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 2nzx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFQPLLDAYV ESASIEKMAS KSPPPLKIAV ANWWGDEEIK EFKNSVLYFI DATA SEQUENCE LSQRYTITLH QNPNEFSDLV FGNPXXXXXX XXXYQNAKRV FYTGENESPN DATA SEQUENCE FNLFDYAIGF DELDFNDRYL RMPLYYDRLH HKAESVNDTT APYKLKDNSL DATA SEQUENCE YALKKPSHCF KEKHPNLCAV VNDESDPLKR GFASFVASNP NAPIRNAFYD DATA SEQUENCE ALNSIEPVTG GGSVRNTLGY NVKNKNEFLS QYKFNLCFEN TQGYGYVTEK DATA SEQUENCE IIDAYFSHTI PIYWGSPSVA KDFNPKSFVN VHDFKNFDEA IDYIKYLHTH DATA SEQUENCE KNAYLDMLYE NPLNTLDGKA YFYQNLSFKK ILAFFKTILE NDTIYHDNP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.414 176.300 0.190 0.000 1.140 1 M CA 0.000 55.469 55.300 0.282 0.000 0.988 1 M CB 0.000 32.724 32.600 0.207 0.000 1.302 2 F N 1.538 121.546 119.950 0.095 0.000 2.206 2 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 2 F C 1.878 177.563 175.800 -0.191 0.000 1.090 2 F CA 2.143 60.065 58.000 -0.129 0.000 1.323 2 F CB 0.164 38.936 39.000 -0.381 0.000 1.028 2 F HN 0.782 nan 8.300 nan 0.000 0.492 3 Q N 1.366 121.106 119.800 -0.100 0.000 2.118 3 Q HA -0.204 4.136 4.340 -0.000 0.000 0.211 3 Q C -0.756 175.109 176.000 -0.225 0.000 0.998 3 Q CA 2.820 58.551 55.803 -0.120 0.000 0.872 3 Q CB -1.663 27.131 28.738 0.093 0.000 0.925 3 Q HN 0.263 nan 8.270 nan 0.000 0.414 4 P HA -0.130 nan 4.420 nan 0.000 0.219 4 P C 1.299 178.428 177.300 -0.285 0.000 1.150 4 P CA 0.833 63.820 63.100 -0.189 0.000 0.814 4 P CB -0.079 31.537 31.700 -0.141 0.000 0.787 5 L N -0.076 120.889 121.223 -0.430 0.000 2.056 5 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 5 L C 2.284 178.904 176.870 -0.417 0.000 1.078 5 L CA 1.602 56.167 54.840 -0.459 0.000 0.749 5 L CB -1.770 39.938 42.059 -0.585 0.000 0.901 5 L HN -0.147 nan 8.230 nan 0.000 0.433 6 L N -0.594 120.202 121.223 -0.712 0.000 2.141 6 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 6 L C 1.961 178.750 176.870 -0.135 0.000 1.094 6 L CA 1.707 56.281 54.840 -0.443 0.000 0.763 6 L CB -0.933 40.843 42.059 -0.471 0.000 0.908 6 L HN 0.281 nan 8.230 nan 0.000 0.437 7 D N 0.035 120.342 120.400 -0.156 0.000 2.117 7 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 7 D C 2.193 178.473 176.300 -0.033 0.000 0.982 7 D CA 1.516 55.472 54.000 -0.073 0.000 0.828 7 D CB -0.121 40.631 40.800 -0.080 0.000 0.967 7 D HN 0.494 nan 8.370 nan 0.000 0.464 8 A N 0.157 122.943 122.820 -0.056 0.000 1.930 8 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 8 A C 2.173 179.932 177.584 0.291 0.000 1.175 8 A CA 1.083 53.116 52.037 -0.006 0.000 0.627 8 A CB -0.960 17.867 19.000 -0.288 0.000 0.815 8 A HN 0.300 nan 8.150 nan 0.000 0.443 9 Y N 0.764 121.231 120.300 0.277 0.000 2.145 9 Y HA -0.193 4.356 4.550 -0.000 0.000 0.286 9 Y C 2.330 178.275 175.900 0.074 0.000 1.145 9 Y CA 1.938 60.232 58.100 0.324 0.000 1.148 9 Y CB -0.485 38.032 38.460 0.094 0.000 0.981 9 Y HN 0.058 nan 8.280 nan 0.000 0.507 10 V N 0.665 120.535 119.914 -0.073 0.000 2.343 10 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 10 V C 2.360 178.356 176.094 -0.162 0.000 1.051 10 V CA 2.207 64.412 62.300 -0.159 0.000 1.036 10 V CB -0.571 31.239 31.823 -0.021 0.000 0.654 10 V HN 0.370 nan 8.190 nan 0.000 0.451 11 E N 0.573 120.734 120.200 -0.064 0.000 2.106 11 E HA -0.154 4.195 4.350 -0.000 0.000 0.192 11 E C 2.504 179.064 176.600 -0.066 0.000 0.984 11 E CA 1.587 57.961 56.400 -0.044 0.000 0.806 11 E CB -0.569 29.135 29.700 0.007 0.000 0.750 11 E HN 0.745 nan 8.360 nan 0.000 0.458 12 S N 0.321 116.008 115.700 -0.021 0.000 2.469 12 S HA 0.002 4.472 4.470 -0.000 0.000 0.238 12 S C 1.805 176.246 174.600 -0.264 0.000 0.998 12 S CA 0.905 59.110 58.200 0.008 0.000 0.957 12 S CB 0.008 63.339 63.200 0.217 0.000 0.764 12 S HN 0.193 nan 8.310 nan 0.000 0.514 13 A N 0.580 123.018 122.820 -0.637 0.000 2.345 13 A HA 0.487 4.807 4.320 -0.000 0.000 0.225 13 A C 0.999 178.170 177.584 -0.688 0.000 1.243 13 A CA -0.004 51.216 52.037 -1.362 0.000 0.875 13 A CB -0.241 17.933 19.000 -1.378 0.000 0.929 13 A HN 0.441 nan 8.150 nan 0.000 0.502 14 S N 1.010 116.526 115.700 -0.306 0.000 2.499 14 S HA 0.609 5.079 4.470 -0.000 0.000 0.275 14 S C -0.115 174.448 174.600 -0.061 0.000 1.257 14 S CA -0.378 57.735 58.200 -0.145 0.000 1.050 14 S CB -0.176 62.974 63.200 -0.083 0.000 0.937 14 S HN 0.585 nan 8.310 nan 0.000 0.490 15 I N 0.933 121.486 120.570 -0.029 0.000 3.195 15 I HA 0.645 4.815 4.170 -0.000 0.000 0.313 15 I C -0.888 175.221 176.117 -0.014 0.000 1.237 15 I CA -1.395 59.909 61.300 0.007 0.000 0.963 15 I CB 1.750 39.783 38.000 0.056 0.000 1.278 15 I HN 0.340 nan 8.210 nan 0.000 0.460 16 E N 2.441 122.631 120.200 -0.017 0.000 2.392 16 E HA 0.122 4.472 4.350 -0.000 0.000 0.264 16 E C -0.548 176.028 176.600 -0.040 0.000 1.024 16 E CA -0.434 55.950 56.400 -0.027 0.000 0.903 16 E CB 0.681 30.364 29.700 -0.028 0.000 0.963 16 E HN 0.368 nan 8.360 nan 0.000 0.432 17 K N 3.530 123.906 120.400 -0.040 0.000 2.412 17 K HA 0.019 4.339 4.320 -0.000 0.000 0.281 17 K C -0.121 176.443 176.600 -0.059 0.000 1.027 17 K CA -0.331 55.927 56.287 -0.050 0.000 0.989 17 K CB 0.464 32.940 32.500 -0.039 0.000 0.935 17 K HN 0.517 nan 8.250 nan 0.000 0.475 18 M N 4.282 123.836 119.600 -0.077 0.000 2.284 18 M HA -0.012 4.468 4.480 -0.000 0.000 0.351 18 M C -0.391 175.868 176.300 -0.067 0.000 1.443 18 M CA 0.549 55.796 55.300 -0.087 0.000 1.031 18 M CB 0.403 32.936 32.600 -0.112 0.000 1.893 18 M HN 0.644 nan 8.290 nan 0.000 0.456 19 A N 4.879 127.661 122.820 -0.063 0.000 2.489 19 A HA 0.336 4.656 4.320 -0.000 0.000 0.289 19 A C 0.917 178.473 177.584 -0.046 0.000 1.216 19 A CA 0.403 52.411 52.037 -0.049 0.000 0.883 19 A CB -0.764 18.209 19.000 -0.045 0.000 1.110 19 A HN 1.151 nan 8.150 nan 0.000 0.523 20 S N 1.427 117.104 115.700 -0.039 0.000 3.635 20 S HA -0.186 4.284 4.470 -0.000 0.000 0.328 20 S C 0.436 175.015 174.600 -0.035 0.000 1.135 20 S CA 1.373 59.554 58.200 -0.033 0.000 0.942 20 S CB -1.692 61.492 63.200 -0.027 0.000 0.930 20 S HN 1.095 nan 8.310 nan 0.000 0.512 21 K N -1.165 119.210 120.400 -0.043 0.000 3.077 21 K HA -0.175 4.145 4.320 -0.000 0.000 0.264 21 K C -0.335 176.241 176.600 -0.040 0.000 1.008 21 K CA 0.904 57.166 56.287 -0.042 0.000 0.740 21 K CB -2.048 30.434 32.500 -0.030 0.000 1.273 21 K HN 0.516 nan 8.250 nan 0.000 0.477 22 S N 0.358 116.028 115.700 -0.049 0.000 2.383 22 S HA 0.182 4.652 4.470 -0.000 0.000 0.227 22 S C -2.346 172.219 174.600 -0.058 0.000 1.261 22 S CA -0.952 57.222 58.200 -0.043 0.000 1.262 22 S CB 0.411 63.587 63.200 -0.039 0.000 0.992 22 S HN 0.145 nan 8.310 nan 0.000 0.491 23 P HA 0.262 nan 4.420 nan 0.000 0.275 23 P C -2.496 174.779 177.300 -0.041 0.000 1.276 23 P CA -1.365 61.680 63.100 -0.091 0.000 0.782 23 P CB -0.271 31.367 31.700 -0.103 0.000 0.851 24 P HA 0.032 nan 4.420 nan 0.000 0.266 24 P C -2.402 174.964 177.300 0.109 0.000 1.193 24 P CA -1.133 61.992 63.100 0.042 0.000 0.770 24 P CB -0.593 31.142 31.700 0.059 0.000 0.836 25 P HA 0.106 nan 4.420 nan 0.000 0.271 25 P C -0.778 176.545 177.300 0.039 0.000 1.216 25 P CA 0.096 63.227 63.100 0.051 0.000 0.771 25 P CB 0.510 32.230 31.700 0.033 0.000 0.864 26 L N 3.731 124.939 121.223 -0.024 0.000 2.404 26 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 26 L C -0.780 176.014 176.870 -0.126 0.000 0.980 26 L CA -0.730 54.032 54.840 -0.130 0.000 0.836 26 L CB 1.785 43.639 42.059 -0.343 0.000 1.238 26 L HN 0.051 nan 8.230 nan 0.000 0.408 27 K N 5.911 126.240 120.400 -0.118 0.000 2.240 27 K HA 0.664 4.983 4.320 -0.000 0.000 0.271 27 K C -1.055 175.457 176.600 -0.146 0.000 1.018 27 K CA -0.004 56.151 56.287 -0.220 0.000 0.874 27 K CB 1.263 33.623 32.500 -0.233 0.000 1.098 27 K HN 0.566 nan 8.250 nan 0.000 0.458 28 I N 2.299 122.780 120.570 -0.149 0.000 2.436 28 I HA 0.436 4.605 4.170 -0.000 0.000 0.289 28 I C -0.304 175.816 176.117 0.005 0.000 1.010 28 I CA -1.219 60.084 61.300 0.006 0.000 1.098 28 I CB 2.072 40.083 38.000 0.019 0.000 1.266 28 I HN 0.552 nan 8.210 nan 0.000 0.434 29 A N 6.727 129.600 122.820 0.088 0.000 2.328 29 A HA 0.746 5.066 4.320 -0.000 0.000 0.284 29 A C -0.161 177.343 177.584 -0.133 0.000 1.160 29 A CA -0.368 51.695 52.037 0.043 0.000 0.818 29 A CB 0.810 19.861 19.000 0.086 0.000 1.087 29 A HN 0.628 nan 8.150 nan 0.000 0.504 30 V N -0.798 118.935 119.914 -0.302 0.000 3.164 30 V HA 0.916 5.035 4.120 -0.000 0.000 0.313 30 V C 0.510 176.112 176.094 -0.820 0.000 1.188 30 V CA -0.776 61.127 62.300 -0.662 0.000 1.058 30 V CB 0.877 32.124 31.823 -0.961 0.000 1.110 30 V HN 1.840 nan 8.190 nan 0.000 0.453 31 A N 1.348 123.344 122.820 -1.373 0.000 2.580 31 A HA 0.148 4.467 4.320 -0.000 0.000 0.244 31 A C 0.908 177.990 177.584 -0.838 0.000 1.045 31 A CA 0.498 51.794 52.037 -1.236 0.000 0.761 31 A CB -0.837 16.918 19.000 -2.075 0.000 0.962 31 A HN 0.939 nan 8.150 nan 0.000 0.512 32 N N 1.892 120.374 118.700 -0.363 0.000 2.309 32 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 32 N C 1.532 177.036 175.510 -0.009 0.000 1.018 32 N CA 1.682 54.666 53.050 -0.110 0.000 0.876 32 N CB -0.169 38.349 38.487 0.052 0.000 0.972 32 N HN 0.975 nan 8.380 nan 0.000 0.434 33 W N -0.879 120.407 121.300 -0.022 0.000 2.678 33 W HA 0.139 4.799 4.660 -0.000 0.000 0.256 33 W C -0.493 176.140 176.519 0.190 0.000 1.280 33 W CA -0.829 56.557 57.345 0.070 0.000 1.345 33 W CB -0.996 28.507 29.460 0.073 0.000 1.118 33 W HN -0.136 nan 8.180 nan 0.000 0.629 34 W N 2.994 123.967 121.300 -0.546 0.000 2.314 34 W HA 0.326 4.986 4.660 -0.000 0.000 0.339 34 W C 0.951 177.389 176.519 -0.135 0.000 1.293 34 W CA 0.321 57.372 57.345 -0.489 0.000 1.288 34 W CB -0.089 29.026 29.460 -0.575 0.000 1.186 34 W HN -0.127 nan 8.180 nan 0.000 0.566 35 G N 2.091 110.988 108.800 0.161 0.000 2.557 35 G HA2 0.137 4.097 3.960 -0.000 0.000 0.302 35 G HA3 0.137 4.097 3.960 -0.000 0.000 0.302 35 G C 0.388 175.313 174.900 0.041 0.000 1.311 35 G CA -0.498 44.666 45.100 0.107 0.000 1.030 35 G HN 0.349 nan 8.290 nan 0.000 0.509 36 D N -0.522 119.897 120.400 0.031 0.000 2.221 36 D HA -0.092 4.547 4.640 -0.000 0.000 0.204 36 D C 2.123 178.397 176.300 -0.044 0.000 0.982 36 D CA 1.015 55.018 54.000 0.005 0.000 0.857 36 D CB 0.169 40.977 40.800 0.015 0.000 0.934 36 D HN 0.599 nan 8.370 nan 0.000 0.475 37 E N 0.155 120.322 120.200 -0.055 0.000 2.072 37 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 37 E C 1.797 178.278 176.600 -0.198 0.000 0.985 37 E CA 0.837 57.180 56.400 -0.094 0.000 0.801 37 E CB 0.089 29.751 29.700 -0.063 0.000 0.750 37 E HN 0.237 nan 8.360 nan 0.000 0.452 38 E N 0.474 120.486 120.200 -0.314 0.000 2.152 38 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 38 E C 1.930 178.086 176.600 -0.740 0.000 0.983 38 E CA 0.463 56.435 56.400 -0.712 0.000 0.818 38 E CB 0.026 28.944 29.700 -1.305 0.000 0.758 38 E HN 0.191 nan 8.360 nan 0.000 0.467 39 I N 0.862 121.225 120.570 -0.345 0.000 2.202 39 I HA -0.234 3.935 4.170 -0.000 0.000 0.242 39 I C 2.203 178.247 176.117 -0.122 0.000 1.091 39 I CA 1.250 62.487 61.300 -0.105 0.000 1.368 39 I CB -0.710 37.315 38.000 0.042 0.000 1.058 39 I HN 0.114 nan 8.210 nan 0.000 0.410 40 K N 0.938 121.259 120.400 -0.131 0.000 2.020 40 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 40 K C 2.132 178.646 176.600 -0.143 0.000 1.050 40 K CA 2.029 58.243 56.287 -0.121 0.000 0.929 40 K CB -0.155 32.291 32.500 -0.089 0.000 0.714 40 K HN 0.302 nan 8.250 nan 0.000 0.443 41 E N -0.394 119.703 120.200 -0.171 0.000 2.058 41 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 41 E C 1.933 178.470 176.600 -0.105 0.000 0.997 41 E CA 1.364 57.678 56.400 -0.142 0.000 0.801 41 E CB -0.250 29.326 29.700 -0.206 0.000 0.746 41 E HN 0.349 nan 8.360 nan 0.000 0.450 42 F N 1.853 121.591 119.950 -0.355 0.000 2.134 42 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 42 F C 1.942 177.552 175.800 -0.318 0.000 1.097 42 F CA 1.557 59.403 58.000 -0.257 0.000 1.264 42 F CB -0.053 38.825 39.000 -0.203 0.000 1.001 42 F HN -0.098 nan 8.300 nan 0.000 0.479 43 K N -0.367 119.691 120.400 -0.570 0.000 2.442 43 K HA -0.154 4.166 4.320 -0.000 0.000 0.198 43 K C 1.204 177.432 176.600 -0.620 0.000 1.044 43 K CA 0.900 56.456 56.287 -1.218 0.000 0.948 43 K CB -0.326 31.696 32.500 -0.797 0.000 0.762 43 K HN 0.324 nan 8.250 nan 0.000 0.472 44 N N 1.129 119.669 118.700 -0.265 0.000 2.203 44 N HA -0.011 4.729 4.740 -0.000 0.000 0.207 44 N C -0.316 175.245 175.510 0.085 0.000 1.130 44 N CA 0.003 53.043 53.050 -0.017 0.000 0.861 44 N CB 0.660 39.182 38.487 0.060 0.000 1.005 44 N HN 0.116 nan 8.380 nan 0.000 0.507 45 S N -0.860 114.820 115.700 -0.034 0.000 2.603 45 S HA 0.120 4.590 4.470 -0.000 0.000 0.268 45 S C 1.535 176.029 174.600 -0.177 0.000 1.317 45 S CA -0.611 57.609 58.200 0.034 0.000 1.012 45 S CB 1.889 65.108 63.200 0.032 0.000 0.926 45 S HN -0.095 nan 8.310 nan 0.000 0.539 46 V N 1.799 121.578 119.914 -0.225 0.000 2.343 46 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 46 V C 2.152 178.120 176.094 -0.211 0.000 1.051 46 V CA 2.063 64.094 62.300 -0.447 0.000 1.036 46 V CB -0.760 30.982 31.823 -0.136 0.000 0.654 46 V HN 0.858 nan 8.190 nan 0.000 0.451 47 L N -0.328 120.848 121.223 -0.077 0.000 2.042 47 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 47 L C 2.212 178.912 176.870 -0.284 0.000 1.076 47 L CA 2.731 57.482 54.840 -0.149 0.000 0.749 47 L CB -1.119 40.936 42.059 -0.007 0.000 0.893 47 L HN 0.574 nan 8.230 nan 0.000 0.432 48 Y N -1.202 118.829 120.300 -0.448 0.000 2.200 48 Y HA -0.290 4.260 4.550 -0.000 0.000 0.290 48 Y C 2.396 178.112 175.900 -0.306 0.000 1.137 48 Y CA 1.950 59.749 58.100 -0.500 0.000 1.163 48 Y CB -0.464 37.563 38.460 -0.722 0.000 0.988 48 Y HN 0.267 nan 8.280 nan 0.000 0.518 49 F N 0.236 120.080 119.950 -0.176 0.000 2.095 49 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 49 F C 2.004 177.614 175.800 -0.317 0.000 1.104 49 F CA 1.999 59.883 58.000 -0.193 0.000 1.232 49 F CB -0.369 38.448 39.000 -0.306 0.000 0.987 49 F HN 0.034 nan 8.300 nan 0.000 0.475 50 I N 0.174 120.456 120.570 -0.480 0.000 2.179 50 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 50 I C 2.240 178.071 176.117 -0.477 0.000 1.088 50 I CA 1.303 62.192 61.300 -0.686 0.000 1.357 50 I CB -0.470 37.084 38.000 -0.742 0.000 1.051 50 I HN 0.186 nan 8.210 nan 0.000 0.409 51 L N 0.154 121.115 121.223 -0.435 0.000 2.093 51 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 51 L C 2.677 179.388 176.870 -0.265 0.000 1.085 51 L CA 1.460 56.119 54.840 -0.302 0.000 0.755 51 L CB -0.718 41.072 42.059 -0.448 0.000 0.904 51 L HN 0.362 nan 8.230 nan 0.000 0.435 52 S N -0.946 114.481 115.700 -0.455 0.000 2.500 52 S HA -0.166 4.303 4.470 -0.000 0.000 0.239 52 S C 1.743 176.159 174.600 -0.306 0.000 0.989 52 S CA 0.636 58.601 58.200 -0.393 0.000 0.951 52 S CB -0.227 62.729 63.200 -0.406 0.000 0.759 52 S HN 0.427 nan 8.310 nan 0.000 0.523 53 Q N 0.387 119.976 119.800 -0.351 0.000 2.435 53 Q HA 0.208 4.548 4.340 -0.000 0.000 0.207 53 Q C 1.227 177.072 176.000 -0.257 0.000 0.956 53 Q CA 0.565 56.187 55.803 -0.302 0.000 0.917 53 Q CB -0.037 28.521 28.738 -0.299 0.000 0.997 53 Q HN 0.509 nan 8.270 nan 0.000 0.497 54 R N -1.227 119.096 120.500 -0.294 0.000 2.541 54 R HA 0.246 4.586 4.340 -0.000 0.000 0.332 54 R C -0.485 175.386 176.300 -0.716 0.000 0.951 54 R CA 0.022 55.822 56.100 -0.499 0.000 1.136 54 R CB 0.969 30.876 30.300 -0.655 0.000 1.449 54 R HN 0.108 nan 8.270 nan 0.000 0.531 55 Y N -1.009 119.186 120.300 -0.176 0.000 2.581 55 Y HA 0.298 4.848 4.550 -0.000 0.000 0.337 55 Y C -0.093 175.705 175.900 -0.170 0.000 1.108 55 Y CA -0.841 57.166 58.100 -0.156 0.000 1.033 55 Y CB 1.755 40.113 38.460 -0.170 0.000 1.318 55 Y HN -0.312 nan 8.280 nan 0.000 0.459 56 T N 4.000 118.584 114.554 0.049 0.000 2.762 56 T HA 0.499 4.849 4.350 -0.000 0.000 0.303 56 T C -0.068 174.618 174.700 -0.023 0.000 0.977 56 T CA -0.337 61.758 62.100 -0.009 0.000 0.961 56 T CB -0.459 68.410 68.868 0.003 0.000 0.944 56 T HN 0.297 nan 8.240 nan 0.000 0.481 57 I N 3.089 123.608 120.570 -0.085 0.000 2.428 57 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 57 I C 0.603 176.716 176.117 -0.007 0.000 1.019 57 I CA -0.343 60.892 61.300 -0.108 0.000 1.351 57 I CB 1.041 38.856 38.000 -0.309 0.000 1.412 57 I HN 0.427 nan 8.210 nan 0.000 0.513 58 T N 7.075 121.613 114.554 -0.025 0.000 2.812 58 T HA 0.536 4.886 4.350 -0.000 0.000 0.282 58 T C -0.227 174.447 174.700 -0.043 0.000 0.990 58 T CA -0.535 61.562 62.100 -0.004 0.000 0.960 58 T CB 1.176 70.014 68.868 -0.049 0.000 0.948 58 T HN 0.273 nan 8.240 nan 0.000 0.438 59 L N 3.815 125.081 121.223 0.072 0.000 2.325 59 L HA 0.535 4.875 4.340 -0.000 0.000 0.279 59 L C -0.203 176.752 176.870 0.141 0.000 1.054 59 L CA -0.974 53.917 54.840 0.085 0.000 0.804 59 L CB 0.780 42.947 42.059 0.180 0.000 1.200 59 L HN 0.545 nan 8.230 nan 0.000 0.436 60 H N 2.108 121.209 119.070 0.051 0.000 2.529 60 H HA 0.327 4.882 4.556 -0.000 0.000 0.348 60 H C -0.474 174.860 175.328 0.011 0.000 1.079 60 H CA -0.564 55.514 56.048 0.051 0.000 1.198 60 H CB 2.170 31.984 29.762 0.087 0.000 1.521 60 H HN 0.561 nan 8.280 nan 0.000 0.514 61 Q N 1.072 120.947 119.800 0.125 0.000 2.189 61 Q HA 0.092 4.432 4.340 -0.000 0.000 0.223 61 Q C 0.127 176.167 176.000 0.067 0.000 0.828 61 Q CA -0.215 55.616 55.803 0.046 0.000 0.967 61 Q CB 1.111 29.852 28.738 0.006 0.000 1.139 61 Q HN 0.329 nan 8.270 nan 0.000 0.497 62 N N 2.200 120.926 118.700 0.043 0.000 2.422 62 N HA 0.075 4.815 4.740 -0.000 0.000 0.264 62 N C -1.786 173.712 175.510 -0.020 0.000 1.063 62 N CA -1.661 51.381 53.050 -0.013 0.000 0.959 62 N CB 1.364 39.801 38.487 -0.084 0.000 1.087 62 N HN -0.035 nan 8.380 nan 0.000 0.483 63 P HA -0.035 nan 4.420 nan 0.000 0.230 63 P C -0.425 176.664 177.300 -0.351 0.000 1.158 63 P CA 0.922 63.866 63.100 -0.260 0.000 0.769 63 P CB 0.212 31.773 31.700 -0.233 0.000 0.807 64 N N 0.285 118.838 118.700 -0.246 0.000 2.575 64 N HA 0.141 4.880 4.740 -0.000 0.000 0.275 64 N C -0.198 175.122 175.510 -0.316 0.000 1.202 64 N CA -0.132 52.749 53.050 -0.281 0.000 0.945 64 N CB 0.227 38.593 38.487 -0.202 0.000 1.247 64 N HN 0.234 nan 8.380 nan 0.000 0.510 65 E N 0.116 120.125 120.200 -0.318 0.000 2.340 65 E HA 0.283 4.633 4.350 -0.000 0.000 0.273 65 E C -0.963 175.527 176.600 -0.182 0.000 0.891 65 E CA -0.751 55.466 56.400 -0.304 0.000 0.757 65 E CB 1.837 31.293 29.700 -0.406 0.000 1.231 65 E HN 0.062 nan 8.360 nan 0.000 0.439 66 F N 1.012 120.974 119.950 0.020 0.000 2.399 66 F HA 0.279 4.806 4.527 -0.000 0.000 0.342 66 F C 0.755 176.706 175.800 0.252 0.000 1.106 66 F CA 0.197 58.260 58.000 0.105 0.000 1.196 66 F CB 1.214 40.261 39.000 0.079 0.000 1.163 66 F HN 0.187 nan 8.300 nan 0.000 0.547 67 S N 0.987 116.950 115.700 0.438 0.000 2.595 67 S HA 0.208 4.678 4.470 -0.000 0.000 0.281 67 S C 0.047 174.773 174.600 0.210 0.000 1.117 67 S CA -0.850 57.548 58.200 0.330 0.000 0.873 67 S CB 1.910 65.304 63.200 0.324 0.000 1.108 67 S HN 0.574 nan 8.310 nan 0.000 0.477 68 D N 0.601 121.072 120.400 0.119 0.000 2.162 68 D HA 0.133 4.773 4.640 -0.000 0.000 0.203 68 D C 0.188 176.550 176.300 0.104 0.000 0.967 68 D CA 1.221 55.268 54.000 0.077 0.000 0.840 68 D CB 0.216 41.023 40.800 0.012 0.000 0.972 68 D HN 0.278 nan 8.370 nan 0.000 0.482 69 L N 0.086 121.394 121.223 0.141 0.000 2.393 69 L HA 0.448 4.787 4.340 -0.000 0.000 0.260 69 L C -0.891 176.119 176.870 0.233 0.000 1.002 69 L CA -0.900 54.056 54.840 0.194 0.000 0.818 69 L CB 3.258 45.490 42.059 0.289 0.000 1.369 69 L HN -0.382 nan 8.230 nan 0.000 0.412 70 V N 1.703 121.733 119.914 0.194 0.000 2.444 70 V HA 0.445 4.564 4.120 -0.000 0.000 0.294 70 V C -0.491 175.695 176.094 0.154 0.000 1.022 70 V CA -0.294 62.086 62.300 0.133 0.000 0.850 70 V CB 1.572 33.424 31.823 0.049 0.000 0.992 70 V HN 0.436 nan 8.190 nan 0.000 0.426 71 F N 2.282 122.229 119.950 -0.006 0.000 2.452 71 F HA 0.841 5.368 4.527 -0.000 0.000 0.353 71 F C 1.348 177.144 175.800 -0.006 0.000 1.089 71 F CA 1.154 59.185 58.000 0.052 0.000 1.080 71 F CB 1.461 40.473 39.000 0.019 0.000 1.399 71 F HN 0.772 nan 8.300 nan 0.000 0.492 72 G N 1.617 110.598 108.800 0.301 0.000 2.509 72 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.259 72 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.259 72 G C -0.851 174.009 174.900 -0.066 0.000 1.169 72 G CA 0.236 45.391 45.100 0.091 0.000 0.953 72 G HN 1.053 nan 8.290 nan 0.000 0.563 73 N N 1.022 119.725 118.700 0.004 0.000 3.304 73 N HA 0.415 5.155 4.740 -0.000 0.000 0.187 73 N C -1.734 173.871 175.510 0.159 0.000 1.482 73 N CA 0.068 53.164 53.050 0.077 0.000 0.785 73 N CB 0.725 39.114 38.487 -0.163 0.000 1.619 73 N HN 0.746 nan 8.380 nan 0.000 0.624 85 Q N 1.406 121.196 119.800 -0.018 0.000 2.096 85 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 85 Q C 1.198 177.014 176.000 -0.308 0.000 0.993 85 Q CA 2.245 57.950 55.803 -0.163 0.000 0.862 85 Q CB -0.131 28.546 28.738 -0.101 0.000 0.915 85 Q HN 0.623 nan 8.270 nan 0.000 0.416 86 N N -0.864 117.779 118.700 -0.094 0.000 2.279 86 N HA 0.315 5.055 4.740 -0.000 0.000 0.226 86 N C -0.944 174.677 175.510 0.185 0.000 1.126 86 N CA -0.145 52.947 53.050 0.069 0.000 0.846 86 N CB 0.357 38.926 38.487 0.137 0.000 1.050 86 N HN 0.183 nan 8.380 nan 0.000 0.502 87 A N 0.632 123.520 122.820 0.114 0.000 2.298 87 A HA 0.310 4.630 4.320 -0.000 0.000 0.302 87 A C 0.043 177.773 177.584 0.242 0.000 1.177 87 A CA -0.461 51.693 52.037 0.196 0.000 0.912 87 A CB 0.571 19.695 19.000 0.206 0.000 1.331 87 A HN 0.208 nan 8.150 nan 0.000 0.504 88 K N 0.909 121.438 120.400 0.216 0.000 2.220 88 K HA 0.185 4.505 4.320 -0.000 0.000 0.283 88 K C -0.513 176.226 176.600 0.231 0.000 1.098 88 K CA 0.081 56.511 56.287 0.238 0.000 0.928 88 K CB -0.048 32.559 32.500 0.178 0.000 1.214 88 K HN 0.561 nan 8.250 nan 0.000 0.442 89 R N 2.240 122.896 120.500 0.261 0.000 2.297 89 R HA 0.329 4.669 4.340 -0.000 0.000 0.308 89 R C -0.761 175.767 176.300 0.381 0.000 1.029 89 R CA -0.812 55.435 56.100 0.245 0.000 0.929 89 R CB 1.591 31.930 30.300 0.064 0.000 1.046 89 R HN 0.178 nan 8.270 nan 0.000 0.461 90 V N 4.462 124.513 119.914 0.229 0.000 2.444 90 V HA 0.255 4.374 4.120 -0.000 0.000 0.294 90 V C -0.615 175.471 176.094 -0.014 0.000 1.022 90 V CA -0.821 61.498 62.300 0.031 0.000 0.850 90 V CB 1.212 32.718 31.823 -0.528 0.000 0.992 90 V HN 0.586 nan 8.190 nan 0.000 0.426 91 F N 6.185 125.980 119.950 -0.257 0.000 2.396 91 F HA 0.662 5.189 4.527 -0.000 0.000 0.343 91 F C -0.962 174.768 175.800 -0.117 0.000 1.104 91 F CA -0.138 57.457 58.000 -0.676 0.000 1.161 91 F CB 0.750 39.149 39.000 -1.003 0.000 1.146 91 F HN 0.526 nan 8.300 nan 0.000 0.522 92 Y N 5.132 124.971 120.300 -0.768 0.000 2.299 92 Y HA 0.391 4.941 4.550 -0.000 0.000 0.318 92 Y C -1.222 174.424 175.900 -0.422 0.000 1.205 92 Y CA -0.950 56.947 58.100 -0.339 0.000 1.106 92 Y CB 1.000 39.543 38.460 0.138 0.000 1.246 92 Y HN 0.780 nan 8.280 nan 0.000 0.415 93 T N 2.385 116.743 114.554 -0.326 0.000 2.883 93 T HA 0.557 4.906 4.350 -0.000 0.000 0.301 93 T C 0.615 175.268 174.700 -0.078 0.000 1.158 93 T CA 0.027 61.962 62.100 -0.274 0.000 1.007 93 T CB 1.373 70.073 68.868 -0.280 0.000 1.186 93 T HN 0.796 nan 8.240 nan 0.000 0.499 94 G N 1.300 110.082 108.800 -0.029 0.000 2.777 94 G HA2 0.163 4.123 3.960 -0.000 0.000 0.211 94 G HA3 0.163 4.123 3.960 -0.000 0.000 0.211 94 G C 0.367 175.384 174.900 0.195 0.000 1.149 94 G CA 0.012 45.158 45.100 0.076 0.000 0.785 94 G HN 0.631 nan 8.290 nan 0.000 0.536 95 E N 0.679 120.971 120.200 0.153 0.000 2.391 95 E HA 0.027 4.377 4.350 -0.000 0.000 0.255 95 E C -0.335 176.296 176.600 0.053 0.000 1.187 95 E CA -0.571 55.905 56.400 0.127 0.000 0.941 95 E CB 0.482 30.241 29.700 0.099 0.000 1.010 95 E HN 0.070 nan 8.360 nan 0.000 0.458 96 N N 1.858 120.370 118.700 -0.312 0.000 2.895 96 N HA -0.034 4.705 4.740 -0.000 0.000 0.277 96 N C -1.067 174.442 175.510 -0.002 0.000 1.185 96 N CA 0.254 52.829 53.050 -0.792 0.000 1.106 96 N CB -0.166 37.617 38.487 -1.174 0.000 1.422 96 N HN 0.382 nan 8.380 nan 0.000 0.521 97 E N 0.907 121.361 120.200 0.423 0.000 2.274 97 E HA 0.281 4.631 4.350 -0.000 0.000 0.269 97 E C -1.000 175.812 176.600 0.352 0.000 0.891 97 E CA -0.536 56.075 56.400 0.353 0.000 0.784 97 E CB 0.997 30.882 29.700 0.309 0.000 1.225 97 E HN 0.236 nan 8.360 nan 0.000 0.412 98 S N 3.907 119.668 115.700 0.101 0.000 2.603 98 S HA 0.375 4.845 4.470 -0.000 0.000 0.268 98 S C -2.343 171.985 174.600 -0.454 0.000 1.317 98 S CA -0.993 57.107 58.200 -0.167 0.000 1.012 98 S CB 0.743 63.843 63.200 -0.167 0.000 0.926 98 S HN 0.451 nan 8.310 nan 0.000 0.539 99 P HA 0.213 nan 4.420 nan 0.000 0.275 99 P C -0.873 175.802 177.300 -1.042 0.000 1.228 99 P CA -0.465 61.624 63.100 -1.685 0.000 0.786 99 P CB 0.232 30.894 31.700 -1.730 0.000 0.927 100 N N 1.415 119.661 118.700 -0.758 0.000 2.500 100 N HA 0.188 4.927 4.740 -0.000 0.000 0.236 100 N C -0.067 175.352 175.510 -0.151 0.000 1.022 100 N CA -0.347 52.560 53.050 -0.237 0.000 0.935 100 N CB -0.128 38.375 38.487 0.026 0.000 1.147 100 N HN 0.200 nan 8.380 nan 0.000 0.512 101 F N 1.695 121.680 119.950 0.057 0.000 2.802 101 F HA 0.096 4.623 4.527 -0.000 0.000 0.300 101 F C 1.792 177.654 175.800 0.102 0.000 1.168 101 F CA -0.020 58.048 58.000 0.113 0.000 1.433 101 F CB -0.019 39.099 39.000 0.197 0.000 1.115 101 F HN 0.576 nan 8.300 nan 0.000 0.582 102 N N 0.220 119.050 118.700 0.217 0.000 2.216 102 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 102 N C 1.894 177.469 175.510 0.108 0.000 1.017 102 N CA 1.136 54.274 53.050 0.147 0.000 0.861 102 N CB -0.191 38.355 38.487 0.098 0.000 0.986 102 N HN 0.332 nan 8.380 nan 0.000 0.428 103 L N -0.869 120.385 121.223 0.052 0.000 2.202 103 L HA 0.166 4.506 4.340 -0.000 0.000 0.205 103 L C -0.012 176.652 176.870 -0.343 0.000 1.083 103 L CA 0.407 55.146 54.840 -0.168 0.000 0.790 103 L CB -0.042 41.861 42.059 -0.260 0.000 0.942 103 L HN -0.075 nan 8.230 nan 0.000 0.452 104 F N -0.021 119.969 119.950 0.067 0.000 2.436 104 F HA 0.189 4.715 4.527 -0.000 0.000 0.340 104 F C 1.257 177.136 175.800 0.133 0.000 1.113 104 F CA -0.722 57.337 58.000 0.098 0.000 1.022 104 F CB 0.984 40.024 39.000 0.066 0.000 1.128 104 F HN -0.094 nan 8.300 nan 0.000 0.466 105 D N 1.753 122.316 120.400 0.273 0.000 2.117 105 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 105 D C -0.272 175.788 176.300 -0.398 0.000 0.982 105 D CA 1.871 55.881 54.000 0.016 0.000 0.828 105 D CB 0.148 40.984 40.800 0.060 0.000 0.967 105 D HN 0.343 nan 8.370 nan 0.000 0.464 106 Y N -0.868 119.596 120.300 0.274 0.000 2.609 106 Y HA 0.564 5.114 4.550 -0.000 0.000 0.342 106 Y C -0.236 175.841 175.900 0.296 0.000 1.058 106 Y CA -1.153 57.089 58.100 0.235 0.000 1.055 106 Y CB 2.156 40.625 38.460 0.016 0.000 1.292 106 Y HN -0.189 nan 8.280 nan 0.000 0.476 107 A N 1.334 124.485 122.820 0.553 0.000 2.572 107 A HA 0.855 5.175 4.320 -0.000 0.000 0.295 107 A C -1.839 175.895 177.584 0.249 0.000 1.072 107 A CA -0.606 51.677 52.037 0.410 0.000 0.691 107 A CB 1.235 20.426 19.000 0.318 0.000 1.291 107 A HN 0.658 nan 8.150 nan 0.000 0.404 108 I N 1.255 121.928 120.570 0.171 0.000 2.466 108 I HA 0.665 4.835 4.170 -0.000 0.000 0.289 108 I C 0.614 176.850 176.117 0.199 0.000 1.026 108 I CA -0.060 61.191 61.300 -0.083 0.000 1.078 108 I CB 2.282 40.153 38.000 -0.215 0.000 1.249 108 I HN 0.947 nan 8.210 nan 0.000 0.429 109 G N 3.863 112.742 108.800 0.131 0.000 2.753 109 G HA2 0.320 4.280 3.960 -0.000 0.000 0.303 109 G HA3 0.320 4.280 3.960 -0.000 0.000 0.303 109 G C -0.490 174.618 174.900 0.347 0.000 1.242 109 G CA -0.406 44.915 45.100 0.367 0.000 0.810 109 G HN 0.498 nan 8.290 nan 0.000 0.515 110 F N -0.692 119.506 119.950 0.414 0.000 2.720 110 F HA 0.442 4.969 4.527 -0.000 0.000 0.301 110 F C 0.116 176.134 175.800 0.363 0.000 1.103 110 F CA -0.706 57.512 58.000 0.362 0.000 1.291 110 F CB 0.046 39.299 39.000 0.421 0.000 1.086 110 F HN 0.046 nan 8.300 nan 0.000 0.592 111 D N 2.800 123.022 120.400 -0.296 0.000 2.423 111 D HA -0.020 4.619 4.640 -0.000 0.000 0.238 111 D C -0.170 176.201 176.300 0.119 0.000 1.142 111 D CA 0.413 54.316 54.000 -0.162 0.000 0.884 111 D CB 0.746 41.279 40.800 -0.444 0.000 1.199 111 D HN 0.469 nan 8.370 nan 0.000 0.438 112 E N 1.618 121.900 120.200 0.136 0.000 1.964 112 E HA 0.269 4.619 4.350 -0.000 0.000 0.264 112 E C -0.284 176.345 176.600 0.047 0.000 1.120 112 E CA -0.163 56.343 56.400 0.178 0.000 1.061 112 E CB 0.510 30.339 29.700 0.216 0.000 1.190 112 E HN 0.271 nan 8.360 nan 0.000 0.459 113 L N 0.878 122.098 121.223 -0.005 0.000 2.424 113 L HA 0.606 4.945 4.340 -0.000 0.000 0.258 113 L C -1.784 175.088 176.870 0.003 0.000 0.995 113 L CA -0.889 53.870 54.840 -0.136 0.000 0.821 113 L CB 2.546 44.362 42.059 -0.405 0.000 1.383 113 L HN 0.065 nan 8.230 nan 0.000 0.410 114 D N 2.591 122.980 120.400 -0.018 0.000 2.549 114 D HA 0.306 4.945 4.640 -0.000 0.000 0.251 114 D C -1.302 175.029 176.300 0.052 0.000 1.153 114 D CA -0.138 53.908 54.000 0.077 0.000 0.861 114 D CB 1.428 42.251 40.800 0.037 0.000 1.207 114 D HN 0.451 nan 8.370 nan 0.000 0.543 115 F N 4.919 124.841 119.950 -0.047 0.000 2.818 115 F HA 0.342 4.869 4.527 -0.000 0.000 0.369 115 F C 0.783 176.512 175.800 -0.119 0.000 1.327 115 F CA -0.695 57.189 58.000 -0.194 0.000 1.211 115 F CB -1.140 37.602 39.000 -0.430 0.000 1.036 115 F HN 0.389 nan 8.300 nan 0.000 0.510 116 N N 1.259 120.058 118.700 0.165 0.000 1.241 116 N HA -0.314 4.426 4.740 -0.000 0.000 0.135 116 N C 0.909 176.476 175.510 0.094 0.000 0.723 116 N CA 2.261 55.361 53.050 0.084 0.000 0.950 116 N CB -1.022 37.483 38.487 0.031 0.000 1.215 116 N HN 0.428 nan 8.380 nan 0.000 0.520 117 D N 1.431 121.851 120.400 0.033 0.000 2.363 117 D HA -0.050 4.590 4.640 -0.000 0.000 0.220 117 D C 1.346 177.760 176.300 0.189 0.000 0.994 117 D CA 0.924 54.989 54.000 0.109 0.000 0.890 117 D CB -0.362 40.492 40.800 0.090 0.000 0.906 117 D HN 0.441 nan 8.370 nan 0.000 0.530 118 R N -1.304 119.170 120.500 -0.043 0.000 2.276 118 R HA 0.086 4.425 4.340 -0.000 0.000 0.196 118 R C -0.245 176.321 176.300 0.444 0.000 0.961 118 R CA 0.136 56.192 56.100 -0.073 0.000 1.024 118 R CB 0.149 29.908 30.300 -0.902 0.000 0.940 118 R HN 0.212 nan 8.270 nan 0.000 0.480 119 Y N 0.241 120.761 120.300 0.367 0.000 2.492 119 Y HA 0.451 5.001 4.550 -0.000 0.000 0.346 119 Y C -1.743 174.127 175.900 -0.051 0.000 0.997 119 Y CA -1.823 56.462 58.100 0.309 0.000 1.025 119 Y CB 1.626 40.266 38.460 0.300 0.000 1.263 119 Y HN -0.168 nan 8.280 nan 0.000 0.454 120 L N 6.058 126.499 121.223 -1.302 0.000 2.410 120 L HA 0.619 4.958 4.340 -0.000 0.000 0.270 120 L C -1.283 174.888 176.870 -1.165 0.000 0.983 120 L CA -0.726 53.330 54.840 -1.307 0.000 0.822 120 L CB 1.827 42.788 42.059 -1.829 0.000 1.285 120 L HN 0.757 nan 8.230 nan 0.000 0.409 121 R N 5.421 125.533 120.500 -0.647 0.000 2.216 121 R HA 0.580 4.920 4.340 -0.000 0.000 0.332 121 R C -1.068 175.095 176.300 -0.227 0.000 1.056 121 R CA -0.212 55.729 56.100 -0.265 0.000 0.901 121 R CB 0.582 30.904 30.300 0.037 0.000 1.039 121 R HN 0.863 nan 8.270 nan 0.000 0.456 122 M N 7.563 127.080 119.600 -0.139 0.000 1.996 122 M HA 0.377 4.857 4.480 -0.000 0.000 0.268 122 M C -2.539 173.766 176.300 0.008 0.000 0.888 122 M CA -2.070 53.154 55.300 -0.127 0.000 0.939 122 M CB 1.846 34.386 32.600 -0.099 0.000 1.736 122 M HN 0.440 nan 8.290 nan 0.000 0.407 123 P HA 0.156 nan 4.420 nan 0.000 0.272 123 P C 0.544 177.820 177.300 -0.040 0.000 1.230 123 P CA -0.366 62.695 63.100 -0.065 0.000 0.788 123 P CB 0.803 32.328 31.700 -0.290 0.000 0.949 124 L N 0.722 122.008 121.223 0.105 0.000 2.265 124 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 124 L C 2.260 179.240 176.870 0.184 0.000 1.117 124 L CA 1.355 56.285 54.840 0.150 0.000 0.782 124 L CB -0.917 41.213 42.059 0.119 0.000 0.914 124 L HN 0.528 nan 8.230 nan 0.000 0.441 125 Y N -2.142 118.290 120.300 0.219 0.000 2.274 125 Y HA -0.307 4.242 4.550 -0.000 0.000 0.290 125 Y C 2.379 178.437 175.900 0.264 0.000 1.145 125 Y CA 0.931 59.176 58.100 0.241 0.000 1.203 125 Y CB -1.387 37.286 38.460 0.355 0.000 0.984 125 Y HN 0.050 nan 8.280 nan 0.000 0.533 126 Y N 1.576 121.906 120.300 0.049 0.000 2.242 126 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 126 Y C 2.230 178.197 175.900 0.113 0.000 1.137 126 Y CA 1.647 59.800 58.100 0.089 0.000 1.181 126 Y CB -0.666 37.760 38.460 -0.057 0.000 0.989 126 Y HN 0.379 nan 8.280 nan 0.000 0.527 127 D N -0.611 119.925 120.400 0.227 0.000 2.144 127 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 127 D C 2.227 178.657 176.300 0.217 0.000 0.978 127 D CA 1.007 55.139 54.000 0.219 0.000 0.833 127 D CB -0.066 40.897 40.800 0.271 0.000 0.961 127 D HN 0.037 nan 8.370 nan 0.000 0.470 128 R N 0.105 120.706 120.500 0.169 0.000 2.096 128 R HA 0.025 4.365 4.340 -0.000 0.000 0.235 128 R C 2.232 178.500 176.300 -0.053 0.000 1.127 128 R CA 1.077 57.237 56.100 0.101 0.000 0.968 128 R CB -0.791 29.555 30.300 0.076 0.000 0.861 128 R HN 0.303 nan 8.270 nan 0.000 0.440 129 L N -0.590 120.538 121.223 -0.157 0.000 2.083 129 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 129 L C 2.384 178.770 176.870 -0.807 0.000 1.083 129 L CA 1.789 56.333 54.840 -0.493 0.000 0.752 129 L CB -0.601 40.990 42.059 -0.781 0.000 0.899 129 L HN 0.395 nan 8.230 nan 0.000 0.433 130 H N -0.920 117.715 119.070 -0.726 0.000 2.353 130 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 130 H C 2.296 177.364 175.328 -0.434 0.000 1.090 130 H CA 1.857 57.613 56.048 -0.486 0.000 1.327 130 H CB -0.035 29.607 29.762 -0.200 0.000 1.383 130 H HN 0.308 nan 8.280 nan 0.000 0.508 131 H N 0.411 119.222 119.070 -0.432 0.000 2.357 131 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 131 H C 2.029 177.111 175.328 -0.410 0.000 1.082 131 H CA 1.366 57.164 56.048 -0.417 0.000 1.342 131 H CB 0.249 29.868 29.762 -0.238 0.000 1.389 131 H HN 0.275 nan 8.280 nan 0.000 0.511 132 K N 1.020 121.208 120.400 -0.354 0.000 2.032 132 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 132 K C 2.356 178.779 176.600 -0.296 0.000 1.048 132 K CA 1.041 57.021 56.287 -0.513 0.000 0.927 132 K CB -0.805 31.273 32.500 -0.703 0.000 0.712 132 K HN 0.227 nan 8.250 nan 0.000 0.441 133 A N 1.419 124.030 122.820 -0.348 0.000 1.892 133 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 133 A C 2.252 179.693 177.584 -0.239 0.000 1.188 133 A CA 2.074 53.899 52.037 -0.354 0.000 0.631 133 A CB -0.579 17.914 19.000 -0.846 0.000 0.822 133 A HN 0.462 nan 8.150 nan 0.000 0.447 134 E N -0.127 119.909 120.200 -0.274 0.000 2.051 134 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 134 E C 2.309 178.868 176.600 -0.068 0.000 0.991 134 E CA 1.603 57.932 56.400 -0.118 0.000 0.799 134 E CB -0.130 29.419 29.700 -0.252 0.000 0.748 134 E HN 0.794 nan 8.360 nan 0.000 0.449 135 S N -0.100 115.551 115.700 -0.081 0.000 2.469 135 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 135 S C 1.861 176.447 174.600 -0.023 0.000 0.998 135 S CA 1.035 59.242 58.200 0.013 0.000 0.957 135 S CB -0.116 63.125 63.200 0.069 0.000 0.764 135 S HN 0.229 nan 8.310 nan 0.000 0.514 136 V N -0.920 118.948 119.914 -0.076 0.000 3.596 136 V HA 0.380 4.500 4.120 -0.000 0.000 0.289 136 V C 0.587 176.649 176.094 -0.054 0.000 1.336 136 V CA 0.127 62.346 62.300 -0.133 0.000 1.137 136 V CB -1.339 30.460 31.823 -0.040 0.000 0.966 136 V HN 0.391 nan 8.190 nan 0.000 0.428 137 N N 2.695 121.387 118.700 -0.014 0.000 3.050 137 N HA 0.159 4.899 4.740 -0.000 0.000 0.289 137 N C -0.788 174.712 175.510 -0.016 0.000 1.209 137 N CA 0.107 53.165 53.050 0.013 0.000 1.154 137 N CB -0.379 38.135 38.487 0.045 0.000 1.444 137 N HN 0.701 nan 8.380 nan 0.000 0.529 138 D N -0.059 120.326 120.400 -0.024 0.000 2.934 138 D HA 0.080 4.719 4.640 -0.000 0.000 0.230 138 D C 0.741 177.055 176.300 0.023 0.000 1.204 138 D CA -0.282 53.708 54.000 -0.018 0.000 0.873 138 D CB 1.653 42.469 40.800 0.027 0.000 1.645 138 D HN 0.380 nan 8.370 nan 0.000 0.502 139 T N -0.652 113.949 114.554 0.080 0.000 3.007 139 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 139 T C 1.480 176.247 174.700 0.112 0.000 1.107 139 T CA 1.668 63.846 62.100 0.130 0.000 1.118 139 T CB -0.290 68.725 68.868 0.245 0.000 0.889 139 T HN 0.421 nan 8.240 nan 0.000 0.506 140 T N -1.052 113.581 114.554 0.132 0.000 3.069 140 T HA 0.616 4.966 4.350 -0.000 0.000 0.252 140 T C 0.794 175.565 174.700 0.119 0.000 1.053 140 T CA -0.052 62.129 62.100 0.134 0.000 0.964 140 T CB -0.250 68.727 68.868 0.182 0.000 1.005 140 T HN 0.542 nan 8.240 nan 0.000 0.532 141 A N 3.124 125.947 122.820 0.004 0.000 2.407 141 A HA 0.539 4.859 4.320 -0.000 0.000 0.248 141 A C -0.848 176.617 177.584 -0.198 0.000 1.082 141 A CA -1.297 50.600 52.037 -0.233 0.000 0.785 141 A CB 0.398 19.123 19.000 -0.457 0.000 1.020 141 A HN 0.351 nan 8.150 nan 0.000 0.489 142 P HA 0.088 nan 4.420 nan 0.000 0.255 142 P C -0.671 176.407 177.300 -0.372 0.000 1.248 142 P CA 0.675 63.557 63.100 -0.363 0.000 0.807 142 P CB 0.035 31.442 31.700 -0.487 0.000 1.150 143 Y N 0.439 120.655 120.300 -0.141 0.000 2.352 143 Y HA 0.423 4.973 4.550 -0.000 0.000 0.339 143 Y C 0.916 176.793 175.900 -0.038 0.000 0.992 143 Y CA -1.130 56.941 58.100 -0.048 0.000 1.100 143 Y CB 2.156 40.634 38.460 0.029 0.000 1.192 143 Y HN -0.320 nan 8.280 nan 0.000 0.458 144 K N 4.096 124.586 120.400 0.151 0.000 2.159 144 K HA 0.545 4.865 4.320 -0.000 0.000 0.266 144 K C -1.506 175.135 176.600 0.069 0.000 0.975 144 K CA -0.479 55.854 56.287 0.078 0.000 0.865 144 K CB 0.821 33.351 32.500 0.050 0.000 1.087 144 K HN 0.695 nan 8.250 nan 0.000 0.446 145 L N 4.480 125.738 121.223 0.058 0.000 2.295 145 L HA 0.339 4.678 4.340 -0.000 0.000 0.285 145 L C 0.171 177.072 176.870 0.050 0.000 1.035 145 L CA -0.792 54.083 54.840 0.060 0.000 0.806 145 L CB 1.453 43.560 42.059 0.080 0.000 1.214 145 L HN 0.694 nan 8.230 nan 0.000 0.426 146 K N 2.213 122.638 120.400 0.042 0.000 2.518 146 K HA -0.028 4.292 4.320 -0.000 0.000 0.276 146 K C -0.504 176.118 176.600 0.038 0.000 0.974 146 K CA -0.203 56.102 56.287 0.032 0.000 0.986 146 K CB 0.463 32.975 32.500 0.021 0.000 0.901 146 K HN 0.463 nan 8.250 nan 0.000 0.497 147 D N 2.518 122.935 120.400 0.029 0.000 2.443 147 D HA -0.020 4.620 4.640 -0.000 0.000 0.239 147 D C 0.023 176.340 176.300 0.028 0.000 1.136 147 D CA 1.085 55.103 54.000 0.029 0.000 0.879 147 D CB 0.183 40.996 40.800 0.021 0.000 1.195 147 D HN 0.711 nan 8.370 nan 0.000 0.443 148 N N -0.521 118.197 118.700 0.031 0.000 2.678 148 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 148 N C -0.441 175.085 175.510 0.027 0.000 1.136 148 N CA 0.402 53.467 53.050 0.026 0.000 0.757 148 N CB -0.914 37.583 38.487 0.017 0.000 1.135 148 N HN 0.437 nan 8.380 nan 0.000 0.565 149 S N -0.347 115.377 115.700 0.039 0.000 2.669 149 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 149 S C 1.264 175.899 174.600 0.058 0.000 1.225 149 S CA -0.892 57.332 58.200 0.040 0.000 0.991 149 S CB 1.717 64.946 63.200 0.049 0.000 0.987 149 S HN 0.123 nan 8.310 nan 0.000 0.552 150 L N 0.549 121.798 121.223 0.042 0.000 2.034 150 L HA -0.132 4.208 4.340 -0.000 0.000 0.217 150 L C 1.984 178.857 176.870 0.005 0.000 1.077 150 L CA 2.004 56.851 54.840 0.011 0.000 0.769 150 L CB -1.350 40.685 42.059 -0.040 0.000 0.890 150 L HN 0.844 nan 8.230 nan 0.000 0.435 151 Y N -1.386 118.984 120.300 0.116 0.000 2.583 151 Y HA 0.084 4.634 4.550 -0.000 0.000 0.293 151 Y C 2.145 178.077 175.900 0.053 0.000 1.157 151 Y CA 0.639 58.793 58.100 0.091 0.000 1.315 151 Y CB -0.396 38.099 38.460 0.058 0.000 1.021 151 Y HN 0.281 nan 8.280 nan 0.000 0.536 152 A N -1.005 121.911 122.820 0.160 0.000 2.267 152 A HA 0.146 4.466 4.320 -0.000 0.000 0.213 152 A C 1.841 179.466 177.584 0.069 0.000 1.192 152 A CA 0.078 52.175 52.037 0.101 0.000 0.851 152 A CB -0.465 18.585 19.000 0.083 0.000 0.881 152 A HN 0.444 nan 8.150 nan 0.000 0.494 153 L N -0.374 120.887 121.223 0.063 0.000 2.201 153 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 153 L C 0.983 177.880 176.870 0.046 0.000 1.105 153 L CA 0.872 55.739 54.840 0.046 0.000 0.775 153 L CB -0.259 41.821 42.059 0.036 0.000 0.913 153 L HN 0.275 nan 8.230 nan 0.000 0.440 154 K N 0.169 120.601 120.400 0.053 0.000 2.102 154 K HA 0.160 4.480 4.320 -0.000 0.000 0.244 154 K C 0.048 176.669 176.600 0.036 0.000 1.021 154 K CA -0.776 55.539 56.287 0.047 0.000 0.913 154 K CB 0.548 33.078 32.500 0.049 0.000 1.062 154 K HN -0.239 nan 8.250 nan 0.000 0.485 155 K N 2.870 123.287 120.400 0.029 0.000 2.368 155 K HA 0.165 4.485 4.320 -0.000 0.000 0.282 155 K C -2.190 174.403 176.600 -0.011 0.000 1.035 155 K CA -1.609 54.691 56.287 0.021 0.000 0.973 155 K CB 0.330 32.847 32.500 0.029 0.000 0.957 155 K HN 0.470 nan 8.250 nan 0.000 0.474 156 P HA 0.082 nan 4.420 nan 0.000 0.279 156 P C -0.187 176.915 177.300 -0.331 0.000 1.239 156 P CA -0.343 62.695 63.100 -0.104 0.000 0.789 156 P CB 0.960 32.632 31.700 -0.045 0.000 0.933 157 S N 1.838 117.346 115.700 -0.319 0.000 2.646 157 S HA 0.296 4.766 4.470 -0.000 0.000 0.273 157 S C 0.522 174.703 174.600 -0.699 0.000 1.168 157 S CA -0.426 57.493 58.200 -0.468 0.000 1.013 157 S CB 0.234 63.356 63.200 -0.129 0.000 1.098 157 S HN 0.596 nan 8.310 nan 0.000 0.544 158 H N -1.116 118.006 119.070 0.086 0.000 3.124 158 H HA 0.225 4.781 4.556 -0.000 0.000 0.250 158 H C 0.840 176.232 175.328 0.107 0.000 1.184 158 H CA 0.012 56.113 56.048 0.089 0.000 1.013 158 H CB -0.481 29.317 29.762 0.061 0.000 1.891 158 H HN 0.789 nan 8.280 nan 0.000 0.687 159 C N -1.441 117.970 119.300 0.185 0.000 2.799 159 C HA 0.215 4.675 4.460 -0.000 0.000 0.267 159 C C 2.233 177.338 174.990 0.192 0.000 1.257 159 C CA -0.610 58.503 59.018 0.158 0.000 1.702 159 C CB -1.764 26.041 27.740 0.108 0.000 1.934 159 C HN 0.265 nan 8.230 nan 0.000 0.594 160 F N 2.827 122.854 119.950 0.129 0.000 2.043 160 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 160 F C 2.615 178.559 175.800 0.239 0.000 1.121 160 F CA 2.451 60.574 58.000 0.206 0.000 1.199 160 F CB -0.282 38.783 39.000 0.107 0.000 0.968 160 F HN 0.139 nan 8.300 nan 0.000 0.478 161 K N 0.200 120.769 120.400 0.282 0.000 2.063 161 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 161 K C 2.222 178.837 176.600 0.025 0.000 1.048 161 K CA 1.910 58.281 56.287 0.141 0.000 0.928 161 K CB -0.390 32.190 32.500 0.133 0.000 0.713 161 K HN 0.422 nan 8.250 nan 0.000 0.442 162 E N 0.388 120.606 120.200 0.030 0.000 2.118 162 E HA -0.202 4.147 4.350 -0.000 0.000 0.195 162 E C 1.496 178.042 176.600 -0.089 0.000 0.992 162 E CA 1.388 57.780 56.400 -0.014 0.000 0.804 162 E CB 0.208 29.913 29.700 0.008 0.000 0.741 162 E HN 0.253 nan 8.360 nan 0.000 0.458 163 K N -0.867 119.440 120.400 -0.155 0.000 2.314 163 K HA -0.011 4.309 4.320 -0.000 0.000 0.198 163 K C 0.057 176.277 176.600 -0.634 0.000 1.045 163 K CA 0.511 56.577 56.287 -0.369 0.000 0.988 163 K CB 0.249 32.480 32.500 -0.447 0.000 0.783 163 K HN 0.197 nan 8.250 nan 0.000 0.484 164 H N -0.803 118.055 119.070 -0.353 0.000 2.386 164 H HA 0.173 4.729 4.556 -0.000 0.000 0.232 164 H C -2.276 172.943 175.328 -0.181 0.000 1.416 164 H CA -1.783 54.065 56.048 -0.333 0.000 1.285 164 H CB 0.876 30.245 29.762 -0.655 0.000 1.625 164 H HN -0.012 nan 8.280 nan 0.000 0.521 165 P HA -0.207 nan 4.420 nan 0.000 0.214 165 P C 1.794 179.088 177.300 -0.010 0.000 1.163 165 P CA 1.141 64.230 63.100 -0.018 0.000 0.883 165 P CB 0.467 32.151 31.700 -0.026 0.000 0.788 166 N N -0.400 118.295 118.700 -0.008 0.000 2.166 166 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 166 N C 1.637 177.141 175.510 -0.010 0.000 1.019 166 N CA 0.952 53.996 53.050 -0.010 0.000 0.856 166 N CB -0.557 37.926 38.487 -0.006 0.000 0.993 166 N HN -0.057 nan 8.380 nan 0.000 0.426 167 L N 1.490 122.719 121.223 0.010 0.000 2.017 167 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 167 L C 2.502 179.327 176.870 -0.075 0.000 1.073 167 L CA 1.574 56.409 54.840 -0.008 0.000 0.745 167 L CB -1.300 40.780 42.059 0.034 0.000 0.894 167 L HN 0.213 nan 8.230 nan 0.000 0.432 168 C N -0.175 119.105 119.300 -0.033 0.000 2.429 168 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 168 C C 2.993 177.925 174.990 -0.096 0.000 1.262 168 C CA 0.578 59.556 59.018 -0.068 0.000 1.733 168 C CB -1.720 26.029 27.740 0.016 0.000 2.010 168 C HN 0.722 nan 8.230 nan 0.000 0.483 169 A N 0.008 122.792 122.820 -0.060 0.000 1.865 169 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 169 A C 2.402 179.941 177.584 -0.075 0.000 1.191 169 A CA 2.199 54.204 52.037 -0.054 0.000 0.623 169 A CB -1.087 17.894 19.000 -0.032 0.000 0.826 169 A HN 0.389 nan 8.150 nan 0.000 0.444 170 V N -0.357 119.507 119.914 -0.083 0.000 2.427 170 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 170 V C 2.383 178.332 176.094 -0.241 0.000 1.051 170 V CA 2.219 64.466 62.300 -0.089 0.000 1.048 170 V CB -0.197 31.620 31.823 -0.009 0.000 0.666 170 V HN 0.331 nan 8.190 nan 0.000 0.456 171 V N 0.230 119.938 119.914 -0.344 0.000 2.488 171 V HA -0.140 3.979 4.120 -0.000 0.000 0.246 171 V C 1.894 177.840 176.094 -0.246 0.000 1.046 171 V CA 2.156 64.189 62.300 -0.445 0.000 1.053 171 V CB -0.990 30.519 31.823 -0.524 0.000 0.679 171 V HN 0.623 nan 8.190 nan 0.000 0.458 172 N N -0.172 118.419 118.700 -0.182 0.000 2.575 172 N HA -0.075 4.665 4.740 -0.000 0.000 0.192 172 N C 0.031 175.498 175.510 -0.073 0.000 1.200 172 N CA 0.279 53.261 53.050 -0.113 0.000 0.897 172 N CB 0.009 38.443 38.487 -0.089 0.000 0.990 172 N HN 0.335 nan 8.380 nan 0.000 0.449 173 D N -0.243 120.117 120.400 -0.068 0.000 2.981 173 D HA -0.169 4.471 4.640 -0.000 0.000 0.223 173 D C 0.169 176.460 176.300 -0.016 0.000 1.151 173 D CA 0.925 54.909 54.000 -0.026 0.000 0.827 173 D CB -1.077 39.709 40.800 -0.023 0.000 1.101 173 D HN 0.514 nan 8.370 nan 0.000 0.426 174 E N -1.014 119.171 120.200 -0.025 0.000 2.472 174 E HA 0.198 4.548 4.350 -0.000 0.000 0.196 174 E C 0.294 176.888 176.600 -0.010 0.000 1.033 174 E CA 0.145 56.535 56.400 -0.017 0.000 0.886 174 E CB 0.736 30.422 29.700 -0.023 0.000 0.944 174 E HN 0.051 nan 8.360 nan 0.000 0.492 175 S N 0.168 115.864 115.700 -0.005 0.000 2.599 175 S HA 0.215 4.685 4.470 -0.000 0.000 0.287 175 S C -1.571 173.047 174.600 0.030 0.000 1.105 175 S CA -0.848 57.355 58.200 0.004 0.000 0.899 175 S CB 1.562 64.760 63.200 -0.005 0.000 1.100 175 S HN 0.013 nan 8.310 nan 0.000 0.482 176 D N 2.094 122.512 120.400 0.030 0.000 2.280 176 D HA 0.382 5.022 4.640 -0.000 0.000 0.243 176 D C -1.348 174.992 176.300 0.066 0.000 1.129 176 D CA -2.097 51.934 54.000 0.052 0.000 0.848 176 D CB 1.506 42.324 40.800 0.030 0.000 1.107 176 D HN 0.157 nan 8.370 nan 0.000 0.471 177 P HA -0.099 nan 4.420 nan 0.000 0.222 177 P C 1.482 178.822 177.300 0.067 0.000 1.147 177 P CA 0.688 63.875 63.100 0.145 0.000 0.790 177 P CB 0.428 32.269 31.700 0.235 0.000 0.780 178 L N -0.807 120.433 121.223 0.028 0.000 2.240 178 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 178 L C 1.455 178.285 176.870 -0.067 0.000 1.106 178 L CA 0.955 55.752 54.840 -0.073 0.000 0.793 178 L CB -0.595 41.433 42.059 -0.052 0.000 0.927 178 L HN -0.135 nan 8.230 nan 0.000 0.446 179 K N 1.886 122.267 120.400 -0.031 0.000 2.265 179 K HA 0.363 4.683 4.320 -0.000 0.000 0.242 179 K C -0.494 176.077 176.600 -0.048 0.000 1.137 179 K CA 0.006 56.271 56.287 -0.035 0.000 1.082 179 K CB 0.393 32.878 32.500 -0.026 0.000 1.731 179 K HN 0.201 nan 8.250 nan 0.000 0.392 180 R N -0.458 120.008 120.500 -0.057 0.000 2.752 180 R HA 0.304 4.644 4.340 -0.000 0.000 0.271 180 R C 0.113 176.365 176.300 -0.079 0.000 1.026 180 R CA -1.031 55.001 56.100 -0.112 0.000 0.901 180 R CB 1.156 31.383 30.300 -0.122 0.000 1.243 180 R HN 0.464 nan 8.270 nan 0.000 0.463 181 G N 0.182 108.843 108.800 -0.232 0.000 2.744 181 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.257 181 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.257 181 G C 0.123 175.184 174.900 0.268 0.000 1.244 181 G CA -0.031 45.062 45.100 -0.012 0.000 0.916 181 G HN 0.472 nan 8.290 nan 0.000 0.564 182 F N 0.696 120.783 119.950 0.229 0.000 2.059 182 F HA 0.478 5.005 4.527 -0.000 0.000 0.289 182 F C 1.102 177.018 175.800 0.192 0.000 1.128 182 F CA 1.082 59.123 58.000 0.070 0.000 1.181 182 F CB -0.240 38.709 39.000 -0.084 0.000 1.012 182 F HN 0.628 nan 8.300 nan 0.000 0.473 183 A N -0.233 122.412 122.820 -0.292 0.000 2.566 183 A HA 0.572 4.892 4.320 -0.000 0.000 0.297 183 A C -0.775 176.515 177.584 -0.491 0.000 1.059 183 A CA -0.138 51.590 52.037 -0.515 0.000 0.691 183 A CB 0.551 18.926 19.000 -1.041 0.000 1.282 183 A HN 0.427 nan 8.150 nan 0.000 0.401 184 S N 0.526 115.911 115.700 -0.525 0.000 2.578 184 S HA 0.830 5.300 4.470 -0.000 0.000 0.283 184 S C -0.757 173.836 174.600 -0.011 0.000 1.195 184 S CA -0.456 57.428 58.200 -0.527 0.000 1.050 184 S CB 1.276 64.017 63.200 -0.765 0.000 1.012 184 S HN 1.538 nan 8.310 nan 0.000 0.511 185 F N 1.949 121.893 119.950 -0.010 0.000 2.579 185 F HA 0.601 5.128 4.527 -0.000 0.000 0.325 185 F C -1.648 174.186 175.800 0.057 0.000 1.162 185 F CA -1.175 56.849 58.000 0.039 0.000 0.946 185 F CB 1.464 40.535 39.000 0.118 0.000 1.211 185 F HN 0.475 nan 8.300 nan 0.000 0.447 186 V N 5.687 125.337 119.914 -0.440 0.000 2.357 186 V HA 0.887 5.007 4.120 -0.000 0.000 0.281 186 V C -0.463 175.283 176.094 -0.580 0.000 1.015 186 V CA -0.366 61.681 62.300 -0.421 0.000 0.827 186 V CB 0.702 32.462 31.823 -0.106 0.000 1.018 186 V HN 1.051 nan 8.190 nan 0.000 0.432 187 A N 2.955 125.330 122.820 -0.741 0.000 2.517 187 A HA 0.778 5.098 4.320 -0.000 0.000 0.297 187 A C 0.122 177.515 177.584 -0.319 0.000 1.050 187 A CA -0.302 51.427 52.037 -0.513 0.000 0.694 187 A CB 2.145 20.767 19.000 -0.630 0.000 1.277 187 A HN 0.523 nan 8.150 nan 0.000 0.400 188 S N 0.372 115.967 115.700 -0.174 0.000 2.604 188 S HA 0.088 4.558 4.470 -0.000 0.000 0.235 188 S C 0.503 175.068 174.600 -0.058 0.000 1.043 188 S CA -0.079 58.054 58.200 -0.113 0.000 0.997 188 S CB 0.021 63.163 63.200 -0.097 0.000 0.956 188 S HN 0.772 nan 8.310 nan 0.000 0.535 189 N N 3.620 122.299 118.700 -0.036 0.000 2.439 189 N HA 0.201 4.941 4.740 -0.000 0.000 0.243 189 N C -1.353 174.172 175.510 0.025 0.000 1.088 189 N CA -1.878 51.175 53.050 0.005 0.000 0.940 189 N CB 1.125 39.630 38.487 0.029 0.000 1.180 189 N HN 0.035 nan 8.380 nan 0.000 0.505 190 P HA -0.084 nan 4.420 nan 0.000 0.222 190 P C 0.076 177.406 177.300 0.050 0.000 1.153 190 P CA 0.495 63.614 63.100 0.032 0.000 0.798 190 P CB 0.194 31.902 31.700 0.013 0.000 0.796 191 N N 1.269 119.999 118.700 0.050 0.000 3.059 191 N HA 0.137 4.876 4.740 -0.000 0.000 0.321 191 N C -0.652 174.911 175.510 0.089 0.000 1.224 191 N CA 0.197 53.283 53.050 0.060 0.000 1.197 191 N CB -1.016 37.503 38.487 0.053 0.000 1.453 191 N HN 0.040 nan 8.380 nan 0.000 0.544 192 A N 2.200 125.079 122.820 0.099 0.000 3.158 192 A HA 0.367 4.687 4.320 -0.000 0.000 0.302 192 A C -1.846 175.807 177.584 0.115 0.000 1.162 192 A CA -0.877 51.242 52.037 0.138 0.000 0.824 192 A CB 0.897 20.003 19.000 0.178 0.000 1.322 192 A HN 0.180 nan 8.150 nan 0.000 0.510 193 P HA -0.246 nan 4.420 nan 0.000 0.212 193 P C 1.689 179.015 177.300 0.043 0.000 1.174 193 P CA 1.276 64.411 63.100 0.058 0.000 0.934 193 P CB 0.070 31.803 31.700 0.055 0.000 0.791 194 I N -1.114 119.467 120.570 0.019 0.000 2.248 194 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 194 I C 2.634 178.767 176.117 0.027 0.000 1.107 194 I CA 1.766 63.030 61.300 -0.059 0.000 1.373 194 I CB -0.993 36.729 38.000 -0.463 0.000 1.055 194 I HN 0.037 nan 8.210 nan 0.000 0.418 195 R N 1.572 122.117 120.500 0.076 0.000 2.061 195 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 195 R C 2.073 178.301 176.300 -0.120 0.000 1.140 195 R CA 2.017 58.133 56.100 0.027 0.000 0.940 195 R CB -0.284 30.151 30.300 0.225 0.000 0.839 195 R HN 0.408 nan 8.270 nan 0.000 0.429 196 N N -0.139 118.549 118.700 -0.021 0.000 2.094 196 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 196 N C 1.773 177.249 175.510 -0.057 0.000 1.023 196 N CA 1.146 54.157 53.050 -0.066 0.000 0.857 196 N CB -0.181 38.307 38.487 0.002 0.000 1.013 196 N HN 0.350 nan 8.380 nan 0.000 0.426 197 A N 0.733 123.551 122.820 -0.003 0.000 1.930 197 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 197 A C 1.934 179.530 177.584 0.020 0.000 1.175 197 A CA 0.873 52.922 52.037 0.020 0.000 0.627 197 A CB -0.765 18.265 19.000 0.051 0.000 0.815 197 A HN 0.374 nan 8.150 nan 0.000 0.443 198 F N -0.960 118.914 119.950 -0.127 0.000 2.186 198 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 198 F C 2.067 177.641 175.800 -0.377 0.000 1.090 198 F CA 1.701 59.545 58.000 -0.259 0.000 1.307 198 F CB -0.367 38.253 39.000 -0.632 0.000 1.019 198 F HN 0.407 nan 8.300 nan 0.000 0.489 199 Y N 1.285 121.297 120.300 -0.479 0.000 2.145 199 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 199 Y C 2.231 177.873 175.900 -0.429 0.000 1.145 199 Y CA 2.167 59.909 58.100 -0.595 0.000 1.148 199 Y CB -0.819 37.095 38.460 -0.910 0.000 0.981 199 Y HN 0.039 nan 8.280 nan 0.000 0.507 200 D N 0.455 120.775 120.400 -0.133 0.000 2.104 200 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 200 D C 2.323 178.449 176.300 -0.290 0.000 0.994 200 D CA 1.664 55.575 54.000 -0.148 0.000 0.830 200 D CB -0.712 40.061 40.800 -0.046 0.000 0.959 200 D HN 0.519 nan 8.370 nan 0.000 0.452 201 A N 0.820 123.443 122.820 -0.329 0.000 1.883 201 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 201 A C 2.213 179.512 177.584 -0.476 0.000 1.186 201 A CA 1.324 53.142 52.037 -0.365 0.000 0.624 201 A CB -0.764 18.015 19.000 -0.369 0.000 0.822 201 A HN 0.258 nan 8.150 nan 0.000 0.444 202 L N 0.203 121.013 121.223 -0.689 0.000 2.072 202 L HA -0.056 4.283 4.340 -0.000 0.000 0.205 202 L C 1.932 178.539 176.870 -0.439 0.000 1.079 202 L CA 2.454 56.948 54.840 -0.577 0.000 0.752 202 L CB -0.822 40.865 42.059 -0.621 0.000 0.906 202 L HN 0.481 nan 8.230 nan 0.000 0.436 203 N N -0.757 117.597 118.700 -0.576 0.000 2.289 203 N HA -0.216 4.524 4.740 -0.000 0.000 0.184 203 N C 1.896 177.224 175.510 -0.304 0.000 1.016 203 N CA 1.304 54.049 53.050 -0.508 0.000 0.872 203 N CB -0.145 37.867 38.487 -0.790 0.000 0.973 203 N HN 0.589 nan 8.380 nan 0.000 0.433 204 S N -1.247 114.288 115.700 -0.275 0.000 2.515 204 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 204 S C 1.468 175.962 174.600 -0.177 0.000 0.987 204 S CA 0.494 58.580 58.200 -0.189 0.000 0.936 204 S CB -0.144 62.957 63.200 -0.164 0.000 0.766 204 S HN 0.240 nan 8.310 nan 0.000 0.528 205 I N 0.444 120.885 120.570 -0.215 0.000 3.526 205 I HA 0.425 4.595 4.170 -0.000 0.000 0.294 205 I C 0.231 176.206 176.117 -0.237 0.000 1.229 205 I CA 0.289 61.466 61.300 -0.205 0.000 1.408 205 I CB 0.256 38.124 38.000 -0.220 0.000 1.127 205 I HN 0.228 nan 8.210 nan 0.000 0.439 206 E N 0.027 120.064 120.200 -0.273 0.000 2.343 206 E HA 0.367 4.717 4.350 -0.000 0.000 0.288 206 E C -2.733 173.759 176.600 -0.178 0.000 0.907 206 E CA -2.207 53.998 56.400 -0.325 0.000 0.792 206 E CB 1.589 30.840 29.700 -0.749 0.000 1.275 206 E HN -0.231 nan 8.360 nan 0.000 0.402 207 P HA 0.002 nan 4.420 nan 0.000 0.262 207 P C -0.871 176.476 177.300 0.078 0.000 1.182 207 P CA 0.015 63.099 63.100 -0.027 0.000 0.761 207 P CB 0.575 32.285 31.700 0.016 0.000 0.795 208 V N 4.367 124.257 119.914 -0.041 0.000 2.459 208 V HA 0.247 4.366 4.120 -0.000 0.000 0.295 208 V C 0.337 176.493 176.094 0.102 0.000 1.029 208 V CA -0.293 61.992 62.300 -0.024 0.000 0.874 208 V CB 1.853 33.499 31.823 -0.295 0.000 0.985 208 V HN 0.442 nan 8.190 nan 0.000 0.438 209 T N 4.028 118.601 114.554 0.031 0.000 2.749 209 T HA 0.443 4.793 4.350 -0.000 0.000 0.295 209 T C 0.487 175.310 174.700 0.205 0.000 0.936 209 T CA -0.088 62.060 62.100 0.080 0.000 1.060 209 T CB 0.952 69.763 68.868 -0.095 0.000 0.904 209 T HN 0.918 nan 8.240 nan 0.000 0.500 210 G N 1.087 110.022 108.800 0.224 0.000 2.322 210 G HA2 0.514 4.474 3.960 -0.000 0.000 0.309 210 G HA3 0.514 4.474 3.960 -0.000 0.000 0.309 210 G C 0.730 175.596 174.900 -0.056 0.000 1.121 210 G CA -0.752 44.437 45.100 0.148 0.000 0.886 210 G HN 0.828 nan 8.290 nan 0.000 0.447 211 G N 1.032 109.730 108.800 -0.171 0.000 2.848 211 G HA2 0.449 4.409 3.960 -0.000 0.000 0.213 211 G HA3 0.449 4.409 3.960 -0.000 0.000 0.213 211 G C 0.744 175.404 174.900 -0.400 0.000 1.101 211 G CA 0.599 45.376 45.100 -0.539 0.000 0.778 211 G HN 0.937 nan 8.290 nan 0.000 0.536 212 G N 0.247 108.852 108.800 -0.325 0.000 2.568 212 G HA2 0.381 4.341 3.960 -0.000 0.000 0.293 212 G HA3 0.381 4.341 3.960 -0.000 0.000 0.293 212 G C 1.375 176.141 174.900 -0.222 0.000 1.347 212 G CA 0.757 45.691 45.100 -0.277 0.000 1.039 212 G HN 0.378 nan 8.290 nan 0.000 0.523 213 S N -1.784 113.814 115.700 -0.171 0.000 2.423 213 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 213 S C 0.878 175.409 174.600 -0.115 0.000 1.014 213 S CA 0.472 58.599 58.200 -0.123 0.000 0.965 213 S CB -0.176 62.971 63.200 -0.088 0.000 0.785 213 S HN 0.282 nan 8.310 nan 0.000 0.495 214 V N 3.396 123.228 119.914 -0.138 0.000 2.406 214 V HA 0.434 4.554 4.120 -0.000 0.000 0.272 214 V C 0.247 176.295 176.094 -0.077 0.000 1.043 214 V CA -0.789 61.464 62.300 -0.078 0.000 0.915 214 V CB 0.598 32.413 31.823 -0.013 0.000 0.988 214 V HN 0.430 nan 8.190 nan 0.000 0.466 215 R N 2.264 122.692 120.500 -0.121 0.000 3.416 215 R HA -0.174 4.166 4.340 -0.000 0.000 0.263 215 R C 0.295 176.504 176.300 -0.152 0.000 1.053 215 R CA 0.408 56.365 56.100 -0.238 0.000 0.705 215 R CB -2.093 27.736 30.300 -0.784 0.000 1.124 215 R HN 0.915 nan 8.270 nan 0.000 0.444 216 N N 0.575 119.208 118.700 -0.111 0.000 2.483 216 N HA 0.041 4.781 4.740 -0.000 0.000 0.264 216 N C 0.130 175.597 175.510 -0.071 0.000 1.197 216 N CA 0.880 53.862 53.050 -0.114 0.000 0.927 216 N CB 0.724 39.127 38.487 -0.139 0.000 1.065 216 N HN 0.169 nan 8.380 nan 0.000 0.461 217 T N 3.676 118.192 114.554 -0.063 0.000 2.975 217 T HA 0.206 4.556 4.350 -0.000 0.000 0.257 217 T C 1.608 176.261 174.700 -0.078 0.000 1.003 217 T CA -0.162 61.926 62.100 -0.020 0.000 0.932 217 T CB 0.307 69.215 68.868 0.068 0.000 1.087 217 T HN 0.424 nan 8.240 nan 0.000 0.512 218 L N 0.502 121.592 121.223 -0.221 0.000 2.446 218 L HA 0.261 4.601 4.340 -0.000 0.000 0.219 218 L C 2.108 178.746 176.870 -0.387 0.000 1.116 218 L CA 0.810 55.414 54.840 -0.392 0.000 0.844 218 L CB -0.270 41.272 42.059 -0.861 0.000 0.970 218 L HN 0.511 nan 8.230 nan 0.000 0.457 219 G N -0.117 108.524 108.800 -0.265 0.000 2.195 219 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 219 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 219 G C 0.060 174.946 174.900 -0.023 0.000 0.984 219 G CA 0.298 45.346 45.100 -0.087 0.000 0.633 219 G HN 0.439 nan 8.290 nan 0.000 0.525 220 Y N -1.416 118.842 120.300 -0.070 0.000 2.638 220 Y HA 0.681 5.231 4.550 -0.000 0.000 0.335 220 Y C -0.611 175.210 175.900 -0.133 0.000 1.155 220 Y CA -1.798 56.250 58.100 -0.087 0.000 1.046 220 Y CB 0.325 38.739 38.460 -0.077 0.000 1.303 220 Y HN 0.035 nan 8.280 nan 0.000 0.460 221 N N 1.096 119.837 118.700 0.069 0.000 2.408 221 N HA 0.349 5.089 4.740 -0.000 0.000 0.257 221 N C -0.981 174.547 175.510 0.029 0.000 1.064 221 N CA -0.663 52.357 53.050 -0.050 0.000 0.952 221 N CB 1.788 40.241 38.487 -0.056 0.000 1.093 221 N HN 0.594 nan 8.380 nan 0.000 0.490 222 V N 3.548 123.376 119.914 -0.143 0.000 2.644 222 V HA -0.106 4.014 4.120 -0.000 0.000 0.305 222 V C 1.436 177.490 176.094 -0.066 0.000 1.053 222 V CA 0.875 63.099 62.300 -0.127 0.000 1.186 222 V CB 0.851 32.385 31.823 -0.481 0.000 0.895 222 V HN 0.751 nan 8.190 nan 0.000 0.490 223 K N 5.181 125.563 120.400 -0.030 0.000 2.067 223 K HA 0.005 4.324 4.320 -0.000 0.000 0.203 223 K C 0.928 177.506 176.600 -0.037 0.000 1.048 223 K CA 0.989 57.251 56.287 -0.042 0.000 0.954 223 K CB -0.011 32.454 32.500 -0.058 0.000 0.737 223 K HN 0.803 nan 8.250 nan 0.000 0.444 224 N N 1.307 119.991 118.700 -0.026 0.000 2.501 224 N HA 0.005 4.745 4.740 -0.000 0.000 0.245 224 N C 0.575 176.138 175.510 0.087 0.000 0.974 224 N CA 0.005 53.052 53.050 -0.005 0.000 0.941 224 N CB 1.331 39.757 38.487 -0.102 0.000 1.122 224 N HN 0.085 nan 8.380 nan 0.000 0.507 225 K N 3.830 124.287 120.400 0.095 0.000 2.032 225 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 225 K C 0.985 177.729 176.600 0.240 0.000 1.048 225 K CA 1.400 57.785 56.287 0.163 0.000 0.927 225 K CB 0.126 32.684 32.500 0.096 0.000 0.712 225 K HN 0.492 nan 8.250 nan 0.000 0.441 226 N N 0.998 119.843 118.700 0.242 0.000 2.166 226 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 226 N C 1.707 177.401 175.510 0.306 0.000 1.019 226 N CA 1.295 54.533 53.050 0.314 0.000 0.856 226 N CB -0.195 38.558 38.487 0.443 0.000 0.993 226 N HN 0.348 nan 8.380 nan 0.000 0.426 227 E N 0.690 121.063 120.200 0.288 0.000 2.047 227 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 227 E C 1.767 178.501 176.600 0.223 0.000 0.987 227 E CA 0.710 57.225 56.400 0.193 0.000 0.799 227 E CB -0.532 29.180 29.700 0.020 0.000 0.752 227 E HN 0.252 nan 8.360 nan 0.000 0.449 228 F N 1.213 121.231 119.950 0.113 0.000 2.046 228 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 228 F C 1.885 177.835 175.800 0.250 0.000 1.123 228 F CA 1.756 59.857 58.000 0.169 0.000 1.199 228 F CB -0.574 38.499 39.000 0.121 0.000 0.972 228 F HN 0.060 nan 8.300 nan 0.000 0.474 229 L N 0.300 121.567 121.223 0.072 0.000 2.127 229 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 229 L C 2.595 179.499 176.870 0.058 0.000 1.089 229 L CA 1.655 56.484 54.840 -0.018 0.000 0.757 229 L CB -1.514 40.584 42.059 0.064 0.000 0.899 229 L HN 0.401 nan 8.230 nan 0.000 0.434 230 S N -0.638 115.114 115.700 0.085 0.000 2.500 230 S HA -0.200 4.269 4.470 -0.000 0.000 0.239 230 S C 1.552 176.151 174.600 -0.001 0.000 0.989 230 S CA 0.742 58.984 58.200 0.070 0.000 0.951 230 S CB -0.285 62.960 63.200 0.075 0.000 0.759 230 S HN 0.570 nan 8.310 nan 0.000 0.523 231 Q N -0.121 119.634 119.800 -0.075 0.000 2.280 231 Q HA 0.285 4.625 4.340 -0.000 0.000 0.202 231 Q C -1.002 174.565 176.000 -0.721 0.000 0.903 231 Q CA 0.072 55.674 55.803 -0.336 0.000 0.948 231 Q CB 0.156 28.660 28.738 -0.391 0.000 1.058 231 Q HN 0.693 nan 8.270 nan 0.000 0.493 232 Y N -1.204 119.012 120.300 -0.139 0.000 2.545 232 Y HA 0.263 4.813 4.550 -0.000 0.000 0.348 232 Y C 0.821 176.652 175.900 -0.115 0.000 1.002 232 Y CA -1.179 56.842 58.100 -0.132 0.000 1.039 232 Y CB 1.300 39.634 38.460 -0.210 0.000 1.271 232 Y HN -0.297 nan 8.280 nan 0.000 0.467 233 K N 0.949 121.354 120.400 0.008 0.000 2.097 233 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 233 K C -0.677 175.701 176.600 -0.371 0.000 1.050 233 K CA 1.388 57.564 56.287 -0.185 0.000 0.938 233 K CB 0.057 32.339 32.500 -0.363 0.000 0.718 233 K HN 0.368 nan 8.250 nan 0.000 0.442 234 F N -0.456 119.432 119.950 -0.103 0.000 2.603 234 F HA 0.302 4.829 4.527 -0.000 0.000 0.317 234 F C -0.386 175.306 175.800 -0.180 0.000 1.066 234 F CA -1.462 56.448 58.000 -0.150 0.000 0.941 234 F CB 1.307 40.119 39.000 -0.314 0.000 1.291 234 F HN -0.215 nan 8.300 nan 0.000 0.472 235 N N 1.313 120.072 118.700 0.098 0.000 2.399 235 N HA 0.383 5.123 4.740 -0.000 0.000 0.284 235 N C -1.732 173.829 175.510 0.085 0.000 1.025 235 N CA -0.565 52.507 53.050 0.037 0.000 0.885 235 N CB 1.302 39.805 38.487 0.026 0.000 1.339 235 N HN 0.577 nan 8.380 nan 0.000 0.487 236 L N 4.794 126.070 121.223 0.088 0.000 2.515 236 L HA 0.274 4.613 4.340 -0.000 0.000 0.281 236 L C -0.597 176.408 176.870 0.226 0.000 1.131 236 L CA -0.155 54.762 54.840 0.127 0.000 0.905 236 L CB -0.729 41.404 42.059 0.124 0.000 1.246 236 L HN 0.768 nan 8.230 nan 0.000 0.463 237 C N 6.808 126.275 119.300 0.278 0.000 2.376 237 C HA 0.455 4.914 4.460 -0.000 0.000 0.341 237 C C -0.412 174.770 174.990 0.320 0.000 1.106 237 C CA -0.747 58.426 59.018 0.259 0.000 1.631 237 C CB -1.706 26.140 27.740 0.178 0.000 1.649 237 C HN 0.589 nan 8.230 nan 0.000 0.456 238 F N 3.140 123.086 119.950 -0.006 0.000 2.443 238 F HA 0.497 5.024 4.527 -0.000 0.000 0.335 238 F C 0.867 176.696 175.800 0.047 0.000 1.104 238 F CA -0.723 57.265 58.000 -0.021 0.000 1.013 238 F CB 1.044 40.092 39.000 0.081 0.000 1.136 238 F HN 0.400 nan 8.300 nan 0.000 0.470 239 E N 1.209 121.477 120.200 0.113 0.000 2.391 239 E HA 0.003 4.353 4.350 -0.000 0.000 0.255 239 E C 0.760 177.556 176.600 0.327 0.000 1.187 239 E CA 0.041 56.524 56.400 0.139 0.000 0.941 239 E CB 0.447 30.159 29.700 0.021 0.000 1.010 239 E HN 0.587 nan 8.360 nan 0.000 0.458 240 N N -0.962 117.916 118.700 0.297 0.000 2.457 240 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 240 N C 0.023 175.730 175.510 0.329 0.000 1.050 240 N CA 0.532 53.758 53.050 0.294 0.000 0.906 240 N CB 0.120 38.735 38.487 0.213 0.000 0.968 240 N HN 0.386 nan 8.380 nan 0.000 0.445 241 T N -4.546 110.203 114.554 0.326 0.000 2.821 241 T HA 0.290 4.640 4.350 -0.000 0.000 0.306 241 T C -1.275 173.503 174.700 0.131 0.000 1.313 241 T CA -1.080 61.179 62.100 0.266 0.000 1.012 241 T CB 2.036 70.965 68.868 0.102 0.000 1.298 241 T HN 0.116 nan 8.240 nan 0.000 0.502 242 Q N -0.275 119.555 119.800 0.050 0.000 2.230 242 Q HA 0.612 4.952 4.340 -0.000 0.000 0.248 242 Q C -0.494 175.465 176.000 -0.068 0.000 0.915 242 Q CA -0.570 55.108 55.803 -0.207 0.000 0.900 242 Q CB 0.908 29.558 28.738 -0.145 0.000 1.229 242 Q HN 1.193 nan 8.270 nan 0.000 0.439 243 G N 2.373 111.125 108.800 -0.080 0.000 2.682 243 G HA2 0.221 4.181 3.960 -0.000 0.000 0.300 243 G HA3 0.221 4.181 3.960 -0.000 0.000 0.300 243 G C -1.978 173.009 174.900 0.145 0.000 1.396 243 G CA -0.635 44.517 45.100 0.087 0.000 1.104 243 G HN 0.502 nan 8.290 nan 0.000 0.587 244 Y N 1.365 121.767 120.300 0.170 0.000 2.605 244 Y HA 0.363 4.913 4.550 -0.000 0.000 0.336 244 Y C 1.622 177.727 175.900 0.341 0.000 1.111 244 Y CA 1.647 59.846 58.100 0.165 0.000 1.422 244 Y CB 1.391 39.918 38.460 0.112 0.000 1.193 244 Y HN 1.386 nan 8.280 nan 0.000 0.526 245 G N 2.652 111.666 108.800 0.358 0.000 2.194 245 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.236 245 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.236 245 G C -0.078 175.125 174.900 0.505 0.000 0.987 245 G CA -0.344 45.028 45.100 0.454 0.000 0.635 245 G HN 0.569 nan 8.290 nan 0.000 0.520 246 Y N 2.096 122.494 120.300 0.163 0.000 2.530 246 Y HA 0.513 5.063 4.550 -0.000 0.000 0.340 246 Y C 0.146 176.066 175.900 0.033 0.000 1.247 246 Y CA -0.728 57.273 58.100 -0.165 0.000 1.727 246 Y CB 0.128 38.221 38.460 -0.612 0.000 1.613 246 Y HN 0.109 nan 8.280 nan 0.000 0.464 247 V N 5.841 125.747 119.914 -0.013 0.000 2.350 247 V HA 0.281 4.401 4.120 -0.000 0.000 0.285 247 V C 0.470 176.596 176.094 0.054 0.000 1.014 247 V CA -0.298 62.050 62.300 0.080 0.000 0.831 247 V CB 1.131 33.147 31.823 0.321 0.000 1.000 247 V HN 0.747 nan 8.190 nan 0.000 0.433 248 T N 1.202 115.684 114.554 -0.120 0.000 2.973 248 T HA 0.226 4.576 4.350 -0.000 0.000 0.308 248 T C 1.229 175.980 174.700 0.086 0.000 1.177 248 T CA 0.279 62.337 62.100 -0.068 0.000 0.938 248 T CB 0.611 69.357 68.868 -0.204 0.000 1.791 248 T HN 0.619 nan 8.240 nan 0.000 0.581 249 E N 0.661 120.895 120.200 0.056 0.000 2.347 249 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 249 E C 1.653 178.272 176.600 0.031 0.000 1.008 249 E CA 0.796 57.237 56.400 0.068 0.000 0.852 249 E CB -0.451 29.267 29.700 0.030 0.000 0.783 249 E HN 0.747 nan 8.360 nan 0.000 0.505 250 K N 0.987 121.401 120.400 0.023 0.000 2.015 250 K HA -0.133 4.187 4.320 -0.000 0.000 0.216 250 K C 2.377 178.964 176.600 -0.023 0.000 1.052 250 K CA 2.004 58.303 56.287 0.020 0.000 0.937 250 K CB -0.446 32.087 32.500 0.055 0.000 0.719 250 K HN 0.148 nan 8.250 nan 0.000 0.446 251 I N 1.091 121.617 120.570 -0.073 0.000 2.454 251 I HA -0.252 3.918 4.170 -0.000 0.000 0.254 251 I C 1.712 177.628 176.117 -0.334 0.000 1.156 251 I CA 0.906 62.016 61.300 -0.317 0.000 1.433 251 I CB 0.085 37.706 38.000 -0.633 0.000 1.082 251 I HN 0.180 nan 8.210 nan 0.000 0.432 252 I N 0.657 121.168 120.570 -0.099 0.000 2.252 252 I HA -0.251 3.918 4.170 -0.000 0.000 0.245 252 I C 2.080 178.249 176.117 0.085 0.000 1.102 252 I CA 1.364 62.724 61.300 0.100 0.000 1.385 252 I CB -1.547 36.533 38.000 0.132 0.000 1.064 252 I HN 0.247 nan 8.210 nan 0.000 0.414 253 D N 1.219 121.627 120.400 0.013 0.000 2.149 253 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 253 D C 2.251 178.597 176.300 0.076 0.000 0.990 253 D CA 1.542 55.567 54.000 0.041 0.000 0.839 253 D CB 0.011 40.826 40.800 0.025 0.000 0.948 253 D HN 0.312 nan 8.370 nan 0.000 0.460 254 A N 0.133 122.938 122.820 -0.025 0.000 1.845 254 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 254 A C 2.150 179.737 177.584 0.005 0.000 1.195 254 A CA 1.198 53.194 52.037 -0.070 0.000 0.616 254 A CB -1.318 17.543 19.000 -0.231 0.000 0.832 254 A HN 0.297 nan 8.150 nan 0.000 0.443 255 Y N -1.955 118.377 120.300 0.054 0.000 2.102 255 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 255 Y C 2.289 178.313 175.900 0.207 0.000 1.178 255 Y CA 1.620 59.806 58.100 0.143 0.000 1.146 255 Y CB -0.460 38.122 38.460 0.204 0.000 0.968 255 Y HN 0.413 nan 8.280 nan 0.000 0.504 256 F N 0.222 120.185 119.950 0.021 0.000 2.216 256 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 256 F C 2.180 177.989 175.800 0.014 0.000 1.085 256 F CA 1.491 59.218 58.000 -0.454 0.000 1.326 256 F CB -0.307 38.323 39.000 -0.618 0.000 1.027 256 F HN -0.208 nan 8.300 nan 0.000 0.497 257 S N -1.508 114.284 115.700 0.154 0.000 2.603 257 S HA -0.046 4.424 4.470 -0.000 0.000 0.220 257 S C -0.035 174.685 174.600 0.199 0.000 0.967 257 S CA 0.595 58.878 58.200 0.139 0.000 0.920 257 S CB -0.747 62.545 63.200 0.154 0.000 0.773 257 S HN 0.620 nan 8.310 nan 0.000 0.529 258 H N 1.101 120.232 119.070 0.101 0.000 2.756 258 H HA -0.151 4.405 4.556 -0.000 0.000 0.315 258 H C -0.105 175.250 175.328 0.045 0.000 1.210 258 H CA 1.049 57.161 56.048 0.106 0.000 1.150 258 H CB -1.511 28.308 29.762 0.094 0.000 1.463 258 H HN 0.299 nan 8.280 nan 0.000 0.427 259 T N -0.039 114.506 114.554 -0.016 0.000 2.903 259 T HA 0.570 4.920 4.350 -0.000 0.000 0.299 259 T C 0.148 174.778 174.700 -0.117 0.000 1.093 259 T CA -0.645 61.408 62.100 -0.078 0.000 1.002 259 T CB 1.123 69.988 68.868 -0.006 0.000 1.127 259 T HN 0.305 nan 8.240 nan 0.000 0.488 260 I N 4.913 125.386 120.570 -0.162 0.000 2.396 260 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 260 I C -2.101 174.061 176.117 0.074 0.000 1.056 260 I CA -2.135 59.121 61.300 -0.073 0.000 1.365 260 I CB 1.407 39.352 38.000 -0.091 0.000 1.407 260 I HN 0.437 nan 8.210 nan 0.000 0.509 261 P HA 0.273 nan 4.420 nan 0.000 0.280 261 P C -0.629 176.820 177.300 0.248 0.000 1.244 261 P CA -0.106 63.024 63.100 0.049 0.000 0.784 261 P CB 0.666 32.248 31.700 -0.198 0.000 0.913 262 I N 3.968 124.688 120.570 0.251 0.000 2.330 262 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 262 I C -0.357 175.949 176.117 0.314 0.000 1.025 262 I CA -0.718 60.747 61.300 0.275 0.000 1.197 262 I CB 0.320 38.430 38.000 0.183 0.000 1.358 262 I HN 0.336 nan 8.210 nan 0.000 0.467 263 Y N 6.688 127.107 120.300 0.199 0.000 2.387 263 Y HA 0.554 5.103 4.550 -0.000 0.000 0.336 263 Y C -1.209 174.578 175.900 -0.189 0.000 1.067 263 Y CA -0.663 57.473 58.100 0.060 0.000 1.114 263 Y CB 1.633 40.141 38.460 0.081 0.000 1.208 263 Y HN 0.582 nan 8.280 nan 0.000 0.458 264 W N 5.841 126.146 121.300 -1.658 0.000 3.573 264 W HA 0.552 5.212 4.660 -0.000 0.000 0.306 264 W C -0.602 175.181 176.519 -1.225 0.000 1.227 264 W CA 0.045 56.476 57.345 -1.524 0.000 1.212 264 W CB 1.553 29.545 29.460 -2.446 0.000 1.331 264 W HN 0.848 nan 8.180 nan 0.000 0.524 265 G N 1.396 109.520 108.800 -1.127 0.000 2.123 265 G HA2 0.089 4.049 3.960 -0.000 0.000 0.100 265 G HA3 0.089 4.049 3.960 -0.000 0.000 0.100 265 G C -0.478 174.081 174.900 -0.567 0.000 1.023 265 G CA -0.011 44.586 45.100 -0.839 0.000 1.101 265 G HN 0.838 nan 8.290 nan 0.000 0.331 266 S N 2.627 118.232 115.700 -0.159 0.000 2.448 266 S HA 0.531 5.000 4.470 -0.000 0.000 0.279 266 S C -1.203 172.997 174.600 -0.666 0.000 1.195 266 S CA -0.714 57.310 58.200 -0.293 0.000 1.051 266 S CB 1.496 64.680 63.200 -0.027 0.000 0.948 266 S HN 0.091 nan 8.310 nan 0.000 0.493 267 P HA -0.050 nan 4.420 nan 0.000 0.223 267 P C 0.667 177.620 177.300 -0.578 0.000 1.144 267 P CA 0.746 63.080 63.100 -1.277 0.000 0.783 267 P CB 0.071 31.036 31.700 -1.226 0.000 0.771 268 S N -2.417 113.041 115.700 -0.403 0.000 2.574 268 S HA 0.102 4.571 4.470 -0.000 0.000 0.242 268 S C 1.440 175.989 174.600 -0.085 0.000 0.982 268 S CA -0.350 57.771 58.200 -0.132 0.000 0.977 268 S CB -0.892 62.312 63.200 0.007 0.000 0.814 268 S HN -0.038 nan 8.310 nan 0.000 0.464 269 V N 1.992 121.866 119.914 -0.066 0.000 2.568 269 V HA -0.130 3.990 4.120 -0.000 0.000 0.253 269 V C 2.485 178.616 176.094 0.062 0.000 1.072 269 V CA 2.013 64.289 62.300 -0.041 0.000 1.084 269 V CB -1.073 30.609 31.823 -0.236 0.000 0.676 269 V HN 0.683 nan 8.190 nan 0.000 0.469 270 A N -0.657 122.238 122.820 0.126 0.000 2.125 270 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 270 A C 2.175 179.756 177.584 -0.006 0.000 1.156 270 A CA 1.782 53.906 52.037 0.146 0.000 0.671 270 A CB -0.456 18.598 19.000 0.091 0.000 0.794 270 A HN 0.659 nan 8.150 nan 0.000 0.459 271 K N -0.419 119.893 120.400 -0.148 0.000 2.103 271 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 271 K C 1.068 177.470 176.600 -0.330 0.000 1.052 271 K CA 1.261 57.321 56.287 -0.378 0.000 0.945 271 K CB -0.063 31.908 32.500 -0.882 0.000 0.722 271 K HN 0.426 nan 8.250 nan 0.000 0.443 272 D N -0.463 119.776 120.400 -0.268 0.000 2.183 272 D HA 0.014 4.654 4.640 -0.000 0.000 0.205 272 D C 0.013 175.764 176.300 -0.915 0.000 0.962 272 D CA 1.008 54.753 54.000 -0.424 0.000 0.849 272 D CB 0.323 40.911 40.800 -0.352 0.000 0.978 272 D HN -0.030 nan 8.370 nan 0.000 0.488 273 F N 0.210 120.081 119.950 -0.131 0.000 2.576 273 F HA 0.198 4.725 4.527 -0.000 0.000 0.313 273 F C 0.493 176.355 175.800 0.104 0.000 1.078 273 F CA -1.190 56.753 58.000 -0.096 0.000 0.921 273 F CB 1.045 39.930 39.000 -0.192 0.000 1.232 273 F HN -0.326 nan 8.300 nan 0.000 0.459 274 N N 4.804 123.644 118.700 0.232 0.000 2.386 274 N HA -0.003 4.736 4.740 -0.000 0.000 0.273 274 N C -1.645 174.055 175.510 0.316 0.000 1.331 274 N CA -0.917 52.239 53.050 0.175 0.000 0.891 274 N CB 0.877 39.414 38.487 0.084 0.000 1.139 274 N HN 0.253 nan 8.380 nan 0.000 0.487 275 P HA -0.116 nan 4.420 nan 0.000 0.228 275 P C 0.113 177.273 177.300 -0.234 0.000 1.151 275 P CA 1.181 64.159 63.100 -0.204 0.000 0.770 275 P CB 0.187 31.791 31.700 -0.159 0.000 0.786 276 K N 0.113 120.492 120.400 -0.034 0.000 2.487 276 K HA 0.048 4.368 4.320 -0.000 0.000 0.192 276 K C 1.798 178.440 176.600 0.069 0.000 1.027 276 K CA 0.882 57.173 56.287 0.008 0.000 1.054 276 K CB -0.094 32.426 32.500 0.032 0.000 0.824 276 K HN 0.201 nan 8.250 nan 0.000 0.510 277 S N -0.067 115.729 115.700 0.159 0.000 2.540 277 S HA 0.159 4.628 4.470 -0.000 0.000 0.218 277 S C 0.180 175.032 174.600 0.421 0.000 0.977 277 S CA -0.779 57.597 58.200 0.293 0.000 0.918 277 S CB -0.381 63.045 63.200 0.377 0.000 0.806 277 S HN 0.277 nan 8.310 nan 0.000 0.496 278 F N -1.902 118.139 119.950 0.152 0.000 2.741 278 F HA 0.746 5.273 4.527 -0.000 0.000 0.313 278 F C -1.601 174.333 175.800 0.223 0.000 1.153 278 F CA -1.647 56.431 58.000 0.130 0.000 0.931 278 F CB 1.070 40.088 39.000 0.030 0.000 1.335 278 F HN -0.257 nan 8.300 nan 0.000 0.460 279 V N 2.616 122.711 119.914 0.301 0.000 2.368 279 V HA 0.245 4.365 4.120 -0.000 0.000 0.266 279 V C -0.420 175.865 176.094 0.317 0.000 1.045 279 V CA -0.461 62.028 62.300 0.315 0.000 0.899 279 V CB 0.745 32.797 31.823 0.381 0.000 1.006 279 V HN 0.671 nan 8.190 nan 0.000 0.470 280 N N 4.913 123.678 118.700 0.107 0.000 2.521 280 N HA 0.129 4.869 4.740 -0.000 0.000 0.236 280 N C 0.870 176.580 175.510 0.333 0.000 1.067 280 N CA -0.073 53.142 53.050 0.276 0.000 0.939 280 N CB 1.507 40.023 38.487 0.049 0.000 1.201 280 N HN 0.367 nan 8.380 nan 0.000 0.511 281 V N 3.176 123.238 119.914 0.246 0.000 2.660 281 V HA -0.241 3.878 4.120 -0.000 0.000 0.257 281 V C 1.866 178.083 176.094 0.205 0.000 1.088 281 V CA 1.436 63.843 62.300 0.177 0.000 1.106 281 V CB -0.849 30.831 31.823 -0.238 0.000 0.686 281 V HN 0.730 nan 8.190 nan 0.000 0.481 282 H N -0.119 119.106 119.070 0.259 0.000 2.489 282 H HA -0.088 4.468 4.556 -0.000 0.000 0.293 282 H C 1.668 177.057 175.328 0.101 0.000 1.066 282 H CA 1.360 57.517 56.048 0.180 0.000 1.305 282 H CB -0.061 29.739 29.762 0.063 0.000 1.386 282 H HN 0.502 nan 8.280 nan 0.000 0.551 283 D N 0.018 120.455 120.400 0.063 0.000 2.363 283 D HA 0.006 4.646 4.640 -0.000 0.000 0.226 283 D C -0.168 175.840 176.300 -0.486 0.000 1.020 283 D CA 0.364 54.211 54.000 -0.254 0.000 0.892 283 D CB -0.175 40.349 40.800 -0.460 0.000 0.900 283 D HN 0.151 nan 8.370 nan 0.000 0.531 284 F N 0.247 120.251 119.950 0.091 0.000 2.522 284 F HA 0.239 4.766 4.527 -0.000 0.000 0.324 284 F C 1.645 177.526 175.800 0.135 0.000 1.077 284 F CA -1.127 56.932 58.000 0.098 0.000 0.944 284 F CB 1.488 40.560 39.000 0.120 0.000 1.175 284 F HN -0.323 nan 8.300 nan 0.000 0.468 285 K N 0.124 120.690 120.400 0.278 0.000 2.439 285 K HA 0.048 4.368 4.320 -0.000 0.000 0.197 285 K C -0.500 176.230 176.600 0.216 0.000 1.041 285 K CA 0.844 57.253 56.287 0.203 0.000 0.970 285 K CB -0.494 32.085 32.500 0.132 0.000 0.773 285 K HN 0.802 nan 8.250 nan 0.000 0.479 286 N N -1.734 117.141 118.700 0.292 0.000 3.020 286 N HA 0.148 4.888 4.740 -0.000 0.000 0.248 286 N C -0.135 175.656 175.510 0.469 0.000 1.480 286 N CA -0.963 52.245 53.050 0.264 0.000 0.874 286 N CB -0.119 38.447 38.487 0.132 0.000 1.433 286 N HN -0.156 nan 8.380 nan 0.000 0.530 287 F N -0.320 119.698 119.950 0.114 0.000 2.259 287 F HA -0.062 4.464 4.527 -0.000 0.000 0.298 287 F C 1.227 177.050 175.800 0.038 0.000 1.088 287 F CA 0.312 58.405 58.000 0.155 0.000 1.358 287 F CB 0.042 39.150 39.000 0.180 0.000 1.040 287 F HN 0.461 nan 8.300 nan 0.000 0.505 288 D N 0.753 121.267 120.400 0.190 0.000 2.104 288 D HA -0.195 4.444 4.640 -0.000 0.000 0.194 288 D C 1.911 178.218 176.300 0.013 0.000 0.994 288 D CA 1.302 55.334 54.000 0.053 0.000 0.830 288 D CB -0.502 40.321 40.800 0.038 0.000 0.959 288 D HN 0.393 nan 8.370 nan 0.000 0.452 289 E N 0.558 120.786 120.200 0.047 0.000 2.118 289 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 289 E C 2.084 178.462 176.600 -0.369 0.000 0.992 289 E CA 0.946 57.348 56.400 0.004 0.000 0.804 289 E CB -0.018 29.808 29.700 0.210 0.000 0.741 289 E HN 0.200 nan 8.360 nan 0.000 0.458 290 A N 1.863 124.375 122.820 -0.513 0.000 1.872 290 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 290 A C 2.215 179.592 177.584 -0.345 0.000 1.187 290 A CA 1.024 52.499 52.037 -0.937 0.000 0.614 290 A CB -0.496 18.263 19.000 -0.401 0.000 0.826 290 A HN 0.349 nan 8.150 nan 0.000 0.442 291 I N -0.165 120.329 120.570 -0.128 0.000 2.394 291 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 291 I C 1.045 177.107 176.117 -0.092 0.000 1.136 291 I CA 2.259 63.492 61.300 -0.110 0.000 1.425 291 I CB -1.164 36.718 38.000 -0.198 0.000 1.079 291 I HN 0.168 nan 8.210 nan 0.000 0.425 292 D N 0.461 120.817 120.400 -0.073 0.000 2.178 292 D HA -0.232 4.408 4.640 -0.000 0.000 0.201 292 D C 1.977 178.324 176.300 0.077 0.000 0.980 292 D CA 1.308 55.308 54.000 -0.000 0.000 0.842 292 D CB -0.480 40.331 40.800 0.019 0.000 0.948 292 D HN 0.538 nan 8.370 nan 0.000 0.472 293 Y N 0.985 121.210 120.300 -0.126 0.000 2.314 293 Y HA 0.002 4.552 4.550 -0.000 0.000 0.293 293 Y C 1.981 177.934 175.900 0.089 0.000 1.129 293 Y CA 0.714 58.808 58.100 -0.011 0.000 1.201 293 Y CB -0.274 38.168 38.460 -0.030 0.000 0.999 293 Y HN -0.090 nan 8.280 nan 0.000 0.541 294 I N -0.130 120.369 120.570 -0.119 0.000 2.353 294 I HA -0.251 3.918 4.170 -0.000 0.000 0.248 294 I C 2.570 178.619 176.117 -0.113 0.000 1.119 294 I CA 1.218 62.376 61.300 -0.236 0.000 1.417 294 I CB -0.378 37.474 38.000 -0.247 0.000 1.078 294 I HN 0.047 nan 8.210 nan 0.000 0.421 295 K N 0.400 120.777 120.400 -0.038 0.000 2.026 295 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 295 K C 2.341 179.017 176.600 0.127 0.000 1.048 295 K CA 1.871 58.165 56.287 0.011 0.000 0.929 295 K CB -0.305 32.190 32.500 -0.008 0.000 0.713 295 K HN 0.243 nan 8.250 nan 0.000 0.439 296 Y N 1.576 121.887 120.300 0.019 0.000 2.097 296 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 296 Y C 1.898 177.872 175.900 0.122 0.000 1.152 296 Y CA 1.600 59.730 58.100 0.049 0.000 1.136 296 Y CB -0.316 38.126 38.460 -0.030 0.000 0.975 296 Y HN -0.006 nan 8.280 nan 0.000 0.498 297 L N -0.635 120.692 121.223 0.173 0.000 2.083 297 L HA -0.280 4.059 4.340 -0.000 0.000 0.209 297 L C 2.584 179.697 176.870 0.405 0.000 1.083 297 L CA 1.817 56.807 54.840 0.249 0.000 0.752 297 L CB -0.800 41.449 42.059 0.317 0.000 0.899 297 L HN 0.427 nan 8.230 nan 0.000 0.433 298 H N -0.444 118.819 119.070 0.321 0.000 2.521 298 H HA -0.096 4.460 4.556 -0.000 0.000 0.286 298 H C 1.427 176.774 175.328 0.031 0.000 1.034 298 H CA 1.404 57.618 56.048 0.277 0.000 1.278 298 H CB 0.446 30.372 29.762 0.272 0.000 1.386 298 H HN 0.403 nan 8.280 nan 0.000 0.567 299 T N -2.916 111.635 114.554 -0.005 0.000 3.132 299 T HA 0.122 4.472 4.350 -0.000 0.000 0.274 299 T C 0.040 174.567 174.700 -0.287 0.000 1.011 299 T CA -0.485 61.516 62.100 -0.165 0.000 0.899 299 T CB -0.105 68.687 68.868 -0.127 0.000 1.089 299 T HN 0.312 nan 8.240 nan 0.000 0.543 300 H N 2.082 120.987 119.070 -0.276 0.000 2.607 300 H HA 0.256 4.812 4.556 -0.000 0.000 0.248 300 H C 1.022 176.291 175.328 -0.100 0.000 1.355 300 H CA -0.523 55.362 56.048 -0.271 0.000 1.524 300 H CB 1.332 30.746 29.762 -0.580 0.000 1.563 300 H HN 0.372 nan 8.280 nan 0.000 0.509 301 K N 0.824 121.218 120.400 -0.009 0.000 2.127 301 K HA -0.295 4.024 4.320 -0.000 0.000 0.212 301 K C 0.870 177.549 176.600 0.131 0.000 1.050 301 K CA 1.914 58.234 56.287 0.054 0.000 0.929 301 K CB 0.088 32.593 32.500 0.009 0.000 0.715 301 K HN 0.174 nan 8.250 nan 0.000 0.457 302 N N 1.299 120.065 118.700 0.111 0.000 2.084 302 N HA -0.106 4.633 4.740 -0.000 0.000 0.190 302 N C 1.965 177.560 175.510 0.142 0.000 1.030 302 N CA 1.839 54.965 53.050 0.127 0.000 0.849 302 N CB -0.603 37.956 38.487 0.121 0.000 1.012 302 N HN 0.460 nan 8.380 nan 0.000 0.423 303 A N -0.099 122.824 122.820 0.172 0.000 1.930 303 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 303 A C 2.167 179.844 177.584 0.154 0.000 1.175 303 A CA 1.056 53.215 52.037 0.202 0.000 0.627 303 A CB -0.929 18.259 19.000 0.312 0.000 0.815 303 A HN 0.456 nan 8.150 nan 0.000 0.443 304 Y N 0.466 120.788 120.300 0.037 0.000 2.114 304 Y HA -0.135 4.415 4.550 -0.000 0.000 0.284 304 Y C 1.908 177.723 175.900 -0.142 0.000 1.143 304 Y CA 1.970 60.050 58.100 -0.034 0.000 1.135 304 Y CB -0.224 38.209 38.460 -0.045 0.000 0.980 304 Y HN 0.196 nan 8.280 nan 0.000 0.499 305 L N -0.097 121.057 121.223 -0.114 0.000 2.201 305 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 305 L C 1.907 178.592 176.870 -0.307 0.000 1.105 305 L CA 1.000 55.618 54.840 -0.371 0.000 0.775 305 L CB -0.517 41.526 42.059 -0.026 0.000 0.913 305 L HN 0.237 nan 8.230 nan 0.000 0.440 306 D N -0.057 120.303 120.400 -0.065 0.000 2.097 306 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 306 D C 2.170 178.447 176.300 -0.038 0.000 0.984 306 D CA 1.269 55.287 54.000 0.031 0.000 0.826 306 D CB -0.013 40.837 40.800 0.084 0.000 0.973 306 D HN 0.226 nan 8.370 nan 0.000 0.460 307 M N 0.054 119.592 119.600 -0.104 0.000 2.086 307 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 307 M C 2.044 178.225 176.300 -0.198 0.000 1.067 307 M CA 1.150 56.391 55.300 -0.099 0.000 1.116 307 M CB -0.051 32.506 32.600 -0.073 0.000 1.348 307 M HN 0.037 nan 8.290 nan 0.000 0.407 308 L N -0.333 120.588 121.223 -0.503 0.000 2.187 308 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 308 L C 1.264 177.940 176.870 -0.325 0.000 1.100 308 L CA 1.774 56.266 54.840 -0.580 0.000 0.765 308 L CB -0.570 40.877 42.059 -1.021 0.000 0.904 308 L HN 0.383 nan 8.230 nan 0.000 0.437 309 Y N -0.970 119.278 120.300 -0.087 0.000 2.457 309 Y HA 0.261 4.811 4.550 -0.000 0.000 0.263 309 Y C 1.226 177.124 175.900 -0.002 0.000 1.164 309 Y CA -1.043 57.045 58.100 -0.019 0.000 1.274 309 Y CB -0.450 38.010 38.460 -0.001 0.000 1.097 309 Y HN 0.077 nan 8.280 nan 0.000 0.523 310 E N 1.250 121.522 120.200 0.119 0.000 2.404 310 E HA -0.078 4.272 4.350 -0.000 0.000 0.261 310 E C -0.245 176.384 176.600 0.049 0.000 1.074 310 E CA -0.166 56.284 56.400 0.082 0.000 0.917 310 E CB 0.504 30.250 29.700 0.076 0.000 0.965 310 E HN 0.324 nan 8.360 nan 0.000 0.433 311 N N 2.418 121.118 118.700 0.001 0.000 2.497 311 N HA 0.008 4.747 4.740 -0.000 0.000 0.268 311 N C -1.786 173.658 175.510 -0.110 0.000 1.171 311 N CA -1.199 51.806 53.050 -0.074 0.000 0.948 311 N CB 0.866 39.296 38.487 -0.096 0.000 1.069 311 N HN 0.052 nan 8.380 nan 0.000 0.460 312 P HA -0.094 nan 4.420 nan 0.000 0.220 312 P C -0.388 176.825 177.300 -0.146 0.000 1.148 312 P CA 1.077 63.916 63.100 -0.434 0.000 0.803 312 P CB 0.292 31.337 31.700 -1.090 0.000 0.782 313 L N -0.899 120.183 121.223 -0.235 0.000 2.360 313 L HA 0.231 4.570 4.340 -0.000 0.000 0.271 313 L C 0.668 177.334 176.870 -0.340 0.000 1.057 313 L CA -0.899 53.736 54.840 -0.342 0.000 0.803 313 L CB 0.611 42.352 42.059 -0.531 0.000 1.207 313 L HN -0.197 nan 8.230 nan 0.000 0.445 314 N N -0.376 118.025 118.700 -0.500 0.000 2.444 314 N HA 0.323 5.062 4.740 -0.000 0.000 0.255 314 N C -0.521 174.654 175.510 -0.558 0.000 1.255 314 N CA -0.085 52.692 53.050 -0.455 0.000 0.933 314 N CB 0.864 39.054 38.487 -0.494 0.000 1.143 314 N HN 0.662 nan 8.380 nan 0.000 0.453 315 T N -1.544 112.897 114.554 -0.188 0.000 2.916 315 T HA 0.644 4.994 4.350 -0.000 0.000 0.292 315 T C -1.160 173.672 174.700 0.220 0.000 1.055 315 T CA -0.864 61.226 62.100 -0.016 0.000 1.009 315 T CB 1.311 70.166 68.868 -0.021 0.000 1.118 315 T HN 0.231 nan 8.240 nan 0.000 0.497 316 L N 1.903 123.284 121.223 0.263 0.000 2.441 316 L HA 0.547 4.887 4.340 -0.000 0.000 0.270 316 L C -1.054 175.872 176.870 0.093 0.000 0.973 316 L CA 0.281 55.228 54.840 0.178 0.000 0.842 316 L CB 1.017 43.149 42.059 0.123 0.000 1.239 316 L HN 0.850 nan 8.230 nan 0.000 0.406 317 D N 4.387 124.822 120.400 0.059 0.000 2.699 317 D HA -0.159 4.480 4.640 -0.000 0.000 0.239 317 D C 1.169 177.488 176.300 0.032 0.000 1.136 317 D CA 1.632 55.653 54.000 0.036 0.000 0.668 317 D CB -1.204 39.611 40.800 0.026 0.000 1.060 317 D HN 1.250 nan 8.370 nan 0.000 0.429 318 G N -1.162 107.658 108.800 0.032 0.000 2.328 318 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.256 318 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.256 318 G C 0.442 175.351 174.900 0.014 0.000 1.014 318 G CA 0.719 45.830 45.100 0.018 0.000 0.620 318 G HN 0.391 nan 8.290 nan 0.000 0.530 319 K N 1.721 122.141 120.400 0.034 0.000 2.258 319 K HA 0.673 4.992 4.320 -0.000 0.000 0.284 319 K C 0.730 177.357 176.600 0.044 0.000 1.051 319 K CA 0.398 56.704 56.287 0.032 0.000 0.923 319 K CB 1.176 33.704 32.500 0.048 0.000 1.046 319 K HN 0.588 nan 8.250 nan 0.000 0.474 320 A N 3.865 126.661 122.820 -0.039 0.000 2.386 320 A HA 0.372 4.691 4.320 -0.000 0.000 0.248 320 A C -0.658 176.861 177.584 -0.109 0.000 1.082 320 A CA -0.009 51.933 52.037 -0.157 0.000 0.789 320 A CB -0.033 18.827 19.000 -0.234 0.000 1.025 320 A HN 0.679 nan 8.150 nan 0.000 0.490 321 Y N -1.550 118.628 120.300 -0.203 0.000 2.571 321 Y HA 0.720 5.270 4.550 -0.000 0.000 0.341 321 Y C -1.297 174.449 175.900 -0.256 0.000 1.076 321 Y CA -2.149 55.852 58.100 -0.166 0.000 1.029 321 Y CB 0.597 39.035 38.460 -0.036 0.000 1.308 321 Y HN 0.464 nan 8.280 nan 0.000 0.461 322 F N 2.308 122.400 119.950 0.236 0.000 2.384 322 F HA 0.311 4.837 4.527 -0.000 0.000 0.338 322 F C 0.151 176.176 175.800 0.374 0.000 1.103 322 F CA -0.608 57.508 58.000 0.192 0.000 1.157 322 F CB 0.594 39.716 39.000 0.203 0.000 1.167 322 F HN 0.636 nan 8.300 nan 0.000 0.529 323 Y N 3.177 123.704 120.300 0.378 0.000 2.702 323 Y HA -0.050 4.500 4.550 -0.000 0.000 0.336 323 Y C 0.924 176.954 175.900 0.216 0.000 1.235 323 Y CA -0.361 57.934 58.100 0.326 0.000 1.492 323 Y CB 0.188 38.775 38.460 0.212 0.000 1.308 323 Y HN 0.736 nan 8.280 nan 0.000 0.589 324 Q N 3.251 122.751 119.800 -0.501 0.000 2.461 324 Q HA -0.414 3.926 4.340 -0.000 0.000 0.264 324 Q C -0.115 175.796 176.000 -0.148 0.000 1.085 324 Q CA 0.852 56.403 55.803 -0.419 0.000 1.006 324 Q CB -1.530 26.884 28.738 -0.540 0.000 1.437 324 Q HN 0.899 nan 8.270 nan 0.000 0.514 325 N N -1.110 117.592 118.700 0.003 0.000 2.721 325 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 325 N C -0.238 175.293 175.510 0.035 0.000 1.072 325 N CA 1.125 54.220 53.050 0.075 0.000 0.710 325 N CB -1.019 37.476 38.487 0.014 0.000 0.993 325 N HN 0.384 nan 8.380 nan 0.000 0.547 326 L N 0.795 122.015 121.223 -0.006 0.000 2.578 326 L HA 0.202 4.542 4.340 -0.000 0.000 0.279 326 L C 0.724 177.460 176.870 -0.224 0.000 1.227 326 L CA 0.573 55.275 54.840 -0.229 0.000 0.900 326 L CB 0.343 42.147 42.059 -0.425 0.000 1.144 326 L HN 0.437 nan 8.230 nan 0.000 0.496 327 S N 3.199 118.796 115.700 -0.172 0.000 2.615 327 S HA 0.352 4.821 4.470 -0.000 0.000 0.268 327 S C 0.746 175.508 174.600 0.269 0.000 1.146 327 S CA -0.726 57.528 58.200 0.090 0.000 0.818 327 S CB -0.138 63.129 63.200 0.113 0.000 1.111 327 S HN 0.487 nan 8.310 nan 0.000 0.465 328 F N 1.281 121.291 119.950 0.101 0.000 2.120 328 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 328 F C 2.575 178.400 175.800 0.041 0.000 1.095 328 F CA 1.405 59.456 58.000 0.085 0.000 1.249 328 F CB -0.146 38.888 39.000 0.056 0.000 0.995 328 F HN 0.580 nan 8.300 nan 0.000 0.480 329 K N 0.292 120.829 120.400 0.229 0.000 2.057 329 K HA -0.226 4.093 4.320 -0.000 0.000 0.207 329 K C 1.973 178.632 176.600 0.097 0.000 1.049 329 K CA 1.376 57.739 56.287 0.126 0.000 0.931 329 K CB -0.213 32.337 32.500 0.083 0.000 0.714 329 K HN 0.142 nan 8.250 nan 0.000 0.440 330 K N 1.166 121.610 120.400 0.075 0.000 2.057 330 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 330 K C 1.967 178.610 176.600 0.071 0.000 1.050 330 K CA 1.119 57.430 56.287 0.039 0.000 0.935 330 K CB 0.017 32.501 32.500 -0.028 0.000 0.715 330 K HN 0.055 nan 8.250 nan 0.000 0.439 331 I N 0.877 121.492 120.570 0.076 0.000 2.286 331 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 331 I C 2.080 178.367 176.117 0.284 0.000 1.104 331 I CA 0.897 62.286 61.300 0.148 0.000 1.397 331 I CB -0.094 37.945 38.000 0.065 0.000 1.072 331 I HN 0.158 nan 8.210 nan 0.000 0.417 332 L N 0.416 121.745 121.223 0.178 0.000 2.093 332 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 332 L C 2.817 179.802 176.870 0.193 0.000 1.085 332 L CA 1.102 56.053 54.840 0.186 0.000 0.755 332 L CB -0.588 41.525 42.059 0.090 0.000 0.904 332 L HN 0.219 nan 8.230 nan 0.000 0.435 333 A N -0.214 122.694 122.820 0.146 0.000 1.933 333 A HA -0.263 4.056 4.320 -0.000 0.000 0.218 333 A C 2.148 179.798 177.584 0.110 0.000 1.175 333 A CA 1.370 53.471 52.037 0.106 0.000 0.628 333 A CB -0.772 18.277 19.000 0.082 0.000 0.814 333 A HN 0.387 nan 8.150 nan 0.000 0.444 334 F N -0.368 119.568 119.950 -0.024 0.000 2.095 334 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 334 F C 1.871 177.506 175.800 -0.275 0.000 1.104 334 F CA 1.717 59.627 58.000 -0.150 0.000 1.232 334 F CB -0.476 38.409 39.000 -0.192 0.000 0.987 334 F HN 0.219 nan 8.300 nan 0.000 0.475 335 F N 0.619 120.532 119.950 -0.063 0.000 2.234 335 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 335 F C 2.506 178.207 175.800 -0.164 0.000 1.087 335 F CA 1.595 59.484 58.000 -0.186 0.000 1.340 335 F CB -0.629 38.343 39.000 -0.048 0.000 1.031 335 F HN -0.095 nan 8.300 nan 0.000 0.500 336 K N -0.151 120.299 120.400 0.083 0.000 2.097 336 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 336 K C 1.876 178.437 176.600 -0.065 0.000 1.050 336 K CA 1.769 58.092 56.287 0.061 0.000 0.938 336 K CB -0.214 32.328 32.500 0.070 0.000 0.718 336 K HN 0.147 nan 8.250 nan 0.000 0.442 337 T N 1.468 115.934 114.554 -0.146 0.000 2.777 337 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 337 T C 1.820 176.338 174.700 -0.303 0.000 1.040 337 T CA 1.223 63.213 62.100 -0.183 0.000 1.141 337 T CB -0.093 68.665 68.868 -0.183 0.000 0.868 337 T HN 0.172 nan 8.240 nan 0.000 0.444 338 I N 0.743 120.962 120.570 -0.584 0.000 2.163 338 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 338 I C 2.208 178.090 176.117 -0.391 0.000 1.085 338 I CA 1.322 62.126 61.300 -0.827 0.000 1.347 338 I CB -0.324 36.911 38.000 -1.276 0.000 1.044 338 I HN 0.202 nan 8.210 nan 0.000 0.408 339 L N 0.040 121.113 121.223 -0.251 0.000 2.093 339 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 339 L C 2.197 179.025 176.870 -0.070 0.000 1.085 339 L CA 1.367 56.138 54.840 -0.116 0.000 0.755 339 L CB -0.448 41.580 42.059 -0.052 0.000 0.904 339 L HN 0.258 nan 8.230 nan 0.000 0.435 340 E N -0.721 119.438 120.200 -0.069 0.000 2.442 340 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 340 E C 0.330 176.903 176.600 -0.046 0.000 1.030 340 E CA -0.168 56.206 56.400 -0.043 0.000 0.869 340 E CB 0.050 29.732 29.700 -0.031 0.000 0.857 340 E HN 0.246 nan 8.360 nan 0.000 0.505 341 N N 1.615 120.282 118.700 -0.055 0.000 2.419 341 N HA -0.013 4.727 4.740 -0.000 0.000 0.264 341 N C -0.237 175.246 175.510 -0.045 0.000 1.031 341 N CA 0.045 53.076 53.050 -0.031 0.000 0.951 341 N CB 0.935 39.442 38.487 0.033 0.000 1.101 341 N HN -0.135 nan 8.380 nan 0.000 0.488 342 D N 1.401 121.757 120.400 -0.074 0.000 2.339 342 D HA 0.008 4.648 4.640 -0.000 0.000 0.217 342 D C -0.108 176.094 176.300 -0.163 0.000 1.050 342 D CA 0.417 54.364 54.000 -0.090 0.000 0.856 342 D CB 0.107 40.862 40.800 -0.075 0.000 0.922 342 D HN 0.453 nan 8.370 nan 0.000 0.518 343 T N 1.629 116.031 114.554 -0.254 0.000 2.902 343 T HA 0.138 4.488 4.350 -0.000 0.000 0.301 343 T C 0.869 175.218 174.700 -0.585 0.000 1.012 343 T CA 0.087 61.916 62.100 -0.452 0.000 1.151 343 T CB 0.979 69.443 68.868 -0.673 0.000 0.946 343 T HN -0.024 nan 8.240 nan 0.000 0.542 344 I N 3.622 123.898 120.570 -0.490 0.000 2.312 344 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 344 I C 0.292 176.084 176.117 -0.540 0.000 1.031 344 I CA -0.324 60.678 61.300 -0.497 0.000 1.293 344 I CB 0.851 38.592 38.000 -0.432 0.000 1.403 344 I HN 0.811 nan 8.210 nan 0.000 0.484 345 Y N 4.149 124.259 120.300 -0.318 0.000 2.503 345 Y HA 0.015 4.565 4.550 -0.000 0.000 0.277 345 Y C 1.519 177.313 175.900 -0.176 0.000 1.102 345 Y CA -0.340 57.608 58.100 -0.254 0.000 1.261 345 Y CB 0.080 38.349 38.460 -0.318 0.000 1.096 345 Y HN 0.562 nan 8.280 nan 0.000 0.546 346 H N 0.037 119.149 119.070 0.071 0.000 2.757 346 H HA 0.031 4.587 4.556 -0.000 0.000 0.370 346 H C -0.729 174.609 175.328 0.017 0.000 1.172 346 H CA -0.714 55.355 56.048 0.035 0.000 1.426 346 H CB 0.552 30.307 29.762 -0.012 0.000 1.438 346 H HN 0.050 nan 8.280 nan 0.000 0.612 347 D N 1.447 121.984 120.400 0.229 0.000 2.531 347 D HA -0.058 4.581 4.640 -0.000 0.000 0.239 347 D C 0.017 176.443 176.300 0.210 0.000 1.144 347 D CA 0.558 54.646 54.000 0.146 0.000 0.869 347 D CB 0.117 40.973 40.800 0.093 0.000 1.160 347 D HN 0.472 nan 8.370 nan 0.000 0.484 348 N N 2.885 121.648 118.700 0.105 0.000 2.898 348 N HA 0.250 4.989 4.740 -0.000 0.000 0.245 348 N C -2.137 173.406 175.510 0.055 0.000 1.185 348 N CA -1.256 51.849 53.050 0.092 0.000 0.879 348 N CB 0.182 38.671 38.487 0.003 0.000 1.157 348 N HN 0.171 nan 8.380 nan 0.000 0.503 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.120 63.100 0.033 0.000 0.800 349 P CB 0.000 31.717 31.700 0.028 0.000 0.726