584 0.031 0.000 1.169 72 A CA 1.867 53.931 52.037 0.045 0.000 0.635 72 A CB -0.580 18.448 19.000 0.047 0.000 0.810 72 A HN 0.539 nan 8.150 nan 0.000 0.446 73 S N -1.186 114.532 115.700 0.030 0.000 2.517 73 S HA 0.196 4.659 4.470 -0.011 0.000 0.214 73 S C 1.713 176.311 174.600 -0.002 0.000 0.991 73 S CA 0.359 58.564 58.200 0.007 0.000 0.906 73 S CB -0.360 62.835 63.200 -0.008 0.000 0.789 73 S HN 0.415 nan 8.310 nan 0.000 0.513 74 L N 1.337 122.565 121.223 0.008 0.000 2.013 74 L HA -0.167 4.166 4.340 -0.011 0.000 0.212 74 L C 2.936 179.803 176.870 -0.006 0.000 1.073 74 L CA 1.883 56.724 54.840 0.001 0.000 0.753 74 L CB -0.912 41.156 42.059 0.015 0.000 0.890 74 L HN 0.512 nan 8.230 nan 0.000 0.432 75 A N -0.257 122.560 122.820 -0.005 0.000 1.865 75 A HA -0.185 4.128 4.320 -0.011 0.000 0.217 75 A C 2.302 179.882 177.584 -0.007 0.000 1.191 75 A CA 1.816 53.847 52.037 -0.009 0.000 0.623 75 A CB -1.418 17.578 19.000 -0.008 0.000 0.826 75 A HN 0.528 nan 8.150 nan 0.000 0.444 76 G N -0.738 108.059 108.800 -0.005 0.000 2.440 76 G HA2 -0.251 3.702 3.960 -0.011 0.000 0.218 76 G HA3 -0.251 3.702 3.960 -0.011 0.000 0.218 76 G C 1.757 176.651 174.900 -0.009 0.000 1.154 76 G CA 0.958 46.054 45.100 -0.005 0.000 0.767 76 G HN 0.574 nan 8.290 nan 0.000 0.552 77 R N -0.351 120.141 120.500 -0.015 0.000 2.096 77 R HA -0.024 4.310 4.340 -0.011 0.000 0.235 77 R C 2.640 178.931 176.300 -0.015 0.000 1.127 77 R CA 1.151 57.240 56.100 -0.020 0.000 0.968 77 R CB -0.407 29.875 30.300 -0.031 0.000 0.861 77 R HN 0.335 nan 8.270 nan 0.000 0.440 78 V N 0.256 120.163 119.914 -0.012 0.000 2.379 78 V HA -0.196 3.917 4.120 -0.011 0.000 0.245 78 V C 2.125 178.214 176.094 -0.008 0.000 1.044 78 V CA 2.013 64.307 62.300 -0.010 0.000 1.036 78 V CB -0.501 31.316 31.823 -0.010 0.000 0.664 78 V HN 0.370 nan 8.190 nan 0.000 0.453 79 T N -0.302 114.248 114.554 -0.007 0.000 2.665 79 T HA -0.298 4.045 4.350 -0.011 0.000 0.268 79 T C 1.871 176.569 174.700 -0.004 0.000 1.035 79 T CA 2.069 64.167 62.100 -0.004 0.000 1.151 79 T CB -0.261 68.606 68.868 -0.002 0.000 0.862 79 T HN 0.628 nan 8.240 nan 0.000 0.438 80 E N 0.572 120.769 120.200 -0.006 0.000 2.110 80 E HA -0.118 4.225 4.350 -0.011 0.000 0.193 80 E C 2.284 178.880 176.600 -0.007 0.000 0.988 80 E CA 1.014 57.410 56.400 -0.007 0.000 0.804 80 E CB -0.155 29.539 29.700 -0.009 0.000 0.745 80 E HN 0.510 nan 8.360 nan 0.000 0.458 81 A N 0.968 123.784 122.820 -0.008 0.000 1.970 81 A HA -0.038 4.275 4.320 -0.011 0.000 0.216 81 A C 2.105 179.686 177.584 -0.005 0.000 1.170 81 A CA 1.034 53.067 52.037 -0.007 0.000 0.645 81 A CB -0.454 18.542 19.000 -0.008 0.000 0.816 81 A HN 0.474 nan 8.150 nan 0.000 0.447 82 I N -4.277 116.291 120.570 -0.004 0.000 3.427 82 I HA 0.471 4.634 4.170 -0.011 0.000 0.288 82 I C 0.924 177.040 176.117 -0.002 0.000 1.249 82 I CA 0.404 61.702 61.300 -0.003 0.000 1.421 82 I CB -0.263 37.735 38.000 -0.003 0.000 1.086 82 I HN 0.350 nan 8.210 nan 0.000 0.448 83 G N 2.250 111.048 108.800 -0.002 0.000 3.439 83 G HA2 0.141 4.094 3.960 -0.011 0.000 0.686 83 G HA3 0.141 4.094 3.960 -0.011 0.000 0.686 83 G C 0.045 174.945 174.900 -0.000 0.000 1.075 83 G CA -0.593 44.506 45.100 -0.001 0.000 0.926 83 G HN 0.853 nan 8.290 nan 0.000 0.485 84 A N 1.225 124.045 122.820 0.000 0.000 2.616 84 A HA 0.504 4.817 4.320 -0.011 0.000 0.242 84 A C 2.304 179.890 177.584 0.002 0.000 0.987 84 A CA 2.780 54.818 52.037 0.002 0.000 0.800 84 A CB -0.153 18.848 19.000 0.001 0.000 0.883 84 A HN 3.024 nan 8.150 nan 0.000 0.496 85 G N 2.104 110.907 108.800 0.004 0.000 2.241 85 G HA2 -0.237 3.716 3.960 -0.011 0.000 0.244 85 G HA3 -0.237 3.716 3.960 -0.011 0.000 0.244 85 G C 0.192 175.095 174.900 0.005 0.000 0.998 85 G CA 0.295 45.398 45.100 0.005 0.000 0.621 85 G HN 0.949 nan 8.290 nan 0.000 0.519 86 N N 0.832 119.534 118.700 0.004 0.000 2.487 86 N HA 0.622 5.355 4.740 -0.011 0.000 0.292 86 N C 0.013 175.525 175.510 0.004 0.000 1.108 86 N CA 0.054 53.106 53.050 0.003 0.000 0.956 86 N CB 1.437 39.925 38.487 0.001 0.000 1.176 86 N HN 0.433 nan 8.380 nan 0.000 0.484 87 K N 0.581 120.984 120.400 0.004 0.000 2.378 87 K HA 0.539 4.852 4.320 -0.011 0.000 0.244 87 K C -0.476 176.124 176.600 -0.001 0.000 1.039 87 K CA -0.762 55.527 56.287 0.003 0.000 0.863 87 K CB 1.791 34.297 32.500 0.010 0.000 1.326 87 K HN 0.235 nan 8.250 nan 0.000 0.460 88 L N 1.410 122.629 121.223 -0.006 0.000 2.375 88 L HA 0.174 4.508 4.340 -0.011 0.000 0.271 88 L C 0.527 177.393 176.870 -0.007 0.000 1.107 88 L CA -0.032 54.802 54.840 -0.009 0.000 0.806 88 L CB 0.731 42.779 42.059 -0.017 0.000 1.146 88 L HN 0.663 nan 8.230 nan 0.000 0.447 89 D N 1.414 121.812 120.400 -0.003 0.000 2.417 89 D HA 0.183 4.816 4.640 -0.011 0.000 0.207 89 D C 0.537 176.837 176.300 0.000 0.000 1.075 89 D CA 0.333 54.332 54.000 -0.001 0.000 0.851 89 D CB 1.460 42.261 40.800 0.001 0.000 0.976 89 D HN 0.659 nan 8.370 nan 0.000 0.505 90 G N 0.368 109.169 108.800 0.001 0.000 2.766 90 G HA2 0.463 4.416 3.960 -0.011 0.000 0.297 90 G HA3 0.463 4.416 3.960 -0.011 0.000 0.297 90 G C -1.467 173.437 174.900 0.007 0.000 1.431 90 G CA -0.316 44.789 45.100 0.009 0.000 1.042 90 G HN -0.070 nan 8.290 nan 0.000 0.542 91 V N 1.512 121.433 119.914 0.012 0.000 2.540 91 V HA 0.557 4.670 4.120 -0.011 0.000 0.302 91 V C -0.336 175.795 176.094 0.062 0.000 1.035 91 V CA -0.717 61.594 62.300 0.018 0.000 0.873 91 V CB 1.915 33.728 31.823 -0.018 0.000 0.992 91 V HN 0.627 nan 8.190 nan 0.000 0.428 92 V N 4.638 124.597 119.914 0.075 0.000 2.334 92 V HA 0.350 4.463 4.120 -0.011 0.000 0.281 92 V C -0.109 176.077 176.094 0.154 0.000 1.016 92 V CA -0.626 61.745 62.300 0.118 0.000 0.832 92 V CB 1.083 32.959 31.823 0.089 0.000 0.999 92 V HN 0.861 nan 8.190 nan 0.000 0.439 93 H N 3.857 123.014 119.070 0.146 0.000 2.652 93 H HA 0.388 4.939 4.556 -0.010 0.000 0.298 93 H C -0.132 175.282 175.328 0.142 0.000 1.076 93 H CA 0.098 56.249 56.048 0.172 0.000 1.360 93 H CB 1.667 31.638 29.762 0.350 0.000 1.421 93 H HN 0.600 nan 8.280 nan 0.000 0.464 94 S N 6.765 122.470 115.700 0.009 0.000 2.665 94 S HA 0.338 4.801 4.470 -0.011 0.000 0.235 94 S C -0.389 174.212 174.600 0.001 0.000 1.084 94 S CA -0.510 57.739 58.200 0.083 0.000 1.151 94 S CB -0.546 62.705 63.200 0.085 0.000 1.151 94 S HN 0.569 nan 8.310 nan 0.000 0.461 95 I N 1.593 122.101 120.570 -0.103 0.000 2.441 95 I HA 0.715 4.878 4.170 -0.011 0.000 0.295 95 I C 0.490 176.682 176.117 0.125 0.000 0.994 95 I CA -0.619 60.634 61.300 -0.079 0.000 1.144 95 I CB 2.046 39.856 38.000 -0.317 0.000 1.314 95 I HN 0.428 nan 8.210 nan 0.000 0.445 96 G N 5.141 114.005 108.800 0.107 0.000 2.742 96 G HA2 0.677 4.630 3.960 -0.011 0.000 0.296 96 G HA3 0.677 4.630 3.960 -0.011 0.000 0.296 96 G C -2.031 172.982 174.900 0.187 0.000 1.436 96 G CA -0.351 44.834 45.100 0.141 0.000 0.928 96 G HN 0.395 nan 8.290 nan 0.000 0.520 97 F N 1.216 121.157 119.950 -0.016 0.000 2.688 97 F HA 0.813 5.333 4.527 -0.011 0.000 0.308 97 F C -1.579 174.197 175.800 -0.040 0.000 1.117 97 F CA -1.115 56.863 58.000 -0.037 0.000 0.976 97 F CB 2.495 41.447 39.000 -0.079 0.000 1.291 97 F HN 0.694 nan 8.300 nan 0.000 0.439 98 M N 6.825 125.677 119.600 -1.247 0.000 2.319 98 M HA 0.452 4.925 4.480 -0.011 0.000 0.265 98 M C -2.995 172.714 176.300 -0.983 0.000 1.038 98 M CA -1.525 53.242 55.300 -0.887 0.000 0.946 98 M CB 1.530 33.899 32.600 -0.385 0.000 1.984 98 M HN 0.243 nan 8.290 nan 0.000 0.482 99 P HA 0.136 nan 4.420 nan 0.000 0.269 99 P C 0.136 177.301 177.300 -0.225 0.000 1.217 99 P CA -0.118 62.759 63.100 -0.371 0.000 0.783 99 P CB 0.572 32.193 31.700 -0.133 0.000 0.898 100 Q N 0.928 120.652 119.800 -0.127 0.000 2.152 100 Q HA -0.157 4.176 4.340 -0.011 0.000 0.206 100 Q C 1.870 177.841 176.000 -0.047 0.000 0.985 100 Q CA 2.430 58.190 55.803 -0.071 0.000 0.863 100 Q CB -1.604 27.116 28.738 -0.031 0.000 0.904 100 Q HN 0.673 nan 8.270 nan 0.000 0.422 101 T N -1.647 112.875 114.554 -0.054 0.000 2.721 101 T HA -0.157 4.186 4.350 -0.011 0.000 0.268 101 T C 1.723 176.407 174.700 -0.027 0.000 1.038 101 T CA 1.522 63.596 62.100 -0.044 0.000 1.145 101 T CB -0.530 68.294 68.868 -0.072 0.000 0.858 101 T HN 0.423 nan 8.240 nan 0.000 0.459 102 G N 0.053 108.824 108.800 -0.048 0.000 3.277 102 G HA2 0.548 4.501 3.960 -0.011 0.000 0.243 102 G HA3 0.548 4.501 3.960 -0.011 0.000 0.243 102 G C 0.034 175.035 174.900 0.169 0.000 1.107 102 G CA -0.410 44.736 45.100 0.077 0.000 0.771 102 G HN 0.577 nan 8.290 nan 0.000 0.544 103 M N -0.334 119.298 119.600 0.052 0.000 2.307 103 M HA 0.506 4.979 4.480 -0.011 0.000 0.279 103 M C -0.011 176.301 176.300 0.020 0.000 1.080 103 M CA 0.474 55.787 55.300 0.022 0.000 0.964 103 M CB 1.233 33.784 32.600 -0.083 0.000 1.825 103 M HN 0.543 nan 8.290 nan 0.000 0.489 104 G N 3.165 111.996 108.800 0.052 0.000 2.390 104 G HA2 -0.114 3.839 3.960 -0.011 0.000 0.202 104 G HA3 -0.114 3.839 3.960 -0.011 0.000 0.202 104 G C -0.425 174.507 174.900 0.053 0.000 1.210 104 G CA 0.064 45.190 45.100 0.045 0.000 1.271 104 G HN 0.831 nan 8.290 nan 0.000 0.543 105 I N 2.079 122.674 120.570 0.042 0.000 3.427 105 I HA 0.365 4.528 4.170 -0.011 0.000 0.288 105 I C 0.846 176.993 176.117 0.050 0.000 1.249 105 I CA -0.056 61.270 61.300 0.043 0.000 1.421 105 I CB -0.378 37.642 38.000 0.032 0.000 1.086 105 I HN 0.421 nan 8.210 nan 0.000 0.448 106 N N 2.012 120.744 118.700 0.053 0.000 2.458 106 N HA 0.080 4.813 4.740 -0.011 0.000 0.258 106 N C -2.453 173.111 175.510 0.090 0.000 1.219 106 N CA -1.269 51.819 53.050 0.062 0.000 0.902 106 N CB 0.316 38.835 38.487 0.052 0.000 1.076 106 N HN -0.010 nan 8.380 nan 0.000 0.455 107 P HA -0.050 nan 4.420 nan 0.000 0.262 107 P C 0.408 177.808 177.300 0.167 0.000 1.182 107 P CA 0.060 63.229 63.100 0.114 0.000 0.761 107 P CB 0.190 31.961 31.700 0.119 0.000 0.795 108 F N 3.699 123.644 119.950 -0.008 0.000 2.115 108 F HA -0.250 4.272 4.527 -0.009 0.000 0.300 108 F C 1.573 177.550 175.800 0.294 0.000 1.092 108 F CA 1.747 59.761 58.000 0.023 0.000 1.245 108 F CB -0.389 38.436 39.000 -0.291 0.000 0.995 108 F HN 0.202 nan 8.300 nan 0.000 0.481 109 F N 0.375 120.462 119.950 0.229 0.000 2.699 109 F HA -0.048 4.472 4.527 -0.012 0.000 0.298 109 F C 1.771 177.614 175.800 0.071 0.000 1.154 109 F CA 0.650 58.738 58.000 0.146 0.000 1.457 109 F CB -0.894 38.206 39.000 0.168 0.000 1.106 109 F HN 0.021 nan 8.300 nan 0.000 0.585 110 D N -0.120 120.417 120.400 0.227 0.000 2.342 110 D HA 0.181 4.814 4.640 -0.011 0.000 0.221 110 D C 0.759 177.078 176.300 0.032 0.000 1.101 110 D CA 0.174 54.243 54.000 0.116 0.000 0.837 110 D CB 0.063 40.923 40.800 0.100 0.000 0.938 110 D HN 0.038 nan 8.370 nan 0.000 0.508 111 A N 2.710 125.524 122.820 -0.011 0.000 2.302 111 A HA 0.411 4.724 4.320 -0.011 0.000 0.295 111 A C -2.096 175.342 177.584 -0.244 0.000 1.235 111 A CA -1.042 50.883 52.037 -0.187 0.000 0.876 111 A CB 0.278 19.030 19.000 -0.414 0.000 1.133 111 A HN -0.082 nan 8.150 nan 0.000 0.533 112 P HA 0.010 nan 4.420 nan 0.000 0.275 112 P C 0.202 177.382 177.300 -0.200 0.000 1.228 112 P CA -0.109 62.909 63.100 -0.137 0.000 0.786 112 P CB 0.594 32.242 31.700 -0.086 0.000 0.927 113 Y N 3.344 123.491 120.300 -0.254 0.000 2.207 113 Y HA -0.235 4.307 4.550 -0.013 0.000 0.287 113 Y C 2.510 178.283 175.900 -0.212 0.000 1.156 113 Y CA 2.316 60.248 58.100 -0.280 0.000 1.182 113 Y CB -1.032 37.311 38.460 -0.196 0.000 0.979 113 Y HN 0.489 nan 8.280 nan 0.000 0.521 114 A N -0.215 122.476 122.820 -0.215 0.000 2.024 114 A HA -0.210 4.103 4.320 -0.011 0.000 0.220 114 A C 1.895 179.325 177.584 -0.257 0.000 1.164 114 A CA 2.103 54.005 52.037 -0.225 0.000 0.643 114 A CB -0.652 18.292 19.000 -0.093 0.000 0.806 114 A HN 0.529 nan 8.150 nan 0.000 0.451 115 D N -0.624 119.620 120.400 -0.259 0.000 2.149 115 D HA -0.032 4.601 4.640 -0.011 0.000 0.206 115 D C 2.109 178.227 176.300 -0.303 0.000 0.967 115 D CA 1.259 55.130 54.000 -0.214 0.000 0.848 115 D CB -0.404 40.281 40.800 -0.192 0.000 0.998 115 D HN 0.208 nan 8.370 nan 0.000 0.474 116 V N 0.790 120.402 119.914 -0.504 0.000 2.343 116 V HA -0.207 3.906 4.120 -0.011 0.000 0.247 116 V C 2.565 178.377 176.094 -0.469 0.000 1.051 116 V CA 1.829 63.797 62.300 -0.554 0.000 1.036 116 V CB -0.562 30.733 31.823 -0.880 0.000 0.654 116 V HN 0.179 nan 8.190 nan 0.000 0.451 117 S N -0.415 114.824 115.700 -0.769 0.000 2.368 117 S HA -0.274 4.189 4.470 -0.011 0.000 0.225 117 S C 2.155 176.614 174.600 -0.236 0.000 1.030 117 S CA 2.110 59.922 58.200 -0.646 0.000 0.999 117 S CB -0.283 62.404 63.200 -0.854 0.000 0.844 117 S HN 0.616 nan 8.310 nan 0.000 0.459 118 K N 0.031 120.331 120.400 -0.166 0.000 2.097 118 K HA -0.060 4.253 4.320 -0.011 0.000 0.206 118 K C 2.061 178.726 176.600 0.108 0.000 1.049 118 K CA 1.458 57.747 56.287 0.003 0.000 0.933 118 K CB -0.757 31.762 32.500 0.031 0.000 0.717 118 K HN 0.453 nan 8.250 nan 0.000 0.442 119 G N 0.696 109.549 108.800 0.087 0.000 2.421 119 G HA2 -0.130 3.823 3.960 -0.011 0.000 0.217 119 G HA3 -0.130 3.823 3.960 -0.011 0.000 0.217 119 G C 1.434 176.399 174.900 0.109 0.000 1.143 119 G CA 0.391 45.569 45.100 0.129 0.000 0.784 119 G HN 0.237 nan 8.290 nan 0.000 0.541 120 I N -0.515 120.100 120.570 0.074 0.000 2.406 120 I HA -0.078 4.085 4.170 -0.011 0.000 0.249 120 I C 2.389 178.620 176.117 0.191 0.000 1.122 120 I CA 0.924 62.294 61.300 0.117 0.000 1.431 120 I CB -0.298 37.756 38.000 0.089 0.000 1.087 120 I HN 0.300 nan 8.210 nan 0.000 0.424 121 H N 1.096 120.184 119.070 0.031 0.000 2.319 121 H HA -0.188 4.360 4.556 -0.012 0.000 0.299 121 H C 2.375 177.776 175.328 0.122 0.000 1.092 121 H CA 1.851 57.923 56.048 0.041 0.000 1.302 121 H CB 0.212 29.936 29.762 -0.064 0.000 1.373 121 H HN 0.224 nan 8.280 nan 0.000 0.497 122 I N -0.220 120.435 120.570 0.142 0.000 2.333 122 I HA -0.171 3.992 4.170 -0.011 0.000 0.246 122 I C 2.278 178.498 176.117 0.172 0.000 1.106 122 I CA 0.914 62.242 61.300 0.047 0.000 1.411 122 I CB 0.040 38.016 38.000 -0.041 0.000 1.082 122 I HN 0.212 nan 8.210 nan 0.000 0.420 123 S N 0.229 116.041 115.700 0.187 0.000 2.470 123 S HA 0.158 4.621 4.470 -0.011 0.000 0.225 123 S C 1.652 176.354 174.600 0.169 0.000 1.006 123 S CA 0.870 59.185 58.200 0.192 0.000 0.934 123 S CB 0.289 63.571 63.200 0.137 0.000 0.778 123 S HN 0.506 nan 8.310 nan 0.000 0.517 124 A N -0.036 122.893 122.820 0.181 0.000 2.008 124 A HA 0.347 4.660 4.320 -0.011 0.000 0.201 124 A C 1.643 179.345 177.584 0.198 0.000 1.794 124 A CA -0.019 52.103 52.037 0.143 0.000 0.952 124 A CB -0.971 18.116 19.000 0.145 0.000 1.147 124 A HN 0.362 nan 8.150 nan 0.000 0.589 125 Y N 2.464 122.842 120.300 0.130 0.000 2.274 125 Y HA -0.194 4.349 4.550 -0.013 0.000 0.290 125 Y C 2.700 178.702 175.900 0.169 0.000 1.145 125 Y CA 2.047 60.224 58.100 0.128 0.000 1.203 125 Y CB -0.074 38.442 38.460 0.093 0.000 0.984 125 Y HN 0.406 nan 8.280 nan 0.000 0.533 126 S N -1.047 114.866 115.700 0.355 0.000 2.419 126 S HA -0.297 4.166 4.470 -0.011 0.000 0.233 126 S C 1.907 176.625 174.600 0.196 0.000 1.016 126 S CA 1.196 59.565 58.200 0.281 0.000 0.974 126 S CB -1.286 62.108 63.200 0.323 0.000 0.786 126 S HN 0.654 nan 8.310 nan 0.000 0.492 127 Y N 2.620 122.882 120.300 -0.063 0.000 2.181 127 Y HA 0.012 4.558 4.550 -0.007 0.000 0.288 127 Y C 2.650 178.465 175.900 -0.140 0.000 1.146 127 Y CA 0.928 58.875 58.100 -0.255 0.000 1.164 127 Y CB -0.973 37.214 38.460 -0.456 0.000 0.982 127 Y HN 0.343 nan 8.280 nan 0.000 0.515 128 A N -0.484 122.253 122.820 -0.138 0.000 1.877 128 A HA -0.192 4.121 4.320 -0.011 0.000 0.216 128 A C 2.453 179.870 177.584 -0.277 0.000 1.186 128 A CA 2.247 54.136 52.037 -0.247 0.000 0.620 128 A CB -1.349 17.468 19.000 -0.305 0.000 0.822 128 A HN 0.568 nan 8.150 nan 0.000 0.443 129 S N -1.045 114.472 115.700 -0.306 0.000 2.428 129 S HA -0.105 4.358 4.470 -0.011 0.000 0.230 129 S C 2.011 176.558 174.600 -0.089 0.000 1.014 129 S CA 1.499 59.592 58.200 -0.179 0.000 0.957 129 S CB -0.457 62.691 63.200 -0.088 0.000 0.784 129 S HN 0.505 nan 8.310 nan 0.000 0.499 130 M N 1.442 120.996 119.600 -0.076 0.000 2.156 130 M HA 0.146 4.620 4.480 -0.011 0.000 0.264 130 M C 2.314 178.532 176.300 -0.138 0.000 1.067 130 M CA 1.411 56.677 55.300 -0.056 0.000 1.131 130 M CB -0.400 32.217 32.600 0.028 0.000 1.368 130 M HN 0.486 nan 8.290 nan 0.000 0.416 131 A N 0.087 122.761 122.820 -0.243 0.000 1.969 131 A HA -0.186 4.128 4.320 -0.011 0.000 0.218 131 A C 2.112 179.571 177.584 -0.209 0.000 1.169 131 A CA 1.743 53.617 52.037 -0.271 0.000 0.635 131 A CB -0.686 18.100 19.000 -0.356 0.000 0.810 131 A HN 0.564 nan 8.150 nan 0.000 0.445 132 K N -0.233 120.069 120.400 -0.163 0.000 2.148 132 K HA -0.015 4.298 4.320 -0.011 0.000 0.204 132 K C 1.987 178.533 176.600 -0.091 0.000 1.050 132 K CA 1.074 57.292 56.287 -0.115 0.000 0.942 132 K CB -0.236 32.213 32.500 -0.085 0.000 0.724 132 K HN 0.369 nan 8.250 nan 0.000 0.446 133 A N 0.829 123.600 122.820 -0.081 0.000 1.898 133 A HA 0.032 4.346 4.320 -0.011 0.000 0.214 133 A C 1.917 179.458 177.584 -0.071 0.000 1.183 133 A CA 0.753 52.759 52.037 -0.052 0.000 0.622 133 A CB -0.150 18.833 19.000 -0.027 0.000 0.824 133 A HN 0.280 nan 8.150 nan 0.000 0.444 134 L N -1.072 120.087 121.223 -0.106 0.000 2.463 134 L HA 0.088 4.421 4.340 -0.011 0.000 0.219 134 L C 2.118 178.884 176.870 -0.173 0.000 1.088 134 L CA -0.171 54.603 54.840 -0.109 0.000 0.849 134 L CB -0.259 41.744 42.059 -0.094 0.000 1.012 134 L HN 0.208 nan 8.230 nan 0.000 0.468 135 L N 1.344 122.402 121.223 -0.275 0.000 2.021 135 L HA -0.148 4.185 4.340 -0.011 0.000 0.215 135 L C -0.179 176.388 176.870 -0.505 0.000 1.074 135 L CA 2.402 56.927 54.840 -0.525 0.000 0.760 135 L CB -1.854 39.752 42.059 -0.755 0.000 0.889 135 L HN 0.097 nan 8.230 nan 0.000 0.433 136 P HA -0.142 nan 4.420 nan 0.000 0.216 136 P C 1.283 178.601 177.300 0.029 0.000 1.150 136 P CA 1.499 64.606 63.100 0.012 0.000 0.843 136 P CB -0.138 31.582 31.700 0.035 0.000 0.787 137 I N -6.227 114.327 120.570 -0.026 0.000 3.850 137 I HA 0.331 4.494 4.170 -0.011 0.000 0.333 137 I C 0.190 176.297 176.117 -0.016 0.000 1.511 137 I CA -0.117 61.179 61.300 -0.006 0.000 1.199 137 I CB -0.587 37.407 38.000 -0.010 0.000 1.217 137 I HN -0.209 nan 8.210 nan 0.000 0.423 138 M N 1.366 120.951 119.600 -0.025 0.000 2.436 138 M HA 0.393 4.866 4.480 -0.011 0.000 0.331 138 M C -0.511 175.807 176.300 0.029 0.000 1.135 138 M CA -0.303 54.984 55.300 -0.021 0.000 0.987 138 M CB 1.984 34.539 32.600 -0.075 0.000 1.687 138 M HN 0.213 nan 8.290 nan 0.000 0.445 139 N N 2.371 121.083 118.700 0.021 0.000 2.530 139 N HA 0.322 5.055 4.740 -0.011 0.000 0.277 139 N C -2.578 172.953 175.510 0.036 0.000 1.168 139 N CA -1.202 51.866 53.050 0.030 0.000 0.979 139 N CB 0.553 39.048 38.487 0.013 0.000 1.141 139 N HN 0.282 nan 8.380 nan 0.000 0.459 140 P HA 0.029 nan 4.420 nan 0.000 0.265 140 P C 0.686 177.993 177.300 0.012 0.000 1.193 140 P CA 0.743 63.864 63.100 0.034 0.000 0.765 140 P CB 0.506 32.220 31.700 0.023 0.000 0.823 141 G N 1.558 110.363 108.800 0.008 0.000 2.176 141 G HA2 -0.168 3.785 3.960 -0.011 0.000 0.253 141 G HA3 -0.168 3.785 3.960 -0.011 0.000 0.253 141 G C 0.655 175.550 174.900 -0.008 0.000 0.979 141 G CA -0.174 44.920 45.100 -0.010 0.000 0.641 141 G HN 0.893 nan 8.290 nan 0.000 0.530 142 G N -0.453 108.349 108.800 0.003 0.000 2.667 142 G HA2 0.535 4.488 3.960 -0.011 0.000 0.250 142 G HA3 0.535 4.488 3.960 -0.011 0.000 0.250 142 G C 0.097 174.999 174.900 0.004 0.000 1.212 142 G CA 0.953 46.053 45.100 0.001 0.000 0.874 142 G HN 1.338 nan 8.290 nan 0.000 0.561 143 S N -0.794 114.910 115.700 0.007 0.000 2.614 143 S HA 0.583 5.046 4.470 -0.011 0.000 0.288 143 S C -0.680 173.935 174.600 0.025 0.000 1.137 143 S CA -0.755 57.457 58.200 0.021 0.000 0.992 143 S CB 0.740 63.959 63.200 0.030 0.000 1.026 143 S HN 0.431 nan 8.310 nan 0.000 0.486 144 I N 4.558 125.149 120.570 0.034 0.000 2.355 144 I HA 0.554 4.717 4.170 -0.011 0.000 0.288 144 I C -0.510 175.691 176.117 0.140 0.000 0.999 144 I CA -0.869 60.461 61.300 0.049 0.000 1.163 144 I CB 1.791 39.772 38.000 -0.032 0.000 1.316 144 I HN 0.412 nan 8.210 nan 0.000 0.454 145 V N 5.952 125.968 119.914 0.171 0.000 2.588 145 V HA 0.907 5.020 4.120 -0.011 0.000 0.304 145 V C -0.140 176.110 176.094 0.260 0.000 1.042 145 V CA -0.006 62.409 62.300 0.191 0.000 0.877 145 V CB 1.675 33.565 31.823 0.111 0.000 0.996 145 V HN 0.775 nan 8.190 nan 0.000 0.425 146 G N 5.808 114.728 108.800 0.199 0.000 2.597 146 G HA2 0.646 4.599 3.960 -0.011 0.000 0.317 146 G HA3 0.646 4.599 3.960 -0.011 0.000 0.317 146 G C -0.792 174.132 174.900 0.040 0.000 1.230 146 G CA -1.026 44.154 45.100 0.133 0.000 0.996 146 G HN 0.619 nan 8.290 nan 0.000 0.490 147 M N 0.869 120.521 119.600 0.086 0.000 2.363 147 M HA 0.459 4.932 4.480 -0.011 0.000 0.343 147 M C -0.958 175.366 176.300 0.039 0.000 1.165 147 M CA -0.811 54.530 55.300 0.069 0.000 1.046 147 M CB 1.423 34.092 32.600 0.114 0.000 1.648 147 M HN 0.646 nan 8.290 nan 0.000 0.452 148 D N 1.158 121.577 120.400 0.031 0.000 2.570 148 D HA 0.595 5.228 4.640 -0.011 0.000 0.244 148 D C -2.057 174.331 176.300 0.147 0.000 1.178 148 D CA -0.324 53.702 54.000 0.044 0.000 0.881 148 D CB 1.955 42.709 40.800 -0.077 0.000 1.453 148 D HN 0.452 nan 8.370 nan 0.000 0.447 149 F N 1.443 121.385 119.950 -0.014 0.000 2.579 149 F HA 0.233 4.763 4.527 0.005 0.000 0.325 149 F C -0.537 175.259 175.800 -0.005 0.000 1.162 149 F CA -1.011 56.964 58.000 -0.043 0.000 0.946 149 F CB 1.414 40.352 39.000 -0.104 0.000 1.211 149 F HN 0.174 nan 8.300 nan 0.000 0.447 150 D N 8.185 128.362 120.400 -0.371 0.000 2.660 150 D HA -0.020 4.613 4.640 -0.011 0.000 0.253 150 D C -1.796 174.371 176.300 -0.222 0.000 1.256 150 D CA -0.753 53.108 54.000 -0.233 0.000 0.914 150 D CB 1.039 41.728 40.800 -0.186 0.000 1.137 150 D HN 0.275 nan 8.370 nan 0.000 0.542 151 P HA 0.102 nan 4.420 nan 0.000 0.274 151 P C 0.882 178.179 177.300 -0.005 0.000 1.352 151 P CA -0.199 62.913 63.100 0.019 0.000 0.947 151 P CB 0.416 32.174 31.700 0.097 0.000 1.437 152 S N 0.554 116.237 115.700 -0.030 0.000 2.389 152 S HA -0.160 4.303 4.470 -0.011 0.000 0.231 152 S C 1.063 175.637 174.600 -0.042 0.000 1.052 152 S CA 1.296 59.477 58.200 -0.031 0.000 1.053 152 S CB -0.397 62.776 63.200 -0.044 0.000 0.886 152 S HN 0.369 nan 8.310 nan 0.000 0.456 153 R N -0.114 120.351 120.500 -0.058 0.000 2.740 153 R HA 0.703 5.037 4.340 -0.011 0.000 0.282 153 R C -0.313 175.955 176.300 -0.053 0.000 0.969 153 R CA -0.513 55.549 56.100 -0.063 0.000 0.918 153 R CB 1.508 31.760 30.300 -0.079 0.000 1.175 153 R HN 0.209 nan 8.270 nan 0.000 0.464 154 A N 2.903 125.683 122.820 -0.068 0.000 2.310 154 A HA 0.615 4.929 4.320 -0.011 0.000 0.260 154 A C 0.193 177.757 177.584 -0.034 0.000 1.112 154 A CA -0.119 51.875 52.037 -0.072 0.000 0.804 154 A CB 0.335 19.245 19.000 -0.151 0.000 1.081 154 A HN 0.837 nan 8.150 nan 0.000 0.499 155 M N -1.762 117.833 119.600 -0.009 0.000 2.895 155 M HA 0.537 5.010 4.480 -0.011 0.000 0.271 155 M C -3.076 173.250 176.300 0.044 0.000 1.174 155 M CA -1.617 53.703 55.300 0.033 0.000 0.816 155 M CB 1.389 34.046 32.600 0.096 0.000 1.647 155 M HN 0.405 nan 8.290 nan 0.000 0.506 156 P HA 0.440 nan 4.420 nan 0.000 0.274 156 P C 0.445 177.809 177.300 0.107 0.000 1.237 156 P CA 0.885 64.017 63.100 0.053 0.000 0.793 156 P CB 1.211 32.937 31.700 0.044 0.000 0.977 157 A N 0.726 123.604 122.820 0.097 0.000 1.691 157 A HA -0.370 3.943 4.320 -0.011 0.000 0.227 157 A C 1.764 179.452 177.584 0.173 0.000 0.423 157 A CA 1.859 53.968 52.037 0.120 0.000 1.102 157 A CB -3.015 16.052 19.000 0.111 0.000 1.455 157 A HN 0.563 nan 8.150 nan 0.000 0.714 158 Y N 1.559 121.897 120.300 0.062 0.000 2.224 158 Y HA -0.124 4.418 4.550 -0.014 0.000 0.289 158 Y C 1.670 177.628 175.900 0.097 0.000 1.146 158 Y CA 1.999 60.147 58.100 0.080 0.000 1.182 158 Y CB -0.180 38.367 38.460 0.145 0.000 0.983 158 Y HN 0.728 nan 8.280 nan 0.000 0.524 159 N N -1.319 117.459 118.700 0.131 0.000 1.238 159 N HA -0.397 4.336 4.740 -0.011 0.000 0.139 159 N C 0.949 176.474 175.510 0.026 0.000 0.512 159 N CA 2.295 55.403 53.050 0.097 0.000 1.011 159 N CB -1.780 36.852 38.487 0.240 0.000 1.386 159 N HN 0.517 nan 8.380 nan 0.000 0.471 160 W N 0.338 121.708 121.300 0.115 0.000 2.595 160 W HA 0.144 4.800 4.660 -0.006 0.000 0.257 160 W C 2.530 178.991 176.519 -0.097 0.000 1.267 160 W CA 0.422 57.789 57.345 0.037 0.000 1.300 160 W CB -0.246 29.168 29.460 -0.076 0.000 1.120 160 W HN 0.348 nan 8.180 nan 0.000 0.618 161 M N 0.226 119.749 119.600 -0.129 0.000 2.132 161 M HA -0.142 4.331 4.480 -0.011 0.000 0.263 161 M C 1.991 178.120 176.300 -0.284 0.000 1.065 161 M CA 1.988 57.041 55.300 -0.411 0.000 1.122 161 M CB -1.132 30.857 32.600 -1.018 0.000 1.365 161 M HN -0.190 nan 8.290 nan 0.000 0.411 162 T N -0.691 113.752 114.554 -0.186 0.000 2.759 162 T HA -0.112 4.232 4.350 -0.011 0.000 0.269 162 T C 1.855 176.642 174.700 0.146 0.000 1.042 162 T CA 1.676 63.922 62.100 0.243 0.000 1.140 162 T CB -0.660 68.383 68.868 0.290 0.000 0.864 162 T HN 0.248 nan 8.240 nan 0.000 0.455 163 V N 1.433 121.407 119.914 0.101 0.000 2.667 163 V HA -0.045 4.068 4.120 -0.011 0.000 0.252 163 V C 2.850 179.052 176.094 0.180 0.000 1.065 163 V CA 1.311 63.697 62.300 0.144 0.000 1.083 163 V CB -1.091 30.847 31.823 0.192 0.000 0.692 163 V HN 0.543 nan 8.190 nan 0.000 0.468 164 A N -0.419 122.500 122.820 0.165 0.000 1.929 164 A HA -0.121 4.192 4.320 -0.011 0.000 0.216 164 A C 2.276 179.934 177.584 0.122 0.000 1.176 164 A CA 1.208 53.328 52.037 0.139 0.000 0.628 164 A CB -0.263 18.798 19.000 0.102 0.000 0.816 164 A HN 0.382 nan 8.150 nan 0.000 0.444 165 K N 0.249 120.732 120.400 0.139 0.000 2.167 165 K HA 0.031 4.344 4.320 -0.011 0.000 0.203 165 K C 2.091 178.749 176.600 0.097 0.000 1.052 165 K CA 1.163 57.533 56.287 0.139 0.000 0.956 165 K CB -0.368 32.280 32.500 0.248 0.000 0.735 165 K HN 0.431 nan 8.250 nan 0.000 0.451 166 S N 1.289 117.053 115.700 0.106 0.000 2.423 166 S HA -0.091 4.372 4.470 -0.011 0.000 0.231 166 S C 2.051 176.701 174.600 0.084 0.000 1.014 166 S CA 1.090 59.340 58.200 0.083 0.000 0.965 166 S CB -0.070 63.180 63.200 0.083 0.000 0.785 166 S HN 0.404 nan 8.310 nan 0.000 0.495 167 A N 1.339 124.218 122.820 0.099 0.000 1.897 167 A HA 0.136 4.449 4.320 -0.011 0.000 0.215 167 A C 2.027 179.656 177.584 0.075 0.000 1.181 167 A CA 0.742 52.840 52.037 0.101 0.000 0.620 167 A CB -0.622 18.452 19.000 0.124 0.000 0.821 167 A HN 0.450 nan 8.150 nan 0.000 0.443 168 L N -0.283 120.965 121.223 0.042 0.000 2.131 168 L HA -0.169 4.165 4.340 -0.011 0.000 0.210 168 L C 2.273 179.097 176.870 -0.077 0.000 1.092 168 L CA 1.819 56.635 54.840 -0.040 0.000 0.759 168 L CB -0.417 41.591 42.059 -0.085 0.000 0.903 168 L HN 0.534 nan 8.230 nan 0.000 0.435 169 E N -1.231 118.951 120.200 -0.029 0.000 2.208 169 E HA -0.177 4.166 4.350 -0.011 0.000 0.193 169 E C 2.184 178.805 176.600 0.035 0.000 0.988 169 E CA 1.053 57.436 56.400 -0.029 0.000 0.828 169 E CB 0.130 29.822 29.700 -0.013 0.000 0.763 169 E HN 0.326 nan 8.360 nan 0.000 0.478 170 S N 0.057 115.809 115.700 0.087 0.000 2.362 170 S HA -0.085 4.378 4.470 -0.011 0.000 0.221 170 S C 2.123 176.887 174.600 0.274 0.000 1.032 170 S CA 0.468 58.776 58.200 0.180 0.000 0.973 170 S CB 0.009 63.313 63.200 0.174 0.000 0.849 170 S HN 0.041 nan 8.310 nan 0.000 0.465 171 V N 2.870 122.892 119.914 0.181 0.000 2.282 171 V HA -0.210 3.903 4.120 -0.011 0.000 0.249 171 V C 2.400 178.639 176.094 0.242 0.000 1.057 171 V CA 2.259 64.677 62.300 0.196 0.000 1.032 171 V CB -1.124 30.776 31.823 0.127 0.000 0.645 171 V HN 0.594 nan 8.190 nan 0.000 0.447 172 N N 0.444 119.220 118.700 0.127 0.000 2.104 172 N HA -0.219 4.515 4.740 -0.011 0.000 0.190 172 N C 1.925 177.515 175.510 0.134 0.000 1.024 172 N CA 1.820 54.947 53.050 0.127 0.000 0.853 172 N CB -0.232 38.214 38.487 -0.068 0.000 1.008 172 N HN 0.431 nan 8.380 nan 0.000 0.424 173 R N -1.353 119.200 120.500 0.088 0.000 2.096 173 R HA -0.045 4.288 4.340 -0.011 0.000 0.235 173 R C 1.928 178.190 176.300 -0.063 0.000 1.127 173 R CA 1.366 57.458 56.100 -0.013 0.000 0.968 173 R CB -0.389 29.856 30.300 -0.091 0.000 0.861 173 R HN 0.282 nan 8.270 nan 0.000 0.440 174 F N -0.202 119.777 119.950 0.048 0.000 2.163 174 F HA -0.145 4.375 4.527 -0.013 0.000 0.297 174 F C 2.302 178.128 175.800 0.043 0.000 1.094 174 F CA 0.939 58.965 58.000 0.043 0.000 1.290 174 F CB -0.344 38.680 39.000 0.040 0.000 1.017 174 F HN -0.236 nan 8.300 nan 0.000 0.483 175 V N -0.032 120.024 119.914 0.236 0.000 2.568 175 V HA -0.322 3.791 4.120 -0.011 0.000 0.253 175 V C 2.491 178.636 176.094 0.085 0.000 1.072 175 V CA 1.592 63.969 62.300 0.129 0.000 1.084 175 V CB -1.330 30.564 31.823 0.117 0.000 0.676 175 V HN 0.373 nan 8.190 nan 0.000 0.469 176 A N -0.086 122.785 122.820 0.084 0.000 1.933 176 A HA -0.210 4.103 4.320 -0.011 0.000 0.218 176 A C 2.403 180.010 177.584 0.037 0.000 1.175 176 A CA 1.593 53.658 52.037 0.048 0.000 0.628 176 A CB -0.435 18.580 19.000 0.025 0.000 0.814 176 A HN 0.495 nan 8.150 nan 0.000 0.444 177 R N -0.475 120.042 120.500 0.029 0.000 2.082 177 R HA -0.135 4.198 4.340 -0.011 0.000 0.234 177 R C 2.103 178.449 176.300 0.076 0.000 1.136 177 R CA 1.508 57.629 56.100 0.035 0.000 0.935 177 R CB -0.444 29.877 30.300 0.034 0.000 0.842 177 R HN 0.493 nan 8.270 nan 0.000 0.430 178 E N 0.743 121.002 120.200 0.098 0.000 2.038 178 E HA -0.174 4.169 4.350 -0.011 0.000 0.195 178 E C 1.965 178.667 176.600 0.171 0.000 1.000 178 E CA 1.599 58.075 56.400 0.128 0.000 0.803 178 E CB -0.447 29.307 29.700 0.090 0.000 0.750 178 E HN 0.353 nan 8.360 nan 0.000 0.448 179 A N 0.945 123.820 122.820 0.091 0.000 2.070 179 A HA -0.039 4.274 4.320 -0.011 0.000 0.220 179 A C 2.417 180.088 177.584 0.144 0.000 1.159 179 A CA 1.708 53.789 52.037 0.074 0.000 0.656 179 A CB -0.889 18.114 19.000 0.004 0.000 0.800 179 A HN 0.326 nan 8.150 nan 0.000 0.453 180 G N 0.127 108.995 108.800 0.113 0.000 2.408 180 G HA2 -0.209 3.744 3.960 -0.011 0.000 0.217 180 G HA3 -0.209 3.744 3.960 -0.011 0.000 0.217 180 G C 1.526 176.482 174.900 0.093 0.000 1.150 180 G CA 0.923 46.074 45.100 0.085 0.000 0.776 180 G HN 0.605 nan 8.290 nan 0.000 0.542 181 K N -0.575 119.890 120.400 0.109 0.000 2.360 181 K HA -0.091 4.222 4.320 -0.011 0.000 0.201 181 K C 1.052 177.601 176.600 -0.084 0.000 1.046 181 K CA 0.885 57.172 56.287 0.001 0.000 0.940 181 K CB -0.154 32.319 32.500 -0.046 0.000 0.748 181 K HN 0.521 nan 8.250 nan 0.000 0.465 182 Y N -0.517 119.780 120.300 -0.006 0.000 2.531 182 Y HA 0.257 4.799 4.550 -0.012 0.000 0.249 182 Y C 1.111 177.005 175.900 -0.009 0.000 1.168 182 Y CA -0.377 57.718 58.100 -0.008 0.000 1.226 182 Y CB 0.712 39.166 38.460 -0.010 0.000 1.177 182 Y HN 0.108 nan 8.280 nan 0.000 0.527 183 G N 1.046 109.920 108.800 0.123 0.000 2.246 183 G HA2 -0.222 3.732 3.960 -0.011 0.000 0.273 183 G HA3 -0.222 3.732 3.960 -0.011 0.000 0.273 183 G C -0.479 174.459 174.900 0.063 0.000 1.055 183 G CA 0.379 45.520 45.100 0.067 0.000 0.851 183 G HN 0.162 nan 8.290 nan 0.000 0.500 184 V N -0.184 119.776 119.914 0.076 0.000 2.680 184 V HA 0.646 4.759 4.120 -0.011 0.000 0.309 184 V C 0.678 176.791 176.094 0.032 0.000 1.052 184 V CA -1.130 61.194 62.300 0.040 0.000 0.908 184 V CB 1.845 33.676 31.823 0.013 0.000 1.001 184 V HN 0.433 nan 8.190 nan 0.000 0.431 185 R N 1.407 121.921 120.500 0.024 0.000 2.573 185 R HA 0.747 5.080 4.340 -0.011 0.000 0.272 185 R C -0.434 175.890 176.300 0.040 0.000 1.009 185 R CA -0.465 55.653 56.100 0.031 0.000 1.059 185 R CB 1.633 31.950 30.300 0.029 0.000 1.112 185 R HN 0.670 nan 8.270 nan 0.000 0.517 186 S N 1.160 116.896 115.700 0.060 0.000 2.720 186 S HA 0.398 4.862 4.470 -0.011 0.000 0.278 186 S C -1.349 173.315 174.600 0.107 0.000 1.172 186 S CA -0.790 57.474 58.200 0.108 0.000 1.019 186 S CB 0.449 63.725 63.200 0.126 0.000 1.049 186 S HN 0.631 nan 8.310 nan 0.000 0.483 187 N N 2.552 121.316 118.700 0.106 0.000 2.697 187 N HA 0.602 5.336 4.740 -0.011 0.000 0.272 187 N C -1.918 173.598 175.510 0.010 0.000 1.381 187 N CA -0.654 52.422 53.050 0.044 0.000 0.797 187 N CB 1.360 39.866 38.487 0.030 0.000 1.523 187 N HN 0.364 nan 8.380 nan 0.000 0.518 188 L N 0.824 122.007 121.223 -0.065 0.000 2.362 188 L HA 0.486 4.819 4.340 -0.011 0.000 0.271 188 L C -0.559 176.240 176.870 -0.119 0.000 1.002 188 L CA -0.836 53.934 54.840 -0.117 0.000 0.818 188 L CB 1.961 43.905 42.059 -0.192 0.000 1.298 188 L HN 0.271 nan 8.230 nan 0.000 0.420 189 V N 2.690 122.554 119.914 -0.083 0.000 2.311 189 V HA 0.601 4.714 4.120 -0.011 0.000 0.275 189 V C 0.310 176.337 176.094 -0.112 0.000 1.022 189 V CA -0.805 61.447 62.300 -0.080 0.000 0.830 189 V CB 1.193 33.021 31.823 0.008 0.000 1.012 189 V HN 0.837 nan 8.190 nan 0.000 0.452 190 A N 4.909 127.569 122.820 -0.267 0.000 2.415 190 A HA 0.766 5.079 4.320 -0.011 0.000 0.309 190 A C 0.576 178.125 177.584 -0.060 0.000 1.356 190 A CA 0.016 51.902 52.037 -0.251 0.000 0.998 190 A CB 0.054 18.666 19.000 -0.645 0.000 1.145 190 A HN 1.091 nan 8.150 nan 0.000 0.545 191 A N 2.452 125.308 122.820 0.060 0.000 2.282 191 A HA 0.781 5.094 4.320 -0.011 0.000 0.319 191 A C 0.805 178.414 177.584 0.042 0.000 1.121 191 A CA 0.060 52.155 52.037 0.096 0.000 0.836 191 A CB 0.519 19.614 19.000 0.159 0.000 1.146 191 A HN 1.328 nan 8.150 nan 0.000 0.494 192 G N 0.068 108.670 108.800 -0.331 0.000 2.580 192 G HA2 0.543 4.497 3.960 -0.011 0.000 0.278 192 G HA3 0.543 4.497 3.960 -0.011 0.000 0.278 192 G C -2.531 172.132 174.900 -0.394 0.000 1.212 192 G CA -1.371 43.194 45.100 -0.892 0.000 0.939 192 G HN 0.586 nan 8.290 nan 0.000 0.513 193 P HA 0.184 nan 4.420 nan 0.000 0.268 193 P C -0.726 176.633 177.300 0.099 0.000 1.205 193 P CA 0.158 63.092 63.100 -0.276 0.000 0.771 193 P CB 1.123 32.592 31.700 -0.386 0.000 0.858 194 I N 3.107 123.671 120.570 -0.010 0.000 2.499 194 I HA 0.262 4.425 4.170 -0.011 0.000 0.288 194 I C 0.615 176.702 176.117 -0.050 0.000 1.048 194 I CA -1.143 60.155 61.300 -0.004 0.000 1.062 194 I CB 1.785 39.784 38.000 -0.001 0.000 1.238 194 I HN 0.207 nan 8.210 nan 0.000 0.426 195 R N 4.301 124.770 120.500 -0.052 0.000 2.404 195 R HA 0.280 4.613 4.340 -0.011 0.000 0.315 195 R C 0.359 176.637 176.300 -0.037 0.000 1.032 195 R CA 0.139 56.212 56.100 -0.044 0.000 0.992 195 R CB 0.169 30.444 30.300 -0.042 0.000 0.959 195 R HN 0.679 nan 8.270 nan 0.000 0.428 196 T N 1.546 116.083 114.554 -0.027 0.000 3.257 196 T HA 0.267 4.610 4.350 -0.011 0.000 0.176 196 T C 1.101 175.796 174.700 -0.009 0.000 0.892 196 T CA -0.258 61.836 62.100 -0.011 0.000 1.147 196 T CB 0.219 69.085 68.868 -0.002 0.000 1.840 196 T HN 0.207 nan 8.240 nan 0.000 0.375 197 L N -0.299 120.921 121.223 -0.005 0.000 2.920 197 L HA 0.507 4.841 4.340 -0.011 0.000 0.168 197 L C 2.691 179.559 176.870 -0.003 0.000 1.141 197 L CA 1.059 55.898 54.840 -0.002 0.000 0.859 197 L CB -1.451 40.612 42.059 0.007 0.000 1.398 197 L HN 0.390 nan 8.230 nan 0.000 0.517 198 A N 0.148 122.968 122.820 0.000 0.000 1.865 198 A HA -0.276 4.037 4.320 -0.011 0.000 0.217 198 A C 2.210 179.788 177.584 -0.010 0.000 1.191 198 A CA 2.461 54.496 52.037 -0.003 0.000 0.623 198 A CB -0.647 18.351 19.000 -0.004 0.000 0.826 198 A HN 0.442 nan 8.150 nan 0.000 0.444 199 M N 0.534 120.121 119.600 -0.021 0.000 2.229 199 M HA -0.121 4.352 4.480 -0.011 0.000 0.264 199 M C 1.808 178.094 176.300 -0.024 0.000 1.063 199 M CA 1.831 57.112 55.300 -0.032 0.000 1.114 199 M CB -0.150 32.413 32.600 -0.062 0.000 1.387 199 M HN 0.561 nan 8.290 nan 0.000 0.420 200 S N -0.886 114.802 115.700 -0.020 0.000 2.671 200 S HA 0.318 4.781 4.470 -0.011 0.000 0.220 200 S C 1.081 175.676 174.600 -0.009 0.000 0.951 200 S CA 0.131 58.321 58.200 -0.016 0.000 0.932 200 S CB 0.065 63.254 63.200 -0.018 0.000 0.777 200 S HN 0.457 nan 8.310 nan 0.000 0.508 201 A N 2.036 124.852 122.820 -0.007 0.000 1.999 201 A HA 0.364 4.677 4.320 -0.011 0.000 0.200 201 A C 1.787 179.371 177.584 0.000 0.000 1.363 201 A CA 0.425 52.461 52.037 -0.003 0.000 0.844 201 A CB -0.605 18.395 19.000 -0.001 0.000 0.954 201 A HN 0.695 nan 8.150 nan 0.000 0.481 202 I N 0.427 120.997 120.570 0.000 0.000 2.850 202 I HA -0.118 4.045 4.170 -0.011 0.000 0.266 202 I C 1.877 177.998 176.117 0.006 0.000 1.257 202 I CA 1.360 62.663 61.300 0.005 0.000 1.465 202 I CB -1.290 36.714 38.000 0.006 0.000 1.091 202 I HN 0.158 nan 8.210 nan 0.000 0.467 203 V N 1.006 120.922 119.914 0.004 0.000 2.223 203 V HA -0.224 3.889 4.120 -0.011 0.000 0.246 203 V C 2.609 178.707 176.094 0.007 0.000 1.045 203 V CA 2.205 64.508 62.300 0.006 0.000 1.004 203 V CB -2.231 29.593 31.823 0.002 0.000 0.641 203 V HN 0.446 nan 8.190 nan 0.000 0.457 204 G N 0.653 109.456 108.800 0.005 0.000 2.476 204 G HA2 0.220 4.173 3.960 -0.011 0.000 0.218 204 G HA3 0.220 4.173 3.960 -0.011 0.000 0.218 204 G C 1.095 176.000 174.900 0.008 0.000 1.164 204 G CA 1.422 46.526 45.100 0.006 0.000 0.768 204 G HN 2.001 nan 8.290 nan 0.000 0.560 205 G N -1.704 107.101 108.800 0.008 0.000 2.618 205 G HA2 0.393 4.347 3.960 -0.011 0.000 0.234 205 G HA3 0.393 4.347 3.960 -0.011 0.000 0.234 205 G C 0.506 175.411 174.900 0.009 0.000 2.826 205 G CA 0.554 45.660 45.100 0.010 0.000 0.836 205 G HN 0.897 nan 8.290 nan 0.000 0.498 206 A N -0.293 122.532 122.820 0.008 0.000 2.066 206 A HA 0.379 4.692 4.320 -0.011 0.000 0.218 206 A C 2.025 179.615 177.584 0.010 0.000 1.157 206 A CA 1.640 53.682 52.037 0.008 0.000 0.670 206 A CB -0.008 18.996 19.000 0.006 0.000 0.804 206 A HN 0.786 nan 8.150 nan 0.000 0.453 207 L N -2.003 119.227 121.223 0.012 0.000 2.616 207 L HA 0.420 4.754 4.340 -0.011 0.000 0.229 207 L C 1.134 178.014 176.870 0.016 0.000 1.110 207 L CA 1.121 55.969 54.840 0.015 0.000 0.884 207 L CB -0.094 41.975 42.059 0.017 0.000 1.115 207 L HN 0.600 nan 8.230 nan 0.000 0.481 208 G N -0.602 108.207 108.800 0.015 0.000 2.434 208 G HA2 -0.159 3.794 3.960 -0.011 0.000 0.671 208 G HA3 -0.159 3.794 3.960 -0.011 0.000 0.671 208 G C 0.247 175.156 174.900 0.016 0.000 1.280 208 G CA -0.275 44.834 45.100 0.015 0.000 0.975 208 G HN 0.024 nan 8.290 nan 0.000 0.510 209 E N 0.168 120.377 120.200 0.015 0.000 2.358 209 E HA 0.008 4.351 4.350 -0.011 0.000 0.195 209 E C 2.100 178.710 176.600 0.017 0.000 1.010 209 E CA 1.550 57.959 56.400 0.015 0.000 0.856 209 E CB 0.083 29.792 29.700 0.014 0.000 0.795 209 E HN 0.564 nan 8.360 nan 0.000 0.504 210 E N 1.423 121.634 120.200 0.019 0.000 2.005 210 E HA -0.060 4.283 4.350 -0.011 0.000 0.191 210 E C 1.216 177.830 176.600 0.023 0.000 0.987 210 E CA 0.980 57.392 56.400 0.020 0.000 0.814 210 E CB -0.672 29.040 29.700 0.021 0.000 0.772 210 E HN 0.174 nan 8.360 nan 0.000 0.453 211 A N 0.313 123.147 122.820 0.025 0.000 2.180 211 A HA 0.363 4.676 4.320 -0.011 0.000 0.287 211 A C 1.887 179.486 177.584 0.025 0.000 1.417 211 A CA 0.695 52.748 52.037 0.027 0.000 0.858 211 A CB -1.306 17.710 19.000 0.027 0.000 1.208 211 A HN 0.509 nan 8.150 nan 0.000 0.522 212 G N -1.372 107.442 108.800 0.024 0.000 4.608 212 G HA2 -0.195 3.758 3.960 -0.011 0.000 0.352 212 G HA3 -0.195 3.758 3.960 -0.011 0.000 0.352 212 G C 1.708 176.623 174.900 0.025 0.000 1.395 212 G CA 2.621 47.733 45.100 0.021 0.000 1.148 212 G HN 2.126 nan 8.290 nan 0.000 0.804 213 A N -0.696 122.139 122.820 0.024 0.000 2.194 213 A HA 0.067 4.381 4.320 -0.011 0.000 0.220 213 A C 2.222 179.825 177.584 0.031 0.000 1.162 213 A CA 2.687 54.739 52.037 0.026 0.000 0.674 213 A CB -0.293 18.721 19.000 0.022 0.000 0.789 213 A HN 0.622 nan 8.150 nan 0.000 0.470 214 Q N -0.494 119.326 119.800 0.033 0.000 2.141 214 Q HA 0.209 4.542 4.340 -0.011 0.000 0.194 214 Q C 1.976 178.006 176.000 0.051 0.000 0.975 214 Q CA 1.067 56.894 55.803 0.040 0.000 0.834 214 Q CB -0.352 28.409 28.738 0.039 0.000 0.916 214 Q HN 0.640 nan 8.270 nan 0.000 0.484 215 I N 0.673 121.272 120.570 0.047 0.000 2.151 215 I HA -0.352 3.812 4.170 -0.011 0.000 0.243 215 I C 2.285 178.434 176.117 0.054 0.000 1.080 215 I CA 1.479 62.809 61.300 0.049 0.000 1.339 215 I CB -0.277 37.741 38.000 0.029 0.000 1.039 215 I HN 0.361 nan 8.210 nan 0.000 0.409 216 Q N 0.434 120.261 119.800 0.045 0.000 2.443 216 Q HA -0.225 4.108 4.340 -0.011 0.000 0.213 216 Q C 1.933 177.971 176.000 0.064 0.000 0.982 216 Q CA 1.175 57.008 55.803 0.049 0.000 0.894 216 Q CB 0.102 28.863 28.738 0.037 0.000 0.947 216 Q HN 0.449 nan 8.270 nan 0.000 0.480 217 L N -0.904 120.360 121.223 0.067 0.000 2.262 217 L HA 0.070 4.403 4.340 -0.011 0.000 0.197 217 L C 1.880 178.813 176.870 0.104 0.000 1.073 217 L CA 0.875 55.758 54.840 0.072 0.000 0.800 217 L CB -0.391 41.702 42.059 0.056 0.000 0.987 217 L HN 0.335 nan 8.230 nan 0.000 0.470 218 L N -0.455 120.840 121.223 0.119 0.000 2.012 218 L HA -0.253 4.080 4.340 -0.011 0.000 0.210 218 L C 2.290 179.325 176.870 0.275 0.000 1.073 218 L CA 1.832 56.784 54.840 0.187 0.000 0.748 218 L CB -0.293 41.876 42.059 0.183 0.000 0.891 218 L HN 0.368 nan 8.230 nan 0.000 0.431 219 E N -0.243 120.071 120.200 0.189 0.000 2.023 219 E HA -0.328 4.015 4.350 -0.011 0.000 0.196 219 E C 1.994 178.745 176.600 0.252 0.000 1.003 219 E CA 1.625 58.136 56.400 0.186 0.000 0.809 219 E CB -0.358 29.401 29.700 0.099 0.000 0.755 219 E HN 0.608 nan 8.360 nan 0.000 0.449 220 E N 0.606 120.911 120.200 0.175 0.000 2.068 220 E HA -0.258 4.085 4.350 -0.011 0.000 0.207 220 E C 2.234 178.941 176.600 0.179 0.000 1.032 220 E CA 1.705 58.198 56.400 0.155 0.000 0.839 220 E CB -0.456 29.305 29.700 0.102 0.000 0.758 220 E HN 0.290 nan 8.360 nan 0.000 0.457 221 G N 0.682 109.578 108.800 0.160 0.000 2.462 221 G HA2 -0.273 3.680 3.960 -0.011 0.000 0.220 221 G HA3 -0.273 3.680 3.960 -0.011 0.000 0.220 221 G C 1.278 176.259 174.900 0.134 0.000 1.121 221 G CA 0.628 45.796 45.100 0.114 0.000 0.758 221 G HN 0.470 nan 8.290 nan 0.000 0.559 222 W N 1.237 122.555 121.300 0.031 0.000 2.335 222 W HA -0.119 4.537 4.660 -0.008 0.000 0.311 222 W C 1.998 178.563 176.519 0.076 0.000 1.213 222 W CA 1.852 59.201 57.345 0.007 0.000 1.274 222 W CB -0.288 29.161 29.460 -0.018 0.000 1.148 222 W HN 0.367 nan 8.180 nan 0.000 0.498 223 D N -0.574 120.076 120.400 0.416 0.000 2.224 223 D HA -0.172 4.461 4.640 -0.011 0.000 0.205 223 D C 2.127 178.533 176.300 0.177 0.000 0.965 223 D CA 1.405 55.605 54.000 0.334 0.000 0.852 223 D CB -0.040 40.928 40.800 0.280 0.000 0.947 223 D HN 0.238 nan 8.370 nan 0.000 0.494 224 Q N -0.477 119.393 119.800 0.117 0.000 2.033 224 Q HA 0.019 4.352 4.340 -0.011 0.000 0.196 224 Q C 2.372 178.376 176.000 0.006 0.000 0.970 224 Q CA 0.676 56.511 55.803 0.052 0.000 0.828 224 Q CB 0.014 28.773 28.738 0.035 0.000 0.895 224 Q HN 0.151 nan 8.270 nan 0.000 0.440 225 R N 0.966 121.440 120.500 -0.045 0.000 2.105 225 R HA -0.046 4.287 4.340 -0.011 0.000 0.239 225 R C 0.690 176.922 176.300 -0.114 0.000 1.135 225 R CA 0.851 56.875 56.100 -0.127 0.000 0.967 225 R CB -0.407 29.740 30.300 -0.254 0.000 0.861 225 R HN 0.108 nan 8.270 nan 0.000 0.442 226 A N 1.909 124.695 122.820 -0.057 0.000 2.505 226 A HA 0.121 4.434 4.320 -0.011 0.000 0.271 226 A C -1.746 175.860 177.584 0.038 0.000 1.112 226 A CA -1.059 50.986 52.037 0.013 0.000 0.781 226 A CB 0.130 19.241 19.000 0.186 0.000 1.059 226 A HN 0.046 nan 8.150 nan 0.000 0.508 227 P HA -0.181 nan 4.420 nan 0.000 0.218 227 P C 1.064 178.388 177.300 0.040 0.000 1.148 227 P CA 1.283 64.387 63.100 0.006 0.000 0.822 227 P CB -0.043 31.646 31.700 -0.019 0.000 0.784 228 I N -5.779 114.834 120.570 0.072 0.000 3.875 228 I HA 0.415 4.578 4.170 -0.011 0.000 0.329 228 I C 0.747 176.941 176.117 0.128 0.000 1.295 228 I CA -0.166 61.187 61.300 0.089 0.000 1.129 228 I CB -0.809 37.248 38.000 0.094 0.000 1.008 228 I HN -0.060 nan 8.210 nan 0.000 0.413 229 G N 1.495 110.391 108.800 0.161 0.000 2.846 229 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.660 229 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.660 229 G C -1.228 173.885 174.900 0.355 0.000 1.464 229 G CA -0.111 45.115 45.100 0.210 0.000 0.891 229 G HN 0.543 nan 8.290 nan 0.000 0.552 230 W N 1.760 123.133 121.300 0.122 0.000 3.036 230 W HA 0.505 5.165 4.660 -0.000 0.000 0.337 230 W C -0.981 175.588 176.519 0.083 0.000 1.055 230 W CA -0.888 56.542 57.345 0.142 0.000 1.248 230 W CB 1.764 31.398 29.460 0.290 0.000 1.335 230 W HN 0.751 nan 8.180 nan 0.000 0.446 231 N N 5.902 124.204 118.700 -0.663 0.000 2.485 231 N HA 0.079 4.813 4.740 -0.011 0.000 0.243 231 N C 1.347 176.434 175.510 -0.706 0.000 0.987 231 N CA -0.241 52.516 53.050 -0.488 0.000 0.940 231 N CB 0.929 39.229 38.487 -0.313 0.000 1.122 231 N HN 0.429 nan 8.380 nan 0.000 0.509 232 M N 2.343 121.715 119.600 -0.381 0.000 2.539 232 M HA -0.022 4.451 4.480 -0.011 0.000 0.261 232 M C -0.155 176.042 176.300 -0.172 0.000 1.069 232 M CA 1.507 56.696 55.300 -0.184 0.000 1.081 232 M CB -0.462 32.156 32.600 0.029 0.000 1.412 232 M HN 0.349 nan 8.290 nan 0.000 0.482 233 K N 0.763 121.056 120.400 -0.180 0.000 2.444 233 K HA 0.060 4.373 4.320 -0.011 0.000 0.193 233 K C -0.405 176.101 176.600 -0.156 0.000 1.024 233 K CA 0.174 56.382 56.287 -0.131 0.000 1.077 233 K CB 0.151 32.598 32.500 -0.087 0.000 0.833 233 K HN 0.299 nan 8.250 nan 0.000 0.517 234 D N 0.027 120.280 120.400 -0.245 0.000 2.440 234 D HA 0.225 4.858 4.640 -0.011 0.000 0.252 234 D C 0.025 176.150 176.300 -0.292 0.000 1.180 234 D CA -0.431 53.428 54.000 -0.234 0.000 0.894 234 D CB 1.371 42.039 40.800 -0.220 0.000 1.111 234 D HN 0.031 nan 8.370 nan 0.000 0.544 235 A N 2.757 125.389 122.820 -0.315 0.000 2.238 235 A HA 0.049 4.362 4.320 -0.011 0.000 0.208 235 A C 1.821 179.285 177.584 -0.201 0.000 1.177 235 A CA 0.597 52.442 52.037 -0.321 0.000 0.804 235 A CB -0.237 18.426 19.000 -0.562 0.000 0.823 235 A HN 0.566 nan 8.150 nan 0.000 0.482 236 T N 1.385 115.868 114.554 -0.120 0.000 2.708 236 T HA -0.085 4.258 4.350 -0.011 0.000 0.266 236 T C -0.217 174.493 174.700 0.017 0.000 1.037 236 T CA 1.914 64.019 62.100 0.009 0.000 1.146 236 T CB -1.006 67.883 68.868 0.036 0.000 0.865 236 T HN 0.389 nan 8.240 nan 0.000 0.435 237 P HA -0.035 nan 4.420 nan 0.000 0.215 237 P C 1.650 179.013 177.300 0.104 0.000 1.153 237 P CA 0.610 63.737 63.100 0.045 0.000 0.853 237 P CB -0.237 31.480 31.700 0.027 0.000 0.788 238 V N 0.197 120.185 119.914 0.123 0.000 2.332 238 V HA -0.275 3.838 4.120 -0.011 0.000 0.248 238 V C 2.474 178.634 176.094 0.111 0.000 1.055 238 V CA 2.294 64.688 62.300 0.156 0.000 1.038 238 V CB -1.753 30.173 31.823 0.172 0.000 0.651 238 V HN 0.114 nan 8.190 nan 0.000 0.450 239 A N -0.474 122.400 122.820 0.089 0.000 1.933 239 A HA -0.219 4.095 4.320 -0.011 0.000 0.218 239 A C 2.303 179.937 177.584 0.084 0.000 1.175 239 A CA 1.845 53.939 52.037 0.095 0.000 0.628 239 A CB -0.389 18.682 19.000 0.118 0.000 0.814 239 A HN 0.549 nan 8.150 nan 0.000 0.444 240 K N -0.884 119.563 120.400 0.078 0.000 2.097 240 K HA -0.072 4.241 4.320 -0.011 0.000 0.205 240 K C 2.059 178.706 176.600 0.078 0.000 1.050 240 K CA 1.579 57.908 56.287 0.070 0.000 0.938 240 K CB -0.369 32.167 32.500 0.060 0.000 0.718 240 K HN 0.462 nan 8.250 nan 0.000 0.442 241 T N 1.257 115.866 114.554 0.090 0.000 2.720 241 T HA -0.131 4.212 4.350 -0.011 0.000 0.268 241 T C 1.997 176.749 174.700 0.086 0.000 1.037 241 T CA 1.381 63.538 62.100 0.094 0.000 1.144 241 T CB -0.230 68.702 68.868 0.107 0.000 0.864 241 T HN -0.041 nan 8.240 nan 0.000 0.444 242 V N 0.675 120.640 119.914 0.084 0.000 2.427 242 V HA -0.180 3.933 4.120 -0.011 0.000 0.248 242 V C 2.795 178.936 176.094 0.079 0.000 1.051 242 V CA 1.213 63.561 62.300 0.080 0.000 1.048 242 V CB -0.827 31.045 31.823 0.082 0.000 0.666 242 V HN 0.604 nan 8.190 nan 0.000 0.456 243 C N 0.325 119.671 119.300 0.077 0.000 2.440 243 C HA -0.010 4.443 4.460 -0.011 0.000 0.278 243 C C 3.105 178.153 174.990 0.097 0.000 1.295 243 C CA 0.620 59.684 59.018 0.077 0.000 1.738 243 C CB -1.269 26.511 27.740 0.067 0.000 1.987 243 C HN 0.622 nan 8.230 nan 0.000 0.492 244 A N 0.130 123.012 122.820 0.102 0.000 1.978 244 A HA -0.107 4.206 4.320 -0.011 0.000 0.220 244 A C 2.014 179.675 177.584 0.128 0.000 1.170 244 A CA 1.416 53.531 52.037 0.130 0.000 0.636 244 A CB -0.442 18.626 19.000 0.114 0.000 0.810 244 A HN 0.487 nan 8.150 nan 0.000 0.448 245 L N -0.907 120.375 121.223 0.098 0.000 2.179 245 L HA 0.039 4.372 4.340 -0.011 0.000 0.208 245 L C 2.302 179.216 176.870 0.073 0.000 1.096 245 L CA 1.255 56.145 54.840 0.083 0.000 0.779 245 L CB -1.149 40.953 42.059 0.072 0.000 0.922 245 L HN 0.391 nan 8.230 nan 0.000 0.443 246 L N -0.923 120.344 121.223 0.074 0.000 2.313 246 L HA -0.052 4.281 4.340 -0.011 0.000 0.214 246 L C 1.911 178.813 176.870 0.055 0.000 1.119 246 L CA 0.154 55.030 54.840 0.059 0.000 0.809 246 L CB -0.273 41.820 42.059 0.057 0.000 0.933 246 L HN 0.280 nan 8.230 nan 0.000 0.449 247 S N -0.889 114.861 115.700 0.083 0.000 2.602 247 S HA 0.009 4.472 4.470 -0.011 0.000 0.257 247 S C 0.629 175.234 174.600 0.008 0.000 1.250 247 S CA -0.192 58.062 58.200 0.091 0.000 0.986 247 S CB 0.470 63.809 63.200 0.232 0.000 1.040 247 S HN 0.135 nan 8.310 nan 0.000 0.562 248 D N -0.999 119.330 120.400 -0.119 0.000 2.402 248 D HA 0.189 4.822 4.640 -0.011 0.000 0.216 248 D C -0.109 175.862 176.300 -0.549 0.000 1.128 248 D CA 0.138 53.939 54.000 -0.332 0.000 0.833 248 D CB -0.139 40.406 40.800 -0.426 0.000 0.971 248 D HN 0.640 nan 8.370 nan 0.000 0.503 249 W N 0.550 121.863 121.300 0.022 0.000 3.388 249 W HA 0.323 4.975 4.660 -0.014 0.000 0.324 249 W C 0.577 177.111 176.519 0.025 0.000 1.250 249 W CA -0.047 57.312 57.345 0.023 0.000 1.809 249 W CB 0.447 29.921 29.460 0.024 0.000 1.083 249 W HN -0.168 nan 8.180 nan 0.000 0.685 250 L N 1.865 123.155 121.223 0.111 0.000 2.745 250 L HA 0.187 4.520 4.340 -0.011 0.000 0.296 250 L C -1.563 175.328 176.870 0.034 0.000 1.362 250 L CA -0.783 54.111 54.840 0.090 0.000 0.724 250 L CB 1.020 43.142 42.059 0.104 0.000 1.069 250 L HN -0.260 nan 8.230 nan 0.000 0.535 251 P HA 0.024 nan 4.420 nan 0.000 0.245 251 P C 0.827 178.124 177.300 -0.006 0.000 1.212 251 P CA 0.524 63.608 63.100 -0.027 0.000 0.774 251 P CB 0.590 32.248 31.700 -0.070 0.000 0.999 252 A N -0.814 122.013 122.820 0.011 0.000 2.589 252 A HA 0.277 4.591 4.320 -0.011 0.000 0.283 252 A C 0.617 178.214 177.584 0.022 0.000 1.187 252 A CA 0.035 52.081 52.037 0.014 0.000 0.957 252 A CB -0.115 18.895 19.000 0.016 0.000 1.175 252 A HN 0.177 nan 8.150 nan 0.000 0.532 253 T N -0.424 114.147 114.554 0.028 0.000 2.815 253 T HA 0.588 4.931 4.350 -0.011 0.000 0.289 253 T C -0.680 174.038 174.700 0.030 0.000 1.000 253 T CA 0.069 62.188 62.100 0.032 0.000 0.958 253 T CB 1.096 69.990 68.868 0.044 0.000 0.944 253 T HN 0.225 nan 8.240 nan 0.000 0.442 254 T N 2.223 116.792 114.554 0.025 0.000 2.868 254 T HA 0.589 4.932 4.350 -0.011 0.000 0.306 254 T C 0.908 175.620 174.700 0.019 0.000 1.224 254 T CA 0.673 62.788 62.100 0.026 0.000 1.012 254 T CB 0.850 69.733 68.868 0.025 0.000 1.221 254 T HN 1.655 nan 8.240 nan 0.000 0.499 255 G N 2.378 111.193 108.800 0.025 0.000 2.187 255 G HA2 -0.175 3.779 3.960 -0.011 0.000 0.261 255 G HA3 -0.175 3.779 3.960 -0.011 0.000 0.261 255 G C -0.018 174.883 174.900 0.002 0.000 1.000 255 G CA 0.775 45.883 45.100 0.012 0.000 0.718 255 G HN 0.809 nan 8.290 nan 0.000 0.519 256 D N -0.785 119.618 120.400 0.005 0.000 2.592 256 D HA 0.749 5.382 4.640 -0.011 0.000 0.259 256 D C 0.404 176.685 176.300 -0.032 0.000 1.144 256 D CA -0.553 53.448 54.000 0.001 0.000 1.080 256 D CB 1.156 41.968 40.800 0.020 0.000 1.225 256 D HN 0.133 nan 8.370 nan 0.000 0.619 257 I N 1.625 122.168 120.570 -0.044 0.000 2.512 257 I HA 0.269 4.432 4.170 -0.011 0.000 0.287 257 I C -0.858 175.159 176.117 -0.166 0.000 1.069 257 I CA -0.707 60.491 61.300 -0.170 0.000 1.056 257 I CB 1.875 39.717 38.000 -0.264 0.000 1.229 257 I HN 0.139 nan 8.210 nan 0.000 0.429 258 I N 6.357 126.822 120.570 -0.174 0.000 2.336 258 I HA 0.248 4.411 4.170 -0.011 0.000 0.292 258 I C -0.711 175.303 176.117 -0.172 0.000 0.991 258 I CA -0.278 60.991 61.300 -0.052 0.000 1.227 258 I CB 0.658 38.675 38.000 0.028 0.000 1.366 258 I HN 0.254 nan 8.210 nan 0.000 0.466 259 Y N 5.088 125.403 120.300 0.026 0.000 2.404 259 Y HA 0.565 5.107 4.550 -0.013 0.000 0.344 259 Y C 0.576 176.533 175.900 0.094 0.000 0.970 259 Y CA -0.815 57.295 58.100 0.017 0.000 1.180 259 Y CB 1.113 39.569 38.460 -0.007 0.000 1.138 259 Y HN 0.622 nan 8.280 nan 0.000 0.510 260 A N 3.132 126.061 122.820 0.181 0.000 3.000 260 A HA 0.342 4.655 4.320 -0.011 0.000 0.315 260 A C 0.004 177.697 177.584 0.180 0.000 1.434 260 A CA -0.422 51.756 52.037 0.234 0.000 1.108 260 A CB -0.574 18.564 19.000 0.231 0.000 1.171 260 A HN 0.754 nan 8.150 nan 0.000 0.524 261 D N 0.002 120.479 120.400 0.128 0.000 2.602 261 D HA 0.195 4.828 4.640 -0.011 0.000 0.265 261 D C 0.817 177.141 176.300 0.040 0.000 1.454 261 D CA 0.419 54.295 54.000 -0.205 0.000 0.795 261 D CB -0.592 40.304 40.800 0.160 0.000 1.140 261 D HN 0.986 nan 8.370 nan 0.000 0.486 262 G N 0.427 109.417 108.800 0.316 0.000 2.179 262 G HA2 -0.073 3.880 3.960 -0.011 0.000 0.257 262 G HA3 -0.073 3.880 3.960 -0.011 0.000 0.257 262 G C 1.281 176.261 174.900 0.132 0.000 1.010 262 G CA 0.676 45.977 45.100 0.335 0.000 0.736 262 G HN 1.431 nan 8.290 nan 0.000 0.513 263 G N -1.328 107.511 108.800 0.065 0.000 2.184 263 G HA2 0.036 3.989 3.960 -0.011 0.000 0.264 263 G HA3 0.036 3.989 3.960 -0.011 0.000 0.264 263 G C 1.808 176.569 174.900 -0.231 0.000 0.975 263 G CA 1.429 46.476 45.100 -0.088 0.000 0.642 263 G HN 2.115 nan 8.290 nan 0.000 0.536 264 A N 0.852 123.518 122.820 -0.256 0.000 1.873 264 A HA -0.082 4.231 4.320 -0.011 0.000 0.218 264 A C 1.861 179.129 177.584 -0.528 0.000 1.193 264 A CA 2.499 54.225 52.037 -0.518 0.000 0.629 264 A CB -0.996 17.311 19.000 -1.155 0.000 0.826 264 A HN 1.856 nan 8.150 nan 0.000 0.447 265 H N -0.502 118.251 119.070 -0.527 0.000 2.566 265 H HA 0.004 4.538 4.556 -0.036 0.000 0.285 265 H C 1.307 176.411 175.328 -0.372 0.000 1.041 265 H CA 1.746 57.515 56.048 -0.465 0.000 1.207 265 H CB -0.575 28.920 29.762 -0.444 0.000 1.353 265 H HN 0.454 nan 8.280 nan 0.000 0.604 266 T N -3.232 110.889 114.554 -0.721 0.000 3.054 266 T HA 0.167 4.510 4.350 -0.011 0.000 0.255 266 T C 0.304 174.804 174.700 -0.334 0.000 1.035 266 T CA -0.619 61.139 62.100 -0.570 0.000 0.941 266 T CB 0.282 68.815 68.868 -0.558 0.000 1.026 266 T HN 0.215 nan 8.240 nan 0.000 0.533 267 Q N 0.494 120.112 119.800 -0.304 0.000 2.356 267 Q HA 0.508 4.841 4.340 -0.011 0.000 0.270 267 Q C 0.074 175.950 176.000 -0.207 0.000 1.058 267 Q CA -0.696 54.975 55.803 -0.219 0.000 0.802 267 Q CB 2.596 31.215 28.738 -0.198 0.000 1.303 267 Q HN 0.142 nan 8.270 nan 0.000 0.444 268 L N 1.520 122.648 121.223 -0.157 0.000 2.121 268 L HA 0.208 4.541 4.340 -0.011 0.000 0.200 268 L C 0.164 176.961 176.870 -0.122 0.000 1.077 268 L CA 1.485 56.243 54.840 -0.137 0.000 0.766 268 L CB 0.283 42.278 42.059 -0.107 0.000 0.931 268 L HN 0.452 nan 8.230 nan 0.000 0.452 269 L N 0.000 121.163 121.223 -0.100 0.000 2.949 269 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 269 L CA 0.000 54.792 54.840 -0.079 0.000 0.813 269 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502