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 1p4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVLNLNDPQA VERYEEFMRQ SPYGQVTQDL GWAKVKNNWE PVDVYLEDDQ DATA SEQUENCE GAIIAAMSML LGDTPTDKKF AYASKGPVMD VTDVDLLDRL VDEAVKALDG DATA SEQUENCE RAYVLRFDPE VAYSDEFNTT LQDHGYVTRN RNVADAGMHA TIQPRLNMVL DATA SEQUENCE DLTKFPDAKT TLDLYPSKTK SKIKRPFRDG VEVHSGNSAT ELDEFFKTYT DATA SEQUENCE TMAERHGITH RPIEYFQRMQ AAFDADTMRI FVAEREGKLL STGIALKYGR DATA SEQUENCE KIWYMYAGSM DGNTYYAPYA VQSEMIQWAL DTNTDLYDLG GIESESTDDS DATA SEQUENCE LYVFKHVFVK DAPREYIGEI DKVLDPEVYA ELVKD 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.961 177.300 -0.566 0.000 1.155 1 P CA 0.000 62.784 63.100 -0.527 0.000 0.800 1 P CB 0.000 31.355 31.700 -0.574 0.000 0.726 2 V N 1.635 121.387 119.914 -0.270 0.000 2.481 2 V HA 0.568 4.653 4.120 -0.059 0.000 0.286 2 V C -0.381 175.705 176.094 -0.014 0.000 1.042 2 V CA -0.738 61.482 62.300 -0.134 0.000 0.928 2 V CB 1.220 33.001 31.823 -0.071 0.000 0.986 2 V HN 0.619 nan 8.190 nan 0.000 0.462 3 L N 6.412 127.666 121.223 0.050 0.000 2.360 3 L HA 0.396 4.700 4.340 -0.059 0.000 0.276 3 L C 0.240 177.109 176.870 -0.002 0.000 1.121 3 L CA 0.499 55.388 54.840 0.081 0.000 0.845 3 L CB 0.702 42.671 42.059 -0.149 0.000 1.143 3 L HN 0.814 nan 8.230 nan 0.000 0.452 4 N N 4.875 123.587 118.700 0.021 0.000 2.439 4 N HA 0.110 4.815 4.740 -0.059 0.000 0.243 4 N C 0.685 176.184 175.510 -0.018 0.000 1.088 4 N CA 0.004 53.055 53.050 0.002 0.000 0.940 4 N CB 0.400 38.898 38.487 0.017 0.000 1.180 4 N HN 0.794 nan 8.380 nan 0.000 0.505 5 L N 2.614 123.818 121.223 -0.031 0.000 2.450 5 L HA -0.071 4.234 4.340 -0.059 0.000 0.224 5 L C 0.792 177.652 176.870 -0.016 0.000 1.149 5 L CA 0.829 55.648 54.840 -0.035 0.000 0.816 5 L CB -0.227 41.812 42.059 -0.034 0.000 0.932 5 L HN 0.548 nan 8.230 nan 0.000 0.449 6 N N -1.159 117.536 118.700 -0.008 0.000 2.270 6 N HA -0.030 4.675 4.740 -0.059 0.000 0.198 6 N C 0.073 175.584 175.510 0.002 0.000 1.117 6 N CA -0.116 52.933 53.050 -0.002 0.000 0.845 6 N CB 0.382 38.868 38.487 -0.000 0.000 0.980 6 N HN 0.089 nan 8.380 nan 0.000 0.486 7 D N 0.694 121.095 120.400 0.002 0.000 2.473 7 D HA 0.168 4.773 4.640 -0.059 0.000 0.226 7 D C -1.894 174.411 176.300 0.008 0.000 1.089 7 D CA -2.334 51.671 54.000 0.008 0.000 0.883 7 D CB 1.418 42.226 40.800 0.013 0.000 1.029 7 D HN -0.041 nan 8.370 nan 0.000 0.517 8 P HA -0.195 nan 4.420 nan 0.000 0.217 8 P C 1.328 178.638 177.300 0.016 0.000 1.151 8 P CA 1.167 64.275 63.100 0.012 0.000 0.849 8 P CB 0.333 32.039 31.700 0.011 0.000 0.787 9 Q N -0.628 119.181 119.800 0.014 0.000 2.046 9 Q HA -0.167 4.138 4.340 -0.059 0.000 0.200 9 Q C 2.069 178.077 176.000 0.012 0.000 0.975 9 Q CA 1.808 57.619 55.803 0.013 0.000 0.836 9 Q CB -0.634 28.111 28.738 0.011 0.000 0.896 9 Q HN 0.105 nan 8.270 nan 0.000 0.428 10 A N 0.088 122.913 122.820 0.010 0.000 1.902 10 A HA -0.140 4.145 4.320 -0.059 0.000 0.217 10 A C 2.220 179.811 177.584 0.012 0.000 1.181 10 A CA 1.583 53.619 52.037 -0.001 0.000 0.623 10 A CB -0.786 18.222 19.000 0.014 0.000 0.818 10 A HN 0.315 nan 8.150 nan 0.000 0.443 11 V N 0.089 120.016 119.914 0.021 0.000 2.343 11 V HA -0.242 3.843 4.120 -0.059 0.000 0.247 11 V C 2.625 178.781 176.094 0.103 0.000 1.051 11 V CA 2.434 64.763 62.300 0.048 0.000 1.036 11 V CB -0.701 31.139 31.823 0.028 0.000 0.654 11 V HN 0.728 nan 8.190 nan 0.000 0.451 12 E N 0.646 120.887 120.200 0.068 0.000 2.110 12 E HA -0.234 4.081 4.350 -0.059 0.000 0.193 12 E C 2.327 178.971 176.600 0.073 0.000 0.988 12 E CA 1.550 57.991 56.400 0.069 0.000 0.804 12 E CB -0.334 29.391 29.700 0.042 0.000 0.745 12 E HN 0.466 nan 8.360 nan 0.000 0.458 13 R N -1.307 119.224 120.500 0.052 0.000 2.092 13 R HA -0.160 4.145 4.340 -0.059 0.000 0.231 13 R C 2.227 178.565 176.300 0.063 0.000 1.119 13 R CA 1.384 57.500 56.100 0.027 0.000 0.970 13 R CB -0.458 29.820 30.300 -0.036 0.000 0.864 13 R HN 0.326 nan 8.270 nan 0.000 0.440 14 Y N 1.450 121.714 120.300 -0.060 0.000 2.163 14 Y HA -0.176 4.341 4.550 -0.056 0.000 0.288 14 Y C 2.189 178.160 175.900 0.118 0.000 1.136 14 Y CA 1.652 59.744 58.100 -0.014 0.000 1.147 14 Y CB 0.101 38.545 38.460 -0.027 0.000 0.987 14 Y HN 0.062 nan 8.280 nan 0.000 0.509 15 E N 0.541 120.902 120.200 0.268 0.000 2.077 15 E HA -0.206 4.109 4.350 -0.059 0.000 0.193 15 E C 2.022 178.681 176.600 0.097 0.000 0.989 15 E CA 1.574 58.092 56.400 0.197 0.000 0.800 15 E CB -0.196 29.616 29.700 0.187 0.000 0.746 15 E HN 0.682 nan 8.360 nan 0.000 0.452 16 E N -0.207 120.041 120.200 0.079 0.000 2.110 16 E HA -0.172 4.143 4.350 -0.059 0.000 0.193 16 E C 1.938 178.547 176.600 0.015 0.000 0.988 16 E CA 0.754 57.175 56.400 0.034 0.000 0.804 16 E CB -0.261 29.462 29.700 0.038 0.000 0.745 16 E HN 0.178 nan 8.360 nan 0.000 0.458 17 F N 1.413 121.308 119.950 -0.091 0.000 2.102 17 F HA -0.218 4.326 4.527 0.030 0.000 0.298 17 F C 2.161 177.894 175.800 -0.111 0.000 1.105 17 F CA 1.302 59.232 58.000 -0.118 0.000 1.239 17 F CB -0.084 38.809 39.000 -0.179 0.000 0.991 17 F HN -0.085 nan 8.300 nan 0.000 0.474 18 M N 0.603 120.065 119.600 -0.230 0.000 2.065 18 M HA -0.188 4.257 4.480 -0.059 0.000 0.259 18 M C 2.285 178.487 176.300 -0.163 0.000 1.069 18 M CA 1.762 56.931 55.300 -0.219 0.000 1.110 18 M CB -1.407 31.208 32.600 0.025 0.000 1.328 18 M HN 0.181 nan 8.290 nan 0.000 0.405 19 R N -0.216 120.197 120.500 -0.145 0.000 2.148 19 R HA -0.114 4.191 4.340 -0.059 0.000 0.227 19 R C 1.914 178.009 176.300 -0.342 0.000 1.103 19 R CA 0.941 56.834 56.100 -0.345 0.000 0.983 19 R CB -0.162 29.998 30.300 -0.233 0.000 0.874 19 R HN 0.598 nan 8.270 nan 0.000 0.451 20 Q N -0.195 119.440 119.800 -0.275 0.000 2.356 20 Q HA 0.113 4.418 4.340 -0.059 0.000 0.205 20 Q C 0.233 176.059 176.000 -0.290 0.000 0.901 20 Q CA -0.159 55.498 55.803 -0.244 0.000 0.938 20 Q CB 0.992 29.633 28.738 -0.162 0.000 1.081 20 Q HN -0.002 nan 8.270 nan 0.000 0.517 21 S N 1.844 117.300 115.700 -0.408 0.000 2.548 21 S HA 0.117 4.552 4.470 -0.059 0.000 0.277 21 S C -1.541 172.868 174.600 -0.319 0.000 1.315 21 S CA -1.532 56.418 58.200 -0.417 0.000 1.050 21 S CB 0.760 63.571 63.200 -0.648 0.000 0.918 21 S HN 0.056 nan 8.310 nan 0.000 0.497 22 P HA -0.043 nan 4.420 nan 0.000 0.230 22 P C 0.092 177.080 177.300 -0.520 0.000 1.158 22 P CA 1.034 63.855 63.100 -0.466 0.000 0.769 22 P CB -0.123 31.224 31.700 -0.588 0.000 0.807 23 Y N -0.042 120.159 120.300 -0.165 0.000 2.468 23 Y HA 0.351 4.863 4.550 -0.063 0.000 0.268 23 Y C 1.870 177.687 175.900 -0.139 0.000 1.177 23 Y CA -0.542 57.470 58.100 -0.146 0.000 1.265 23 Y CB -0.374 38.008 38.460 -0.129 0.000 1.103 23 Y HN -0.097 nan 8.280 nan 0.000 0.522 24 G N 1.028 109.806 108.800 -0.036 0.000 2.414 24 G HA2 0.254 4.179 3.960 -0.059 0.000 0.236 24 G HA3 0.254 4.179 3.960 -0.059 0.000 0.236 24 G C -0.279 174.690 174.900 0.115 0.000 1.293 24 G CA -0.163 44.982 45.100 0.076 0.000 0.869 24 G HN 0.067 nan 8.290 nan 0.000 0.556 25 Q N 0.965 120.753 119.800 -0.020 0.000 2.347 25 Q HA 0.195 4.500 4.340 -0.059 0.000 0.271 25 Q C 0.857 176.403 176.000 -0.757 0.000 1.064 25 Q CA -0.890 54.749 55.803 -0.273 0.000 0.800 25 Q CB 1.859 30.431 28.738 -0.276 0.000 1.304 25 Q HN 0.351 nan 8.270 nan 0.000 0.438 26 V N 2.949 122.336 119.914 -0.878 0.000 2.490 26 V HA -0.204 3.881 4.120 -0.059 0.000 0.250 26 V C 1.735 177.387 176.094 -0.737 0.000 1.061 26 V CA 2.862 64.499 62.300 -1.106 0.000 1.064 26 V CB -0.212 31.215 31.823 -0.660 0.000 0.670 26 V HN 0.975 nan 8.190 nan 0.000 0.461 27 T N -3.083 111.010 114.554 -0.768 0.000 3.160 27 T HA -0.044 4.271 4.350 -0.059 0.000 0.257 27 T C 1.507 175.930 174.700 -0.461 0.000 1.147 27 T CA 0.674 62.136 62.100 -1.063 0.000 1.064 27 T CB -0.047 68.233 68.868 -0.981 0.000 0.949 27 T HN 0.473 nan 8.240 nan 0.000 0.526 28 Q N 0.794 120.408 119.800 -0.310 0.000 2.247 28 Q HA 0.276 4.581 4.340 -0.059 0.000 0.211 28 Q C -0.044 175.974 176.000 0.030 0.000 0.861 28 Q CA 0.040 55.781 55.803 -0.103 0.000 0.949 28 Q CB 0.343 29.017 28.738 -0.106 0.000 1.115 28 Q HN 0.683 nan 8.270 nan 0.000 0.507 29 D N -0.203 120.182 120.400 -0.025 0.000 2.372 29 D HA 0.056 4.661 4.640 -0.059 0.000 0.243 29 D C 1.197 177.669 176.300 0.288 0.000 1.121 29 D CA -0.078 54.025 54.000 0.171 0.000 0.898 29 D CB 0.916 41.822 40.800 0.177 0.000 1.202 29 D HN -0.049 nan 8.370 nan 0.000 0.428 30 L N 2.550 123.956 121.223 0.304 0.000 2.353 30 L HA 0.006 4.311 4.340 -0.059 0.000 0.220 30 L C 2.287 179.248 176.870 0.152 0.000 1.133 30 L CA 0.894 55.865 54.840 0.218 0.000 0.798 30 L CB -0.436 41.726 42.059 0.173 0.000 0.922 30 L HN 0.659 nan 8.230 nan 0.000 0.445 31 G N -0.974 107.927 108.800 0.168 0.000 2.443 31 G HA2 -0.266 3.659 3.960 -0.059 0.000 0.219 31 G HA3 -0.266 3.659 3.960 -0.059 0.000 0.219 31 G C 1.417 176.373 174.900 0.093 0.000 1.131 31 G CA -0.095 44.962 45.100 -0.071 0.000 0.775 31 G HN 0.495 nan 8.290 nan 0.000 0.547 32 W N 1.289 122.660 121.300 0.119 0.000 2.374 32 W HA -0.065 4.560 4.660 -0.058 0.000 0.288 32 W C 2.515 179.030 176.519 -0.007 0.000 1.218 32 W CA 1.009 58.408 57.345 0.090 0.000 1.245 32 W CB 0.092 29.592 29.460 0.066 0.000 1.126 32 W HN 0.321 nan 8.180 nan 0.000 0.545 33 A N 0.666 123.531 122.820 0.074 0.000 1.972 33 A HA -0.214 4.071 4.320 -0.059 0.000 0.219 33 A C 1.873 179.400 177.584 -0.095 0.000 1.169 33 A CA 1.736 53.765 52.037 -0.013 0.000 0.635 33 A CB -0.600 18.429 19.000 0.049 0.000 0.810 33 A HN 0.314 nan 8.150 nan 0.000 0.446 34 K N -0.495 119.832 120.400 -0.123 0.000 2.155 34 K HA -0.004 4.281 4.320 -0.059 0.000 0.203 34 K C 1.758 178.203 176.600 -0.257 0.000 1.052 34 K CA 1.188 57.376 56.287 -0.164 0.000 0.948 34 K CB -0.185 32.204 32.500 -0.185 0.000 0.728 34 K HN 0.324 nan 8.250 nan 0.000 0.448 35 V N 1.608 121.281 119.914 -0.402 0.000 2.346 35 V HA -0.130 3.955 4.120 -0.059 0.000 0.244 35 V C 1.064 176.815 176.094 -0.573 0.000 1.037 35 V CA 1.340 63.249 62.300 -0.652 0.000 1.029 35 V CB -0.140 31.055 31.823 -1.047 0.000 0.663 35 V HN 0.165 nan 8.190 nan 0.000 0.454 36 K N 2.820 122.907 120.400 -0.523 0.000 3.006 36 K HA 0.115 4.400 4.320 -0.059 0.000 0.262 36 K C 0.964 177.571 176.600 0.011 0.000 1.289 36 K CA -0.101 56.045 56.287 -0.235 0.000 1.245 36 K CB -0.673 31.573 32.500 -0.424 0.000 1.614 36 K HN 0.602 nan 8.250 nan 0.000 0.322 37 N N 0.626 119.318 118.700 -0.014 0.000 2.585 37 N HA -0.201 4.504 4.740 -0.059 0.000 0.188 37 N C 0.579 176.158 175.510 0.115 0.000 1.102 37 N CA 0.889 53.960 53.050 0.034 0.000 0.920 37 N CB -0.414 38.063 38.487 -0.017 0.000 0.963 37 N HN 0.502 nan 8.380 nan 0.000 0.447 38 N N -2.308 116.519 118.700 0.211 0.000 2.336 38 N HA 0.034 4.739 4.740 -0.059 0.000 0.189 38 N C -0.607 175.004 175.510 0.168 0.000 1.113 38 N CA -0.532 52.623 53.050 0.174 0.000 0.858 38 N CB -0.028 38.551 38.487 0.153 0.000 0.970 38 N HN 0.056 nan 8.380 nan 0.000 0.471 39 W N 1.443 122.769 121.300 0.045 0.000 2.647 39 W HA 0.413 5.038 4.660 -0.058 0.000 0.353 39 W C 0.039 176.589 176.519 0.052 0.000 1.080 39 W CA -0.973 56.415 57.345 0.072 0.000 1.208 39 W CB 0.897 30.419 29.460 0.103 0.000 1.396 39 W HN -0.124 nan 8.180 nan 0.000 0.573 40 E N 3.996 124.359 120.200 0.271 0.000 2.174 40 E HA 0.291 4.606 4.350 -0.059 0.000 0.282 40 E C -2.221 174.484 176.600 0.175 0.000 0.992 40 E CA -2.082 54.418 56.400 0.167 0.000 0.803 40 E CB 1.379 31.144 29.700 0.109 0.000 1.090 40 E HN -0.043 nan 8.360 nan 0.000 0.396 41 P HA 0.176 nan 4.420 nan 0.000 0.290 41 P C -1.007 176.330 177.300 0.062 0.000 1.276 41 P CA -0.480 62.678 63.100 0.098 0.000 0.808 41 P CB 1.442 33.184 31.700 0.070 0.000 0.966 42 V N 3.680 123.629 119.914 0.058 0.000 2.567 42 V HA 0.307 4.392 4.120 -0.059 0.000 0.298 42 V C -0.654 175.455 176.094 0.024 0.000 1.047 42 V CA -0.439 61.880 62.300 0.031 0.000 0.880 42 V CB 1.922 33.769 31.823 0.040 0.000 1.009 42 V HN 0.530 nan 8.190 nan 0.000 0.429 43 D N 3.777 124.169 120.400 -0.013 0.000 2.498 43 D HA 0.687 5.292 4.640 -0.059 0.000 0.247 43 D C -0.427 175.884 176.300 0.019 0.000 1.070 43 D CA -0.204 53.793 54.000 -0.006 0.000 0.842 43 D CB 3.135 43.825 40.800 -0.183 0.000 1.361 43 D HN 0.496 nan 8.370 nan 0.000 0.484 44 V N -0.800 119.180 119.914 0.110 0.000 3.141 44 V HA 0.899 4.984 4.120 -0.059 0.000 0.312 44 V C -1.357 174.869 176.094 0.220 0.000 1.157 44 V CA -0.826 61.505 62.300 0.050 0.000 1.041 44 V CB 1.847 33.638 31.823 -0.052 0.000 1.071 44 V HN 0.678 nan 8.190 nan 0.000 0.441 45 Y N -0.267 120.072 120.300 0.064 0.000 2.689 45 Y HA 0.860 5.346 4.550 -0.106 0.000 0.333 45 Y C -1.764 174.101 175.900 -0.059 0.000 1.208 45 Y CA -1.611 56.490 58.100 0.003 0.000 1.055 45 Y CB 1.484 39.968 38.460 0.040 0.000 1.304 45 Y HN 0.726 nan 8.280 nan 0.000 0.455 46 L N 1.697 122.957 121.223 0.061 0.000 2.354 46 L HA 0.615 4.920 4.340 -0.059 0.000 0.264 46 L C -0.821 176.079 176.870 0.051 0.000 1.008 46 L CA -0.901 53.937 54.840 -0.004 0.000 0.819 46 L CB 2.525 44.554 42.059 -0.050 0.000 1.339 46 L HN 0.774 nan 8.230 nan 0.000 0.420 47 E N 0.325 120.552 120.200 0.046 0.000 2.244 47 E HA 0.267 4.582 4.350 -0.059 0.000 0.266 47 E C -1.350 175.248 176.600 -0.003 0.000 0.914 47 E CA -0.857 55.558 56.400 0.026 0.000 0.794 47 E CB 2.019 31.762 29.700 0.071 0.000 1.210 47 E HN 0.553 nan 8.360 nan 0.000 0.414 48 D N 0.435 120.828 120.400 -0.011 0.000 2.440 48 D HA 0.006 4.611 4.640 -0.059 0.000 0.269 48 D C 0.361 176.662 176.300 0.001 0.000 1.249 48 D CA -0.310 53.687 54.000 -0.005 0.000 1.055 48 D CB 0.378 41.177 40.800 -0.002 0.000 1.104 48 D HN 0.202 nan 8.370 nan 0.000 0.561 49 D N -1.276 119.125 120.400 0.002 0.000 2.351 49 D HA -0.107 4.498 4.640 -0.059 0.000 0.216 49 D C 0.958 177.261 176.300 0.005 0.000 0.968 49 D CA 0.964 54.966 54.000 0.004 0.000 0.899 49 D CB 0.055 40.857 40.800 0.003 0.000 0.907 49 D HN 0.315 nan 8.370 nan 0.000 0.514 50 Q N -1.062 118.741 119.800 0.005 0.000 2.220 50 Q HA 0.320 4.625 4.340 -0.059 0.000 0.205 50 Q C 1.189 177.193 176.000 0.007 0.000 0.865 50 Q CA 0.277 56.084 55.803 0.006 0.000 0.960 50 Q CB 0.845 29.587 28.738 0.006 0.000 1.097 50 Q HN 0.209 nan 8.270 nan 0.000 0.493 51 G N -0.578 108.227 108.800 0.009 0.000 2.179 51 G HA2 -0.284 3.641 3.960 -0.059 0.000 0.260 51 G HA3 -0.284 3.641 3.960 -0.059 0.000 0.260 51 G C 0.283 175.185 174.900 0.003 0.000 0.977 51 G CA 0.102 45.210 45.100 0.014 0.000 0.641 51 G HN 0.586 nan 8.290 nan 0.000 0.533 52 A N -0.033 122.782 122.820 -0.009 0.000 2.316 52 A HA 0.747 5.032 4.320 -0.059 0.000 0.284 52 A C 0.671 178.209 177.584 -0.076 0.000 1.115 52 A CA -0.473 51.547 52.037 -0.030 0.000 0.812 52 A CB 0.456 19.452 19.000 -0.006 0.000 1.064 52 A HN 0.743 nan 8.150 nan 0.000 0.489 53 I N 2.205 122.675 120.570 -0.167 0.000 2.598 53 I HA -0.013 4.122 4.170 -0.059 0.000 0.284 53 I C 1.055 176.893 176.117 -0.465 0.000 1.140 53 I CA 0.594 61.668 61.300 -0.377 0.000 1.420 53 I CB 0.609 38.206 38.000 -0.672 0.000 1.387 53 I HN 0.765 nan 8.210 nan 0.000 0.553 54 I N 5.412 125.748 120.570 -0.390 0.000 4.323 54 I HA 0.368 4.503 4.170 -0.059 0.000 0.328 54 I C 0.494 176.494 176.117 -0.195 0.000 1.310 54 I CA 0.228 61.411 61.300 -0.194 0.000 1.186 54 I CB 0.451 38.417 38.000 -0.057 0.000 1.130 54 I HN 0.668 nan 8.210 nan 0.000 0.411 55 A N 0.784 123.376 122.820 -0.381 0.000 2.589 55 A HA 0.848 5.133 4.320 -0.059 0.000 0.296 55 A C -1.376 176.097 177.584 -0.185 0.000 1.062 55 A CA -0.003 51.940 52.037 -0.156 0.000 0.686 55 A CB 1.283 20.238 19.000 -0.074 0.000 1.282 55 A HN 0.227 nan 8.150 nan 0.000 0.404 56 A N 1.284 124.110 122.820 0.009 0.000 2.587 56 A HA 0.891 5.176 4.320 -0.059 0.000 0.293 56 A C -0.982 176.654 177.584 0.088 0.000 1.087 56 A CA -0.172 51.907 52.037 0.069 0.000 0.692 56 A CB 1.551 20.515 19.000 -0.060 0.000 1.291 56 A HN 1.832 nan 8.150 nan 0.000 0.407 57 M N 1.710 121.399 119.600 0.148 0.000 2.183 57 M HA 0.448 4.893 4.480 -0.059 0.000 0.277 57 M C -1.489 174.910 176.300 0.165 0.000 0.995 57 M CA -0.119 55.225 55.300 0.073 0.000 0.969 57 M CB 1.786 34.355 32.600 -0.052 0.000 1.659 57 M HN 0.580 nan 8.290 nan 0.000 0.462 58 S N 6.370 122.164 115.700 0.157 0.000 2.422 58 S HA 0.623 5.058 4.470 -0.059 0.000 0.298 58 S C -0.488 174.152 174.600 0.067 0.000 1.118 58 S CA -0.595 57.704 58.200 0.165 0.000 1.083 58 S CB 0.778 64.106 63.200 0.213 0.000 0.971 58 S HN 0.725 nan 8.310 nan 0.000 0.478 59 M N 3.392 123.031 119.600 0.065 0.000 2.537 59 M HA 0.573 5.018 4.480 -0.059 0.000 0.324 59 M C -0.973 175.388 176.300 0.102 0.000 1.187 59 M CA -0.564 54.767 55.300 0.053 0.000 0.993 59 M CB 1.264 33.895 32.600 0.052 0.000 1.666 59 M HN 0.339 nan 8.290 nan 0.000 0.461 60 L N 2.702 124.013 121.223 0.147 0.000 2.385 60 L HA 0.545 4.850 4.340 -0.059 0.000 0.273 60 L C -1.484 175.690 176.870 0.507 0.000 0.990 60 L CA -0.938 54.082 54.840 0.301 0.000 0.821 60 L CB 1.972 44.147 42.059 0.192 0.000 1.279 60 L HN 0.468 nan 8.230 nan 0.000 0.412 61 L N 2.567 124.073 121.223 0.472 0.000 2.282 61 L HA 0.763 5.068 4.340 -0.059 0.000 0.288 61 L C 0.496 177.498 176.870 0.221 0.000 1.033 61 L CA 0.055 55.102 54.840 0.345 0.000 0.807 61 L CB 1.594 43.758 42.059 0.175 0.000 1.209 61 L HN 0.598 nan 8.230 nan 0.000 0.423 62 G N 1.375 110.178 108.800 0.004 0.000 2.537 62 G HA2 0.528 4.453 3.960 -0.059 0.000 0.308 62 G HA3 0.528 4.453 3.960 -0.059 0.000 0.308 62 G C -1.072 173.714 174.900 -0.190 0.000 1.237 62 G CA -0.542 44.194 45.100 -0.607 0.000 0.968 62 G HN 0.439 nan 8.290 nan 0.000 0.481 63 D N -0.126 120.126 120.400 -0.247 0.000 2.358 63 D HA 0.506 5.111 4.640 -0.059 0.000 0.244 63 D C 0.724 177.002 176.300 -0.038 0.000 1.163 63 D CA 0.409 54.355 54.000 -0.090 0.000 0.945 63 D CB 1.742 42.480 40.800 -0.104 0.000 1.152 63 D HN 0.545 nan 8.370 nan 0.000 0.451 64 T N -3.033 111.523 114.554 0.004 0.000 2.804 64 T HA 0.482 4.797 4.350 -0.059 0.000 0.290 64 T C -2.363 172.317 174.700 -0.033 0.000 1.099 64 T CA -1.279 60.816 62.100 -0.008 0.000 1.011 64 T CB 1.363 70.248 68.868 0.029 0.000 1.291 64 T HN -0.070 nan 8.240 nan 0.000 0.523 65 P HA 0.187 nan 4.420 nan 0.000 0.245 65 P C 0.494 177.765 177.300 -0.047 0.000 1.212 65 P CA 0.316 63.385 63.100 -0.051 0.000 0.774 65 P CB -0.107 31.557 31.700 -0.060 0.000 0.999 66 T N -3.489 111.036 114.554 -0.049 0.000 2.870 66 T HA 0.221 4.536 4.350 -0.059 0.000 0.277 66 T C 0.769 175.466 174.700 -0.005 0.000 1.000 66 T CA -0.573 61.504 62.100 -0.039 0.000 0.982 66 T CB 0.898 69.723 68.868 -0.073 0.000 1.249 66 T HN -0.144 nan 8.240 nan 0.000 0.589 67 D N -0.830 119.575 120.400 0.008 0.000 2.363 67 D HA 0.071 4.676 4.640 -0.059 0.000 0.226 67 D C 0.278 176.612 176.300 0.057 0.000 1.020 67 D CA 0.256 54.272 54.000 0.026 0.000 0.892 67 D CB 0.009 40.823 40.800 0.023 0.000 0.900 67 D HN 0.193 nan 8.370 nan 0.000 0.531 68 K N 0.633 121.083 120.400 0.084 0.000 2.123 68 K HA 0.352 4.636 4.320 -0.059 0.000 0.248 68 K C 0.507 177.239 176.600 0.220 0.000 0.969 68 K CA -0.666 55.720 56.287 0.164 0.000 0.882 68 K CB 1.788 34.434 32.500 0.243 0.000 1.080 68 K HN -0.092 nan 8.250 nan 0.000 0.441 69 K N 0.899 121.443 120.400 0.240 0.000 2.095 69 K HA 0.337 4.622 4.320 -0.059 0.000 0.252 69 K C -0.368 176.455 176.600 0.372 0.000 0.977 69 K CA -0.677 55.754 56.287 0.241 0.000 0.900 69 K CB 0.718 33.307 32.500 0.149 0.000 1.060 69 K HN 0.417 nan 8.250 nan 0.000 0.449 70 F N 1.168 121.233 119.950 0.191 0.000 2.388 70 F HA 0.419 4.914 4.527 -0.054 0.000 0.358 70 F C -0.665 175.265 175.800 0.216 0.000 1.122 70 F CA -0.973 57.123 58.000 0.160 0.000 1.056 70 F CB 0.873 40.027 39.000 0.257 0.000 1.155 70 F HN 0.483 nan 8.300 nan 0.000 0.461 71 A N 6.476 129.103 122.820 -0.322 0.000 2.260 71 A HA 0.543 4.828 4.320 -0.059 0.000 0.308 71 A C -2.061 175.295 177.584 -0.380 0.000 1.254 71 A CA -0.399 51.522 52.037 -0.193 0.000 0.874 71 A CB 0.087 19.049 19.000 -0.063 0.000 1.153 71 A HN 0.757 nan 8.150 nan 0.000 0.527 72 Y N 2.118 122.222 120.300 -0.327 0.000 2.373 72 Y HA 0.563 5.079 4.550 -0.055 0.000 0.336 72 Y C -0.304 175.574 175.900 -0.036 0.000 0.979 72 Y CA -1.401 56.543 58.100 -0.261 0.000 1.080 72 Y CB 1.846 40.164 38.460 -0.236 0.000 1.190 72 Y HN 0.788 nan 8.280 nan 0.000 0.446 73 A N 4.610 127.283 122.820 -0.245 0.000 2.644 73 A HA 0.434 4.719 4.320 -0.059 0.000 0.343 73 A C -0.280 176.988 177.584 -0.527 0.000 1.324 73 A CA -0.474 51.395 52.037 -0.279 0.000 0.846 73 A CB -0.163 18.798 19.000 -0.065 0.000 1.128 73 A HN 0.661 nan 8.150 nan 0.000 0.484 74 S N 1.947 117.091 115.700 -0.927 0.000 2.555 74 S HA 0.156 4.591 4.470 -0.059 0.000 0.293 74 S C 0.824 175.221 174.600 -0.338 0.000 1.248 74 S CA 0.438 58.179 58.200 -0.765 0.000 1.096 74 S CB -0.477 62.407 63.200 -0.527 0.000 0.881 74 S HN 0.697 nan 8.310 nan 0.000 0.498 75 K N 1.459 121.743 120.400 -0.194 0.000 3.130 75 K HA -0.184 4.101 4.320 -0.059 0.000 0.282 75 K C 0.533 177.041 176.600 -0.153 0.000 1.145 75 K CA 0.749 56.932 56.287 -0.174 0.000 0.831 75 K CB -2.021 30.317 32.500 -0.270 0.000 1.226 75 K HN 0.726 nan 8.250 nan 0.000 0.478 76 G N 0.761 109.496 108.800 -0.109 0.000 2.705 76 G HA2 0.614 4.539 3.960 -0.059 0.000 0.299 76 G HA3 0.614 4.539 3.960 -0.059 0.000 0.299 76 G C -2.661 172.200 174.900 -0.065 0.000 1.315 76 G CA -1.117 43.924 45.100 -0.098 0.000 1.045 76 G HN -0.105 nan 8.290 nan 0.000 0.517 77 P HA 0.288 nan 4.420 nan 0.000 0.282 77 P C -0.591 176.640 177.300 -0.116 0.000 1.287 77 P CA -0.394 62.593 63.100 -0.188 0.000 0.792 77 P CB 1.446 32.968 31.700 -0.297 0.000 1.163 78 V N 2.220 122.111 119.914 -0.039 0.000 2.320 78 V HA 0.393 4.478 4.120 -0.059 0.000 0.265 78 V C 0.574 176.700 176.094 0.054 0.000 1.048 78 V CA 0.385 62.699 62.300 0.024 0.000 0.865 78 V CB -0.904 30.965 31.823 0.075 0.000 1.043 78 V HN 0.706 nan 8.190 nan 0.000 0.474 79 M N 1.818 121.306 119.600 -0.187 0.000 3.417 79 M HA 0.427 4.872 4.480 -0.059 0.000 0.309 79 M C -1.805 173.882 176.300 -1.021 0.000 1.072 79 M CA -0.820 54.252 55.300 -0.380 0.000 0.882 79 M CB 1.303 33.796 32.600 -0.177 0.000 1.786 79 M HN 0.235 nan 8.290 nan 0.000 0.556 80 D N 1.403 121.264 120.400 -0.898 0.000 2.422 80 D HA 0.416 5.021 4.640 -0.059 0.000 0.227 80 D C 0.707 176.772 176.300 -0.392 0.000 1.190 80 D CA -0.159 53.376 54.000 -0.776 0.000 0.905 80 D CB 1.285 41.846 40.800 -0.397 0.000 1.034 80 D HN 0.509 nan 8.370 nan 0.000 0.507 81 V N 3.273 122.992 119.914 -0.326 0.000 2.867 81 V HA -0.225 3.860 4.120 -0.059 0.000 0.260 81 V C 2.474 178.523 176.094 -0.074 0.000 1.099 81 V CA 2.181 64.403 62.300 -0.130 0.000 1.122 81 V CB -1.029 30.804 31.823 0.017 0.000 0.708 81 V HN 0.750 nan 8.190 nan 0.000 0.490 82 T N -2.486 111.893 114.554 -0.291 0.000 3.072 82 T HA -0.109 4.206 4.350 -0.059 0.000 0.266 82 T C 0.977 175.587 174.700 -0.151 0.000 1.127 82 T CA 0.773 62.636 62.100 -0.394 0.000 1.107 82 T CB -0.337 68.207 68.868 -0.539 0.000 0.910 82 T HN 0.404 nan 8.240 nan 0.000 0.513 83 D N 1.680 122.004 120.400 -0.126 0.000 2.619 83 D HA 0.191 4.796 4.640 -0.059 0.000 0.224 83 D C 1.278 177.546 176.300 -0.053 0.000 1.133 83 D CA -0.434 53.520 54.000 -0.078 0.000 1.017 83 D CB 0.217 40.966 40.800 -0.086 0.000 1.077 83 D HN 0.106 nan 8.370 nan 0.000 0.503 84 V N 2.110 121.995 119.914 -0.049 0.000 2.469 84 V HA -0.217 3.868 4.120 -0.059 0.000 0.251 84 V C 1.824 177.898 176.094 -0.034 0.000 1.064 84 V CA 1.474 63.712 62.300 -0.105 0.000 1.066 84 V CB -0.242 31.363 31.823 -0.364 0.000 0.667 84 V HN 0.412 nan 8.190 nan 0.000 0.461 85 D N -0.087 120.334 120.400 0.035 0.000 2.117 85 D HA -0.121 4.484 4.640 -0.059 0.000 0.198 85 D C 2.002 178.334 176.300 0.054 0.000 0.982 85 D CA 1.054 55.113 54.000 0.099 0.000 0.828 85 D CB -0.169 40.686 40.800 0.091 0.000 0.967 85 D HN 0.382 nan 8.370 nan 0.000 0.464 86 L N 0.844 122.074 121.223 0.012 0.000 2.093 86 L HA -0.077 4.228 4.340 -0.059 0.000 0.208 86 L C 2.114 178.972 176.870 -0.020 0.000 1.085 86 L CA 1.136 55.969 54.840 -0.011 0.000 0.755 86 L CB -0.698 41.340 42.059 -0.034 0.000 0.904 86 L HN -0.021 nan 8.230 nan 0.000 0.435 87 L N -0.399 120.809 121.223 -0.026 0.000 2.042 87 L HA -0.216 4.089 4.340 -0.059 0.000 0.210 87 L C 2.041 178.936 176.870 0.041 0.000 1.076 87 L CA 1.963 56.776 54.840 -0.044 0.000 0.749 87 L CB -0.997 41.029 42.059 -0.055 0.000 0.893 87 L HN 0.296 nan 8.230 nan 0.000 0.432 88 D N -0.377 120.098 120.400 0.126 0.000 2.123 88 D HA -0.188 4.417 4.640 -0.059 0.000 0.196 88 D C 2.329 178.681 176.300 0.086 0.000 0.992 88 D CA 1.351 55.460 54.000 0.182 0.000 0.833 88 D CB -0.115 40.809 40.800 0.207 0.000 0.954 88 D HN 0.408 nan 8.370 nan 0.000 0.455 89 R N -0.183 120.343 120.500 0.043 0.000 2.092 89 R HA -0.067 4.238 4.340 -0.059 0.000 0.231 89 R C 2.245 178.534 176.300 -0.018 0.000 1.119 89 R CA 0.434 56.539 56.100 0.008 0.000 0.970 89 R CB -0.327 29.971 30.300 -0.003 0.000 0.864 89 R HN 0.136 nan 8.270 nan 0.000 0.440 90 L N 0.583 121.785 121.223 -0.035 0.000 2.056 90 L HA -0.101 4.203 4.340 -0.059 0.000 0.207 90 L C 1.983 178.817 176.870 -0.061 0.000 1.078 90 L CA 1.518 56.318 54.840 -0.067 0.000 0.749 90 L CB -0.207 41.790 42.059 -0.104 0.000 0.901 90 L HN -0.105 nan 8.230 nan 0.000 0.433 91 V N -0.067 119.827 119.914 -0.032 0.000 2.407 91 V HA -0.257 3.828 4.120 -0.059 0.000 0.248 91 V C 2.244 178.352 176.094 0.024 0.000 1.055 91 V CA 1.783 64.092 62.300 0.016 0.000 1.049 91 V CB -0.835 31.084 31.823 0.161 0.000 0.662 91 V HN 0.455 nan 8.190 nan 0.000 0.455 92 D N -0.169 120.241 120.400 0.016 0.000 2.123 92 D HA -0.151 4.454 4.640 -0.059 0.000 0.196 92 D C 2.267 178.555 176.300 -0.019 0.000 0.992 92 D CA 1.090 55.090 54.000 0.001 0.000 0.833 92 D CB -0.136 40.662 40.800 -0.004 0.000 0.954 92 D HN 0.400 nan 8.370 nan 0.000 0.455 93 E N 0.758 120.934 120.200 -0.040 0.000 2.077 93 E HA -0.116 4.199 4.350 -0.059 0.000 0.193 93 E C 2.101 178.670 176.600 -0.052 0.000 0.989 93 E CA 0.812 57.172 56.400 -0.066 0.000 0.800 93 E CB -0.298 29.337 29.700 -0.107 0.000 0.746 93 E HN 0.223 nan 8.360 nan 0.000 0.452 94 A N 0.969 123.767 122.820 -0.036 0.000 1.902 94 A HA -0.131 4.154 4.320 -0.059 0.000 0.217 94 A C 2.627 180.210 177.584 -0.001 0.000 1.181 94 A CA 1.454 53.481 52.037 -0.018 0.000 0.623 94 A CB -0.677 18.315 19.000 -0.013 0.000 0.818 94 A HN 0.138 nan 8.150 nan 0.000 0.443 95 V N 0.244 120.162 119.914 0.007 0.000 2.343 95 V HA -0.286 3.799 4.120 -0.059 0.000 0.247 95 V C 2.432 178.528 176.094 0.003 0.000 1.051 95 V CA 2.381 64.688 62.300 0.012 0.000 1.036 95 V CB -0.696 31.134 31.823 0.013 0.000 0.654 95 V HN 0.554 nan 8.190 nan 0.000 0.451 96 K N 0.353 120.747 120.400 -0.009 0.000 2.057 96 K HA -0.080 4.205 4.320 -0.059 0.000 0.206 96 K C 2.277 178.869 176.600 -0.012 0.000 1.050 96 K CA 1.424 57.702 56.287 -0.014 0.000 0.935 96 K CB -0.392 32.092 32.500 -0.026 0.000 0.715 96 K HN 0.471 nan 8.250 nan 0.000 0.439 97 A N 1.233 124.043 122.820 -0.017 0.000 2.015 97 A HA -0.071 4.214 4.320 -0.059 0.000 0.219 97 A C 2.007 179.594 177.584 0.004 0.000 1.163 97 A CA 1.043 53.072 52.037 -0.014 0.000 0.646 97 A CB -0.468 18.519 19.000 -0.022 0.000 0.806 97 A HN 0.154 nan 8.150 nan 0.000 0.448 98 L N -1.309 119.921 121.223 0.012 0.000 2.291 98 L HA -0.083 4.222 4.340 -0.059 0.000 0.214 98 L C 0.882 177.768 176.870 0.026 0.000 1.120 98 L CA 0.851 55.705 54.840 0.025 0.000 0.799 98 L CB -0.489 41.587 42.059 0.029 0.000 0.925 98 L HN 0.451 nan 8.230 nan 0.000 0.446 99 D N 0.484 120.894 120.400 0.018 0.000 2.737 99 D HA -0.207 4.398 4.640 -0.059 0.000 0.233 99 D C 1.092 177.408 176.300 0.027 0.000 1.155 99 D CA 0.918 54.929 54.000 0.018 0.000 0.667 99 D CB -0.972 39.837 40.800 0.016 0.000 1.060 99 D HN 0.572 nan 8.370 nan 0.000 0.427 100 G N -0.536 108.284 108.800 0.032 0.000 2.155 100 G HA2 -0.426 3.499 3.960 -0.059 0.000 0.257 100 G HA3 -0.426 3.499 3.960 -0.059 0.000 0.257 100 G C 1.126 176.061 174.900 0.058 0.000 0.983 100 G CA 0.634 45.759 45.100 0.043 0.000 0.676 100 G HN 0.570 nan 8.290 nan 0.000 0.528 101 R N -0.103 120.432 120.500 0.060 0.000 2.246 101 R HA 0.466 4.771 4.340 -0.059 0.000 0.199 101 R C 1.367 177.731 176.300 0.106 0.000 0.984 101 R CA 0.916 57.060 56.100 0.073 0.000 1.015 101 R CB 0.303 30.640 30.300 0.061 0.000 0.930 101 R HN 0.589 nan 8.270 nan 0.000 0.475 102 A N 0.255 123.138 122.820 0.105 0.000 2.337 102 A HA 0.317 4.602 4.320 -0.059 0.000 0.331 102 A C 0.080 177.764 177.584 0.167 0.000 1.137 102 A CA -0.759 51.357 52.037 0.133 0.000 0.807 102 A CB 0.541 19.574 19.000 0.055 0.000 1.250 102 A HN 0.360 nan 8.150 nan 0.000 0.468 103 Y N 0.723 121.116 120.300 0.156 0.000 2.523 103 Y HA 0.523 5.039 4.550 -0.056 0.000 0.279 103 Y C 0.091 176.105 175.900 0.191 0.000 1.139 103 Y CA 0.110 58.309 58.100 0.167 0.000 1.296 103 Y CB -0.047 38.530 38.460 0.195 0.000 1.045 103 Y HN 0.546 nan 8.280 nan 0.000 0.538 104 V N 1.106 120.807 119.914 -0.355 0.000 3.177 104 V HA 0.453 4.537 4.120 -0.059 0.000 0.287 104 V C -2.226 173.755 176.094 -0.188 0.000 1.465 104 V CA -1.237 60.907 62.300 -0.260 0.000 1.020 104 V CB 2.162 33.826 31.823 -0.265 0.000 1.152 104 V HN 0.153 nan 8.190 nan 0.000 0.448 105 L N 5.619 126.812 121.223 -0.050 0.000 2.316 105 L HA 0.743 5.048 4.340 -0.059 0.000 0.280 105 L C -0.478 176.455 176.870 0.105 0.000 1.006 105 L CA -0.067 54.791 54.840 0.030 0.000 0.836 105 L CB 1.281 43.419 42.059 0.132 0.000 1.221 105 L HN 0.816 nan 8.230 nan 0.000 0.418 106 R N 5.073 125.616 120.500 0.072 0.000 2.514 106 R HA 0.746 5.051 4.340 -0.059 0.000 0.301 106 R C -1.827 174.658 176.300 0.308 0.000 0.962 106 R CA -0.550 55.621 56.100 0.118 0.000 0.882 106 R CB 1.112 31.523 30.300 0.185 0.000 1.143 106 R HN 0.620 nan 8.270 nan 0.000 0.452 107 F N 1.327 121.348 119.950 0.119 0.000 2.569 107 F HA 0.408 4.909 4.527 -0.043 0.000 0.312 107 F C -1.358 174.485 175.800 0.072 0.000 1.109 107 F CA -1.547 56.486 58.000 0.056 0.000 0.919 107 F CB 1.750 40.727 39.000 -0.039 0.000 1.211 107 F HN 0.421 nan 8.300 nan 0.000 0.446 108 D N 1.724 122.253 120.400 0.214 0.000 2.456 108 D HA 0.274 4.879 4.640 -0.059 0.000 0.287 108 D C -3.138 173.197 176.300 0.058 0.000 1.186 108 D CA -1.967 52.114 54.000 0.134 0.000 0.916 108 D CB 0.847 41.768 40.800 0.202 0.000 1.029 108 D HN 0.284 nan 8.370 nan 0.000 0.498 109 P HA 0.082 nan 4.420 nan 0.000 0.271 109 P C -0.194 176.962 177.300 -0.241 0.000 1.218 109 P CA -0.177 62.888 63.100 -0.058 0.000 0.780 109 P CB 1.215 32.931 31.700 0.025 0.000 0.901 110 E N 0.869 120.799 120.200 -0.451 0.000 2.148 110 E HA 0.220 4.535 4.350 -0.059 0.000 0.308 110 E C -0.282 175.918 176.600 -0.667 0.000 1.278 110 E CA -0.273 55.500 56.400 -1.044 0.000 1.368 110 E CB 0.181 29.329 29.700 -0.921 0.000 1.229 110 E HN 0.145 nan 8.360 nan 0.000 0.494 111 V N 0.917 120.621 119.914 -0.350 0.000 2.604 111 V HA 0.594 4.679 4.120 -0.059 0.000 0.305 111 V C -0.323 175.860 176.094 0.149 0.000 1.043 111 V CA -0.765 61.493 62.300 -0.069 0.000 0.888 111 V CB 1.649 33.459 31.823 -0.021 0.000 0.995 111 V HN 0.494 nan 8.190 nan 0.000 0.429 112 A N 5.456 128.382 122.820 0.177 0.000 2.531 112 A HA 0.294 4.579 4.320 -0.059 0.000 0.236 112 A C -0.434 177.301 177.584 0.253 0.000 1.062 112 A CA 0.218 52.408 52.037 0.255 0.000 0.760 112 A CB -0.202 18.888 19.000 0.151 0.000 0.995 112 A HN 1.272 nan 8.150 nan 0.000 0.501 113 Y N 2.550 122.968 120.300 0.197 0.000 2.397 113 Y HA 0.422 4.938 4.550 -0.057 0.000 0.335 113 Y C 0.567 176.555 175.900 0.147 0.000 1.213 113 Y CA 0.922 59.128 58.100 0.177 0.000 1.391 113 Y CB 0.684 39.214 38.460 0.117 0.000 1.293 113 Y HN 1.016 nan 8.280 nan 0.000 0.557 114 S N 3.089 118.246 115.700 -0.904 0.000 2.542 114 S HA 0.217 4.652 4.470 -0.059 0.000 0.276 114 S C -0.523 173.668 174.600 -0.681 0.000 1.148 114 S CA -0.876 57.030 58.200 -0.490 0.000 0.886 114 S CB 1.292 64.416 63.200 -0.126 0.000 1.109 114 S HN 0.698 nan 8.310 nan 0.000 0.458 115 D N 1.466 121.714 120.400 -0.254 0.000 2.117 115 D HA -0.122 4.483 4.640 -0.059 0.000 0.197 115 D C 1.788 178.045 176.300 -0.072 0.000 0.987 115 D CA 1.486 55.432 54.000 -0.091 0.000 0.829 115 D CB -0.063 40.774 40.800 0.061 0.000 0.961 115 D HN 0.761 nan 8.370 nan 0.000 0.460 116 E N 0.511 120.690 120.200 -0.035 0.000 2.038 116 E HA -0.203 4.112 4.350 -0.059 0.000 0.195 116 E C 2.132 178.775 176.600 0.071 0.000 1.000 116 E CA 0.839 57.251 56.400 0.020 0.000 0.803 116 E CB -0.631 29.084 29.700 0.024 0.000 0.750 116 E HN 0.398 nan 8.360 nan 0.000 0.448 117 F N 1.128 120.987 119.950 -0.151 0.000 2.146 117 F HA -0.224 4.266 4.527 -0.062 0.000 0.298 117 F C 2.350 178.073 175.800 -0.129 0.000 1.096 117 F CA 1.415 59.331 58.000 -0.140 0.000 1.275 117 F CB -0.112 38.786 39.000 -0.170 0.000 1.008 117 F HN 0.132 nan 8.300 nan 0.000 0.480 118 N N -0.153 118.409 118.700 -0.231 0.000 2.104 118 N HA -0.181 4.524 4.740 -0.059 0.000 0.190 118 N C 1.572 177.012 175.510 -0.118 0.000 1.024 118 N CA 2.281 55.185 53.050 -0.245 0.000 0.853 118 N CB -0.450 37.951 38.487 -0.144 0.000 1.008 118 N HN 0.166 nan 8.380 nan 0.000 0.424 119 T N -1.139 113.388 114.554 -0.044 0.000 2.777 119 T HA -0.069 4.246 4.350 -0.059 0.000 0.266 119 T C 1.723 176.448 174.700 0.042 0.000 1.040 119 T CA 1.637 63.744 62.100 0.012 0.000 1.141 119 T CB -0.638 68.249 68.868 0.031 0.000 0.868 119 T HN 0.305 nan 8.240 nan 0.000 0.444 120 T N 2.587 117.174 114.554 0.055 0.000 2.708 120 T HA 0.014 4.329 4.350 -0.059 0.000 0.266 120 T C 1.982 176.760 174.700 0.131 0.000 1.037 120 T CA 0.918 63.095 62.100 0.128 0.000 1.146 120 T CB -0.491 68.467 68.868 0.150 0.000 0.865 120 T HN 0.241 nan 8.240 nan 0.000 0.435 121 L N 0.695 121.889 121.223 -0.049 0.000 2.042 121 L HA -0.181 4.124 4.340 -0.059 0.000 0.210 121 L C 2.925 179.903 176.870 0.180 0.000 1.076 121 L CA 1.501 56.330 54.840 -0.018 0.000 0.749 121 L CB -0.603 41.254 42.059 -0.337 0.000 0.893 121 L HN 0.333 nan 8.230 nan 0.000 0.432 122 Q N -0.383 119.465 119.800 0.080 0.000 2.124 122 Q HA -0.211 4.094 4.340 -0.059 0.000 0.202 122 Q C 1.781 177.838 176.000 0.095 0.000 0.977 122 Q CA 1.417 57.270 55.803 0.082 0.000 0.850 122 Q CB -0.138 28.626 28.738 0.044 0.000 0.901 122 Q HN 0.458 nan 8.270 nan 0.000 0.429 123 D N -0.107 120.367 120.400 0.123 0.000 2.218 123 D HA -0.132 4.473 4.640 -0.059 0.000 0.204 123 D C 1.191 177.533 176.300 0.070 0.000 0.976 123 D CA 1.091 55.149 54.000 0.096 0.000 0.853 123 D CB -0.103 40.769 40.800 0.120 0.000 0.939 123 D HN 0.407 nan 8.370 nan 0.000 0.481 124 H N -1.051 118.049 119.070 0.050 0.000 2.533 124 H HA 0.225 4.746 4.556 -0.059 0.000 0.271 124 H C 1.309 176.539 175.328 -0.163 0.000 1.000 124 H CA 0.530 56.587 56.048 0.016 0.000 1.149 124 H CB 0.781 30.645 29.762 0.170 0.000 1.375 124 H HN 0.207 nan 8.280 nan 0.000 0.582 125 G N 0.519 109.293 108.800 -0.044 0.000 2.176 125 G HA2 -0.265 3.659 3.960 -0.059 0.000 0.232 125 G HA3 -0.265 3.659 3.960 -0.059 0.000 0.232 125 G C -0.257 174.508 174.900 -0.224 0.000 0.986 125 G CA -0.287 44.710 45.100 -0.171 0.000 0.643 125 G HN 0.340 nan 8.290 nan 0.000 0.522 126 Y N -0.187 120.110 120.300 -0.005 0.000 2.301 126 Y HA 0.530 5.042 4.550 -0.062 0.000 0.328 126 Y C 0.891 176.745 175.900 -0.077 0.000 1.242 126 Y CA -0.686 57.378 58.100 -0.060 0.000 1.323 126 Y CB 1.406 39.815 38.460 -0.085 0.000 1.266 126 Y HN 0.031 nan 8.280 nan 0.000 0.527 127 V N 2.145 122.099 119.914 0.067 0.000 2.398 127 V HA 0.341 4.426 4.120 -0.059 0.000 0.286 127 V C -0.095 176.024 176.094 0.041 0.000 1.026 127 V CA -0.802 61.524 62.300 0.044 0.000 0.868 127 V CB 1.325 33.169 31.823 0.035 0.000 0.982 127 V HN 0.900 nan 8.190 nan 0.000 0.443 128 T N 2.990 117.563 114.554 0.032 0.000 2.895 128 T HA 0.686 5.001 4.350 -0.059 0.000 0.283 128 T C -0.392 174.338 174.700 0.049 0.000 1.014 128 T CA -0.960 61.142 62.100 0.005 0.000 1.037 128 T CB 1.397 70.248 68.868 -0.028 0.000 1.006 128 T HN 0.598 nan 8.240 nan 0.000 0.468 129 R N 3.092 123.621 120.500 0.048 0.000 2.371 129 R HA 0.450 4.755 4.340 -0.059 0.000 0.312 129 R C 0.281 176.615 176.300 0.057 0.000 0.980 129 R CA -0.689 55.447 56.100 0.059 0.000 0.867 129 R CB 0.853 31.196 30.300 0.071 0.000 1.163 129 R HN 0.930 nan 8.270 nan 0.000 0.492 130 N N 1.491 120.217 118.700 0.045 0.000 2.611 130 N HA 0.045 4.750 4.740 -0.059 0.000 0.180 130 N C 0.749 176.225 175.510 -0.057 0.000 1.769 130 N CA -0.677 52.380 53.050 0.011 0.000 1.349 130 N CB 0.403 38.921 38.487 0.053 0.000 0.860 130 N HN 0.107 nan 8.380 nan 0.000 0.711 131 R N 1.268 121.682 120.500 -0.143 0.000 2.237 131 R HA 0.044 4.349 4.340 -0.059 0.000 0.219 131 R C 1.307 177.568 176.300 -0.066 0.000 1.080 131 R CA 1.384 57.394 56.100 -0.150 0.000 0.995 131 R CB -0.456 29.697 30.300 -0.246 0.000 0.875 131 R HN 0.528 nan 8.270 nan 0.000 0.462 132 N N 0.490 119.173 118.700 -0.029 0.000 2.412 132 N HA -0.047 4.658 4.740 -0.059 0.000 0.184 132 N C 0.639 176.144 175.510 -0.009 0.000 1.101 132 N CA 0.395 53.440 53.050 -0.009 0.000 0.881 132 N CB 0.075 38.569 38.487 0.012 0.000 0.969 132 N HN 0.065 nan 8.380 nan 0.000 0.459 133 V N -3.001 116.910 119.914 -0.006 0.000 3.096 133 V HA 0.863 4.948 4.120 -0.059 0.000 0.319 133 V C 0.467 176.567 176.094 0.010 0.000 1.103 133 V CA -1.443 60.859 62.300 0.002 0.000 1.016 133 V CB 0.980 32.813 31.823 0.017 0.000 1.090 133 V HN 0.201 nan 8.190 nan 0.000 0.449 134 A N 0.903 123.743 122.820 0.033 0.000 2.520 134 A HA 0.197 4.482 4.320 -0.059 0.000 0.235 134 A C 0.895 178.496 177.584 0.030 0.000 1.065 134 A CA 0.364 52.426 52.037 0.041 0.000 0.764 134 A CB -0.295 18.756 19.000 0.085 0.000 1.002 134 A HN 0.981 nan 8.150 nan 0.000 0.502 135 D N 0.315 120.725 120.400 0.016 0.000 2.224 135 D HA 0.220 4.825 4.640 -0.059 0.000 0.205 135 D C 0.777 177.087 176.300 0.018 0.000 0.965 135 D CA 1.934 55.940 54.000 0.009 0.000 0.852 135 D CB 0.088 40.887 40.800 -0.001 0.000 0.947 135 D HN 0.757 nan 8.370 nan 0.000 0.494 136 A N -1.318 121.514 122.820 0.020 0.000 2.602 136 A HA 0.684 4.969 4.320 -0.059 0.000 0.290 136 A C 0.132 177.719 177.584 0.004 0.000 1.114 136 A CA 0.000 52.047 52.037 0.015 0.000 0.683 136 A CB 1.485 20.492 19.000 0.012 0.000 1.281 136 A HN 0.308 nan 8.150 nan 0.000 0.416 137 G N -0.923 107.869 108.800 -0.014 0.000 2.566 137 G HA2 0.176 4.101 3.960 -0.059 0.000 0.599 137 G HA3 0.176 4.101 3.960 -0.059 0.000 0.599 137 G C 0.644 175.493 174.900 -0.085 0.000 1.292 137 G CA 0.498 45.563 45.100 -0.058 0.000 0.922 137 G HN 2.273 nan 8.290 nan 0.000 0.514 138 M N -1.170 118.320 119.600 -0.184 0.000 2.539 138 M HA 0.149 4.593 4.480 -0.059 0.000 0.261 138 M C 1.534 177.747 176.300 -0.145 0.000 1.069 138 M CA 2.349 57.530 55.300 -0.199 0.000 1.081 138 M CB -0.348 32.086 32.600 -0.277 0.000 1.412 138 M HN 0.584 nan 8.290 nan 0.000 0.482 139 H N 0.348 119.399 119.070 -0.032 0.000 2.648 139 H HA 0.505 5.025 4.556 -0.059 0.000 0.265 139 H C 1.108 176.424 175.328 -0.020 0.000 0.961 139 H CA -0.352 55.676 56.048 -0.034 0.000 1.185 139 H CB 0.396 30.139 29.762 -0.031 0.000 1.449 139 H HN 0.514 nan 8.280 nan 0.000 0.523 140 A N 1.440 124.314 122.820 0.089 0.000 2.366 140 A HA 0.183 4.468 4.320 -0.059 0.000 0.250 140 A C 0.800 178.416 177.584 0.053 0.000 1.099 140 A CA -0.159 51.914 52.037 0.060 0.000 0.794 140 A CB 0.018 19.042 19.000 0.040 0.000 1.056 140 A HN 0.381 nan 8.150 nan 0.000 0.499 141 T N -0.657 113.931 114.554 0.057 0.000 2.900 141 T HA 0.311 4.626 4.350 -0.059 0.000 0.307 141 T C 1.238 175.979 174.700 0.069 0.000 1.065 141 T CA 0.051 62.192 62.100 0.068 0.000 1.105 141 T CB 0.149 69.067 68.868 0.083 0.000 0.979 141 T HN 0.362 nan 8.240 nan 0.000 0.544 142 I N 0.138 120.749 120.570 0.069 0.000 2.179 142 I HA -0.102 4.033 4.170 -0.059 0.000 0.242 142 I C 1.376 177.570 176.117 0.129 0.000 1.088 142 I CA 1.195 62.539 61.300 0.072 0.000 1.357 142 I CB -0.218 37.790 38.000 0.012 0.000 1.051 142 I HN 0.581 nan 8.210 nan 0.000 0.409 143 Q N 1.996 121.895 119.800 0.164 0.000 2.230 143 Q HA 0.350 4.655 4.340 -0.059 0.000 0.253 143 Q C -2.253 173.828 176.000 0.135 0.000 0.919 143 Q CA -2.235 53.672 55.803 0.174 0.000 0.908 143 Q CB 0.721 29.582 28.738 0.205 0.000 1.245 143 Q HN 0.078 nan 8.270 nan 0.000 0.437 144 P HA 0.175 nan 4.420 nan 0.000 0.271 144 P C -0.033 177.305 177.300 0.065 0.000 1.216 144 P CA -0.038 63.109 63.100 0.077 0.000 0.771 144 P CB 1.024 32.765 31.700 0.068 0.000 0.864 145 R N 1.622 122.142 120.500 0.034 0.000 2.200 145 R HA 0.156 4.460 4.340 -0.059 0.000 0.208 145 R C 0.670 176.869 176.300 -0.169 0.000 1.033 145 R CA 0.407 56.510 56.100 0.005 0.000 1.000 145 R CB -0.084 30.236 30.300 0.033 0.000 0.906 145 R HN 0.461 nan 8.270 nan 0.000 0.462 146 L N 2.271 123.421 121.223 -0.121 0.000 2.257 146 L HA 0.240 4.545 4.340 -0.059 0.000 0.290 146 L C -0.924 175.864 176.870 -0.136 0.000 1.044 146 L CA -0.374 54.378 54.840 -0.147 0.000 0.810 146 L CB 1.189 43.210 42.059 -0.064 0.000 1.193 146 L HN 0.049 nan 8.230 nan 0.000 0.425 147 N N 3.551 122.114 118.700 -0.228 0.000 2.225 147 N HA 0.491 5.196 4.740 -0.059 0.000 0.298 147 N C -0.897 174.581 175.510 -0.054 0.000 1.076 147 N CA -0.710 52.260 53.050 -0.133 0.000 0.792 147 N CB 1.935 40.298 38.487 -0.207 0.000 1.498 147 N HN 0.362 nan 8.380 nan 0.000 0.474 148 M N 2.079 121.698 119.600 0.032 0.000 2.201 148 M HA 0.289 4.734 4.480 -0.059 0.000 0.345 148 M C -0.939 175.387 176.300 0.043 0.000 1.352 148 M CA -0.445 54.897 55.300 0.071 0.000 1.218 148 M CB -0.108 32.563 32.600 0.118 0.000 1.512 148 M HN 0.225 nan 8.290 nan 0.000 0.447 149 V N 5.128 125.068 119.914 0.042 0.000 2.417 149 V HA 0.402 4.487 4.120 -0.059 0.000 0.291 149 V C -0.348 175.793 176.094 0.080 0.000 1.024 149 V CA -0.966 61.357 62.300 0.039 0.000 0.861 149 V CB 2.131 33.978 31.823 0.040 0.000 0.985 149 V HN 0.673 nan 8.190 nan 0.000 0.436 150 L N 4.201 125.488 121.223 0.107 0.000 2.257 150 L HA 0.539 4.844 4.340 -0.059 0.000 0.290 150 L C -0.060 176.882 176.870 0.121 0.000 1.044 150 L CA 0.225 55.150 54.840 0.141 0.000 0.810 150 L CB 1.002 43.191 42.059 0.217 0.000 1.193 150 L HN 0.649 nan 8.230 nan 0.000 0.425 151 D N 4.824 125.293 120.400 0.115 0.000 2.441 151 D HA 0.115 4.720 4.640 -0.059 0.000 0.221 151 D C 1.067 177.452 176.300 0.142 0.000 1.156 151 D CA 0.020 54.078 54.000 0.098 0.000 0.896 151 D CB 0.542 41.385 40.800 0.071 0.000 1.028 151 D HN 0.680 nan 8.370 nan 0.000 0.509 152 L N 2.427 123.718 121.223 0.114 0.000 2.362 152 L HA -0.116 4.189 4.340 -0.059 0.000 0.219 152 L C 2.378 179.331 176.870 0.138 0.000 1.134 152 L CA 1.171 56.089 54.840 0.130 0.000 0.807 152 L CB -0.492 41.597 42.059 0.051 0.000 0.927 152 L HN 0.432 nan 8.230 nan 0.000 0.447 153 T N -3.765 110.831 114.554 0.069 0.000 3.072 153 T HA -0.121 4.194 4.350 -0.059 0.000 0.266 153 T C 1.600 176.293 174.700 -0.011 0.000 1.127 153 T CA 0.595 62.708 62.100 0.021 0.000 1.107 153 T CB -0.157 68.704 68.868 -0.012 0.000 0.910 153 T HN 0.306 nan 8.240 nan 0.000 0.513 154 K N 0.037 120.433 120.400 -0.007 0.000 2.432 154 K HA 0.160 4.444 4.320 -0.059 0.000 0.196 154 K C -0.461 175.821 176.600 -0.530 0.000 1.038 154 K CA 0.476 56.611 56.287 -0.252 0.000 0.986 154 K CB 0.077 32.389 32.500 -0.312 0.000 0.782 154 K HN 0.447 nan 8.250 nan 0.000 0.485 155 F N 1.003 120.915 119.950 -0.063 0.000 2.523 155 F HA 0.219 4.711 4.527 -0.059 0.000 0.322 155 F C -1.692 174.075 175.800 -0.055 0.000 1.361 155 F CA -2.325 55.635 58.000 -0.067 0.000 1.151 155 F CB 1.051 39.996 39.000 -0.092 0.000 1.391 155 F HN -0.127 nan 8.300 nan 0.000 0.566 156 P HA -0.190 nan 4.420 nan 0.000 0.216 156 P C 0.310 177.629 177.300 0.031 0.000 1.150 156 P CA 1.650 64.765 63.100 0.024 0.000 0.843 156 P CB 0.397 32.089 31.700 -0.013 0.000 0.787 157 D N -0.705 119.719 120.400 0.040 0.000 2.340 157 D HA 0.235 4.840 4.640 -0.059 0.000 0.217 157 D C 0.619 176.942 176.300 0.038 0.000 1.081 157 D CA -0.072 53.946 54.000 0.030 0.000 0.842 157 D CB -0.285 40.527 40.800 0.019 0.000 0.934 157 D HN 0.163 nan 8.370 nan 0.000 0.511 158 A N 0.992 123.849 122.820 0.063 0.000 2.546 158 A HA 0.051 4.336 4.320 -0.059 0.000 0.243 158 A C 1.338 178.921 177.584 -0.002 0.000 1.063 158 A CA 0.234 52.286 52.037 0.025 0.000 0.757 158 A CB 0.497 19.495 19.000 -0.004 0.000 0.991 158 A HN -0.079 nan 8.150 nan 0.000 0.503 159 K N 0.749 121.142 120.400 -0.013 0.000 2.287 159 K HA 0.100 4.384 4.320 -0.059 0.000 0.199 159 K C 0.858 177.445 176.600 -0.022 0.000 1.061 159 K CA 1.575 57.855 56.287 -0.012 0.000 0.976 159 K CB 0.028 32.522 32.500 -0.009 0.000 0.898 159 K HN 0.910 nan 8.250 nan 0.000 0.492 160 T N -2.758 111.775 114.554 -0.035 0.000 2.901 160 T HA 0.283 4.598 4.350 -0.059 0.000 0.293 160 T C 1.092 175.760 174.700 -0.054 0.000 1.084 160 T CA -0.540 61.536 62.100 -0.040 0.000 1.008 160 T CB 1.652 70.495 68.868 -0.042 0.000 1.170 160 T HN -0.113 nan 8.240 nan 0.000 0.509 161 T N 1.298 115.831 114.554 -0.035 0.000 2.699 161 T HA -0.097 4.218 4.350 -0.059 0.000 0.268 161 T C 1.920 176.650 174.700 0.050 0.000 1.036 161 T CA 1.697 63.800 62.100 0.004 0.000 1.147 161 T CB -0.637 68.266 68.868 0.058 0.000 0.862 161 T HN 0.518 nan 8.240 nan 0.000 0.446 162 L N 1.009 122.256 121.223 0.039 0.000 2.127 162 L HA -0.141 4.164 4.340 -0.059 0.000 0.211 162 L C 2.210 179.075 176.870 -0.009 0.000 1.089 162 L CA 1.114 55.989 54.840 0.058 0.000 0.757 162 L CB -0.670 41.397 42.059 0.013 0.000 0.899 162 L HN 0.207 nan 8.230 nan 0.000 0.434 163 D N 0.172 120.525 120.400 -0.078 0.000 2.351 163 D HA -0.097 4.508 4.640 -0.059 0.000 0.216 163 D C 1.999 178.126 176.300 -0.288 0.000 0.968 163 D CA 0.994 54.926 54.000 -0.112 0.000 0.899 163 D CB 0.072 40.828 40.800 -0.073 0.000 0.907 163 D HN 0.405 nan 8.370 nan 0.000 0.514 164 L N -1.235 119.652 121.223 -0.560 0.000 2.585 164 L HA 0.120 4.425 4.340 -0.059 0.000 0.226 164 L C 0.079 176.275 176.870 -1.123 0.000 1.113 164 L CA 0.100 54.179 54.840 -1.269 0.000 0.876 164 L CB -0.016 41.134 42.059 -1.514 0.000 1.072 164 L HN -0.096 nan 8.230 nan 0.000 0.468 165 Y N -0.172 119.983 120.300 -0.242 0.000 2.562 165 Y HA 0.489 5.004 4.550 -0.059 0.000 0.343 165 Y C -2.142 173.699 175.900 -0.098 0.000 1.025 165 Y CA -2.737 55.263 58.100 -0.167 0.000 1.082 165 Y CB 0.960 39.300 38.460 -0.201 0.000 1.264 165 Y HN -0.246 nan 8.280 nan 0.000 0.478 166 P HA 0.087 nan 4.420 nan 0.000 0.274 166 P C 0.032 177.342 177.300 0.017 0.000 1.246 166 P CA -0.056 63.068 63.100 0.039 0.000 0.795 166 P CB 1.427 33.139 31.700 0.021 0.000 1.006 167 S N 0.724 116.427 115.700 0.004 0.000 2.374 167 S HA -0.204 4.230 4.470 -0.059 0.000 0.227 167 S C 1.782 176.364 174.600 -0.031 0.000 1.037 167 S CA 1.619 59.814 58.200 -0.008 0.000 1.024 167 S CB -0.629 62.568 63.200 -0.005 0.000 0.861 167 S HN 0.620 nan 8.310 nan 0.000 0.456 168 K N 0.573 120.950 120.400 -0.039 0.000 2.103 168 K HA -0.136 4.149 4.320 -0.059 0.000 0.207 168 K C 1.777 178.311 176.600 -0.109 0.000 1.048 168 K CA 1.690 57.941 56.287 -0.061 0.000 0.930 168 K CB -0.240 32.227 32.500 -0.055 0.000 0.716 168 K HN 0.312 nan 8.250 nan 0.000 0.444 169 T N 0.737 115.205 114.554 -0.143 0.000 2.978 169 T HA 0.021 4.336 4.350 -0.059 0.000 0.262 169 T C 1.440 175.995 174.700 -0.243 0.000 1.063 169 T CA 0.755 62.688 62.100 -0.277 0.000 1.140 169 T CB 0.069 68.700 68.868 -0.396 0.000 0.886 169 T HN 0.289 nan 8.240 nan 0.000 0.470 170 K N 1.348 121.682 120.400 -0.111 0.000 2.103 170 K HA -0.049 4.236 4.320 -0.059 0.000 0.207 170 K C 2.640 179.208 176.600 -0.054 0.000 1.048 170 K CA 1.321 57.574 56.287 -0.057 0.000 0.930 170 K CB -0.165 32.329 32.500 -0.010 0.000 0.716 170 K HN 0.147 nan 8.250 nan 0.000 0.444 171 S N 1.199 116.862 115.700 -0.061 0.000 2.368 171 S HA -0.124 4.310 4.470 -0.059 0.000 0.225 171 S C 1.726 176.290 174.600 -0.060 0.000 1.030 171 S CA 1.293 59.465 58.200 -0.047 0.000 0.999 171 S CB -0.068 63.102 63.200 -0.050 0.000 0.844 171 S HN 0.286 nan 8.310 nan 0.000 0.459 172 K N 0.765 121.103 120.400 -0.103 0.000 2.057 172 K HA 0.018 4.303 4.320 -0.059 0.000 0.207 172 K C 1.960 178.579 176.600 0.032 0.000 1.049 172 K CA 1.180 57.418 56.287 -0.081 0.000 0.931 172 K CB -0.317 32.097 32.500 -0.144 0.000 0.714 172 K HN 0.340 nan 8.250 nan 0.000 0.440 173 I N 1.193 121.743 120.570 -0.034 0.000 2.315 173 I HA -0.250 3.885 4.170 -0.059 0.000 0.248 173 I C 2.046 178.320 176.117 0.261 0.000 1.117 173 I CA 1.261 62.628 61.300 0.112 0.000 1.404 173 I CB -0.122 37.893 38.000 0.024 0.000 1.071 173 I HN 0.096 nan 8.210 nan 0.000 0.419 174 K N 0.352 120.854 120.400 0.169 0.000 2.211 174 K HA -0.147 4.138 4.320 -0.059 0.000 0.203 174 K C 2.182 178.907 176.600 0.209 0.000 1.050 174 K CA 0.711 57.131 56.287 0.220 0.000 0.945 174 K CB -0.130 32.429 32.500 0.099 0.000 0.732 174 K HN 0.176 nan 8.250 nan 0.000 0.451 175 R N 1.029 121.585 120.500 0.094 0.000 2.115 175 R HA -0.149 4.156 4.340 -0.059 0.000 0.239 175 R C -0.871 175.470 176.300 0.068 0.000 1.133 175 R CA 2.048 58.162 56.100 0.024 0.000 0.935 175 R CB -1.007 29.202 30.300 -0.152 0.000 0.853 175 R HN 0.130 nan 8.270 nan 0.000 0.433 176 P HA -0.172 nan 4.420 nan 0.000 0.216 176 P C 1.045 178.299 177.300 -0.076 0.000 1.153 176 P CA 1.557 64.648 63.100 -0.015 0.000 0.848 176 P CB -0.221 31.405 31.700 -0.123 0.000 0.787 177 F N 0.483 120.490 119.950 0.095 0.000 2.186 177 F HA -0.055 4.436 4.527 -0.059 0.000 0.299 177 F C 3.006 178.838 175.800 0.054 0.000 1.090 177 F CA 1.073 59.114 58.000 0.069 0.000 1.307 177 F CB -0.864 38.172 39.000 0.061 0.000 1.019 177 F HN -0.182 nan 8.300 nan 0.000 0.489 178 R N 0.754 121.391 120.500 0.229 0.000 2.096 178 R HA -0.136 4.169 4.340 -0.059 0.000 0.235 178 R C 1.004 177.371 176.300 0.112 0.000 1.127 178 R CA 1.769 57.955 56.100 0.142 0.000 0.968 178 R CB -0.398 29.967 30.300 0.109 0.000 0.861 178 R HN 0.072 nan 8.270 nan 0.000 0.440 179 D N -1.050 119.420 120.400 0.116 0.000 2.319 179 D HA 0.144 4.748 4.640 -0.059 0.000 0.230 179 D C 0.745 177.069 176.300 0.042 0.000 1.094 179 D CA 0.969 55.041 54.000 0.120 0.000 0.856 179 D CB 0.708 41.648 40.800 0.234 0.000 0.915 179 D HN 0.549 nan 8.370 nan 0.000 0.517 180 G N -0.163 108.658 108.800 0.034 0.000 2.194 180 G HA2 -0.285 3.640 3.960 -0.059 0.000 0.236 180 G HA3 -0.285 3.640 3.960 -0.059 0.000 0.236 180 G C 0.486 175.363 174.900 -0.038 0.000 0.987 180 G CA 0.012 45.105 45.100 -0.012 0.000 0.635 180 G HN 0.289 nan 8.290 nan 0.000 0.520 181 V N 1.480 121.356 119.914 -0.064 0.000 2.585 181 V HA 0.416 4.501 4.120 -0.059 0.000 0.296 181 V C 0.522 176.603 176.094 -0.021 0.000 1.035 181 V CA 0.580 62.819 62.300 -0.103 0.000 1.084 181 V CB 1.230 32.938 31.823 -0.192 0.000 0.953 181 V HN 0.431 nan 8.190 nan 0.000 0.483 182 E N 3.152 123.371 120.200 0.033 0.000 2.266 182 E HA 0.656 4.971 4.350 -0.059 0.000 0.268 182 E C -1.543 175.150 176.600 0.154 0.000 0.879 182 E CA -0.747 55.737 56.400 0.141 0.000 0.762 182 E CB 2.679 32.453 29.700 0.123 0.000 1.199 182 E HN 0.417 nan 8.360 nan 0.000 0.422 183 V N 3.298 123.344 119.914 0.220 0.000 2.540 183 V HA 0.317 4.402 4.120 -0.059 0.000 0.302 183 V C -0.306 175.894 176.094 0.177 0.000 1.035 183 V CA -0.841 61.569 62.300 0.182 0.000 0.873 183 V CB 1.318 33.282 31.823 0.236 0.000 0.992 183 V HN 0.682 nan 8.190 nan 0.000 0.428 184 H N 1.980 121.072 119.070 0.036 0.000 2.731 184 H HA 0.894 5.415 4.556 -0.058 0.000 0.368 184 H C -0.694 174.546 175.328 -0.146 0.000 1.168 184 H CA -0.771 55.251 56.048 -0.043 0.000 1.181 184 H CB 2.202 31.941 29.762 -0.038 0.000 1.743 184 H HN 0.633 nan 8.280 nan 0.000 0.547 185 S N 0.455 116.015 115.700 -0.232 0.000 2.579 185 S HA 0.837 5.271 4.470 -0.059 0.000 0.272 185 S C -0.213 174.166 174.600 -0.367 0.000 1.141 185 S CA -0.201 57.681 58.200 -0.530 0.000 0.843 185 S CB 2.430 64.920 63.200 -1.183 0.000 1.122 185 S HN 1.353 nan 8.310 nan 0.000 0.468 186 G N 0.399 108.975 108.800 -0.375 0.000 2.335 186 G HA2 0.392 4.317 3.960 -0.059 0.000 0.291 186 G HA3 0.392 4.317 3.960 -0.059 0.000 0.291 186 G C -1.655 173.138 174.900 -0.178 0.000 1.261 186 G CA -0.619 44.339 45.100 -0.237 0.000 0.871 186 G HN 0.838 nan 8.290 nan 0.000 0.491 187 N N -0.052 118.592 118.700 -0.093 0.000 2.628 187 N HA 0.328 5.033 4.740 -0.059 0.000 0.299 187 N C 0.129 175.632 175.510 -0.011 0.000 1.834 187 N CA 0.213 53.238 53.050 -0.041 0.000 0.871 187 N CB 0.453 38.934 38.487 -0.010 0.000 1.377 187 N HN 0.727 nan 8.380 nan 0.000 0.493 188 S N -1.050 114.644 115.700 -0.010 0.000 2.745 188 S HA 0.602 5.037 4.470 -0.059 0.000 0.292 188 S C 1.487 176.098 174.600 0.018 0.000 1.133 188 S CA -0.318 57.885 58.200 0.005 0.000 0.998 188 S CB 1.720 64.922 63.200 0.003 0.000 1.087 188 S HN 0.182 nan 8.310 nan 0.000 0.551 189 A N 0.998 123.829 122.820 0.019 0.000 1.972 189 A HA -0.036 4.248 4.320 -0.059 0.000 0.219 189 A C 2.322 179.930 177.584 0.039 0.000 1.169 189 A CA 2.198 54.250 52.037 0.025 0.000 0.635 189 A CB -1.980 17.029 19.000 0.016 0.000 0.810 189 A HN 1.137 nan 8.150 nan 0.000 0.446 190 T N -1.876 112.700 114.554 0.038 0.000 2.708 190 T HA -0.158 4.157 4.350 -0.059 0.000 0.266 190 T C 1.591 176.340 174.700 0.081 0.000 1.037 190 T CA 1.656 63.788 62.100 0.053 0.000 1.146 190 T CB -0.377 68.517 68.868 0.043 0.000 0.865 190 T HN 0.484 nan 8.240 nan 0.000 0.435 191 E N 1.016 121.262 120.200 0.076 0.000 2.106 191 E HA 0.055 4.370 4.350 -0.059 0.000 0.192 191 E C 1.962 178.626 176.600 0.107 0.000 0.984 191 E CA 0.624 57.074 56.400 0.083 0.000 0.806 191 E CB -0.451 29.263 29.700 0.023 0.000 0.750 191 E HN 0.356 nan 8.360 nan 0.000 0.458 192 L N 1.037 122.316 121.223 0.093 0.000 2.083 192 L HA -0.160 4.145 4.340 -0.059 0.000 0.209 192 L C 1.274 178.261 176.870 0.195 0.000 1.083 192 L CA 1.868 56.789 54.840 0.136 0.000 0.752 192 L CB -0.362 41.747 42.059 0.083 0.000 0.899 192 L HN 0.017 nan 8.230 nan 0.000 0.433 193 D N -0.287 120.193 120.400 0.134 0.000 2.144 193 D HA -0.176 4.429 4.640 -0.059 0.000 0.200 193 D C 2.042 178.430 176.300 0.145 0.000 0.978 193 D CA 1.397 55.480 54.000 0.138 0.000 0.833 193 D CB 0.080 40.934 40.800 0.090 0.000 0.961 193 D HN 0.551 nan 8.370 nan 0.000 0.470 194 E N -0.160 120.118 120.200 0.130 0.000 2.072 194 E HA -0.146 4.169 4.350 -0.059 0.000 0.191 194 E C 1.958 178.612 176.600 0.090 0.000 0.985 194 E CA 0.427 56.889 56.400 0.103 0.000 0.801 194 E CB -0.221 29.549 29.700 0.116 0.000 0.750 194 E HN 0.256 nan 8.360 nan 0.000 0.452 195 F N 1.100 121.060 119.950 0.017 0.000 2.075 195 F HA -0.231 4.262 4.527 -0.057 0.000 0.297 195 F C 2.017 177.813 175.800 -0.006 0.000 1.113 195 F CA 1.232 59.218 58.000 -0.023 0.000 1.218 195 F CB -0.435 38.506 39.000 -0.098 0.000 0.984 195 F HN -0.064 nan 8.300 nan 0.000 0.472 196 F N 1.530 121.244 119.950 -0.395 0.000 2.161 196 F HA -0.167 4.325 4.527 -0.059 0.000 0.300 196 F C 2.542 178.153 175.800 -0.315 0.000 1.089 196 F CA 2.117 59.853 58.000 -0.439 0.000 1.282 196 F CB -0.649 38.288 39.000 -0.104 0.000 1.010 196 F HN 0.041 nan 8.300 nan 0.000 0.485 197 K N -0.473 119.832 120.400 -0.158 0.000 2.057 197 K HA -0.169 4.116 4.320 -0.059 0.000 0.206 197 K C 2.093 178.531 176.600 -0.270 0.000 1.050 197 K CA 1.880 58.055 56.287 -0.187 0.000 0.935 197 K CB -0.339 32.123 32.500 -0.062 0.000 0.715 197 K HN 0.421 nan 8.250 nan 0.000 0.439 198 T N -1.827 112.572 114.554 -0.258 0.000 2.904 198 T HA -0.162 4.153 4.350 -0.059 0.000 0.267 198 T C 1.885 176.405 174.700 -0.300 0.000 1.059 198 T CA 0.782 62.750 62.100 -0.220 0.000 1.137 198 T CB -0.515 68.277 68.868 -0.126 0.000 0.879 198 T HN 0.327 nan 8.240 nan 0.000 0.467 199 Y N 3.360 123.236 120.300 -0.707 0.000 2.200 199 Y HA -0.099 4.416 4.550 -0.058 0.000 0.290 199 Y C 2.743 178.260 175.900 -0.638 0.000 1.137 199 Y CA 1.936 59.589 58.100 -0.745 0.000 1.163 199 Y CB -0.840 36.845 38.460 -1.292 0.000 0.988 199 Y HN 0.432 nan 8.280 nan 0.000 0.518 200 T N -3.874 110.149 114.554 -0.884 0.000 2.904 200 T HA -0.110 4.204 4.350 -0.059 0.000 0.267 200 T C 1.819 176.203 174.700 -0.527 0.000 1.059 200 T CA 1.587 63.106 62.100 -0.968 0.000 1.137 200 T CB -0.981 67.255 68.868 -1.053 0.000 0.879 200 T HN 0.302 nan 8.240 nan 0.000 0.467 201 T N 2.071 116.399 114.554 -0.377 0.000 2.746 201 T HA -0.018 4.297 4.350 -0.059 0.000 0.267 201 T C 1.878 176.480 174.700 -0.164 0.000 1.039 201 T CA 1.663 63.632 62.100 -0.219 0.000 1.142 201 T CB -0.449 68.322 68.868 -0.162 0.000 0.866 201 T HN 0.402 nan 8.240 nan 0.000 0.444 202 M N 1.690 121.179 119.600 -0.185 0.000 2.108 202 M HA 0.002 4.447 4.480 -0.059 0.000 0.261 202 M C 2.275 178.530 176.300 -0.074 0.000 1.066 202 M CA 1.802 57.043 55.300 -0.098 0.000 1.107 202 M CB -0.467 32.041 32.600 -0.152 0.000 1.356 202 M HN 0.189 nan 8.290 nan 0.000 0.406 203 A N -0.503 122.176 122.820 -0.235 0.000 1.898 203 A HA -0.193 4.092 4.320 -0.059 0.000 0.216 203 A C 2.128 179.679 177.584 -0.055 0.000 1.181 203 A CA 1.905 53.836 52.037 -0.176 0.000 0.620 203 A CB -0.976 17.857 19.000 -0.279 0.000 0.819 203 A HN 0.723 nan 8.150 nan 0.000 0.442 204 E N -0.373 119.774 120.200 -0.089 0.000 2.072 204 E HA -0.217 4.098 4.350 -0.059 0.000 0.191 204 E C 2.260 178.848 176.600 -0.020 0.000 0.985 204 E CA 1.077 57.447 56.400 -0.049 0.000 0.801 204 E CB -0.135 29.518 29.700 -0.078 0.000 0.750 204 E HN 0.586 nan 8.360 nan 0.000 0.452 205 R N -0.644 119.854 120.500 -0.003 0.000 2.096 205 R HA -0.156 4.149 4.340 -0.059 0.000 0.235 205 R C 1.516 177.774 176.300 -0.071 0.000 1.127 205 R CA 1.815 57.899 56.100 -0.027 0.000 0.968 205 R CB -0.136 30.158 30.300 -0.009 0.000 0.861 205 R HN 0.278 nan 8.270 nan 0.000 0.440 206 H N -1.377 117.655 119.070 -0.064 0.000 2.539 206 H HA 0.253 4.774 4.556 -0.058 0.000 0.267 206 H C 0.785 176.090 175.328 -0.039 0.000 0.982 206 H CA 0.705 56.725 56.048 -0.047 0.000 1.146 206 H CB 0.784 30.519 29.762 -0.044 0.000 1.382 206 H HN 0.517 nan 8.280 nan 0.000 0.577 207 G N 1.143 109.976 108.800 0.054 0.000 2.246 207 G HA2 -0.273 3.652 3.960 -0.059 0.000 0.273 207 G HA3 -0.273 3.652 3.960 -0.059 0.000 0.273 207 G C 0.316 175.233 174.900 0.028 0.000 1.055 207 G CA 0.701 45.815 45.100 0.022 0.000 0.851 207 G HN 0.586 nan 8.290 nan 0.000 0.500 208 I N -3.056 117.533 120.570 0.032 0.000 3.133 208 I HA 0.909 5.044 4.170 -0.059 0.000 0.311 208 I C 0.733 176.851 176.117 0.001 0.000 1.072 208 I CA -0.684 60.625 61.300 0.015 0.000 1.015 208 I CB 1.749 39.757 38.000 0.013 0.000 1.233 208 I HN 0.203 nan 8.210 nan 0.000 0.473 209 T N -0.461 114.087 114.554 -0.010 0.000 2.816 209 T HA 0.456 4.771 4.350 -0.059 0.000 0.282 209 T C -0.307 174.379 174.700 -0.023 0.000 0.993 209 T CA -0.318 61.756 62.100 -0.043 0.000 0.994 209 T CB 0.732 69.568 68.868 -0.054 0.000 1.025 209 T HN 0.963 nan 8.240 nan 0.000 0.529 210 H N -1.235 117.797 119.070 -0.062 0.000 3.012 210 H HA 0.472 4.993 4.556 -0.059 0.000 0.367 210 H C -0.948 174.492 175.328 0.186 0.000 1.211 210 H CA -1.155 54.852 56.048 -0.070 0.000 1.139 210 H CB 1.083 30.554 29.762 -0.484 0.000 1.838 210 H HN 0.620 nan 8.280 nan 0.000 0.550 211 R N 1.597 122.429 120.500 0.554 0.000 2.594 211 R HA 0.229 4.534 4.340 -0.059 0.000 0.272 211 R C -2.193 174.517 176.300 0.682 0.000 1.074 211 R CA -1.418 54.908 56.100 0.377 0.000 1.105 211 R CB 0.491 30.824 30.300 0.055 0.000 1.008 211 R HN 0.470 nan 8.270 nan 0.000 0.472 212 P HA -0.036 nan 4.420 nan 0.000 0.272 212 P C 0.521 178.096 177.300 0.458 0.000 1.230 212 P CA 0.025 63.399 63.100 0.456 0.000 0.788 212 P CB 0.699 32.530 31.700 0.218 0.000 0.949 213 I N 0.786 121.392 120.570 0.061 0.000 2.361 213 I HA -0.273 3.862 4.170 -0.059 0.000 0.251 213 I C 1.700 177.838 176.117 0.034 0.000 1.133 213 I CA 1.599 62.713 61.300 -0.309 0.000 1.413 213 I CB -0.059 37.336 38.000 -1.009 0.000 1.073 213 I HN 0.278 nan 8.210 nan 0.000 0.424 214 E N -0.016 120.203 120.200 0.032 0.000 2.209 214 E HA -0.290 4.025 4.350 -0.059 0.000 0.196 214 E C 1.737 178.347 176.600 0.017 0.000 0.993 214 E CA 1.305 57.718 56.400 0.022 0.000 0.819 214 E CB -0.503 29.211 29.700 0.024 0.000 0.745 214 E HN 0.635 nan 8.360 nan 0.000 0.477 215 Y N -0.194 120.032 120.300 -0.123 0.000 2.128 215 Y HA -0.253 4.262 4.550 -0.058 0.000 0.284 215 Y C 1.561 177.207 175.900 -0.423 0.000 1.154 215 Y CA 1.703 59.606 58.100 -0.328 0.000 1.149 215 Y CB -0.262 37.891 38.460 -0.512 0.000 0.976 215 Y HN 0.037 nan 8.280 nan 0.000 0.505 216 F N 0.033 120.005 119.950 0.037 0.000 2.325 216 F HA -0.140 4.353 4.527 -0.058 0.000 0.299 216 F C 2.358 178.097 175.800 -0.101 0.000 1.090 216 F CA 1.211 59.161 58.000 -0.083 0.000 1.392 216 F CB -0.570 38.405 39.000 -0.041 0.000 1.053 216 F HN 0.083 nan 8.300 nan 0.000 0.521 217 Q N 0.116 119.949 119.800 0.055 0.000 2.119 217 Q HA -0.123 4.182 4.340 -0.059 0.000 0.201 217 Q C 2.250 178.216 176.000 -0.057 0.000 0.972 217 Q CA 1.065 56.869 55.803 0.002 0.000 0.847 217 Q CB -0.194 28.536 28.738 -0.013 0.000 0.903 217 Q HN 0.420 nan 8.270 nan 0.000 0.433 218 R N 0.182 120.606 120.500 -0.127 0.000 2.092 218 R HA -0.054 4.251 4.340 -0.059 0.000 0.231 218 R C 2.228 178.411 176.300 -0.194 0.000 1.119 218 R CA 1.109 57.102 56.100 -0.179 0.000 0.970 218 R CB -0.249 29.901 30.300 -0.249 0.000 0.864 218 R HN 0.304 nan 8.270 nan 0.000 0.440 219 M N 0.864 120.346 119.600 -0.196 0.000 2.086 219 M HA -0.227 4.218 4.480 -0.059 0.000 0.261 219 M C 2.085 178.442 176.300 0.095 0.000 1.067 219 M CA 1.741 57.022 55.300 -0.030 0.000 1.116 219 M CB 0.040 32.629 32.600 -0.018 0.000 1.348 219 M HN 0.134 nan 8.290 nan 0.000 0.407 220 Q N -0.565 119.268 119.800 0.055 0.000 2.170 220 Q HA -0.135 4.170 4.340 -0.059 0.000 0.203 220 Q C 1.981 177.995 176.000 0.023 0.000 0.976 220 Q CA 1.540 57.386 55.803 0.070 0.000 0.858 220 Q CB -0.160 28.605 28.738 0.046 0.000 0.907 220 Q HN 0.679 nan 8.270 nan 0.000 0.433 221 A N 0.517 123.314 122.820 -0.038 0.000 2.014 221 A HA 0.034 4.318 4.320 -0.059 0.000 0.218 221 A C 2.131 179.639 177.584 -0.127 0.000 1.163 221 A CA 1.287 53.285 52.037 -0.066 0.000 0.652 221 A CB -0.288 18.666 19.000 -0.077 0.000 0.808 221 A HN 0.361 nan 8.150 nan 0.000 0.449 222 A N -1.356 121.317 122.820 -0.245 0.000 2.021 222 A HA 0.437 4.721 4.320 -0.059 0.000 0.216 222 A C 0.416 177.618 177.584 -0.638 0.000 1.163 222 A CA 0.290 52.014 52.037 -0.522 0.000 0.676 222 A CB -0.150 18.350 19.000 -0.833 0.000 0.818 222 A HN 0.380 nan 8.150 nan 0.000 0.453 223 F N 0.407 120.400 119.950 0.071 0.000 2.520 223 F HA 0.420 4.910 4.527 -0.061 0.000 0.322 223 F C -0.043 175.809 175.800 0.088 0.000 1.103 223 F CA -1.380 56.684 58.000 0.106 0.000 0.926 223 F CB 1.449 40.537 39.000 0.147 0.000 1.154 223 F HN 0.212 nan 8.300 nan 0.000 0.453 224 D N 1.243 121.808 120.400 0.276 0.000 2.398 224 D HA 0.346 4.951 4.640 -0.059 0.000 0.247 224 D C 0.992 177.397 176.300 0.175 0.000 1.227 224 D CA -0.440 53.664 54.000 0.174 0.000 0.980 224 D CB 0.770 41.651 40.800 0.136 0.000 1.106 224 D HN 0.558 nan 8.370 nan 0.000 0.493 225 A N -0.103 122.782 122.820 0.108 0.000 2.178 225 A HA -0.135 4.150 4.320 -0.059 0.000 0.218 225 A C 1.296 178.947 177.584 0.112 0.000 1.157 225 A CA 1.100 53.177 52.037 0.066 0.000 0.689 225 A CB -0.502 18.502 19.000 0.007 0.000 0.787 225 A HN 0.567 nan 8.150 nan 0.000 0.465 226 D N -1.728 118.781 120.400 0.182 0.000 2.350 226 D HA 0.043 4.648 4.640 -0.059 0.000 0.213 226 D C 1.193 177.721 176.300 0.381 0.000 1.031 226 D CA 0.981 55.146 54.000 0.275 0.000 0.861 226 D CB 0.435 41.348 40.800 0.188 0.000 0.926 226 D HN 0.374 nan 8.370 nan 0.000 0.520 227 T N -0.191 114.565 114.554 0.336 0.000 3.085 227 T HA 0.186 4.501 4.350 -0.059 0.000 0.241 227 T C 0.827 175.749 174.700 0.370 0.000 0.988 227 T CA -0.049 62.240 62.100 0.315 0.000 1.117 227 T CB 1.160 70.196 68.868 0.280 0.000 0.978 227 T HN -0.008 nan 8.240 nan 0.000 0.454 228 M N 1.872 121.661 119.600 0.317 0.000 2.294 228 M HA 0.589 5.033 4.480 -0.059 0.000 0.335 228 M C -1.278 175.118 176.300 0.160 0.000 1.079 228 M CA -0.677 54.780 55.300 0.261 0.000 0.982 228 M CB 1.799 34.534 32.600 0.224 0.000 1.651 228 M HN -0.060 nan 8.290 nan 0.000 0.437 229 R N 4.865 125.447 120.500 0.137 0.000 2.564 229 R HA 0.613 4.918 4.340 -0.059 0.000 0.284 229 R C -1.981 174.319 176.300 -0.001 0.000 1.031 229 R CA -0.515 55.502 56.100 -0.140 0.000 0.904 229 R CB 1.738 31.624 30.300 -0.690 0.000 1.199 229 R HN 0.815 nan 8.270 nan 0.000 0.443 230 I N 4.577 125.062 120.570 -0.141 0.000 2.354 230 I HA 0.338 4.473 4.170 -0.059 0.000 0.292 230 I C -0.846 175.178 176.117 -0.154 0.000 0.989 230 I CA -0.628 60.656 61.300 -0.028 0.000 1.188 230 I CB 1.128 39.092 38.000 -0.061 0.000 1.342 230 I HN 0.425 nan 8.210 nan 0.000 0.457 231 F N 5.716 125.629 119.950 -0.062 0.000 2.415 231 F HA 0.482 4.973 4.527 -0.059 0.000 0.348 231 F C 0.029 175.762 175.800 -0.111 0.000 1.119 231 F CA -0.788 57.156 58.000 -0.093 0.000 1.069 231 F CB 1.567 40.554 39.000 -0.022 0.000 1.124 231 F HN -0.002 nan 8.300 nan 0.000 0.472 232 V N 3.279 123.085 119.914 -0.179 0.000 2.444 232 V HA 0.750 4.835 4.120 -0.059 0.000 0.294 232 V C -0.190 175.806 176.094 -0.163 0.000 1.022 232 V CA -0.983 61.178 62.300 -0.232 0.000 0.850 232 V CB 1.373 32.897 31.823 -0.498 0.000 0.992 232 V HN 0.873 nan 8.190 nan 0.000 0.426 233 A N 4.696 127.511 122.820 -0.007 0.000 2.292 233 A HA 0.865 5.150 4.320 -0.059 0.000 0.319 233 A C -0.237 177.368 177.584 0.036 0.000 1.206 233 A CA -0.463 51.589 52.037 0.025 0.000 0.835 233 A CB 0.696 19.705 19.000 0.016 0.000 1.164 233 A HN 0.864 nan 8.150 nan 0.000 0.505 234 E N 0.557 120.787 120.200 0.049 0.000 2.416 234 E HA 0.602 4.917 4.350 -0.059 0.000 0.273 234 E C -0.948 175.633 176.600 -0.032 0.000 0.935 234 E CA -0.917 55.499 56.400 0.027 0.000 0.784 234 E CB 2.628 32.374 29.700 0.077 0.000 1.301 234 E HN 0.614 nan 8.360 nan 0.000 0.454 235 R N 1.544 121.992 120.500 -0.087 0.000 2.502 235 R HA 0.149 4.454 4.340 -0.059 0.000 0.298 235 R C -1.012 175.209 176.300 -0.131 0.000 1.018 235 R CA -0.205 55.798 56.100 -0.162 0.000 0.899 235 R CB 0.743 30.819 30.300 -0.373 0.000 1.181 235 R HN 0.669 nan 8.270 nan 0.000 0.444 236 E N 2.935 123.082 120.200 -0.088 0.000 2.183 236 E HA -0.283 4.032 4.350 -0.059 0.000 0.196 236 E C 0.522 177.094 176.600 -0.047 0.000 1.364 236 E CA 0.911 57.274 56.400 -0.062 0.000 0.700 236 E CB -1.050 28.607 29.700 -0.071 0.000 1.106 236 E HN 1.160 nan 8.360 nan 0.000 0.347 237 G N 0.063 108.843 108.800 -0.034 0.000 2.199 237 G HA2 -0.352 3.573 3.960 -0.059 0.000 0.254 237 G HA3 -0.352 3.573 3.960 -0.059 0.000 0.254 237 G C 0.142 175.032 174.900 -0.016 0.000 0.982 237 G CA 0.611 45.698 45.100 -0.022 0.000 0.632 237 G HN 0.285 nan 8.290 nan 0.000 0.529 238 K N 0.249 120.633 120.400 -0.028 0.000 2.235 238 K HA 0.601 4.885 4.320 -0.059 0.000 0.266 238 K C -0.229 176.366 176.600 -0.007 0.000 0.980 238 K CA -1.011 55.265 56.287 -0.019 0.000 0.849 238 K CB 2.324 34.807 32.500 -0.029 0.000 1.098 238 K HN 0.131 nan 8.250 nan 0.000 0.445 239 L N 4.555 125.784 121.223 0.010 0.000 2.455 239 L HA 0.057 4.362 4.340 -0.059 0.000 0.272 239 L C 0.137 177.014 176.870 0.011 0.000 1.174 239 L CA 0.690 55.544 54.840 0.023 0.000 0.869 239 L CB 0.139 42.213 42.059 0.025 0.000 1.130 239 L HN 0.759 nan 8.230 nan 0.000 0.474 240 L N 2.925 124.157 121.223 0.015 0.000 2.541 240 L HA 0.374 4.679 4.340 -0.059 0.000 0.187 240 L C 0.453 177.331 176.870 0.013 0.000 1.098 240 L CA 0.542 55.391 54.840 0.015 0.000 0.846 240 L CB 0.039 42.109 42.059 0.019 0.000 1.151 240 L HN 0.803 nan 8.230 nan 0.000 0.492 241 S N -0.984 114.731 115.700 0.026 0.000 2.588 241 S HA 0.657 5.092 4.470 -0.059 0.000 0.269 241 S C -0.628 174.019 174.600 0.079 0.000 1.157 241 S CA -0.252 57.973 58.200 0.041 0.000 0.824 241 S CB 2.139 65.363 63.200 0.039 0.000 1.126 241 S HN 0.216 nan 8.310 nan 0.000 0.464 242 T N -1.986 112.648 114.554 0.134 0.000 2.812 242 T HA 0.930 5.245 4.350 -0.059 0.000 0.294 242 T C -0.116 174.772 174.700 0.315 0.000 1.159 242 T CA -0.438 61.789 62.100 0.212 0.000 1.008 242 T CB 1.222 70.248 68.868 0.262 0.000 1.289 242 T HN 1.916 nan 8.240 nan 0.000 0.514 243 G N 0.007 109.016 108.800 0.348 0.000 2.742 243 G HA2 0.628 4.553 3.960 -0.059 0.000 0.296 243 G HA3 0.628 4.553 3.960 -0.059 0.000 0.296 243 G C -1.690 173.397 174.900 0.312 0.000 1.436 243 G CA -0.903 44.436 45.100 0.399 0.000 0.928 243 G HN 0.917 nan 8.290 nan 0.000 0.520 244 I N 1.034 121.736 120.570 0.220 0.000 2.433 244 I HA 0.658 4.793 4.170 -0.059 0.000 0.292 244 I C 0.285 176.541 176.117 0.231 0.000 1.001 244 I CA -0.844 60.528 61.300 0.119 0.000 1.119 244 I CB 2.081 39.990 38.000 -0.152 0.000 1.289 244 I HN 0.648 nan 8.210 nan 0.000 0.438 245 A N 7.278 130.305 122.820 0.346 0.000 2.386 245 A HA 0.830 5.115 4.320 -0.059 0.000 0.311 245 A C -1.285 176.559 177.584 0.433 0.000 1.068 245 A CA -0.518 51.763 52.037 0.407 0.000 0.743 245 A CB 1.575 20.927 19.000 0.586 0.000 1.258 245 A HN 0.527 nan 8.150 nan 0.000 0.429 246 L N 1.889 123.270 121.223 0.264 0.000 2.333 246 L HA 0.496 4.801 4.340 -0.059 0.000 0.280 246 L C 0.068 177.025 176.870 0.144 0.000 1.004 246 L CA -0.277 54.675 54.840 0.187 0.000 0.820 246 L CB 1.549 43.607 42.059 -0.003 0.000 1.247 246 L HN 0.898 nan 8.230 nan 0.000 0.416 247 K N 3.977 124.423 120.400 0.076 0.000 2.263 247 K HA 0.450 4.735 4.320 -0.059 0.000 0.272 247 K C -1.895 174.731 176.600 0.044 0.000 1.033 247 K CA -0.317 55.898 56.287 -0.120 0.000 0.884 247 K CB 0.947 33.181 32.500 -0.443 0.000 1.107 247 K HN 0.516 nan 8.250 nan 0.000 0.460 248 Y N 3.033 123.267 120.300 -0.110 0.000 2.521 248 Y HA 0.325 4.837 4.550 -0.064 0.000 0.332 248 Y C 0.272 176.101 175.900 -0.117 0.000 1.121 248 Y CA 0.524 58.564 58.100 -0.100 0.000 1.037 248 Y CB 1.764 40.163 38.460 -0.101 0.000 1.330 248 Y HN 0.917 nan 8.280 nan 0.000 0.452 249 G N 3.952 112.626 108.800 -0.210 0.000 2.574 249 G HA2 -0.339 3.585 3.960 -0.059 0.000 0.286 249 G HA3 -0.339 3.585 3.960 -0.059 0.000 0.286 249 G C 0.347 175.164 174.900 -0.138 0.000 1.212 249 G CA 0.563 45.583 45.100 -0.134 0.000 0.979 249 G HN 0.805 nan 8.290 nan 0.000 0.557 250 R N 1.250 121.677 120.500 -0.121 0.000 2.391 250 R HA 0.261 4.566 4.340 -0.059 0.000 0.249 250 R C 0.832 177.078 176.300 -0.089 0.000 0.957 250 R CA 1.063 57.090 56.100 -0.121 0.000 1.093 250 R CB -0.091 30.126 30.300 -0.138 0.000 1.156 250 R HN 0.717 nan 8.270 nan 0.000 0.526 251 K N -0.598 119.760 120.400 -0.071 0.000 2.533 251 K HA 0.401 4.686 4.320 -0.059 0.000 0.272 251 K C -1.153 175.431 176.600 -0.027 0.000 0.985 251 K CA -0.804 55.457 56.287 -0.043 0.000 0.876 251 K CB 1.571 34.044 32.500 -0.046 0.000 1.452 251 K HN -0.153 nan 8.250 nan 0.000 0.439 252 I N 1.407 121.991 120.570 0.022 0.000 2.404 252 I HA 0.353 4.488 4.170 -0.059 0.000 0.293 252 I C -1.409 174.831 176.117 0.206 0.000 0.992 252 I CA -0.656 60.675 61.300 0.052 0.000 1.149 252 I CB 1.427 39.428 38.000 0.003 0.000 1.315 252 I HN 0.652 nan 8.210 nan 0.000 0.446 253 W N 8.580 129.880 121.300 -0.001 0.000 2.471 253 W HA 0.299 4.925 4.660 -0.057 0.000 0.318 253 W C -1.138 175.426 176.519 0.075 0.000 1.034 253 W CA -1.491 55.830 57.345 -0.039 0.000 1.224 253 W CB 0.795 30.214 29.460 -0.068 0.000 1.335 253 W HN 0.337 nan 8.180 nan 0.000 0.452 254 Y N 8.326 128.674 120.300 0.080 0.000 2.624 254 Y HA 0.128 4.643 4.550 -0.059 0.000 0.354 254 Y C 0.923 176.682 175.900 -0.235 0.000 1.051 254 Y CA 0.292 58.377 58.100 -0.025 0.000 1.377 254 Y CB 0.685 39.134 38.460 -0.019 0.000 1.168 254 Y HN 0.658 nan 8.280 nan 0.000 0.525 255 M N 4.637 123.925 119.600 -0.521 0.000 2.657 255 M HA 0.190 4.635 4.480 -0.059 0.000 0.262 255 M C -1.095 174.785 176.300 -0.701 0.000 1.213 255 M CA 0.794 55.591 55.300 -0.839 0.000 1.182 255 M CB 0.663 32.761 32.600 -0.835 0.000 1.303 255 M HN 0.571 nan 8.290 nan 0.000 0.501 256 Y N -0.455 119.664 120.300 -0.301 0.000 2.553 256 Y HA 0.692 5.206 4.550 -0.059 0.000 0.347 256 Y C -0.596 175.349 175.900 0.074 0.000 1.019 256 Y CA -0.928 57.117 58.100 -0.093 0.000 1.032 256 Y CB 2.021 40.456 38.460 -0.042 0.000 1.284 256 Y HN 0.096 nan 8.280 nan 0.000 0.466 257 A N 0.609 123.672 122.820 0.406 0.000 2.606 257 A HA 0.914 5.199 4.320 -0.059 0.000 0.293 257 A C -1.038 176.756 177.584 0.349 0.000 1.082 257 A CA -0.234 52.052 52.037 0.416 0.000 0.685 257 A CB 1.656 20.866 19.000 0.349 0.000 1.284 257 A HN 1.074 nan 8.150 nan 0.000 0.408 258 G N -0.253 108.678 108.800 0.219 0.000 2.718 258 G HA2 0.768 4.693 3.960 -0.059 0.000 0.295 258 G HA3 0.768 4.693 3.960 -0.059 0.000 0.295 258 G C -0.892 174.019 174.900 0.018 0.000 1.421 258 G CA 0.180 45.306 45.100 0.045 0.000 0.902 258 G HN 1.926 nan 8.290 nan 0.000 0.501 259 S N 0.969 116.651 115.700 -0.031 0.000 2.533 259 S HA 0.666 5.100 4.470 -0.059 0.000 0.271 259 S C -0.264 174.310 174.600 -0.044 0.000 1.143 259 S CA -0.974 57.209 58.200 -0.027 0.000 0.891 259 S CB 1.755 64.938 63.200 -0.028 0.000 1.105 259 S HN 0.567 nan 8.310 nan 0.000 0.468 260 M N 2.241 121.818 119.600 -0.038 0.000 2.114 260 M HA 0.404 4.848 4.480 -0.059 0.000 0.293 260 M C 0.058 176.335 176.300 -0.038 0.000 1.201 260 M CA -0.085 55.190 55.300 -0.042 0.000 1.107 260 M CB -0.267 32.316 32.600 -0.029 0.000 1.405 260 M HN 0.707 nan 8.290 nan 0.000 0.486 261 D N 0.047 120.423 120.400 -0.041 0.000 2.358 261 D HA 0.515 5.120 4.640 -0.059 0.000 0.244 261 D C 0.963 177.237 176.300 -0.043 0.000 1.163 261 D CA 0.752 54.724 54.000 -0.045 0.000 0.945 261 D CB 0.374 41.146 40.800 -0.047 0.000 1.152 261 D HN 0.771 nan 8.370 nan 0.000 0.451 262 G N 1.010 109.776 108.800 -0.057 0.000 2.539 262 G HA2 -0.255 3.670 3.960 -0.059 0.000 0.256 262 G HA3 -0.255 3.670 3.960 -0.059 0.000 0.256 262 G C -0.282 174.568 174.900 -0.084 0.000 1.233 262 G CA -0.538 44.524 45.100 -0.063 0.000 0.936 262 G HN 0.587 nan 8.290 nan 0.000 0.571 263 N N 1.875 120.523 118.700 -0.086 0.000 2.438 263 N HA 0.257 4.962 4.740 -0.059 0.000 0.267 263 N C 1.300 176.795 175.510 -0.026 0.000 1.222 263 N CA 1.018 53.973 53.050 -0.158 0.000 0.930 263 N CB 0.933 39.272 38.487 -0.247 0.000 1.083 263 N HN 0.947 nan 8.380 nan 0.000 0.476 264 T N -1.387 113.122 114.554 -0.076 0.000 3.085 264 T HA 0.078 4.393 4.350 -0.059 0.000 0.264 264 T C 0.167 174.965 174.700 0.163 0.000 1.019 264 T CA -0.405 61.728 62.100 0.055 0.000 0.910 264 T CB -0.421 68.416 68.868 -0.051 0.000 1.059 264 T HN 0.470 nan 8.240 nan 0.000 0.542 265 Y N 0.875 121.100 120.300 -0.125 0.000 3.396 265 Y HA -0.312 4.203 4.550 -0.059 0.000 0.214 265 Y C 0.261 176.188 175.900 0.044 0.000 1.203 265 Y CA 0.264 58.347 58.100 -0.028 0.000 1.401 265 Y CB -3.143 35.317 38.460 -0.001 0.000 1.409 265 Y HN 0.481 nan 8.280 nan 0.000 0.594 266 Y N -4.010 116.232 120.300 -0.097 0.000 4.079 266 Y HA -0.348 4.167 4.550 -0.059 0.000 0.223 266 Y C 1.793 177.607 175.900 -0.142 0.000 1.155 266 Y CA 0.489 58.433 58.100 -0.259 0.000 1.805 266 Y CB -1.535 36.721 38.460 -0.341 0.000 1.571 266 Y HN 0.461 nan 8.280 nan 0.000 0.654 267 A N -0.690 122.149 122.820 0.032 0.000 1.948 267 A HA -0.168 4.117 4.320 -0.059 0.000 0.220 267 A C -0.110 177.516 177.584 0.070 0.000 1.177 267 A CA 1.963 54.011 52.037 0.018 0.000 0.636 267 A CB -1.304 17.705 19.000 0.015 0.000 0.815 267 A HN 0.421 nan 8.150 nan 0.000 0.449 268 P HA -0.162 nan 4.420 nan 0.000 0.218 268 P C 1.041 178.625 177.300 0.473 0.000 1.148 268 P CA 1.080 64.311 63.100 0.218 0.000 0.822 268 P CB -0.189 31.576 31.700 0.107 0.000 0.784 269 Y N -0.881 119.608 120.300 0.315 0.000 2.242 269 Y HA -0.141 4.374 4.550 -0.058 0.000 0.291 269 Y C 2.497 178.496 175.900 0.165 0.000 1.137 269 Y CA 0.194 58.513 58.100 0.364 0.000 1.181 269 Y CB -0.501 38.166 38.460 0.346 0.000 0.989 269 Y HN -0.049 nan 8.280 nan 0.000 0.527 270 A N -0.129 122.789 122.820 0.164 0.000 1.898 270 A HA -0.143 4.142 4.320 -0.059 0.000 0.216 270 A C 2.310 179.953 177.584 0.097 0.000 1.181 270 A CA 1.597 53.590 52.037 -0.073 0.000 0.620 270 A CB -1.111 17.568 19.000 -0.536 0.000 0.819 270 A HN 0.228 nan 8.150 nan 0.000 0.442 271 V N 0.137 120.086 119.914 0.058 0.000 2.287 271 V HA -0.290 3.795 4.120 -0.059 0.000 0.248 271 V C 2.774 178.765 176.094 -0.172 0.000 1.053 271 V CA 2.121 64.427 62.300 0.011 0.000 1.027 271 V CB -0.798 31.045 31.823 0.033 0.000 0.646 271 V HN 0.539 nan 8.190 nan 0.000 0.447 272 Q N -0.329 119.328 119.800 -0.238 0.000 2.096 272 Q HA -0.193 4.112 4.340 -0.059 0.000 0.204 272 Q C 2.596 178.333 176.000 -0.438 0.000 0.982 272 Q CA 2.088 57.560 55.803 -0.551 0.000 0.850 272 Q CB -0.874 27.165 28.738 -1.165 0.000 0.901 272 Q HN 0.629 nan 8.270 nan 0.000 0.422 273 S N 0.343 115.965 115.700 -0.131 0.000 2.383 273 S HA -0.157 4.278 4.470 -0.059 0.000 0.229 273 S C 1.679 176.275 174.600 -0.007 0.000 1.030 273 S CA 1.054 59.275 58.200 0.034 0.000 1.002 273 S CB 0.111 63.494 63.200 0.306 0.000 0.829 273 S HN 0.259 nan 8.310 nan 0.000 0.467 274 E N 0.650 120.874 120.200 0.039 0.000 2.152 274 E HA 0.002 4.316 4.350 -0.059 0.000 0.192 274 E C 2.081 178.653 176.600 -0.046 0.000 0.983 274 E CA 0.779 57.247 56.400 0.113 0.000 0.818 274 E CB -0.310 29.600 29.700 0.350 0.000 0.758 274 E HN 0.626 nan 8.360 nan 0.000 0.467 275 M N 0.073 119.374 119.600 -0.499 0.000 2.132 275 M HA -0.089 4.356 4.480 -0.059 0.000 0.263 275 M C 2.355 178.412 176.300 -0.405 0.000 1.065 275 M CA 1.206 56.153 55.300 -0.588 0.000 1.122 275 M CB -0.295 31.933 32.600 -0.620 0.000 1.365 275 M HN 0.042 nan 8.290 nan 0.000 0.411 276 I N -0.129 120.059 120.570 -0.637 0.000 2.286 276 I HA -0.278 3.857 4.170 -0.059 0.000 0.248 276 I C 2.597 178.593 176.117 -0.202 0.000 1.115 276 I CA 1.129 62.070 61.300 -0.598 0.000 1.392 276 I CB -0.404 37.313 38.000 -0.471 0.000 1.065 276 I HN 0.311 nan 8.210 nan 0.000 0.418 277 Q N 0.492 120.250 119.800 -0.071 0.000 2.124 277 Q HA -0.262 4.043 4.340 -0.059 0.000 0.202 277 Q C 1.878 177.970 176.000 0.154 0.000 0.977 277 Q CA 1.798 57.624 55.803 0.038 0.000 0.850 277 Q CB -0.463 28.316 28.738 0.068 0.000 0.901 277 Q HN 0.577 nan 8.270 nan 0.000 0.429 278 W N 0.258 121.563 121.300 0.008 0.000 2.363 278 W HA -0.014 4.612 4.660 -0.056 0.000 0.296 278 W C 1.925 178.466 176.519 0.036 0.000 1.212 278 W CA 1.949 59.341 57.345 0.079 0.000 1.260 278 W CB -0.873 28.720 29.460 0.220 0.000 1.131 278 W HN 0.192 nan 8.180 nan 0.000 0.530 279 A N 0.275 123.079 122.820 -0.028 0.000 1.898 279 A HA -0.144 4.141 4.320 -0.059 0.000 0.216 279 A C 2.241 179.776 177.584 -0.081 0.000 1.181 279 A CA 1.781 53.724 52.037 -0.157 0.000 0.620 279 A CB -0.987 17.946 19.000 -0.113 0.000 0.819 279 A HN 0.334 nan 8.150 nan 0.000 0.442 280 L N -0.473 120.728 121.223 -0.036 0.000 2.027 280 L HA -0.171 4.134 4.340 -0.059 0.000 0.206 280 L C 1.980 178.855 176.870 0.009 0.000 1.074 280 L CA 1.423 56.252 54.840 -0.019 0.000 0.745 280 L CB -0.675 41.371 42.059 -0.022 0.000 0.898 280 L HN 0.298 nan 8.230 nan 0.000 0.433 281 D N -0.556 119.877 120.400 0.055 0.000 2.218 281 D HA -0.142 4.463 4.640 -0.059 0.000 0.204 281 D C 1.895 178.234 176.300 0.065 0.000 0.976 281 D CA 1.818 55.866 54.000 0.081 0.000 0.853 281 D CB -0.130 40.761 40.800 0.152 0.000 0.939 281 D HN 0.414 nan 8.370 nan 0.000 0.481 282 T N -2.430 112.140 114.554 0.027 0.000 3.105 282 T HA 0.050 4.365 4.350 -0.059 0.000 0.253 282 T C 0.478 175.146 174.700 -0.052 0.000 1.047 282 T CA -0.423 61.667 62.100 -0.018 0.000 0.944 282 T CB -0.018 68.788 68.868 -0.103 0.000 1.016 282 T HN -0.060 nan 8.240 nan 0.000 0.544 283 N N 1.363 120.039 118.700 -0.040 0.000 2.721 283 N HA -0.126 4.579 4.740 -0.059 0.000 0.249 283 N C -0.681 174.791 175.510 -0.064 0.000 1.072 283 N CA 1.062 54.087 53.050 -0.042 0.000 0.710 283 N CB -1.977 36.489 38.487 -0.034 0.000 0.993 283 N HN 0.522 nan 8.380 nan 0.000 0.547 284 T N 0.273 114.775 114.554 -0.087 0.000 2.897 284 T HA 0.123 4.438 4.350 -0.059 0.000 0.294 284 T C 1.237 175.902 174.700 -0.058 0.000 1.004 284 T CA -0.440 61.601 62.100 -0.098 0.000 1.106 284 T CB 1.329 70.109 68.868 -0.147 0.000 0.949 284 T HN 0.001 nan 8.240 nan 0.000 0.520 285 D N 1.271 121.636 120.400 -0.058 0.000 2.117 285 D HA 0.060 4.665 4.640 -0.059 0.000 0.198 285 D C 0.472 176.769 176.300 -0.004 0.000 0.982 285 D CA 1.219 55.197 54.000 -0.035 0.000 0.828 285 D CB 0.096 40.862 40.800 -0.057 0.000 0.967 285 D HN 0.395 nan 8.370 nan 0.000 0.464 286 L N -0.965 120.257 121.223 -0.001 0.000 2.388 286 L HA 0.398 4.703 4.340 -0.059 0.000 0.264 286 L C -1.211 175.720 176.870 0.101 0.000 0.998 286 L CA -1.247 53.616 54.840 0.040 0.000 0.817 286 L CB 2.141 44.204 42.059 0.006 0.000 1.338 286 L HN -0.165 nan 8.230 nan 0.000 0.414 287 Y N 1.510 121.808 120.300 -0.004 0.000 2.326 287 Y HA 0.414 4.928 4.550 -0.059 0.000 0.331 287 Y C -1.002 174.933 175.900 0.058 0.000 0.962 287 Y CA -1.123 56.985 58.100 0.014 0.000 1.167 287 Y CB 1.380 39.838 38.460 -0.003 0.000 1.148 287 Y HN 0.482 nan 8.280 nan 0.000 0.463 288 D N 5.536 125.697 120.400 -0.398 0.000 2.392 288 D HA 0.222 4.827 4.640 -0.059 0.000 0.228 288 D C -0.194 175.942 176.300 -0.273 0.000 1.074 288 D CA -0.202 53.642 54.000 -0.260 0.000 0.838 288 D CB 1.237 41.930 40.800 -0.180 0.000 1.067 288 D HN 0.665 nan 8.370 nan 0.000 0.511 289 L N 3.085 124.205 121.223 -0.171 0.000 2.591 289 L HA 0.368 4.673 4.340 -0.059 0.000 0.228 289 L C 1.500 178.520 176.870 0.251 0.000 1.133 289 L CA 0.643 55.536 54.840 0.089 0.000 0.880 289 L CB -0.603 41.522 42.059 0.109 0.000 1.033 289 L HN 0.754 nan 8.230 nan 0.000 0.450 290 G N -1.220 107.688 108.800 0.180 0.000 2.660 290 G HA2 -0.022 3.903 3.960 -0.059 0.000 0.215 290 G HA3 -0.022 3.903 3.960 -0.059 0.000 0.215 290 G C 0.161 175.137 174.900 0.127 0.000 1.345 290 G CA -0.724 44.497 45.100 0.200 0.000 0.877 290 G HN 0.449 nan 8.290 nan 0.000 0.549 291 G N -0.796 108.077 108.800 0.122 0.000 2.562 291 G HA2 0.805 4.730 3.960 -0.059 0.000 0.275 291 G HA3 0.805 4.730 3.960 -0.059 0.000 0.275 291 G C 0.264 175.233 174.900 0.115 0.000 1.196 291 G CA 0.014 45.167 45.100 0.089 0.000 0.908 291 G HN 1.778 nan 8.290 nan 0.000 0.524 292 I N -3.227 117.403 120.570 0.101 0.000 2.969 292 I HA 0.530 4.665 4.170 -0.059 0.000 0.307 292 I C 0.318 176.482 176.117 0.078 0.000 1.149 292 I CA -1.011 60.367 61.300 0.129 0.000 1.008 292 I CB 2.589 40.705 38.000 0.194 0.000 1.232 292 I HN 0.552 nan 8.210 nan 0.000 0.435 293 E N 1.599 121.844 120.200 0.075 0.000 2.122 293 E HA 0.033 4.348 4.350 -0.059 0.000 0.190 293 E C 0.165 176.767 176.600 0.003 0.000 0.977 293 E CA 1.074 57.497 56.400 0.038 0.000 0.820 293 E CB 0.230 29.955 29.700 0.042 0.000 0.770 293 E HN 0.795 nan 8.360 nan 0.000 0.462 294 S N -0.543 115.149 115.700 -0.012 0.000 2.567 294 S HA 0.192 4.627 4.470 -0.059 0.000 0.270 294 S C -0.802 173.663 174.600 -0.225 0.000 1.152 294 S CA -0.970 57.175 58.200 -0.091 0.000 0.835 294 S CB 1.575 64.722 63.200 -0.088 0.000 1.115 294 S HN 0.060 nan 8.310 nan 0.000 0.459 295 E N 1.096 121.086 120.200 -0.350 0.000 2.346 295 E HA 0.331 4.646 4.350 -0.059 0.000 0.317 295 E C -0.502 175.567 176.600 -0.885 0.000 1.404 295 E CA -0.113 55.822 56.400 -0.775 0.000 1.534 295 E CB -0.179 29.256 29.700 -0.442 0.000 1.309 295 E HN 0.530 nan 8.360 nan 0.000 0.499 296 S N -0.236 115.010 115.700 -0.757 0.000 2.549 296 S HA 0.152 4.587 4.470 -0.059 0.000 0.280 296 S C 0.923 175.477 174.600 -0.076 0.000 1.109 296 S CA -0.432 57.551 58.200 -0.362 0.000 0.905 296 S CB 1.567 64.668 63.200 -0.165 0.000 1.081 296 S HN 0.353 nan 8.310 nan 0.000 0.477 297 T N 0.296 114.889 114.554 0.066 0.000 3.098 297 T HA -0.003 4.312 4.350 -0.059 0.000 0.266 297 T C 0.659 175.440 174.700 0.135 0.000 1.145 297 T CA 0.986 63.205 62.100 0.197 0.000 1.092 297 T CB -0.369 68.586 68.868 0.145 0.000 0.908 297 T HN 0.596 nan 8.240 nan 0.000 0.526 298 D N 1.474 121.920 120.400 0.076 0.000 2.317 298 D HA 0.025 4.630 4.640 -0.059 0.000 0.211 298 D C 0.268 176.617 176.300 0.082 0.000 0.966 298 D CA 0.619 54.656 54.000 0.061 0.000 0.876 298 D CB -0.047 40.768 40.800 0.026 0.000 0.927 298 D HN 0.538 nan 8.370 nan 0.000 0.519 299 D N -0.023 120.445 120.400 0.114 0.000 2.359 299 D HA 0.050 4.655 4.640 -0.059 0.000 0.230 299 D C 1.364 177.785 176.300 0.202 0.000 1.118 299 D CA -0.330 53.754 54.000 0.140 0.000 0.844 299 D CB 1.206 42.085 40.800 0.132 0.000 1.059 299 D HN -0.188 nan 8.370 nan 0.000 0.493 300 S N 3.729 119.530 115.700 0.168 0.000 2.400 300 S HA -0.208 4.227 4.470 -0.059 0.000 0.232 300 S C 2.009 176.753 174.600 0.241 0.000 1.025 300 S CA 0.602 58.913 58.200 0.185 0.000 0.993 300 S CB -0.464 62.822 63.200 0.142 0.000 0.808 300 S HN 0.604 nan 8.310 nan 0.000 0.478 301 L N -0.459 120.903 121.223 0.232 0.000 2.017 301 L HA -0.084 4.221 4.340 -0.059 0.000 0.208 301 L C 2.680 179.744 176.870 0.323 0.000 1.073 301 L CA 2.035 57.041 54.840 0.277 0.000 0.745 301 L CB -0.691 41.500 42.059 0.219 0.000 0.894 301 L HN 0.351 nan 8.230 nan 0.000 0.432 302 Y N 0.361 120.766 120.300 0.175 0.000 2.145 302 Y HA -0.233 4.282 4.550 -0.059 0.000 0.286 302 Y C 2.388 178.404 175.900 0.195 0.000 1.145 302 Y CA 1.663 59.853 58.100 0.150 0.000 1.148 302 Y CB -0.433 38.069 38.460 0.071 0.000 0.981 302 Y HN -0.152 nan 8.280 nan 0.000 0.507 303 V N 0.270 120.268 119.914 0.140 0.000 2.287 303 V HA -0.323 3.762 4.120 -0.059 0.000 0.248 303 V C 2.210 178.374 176.094 0.117 0.000 1.053 303 V CA 2.218 64.568 62.300 0.083 0.000 1.027 303 V CB -1.167 30.776 31.823 0.199 0.000 0.646 303 V HN 0.527 nan 8.190 nan 0.000 0.447 304 F N 1.273 121.285 119.950 0.104 0.000 2.084 304 F HA -0.121 4.371 4.527 -0.059 0.000 0.296 304 F C 2.362 178.258 175.800 0.160 0.000 1.111 304 F CA 1.814 59.922 58.000 0.179 0.000 1.224 304 F CB -0.340 38.810 39.000 0.251 0.000 0.991 304 F HN -0.004 nan 8.300 nan 0.000 0.471 305 K N -1.163 119.268 120.400 0.052 0.000 2.211 305 K HA -0.208 4.076 4.320 -0.059 0.000 0.203 305 K C 1.892 178.442 176.600 -0.083 0.000 1.050 305 K CA 1.255 57.529 56.287 -0.022 0.000 0.945 305 K CB -0.482 32.111 32.500 0.155 0.000 0.732 305 K HN 0.344 nan 8.250 nan 0.000 0.451 306 H N 0.600 119.461 119.070 -0.349 0.000 2.521 306 H HA -0.010 4.510 4.556 -0.059 0.000 0.286 306 H C 1.514 176.640 175.328 -0.337 0.000 1.034 306 H CA 0.679 56.469 56.048 -0.429 0.000 1.278 306 H CB 0.056 29.317 29.762 -0.836 0.000 1.386 306 H HN -0.119 nan 8.280 nan 0.000 0.567 307 V N -0.363 119.252 119.914 -0.498 0.000 2.427 307 V HA -0.199 3.885 4.120 -0.059 0.000 0.248 307 V C 1.572 177.058 176.094 -1.013 0.000 1.051 307 V CA 1.789 63.594 62.300 -0.824 0.000 1.048 307 V CB -0.555 30.589 31.823 -1.132 0.000 0.666 307 V HN 0.372 nan 8.190 nan 0.000 0.456 308 F N -1.253 118.425 119.950 -0.455 0.000 2.714 308 F HA 0.282 4.774 4.527 -0.058 0.000 0.294 308 F C 0.681 176.528 175.800 0.078 0.000 1.120 308 F CA 0.270 58.130 58.000 -0.233 0.000 1.398 308 F CB 0.361 39.230 39.000 -0.219 0.000 1.120 308 F HN -0.158 nan 8.300 nan 0.000 0.589 309 V N 0.701 120.664 119.914 0.082 0.000 2.357 309 V HA 0.214 4.299 4.120 -0.059 0.000 0.281 309 V C 0.282 176.384 176.094 0.013 0.000 1.015 309 V CA -0.743 61.618 62.300 0.103 0.000 0.827 309 V CB 1.362 33.265 31.823 0.132 0.000 1.018 309 V HN -0.049 nan 8.190 nan 0.000 0.432 310 K N 0.882 121.278 120.400 -0.006 0.000 2.243 310 K HA 0.113 4.398 4.320 -0.059 0.000 0.201 310 K C 0.725 177.416 176.600 0.152 0.000 1.051 310 K CA 0.534 56.801 56.287 -0.033 0.000 0.970 310 K CB 0.008 32.487 32.500 -0.034 0.000 0.755 310 K HN 0.607 nan 8.250 nan 0.000 0.465 311 D N 0.633 121.112 120.400 0.131 0.000 2.363 311 D HA 0.094 4.699 4.640 -0.059 0.000 0.240 311 D C 0.080 176.476 176.300 0.160 0.000 1.236 311 D CA 0.146 54.224 54.000 0.130 0.000 0.927 311 D CB 0.578 41.438 40.800 0.101 0.000 1.150 311 D HN 0.143 nan 8.370 nan 0.000 0.458 312 A N 1.344 124.239 122.820 0.125 0.000 2.425 312 A HA 0.348 4.633 4.320 -0.059 0.000 0.242 312 A C -2.088 175.556 177.584 0.100 0.000 1.077 312 A CA -0.774 51.333 52.037 0.116 0.000 0.781 312 A CB -0.423 18.620 19.000 0.072 0.000 1.020 312 A HN 0.299 nan 8.150 nan 0.000 0.494 313 P HA 0.211 nan 4.420 nan 0.000 0.272 313 P C -0.399 176.891 177.300 -0.016 0.000 1.223 313 P CA -0.074 63.058 63.100 0.053 0.000 0.784 313 P CB 0.464 32.200 31.700 0.059 0.000 0.923 314 R N 1.625 122.075 120.500 -0.084 0.000 2.441 314 R HA 0.233 4.538 4.340 -0.059 0.000 0.284 314 R C 0.363 176.486 176.300 -0.295 0.000 1.070 314 R CA -0.215 55.801 56.100 -0.139 0.000 1.047 314 R CB 0.627 30.846 30.300 -0.136 0.000 1.016 314 R HN 0.525 nan 8.270 nan 0.000 0.477 315 E N 3.519 123.628 120.200 -0.152 0.000 2.145 315 E HA 0.162 4.477 4.350 -0.059 0.000 0.262 315 E C -0.999 175.642 176.600 0.069 0.000 0.883 315 E CA -0.403 55.928 56.400 -0.114 0.000 0.748 315 E CB 0.775 30.472 29.700 -0.006 0.000 1.140 315 E HN 0.467 nan 8.360 nan 0.000 0.417 316 Y N 2.790 123.152 120.300 0.104 0.000 2.298 316 Y HA 0.072 4.590 4.550 -0.053 0.000 0.329 316 Y C 1.523 177.547 175.900 0.207 0.000 1.293 316 Y CA -1.014 57.164 58.100 0.130 0.000 1.388 316 Y CB 0.730 39.235 38.460 0.076 0.000 1.309 316 Y HN 0.576 nan 8.280 nan 0.000 0.544 317 I N 1.142 121.959 120.570 0.412 0.000 2.530 317 I HA -0.059 4.076 4.170 -0.059 0.000 0.257 317 I C 1.082 177.349 176.117 0.250 0.000 1.179 317 I CA 1.877 63.384 61.300 0.345 0.000 1.440 317 I CB -0.967 37.170 38.000 0.230 0.000 1.087 317 I HN 0.930 nan 8.210 nan 0.000 0.440 318 G N -0.057 108.872 108.800 0.215 0.000 2.484 318 G HA2 -0.216 3.709 3.960 -0.059 0.000 0.225 318 G HA3 -0.216 3.709 3.960 -0.059 0.000 0.225 318 G C -0.406 174.542 174.900 0.080 0.000 1.250 318 G CA -0.137 45.050 45.100 0.145 0.000 0.926 318 G HN 0.408 nan 8.290 nan 0.000 0.581 319 E N 0.082 120.314 120.200 0.053 0.000 2.200 319 E HA 0.537 4.852 4.350 -0.059 0.000 0.283 319 E C -0.221 176.311 176.600 -0.114 0.000 1.015 319 E CA -0.309 56.095 56.400 0.006 0.000 0.819 319 E CB 1.527 31.272 29.700 0.074 0.000 1.081 319 E HN 0.433 nan 8.360 nan 0.000 0.397 320 I N 3.299 123.663 120.570 -0.344 0.000 2.328 320 I HA 0.188 4.323 4.170 -0.059 0.000 0.287 320 I C -0.601 175.168 176.117 -0.581 0.000 1.012 320 I CA -0.690 60.266 61.300 -0.573 0.000 1.195 320 I CB 1.020 38.387 38.000 -1.055 0.000 1.350 320 I HN 0.302 nan 8.210 nan 0.000 0.464 321 D N 5.884 126.164 120.400 -0.200 0.000 2.256 321 D HA 0.216 4.820 4.640 -0.059 0.000 0.240 321 D C -0.212 176.095 176.300 0.011 0.000 1.062 321 D CA -0.544 53.414 54.000 -0.070 0.000 0.832 321 D CB 1.941 42.781 40.800 0.066 0.000 1.135 321 D HN 0.188 nan 8.370 nan 0.000 0.484 322 K N 2.247 122.693 120.400 0.077 0.000 2.266 322 K HA 0.274 4.559 4.320 -0.059 0.000 0.274 322 K C -1.132 175.420 176.600 -0.079 0.000 1.090 322 K CA -0.540 55.801 56.287 0.091 0.000 0.925 322 K CB 0.259 32.907 32.500 0.246 0.000 1.225 322 K HN 0.098 nan 8.250 nan 0.000 0.458 323 V N 7.310 127.095 119.914 -0.215 0.000 2.470 323 V HA 0.070 4.155 4.120 -0.059 0.000 0.276 323 V C 1.074 177.097 176.094 -0.118 0.000 1.040 323 V CA 0.080 62.203 62.300 -0.296 0.000 1.008 323 V CB 0.563 32.095 31.823 -0.486 0.000 0.990 323 V HN 0.781 nan 8.190 nan 0.000 0.477 324 L N 2.185 123.389 121.223 -0.032 0.000 2.445 324 L HA 0.385 4.690 4.340 -0.059 0.000 0.207 324 L C 0.739 177.650 176.870 0.068 0.000 1.053 324 L CA 0.376 55.227 54.840 0.020 0.000 0.841 324 L CB 0.308 42.389 42.059 0.037 0.000 1.074 324 L HN 0.561 nan 8.230 nan 0.000 0.479 325 D N 0.322 120.812 120.400 0.150 0.000 2.464 325 D HA 0.206 4.811 4.640 -0.059 0.000 0.243 325 D C -2.004 174.420 176.300 0.206 0.000 1.104 325 D CA -1.872 52.229 54.000 0.169 0.000 0.883 325 D CB 1.906 42.836 40.800 0.217 0.000 1.050 325 D HN -0.138 nan 8.370 nan 0.000 0.524 326 P HA -0.132 nan 4.420 nan 0.000 0.215 326 P C 1.194 178.597 177.300 0.171 0.000 1.153 326 P CA 0.884 64.073 63.100 0.149 0.000 0.853 326 P CB 0.594 32.340 31.700 0.077 0.000 0.788 327 E N -0.390 119.877 120.200 0.111 0.000 2.028 327 E HA -0.131 4.184 4.350 -0.059 0.000 0.191 327 E C 1.867 178.499 176.600 0.053 0.000 0.988 327 E CA 1.165 57.608 56.400 0.071 0.000 0.799 327 E CB -0.321 29.405 29.700 0.042 0.000 0.755 327 E HN -0.068 nan 8.360 nan 0.000 0.447 328 V N 0.657 120.600 119.914 0.048 0.000 2.407 328 V HA -0.248 3.837 4.120 -0.059 0.000 0.248 328 V C 2.093 178.117 176.094 -0.116 0.000 1.055 328 V CA 1.882 64.136 62.300 -0.077 0.000 1.049 328 V CB -0.690 31.062 31.823 -0.118 0.000 0.662 328 V HN 0.399 nan 8.190 nan 0.000 0.455 329 Y N 1.560 121.880 120.300 0.034 0.000 2.128 329 Y HA -0.268 4.248 4.550 -0.057 0.000 0.284 329 Y C 2.411 178.352 175.900 0.069 0.000 1.154 329 Y CA 1.652 59.867 58.100 0.191 0.000 1.149 329 Y CB -0.549 38.082 38.460 0.285 0.000 0.976 329 Y HN 0.162 nan 8.280 nan 0.000 0.505 330 A N -0.143 122.734 122.820 0.095 0.000 1.972 330 A HA -0.175 4.110 4.320 -0.059 0.000 0.219 330 A C 2.065 179.597 177.584 -0.087 0.000 1.169 330 A CA 1.815 53.849 52.037 -0.005 0.000 0.635 330 A CB -0.613 18.422 19.000 0.058 0.000 0.810 330 A HN 0.646 nan 8.150 nan 0.000 0.446 331 E N -0.373 119.772 120.200 -0.093 0.000 2.072 331 E HA -0.046 4.269 4.350 -0.059 0.000 0.190 331 E C 1.647 178.159 176.600 -0.147 0.000 0.982 331 E CA 1.096 57.431 56.400 -0.108 0.000 0.803 331 E CB -0.155 29.479 29.700 -0.109 0.000 0.755 331 E HN 0.624 nan 8.360 nan 0.000 0.453 332 L N 0.299 121.387 121.223 -0.225 0.000 2.529 332 L HA 0.125 4.430 4.340 -0.059 0.000 0.223 332 L C 0.013 176.768 176.870 -0.191 0.000 1.113 332 L CA -0.042 54.666 54.840 -0.222 0.000 0.861 332 L CB 0.786 42.637 42.059 -0.346 0.000 1.012 332 L HN -0.114 nan 8.230 nan 0.000 0.461 333 V N 0.543 120.277 119.914 -0.299 0.000 2.525 333 V HA 0.405 4.489 4.120 -0.059 0.000 0.299 333 V C -0.426 175.481 176.094 -0.312 0.000 1.034 333 V CA -0.737 61.357 62.300 -0.343 0.000 0.863 333 V CB 1.829 33.244 31.823 -0.680 0.000 0.999 333 V HN 0.124 nan 8.190 nan 0.000 0.423 334 K N 2.068 122.311 120.400 -0.261 0.000 2.512 334 K HA 0.536 4.821 4.320 -0.059 0.000 0.263 334 K C -1.236 175.146 176.600 -0.364 0.000 0.966 334 K CA -1.087 55.010 56.287 -0.318 0.000 0.851 334 K CB 2.293 34.552 32.500 -0.401 0.000 1.395 334 K HN 0.551 nan 8.250 nan 0.000 0.440 335 D N 0.000 120.245 120.400 -0.258 0.000 6.856 335 D HA 0.000 4.605 4.640 -0.059 0.000 0.175 335 D CA 0.000 53.900 54.000 -0.167 0.000 0.868 335 D CB 0.000 40.748 40.800 -0.087 0.000 0.688 335 D HN 0.000 nan 8.370 nan 0.000 0.683