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 3bb8_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQEELRQQIA ELVAQYAETA MAPKPFEAGK SVVPPSGKVI GTKELQLMVE DATA SEQUENCE ASLDGWLTTG RFNDAFEKKL GEYLGVPYVL TTTSGSSANL LALTALTSPK DATA SEQUENCE LGVRALKPGD EVITVAAGFP TTVNPTIQNG LIPVFVDVDI PTYNVNASLI DATA SEQUENCE EAAVSDKTKA IMIAHTLGNL FDLAEVRRVA DKYNLWLIED CCDALGSTYD DATA SEQUENCE GKMAGTFGDI GTVSFYPAKH ITMGEGGAVF TQSAELKSII ESFRDWGRDC DATA SEQUENCE XXXXXXXXXX XXXXXXQLGS LPFGYDHKYT YSHLGYNLKI TDMQAACGLA DATA SEQUENCE QLERIEEFVE KRKANFKYLK DALQSCADFI ELPEATENSD PSWFGFPITL DATA SEQUENCE KEDSGVSRID LVKFLDEAKV GTRLLFAGNL TRQPYFHDVK YRVVGELTNT DATA SEQUENCE DRIMNQTFWI GIYPGLTHDH LDYVVSKFEE FFGLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 Q N 1.904 121.709 119.800 0.010 0.000 2.527 3 Q HA 0.339 4.681 4.340 0.003 0.000 0.194 3 Q C 1.769 177.776 176.000 0.013 0.000 0.963 3 Q CA 0.806 56.615 55.803 0.011 0.000 0.861 3 Q CB -0.446 28.298 28.738 0.009 0.000 1.051 3 Q HN 0.206 nan 8.270 nan 0.000 0.605 4 E N 0.821 121.027 120.200 0.010 0.000 2.352 4 E HA -0.239 4.113 4.350 0.003 0.000 0.203 4 E C 1.245 177.854 176.600 0.014 0.000 1.024 4 E CA 1.810 58.217 56.400 0.011 0.000 0.842 4 E CB 0.131 29.835 29.700 0.007 0.000 0.753 4 E HN 0.368 nan 8.360 nan 0.000 0.508 5 E N -1.325 118.883 120.200 0.013 0.000 2.367 5 E HA 0.134 4.486 4.350 0.003 0.000 0.204 5 E C 1.764 178.372 176.600 0.014 0.000 0.840 5 E CA 0.071 56.478 56.400 0.012 0.000 1.051 5 E CB -0.557 29.149 29.700 0.010 0.000 1.051 5 E HN 0.231 nan 8.360 nan 0.000 0.509 6 L N 0.689 121.920 121.223 0.013 0.000 2.450 6 L HA -0.099 4.243 4.340 0.003 0.000 0.225 6 L C 2.319 179.199 176.870 0.017 0.000 1.145 6 L CA 1.189 56.037 54.840 0.014 0.000 0.801 6 L CB -0.178 41.889 42.059 0.014 0.000 0.924 6 L HN 0.230 nan 8.230 nan 0.000 0.447 7 R N -1.096 119.416 120.500 0.020 0.000 2.221 7 R HA 0.017 4.359 4.340 0.003 0.000 0.195 7 R C 1.904 178.220 176.300 0.026 0.000 0.956 7 R CA 0.183 56.298 56.100 0.025 0.000 1.064 7 R CB 0.326 30.644 30.300 0.029 0.000 1.049 7 R HN 0.437 nan 8.270 nan 0.000 0.534 8 Q N -0.153 119.660 119.800 0.022 0.000 2.378 8 Q HA -0.084 4.258 4.340 0.003 0.000 0.205 8 Q C 1.757 177.769 176.000 0.021 0.000 0.954 8 Q CA 0.848 56.665 55.803 0.022 0.000 0.901 8 Q CB 0.306 29.055 28.738 0.018 0.000 0.981 8 Q HN 0.295 nan 8.270 nan 0.000 0.483 9 Q N 0.701 120.512 119.800 0.019 0.000 2.204 9 Q HA -0.039 4.304 4.340 0.003 0.000 0.198 9 Q C 1.941 177.953 176.000 0.019 0.000 0.946 9 Q CA 0.451 56.265 55.803 0.018 0.000 0.859 9 Q CB 0.239 28.986 28.738 0.015 0.000 0.946 9 Q HN 0.367 nan 8.270 nan 0.000 0.474 10 I N 0.937 121.517 120.570 0.017 0.000 2.208 10 I HA -0.270 3.902 4.170 0.003 0.000 0.245 10 I C 2.379 178.506 176.117 0.017 0.000 1.097 10 I CA 1.063 62.371 61.300 0.013 0.000 1.363 10 I CB -0.419 37.587 38.000 0.010 0.000 1.051 10 I HN 0.251 nan 8.210 nan 0.000 0.413 11 A N 0.384 123.218 122.820 0.023 0.000 2.024 11 A HA -0.192 4.130 4.320 0.003 0.000 0.220 11 A C 2.184 179.787 177.584 0.031 0.000 1.164 11 A CA 1.493 53.546 52.037 0.028 0.000 0.643 11 A CB -0.340 18.679 19.000 0.032 0.000 0.806 11 A HN 0.382 nan 8.150 nan 0.000 0.451 12 E N 0.399 120.616 120.200 0.029 0.000 2.008 12 E HA -0.083 4.269 4.350 0.003 0.000 0.191 12 E C 2.008 178.634 176.600 0.043 0.000 0.986 12 E CA 0.926 57.345 56.400 0.033 0.000 0.807 12 E CB -0.747 28.970 29.700 0.027 0.000 0.766 12 E HN 0.652 nan 8.360 nan 0.000 0.450 13 L N 1.165 122.412 121.223 0.041 0.000 2.450 13 L HA -0.142 4.200 4.340 0.003 0.000 0.225 13 L C 2.306 179.225 176.870 0.081 0.000 1.145 13 L CA 0.451 55.325 54.840 0.056 0.000 0.801 13 L CB -0.426 41.656 42.059 0.038 0.000 0.924 13 L HN -0.030 nan 8.230 nan 0.000 0.447 14 V N -0.385 119.566 119.914 0.060 0.000 2.436 14 V HA -0.022 4.101 4.120 0.003 0.000 0.240 14 V C 2.609 178.768 176.094 0.109 0.000 1.040 14 V CA 1.359 63.701 62.300 0.070 0.000 1.052 14 V CB -0.304 31.533 31.823 0.023 0.000 0.707 14 V HN 0.402 nan 8.190 nan 0.000 0.469 15 A N -0.584 122.280 122.820 0.073 0.000 2.131 15 A HA -0.257 4.065 4.320 0.003 0.000 0.220 15 A C 2.033 179.658 177.584 0.069 0.000 1.158 15 A CA 1.784 53.860 52.037 0.065 0.000 0.665 15 A CB -0.370 18.657 19.000 0.045 0.000 0.795 15 A HN 0.687 nan 8.150 nan 0.000 0.460 16 Q N -3.032 116.818 119.800 0.083 0.000 2.396 16 Q HA 0.081 4.423 4.340 0.003 0.000 0.209 16 Q C 1.564 177.613 176.000 0.082 0.000 0.906 16 Q CA 0.569 56.412 55.803 0.066 0.000 0.927 16 Q CB -0.021 28.751 28.738 0.056 0.000 1.069 16 Q HN 0.849 nan 8.270 nan 0.000 0.523 17 Y N 0.526 120.830 120.300 0.008 0.000 2.420 17 Y HA 0.093 4.645 4.550 0.004 0.000 0.292 17 Y C 2.077 177.982 175.900 0.008 0.000 1.119 17 Y CA 0.898 59.002 58.100 0.007 0.000 1.229 17 Y CB 0.139 38.603 38.460 0.006 0.000 1.026 17 Y HN 0.061 nan 8.280 nan 0.000 0.554 18 A N 0.075 122.993 122.820 0.163 0.000 2.014 18 A HA -0.073 4.249 4.320 0.003 0.000 0.218 18 A C 1.932 179.522 177.584 0.009 0.000 1.163 18 A CA 1.328 53.425 52.037 0.098 0.000 0.652 18 A CB -0.347 18.717 19.000 0.107 0.000 0.808 18 A HN 0.435 nan 8.150 nan 0.000 0.449 19 E N -0.033 120.163 120.200 -0.006 0.000 2.077 19 E HA -0.111 4.241 4.350 0.003 0.000 0.193 19 E C 1.914 178.481 176.600 -0.055 0.000 0.989 19 E CA 1.828 58.216 56.400 -0.020 0.000 0.800 19 E CB -0.835 28.858 29.700 -0.012 0.000 0.746 19 E HN 0.564 nan 8.360 nan 0.000 0.452 20 T N 0.698 115.184 114.554 -0.115 0.000 2.978 20 T HA 0.117 4.469 4.350 0.003 0.000 0.262 20 T C 1.863 176.463 174.700 -0.166 0.000 1.063 20 T CA 0.965 62.977 62.100 -0.147 0.000 1.140 20 T CB 0.057 68.797 68.868 -0.213 0.000 0.886 20 T HN 0.233 nan 8.240 nan 0.000 0.470 21 A N 1.122 123.811 122.820 -0.218 0.000 1.878 21 A HA 0.239 4.562 4.320 0.003 0.000 0.213 21 A C 1.520 179.081 177.584 -0.039 0.000 1.192 21 A CA 0.879 52.824 52.037 -0.154 0.000 0.619 21 A CB -0.287 18.636 19.000 -0.127 0.000 0.837 21 A HN 0.360 nan 8.150 nan 0.000 0.446 22 M N 0.609 120.204 119.600 -0.008 0.000 3.179 22 M HA 0.439 4.921 4.480 0.003 0.000 0.267 22 M C -0.010 176.301 176.300 0.018 0.000 1.212 22 M CA -0.037 55.277 55.300 0.023 0.000 1.105 22 M CB 0.468 33.096 32.600 0.047 0.000 1.211 22 M HN 0.297 nan 8.290 nan 0.000 0.541 23 A N 1.538 124.359 122.820 0.002 0.000 2.260 23 A HA 0.751 5.073 4.320 0.003 0.000 0.314 23 A C -2.038 175.557 177.584 0.018 0.000 1.257 23 A CA -1.260 50.781 52.037 0.006 0.000 0.871 23 A CB -0.198 18.795 19.000 -0.011 0.000 1.166 23 A HN 0.357 nan 8.150 nan 0.000 0.522 24 P HA 0.109 nan 4.420 nan 0.000 0.262 24 P C -0.528 176.800 177.300 0.047 0.000 1.199 24 P CA -0.100 63.028 63.100 0.047 0.000 0.763 24 P CB 0.597 32.327 31.700 0.049 0.000 0.790 25 K N 5.439 125.875 120.400 0.060 0.000 2.298 25 K HA 0.300 4.622 4.320 0.003 0.000 0.280 25 K C -2.177 174.464 176.600 0.068 0.000 1.032 25 K CA -1.807 54.510 56.287 0.050 0.000 0.958 25 K CB -0.682 31.846 32.500 0.046 0.000 0.978 25 K HN 0.284 nan 8.250 nan 0.000 0.472 26 P HA -0.004 nan 4.420 nan 0.000 0.264 26 P C -0.877 176.446 177.300 0.039 0.000 1.193 26 P CA -0.192 62.929 63.100 0.035 0.000 0.763 26 P CB 0.159 31.859 31.700 0.001 0.000 0.810 27 F N 2.995 122.863 119.950 -0.137 0.000 2.602 27 F HA 0.090 4.618 4.527 0.002 0.000 0.367 27 F C 0.623 176.315 175.800 -0.180 0.000 1.126 27 F CA 0.239 58.094 58.000 -0.242 0.000 1.321 27 F CB 0.283 39.008 39.000 -0.458 0.000 1.094 27 F HN 0.328 nan 8.300 nan 0.000 0.594 28 E N 4.562 124.144 120.200 -1.030 0.000 2.302 28 E HA 0.525 4.877 4.350 0.003 0.000 0.263 28 E C -1.267 174.661 176.600 -1.119 0.000 0.897 28 E CA -0.936 54.953 56.400 -0.852 0.000 0.809 28 E CB 1.236 30.690 29.700 -0.409 0.000 1.270 28 E HN 0.876 nan 8.360 nan 0.000 0.410 29 A N 2.440 124.624 122.820 -1.061 0.000 2.511 29 A HA 0.481 4.803 4.320 0.003 0.000 0.242 29 A C 1.316 178.570 177.584 -0.550 0.000 1.069 29 A CA 1.057 52.528 52.037 -0.944 0.000 0.763 29 A CB -0.070 18.694 19.000 -0.393 0.000 1.001 29 A HN 1.094 nan 8.150 nan 0.000 0.498 30 G N 1.411 109.903 108.800 -0.513 0.000 2.320 30 G HA2 -0.330 3.632 3.960 0.003 0.000 0.242 30 G HA3 -0.330 3.632 3.960 0.003 0.000 0.242 30 G C 1.140 175.927 174.900 -0.187 0.000 1.033 30 G CA 1.121 46.098 45.100 -0.204 0.000 0.620 30 G HN 0.941 nan 8.290 nan 0.000 0.517 31 K N 0.219 120.466 120.400 -0.255 0.000 2.306 31 K HA 0.393 4.715 4.320 0.003 0.000 0.200 31 K C 1.165 177.672 176.600 -0.155 0.000 1.083 31 K CA 0.780 56.963 56.287 -0.174 0.000 0.959 31 K CB 0.295 32.697 32.500 -0.164 0.000 0.994 31 K HN 0.326 nan 8.250 nan 0.000 0.492 32 S N 1.414 116.971 115.700 -0.238 0.000 2.576 32 S HA 0.147 4.619 4.470 0.003 0.000 0.276 32 S C -0.118 174.498 174.600 0.026 0.000 1.339 32 S CA -0.668 57.477 58.200 -0.091 0.000 1.039 32 S CB 1.389 64.520 63.200 -0.114 0.000 0.902 32 S HN 0.219 nan 8.310 nan 0.000 0.516 33 V N 0.313 120.301 119.914 0.124 0.000 2.966 33 V HA 0.755 4.877 4.120 0.003 0.000 0.317 33 V C -0.372 175.859 176.094 0.229 0.000 1.070 33 V CA -0.756 61.630 62.300 0.144 0.000 1.008 33 V CB 1.500 33.375 31.823 0.087 0.000 1.070 33 V HN 0.509 nan 8.190 nan 0.000 0.457 34 V N 3.706 123.745 119.914 0.209 0.000 2.315 34 V HA 0.363 4.485 4.120 0.003 0.000 0.265 34 V C -2.178 174.001 176.094 0.141 0.000 1.019 34 V CA -1.171 61.240 62.300 0.185 0.000 0.824 34 V CB 0.711 32.693 31.823 0.264 0.000 1.072 34 V HN 0.903 nan 8.190 nan 0.000 0.448 35 P HA 0.203 nan 4.420 nan 0.000 0.272 35 P C -2.084 175.281 177.300 0.109 0.000 1.230 35 P CA -1.271 61.879 63.100 0.083 0.000 0.788 35 P CB 0.984 32.711 31.700 0.045 0.000 0.949 36 P HA -0.046 nan 4.420 nan 0.000 0.229 36 P C 0.270 177.570 177.300 0.001 0.000 1.160 36 P CA 0.885 63.984 63.100 -0.001 0.000 0.777 36 P CB 0.301 31.786 31.700 -0.358 0.000 0.814 37 S N -2.617 112.866 115.700 -0.361 0.000 2.636 37 S HA 0.734 5.206 4.470 0.003 0.000 0.268 37 S C -0.629 173.254 174.600 -1.194 0.000 1.159 37 S CA -0.149 57.510 58.200 -0.902 0.000 0.815 37 S CB 1.549 64.532 63.200 -0.362 0.000 1.130 37 S HN 0.345 nan 8.310 nan 0.000 0.471 38 G N 0.408 108.505 108.800 -1.171 0.000 2.340 38 G HA2 0.452 4.415 3.960 0.003 0.000 0.300 38 G HA3 0.452 4.415 3.960 0.003 0.000 0.300 38 G C -1.867 172.865 174.900 -0.280 0.000 1.488 38 G CA -0.623 44.132 45.100 -0.574 0.000 0.878 38 G HN 0.956 nan 8.290 nan 0.000 0.618 39 K N -0.722 119.604 120.400 -0.123 0.000 2.118 39 K HA 0.716 5.038 4.320 0.003 0.000 0.264 39 K C -0.844 175.764 176.600 0.014 0.000 1.000 39 K CA -0.760 55.491 56.287 -0.061 0.000 0.929 39 K CB 2.250 34.719 32.500 -0.052 0.000 1.021 39 K HN 0.333 nan 8.250 nan 0.000 0.463 40 V N 4.663 124.584 119.914 0.011 0.000 2.327 40 V HA 0.265 4.387 4.120 0.003 0.000 0.272 40 V C -0.218 175.993 176.094 0.195 0.000 1.019 40 V CA -0.665 61.688 62.300 0.088 0.000 0.814 40 V CB 0.056 31.895 31.823 0.026 0.000 1.040 40 V HN 0.808 nan 8.190 nan 0.000 0.440 41 I N 1.067 121.714 120.570 0.128 0.000 2.797 41 I HA 1.101 5.274 4.170 0.003 0.000 0.307 41 I C 0.359 176.533 176.117 0.094 0.000 1.033 41 I CA -0.474 60.895 61.300 0.115 0.000 1.071 41 I CB 2.428 40.470 38.000 0.070 0.000 1.255 41 I HN 0.489 nan 8.210 nan 0.000 0.445 42 G N 1.589 110.437 108.800 0.079 0.000 2.846 42 G HA2 0.327 4.290 3.960 0.003 0.000 0.299 42 G HA3 0.327 4.290 3.960 0.003 0.000 0.299 42 G C 0.173 175.107 174.900 0.056 0.000 1.242 42 G CA 0.265 45.405 45.100 0.066 0.000 0.800 42 G HN 0.593 nan 8.290 nan 0.000 0.538 43 T N 0.341 114.926 114.554 0.052 0.000 2.620 43 T HA -0.208 4.144 4.350 0.003 0.000 0.267 43 T C 2.315 177.038 174.700 0.038 0.000 1.044 43 T CA 2.197 64.327 62.100 0.050 0.000 1.161 43 T CB -0.271 68.622 68.868 0.043 0.000 0.862 43 T HN 0.390 nan 8.240 nan 0.000 0.438 44 K N 1.044 121.462 120.400 0.031 0.000 2.044 44 K HA -0.146 4.177 4.320 0.003 0.000 0.210 44 K C 2.204 178.813 176.600 0.015 0.000 1.049 44 K CA 1.607 57.909 56.287 0.025 0.000 0.927 44 K CB -0.372 32.140 32.500 0.021 0.000 0.713 44 K HN 0.287 nan 8.250 nan 0.000 0.443 45 E N 0.011 120.220 120.200 0.015 0.000 2.038 45 E HA -0.159 4.193 4.350 0.003 0.000 0.195 45 E C 1.929 178.514 176.600 -0.025 0.000 1.000 45 E CA 1.508 57.904 56.400 -0.006 0.000 0.803 45 E CB -0.312 29.395 29.700 0.012 0.000 0.750 45 E HN 0.146 nan 8.360 nan 0.000 0.448 46 L N 0.887 122.109 121.223 -0.001 0.000 2.131 46 L HA -0.199 4.143 4.340 0.003 0.000 0.210 46 L C 2.288 179.143 176.870 -0.025 0.000 1.092 46 L CA 1.594 56.428 54.840 -0.010 0.000 0.759 46 L CB -0.495 41.579 42.059 0.025 0.000 0.903 46 L HN 0.148 nan 8.230 nan 0.000 0.435 47 Q N -0.656 119.140 119.800 -0.007 0.000 1.993 47 Q HA -0.174 4.168 4.340 0.003 0.000 0.202 47 Q C 2.353 178.339 176.000 -0.023 0.000 0.984 47 Q CA 1.392 57.195 55.803 -0.001 0.000 0.837 47 Q CB -0.312 28.440 28.738 0.024 0.000 0.902 47 Q HN 0.462 nan 8.270 nan 0.000 0.423 48 L N 0.144 121.339 121.223 -0.046 0.000 2.012 48 L HA -0.225 4.117 4.340 0.003 0.000 0.210 48 L C 2.552 179.232 176.870 -0.318 0.000 1.073 48 L CA 1.190 55.941 54.840 -0.148 0.000 0.748 48 L CB -0.550 41.411 42.059 -0.163 0.000 0.891 48 L HN 0.384 nan 8.230 nan 0.000 0.431 49 M N -0.858 118.602 119.600 -0.234 0.000 2.202 49 M HA -0.191 4.291 4.480 0.003 0.000 0.262 49 M C 2.265 178.475 176.300 -0.149 0.000 1.063 49 M CA 1.316 56.483 55.300 -0.220 0.000 1.097 49 M CB -0.368 32.148 32.600 -0.139 0.000 1.382 49 M HN 0.118 nan 8.290 nan 0.000 0.413 50 V N 0.086 119.942 119.914 -0.096 0.000 2.379 50 V HA -0.204 3.918 4.120 0.003 0.000 0.245 50 V C 2.200 178.287 176.094 -0.012 0.000 1.044 50 V CA 1.609 63.880 62.300 -0.048 0.000 1.036 50 V CB -0.559 31.244 31.823 -0.033 0.000 0.664 50 V HN 0.442 nan 8.190 nan 0.000 0.453 51 E N 0.343 120.546 120.200 0.005 0.000 2.038 51 E HA -0.256 4.096 4.350 0.003 0.000 0.195 51 E C 2.364 179.065 176.600 0.169 0.000 1.000 51 E CA 1.572 58.048 56.400 0.127 0.000 0.803 51 E CB -0.314 29.565 29.700 0.299 0.000 0.750 51 E HN 0.570 nan 8.360 nan 0.000 0.448 52 A N 1.068 123.895 122.820 0.011 0.000 1.908 52 A HA -0.191 4.131 4.320 0.003 0.000 0.218 52 A C 2.408 180.047 177.584 0.091 0.000 1.181 52 A CA 1.855 53.943 52.037 0.086 0.000 0.627 52 A CB -0.489 18.356 19.000 -0.257 0.000 0.818 52 A HN 0.142 nan 8.150 nan 0.000 0.445 53 S N -0.068 115.641 115.700 0.016 0.000 2.368 53 S HA -0.101 4.371 4.470 0.003 0.000 0.225 53 S C 1.795 176.430 174.600 0.058 0.000 1.030 53 S CA 1.510 59.725 58.200 0.025 0.000 0.999 53 S CB -0.452 62.744 63.200 -0.008 0.000 0.844 53 S HN 0.524 nan 8.310 nan 0.000 0.459 54 L N 1.236 122.499 121.223 0.066 0.000 2.093 54 L HA -0.117 4.225 4.340 0.003 0.000 0.208 54 L C 2.023 178.954 176.870 0.102 0.000 1.085 54 L CA 0.954 55.838 54.840 0.072 0.000 0.755 54 L CB -0.771 41.327 42.059 0.065 0.000 0.904 54 L HN 0.166 nan 8.230 nan 0.000 0.435 55 D N 0.693 121.181 120.400 0.147 0.000 2.172 55 D HA -0.166 4.476 4.640 0.003 0.000 0.196 55 D C 1.780 178.192 176.300 0.186 0.000 0.999 55 D CA 1.552 55.656 54.000 0.174 0.000 0.856 55 D CB -0.344 40.608 40.800 0.255 0.000 0.934 55 D HN 0.421 nan 8.370 nan 0.000 0.453 56 G N -0.534 108.374 108.800 0.179 0.000 2.166 56 G HA2 -0.332 3.630 3.960 0.003 0.000 0.260 56 G HA3 -0.332 3.630 3.960 0.003 0.000 0.260 56 G C 0.728 175.787 174.900 0.265 0.000 0.986 56 G CA 0.550 45.753 45.100 0.171 0.000 0.683 56 G HN 0.495 nan 8.290 nan 0.000 0.527 57 W N -0.020 121.319 121.300 0.064 0.000 2.481 57 W HA 0.116 4.778 4.660 0.003 0.000 0.293 57 W C 1.974 178.534 176.519 0.067 0.000 1.201 57 W CA 1.436 58.821 57.345 0.067 0.000 1.328 57 W CB -0.113 29.396 29.460 0.081 0.000 1.112 57 W HN 0.453 nan 8.180 nan 0.000 0.546 58 L N -0.962 120.300 121.223 0.066 0.000 3.153 58 L HA -0.364 3.978 4.340 0.003 0.000 0.369 58 L C 1.060 177.821 176.870 -0.182 0.000 3.110 58 L CA 1.912 56.704 54.840 -0.081 0.000 2.423 58 L CB -2.792 39.196 42.059 -0.118 0.000 2.474 58 L HN 0.058 nan 8.230 nan 0.000 0.797 59 T N -0.359 113.896 114.554 -0.499 0.000 2.726 59 T HA 0.387 4.739 4.350 0.003 0.000 0.294 59 T C 0.636 175.267 174.700 -0.115 0.000 1.013 59 T CA 0.081 61.965 62.100 -0.359 0.000 0.996 59 T CB 0.839 69.414 68.868 -0.490 0.000 1.016 59 T HN 0.440 nan 8.240 nan 0.000 0.529 60 T N -1.373 113.216 114.554 0.057 0.000 2.940 60 T HA 0.519 4.871 4.350 0.003 0.000 0.309 60 T C 0.820 175.784 174.700 0.439 0.000 1.056 60 T CA -0.229 62.000 62.100 0.215 0.000 1.137 60 T CB 0.467 69.435 68.868 0.167 0.000 0.976 60 T HN 1.184 nan 8.240 nan 0.000 0.547 61 G N 1.688 110.739 108.800 0.418 0.000 3.078 61 G HA2 0.209 4.171 3.960 0.003 0.000 0.131 61 G HA3 0.209 4.171 3.960 0.003 0.000 0.131 61 G C 0.651 175.652 174.900 0.169 0.000 1.219 61 G CA -0.033 45.279 45.100 0.353 0.000 1.319 61 G HN 0.727 nan 8.290 nan 0.000 0.653 62 R N -0.372 120.155 120.500 0.045 0.000 2.143 62 R HA -0.128 4.214 4.340 0.003 0.000 0.239 62 R C 2.392 178.623 176.300 -0.115 0.000 1.126 62 R CA 2.721 58.745 56.100 -0.127 0.000 0.927 62 R CB -0.686 29.431 30.300 -0.306 0.000 0.860 62 R HN 0.360 nan 8.270 nan 0.000 0.433 63 F N 0.630 120.639 119.950 0.099 0.000 2.146 63 F HA -0.115 4.414 4.527 0.003 0.000 0.298 63 F C 2.415 178.300 175.800 0.141 0.000 1.096 63 F CA 1.573 59.635 58.000 0.104 0.000 1.275 63 F CB -0.588 38.463 39.000 0.085 0.000 1.008 63 F HN 0.275 nan 8.300 nan 0.000 0.480 64 N N 0.270 119.165 118.700 0.325 0.000 2.166 64 N HA -0.186 4.556 4.740 0.003 0.000 0.186 64 N C 1.385 177.051 175.510 0.260 0.000 1.019 64 N CA 1.642 54.855 53.050 0.272 0.000 0.856 64 N CB -0.224 38.396 38.487 0.221 0.000 0.993 64 N HN 0.092 nan 8.380 nan 0.000 0.426 65 D N -0.121 120.392 120.400 0.188 0.000 2.097 65 D HA -0.087 4.555 4.640 0.003 0.000 0.197 65 D C 1.834 178.207 176.300 0.121 0.000 0.984 65 D CA 1.310 55.392 54.000 0.136 0.000 0.826 65 D CB -0.567 40.279 40.800 0.077 0.000 0.973 65 D HN 0.414 nan 8.370 nan 0.000 0.460 66 A N 0.617 123.503 122.820 0.111 0.000 1.902 66 A HA -0.182 4.140 4.320 0.003 0.000 0.217 66 A C 2.135 179.785 177.584 0.110 0.000 1.181 66 A CA 1.109 53.198 52.037 0.086 0.000 0.623 66 A CB -1.037 18.007 19.000 0.074 0.000 0.818 66 A HN 0.248 nan 8.150 nan 0.000 0.443 67 F N 0.942 120.936 119.950 0.073 0.000 2.075 67 F HA -0.161 4.368 4.527 0.003 0.000 0.297 67 F C 2.250 178.082 175.800 0.053 0.000 1.113 67 F CA 2.255 60.283 58.000 0.047 0.000 1.218 67 F CB -0.280 38.745 39.000 0.042 0.000 0.984 67 F HN 0.353 nan 8.300 nan 0.000 0.472 68 E N 0.089 120.413 120.200 0.206 0.000 2.153 68 E HA -0.258 4.094 4.350 0.003 0.000 0.194 68 E C 2.136 178.731 176.600 -0.008 0.000 0.988 68 E CA 1.246 57.725 56.400 0.131 0.000 0.811 68 E CB -0.226 29.610 29.700 0.227 0.000 0.746 68 E HN 0.442 nan 8.360 nan 0.000 0.466 69 K N 1.571 121.966 120.400 -0.008 0.000 2.007 69 K HA -0.156 4.166 4.320 0.003 0.000 0.206 69 K C 2.188 178.734 176.600 -0.090 0.000 1.047 69 K CA 1.147 57.416 56.287 -0.031 0.000 0.937 69 K CB 0.033 32.528 32.500 -0.008 0.000 0.718 69 K HN -0.131 nan 8.250 nan 0.000 0.438 70 K N 0.578 120.898 120.400 -0.134 0.000 2.147 70 K HA -0.146 4.176 4.320 0.003 0.000 0.205 70 K C 2.175 178.654 176.600 -0.202 0.000 1.049 70 K CA 0.917 57.113 56.287 -0.152 0.000 0.936 70 K CB -0.042 32.365 32.500 -0.155 0.000 0.722 70 K HN 0.109 nan 8.250 nan 0.000 0.446 71 L N 0.372 121.379 121.223 -0.360 0.000 2.072 71 L HA 0.019 4.361 4.340 0.003 0.000 0.205 71 L C 2.086 178.860 176.870 -0.160 0.000 1.079 71 L CA 2.022 56.663 54.840 -0.332 0.000 0.752 71 L CB -0.888 40.872 42.059 -0.498 0.000 0.906 71 L HN 0.204 nan 8.230 nan 0.000 0.436 72 G N -1.052 107.668 108.800 -0.132 0.000 2.442 72 G HA2 -0.246 3.716 3.960 0.003 0.000 0.219 72 G HA3 -0.246 3.716 3.960 0.003 0.000 0.219 72 G C 1.396 176.238 174.900 -0.098 0.000 1.141 72 G CA 0.899 45.939 45.100 -0.100 0.000 0.763 72 G HN 0.547 nan 8.290 nan 0.000 0.554 73 E N -0.702 119.451 120.200 -0.079 0.000 2.028 73 E HA -0.124 4.229 4.350 0.003 0.000 0.191 73 E C 2.123 178.689 176.600 -0.057 0.000 0.988 73 E CA 0.931 57.291 56.400 -0.068 0.000 0.799 73 E CB -0.314 29.354 29.700 -0.053 0.000 0.755 73 E HN 0.516 nan 8.360 nan 0.000 0.447 74 Y N 1.593 121.799 120.300 -0.155 0.000 2.128 74 Y HA -0.206 4.345 4.550 0.003 0.000 0.284 74 Y C 1.947 177.749 175.900 -0.163 0.000 1.154 74 Y CA 1.485 59.497 58.100 -0.147 0.000 1.149 74 Y CB -0.119 38.249 38.460 -0.153 0.000 0.976 74 Y HN -0.061 nan 8.280 nan 0.000 0.505 75 L N -0.607 120.613 121.223 -0.006 0.000 2.291 75 L HA 0.068 4.410 4.340 0.003 0.000 0.214 75 L C 1.672 178.431 176.870 -0.184 0.000 1.120 75 L CA 0.868 55.618 54.840 -0.151 0.000 0.799 75 L CB -0.728 41.122 42.059 -0.349 0.000 0.925 75 L HN 0.521 nan 8.230 nan 0.000 0.446 76 G N 0.837 109.542 108.800 -0.158 0.000 2.171 76 G HA2 -0.194 3.768 3.960 0.003 0.000 0.238 76 G HA3 -0.194 3.768 3.960 0.003 0.000 0.238 76 G C -0.032 174.798 174.900 -0.116 0.000 1.039 76 G CA 0.159 45.176 45.100 -0.139 0.000 0.759 76 G HN 0.294 nan 8.290 nan 0.000 0.501 77 V N -3.585 116.260 119.914 -0.115 0.000 2.962 77 V HA 0.922 5.044 4.120 0.003 0.000 0.313 77 V C -0.997 175.014 176.094 -0.139 0.000 1.099 77 V CA -1.282 60.965 62.300 -0.088 0.000 0.971 77 V CB 2.060 33.883 31.823 -0.001 0.000 1.028 77 V HN 0.009 nan 8.190 nan 0.000 0.430 78 P HA 0.083 nan 4.420 nan 0.000 0.219 78 P C -0.294 176.702 177.300 -0.508 0.000 1.154 78 P CA 0.992 63.794 63.100 -0.496 0.000 0.826 78 P CB 0.142 31.342 31.700 -0.832 0.000 0.795 79 Y N -0.093 120.263 120.300 0.094 0.000 2.328 79 Y HA 0.472 5.024 4.550 0.004 0.000 0.337 79 Y C 0.116 176.119 175.900 0.172 0.000 0.966 79 Y CA -1.254 56.916 58.100 0.118 0.000 1.136 79 Y CB 1.677 40.204 38.460 0.112 0.000 1.170 79 Y HN -0.346 nan 8.280 nan 0.000 0.470 80 V N 5.682 125.782 119.914 0.310 0.000 2.525 80 V HA 0.450 4.572 4.120 0.003 0.000 0.299 80 V C -0.650 175.612 176.094 0.281 0.000 1.034 80 V CA -0.908 61.576 62.300 0.307 0.000 0.863 80 V CB 2.047 34.006 31.823 0.226 0.000 0.999 80 V HN 0.607 nan 8.190 nan 0.000 0.423 81 L N 4.576 125.961 121.223 0.270 0.000 2.333 81 L HA 0.616 4.958 4.340 0.003 0.000 0.280 81 L C 0.536 177.542 176.870 0.226 0.000 1.004 81 L CA -0.449 54.519 54.840 0.212 0.000 0.820 81 L CB 2.461 44.605 42.059 0.143 0.000 1.247 81 L HN 0.784 nan 8.230 nan 0.000 0.416 82 T N -1.110 113.581 114.554 0.229 0.000 2.904 82 T HA 0.544 4.896 4.350 0.003 0.000 0.290 82 T C -0.053 174.713 174.700 0.110 0.000 1.018 82 T CA -0.461 61.772 62.100 0.221 0.000 1.075 82 T CB 2.193 71.185 68.868 0.206 0.000 0.986 82 T HN 0.619 nan 8.240 nan 0.000 0.523 83 T N -0.947 113.653 114.554 0.076 0.000 2.731 83 T HA 0.442 4.794 4.350 0.003 0.000 0.300 83 T C 1.493 176.191 174.700 -0.005 0.000 1.283 83 T CA 0.147 62.250 62.100 0.004 0.000 1.005 83 T CB 1.116 69.962 68.868 -0.037 0.000 1.420 83 T HN 0.962 nan 8.240 nan 0.000 0.503 84 T N -0.095 114.437 114.554 -0.037 0.000 2.881 84 T HA 0.215 4.567 4.350 0.003 0.000 0.270 84 T C 0.823 175.511 174.700 -0.019 0.000 1.068 84 T CA 1.480 63.564 62.100 -0.027 0.000 1.131 84 T CB -0.506 68.335 68.868 -0.045 0.000 0.871 84 T HN 1.222 nan 8.240 nan 0.000 0.479 85 S N -2.404 113.261 115.700 -0.057 0.000 2.643 85 S HA 0.590 5.062 4.470 0.003 0.000 0.266 85 S C 1.084 175.598 174.600 -0.142 0.000 1.130 85 S CA -0.435 57.721 58.200 -0.073 0.000 0.817 85 S CB 0.837 64.000 63.200 -0.061 0.000 1.107 85 S HN 0.233 nan 8.310 nan 0.000 0.471 86 G N 1.062 109.757 108.800 -0.175 0.000 2.408 86 G HA2 -0.044 3.918 3.960 0.003 0.000 0.217 86 G HA3 -0.044 3.918 3.960 0.003 0.000 0.217 86 G C 1.248 176.046 174.900 -0.171 0.000 1.150 86 G CA 1.156 46.129 45.100 -0.212 0.000 0.776 86 G HN 0.781 nan 8.290 nan 0.000 0.542 87 S N 0.928 116.544 115.700 -0.141 0.000 2.368 87 S HA -0.096 4.376 4.470 0.003 0.000 0.225 87 S C 2.705 177.220 174.600 -0.141 0.000 1.030 87 S CA 1.361 59.500 58.200 -0.102 0.000 0.999 87 S CB -0.220 62.943 63.200 -0.062 0.000 0.844 87 S HN 0.357 nan 8.310 nan 0.000 0.459 88 S N 1.594 117.203 115.700 -0.153 0.000 2.383 88 S HA 0.016 4.488 4.470 0.003 0.000 0.227 88 S C 2.255 176.741 174.600 -0.190 0.000 1.026 88 S CA 0.844 58.929 58.200 -0.190 0.000 0.981 88 S CB -0.450 62.650 63.200 -0.166 0.000 0.818 88 S HN 0.598 nan 8.310 nan 0.000 0.472 89 A N 2.378 125.100 122.820 -0.164 0.000 1.877 89 A HA -0.181 4.141 4.320 0.003 0.000 0.216 89 A C 1.875 179.352 177.584 -0.178 0.000 1.186 89 A CA 1.767 53.708 52.037 -0.161 0.000 0.620 89 A CB -0.954 17.948 19.000 -0.164 0.000 0.822 89 A HN 0.614 nan 8.150 nan 0.000 0.443 90 N N -0.600 117.998 118.700 -0.170 0.000 2.104 90 N HA -0.174 4.568 4.740 0.003 0.000 0.190 90 N C 1.684 177.085 175.510 -0.182 0.000 1.024 90 N CA 1.266 54.220 53.050 -0.160 0.000 0.853 90 N CB -0.239 38.176 38.487 -0.121 0.000 1.008 90 N HN 0.397 nan 8.380 nan 0.000 0.424 91 L N 1.419 122.519 121.223 -0.205 0.000 2.012 91 L HA -0.112 4.230 4.340 0.003 0.000 0.210 91 L C 1.819 178.514 176.870 -0.293 0.000 1.073 91 L CA 1.484 56.171 54.840 -0.256 0.000 0.748 91 L CB -0.512 41.344 42.059 -0.338 0.000 0.891 91 L HN 0.206 nan 8.230 nan 0.000 0.431 92 L N -0.907 120.151 121.223 -0.276 0.000 2.093 92 L HA -0.150 4.192 4.340 0.003 0.000 0.208 92 L C 2.659 179.374 176.870 -0.258 0.000 1.085 92 L CA 1.044 55.730 54.840 -0.256 0.000 0.755 92 L CB -0.898 41.064 42.059 -0.161 0.000 0.904 92 L HN 0.385 nan 8.230 nan 0.000 0.435 93 A N -0.032 122.653 122.820 -0.224 0.000 1.858 93 A HA -0.211 4.111 4.320 0.003 0.000 0.216 93 A C 2.246 179.674 177.584 -0.260 0.000 1.190 93 A CA 1.527 53.432 52.037 -0.221 0.000 0.617 93 A CB -0.725 18.154 19.000 -0.201 0.000 0.827 93 A HN 0.323 nan 8.150 nan 0.000 0.443 94 L N -0.211 120.863 121.223 -0.249 0.000 2.109 94 L HA -0.084 4.258 4.340 0.003 0.000 0.207 94 L C 2.335 179.021 176.870 -0.306 0.000 1.086 94 L CA 2.627 57.317 54.840 -0.249 0.000 0.760 94 L CB -1.555 40.390 42.059 -0.189 0.000 0.910 94 L HN 0.414 nan 8.230 nan 0.000 0.437 95 T N 0.630 114.959 114.554 -0.375 0.000 2.746 95 T HA -0.113 4.239 4.350 0.003 0.000 0.267 95 T C 1.978 176.242 174.700 -0.726 0.000 1.039 95 T CA 1.328 63.100 62.100 -0.545 0.000 1.142 95 T CB -0.288 68.170 68.868 -0.683 0.000 0.866 95 T HN 0.502 nan 8.240 nan 0.000 0.444 96 A N 1.468 123.904 122.820 -0.641 0.000 1.948 96 A HA -0.020 4.302 4.320 0.003 0.000 0.220 96 A C 2.108 179.560 177.584 -0.221 0.000 1.177 96 A CA 1.205 53.057 52.037 -0.308 0.000 0.636 96 A CB -0.896 18.002 19.000 -0.169 0.000 0.815 96 A HN 0.527 nan 8.150 nan 0.000 0.449 97 L N 0.318 121.317 121.223 -0.373 0.000 2.622 97 L HA -0.054 4.288 4.340 0.003 0.000 0.233 97 L C 2.219 178.938 176.870 -0.252 0.000 1.156 97 L CA 1.221 55.762 54.840 -0.498 0.000 0.866 97 L CB -0.546 41.044 42.059 -0.782 0.000 0.980 97 L HN 0.656 nan 8.230 nan 0.000 0.448 98 T N -5.409 109.061 114.554 -0.140 0.000 3.086 98 T HA 0.021 4.373 4.350 0.003 0.000 0.250 98 T C 0.975 175.744 174.700 0.114 0.000 1.074 98 T CA -0.147 61.943 62.100 -0.017 0.000 0.988 98 T CB 0.141 68.991 68.868 -0.030 0.000 0.988 98 T HN 0.113 nan 8.240 nan 0.000 0.530 99 S N 3.633 119.432 115.700 0.165 0.000 2.544 99 S HA 0.148 4.620 4.470 0.003 0.000 0.290 99 S C -0.959 173.763 174.600 0.202 0.000 1.276 99 S CA -1.171 57.190 58.200 0.269 0.000 1.075 99 S CB 0.827 64.170 63.200 0.238 0.000 0.849 99 S HN 0.236 nan 8.310 nan 0.000 0.494 100 P HA -0.071 nan 4.420 nan 0.000 0.231 100 P C 0.512 177.884 177.300 0.120 0.000 1.158 100 P CA 0.848 64.025 63.100 0.129 0.000 0.763 100 P CB 0.079 31.834 31.700 0.092 0.000 0.805 101 K N -0.227 120.262 120.400 0.150 0.000 2.439 101 K HA 0.041 4.363 4.320 0.003 0.000 0.197 101 K C 1.572 178.251 176.600 0.131 0.000 1.041 101 K CA 0.625 56.988 56.287 0.126 0.000 0.970 101 K CB -0.232 32.355 32.500 0.144 0.000 0.773 101 K HN 0.280 nan 8.250 nan 0.000 0.479 102 L N 0.377 121.691 121.223 0.152 0.000 2.685 102 L HA 0.123 4.465 4.340 0.003 0.000 0.233 102 L C 1.205 178.180 176.870 0.175 0.000 1.173 102 L CA -0.336 54.620 54.840 0.193 0.000 0.961 102 L CB -0.649 41.558 42.059 0.248 0.000 1.217 102 L HN 0.246 nan 8.230 nan 0.000 0.478 103 G N 0.906 109.783 108.800 0.128 0.000 2.632 103 G HA2 -0.433 3.529 3.960 0.003 0.000 0.322 103 G HA3 -0.433 3.529 3.960 0.003 0.000 0.322 103 G C 1.010 175.974 174.900 0.108 0.000 1.326 103 G CA 0.544 45.705 45.100 0.102 0.000 0.986 103 G HN 0.068 nan 8.290 nan 0.000 0.541 104 V N 2.392 122.359 119.914 0.087 0.000 2.546 104 V HA -0.130 3.992 4.120 0.003 0.000 0.254 104 V C 2.408 178.566 176.094 0.106 0.000 1.076 104 V CA 3.115 65.462 62.300 0.079 0.000 1.087 104 V CB -0.503 31.351 31.823 0.052 0.000 0.674 104 V HN 0.779 nan 8.190 nan 0.000 0.470 105 R N 0.188 120.778 120.500 0.151 0.000 2.702 105 R HA 0.550 4.892 4.340 0.003 0.000 0.314 105 R C 0.101 176.657 176.300 0.427 0.000 1.152 105 R CA 0.361 56.600 56.100 0.232 0.000 1.097 105 R CB 0.082 30.458 30.300 0.127 0.000 1.343 105 R HN 0.365 nan 8.270 nan 0.000 0.575 106 A N 1.515 124.491 122.820 0.259 0.000 2.274 106 A HA 0.416 4.738 4.320 0.003 0.000 0.309 106 A C -0.292 177.372 177.584 0.134 0.000 1.226 106 A CA -0.791 51.359 52.037 0.189 0.000 0.853 106 A CB 0.522 19.604 19.000 0.136 0.000 1.146 106 A HN 0.285 nan 8.150 nan 0.000 0.518 107 L N 2.245 123.514 121.223 0.076 0.000 2.578 107 L HA 0.114 4.456 4.340 0.003 0.000 0.279 107 L C 0.494 177.385 176.870 0.035 0.000 1.227 107 L CA 1.356 56.224 54.840 0.046 0.000 0.900 107 L CB -0.300 41.744 42.059 -0.025 0.000 1.144 107 L HN 0.660 nan 8.230 nan 0.000 0.496 108 K N 4.613 125.036 120.400 0.039 0.000 2.328 108 K HA 0.552 4.874 4.320 0.003 0.000 0.246 108 K C -2.429 174.181 176.600 0.017 0.000 0.955 108 K CA -1.750 54.556 56.287 0.032 0.000 0.817 108 K CB 1.433 33.956 32.500 0.039 0.000 1.208 108 K HN 0.212 nan 8.250 nan 0.000 0.432 109 P HA -0.011 nan 4.420 nan 0.000 0.265 109 P C 0.449 177.753 177.300 0.006 0.000 1.187 109 P CA 0.997 64.100 63.100 0.005 0.000 0.766 109 P CB 0.612 32.316 31.700 0.006 0.000 0.820 110 G N 1.547 110.347 108.800 0.001 0.000 2.284 110 G HA2 -0.190 3.773 3.960 0.003 0.000 0.230 110 G HA3 -0.190 3.773 3.960 0.003 0.000 0.230 110 G C 0.013 174.913 174.900 0.000 0.000 1.021 110 G CA -0.200 44.900 45.100 0.001 0.000 0.619 110 G HN 0.517 nan 8.290 nan 0.000 0.510 111 D N 1.615 122.018 120.400 0.004 0.000 2.368 111 D HA 0.517 5.159 4.640 0.003 0.000 0.240 111 D C 0.676 176.970 176.300 -0.009 0.000 1.169 111 D CA 0.357 54.360 54.000 0.006 0.000 0.906 111 D CB 0.573 41.386 40.800 0.022 0.000 1.187 111 D HN 0.574 nan 8.370 nan 0.000 0.435 112 E N -0.319 119.872 120.200 -0.016 0.000 2.202 112 E HA 0.547 4.899 4.350 0.003 0.000 0.272 112 E C -0.975 175.594 176.600 -0.051 0.000 0.951 112 E CA -0.940 55.436 56.400 -0.040 0.000 0.813 112 E CB 2.087 31.759 29.700 -0.047 0.000 1.151 112 E HN 0.027 nan 8.360 nan 0.000 0.398 113 V N 3.758 123.620 119.914 -0.087 0.000 2.444 113 V HA 0.326 4.448 4.120 0.003 0.000 0.294 113 V C -0.160 175.833 176.094 -0.167 0.000 1.022 113 V CA -0.672 61.566 62.300 -0.103 0.000 0.850 113 V CB 1.249 33.010 31.823 -0.104 0.000 0.992 113 V HN 0.613 nan 8.190 nan 0.000 0.426 114 I N 4.180 124.657 120.570 -0.155 0.000 2.441 114 I HA 0.508 4.680 4.170 0.003 0.000 0.287 114 I C 0.551 176.540 176.117 -0.214 0.000 1.049 114 I CA 0.774 61.962 61.300 -0.187 0.000 1.381 114 I CB 1.521 39.429 38.000 -0.153 0.000 1.409 114 I HN 0.775 nan 8.210 nan 0.000 0.523 115 T N 4.982 119.383 114.554 -0.255 0.000 2.648 115 T HA 0.579 4.931 4.350 0.003 0.000 0.304 115 T C -1.339 173.314 174.700 -0.078 0.000 1.312 115 T CA -0.483 61.495 62.100 -0.204 0.000 1.023 115 T CB 1.430 70.167 68.868 -0.219 0.000 1.612 115 T HN 0.380 nan 8.240 nan 0.000 0.487 116 V N 0.070 120.013 119.914 0.049 0.000 2.919 116 V HA 0.964 5.086 4.120 0.003 0.000 0.316 116 V C 0.942 177.238 176.094 0.336 0.000 1.077 116 V CA -0.012 62.399 62.300 0.185 0.000 0.977 116 V CB 1.104 32.960 31.823 0.055 0.000 1.039 116 V HN 1.111 nan 8.190 nan 0.000 0.441 117 A N 1.901 124.815 122.820 0.156 0.000 2.178 117 A HA 0.646 4.968 4.320 0.003 0.000 0.211 117 A C 1.452 178.950 177.584 -0.144 0.000 1.157 117 A CA 0.720 52.607 52.037 -0.250 0.000 0.780 117 A CB -0.377 18.174 19.000 -0.749 0.000 0.828 117 A HN 1.748 nan 8.150 nan 0.000 0.476 118 A N 0.374 123.181 122.820 -0.021 0.000 3.015 118 A HA 0.592 4.914 4.320 0.003 0.000 0.293 118 A C 0.655 178.306 177.584 0.112 0.000 1.572 118 A CA 0.360 52.419 52.037 0.037 0.000 1.274 118 A CB -0.972 18.069 19.000 0.068 0.000 1.156 118 A HN 0.918 nan 8.150 nan 0.000 0.562 119 G N -0.272 108.608 108.800 0.133 0.000 2.772 119 G HA2 0.484 4.446 3.960 0.003 0.000 0.284 119 G HA3 0.484 4.446 3.960 0.003 0.000 0.284 119 G C -1.307 173.756 174.900 0.273 0.000 1.217 119 G CA -0.528 44.709 45.100 0.229 0.000 0.831 119 G HN 0.338 nan 8.290 nan 0.000 0.523 120 F N 2.694 122.642 119.950 -0.003 0.000 2.421 120 F HA 0.553 5.082 4.527 0.004 0.000 0.337 120 F C -0.919 174.846 175.800 -0.059 0.000 1.105 120 F CA -2.222 55.677 58.000 -0.170 0.000 1.049 120 F CB 2.295 40.984 39.000 -0.519 0.000 1.139 120 F HN 0.188 nan 8.300 nan 0.000 0.479 121 P HA -0.249 nan 4.420 nan 0.000 0.215 121 P C 1.257 178.473 177.300 -0.140 0.000 1.163 121 P CA 2.742 65.650 63.100 -0.320 0.000 0.894 121 P CB -0.545 30.871 31.700 -0.475 0.000 0.791 122 T N -4.645 109.816 114.554 -0.155 0.000 3.163 122 T HA -0.005 4.347 4.350 0.003 0.000 0.260 122 T C 1.566 176.289 174.700 0.038 0.000 1.156 122 T CA 1.190 63.294 62.100 0.007 0.000 1.072 122 T CB -1.348 67.563 68.868 0.071 0.000 0.937 122 T HN 0.059 nan 8.240 nan 0.000 0.528 123 T N 1.104 115.700 114.554 0.070 0.000 2.942 123 T HA 0.088 4.440 4.350 0.003 0.000 0.265 123 T C 1.867 176.572 174.700 0.008 0.000 1.062 123 T CA 0.784 62.900 62.100 0.027 0.000 1.139 123 T CB -0.078 68.814 68.868 0.041 0.000 0.883 123 T HN 0.331 nan 8.240 nan 0.000 0.468 124 V N 1.557 121.503 119.914 0.054 0.000 3.085 124 V HA 0.048 4.170 4.120 0.003 0.000 0.245 124 V C 2.126 178.267 176.094 0.079 0.000 1.114 124 V CA 0.488 62.835 62.300 0.079 0.000 1.108 124 V CB -0.310 31.640 31.823 0.213 0.000 0.798 124 V HN 0.309 nan 8.190 nan 0.000 0.471 125 N N 1.028 119.778 118.700 0.084 0.000 2.094 125 N HA -0.146 4.596 4.740 0.003 0.000 0.191 125 N C -0.646 174.854 175.510 -0.015 0.000 1.023 125 N CA 1.885 54.964 53.050 0.047 0.000 0.857 125 N CB -1.749 36.735 38.487 -0.005 0.000 1.013 125 N HN 0.362 nan 8.380 nan 0.000 0.426 126 P HA -0.092 nan 4.420 nan 0.000 0.216 126 P C 1.369 178.625 177.300 -0.072 0.000 1.150 126 P CA 1.499 64.548 63.100 -0.084 0.000 0.843 126 P CB -0.113 31.517 31.700 -0.117 0.000 0.787 127 T N -0.553 113.965 114.554 -0.060 0.000 2.684 127 T HA -0.144 4.208 4.350 0.003 0.000 0.267 127 T C 1.718 176.393 174.700 -0.042 0.000 1.036 127 T CA 1.288 63.352 62.100 -0.059 0.000 1.148 127 T CB -0.919 67.910 68.868 -0.064 0.000 0.863 127 T HN 0.085 nan 8.240 nan 0.000 0.436 128 I N 0.888 121.442 120.570 -0.027 0.000 2.315 128 I HA -0.162 4.010 4.170 0.003 0.000 0.248 128 I C 2.558 178.659 176.117 -0.027 0.000 1.117 128 I CA 1.258 62.541 61.300 -0.028 0.000 1.404 128 I CB -0.436 37.540 38.000 -0.040 0.000 1.071 128 I HN 0.283 nan 8.210 nan 0.000 0.419 129 Q N 0.428 120.212 119.800 -0.027 0.000 2.436 129 Q HA -0.117 4.225 4.340 0.003 0.000 0.209 129 Q C 0.954 176.946 176.000 -0.013 0.000 0.965 129 Q CA 0.922 56.714 55.803 -0.019 0.000 0.910 129 Q CB -0.176 28.548 28.738 -0.023 0.000 0.980 129 Q HN 0.520 nan 8.270 nan 0.000 0.491 130 N N -1.044 117.640 118.700 -0.028 0.000 2.214 130 N HA 0.138 4.880 4.740 0.003 0.000 0.214 130 N C 0.205 175.703 175.510 -0.020 0.000 1.132 130 N CA 0.419 53.452 53.050 -0.029 0.000 0.856 130 N CB 1.319 39.771 38.487 -0.058 0.000 1.020 130 N HN 0.262 nan 8.380 nan 0.000 0.509 131 G N 0.126 108.915 108.800 -0.018 0.000 2.148 131 G HA2 -0.259 3.703 3.960 0.003 0.000 0.254 131 G HA3 -0.259 3.703 3.960 0.003 0.000 0.254 131 G C -0.135 174.757 174.900 -0.014 0.000 0.981 131 G CA 0.064 45.156 45.100 -0.013 0.000 0.670 131 G HN 0.132 nan 8.290 nan 0.000 0.528 132 L N -0.198 121.012 121.223 -0.022 0.000 2.448 132 L HA 0.750 5.092 4.340 0.003 0.000 0.258 132 L C 0.907 177.765 176.870 -0.020 0.000 1.104 132 L CA -0.797 54.030 54.840 -0.022 0.000 0.800 132 L CB 1.008 43.047 42.059 -0.033 0.000 1.241 132 L HN 0.143 nan 8.230 nan 0.000 0.472 133 I N 1.829 122.387 120.570 -0.021 0.000 2.355 133 I HA 0.326 4.498 4.170 0.003 0.000 0.288 133 I C -2.304 173.785 176.117 -0.047 0.000 0.999 133 I CA -1.799 59.495 61.300 -0.009 0.000 1.163 133 I CB 1.638 39.639 38.000 0.000 0.000 1.316 133 I HN 0.324 nan 8.210 nan 0.000 0.454 134 P HA 0.179 nan 4.420 nan 0.000 0.276 134 P C -0.907 176.199 177.300 -0.324 0.000 1.230 134 P CA -0.227 62.710 63.100 -0.271 0.000 0.776 134 P CB 1.015 32.527 31.700 -0.313 0.000 0.888 135 V N 4.907 124.563 119.914 -0.429 0.000 2.376 135 V HA 0.385 4.507 4.120 0.003 0.000 0.287 135 V C -0.383 175.504 176.094 -0.344 0.000 1.015 135 V CA -0.352 61.800 62.300 -0.246 0.000 0.834 135 V CB 0.338 32.086 31.823 -0.125 0.000 1.001 135 V HN 0.363 nan 8.190 nan 0.000 0.428 136 F N 4.269 124.229 119.950 0.016 0.000 2.397 136 F HA 0.798 5.327 4.527 0.003 0.000 0.331 136 F C 0.297 176.078 175.800 -0.032 0.000 1.090 136 F CA -0.876 57.105 58.000 -0.032 0.000 1.065 136 F CB 1.847 40.806 39.000 -0.069 0.000 1.184 136 F HN 0.382 nan 8.300 nan 0.000 0.499 137 V N -1.350 118.653 119.914 0.148 0.000 2.925 137 V HA 0.541 4.663 4.120 0.003 0.000 0.311 137 V C -0.859 175.266 176.094 0.052 0.000 1.104 137 V CA -1.016 61.323 62.300 0.066 0.000 0.954 137 V CB 1.714 33.544 31.823 0.010 0.000 1.022 137 V HN 0.649 nan 8.190 nan 0.000 0.427 138 D N 1.257 121.673 120.400 0.027 0.000 2.362 138 D HA 0.416 5.058 4.640 0.003 0.000 0.238 138 D C 0.331 176.637 176.300 0.011 0.000 1.212 138 D CA 0.597 54.606 54.000 0.014 0.000 0.902 138 D CB 1.586 42.390 40.800 0.005 0.000 1.180 138 D HN 0.963 nan 8.370 nan 0.000 0.445 139 V N -0.677 119.245 119.914 0.013 0.000 3.406 139 V HA 0.554 4.676 4.120 0.003 0.000 0.305 139 V C -0.157 175.935 176.094 -0.004 0.000 1.136 139 V CA -0.724 61.586 62.300 0.017 0.000 1.011 139 V CB 1.657 33.509 31.823 0.047 0.000 1.221 139 V HN 0.598 nan 8.190 nan 0.000 0.454 140 D N -0.252 120.134 120.400 -0.023 0.000 2.481 140 D HA 0.493 5.135 4.640 0.003 0.000 0.244 140 D C -1.102 175.080 176.300 -0.198 0.000 1.057 140 D CA -0.525 53.432 54.000 -0.072 0.000 0.848 140 D CB 2.261 43.033 40.800 -0.046 0.000 1.388 140 D HN 0.601 nan 8.370 nan 0.000 0.475 141 I N 3.390 123.812 120.570 -0.248 0.000 2.437 141 I HA 0.281 4.453 4.170 0.003 0.000 0.298 141 I C -1.753 174.187 176.117 -0.295 0.000 0.984 141 I CA -1.848 59.170 61.300 -0.470 0.000 1.214 141 I CB 2.287 40.075 38.000 -0.353 0.000 1.365 141 I HN 0.255 nan 8.210 nan 0.000 0.469 142 P HA 0.115 nan 4.420 nan 0.000 0.285 142 P C 0.790 177.772 177.300 -0.530 0.000 1.758 142 P CA -0.080 62.622 63.100 -0.663 0.000 1.278 142 P CB 0.222 31.788 31.700 -0.225 0.000 1.620 143 T N -4.066 110.310 114.554 -0.296 0.000 2.985 143 T HA -0.132 4.220 4.350 0.003 0.000 0.266 143 T C 0.849 175.627 174.700 0.130 0.000 1.076 143 T CA 0.569 62.682 62.100 0.020 0.000 1.135 143 T CB -1.149 67.751 68.868 0.052 0.000 0.890 143 T HN 0.061 nan 8.240 nan 0.000 0.480 144 Y N 0.633 120.982 120.300 0.081 0.000 4.272 144 Y HA -0.195 4.357 4.550 0.003 0.000 0.232 144 Y C 0.247 176.191 175.900 0.074 0.000 1.149 144 Y CA 0.224 58.365 58.100 0.069 0.000 1.961 144 Y CB -2.855 35.644 38.460 0.066 0.000 1.611 144 Y HN 0.389 nan 8.280 nan 0.000 0.682 145 N N -1.406 117.377 118.700 0.139 0.000 2.381 145 N HA 0.586 5.328 4.740 0.003 0.000 0.294 145 N C -0.793 174.762 175.510 0.075 0.000 1.216 145 N CA -0.651 52.479 53.050 0.132 0.000 0.803 145 N CB 1.669 40.264 38.487 0.180 0.000 1.372 145 N HN 0.054 nan 8.380 nan 0.000 0.500 146 V N 1.162 121.100 119.914 0.041 0.000 2.790 146 V HA -0.133 3.989 4.120 0.003 0.000 0.304 146 V C 0.353 176.456 176.094 0.015 0.000 1.142 146 V CA 0.558 62.855 62.300 -0.006 0.000 1.282 146 V CB -0.076 31.691 31.823 -0.095 0.000 0.877 146 V HN 0.743 nan 8.190 nan 0.000 0.504 147 N N 5.188 123.891 118.700 0.006 0.000 2.543 147 N HA 0.189 4.931 4.740 0.003 0.000 0.289 147 N C 1.366 176.879 175.510 0.004 0.000 1.223 147 N CA 0.288 53.343 53.050 0.008 0.000 1.080 147 N CB 0.223 38.712 38.487 0.003 0.000 1.450 147 N HN 0.935 nan 8.380 nan 0.000 0.501 148 A N 2.049 124.879 122.820 0.017 0.000 1.985 148 A HA -0.294 4.028 4.320 0.003 0.000 0.223 148 A C 2.213 179.803 177.584 0.009 0.000 1.189 148 A CA 2.270 54.314 52.037 0.012 0.000 0.658 148 A CB -0.866 18.163 19.000 0.048 0.000 0.820 148 A HN 0.766 nan 8.150 nan 0.000 0.464 149 S N -0.635 115.075 115.700 0.017 0.000 2.537 149 S HA 0.032 4.504 4.470 0.003 0.000 0.240 149 S C 1.405 176.008 174.600 0.006 0.000 0.981 149 S CA 1.315 59.525 58.200 0.016 0.000 0.948 149 S CB -0.520 62.691 63.200 0.019 0.000 0.759 149 S HN 0.508 nan 8.310 nan 0.000 0.531 150 L N 0.098 121.319 121.223 -0.003 0.000 2.554 150 L HA 0.198 4.540 4.340 0.003 0.000 0.225 150 L C 1.942 178.796 176.870 -0.027 0.000 1.104 150 L CA -0.123 54.711 54.840 -0.010 0.000 0.866 150 L CB -0.338 41.718 42.059 -0.006 0.000 1.047 150 L HN 0.221 nan 8.230 nan 0.000 0.468 151 I N 0.765 121.312 120.570 -0.037 0.000 2.099 151 I HA -0.307 3.865 4.170 0.003 0.000 0.239 151 I C 2.564 178.632 176.117 -0.083 0.000 1.066 151 I CA 1.666 62.926 61.300 -0.066 0.000 1.324 151 I CB -1.003 36.957 38.000 -0.067 0.000 1.037 151 I HN 0.316 nan 8.210 nan 0.000 0.401 152 E N 1.489 121.656 120.200 -0.054 0.000 2.113 152 E HA -0.277 4.075 4.350 0.003 0.000 0.210 152 E C 2.050 178.596 176.600 -0.089 0.000 1.040 152 E CA 2.576 58.942 56.400 -0.056 0.000 0.847 152 E CB -0.385 29.328 29.700 0.022 0.000 0.755 152 E HN 0.447 nan 8.360 nan 0.000 0.459 153 A N -0.200 122.591 122.820 -0.049 0.000 2.121 153 A HA 0.151 4.473 4.320 0.003 0.000 0.218 153 A C 2.199 179.745 177.584 -0.064 0.000 1.154 153 A CA 1.531 53.542 52.037 -0.043 0.000 0.679 153 A CB -0.548 18.441 19.000 -0.017 0.000 0.795 153 A HN 0.409 nan 8.150 nan 0.000 0.458 154 A N -0.653 122.116 122.820 -0.084 0.000 2.218 154 A HA 0.422 4.744 4.320 0.003 0.000 0.209 154 A C 0.800 178.304 177.584 -0.134 0.000 1.168 154 A CA 0.155 52.141 52.037 -0.085 0.000 0.804 154 A CB -0.257 18.699 19.000 -0.073 0.000 0.834 154 A HN 0.217 nan 8.150 nan 0.000 0.482 155 V N 1.539 121.323 119.914 -0.215 0.000 2.686 155 V HA 0.454 4.576 4.120 0.003 0.000 0.295 155 V C 0.658 176.617 176.094 -0.224 0.000 1.055 155 V CA 0.504 62.611 62.300 -0.323 0.000 1.050 155 V CB 0.915 32.301 31.823 -0.729 0.000 0.984 155 V HN 0.637 nan 8.190 nan 0.000 0.482 156 S N 1.595 117.198 115.700 -0.162 0.000 2.819 156 S HA 0.340 4.812 4.470 0.003 0.000 0.299 156 S C 0.556 175.137 174.600 -0.031 0.000 1.192 156 S CA -0.131 58.026 58.200 -0.073 0.000 0.847 156 S CB 1.575 64.746 63.200 -0.048 0.000 1.224 156 S HN 0.710 nan 8.310 nan 0.000 0.537 157 D N 0.306 120.706 120.400 0.001 0.000 2.309 157 D HA -0.095 4.547 4.640 0.003 0.000 0.212 157 D C 0.965 177.274 176.300 0.014 0.000 0.968 157 D CA 0.873 54.886 54.000 0.020 0.000 0.882 157 D CB -0.215 40.597 40.800 0.021 0.000 0.918 157 D HN 0.593 nan 8.370 nan 0.000 0.503 158 K N -0.089 120.310 120.400 -0.002 0.000 2.374 158 K HA 0.093 4.415 4.320 0.003 0.000 0.196 158 K C 0.166 176.763 176.600 -0.005 0.000 1.023 158 K CA -0.008 56.279 56.287 0.000 0.000 1.103 158 K CB 0.650 33.147 32.500 -0.005 0.000 0.848 158 K HN -0.006 nan 8.250 nan 0.000 0.528 159 T N 1.885 116.425 114.554 -0.023 0.000 2.834 159 T HA 0.121 4.473 4.350 0.003 0.000 0.298 159 T C 0.840 175.544 174.700 0.006 0.000 0.966 159 T CA 0.078 62.157 62.100 -0.035 0.000 1.141 159 T CB 0.949 69.759 68.868 -0.098 0.000 0.905 159 T HN -0.053 nan 8.240 nan 0.000 0.535 160 K N 0.748 121.169 120.400 0.034 0.000 2.491 160 K HA 0.511 4.833 4.320 0.003 0.000 0.211 160 K C 0.281 176.979 176.600 0.162 0.000 1.210 160 K CA -0.006 56.342 56.287 0.101 0.000 1.003 160 K CB 1.314 33.899 32.500 0.142 0.000 1.009 160 K HN 0.690 nan 8.250 nan 0.000 0.577 161 A N 0.637 123.515 122.820 0.096 0.000 2.586 161 A HA 0.720 5.042 4.320 0.003 0.000 0.290 161 A C -1.638 175.954 177.584 0.013 0.000 1.086 161 A CA -0.673 51.435 52.037 0.118 0.000 0.665 161 A CB 1.019 20.121 19.000 0.171 0.000 1.279 161 A HN 0.034 nan 8.150 nan 0.000 0.423 162 I N 0.766 121.340 120.570 0.006 0.000 2.499 162 I HA 0.528 4.700 4.170 0.003 0.000 0.288 162 I C -0.659 175.404 176.117 -0.089 0.000 1.048 162 I CA -0.126 61.129 61.300 -0.076 0.000 1.062 162 I CB 2.010 39.950 38.000 -0.101 0.000 1.238 162 I HN 0.733 nan 8.210 nan 0.000 0.426 163 M N 8.162 127.682 119.600 -0.133 0.000 2.106 163 M HA 0.629 5.111 4.480 0.003 0.000 0.288 163 M C -1.904 174.287 176.300 -0.181 0.000 0.941 163 M CA -0.149 55.071 55.300 -0.133 0.000 0.934 163 M CB 1.328 33.864 32.600 -0.106 0.000 1.551 163 M HN 0.486 nan 8.290 nan 0.000 0.437 164 I N 2.814 123.239 120.570 -0.241 0.000 2.894 164 I HA 0.749 4.921 4.170 0.003 0.000 0.302 164 I C -0.626 175.360 176.117 -0.217 0.000 1.188 164 I CA -1.032 60.090 61.300 -0.296 0.000 1.014 164 I CB 2.448 40.095 38.000 -0.587 0.000 1.242 164 I HN 0.729 nan 8.210 nan 0.000 0.430 165 A N 2.102 124.849 122.820 -0.122 0.000 2.312 165 A HA 0.578 4.900 4.320 0.003 0.000 0.328 165 A C -0.968 176.635 177.584 0.031 0.000 1.158 165 A CA -0.425 51.596 52.037 -0.027 0.000 0.821 165 A CB 0.183 19.180 19.000 -0.005 0.000 1.170 165 A HN 0.781 nan 8.150 nan 0.000 0.490 166 H N 1.464 120.648 119.070 0.189 0.000 3.118 166 H HA 0.206 4.764 4.556 0.003 0.000 0.266 166 H C 0.119 175.477 175.328 0.049 0.000 1.465 166 H CA 0.401 56.527 56.048 0.131 0.000 1.460 166 H CB -0.283 29.456 29.762 -0.038 0.000 1.661 166 H HN 0.606 nan 8.280 nan 0.000 0.516 167 T N 4.560 119.200 114.554 0.144 0.000 2.800 167 T HA -0.077 4.275 4.350 0.003 0.000 0.283 167 T C 1.161 175.903 174.700 0.070 0.000 0.999 167 T CA 0.046 62.211 62.100 0.109 0.000 1.176 167 T CB 0.014 68.972 68.868 0.151 0.000 0.973 167 T HN 0.703 nan 8.240 nan 0.000 0.519 168 L N 2.118 123.334 121.223 -0.012 0.000 4.137 168 L HA -0.331 4.011 4.340 0.003 0.000 0.421 168 L C 1.637 178.575 176.870 0.114 0.000 1.162 168 L CA 0.717 55.554 54.840 -0.005 0.000 0.978 168 L CB -2.161 39.894 42.059 -0.007 0.000 1.957 168 L HN 1.155 nan 8.230 nan 0.000 0.978 169 G N -1.596 107.221 108.800 0.028 0.000 2.284 169 G HA2 -0.325 3.637 3.960 0.003 0.000 0.230 169 G HA3 -0.325 3.637 3.960 0.003 0.000 0.230 169 G C 0.173 174.853 174.900 -0.366 0.000 1.021 169 G CA 0.307 45.360 45.100 -0.078 0.000 0.619 169 G HN 0.462 nan 8.290 nan 0.000 0.510 170 N N 0.703 119.158 118.700 -0.408 0.000 2.518 170 N HA 0.503 5.245 4.740 0.003 0.000 0.266 170 N C 0.115 175.552 175.510 -0.123 0.000 1.196 170 N CA -0.123 52.658 53.050 -0.448 0.000 0.947 170 N CB 0.410 38.772 38.487 -0.208 0.000 1.098 170 N HN 0.297 nan 8.380 nan 0.000 0.450 171 L N 4.019 125.171 121.223 -0.118 0.000 2.312 171 L HA 0.390 4.732 4.340 0.003 0.000 0.281 171 L C 0.214 177.114 176.870 0.050 0.000 1.070 171 L CA -0.745 54.097 54.840 0.003 0.000 0.805 171 L CB 0.192 42.166 42.059 -0.142 0.000 1.174 171 L HN 0.451 nan 8.230 nan 0.000 0.434 172 F N -0.777 119.252 119.950 0.131 0.000 2.435 172 F HA 0.234 4.763 4.527 0.004 0.000 0.316 172 F C 0.777 176.538 175.800 -0.063 0.000 1.220 172 F CA -1.105 56.879 58.000 -0.026 0.000 1.241 172 F CB 0.095 38.999 39.000 -0.160 0.000 1.234 172 F HN 0.489 nan 8.300 nan 0.000 0.569 173 D N 1.755 122.327 120.400 0.287 0.000 2.541 173 D HA 0.046 4.688 4.640 0.003 0.000 0.231 173 D C 1.148 177.459 176.300 0.017 0.000 1.163 173 D CA 0.337 54.430 54.000 0.155 0.000 1.077 173 D CB -0.259 40.638 40.800 0.160 0.000 1.110 173 D HN 0.697 nan 8.370 nan 0.000 0.499 174 L N 2.206 123.072 121.223 -0.596 0.000 2.043 174 L HA -0.251 4.091 4.340 0.003 0.000 0.212 174 L C 2.455 179.193 176.870 -0.219 0.000 1.075 174 L CA 1.423 55.885 54.840 -0.631 0.000 0.752 174 L CB -0.296 40.796 42.059 -1.612 0.000 0.891 174 L HN 0.383 nan 8.230 nan 0.000 0.432 175 A N -0.083 122.680 122.820 -0.096 0.000 1.873 175 A HA -0.308 4.014 4.320 0.003 0.000 0.218 175 A C 2.189 179.825 177.584 0.086 0.000 1.193 175 A CA 2.244 54.346 52.037 0.108 0.000 0.629 175 A CB -0.578 18.552 19.000 0.217 0.000 0.826 175 A HN 0.426 nan 8.150 nan 0.000 0.447 176 E N -0.263 119.988 120.200 0.085 0.000 2.072 176 E HA -0.084 4.268 4.350 0.003 0.000 0.191 176 E C 1.854 178.491 176.600 0.062 0.000 0.985 176 E CA 1.428 57.873 56.400 0.074 0.000 0.801 176 E CB -0.458 29.284 29.700 0.070 0.000 0.750 176 E HN 0.240 nan 8.360 nan 0.000 0.452 177 V N 1.276 121.229 119.914 0.065 0.000 2.255 177 V HA -0.268 3.854 4.120 0.003 0.000 0.247 177 V C 2.584 178.715 176.094 0.061 0.000 1.051 177 V CA 2.087 64.412 62.300 0.042 0.000 1.018 177 V CB -0.570 31.292 31.823 0.066 0.000 0.641 177 V HN 0.227 nan 8.190 nan 0.000 0.445 178 R N -0.226 120.326 120.500 0.087 0.000 2.083 178 R HA -0.133 4.209 4.340 0.003 0.000 0.237 178 R C 2.384 178.733 176.300 0.081 0.000 1.137 178 R CA 1.505 57.664 56.100 0.097 0.000 0.951 178 R CB -0.907 29.468 30.300 0.125 0.000 0.851 178 R HN 0.444 nan 8.270 nan 0.000 0.434 179 R N 0.515 121.062 120.500 0.078 0.000 2.113 179 R HA -0.143 4.199 4.340 0.003 0.000 0.244 179 R C 2.095 178.445 176.300 0.082 0.000 1.142 179 R CA 2.068 58.211 56.100 0.071 0.000 0.953 179 R CB -0.256 30.085 30.300 0.069 0.000 0.860 179 R HN 0.073 nan 8.270 nan 0.000 0.438 180 V N 0.563 120.533 119.914 0.094 0.000 2.427 180 V HA -0.167 3.955 4.120 0.003 0.000 0.248 180 V C 2.483 178.679 176.094 0.170 0.000 1.051 180 V CA 1.684 64.072 62.300 0.146 0.000 1.048 180 V CB -0.715 31.159 31.823 0.084 0.000 0.666 180 V HN 0.470 nan 8.190 nan 0.000 0.456 181 A N 0.308 123.186 122.820 0.096 0.000 1.855 181 A HA -0.212 4.110 4.320 0.003 0.000 0.215 181 A C 2.019 179.643 177.584 0.065 0.000 1.191 181 A CA 1.840 53.924 52.037 0.078 0.000 0.613 181 A CB -0.628 18.408 19.000 0.060 0.000 0.829 181 A HN 0.523 nan 8.150 nan 0.000 0.442 182 D N -0.325 120.105 120.400 0.049 0.000 2.178 182 D HA -0.158 4.484 4.640 0.003 0.000 0.201 182 D C 1.830 178.123 176.300 -0.012 0.000 0.980 182 D CA 1.492 55.499 54.000 0.012 0.000 0.842 182 D CB -0.220 40.591 40.800 0.018 0.000 0.948 182 D HN 0.618 nan 8.370 nan 0.000 0.472 183 K N 0.188 120.590 120.400 0.004 0.000 1.985 183 K HA -0.162 4.160 4.320 0.003 0.000 0.210 183 K C 1.535 178.012 176.600 -0.204 0.000 1.047 183 K CA 1.105 57.326 56.287 -0.109 0.000 0.932 183 K CB -0.161 32.271 32.500 -0.113 0.000 0.716 183 K HN 0.112 nan 8.250 nan 0.000 0.439 184 Y N 1.378 121.657 120.300 -0.034 0.000 2.471 184 Y HA 0.138 4.690 4.550 0.003 0.000 0.286 184 Y C 0.016 175.876 175.900 -0.068 0.000 1.188 184 Y CA 0.015 58.090 58.100 -0.042 0.000 1.286 184 Y CB -0.048 38.392 38.460 -0.033 0.000 1.072 184 Y HN 0.218 nan 8.280 nan 0.000 0.517 185 N N 0.557 119.263 118.700 0.011 0.000 2.735 185 N HA -0.207 4.535 4.740 0.003 0.000 0.248 185 N C -0.858 174.571 175.510 -0.136 0.000 1.083 185 N CA 0.628 53.626 53.050 -0.087 0.000 0.703 185 N CB -1.491 36.928 38.487 -0.112 0.000 1.005 185 N HN 0.364 nan 8.380 nan 0.000 0.550 186 L N -0.410 120.784 121.223 -0.048 0.000 2.375 186 L HA 0.329 4.671 4.340 0.003 0.000 0.271 186 L C 1.020 177.862 176.870 -0.047 0.000 1.107 186 L CA -0.693 54.125 54.840 -0.036 0.000 0.806 186 L CB 0.393 42.471 42.059 0.032 0.000 1.146 186 L HN 0.047 nan 8.230 nan 0.000 0.447 187 W N 2.925 124.233 121.300 0.012 0.000 2.170 187 W HA 0.359 5.021 4.660 0.003 0.000 0.336 187 W C -0.235 176.281 176.519 -0.004 0.000 1.283 187 W CA -0.179 57.171 57.345 0.008 0.000 1.224 187 W CB 0.684 30.142 29.460 -0.005 0.000 1.132 187 W HN 0.192 nan 8.180 nan 0.000 0.571 188 L N 5.360 126.765 121.223 0.304 0.000 2.372 188 L HA 0.561 4.903 4.340 0.003 0.000 0.274 188 L C -1.109 175.842 176.870 0.134 0.000 0.988 188 L CA -0.613 54.325 54.840 0.164 0.000 0.833 188 L CB 0.735 42.882 42.059 0.145 0.000 1.236 188 L HN 0.301 nan 8.230 nan 0.000 0.410 189 I N 4.387 124.989 120.570 0.052 0.000 2.362 189 I HA 0.336 4.508 4.170 0.003 0.000 0.289 189 I C -0.221 175.902 176.117 0.010 0.000 0.994 189 I CA -0.442 60.862 61.300 0.007 0.000 1.158 189 I CB 1.604 39.569 38.000 -0.058 0.000 1.315 189 I HN 0.581 nan 8.210 nan 0.000 0.451 190 E N 5.036 125.275 120.200 0.064 0.000 2.046 190 E HA 0.074 4.426 4.350 0.003 0.000 0.279 190 E C -0.836 175.811 176.600 0.080 0.000 0.989 190 E CA -0.489 56.001 56.400 0.151 0.000 0.798 190 E CB 0.887 30.778 29.700 0.319 0.000 1.086 190 E HN 0.367 nan 8.360 nan 0.000 0.399 191 D N 3.159 123.583 120.400 0.040 0.000 2.352 191 D HA 0.026 4.668 4.640 0.003 0.000 0.245 191 D C -0.377 175.984 176.300 0.103 0.000 1.224 191 D CA -0.417 53.587 54.000 0.005 0.000 0.879 191 D CB 0.353 41.130 40.800 -0.039 0.000 1.057 191 D HN 0.361 nan 8.370 nan 0.000 0.491 192 C N 3.773 123.146 119.300 0.122 0.000 2.563 192 C HA 0.150 4.612 4.460 0.003 0.000 0.307 192 C C 2.274 177.326 174.990 0.104 0.000 1.371 192 C CA -0.638 58.492 59.018 0.186 0.000 1.772 192 C CB -1.541 26.370 27.740 0.284 0.000 2.283 192 C HN 0.738 nan 8.230 nan 0.000 0.570 193 C N 1.188 120.484 119.300 -0.006 0.000 2.409 193 C HA -0.105 4.357 4.460 0.003 0.000 0.284 193 C C 1.573 176.534 174.990 -0.049 0.000 1.354 193 C CA 1.394 60.367 59.018 -0.075 0.000 1.787 193 C CB -0.835 26.776 27.740 -0.214 0.000 1.900 193 C HN 0.644 nan 8.230 nan 0.000 0.520 194 D N -0.673 119.681 120.400 -0.077 0.000 2.535 194 D HA 0.258 4.900 4.640 0.003 0.000 0.229 194 D C 0.777 177.229 176.300 0.255 0.000 1.238 194 D CA 0.284 54.223 54.000 -0.102 0.000 0.824 194 D CB 0.329 40.719 40.800 -0.684 0.000 1.045 194 D HN 0.425 nan 8.370 nan 0.000 0.500 195 A N 0.850 123.789 122.820 0.200 0.000 2.674 195 A HA 0.242 4.565 4.320 0.003 0.000 0.286 195 A C 0.034 177.581 177.584 -0.061 0.000 0.980 195 A CA -0.444 51.649 52.037 0.094 0.000 1.028 195 A CB 0.082 19.097 19.000 0.025 0.000 1.199 195 A HN 0.101 nan 8.150 nan 0.000 0.499 196 L N 0.948 122.051 121.223 -0.200 0.000 2.433 196 L HA 0.534 4.876 4.340 0.003 0.000 0.275 196 L C 1.159 177.847 176.870 -0.304 0.000 1.128 196 L CA 1.936 56.654 54.840 -0.204 0.000 0.875 196 L CB 0.192 42.186 42.059 -0.109 0.000 1.171 196 L HN 0.911 nan 8.230 nan 0.000 0.463 197 G N 2.306 111.102 108.800 -0.006 0.000 2.213 197 G HA2 -0.236 3.727 3.960 0.003 0.000 0.226 197 G HA3 -0.236 3.727 3.960 0.003 0.000 0.226 197 G C 0.490 175.363 174.900 -0.045 0.000 0.992 197 G CA 0.095 45.238 45.100 0.072 0.000 0.632 197 G HN 0.749 nan 8.290 nan 0.000 0.511 198 S N 1.416 117.047 115.700 -0.115 0.000 2.562 198 S HA 0.566 5.038 4.470 0.003 0.000 0.281 198 S C 0.605 175.125 174.600 -0.134 0.000 1.333 198 S CA 0.769 58.867 58.200 -0.170 0.000 1.052 198 S CB 1.235 64.284 63.200 -0.253 0.000 0.884 198 S HN 1.268 nan 8.310 nan 0.000 0.506 199 T N 0.746 115.231 114.554 -0.116 0.000 2.908 199 T HA 0.641 4.993 4.350 0.003 0.000 0.290 199 T C -1.304 173.393 174.700 -0.005 0.000 1.034 199 T CA -0.716 61.367 62.100 -0.028 0.000 1.010 199 T CB 1.287 70.138 68.868 -0.028 0.000 1.068 199 T HN 0.518 nan 8.240 nan 0.000 0.481 200 Y N 1.342 121.623 120.300 -0.033 0.000 2.331 200 Y HA 0.443 4.995 4.550 0.004 0.000 0.326 200 Y C 0.025 175.992 175.900 0.112 0.000 1.020 200 Y CA -0.596 57.453 58.100 -0.085 0.000 1.136 200 Y CB 1.351 39.573 38.460 -0.396 0.000 1.157 200 Y HN 1.050 nan 8.280 nan 0.000 0.444 201 D N 4.332 124.616 120.400 -0.194 0.000 2.907 201 D HA -0.171 4.471 4.640 0.003 0.000 0.226 201 D C 1.129 177.458 176.300 0.048 0.000 1.141 201 D CA 2.366 56.333 54.000 -0.055 0.000 0.779 201 D CB -1.117 39.773 40.800 0.150 0.000 1.095 201 D HN 1.473 nan 8.370 nan 0.000 0.430 202 G N -0.431 108.381 108.800 0.020 0.000 2.267 202 G HA2 -0.397 3.565 3.960 0.003 0.000 0.257 202 G HA3 -0.397 3.565 3.960 0.003 0.000 0.257 202 G C 0.373 175.285 174.900 0.020 0.000 0.998 202 G CA 0.681 45.784 45.100 0.006 0.000 0.620 202 G HN 0.702 nan 8.290 nan 0.000 0.529 203 K N 0.578 121.042 120.400 0.106 0.000 2.227 203 K HA 0.609 4.931 4.320 0.003 0.000 0.280 203 K C 0.813 177.501 176.600 0.146 0.000 1.041 203 K CA -0.963 55.331 56.287 0.012 0.000 0.905 203 K CB 0.485 32.818 32.500 -0.279 0.000 1.068 203 K HN 0.121 nan 8.250 nan 0.000 0.470 204 M N 3.969 123.572 119.600 0.005 0.000 2.255 204 M HA -0.031 4.451 4.480 0.003 0.000 0.356 204 M C -0.549 175.867 176.300 0.192 0.000 1.338 204 M CA 0.611 55.926 55.300 0.024 0.000 0.962 204 M CB 0.296 32.843 32.600 -0.089 0.000 1.877 204 M HN 0.663 nan 8.290 nan 0.000 0.463 205 A N 4.388 127.270 122.820 0.105 0.000 2.488 205 A HA 0.487 4.809 4.320 0.003 0.000 0.249 205 A C 1.235 178.940 177.584 0.203 0.000 1.083 205 A CA 0.310 52.364 52.037 0.029 0.000 0.768 205 A CB -0.854 17.940 19.000 -0.343 0.000 1.017 205 A HN 1.900 nan 8.150 nan 0.000 0.496 206 G N 1.135 110.150 108.800 0.358 0.000 2.184 206 G HA2 -0.179 3.783 3.960 0.003 0.000 0.206 206 G HA3 -0.179 3.783 3.960 0.003 0.000 0.206 206 G C 0.708 175.925 174.900 0.529 0.000 0.995 206 G CA 0.979 46.394 45.100 0.526 0.000 0.651 206 G HN 2.047 nan 8.290 nan 0.000 0.511 207 T N -2.400 112.394 114.554 0.399 0.000 3.129 207 T HA 0.563 4.915 4.350 0.003 0.000 0.267 207 T C 1.391 176.136 174.700 0.075 0.000 1.018 207 T CA 0.503 62.717 62.100 0.190 0.000 0.903 207 T CB -0.242 68.625 68.868 -0.001 0.000 1.067 207 T HN 0.109 nan 8.240 nan 0.000 0.549 208 F N 1.850 121.862 119.950 0.103 0.000 2.582 208 F HA 0.520 5.049 4.527 0.003 0.000 0.290 208 F C 1.819 177.682 175.800 0.106 0.000 1.115 208 F CA -0.470 57.578 58.000 0.079 0.000 1.445 208 F CB -0.264 38.758 39.000 0.038 0.000 1.126 208 F HN 0.387 nan 8.300 nan 0.000 0.574 209 G N -0.653 108.347 108.800 0.334 0.000 2.642 209 G HA2 0.162 4.124 3.960 0.003 0.000 0.291 209 G HA3 0.162 4.124 3.960 0.003 0.000 0.291 209 G C 0.274 175.303 174.900 0.216 0.000 1.345 209 G CA -0.283 44.966 45.100 0.248 0.000 1.043 209 G HN 0.000 nan 8.290 nan 0.000 0.528 210 D N -0.999 119.537 120.400 0.225 0.000 2.103 210 D HA -0.020 4.622 4.640 0.003 0.000 0.199 210 D C 0.692 177.083 176.300 0.153 0.000 0.978 210 D CA 1.107 55.252 54.000 0.243 0.000 0.829 210 D CB 0.339 41.389 40.800 0.418 0.000 0.981 210 D HN 0.028 nan 8.370 nan 0.000 0.464 211 I N 0.268 120.883 120.570 0.075 0.000 2.689 211 I HA 0.441 4.613 4.170 0.003 0.000 0.299 211 I C 0.458 176.490 176.117 -0.142 0.000 1.059 211 I CA -0.717 60.557 61.300 -0.043 0.000 1.055 211 I CB 1.870 39.802 38.000 -0.114 0.000 1.243 211 I HN -0.192 nan 8.210 nan 0.000 0.425 212 G N 2.243 110.772 108.800 -0.450 0.000 2.519 212 G HA2 0.757 4.719 3.960 0.003 0.000 0.307 212 G HA3 0.757 4.719 3.960 0.003 0.000 0.307 212 G C -0.932 173.229 174.900 -1.232 0.000 1.266 212 G CA -0.438 44.145 45.100 -0.862 0.000 0.970 212 G HN 0.705 nan 8.290 nan 0.000 0.481 213 T N -2.218 111.911 114.554 -0.709 0.000 2.909 213 T HA 0.760 5.112 4.350 0.003 0.000 0.299 213 T C -1.185 173.454 174.700 -0.102 0.000 1.073 213 T CA -0.934 60.928 62.100 -0.396 0.000 0.999 213 T CB 1.913 70.635 68.868 -0.244 0.000 1.098 213 T HN 1.261 nan 8.240 nan 0.000 0.477 214 V N 0.599 120.488 119.914 -0.041 0.000 3.147 214 V HA 0.865 4.987 4.120 0.003 0.000 0.306 214 V C -0.939 174.945 176.094 -0.349 0.000 1.209 214 V CA -0.404 61.875 62.300 -0.035 0.000 1.023 214 V CB 2.377 34.317 31.823 0.195 0.000 1.059 214 V HN 1.339 nan 8.190 nan 0.000 0.435 215 S N 3.289 118.785 115.700 -0.340 0.000 2.568 215 S HA 0.717 5.189 4.470 0.003 0.000 0.302 215 S C -0.690 173.698 174.600 -0.353 0.000 1.082 215 S CA -0.458 57.496 58.200 -0.411 0.000 1.009 215 S CB 1.398 64.483 63.200 -0.191 0.000 1.069 215 S HN 0.596 nan 8.310 nan 0.000 0.500 216 F N 2.402 122.424 119.950 0.119 0.000 2.850 216 F HA 0.300 4.829 4.527 0.003 0.000 0.329 216 F C -0.120 175.742 175.800 0.104 0.000 1.182 216 F CA -0.896 57.170 58.000 0.109 0.000 1.270 216 F CB 0.270 39.299 39.000 0.048 0.000 0.979 216 F HN 0.563 nan 8.300 nan 0.000 0.506 217 Y N 3.192 123.564 120.300 0.120 0.000 2.457 217 Y HA 0.167 4.719 4.550 0.003 0.000 0.341 217 Y C -1.623 174.332 175.900 0.093 0.000 1.240 217 Y CA -2.333 55.811 58.100 0.073 0.000 1.437 217 Y CB 0.828 39.298 38.460 0.018 0.000 1.328 217 Y HN -0.080 nan 8.280 nan 0.000 0.588 218 P HA -0.229 nan 4.420 nan 0.000 0.218 218 P C 0.639 177.827 177.300 -0.185 0.000 1.146 218 P CA 2.696 65.595 63.100 -0.335 0.000 0.820 218 P CB 0.049 31.480 31.700 -0.447 0.000 0.778 219 A N -2.233 120.547 122.820 -0.066 0.000 2.119 219 A HA -0.028 4.294 4.320 0.003 0.000 0.216 219 A C 1.191 178.797 177.584 0.037 0.000 1.152 219 A CA 1.007 53.067 52.037 0.039 0.000 0.708 219 A CB -0.554 18.654 19.000 0.347 0.000 0.805 219 A HN 0.119 nan 8.150 nan 0.000 0.460 220 K N -0.899 119.623 120.400 0.203 0.000 2.155 220 K HA 0.331 4.653 4.320 0.003 0.000 0.237 220 K C 1.129 177.791 176.600 0.103 0.000 1.040 220 K CA -0.368 56.094 56.287 0.292 0.000 0.912 220 K CB 0.055 32.780 32.500 0.374 0.000 1.137 220 K HN 0.282 nan 8.250 nan 0.000 0.498 221 H N 0.039 119.256 119.070 0.244 0.000 2.289 221 H HA -0.143 4.415 4.556 0.003 0.000 0.294 221 H C 0.779 176.221 175.328 0.191 0.000 1.095 221 H CA 2.058 58.218 56.048 0.186 0.000 1.256 221 H CB -0.256 29.649 29.762 0.238 0.000 1.359 221 H HN 0.450 nan 8.280 nan 0.000 0.487 222 I N -2.519 118.282 120.570 0.386 0.000 2.934 222 I HA 0.522 4.694 4.170 0.003 0.000 0.306 222 I C -0.310 175.961 176.117 0.257 0.000 1.110 222 I CA -0.831 60.649 61.300 0.300 0.000 1.019 222 I CB 2.981 41.124 38.000 0.238 0.000 1.227 222 I HN -0.168 nan 8.210 nan 0.000 0.434 223 T N 3.196 117.831 114.554 0.134 0.000 2.906 223 T HA 0.611 4.963 4.350 0.003 0.000 0.295 223 T C -0.274 174.422 174.700 -0.006 0.000 1.075 223 T CA -0.721 61.441 62.100 0.103 0.000 1.005 223 T CB 1.837 70.728 68.868 0.039 0.000 1.136 223 T HN 0.772 nan 8.240 nan 0.000 0.498 224 M N 2.485 122.098 119.600 0.022 0.000 2.603 224 M HA 0.280 4.762 4.480 0.003 0.000 0.380 224 M C 1.496 177.783 176.300 -0.023 0.000 1.158 224 M CA -0.025 55.245 55.300 -0.051 0.000 0.921 224 M CB 0.513 33.068 32.600 -0.076 0.000 1.417 224 M HN 1.008 nan 8.290 nan 0.000 0.523 225 G N 1.681 110.467 108.800 -0.024 0.000 5.266 225 G HA2 -0.227 3.735 3.960 0.003 0.000 0.262 225 G HA3 -0.227 3.735 3.960 0.003 0.000 0.262 225 G C 0.125 175.036 174.900 0.018 0.000 1.359 225 G CA 0.357 45.435 45.100 -0.037 0.000 0.955 225 G HN 0.471 nan 8.290 nan 0.000 0.754 226 E N 1.248 121.489 120.200 0.069 0.000 2.275 226 E HA 0.600 4.952 4.350 0.003 0.000 0.270 226 E C 0.115 176.784 176.600 0.115 0.000 0.882 226 E CA 0.253 56.731 56.400 0.130 0.000 0.758 226 E CB 1.548 31.311 29.700 0.105 0.000 1.195 226 E HN 1.617 nan 8.360 nan 0.000 0.419 227 G N 0.441 109.327 108.800 0.143 0.000 2.328 227 G HA2 0.522 4.484 3.960 0.003 0.000 0.299 227 G HA3 0.522 4.484 3.960 0.003 0.000 0.299 227 G C -0.871 174.062 174.900 0.055 0.000 1.435 227 G CA -0.060 45.138 45.100 0.163 0.000 0.865 227 G HN 0.688 nan 8.290 nan 0.000 0.601 228 G N -1.530 107.242 108.800 -0.047 0.000 2.554 228 G HA2 1.040 5.002 3.960 0.003 0.000 0.306 228 G HA3 1.040 5.002 3.960 0.003 0.000 0.306 228 G C -1.082 173.726 174.900 -0.154 0.000 1.320 228 G CA 0.539 45.331 45.100 -0.513 0.000 0.800 228 G HN 2.278 nan 8.290 nan 0.000 0.481 229 A N -1.267 121.475 122.820 -0.131 0.000 2.589 229 A HA 0.751 5.073 4.320 0.003 0.000 0.296 229 A C -1.463 176.179 177.584 0.097 0.000 1.062 229 A CA -0.441 51.693 52.037 0.161 0.000 0.686 229 A CB 1.712 21.010 19.000 0.496 0.000 1.282 229 A HN 1.526 nan 8.150 nan 0.000 0.404 230 V N 1.978 121.948 119.914 0.094 0.000 2.513 230 V HA 0.777 4.899 4.120 0.003 0.000 0.299 230 V C -0.798 175.372 176.094 0.127 0.000 1.035 230 V CA -0.281 61.989 62.300 -0.049 0.000 0.889 230 V CB 0.874 32.663 31.823 -0.058 0.000 0.988 230 V HN 0.927 nan 8.190 nan 0.000 0.440 231 F N 1.619 121.628 119.950 0.098 0.000 2.599 231 F HA 0.928 5.457 4.527 0.003 0.000 0.311 231 F C -0.401 175.476 175.800 0.129 0.000 1.076 231 F CA -0.708 57.369 58.000 0.127 0.000 0.937 231 F CB 2.060 41.134 39.000 0.123 0.000 1.282 231 F HN 0.486 nan 8.300 nan 0.000 0.460 232 T N -0.199 114.595 114.554 0.399 0.000 2.739 232 T HA 0.313 4.665 4.350 0.003 0.000 0.303 232 T C -0.662 174.242 174.700 0.339 0.000 1.389 232 T CA -0.411 61.876 62.100 0.311 0.000 1.001 232 T CB 2.087 71.086 68.868 0.217 0.000 1.436 232 T HN 0.840 nan 8.240 nan 0.000 0.500 233 Q N 0.311 120.281 119.800 0.283 0.000 2.246 233 Q HA 0.269 4.611 4.340 0.003 0.000 0.222 233 Q C 0.278 176.488 176.000 0.350 0.000 0.851 233 Q CA -0.153 55.790 55.803 0.233 0.000 0.945 233 Q CB 1.002 29.820 28.738 0.133 0.000 1.122 233 Q HN 0.436 nan 8.270 nan 0.000 0.508 234 S N 0.072 115.977 115.700 0.342 0.000 2.452 234 S HA 0.462 4.934 4.470 0.003 0.000 0.284 234 S C 0.859 175.535 174.600 0.127 0.000 1.171 234 S CA -0.105 58.249 58.200 0.258 0.000 1.064 234 S CB 1.385 64.697 63.200 0.187 0.000 0.967 234 S HN 0.306 nan 8.310 nan 0.000 0.484 235 A N 4.164 127.014 122.820 0.050 0.000 1.930 235 A HA -0.037 4.285 4.320 0.003 0.000 0.217 235 A C 1.971 179.435 177.584 -0.200 0.000 1.175 235 A CA 1.585 53.407 52.037 -0.358 0.000 0.627 235 A CB -0.754 18.181 19.000 -0.107 0.000 0.815 235 A HN 0.966 nan 8.150 nan 0.000 0.443 236 E N 0.063 120.241 120.200 -0.036 0.000 2.051 236 E HA -0.172 4.180 4.350 0.003 0.000 0.192 236 E C 1.913 178.510 176.600 -0.007 0.000 0.991 236 E CA 1.236 57.638 56.400 0.004 0.000 0.799 236 E CB -0.233 29.508 29.700 0.067 0.000 0.748 236 E HN 0.617 nan 8.360 nan 0.000 0.449 237 L N 0.936 122.163 121.223 0.007 0.000 2.083 237 L HA -0.171 4.171 4.340 0.003 0.000 0.209 237 L C 2.887 179.735 176.870 -0.036 0.000 1.083 237 L CA 1.026 55.858 54.840 -0.013 0.000 0.752 237 L CB -0.616 41.447 42.059 0.007 0.000 0.899 237 L HN 0.138 nan 8.230 nan 0.000 0.433 238 K N 0.380 120.726 120.400 -0.089 0.000 2.063 238 K HA -0.159 4.163 4.320 0.003 0.000 0.208 238 K C 2.101 178.649 176.600 -0.088 0.000 1.048 238 K CA 1.872 58.086 56.287 -0.122 0.000 0.928 238 K CB -0.105 32.147 32.500 -0.414 0.000 0.713 238 K HN 0.164 nan 8.250 nan 0.000 0.442 239 S N 0.835 116.476 115.700 -0.099 0.000 2.368 239 S HA -0.087 4.385 4.470 0.003 0.000 0.224 239 S C 1.974 176.575 174.600 0.001 0.000 1.029 239 S CA 0.983 59.161 58.200 -0.037 0.000 0.988 239 S CB -0.160 63.026 63.200 -0.024 0.000 0.838 239 S HN 0.180 nan 8.310 nan 0.000 0.462 240 I N 2.125 122.694 120.570 -0.002 0.000 2.142 240 I HA -0.151 4.021 4.170 0.003 0.000 0.240 240 I C 1.986 178.119 176.117 0.026 0.000 1.078 240 I CA 0.897 62.173 61.300 -0.040 0.000 1.343 240 I CB -0.707 37.281 38.000 -0.020 0.000 1.046 240 I HN 0.225 nan 8.210 nan 0.000 0.405 241 I N 0.248 120.857 120.570 0.065 0.000 2.091 241 I HA -0.341 3.831 4.170 0.003 0.000 0.239 241 I C 2.515 178.697 176.117 0.108 0.000 1.061 241 I CA 1.768 63.127 61.300 0.099 0.000 1.317 241 I CB -1.541 36.476 38.000 0.028 0.000 1.031 241 I HN 0.417 nan 8.210 nan 0.000 0.401 242 E N 0.653 120.888 120.200 0.059 0.000 2.097 242 E HA -0.259 4.093 4.350 0.003 0.000 0.196 242 E C 2.406 179.042 176.600 0.061 0.000 1.000 242 E CA 1.902 58.335 56.400 0.055 0.000 0.804 242 E CB 0.009 29.736 29.700 0.045 0.000 0.740 242 E HN 0.373 nan 8.360 nan 0.000 0.454 243 S N -0.885 114.841 115.700 0.044 0.000 2.356 243 S HA -0.145 4.327 4.470 0.003 0.000 0.223 243 S C 1.660 176.279 174.600 0.031 0.000 1.032 243 S CA 1.135 59.356 58.200 0.035 0.000 1.005 243 S CB -0.395 62.834 63.200 0.049 0.000 0.867 243 S HN 0.350 nan 8.310 nan 0.000 0.449 244 F N 1.874 121.836 119.950 0.019 0.000 2.171 244 F HA 0.104 4.633 4.527 0.003 0.000 0.300 244 F C 2.638 178.484 175.800 0.076 0.000 1.090 244 F CA 1.379 59.409 58.000 0.049 0.000 1.293 244 F CB -0.436 38.566 39.000 0.003 0.000 1.013 244 F HN 0.188 nan 8.300 nan 0.000 0.486 245 R N 0.295 120.909 120.500 0.191 0.000 2.090 245 R HA -0.099 4.243 4.340 0.003 0.000 0.228 245 R C -0.079 176.149 176.300 -0.119 0.000 1.110 245 R CA 1.409 57.533 56.100 0.040 0.000 0.973 245 R CB -0.237 30.062 30.300 -0.002 0.000 0.869 245 R HN 0.080 nan 8.270 nan 0.000 0.440 246 D N 0.029 120.380 120.400 -0.082 0.000 2.943 246 D HA 0.032 4.675 4.640 0.003 0.000 0.249 246 D C -0.176 176.210 176.300 0.142 0.000 1.231 246 D CA -0.038 53.841 54.000 -0.201 0.000 0.979 246 D CB -0.353 40.452 40.800 0.009 0.000 1.053 246 D HN 0.267 nan 8.370 nan 0.000 0.504 247 W N 0.454 121.841 121.300 0.145 0.000 3.207 247 W HA -0.271 4.391 4.660 0.004 0.000 0.291 247 W C 1.301 177.907 176.519 0.145 0.000 1.105 247 W CA 0.513 57.932 57.345 0.123 0.000 0.612 247 W CB -2.138 27.425 29.460 0.171 0.000 2.140 247 W HN 0.540 nan 8.180 nan 0.000 1.420 248 G N 0.725 109.694 108.800 0.281 0.000 2.153 248 G HA2 -0.359 3.603 3.960 0.003 0.000 0.252 248 G HA3 -0.359 3.603 3.960 0.003 0.000 0.252 248 G C 0.456 175.528 174.900 0.287 0.000 0.994 248 G CA 0.643 45.853 45.100 0.183 0.000 0.698 248 G HN 0.604 nan 8.290 nan 0.000 0.521 249 R N 0.225 120.933 120.500 0.347 0.000 2.490 249 R HA 0.503 4.845 4.340 0.003 0.000 0.280 249 R C -0.007 176.268 176.300 -0.042 0.000 1.077 249 R CA -0.425 55.746 56.100 0.118 0.000 1.065 249 R CB 0.896 31.259 30.300 0.106 0.000 1.003 249 R HN 0.103 nan 8.270 nan 0.000 0.470 250 D N 1.318 121.603 120.400 -0.193 0.000 2.354 250 D HA -0.009 4.633 4.640 0.003 0.000 0.238 250 D C -0.148 176.034 176.300 -0.197 0.000 1.250 250 D CA -0.092 53.808 54.000 -0.167 0.000 0.911 250 D CB 1.118 41.843 40.800 -0.124 0.000 1.163 250 D HN 0.689 nan 8.370 nan 0.000 0.456 269 L N 0.816 122.032 121.223 -0.012 0.000 2.479 269 L HA 0.856 5.198 4.340 0.003 0.000 0.249 269 L C 0.999 177.857 176.870 -0.020 0.000 1.178 269 L CA 0.227 55.058 54.840 -0.016 0.000 0.811 269 L CB 0.298 42.343 42.059 -0.024 0.000 1.187 269 L HN 1.050 nan 8.230 nan 0.000 0.480 270 G N 0.513 109.300 108.800 -0.022 0.000 2.855 270 G HA2 -0.203 3.759 3.960 0.003 0.000 0.352 270 G HA3 -0.203 3.759 3.960 0.003 0.000 0.352 270 G C -0.145 174.739 174.900 -0.028 0.000 1.415 270 G CA -0.155 44.927 45.100 -0.030 0.000 0.871 270 G HN 0.958 nan 8.290 nan 0.000 0.543 271 S N -0.817 114.859 115.700 -0.040 0.000 2.617 271 S HA 0.591 5.063 4.470 0.003 0.000 0.237 271 S C 0.283 174.851 174.600 -0.052 0.000 1.142 271 S CA -0.445 57.737 58.200 -0.031 0.000 1.167 271 S CB 0.089 63.276 63.200 -0.022 0.000 1.068 271 S HN 0.765 nan 8.310 nan 0.000 0.470 272 L N 2.802 123.978 121.223 -0.080 0.000 2.417 272 L HA 0.457 4.799 4.340 0.003 0.000 0.268 272 L C -1.559 175.296 176.870 -0.025 0.000 1.158 272 L CA -1.803 52.950 54.840 -0.145 0.000 0.819 272 L CB 0.255 42.167 42.059 -0.244 0.000 1.112 272 L HN 0.278 nan 8.230 nan 0.000 0.458 273 P HA -0.013 nan 4.420 nan 0.000 0.272 273 P C -0.583 176.826 177.300 0.181 0.000 1.223 273 P CA -0.368 62.810 63.100 0.131 0.000 0.784 273 P CB 0.504 32.303 31.700 0.166 0.000 0.923 274 F N 1.414 121.401 119.950 0.062 0.000 2.602 274 F HA 0.307 4.837 4.527 0.003 0.000 0.367 274 F C 1.478 177.320 175.800 0.069 0.000 1.126 274 F CA 1.650 59.682 58.000 0.052 0.000 1.321 274 F CB -0.049 38.967 39.000 0.027 0.000 1.094 274 F HN 0.740 nan 8.300 nan 0.000 0.594 275 G N 3.556 111.825 108.800 -0.884 0.000 2.159 275 G HA2 -0.367 3.595 3.960 0.003 0.000 0.256 275 G HA3 -0.367 3.595 3.960 0.003 0.000 0.256 275 G C -0.053 174.719 174.900 -0.213 0.000 0.977 275 G CA 0.070 44.807 45.100 -0.605 0.000 0.652 275 G HN 0.921 nan 8.290 nan 0.000 0.531 276 Y N 2.200 122.388 120.300 -0.187 0.000 2.620 276 Y HA 0.324 4.876 4.550 0.003 0.000 0.330 276 Y C 0.963 176.803 175.900 -0.100 0.000 1.186 276 Y CA 0.009 58.055 58.100 -0.089 0.000 1.467 276 Y CB 0.529 38.968 38.460 -0.035 0.000 1.262 276 Y HN 0.243 nan 8.280 nan 0.000 0.550 277 D N 4.826 124.999 120.400 -0.378 0.000 2.586 277 D HA -0.173 4.469 4.640 0.003 0.000 0.234 277 D C 1.215 177.489 176.300 -0.044 0.000 1.132 277 D CA 0.829 54.672 54.000 -0.263 0.000 0.860 277 D CB 0.336 40.850 40.800 -0.476 0.000 1.159 277 D HN 0.873 nan 8.370 nan 0.000 0.490 278 H N 3.907 122.891 119.070 -0.144 0.000 2.387 278 H HA -0.098 4.460 4.556 0.003 0.000 0.299 278 H C 1.535 176.785 175.328 -0.130 0.000 1.090 278 H CA 0.696 56.680 56.048 -0.106 0.000 1.332 278 H CB 0.580 30.285 29.762 -0.095 0.000 1.386 278 H HN 0.288 nan 8.280 nan 0.000 0.516 279 K N 0.423 120.737 120.400 -0.145 0.000 2.218 279 K HA -0.180 4.142 4.320 0.003 0.000 0.205 279 K C 0.542 177.097 176.600 -0.076 0.000 1.046 279 K CA 1.197 57.366 56.287 -0.198 0.000 0.933 279 K CB -0.131 32.182 32.500 -0.311 0.000 0.728 279 K HN 0.608 nan 8.250 nan 0.000 0.454 280 Y N 0.433 120.578 120.300 -0.259 0.000 2.734 280 Y HA 0.120 4.672 4.550 0.003 0.000 0.278 280 Y C 0.005 175.656 175.900 -0.415 0.000 1.108 280 Y CA -0.728 57.193 58.100 -0.298 0.000 1.211 280 Y CB 0.935 39.425 38.460 0.050 0.000 1.182 280 Y HN -0.225 nan 8.280 nan 0.000 0.547 281 T N 0.572 114.863 114.554 -0.437 0.000 2.770 281 T HA 0.316 4.669 4.350 0.003 0.000 0.283 281 T C -1.020 173.337 174.700 -0.572 0.000 0.988 281 T CA -0.306 61.617 62.100 -0.295 0.000 0.957 281 T CB 0.326 69.183 68.868 -0.018 0.000 0.930 281 T HN 0.027 nan 8.240 nan 0.000 0.443 282 Y N 1.630 121.930 120.300 -0.000 0.000 2.342 282 Y HA 0.331 4.883 4.550 0.003 0.000 0.338 282 Y C 1.492 177.328 175.900 -0.107 0.000 0.965 282 Y CA -1.072 57.005 58.100 -0.039 0.000 1.159 282 Y CB 1.319 39.766 38.460 -0.022 0.000 1.157 282 Y HN 0.719 nan 8.280 nan 0.000 0.486 283 S N 0.779 116.431 115.700 -0.080 0.000 2.535 283 S HA 0.206 4.678 4.470 0.003 0.000 0.214 283 S C 0.120 174.359 174.600 -0.601 0.000 0.980 283 S CA 0.171 58.178 58.200 -0.322 0.000 0.907 283 S CB -0.084 62.865 63.200 -0.418 0.000 0.790 283 S HN 0.615 nan 8.310 nan 0.000 0.510 284 H N -0.231 118.751 119.070 -0.147 0.000 2.980 284 H HA 0.372 4.930 4.556 0.004 0.000 0.367 284 H C -1.393 173.842 175.328 -0.155 0.000 1.206 284 H CA -1.078 54.783 56.048 -0.312 0.000 1.126 284 H CB 1.479 30.652 29.762 -0.981 0.000 1.838 284 H HN 0.110 nan 8.280 nan 0.000 0.552 285 L N 2.477 123.771 121.223 0.118 0.000 2.448 285 L HA 0.295 4.637 4.340 0.003 0.000 0.278 285 L C 0.658 177.602 176.870 0.123 0.000 1.201 285 L CA 0.238 55.135 54.840 0.094 0.000 1.036 285 L CB -0.759 41.374 42.059 0.123 0.000 1.325 285 L HN 0.726 nan 8.230 nan 0.000 0.441 286 G N 2.347 111.161 108.800 0.024 0.000 2.557 286 G HA2 0.422 4.384 3.960 0.003 0.000 0.302 286 G HA3 0.422 4.384 3.960 0.003 0.000 0.302 286 G C -1.154 173.606 174.900 -0.234 0.000 1.311 286 G CA -0.314 44.821 45.100 0.059 0.000 1.030 286 G HN 0.429 nan 8.290 nan 0.000 0.509 287 Y N -1.938 118.421 120.300 0.098 0.000 2.944 287 Y HA 0.481 5.034 4.550 0.004 0.000 0.312 287 Y C 0.287 176.102 175.900 -0.141 0.000 1.417 287 Y CA -0.946 57.155 58.100 0.003 0.000 1.105 287 Y CB 1.898 40.346 38.460 -0.022 0.000 1.364 287 Y HN 0.511 nan 8.280 nan 0.000 0.540 288 N N 0.661 119.362 118.700 0.003 0.000 2.707 288 N HA 0.327 5.069 4.740 0.003 0.000 0.249 288 N C -1.990 173.421 175.510 -0.165 0.000 1.299 288 N CA -0.010 52.841 53.050 -0.332 0.000 0.769 288 N CB 0.143 38.426 38.487 -0.341 0.000 1.236 288 N HN 0.522 nan 8.380 nan 0.000 0.524 289 L N 2.873 124.007 121.223 -0.147 0.000 2.956 289 L HA 0.393 4.735 4.340 0.003 0.000 0.232 289 L C -0.037 176.764 176.870 -0.115 0.000 1.291 289 L CA -0.231 54.536 54.840 -0.121 0.000 1.122 289 L CB -0.052 41.929 42.059 -0.130 0.000 1.461 289 L HN 0.225 nan 8.230 nan 0.000 0.470 290 K N 1.347 121.667 120.400 -0.134 0.000 2.185 290 K HA 0.625 4.947 4.320 0.003 0.000 0.240 290 K C -0.346 176.223 176.600 -0.051 0.000 0.983 290 K CA -0.871 55.362 56.287 -0.091 0.000 0.873 290 K CB 2.705 35.130 32.500 -0.125 0.000 1.118 290 K HN 0.088 nan 8.250 nan 0.000 0.441 291 I N -2.183 118.374 120.570 -0.021 0.000 3.436 291 I HA 0.444 4.616 4.170 0.003 0.000 0.296 291 I C 0.075 176.186 176.117 -0.010 0.000 1.143 291 I CA -0.578 60.714 61.300 -0.013 0.000 1.009 291 I CB 1.022 39.019 38.000 -0.004 0.000 1.301 291 I HN 0.728 nan 8.210 nan 0.000 0.503 292 T N -1.694 112.852 114.554 -0.013 0.000 2.944 292 T HA 0.301 4.653 4.350 0.003 0.000 0.284 292 T C 0.435 175.146 174.700 0.019 0.000 1.010 292 T CA -0.214 61.880 62.100 -0.010 0.000 1.025 292 T CB 1.499 70.354 68.868 -0.023 0.000 1.079 292 T HN 0.617 nan 8.240 nan 0.000 0.516 293 D N -0.015 120.426 120.400 0.068 0.000 2.269 293 D HA 0.016 4.658 4.640 0.003 0.000 0.208 293 D C 1.826 178.133 176.300 0.011 0.000 0.963 293 D CA 0.818 54.905 54.000 0.144 0.000 0.864 293 D CB -0.287 40.709 40.800 0.327 0.000 0.936 293 D HN 0.472 nan 8.370 nan 0.000 0.505 294 M N -0.080 119.499 119.600 -0.034 0.000 2.065 294 M HA -0.165 4.317 4.480 0.003 0.000 0.259 294 M C 2.147 178.362 176.300 -0.141 0.000 1.069 294 M CA 1.581 56.814 55.300 -0.112 0.000 1.110 294 M CB -0.439 32.119 32.600 -0.071 0.000 1.328 294 M HN -0.028 nan 8.290 nan 0.000 0.405 295 Q N -0.441 119.299 119.800 -0.100 0.000 2.050 295 Q HA -0.119 4.224 4.340 0.003 0.000 0.202 295 Q C 2.278 178.160 176.000 -0.197 0.000 0.980 295 Q CA 1.734 57.463 55.803 -0.123 0.000 0.840 295 Q CB -0.485 28.205 28.738 -0.081 0.000 0.898 295 Q HN 0.625 nan 8.270 nan 0.000 0.424 296 A N 1.129 123.854 122.820 -0.158 0.000 1.917 296 A HA -0.235 4.087 4.320 0.003 0.000 0.219 296 A C 2.284 179.791 177.584 -0.130 0.000 1.182 296 A CA 1.807 53.741 52.037 -0.173 0.000 0.633 296 A CB -0.983 18.048 19.000 0.052 0.000 0.819 296 A HN 0.431 nan 8.150 nan 0.000 0.448 297 A N -1.104 121.585 122.820 -0.217 0.000 1.865 297 A HA -0.238 4.084 4.320 0.003 0.000 0.217 297 A C 2.440 179.901 177.584 -0.205 0.000 1.191 297 A CA 1.751 53.546 52.037 -0.403 0.000 0.623 297 A CB -1.534 16.947 19.000 -0.865 0.000 0.826 297 A HN 0.822 nan 8.150 nan 0.000 0.444 298 C N -0.549 118.632 119.300 -0.199 0.000 2.398 298 C HA -0.077 4.385 4.460 0.003 0.000 0.276 298 C C 2.963 177.888 174.990 -0.110 0.000 1.222 298 C CA 1.418 60.357 59.018 -0.131 0.000 1.746 298 C CB -1.657 26.011 27.740 -0.120 0.000 2.039 298 C HN 0.645 nan 8.230 nan 0.000 0.470 299 G N -0.068 108.604 108.800 -0.214 0.000 2.422 299 G HA2 -0.195 3.767 3.960 0.003 0.000 0.218 299 G HA3 -0.195 3.767 3.960 0.003 0.000 0.218 299 G C 1.480 176.472 174.900 0.153 0.000 1.146 299 G CA 1.061 46.010 45.100 -0.252 0.000 0.769 299 G HN 0.540 nan 8.290 nan 0.000 0.547 300 L N 1.413 122.770 121.223 0.225 0.000 2.017 300 L HA 0.117 4.459 4.340 0.003 0.000 0.208 300 L C 3.111 180.056 176.870 0.124 0.000 1.073 300 L CA 2.197 57.206 54.840 0.282 0.000 0.745 300 L CB -0.863 41.375 42.059 0.297 0.000 0.894 300 L HN 0.242 nan 8.230 nan 0.000 0.432 301 A N -1.173 121.690 122.820 0.072 0.000 1.865 301 A HA -0.266 4.056 4.320 0.003 0.000 0.217 301 A C 2.146 179.739 177.584 0.015 0.000 1.191 301 A CA 1.824 53.882 52.037 0.035 0.000 0.623 301 A CB -0.705 18.305 19.000 0.017 0.000 0.826 301 A HN 0.620 nan 8.150 nan 0.000 0.444 302 Q N -0.395 119.423 119.800 0.030 0.000 2.152 302 Q HA -0.169 4.173 4.340 0.003 0.000 0.206 302 Q C 2.118 178.105 176.000 -0.021 0.000 0.985 302 Q CA 1.310 57.139 55.803 0.043 0.000 0.863 302 Q CB -0.533 28.257 28.738 0.086 0.000 0.904 302 Q HN 0.736 nan 8.270 nan 0.000 0.422 303 L N 0.698 121.910 121.223 -0.019 0.000 2.261 303 L HA -0.212 4.130 4.340 0.003 0.000 0.216 303 L C 2.140 178.939 176.870 -0.120 0.000 1.114 303 L CA 1.031 55.809 54.840 -0.104 0.000 0.777 303 L CB -0.252 41.730 42.059 -0.129 0.000 0.910 303 L HN 0.297 nan 8.230 nan 0.000 0.440 304 E N -0.061 120.083 120.200 -0.094 0.000 2.107 304 E HA -0.177 4.175 4.350 0.003 0.000 0.191 304 E C 1.963 178.459 176.600 -0.175 0.000 0.982 304 E CA 0.828 57.169 56.400 -0.099 0.000 0.809 304 E CB 0.026 29.685 29.700 -0.069 0.000 0.756 304 E HN 0.508 nan 8.360 nan 0.000 0.459 305 R N 0.297 120.617 120.500 -0.299 0.000 2.313 305 R HA 0.053 4.395 4.340 0.003 0.000 0.199 305 R C 2.028 177.885 176.300 -0.739 0.000 0.958 305 R CA -0.023 55.707 56.100 -0.616 0.000 1.047 305 R CB -0.107 29.618 30.300 -0.960 0.000 0.955 305 R HN 0.109 nan 8.270 nan 0.000 0.481 306 I N 2.090 122.457 120.570 -0.340 0.000 2.208 306 I HA -0.257 3.915 4.170 0.003 0.000 0.245 306 I C 1.725 177.853 176.117 0.018 0.000 1.097 306 I CA 1.736 62.960 61.300 -0.127 0.000 1.363 306 I CB -0.008 37.827 38.000 -0.275 0.000 1.051 306 I HN 0.129 nan 8.210 nan 0.000 0.413 307 E N -0.073 120.149 120.200 0.035 0.000 2.110 307 E HA -0.267 4.085 4.350 0.003 0.000 0.193 307 E C 2.096 178.741 176.600 0.074 0.000 0.988 307 E CA 1.286 57.754 56.400 0.114 0.000 0.804 307 E CB -0.272 29.483 29.700 0.090 0.000 0.745 307 E HN 0.626 nan 8.360 nan 0.000 0.458 308 E N 0.438 120.625 120.200 -0.021 0.000 2.031 308 E HA -0.198 4.154 4.350 0.003 0.000 0.193 308 E C 1.881 178.590 176.600 0.182 0.000 0.994 308 E CA 1.004 57.410 56.400 0.010 0.000 0.800 308 E CB -0.060 29.567 29.700 -0.122 0.000 0.752 308 E HN 0.118 nan 8.360 nan 0.000 0.447 309 F N 1.026 121.033 119.950 0.094 0.000 2.065 309 F HA -0.216 4.313 4.527 0.003 0.000 0.298 309 F C 2.593 178.493 175.800 0.166 0.000 1.112 309 F CA 0.859 58.936 58.000 0.127 0.000 1.212 309 F CB -1.311 37.777 39.000 0.147 0.000 0.975 309 F HN -0.041 nan 8.300 nan 0.000 0.476 310 V N 0.045 120.182 119.914 0.371 0.000 2.332 310 V HA -0.301 3.821 4.120 0.003 0.000 0.248 310 V C 2.365 178.595 176.094 0.227 0.000 1.055 310 V CA 2.166 64.632 62.300 0.278 0.000 1.038 310 V CB -0.758 31.192 31.823 0.210 0.000 0.651 310 V HN 0.382 nan 8.190 nan 0.000 0.450 311 E N 0.464 120.779 120.200 0.193 0.000 2.072 311 E HA -0.307 4.045 4.350 0.003 0.000 0.191 311 E C 2.207 178.914 176.600 0.178 0.000 0.985 311 E CA 1.589 58.084 56.400 0.157 0.000 0.801 311 E CB -0.075 29.695 29.700 0.117 0.000 0.750 311 E HN 0.443 nan 8.360 nan 0.000 0.452 312 K N 1.026 121.544 120.400 0.197 0.000 2.057 312 K HA -0.103 4.219 4.320 0.003 0.000 0.207 312 K C 2.107 178.827 176.600 0.199 0.000 1.049 312 K CA 1.444 57.840 56.287 0.181 0.000 0.931 312 K CB -0.089 32.523 32.500 0.188 0.000 0.714 312 K HN 0.062 nan 8.250 nan 0.000 0.440 313 R N 0.239 120.885 120.500 0.243 0.000 2.096 313 R HA -0.045 4.297 4.340 0.003 0.000 0.235 313 R C 2.253 178.774 176.300 0.369 0.000 1.127 313 R CA 1.743 58.017 56.100 0.290 0.000 0.968 313 R CB -0.163 30.335 30.300 0.330 0.000 0.861 313 R HN 0.152 nan 8.270 nan 0.000 0.440 314 K N 0.219 120.823 120.400 0.339 0.000 2.097 314 K HA -0.069 4.254 4.320 0.003 0.000 0.205 314 K C 2.167 178.981 176.600 0.358 0.000 1.050 314 K CA 1.265 57.780 56.287 0.381 0.000 0.938 314 K CB -0.116 32.542 32.500 0.263 0.000 0.718 314 K HN 0.141 nan 8.250 nan 0.000 0.442 315 A N 2.154 125.132 122.820 0.263 0.000 1.845 315 A HA -0.222 4.100 4.320 0.003 0.000 0.215 315 A C 1.787 179.501 177.584 0.217 0.000 1.195 315 A CA 1.838 54.007 52.037 0.221 0.000 0.616 315 A CB -0.896 18.206 19.000 0.171 0.000 0.832 315 A HN 0.362 nan 8.150 nan 0.000 0.443 316 N N -1.553 117.259 118.700 0.187 0.000 2.137 316 N HA -0.195 4.547 4.740 0.003 0.000 0.190 316 N C 1.588 177.162 175.510 0.107 0.000 1.017 316 N CA 1.506 54.624 53.050 0.113 0.000 0.859 316 N CB -0.281 38.255 38.487 0.082 0.000 1.002 316 N HN 0.564 nan 8.380 nan 0.000 0.428 317 F N 2.270 122.258 119.950 0.063 0.000 2.075 317 F HA -0.133 4.396 4.527 0.004 0.000 0.297 317 F C 2.435 178.242 175.800 0.011 0.000 1.113 317 F CA 1.385 59.389 58.000 0.006 0.000 1.218 317 F CB -0.141 38.822 39.000 -0.061 0.000 0.984 317 F HN -0.200 nan 8.300 nan 0.000 0.472 318 K N -0.958 119.601 120.400 0.266 0.000 2.032 318 K HA -0.279 4.043 4.320 0.003 0.000 0.209 318 K C 2.203 178.800 176.600 -0.004 0.000 1.048 318 K CA 1.894 58.270 56.287 0.149 0.000 0.927 318 K CB -0.741 31.904 32.500 0.242 0.000 0.712 318 K HN 0.404 nan 8.250 nan 0.000 0.441 319 Y N 1.268 121.498 120.300 -0.117 0.000 2.036 319 Y HA -0.297 4.254 4.550 0.002 0.000 0.273 319 Y C 2.056 177.771 175.900 -0.307 0.000 1.135 319 Y CA 1.848 59.822 58.100 -0.209 0.000 1.106 319 Y CB -0.820 37.448 38.460 -0.321 0.000 0.976 319 Y HN 0.109 nan 8.280 nan 0.000 0.483 320 L N 1.291 122.297 121.223 -0.361 0.000 2.021 320 L HA -0.275 4.067 4.340 0.003 0.000 0.215 320 L C 2.485 178.954 176.870 -0.668 0.000 1.074 320 L CA 2.482 56.944 54.840 -0.630 0.000 0.760 320 L CB -0.989 40.559 42.059 -0.852 0.000 0.889 320 L HN 0.363 nan 8.230 nan 0.000 0.433 321 K N -0.960 119.085 120.400 -0.591 0.000 2.097 321 K HA -0.238 4.084 4.320 0.003 0.000 0.206 321 K C 1.898 178.345 176.600 -0.254 0.000 1.049 321 K CA 1.740 57.836 56.287 -0.319 0.000 0.933 321 K CB -0.224 32.047 32.500 -0.381 0.000 0.717 321 K HN 0.530 nan 8.250 nan 0.000 0.442 322 D N 0.007 120.246 120.400 -0.267 0.000 2.084 322 D HA -0.132 4.510 4.640 0.003 0.000 0.194 322 D C 1.735 177.890 176.300 -0.241 0.000 0.990 322 D CA 1.679 55.556 54.000 -0.205 0.000 0.826 322 D CB -0.069 40.623 40.800 -0.179 0.000 0.971 322 D HN 0.289 nan 8.370 nan 0.000 0.453 323 A N -0.135 122.462 122.820 -0.371 0.000 1.908 323 A HA -0.098 4.224 4.320 0.003 0.000 0.218 323 A C 1.991 179.433 177.584 -0.237 0.000 1.181 323 A CA 0.998 52.827 52.037 -0.347 0.000 0.627 323 A CB -0.755 17.938 19.000 -0.512 0.000 0.818 323 A HN 0.366 nan 8.150 nan 0.000 0.445 324 L N -0.477 120.587 121.223 -0.266 0.000 2.610 324 L HA 0.035 4.377 4.340 0.003 0.000 0.232 324 L C 2.079 178.886 176.870 -0.104 0.000 1.149 324 L CA 1.237 55.957 54.840 -0.199 0.000 0.872 324 L CB -0.718 41.166 42.059 -0.291 0.000 0.992 324 L HN 0.491 nan 8.230 nan 0.000 0.447 325 Q N -0.769 118.968 119.800 -0.106 0.000 2.437 325 Q HA -0.136 4.206 4.340 0.003 0.000 0.210 325 Q C 2.225 178.198 176.000 -0.046 0.000 0.972 325 Q CA 1.203 56.963 55.803 -0.072 0.000 0.903 325 Q CB 0.000 28.694 28.738 -0.075 0.000 0.967 325 Q HN 0.605 nan 8.270 nan 0.000 0.486 326 S N -2.293 113.390 115.700 -0.028 0.000 2.515 326 S HA -0.075 4.397 4.470 0.003 0.000 0.231 326 S C 1.448 176.078 174.600 0.051 0.000 0.987 326 S CA 0.715 58.921 58.200 0.011 0.000 0.936 326 S CB -0.230 62.990 63.200 0.033 0.000 0.766 326 S HN 0.459 nan 8.310 nan 0.000 0.528 327 C N 1.463 120.800 119.300 0.062 0.000 2.974 327 C HA 0.676 5.138 4.460 0.003 0.000 0.282 327 C C 2.624 177.580 174.990 -0.057 0.000 1.292 327 C CA -0.574 58.505 59.018 0.101 0.000 1.710 327 C CB -1.324 26.587 27.740 0.285 0.000 2.036 327 C HN 0.704 nan 8.230 nan 0.000 0.629 328 A N 1.332 124.103 122.820 -0.082 0.000 2.104 328 A HA -0.262 4.061 4.320 0.003 0.000 0.223 328 A C 1.681 179.140 177.584 -0.209 0.000 1.164 328 A CA 2.151 54.120 52.037 -0.113 0.000 0.659 328 A CB -0.362 18.581 19.000 -0.094 0.000 0.808 328 A HN 0.572 nan 8.150 nan 0.000 0.465 329 D N -1.730 118.435 120.400 -0.393 0.000 2.277 329 D HA 0.007 4.649 4.640 0.003 0.000 0.208 329 D C 1.048 176.900 176.300 -0.747 0.000 0.962 329 D CA 0.941 54.568 54.000 -0.622 0.000 0.865 329 D CB -0.115 40.141 40.800 -0.907 0.000 0.939 329 D HN 0.562 nan 8.370 nan 0.000 0.510 330 F N -0.005 119.772 119.950 -0.288 0.000 2.653 330 F HA 0.221 4.750 4.527 0.003 0.000 0.288 330 F C 0.818 176.505 175.800 -0.188 0.000 1.121 330 F CA -0.395 57.368 58.000 -0.396 0.000 1.384 330 F CB 0.185 38.474 39.000 -1.185 0.000 1.115 330 F HN -0.181 nan 8.300 nan 0.000 0.599 331 I N -2.414 118.173 120.570 0.029 0.000 2.730 331 I HA 0.503 4.675 4.170 0.003 0.000 0.298 331 I C -0.832 175.319 176.117 0.057 0.000 1.089 331 I CA -1.541 59.839 61.300 0.133 0.000 1.041 331 I CB 1.745 39.922 38.000 0.295 0.000 1.235 331 I HN -0.167 nan 8.210 nan 0.000 0.423 332 E N 4.879 125.118 120.200 0.064 0.000 2.167 332 E HA 0.518 4.870 4.350 0.003 0.000 0.284 332 E C -1.020 175.579 176.600 -0.001 0.000 1.016 332 E CA -0.511 55.903 56.400 0.023 0.000 0.817 332 E CB 1.274 30.994 29.700 0.033 0.000 1.080 332 E HN 0.517 nan 8.360 nan 0.000 0.397 333 L N 5.583 126.781 121.223 -0.041 0.000 2.395 333 L HA 0.341 4.683 4.340 0.003 0.000 0.269 333 L C -1.808 174.983 176.870 -0.132 0.000 1.133 333 L CA -2.098 52.670 54.840 -0.119 0.000 0.812 333 L CB 0.353 42.354 42.059 -0.096 0.000 1.125 333 L HN 0.360 nan 8.230 nan 0.000 0.452 334 P HA 0.059 nan 4.420 nan 0.000 0.269 334 P C -1.173 176.164 177.300 0.061 0.000 1.209 334 P CA -0.073 62.957 63.100 -0.117 0.000 0.776 334 P CB 0.747 32.184 31.700 -0.437 0.000 0.876 335 E N 0.478 120.795 120.200 0.194 0.000 2.260 335 E HA 0.489 4.841 4.350 0.003 0.000 0.266 335 E C -0.534 176.280 176.600 0.358 0.000 0.887 335 E CA -0.937 55.609 56.400 0.245 0.000 0.777 335 E CB 1.905 31.675 29.700 0.117 0.000 1.205 335 E HN 0.489 nan 8.360 nan 0.000 0.414 336 A N 2.690 125.773 122.820 0.438 0.000 2.520 336 A HA 0.156 4.478 4.320 0.003 0.000 0.235 336 A C 0.394 178.064 177.584 0.144 0.000 1.065 336 A CA 0.135 52.364 52.037 0.320 0.000 0.764 336 A CB 0.183 19.327 19.000 0.241 0.000 1.002 336 A HN 0.548 nan 8.150 nan 0.000 0.502 337 T N 1.986 116.580 114.554 0.067 0.000 2.930 337 T HA 0.120 4.473 4.350 0.003 0.000 0.306 337 T C 0.546 175.250 174.700 0.007 0.000 1.045 337 T CA 0.043 62.177 62.100 0.056 0.000 1.134 337 T CB 0.273 69.190 68.868 0.081 0.000 0.961 337 T HN 0.713 nan 8.240 nan 0.000 0.545 338 E N 2.465 122.670 120.200 0.009 0.000 2.529 338 E HA -0.128 4.224 4.350 0.003 0.000 0.259 338 E C 0.469 176.970 176.600 -0.164 0.000 0.966 338 E CA 0.106 56.482 56.400 -0.040 0.000 0.937 338 E CB 0.065 29.759 29.700 -0.011 0.000 0.923 338 E HN 0.679 nan 8.360 nan 0.000 0.468 339 N N 2.126 120.714 118.700 -0.187 0.000 2.756 339 N HA -0.207 4.536 4.740 0.003 0.000 0.248 339 N C -1.945 173.274 175.510 -0.486 0.000 1.062 339 N CA 1.198 54.061 53.050 -0.312 0.000 0.696 339 N CB -1.059 37.207 38.487 -0.368 0.000 0.946 339 N HN 0.446 nan 8.380 nan 0.000 0.548 340 S N -1.097 114.430 115.700 -0.288 0.000 2.556 340 S HA 0.544 5.016 4.470 0.003 0.000 0.271 340 S C -1.211 173.297 174.600 -0.154 0.000 1.135 340 S CA -0.912 57.139 58.200 -0.249 0.000 0.858 340 S CB 2.325 65.419 63.200 -0.177 0.000 1.114 340 S HN 0.077 nan 8.310 nan 0.000 0.468 341 D N 2.348 122.659 120.400 -0.148 0.000 2.456 341 D HA 0.413 5.055 4.640 0.003 0.000 0.287 341 D C -2.585 173.587 176.300 -0.214 0.000 1.186 341 D CA -1.870 52.055 54.000 -0.125 0.000 0.916 341 D CB 1.051 41.807 40.800 -0.074 0.000 1.029 341 D HN 0.360 nan 8.370 nan 0.000 0.498 342 P HA 0.012 nan 4.420 nan 0.000 0.267 342 P C 0.007 176.928 177.300 -0.630 0.000 1.209 342 P CA -0.153 62.546 63.100 -0.668 0.000 0.763 342 P CB 0.932 31.856 31.700 -1.293 0.000 0.816 343 S N 4.307 119.793 115.700 -0.356 0.000 3.065 343 S HA 0.117 4.589 4.470 0.003 0.000 0.311 343 S C -0.189 174.420 174.600 0.015 0.000 1.204 343 S CA -0.787 57.349 58.200 -0.107 0.000 1.040 343 S CB -1.021 62.157 63.200 -0.037 0.000 1.436 343 S HN 0.229 nan 8.310 nan 0.000 0.532 344 W N 3.996 125.363 121.300 0.112 0.000 2.343 344 W HA 0.080 4.742 4.660 0.004 0.000 0.337 344 W C 1.030 177.685 176.519 0.227 0.000 1.320 344 W CA -0.321 57.101 57.345 0.129 0.000 1.290 344 W CB 0.080 29.581 29.460 0.068 0.000 1.206 344 W HN 0.718 nan 8.180 nan 0.000 0.565 345 F N 2.196 122.294 119.950 0.247 0.000 2.317 345 F HA 0.377 4.907 4.527 0.004 0.000 0.290 345 F C 1.214 177.039 175.800 0.041 0.000 1.075 345 F CA 1.359 59.364 58.000 0.009 0.000 1.380 345 F CB 0.042 38.997 39.000 -0.075 0.000 1.093 345 F HN 0.207 nan 8.300 nan 0.000 0.524 346 G N -1.064 107.895 108.800 0.264 0.000 2.687 346 G HA2 0.362 4.324 3.960 0.003 0.000 0.291 346 G HA3 0.362 4.324 3.960 0.003 0.000 0.291 346 G C -2.160 173.000 174.900 0.433 0.000 1.420 346 G CA -0.660 44.603 45.100 0.272 0.000 0.796 346 G HN -0.011 nan 8.290 nan 0.000 0.485 347 F N 2.915 123.041 119.950 0.293 0.000 2.311 347 F HA 0.524 5.053 4.527 0.004 0.000 0.371 347 F C -1.997 173.838 175.800 0.059 0.000 1.083 347 F CA -2.635 55.435 58.000 0.116 0.000 1.113 347 F CB 2.086 41.095 39.000 0.015 0.000 1.349 347 F HN 0.095 nan 8.300 nan 0.000 0.470 348 P HA 0.305 nan 4.420 nan 0.000 0.281 348 P C -0.815 176.178 177.300 -0.513 0.000 1.252 348 P CA 0.070 62.926 63.100 -0.405 0.000 0.778 348 P CB 1.730 33.036 31.700 -0.656 0.000 0.895 349 I N 2.362 122.611 120.570 -0.535 0.000 2.533 349 I HA 0.262 4.435 4.170 0.003 0.000 0.290 349 I C 0.065 176.018 176.117 -0.273 0.000 1.056 349 I CA -0.447 60.600 61.300 -0.421 0.000 1.057 349 I CB 2.427 40.121 38.000 -0.510 0.000 1.240 349 I HN 0.127 nan 8.210 nan 0.000 0.423 350 T N 6.668 121.245 114.554 0.038 0.000 2.756 350 T HA 0.375 4.727 4.350 0.003 0.000 0.290 350 T C -0.398 174.432 174.700 0.215 0.000 0.985 350 T CA -0.349 61.851 62.100 0.167 0.000 0.955 350 T CB 0.888 69.888 68.868 0.220 0.000 0.930 350 T HN 0.282 nan 8.240 nan 0.000 0.451 351 L N 4.468 125.878 121.223 0.312 0.000 2.360 351 L HA 0.368 4.710 4.340 0.003 0.000 0.276 351 L C 0.291 177.300 176.870 0.231 0.000 1.121 351 L CA -0.043 54.997 54.840 0.333 0.000 0.845 351 L CB 0.160 42.457 42.059 0.398 0.000 1.143 351 L HN 0.429 nan 8.230 nan 0.000 0.452 352 K N 3.761 124.282 120.400 0.201 0.000 2.401 352 K HA -0.007 4.316 4.320 0.003 0.000 0.278 352 K C 0.761 177.450 176.600 0.148 0.000 1.018 352 K CA 0.082 56.455 56.287 0.143 0.000 0.981 352 K CB 0.807 33.372 32.500 0.107 0.000 0.933 352 K HN 0.652 nan 8.250 nan 0.000 0.477 353 E N 1.417 121.683 120.200 0.111 0.000 2.077 353 E HA -0.209 4.143 4.350 0.003 0.000 0.193 353 E C 0.790 177.448 176.600 0.097 0.000 0.989 353 E CA 1.694 58.153 56.400 0.098 0.000 0.800 353 E CB -0.027 29.716 29.700 0.072 0.000 0.746 353 E HN 0.644 nan 8.360 nan 0.000 0.452 354 D N -0.464 119.990 120.400 0.091 0.000 2.323 354 D HA -0.048 4.594 4.640 0.003 0.000 0.239 354 D C 0.989 177.365 176.300 0.127 0.000 1.129 354 D CA 0.504 54.556 54.000 0.086 0.000 0.865 354 D CB -0.202 40.634 40.800 0.060 0.000 0.913 354 D HN 0.090 nan 8.370 nan 0.000 0.517 355 S N -1.071 114.733 115.700 0.172 0.000 2.489 355 S HA 0.183 4.655 4.470 0.003 0.000 0.228 355 S C 2.012 176.716 174.600 0.173 0.000 0.995 355 S CA 0.356 58.710 58.200 0.256 0.000 0.934 355 S CB -0.564 62.830 63.200 0.323 0.000 0.771 355 S HN 0.626 nan 8.310 nan 0.000 0.522 356 G N 0.148 109.018 108.800 0.117 0.000 2.176 356 G HA2 -0.237 3.725 3.960 0.003 0.000 0.253 356 G HA3 -0.237 3.725 3.960 0.003 0.000 0.253 356 G C 0.186 175.113 174.900 0.045 0.000 0.979 356 G CA 0.413 45.550 45.100 0.063 0.000 0.641 356 G HN 1.638 nan 8.290 nan 0.000 0.530 357 V N -3.398 116.571 119.914 0.091 0.000 3.167 357 V HA 0.964 5.086 4.120 0.003 0.000 0.310 357 V C 0.164 176.322 176.094 0.107 0.000 1.207 357 V CA -0.321 62.031 62.300 0.087 0.000 1.059 357 V CB 1.619 33.515 31.823 0.122 0.000 1.079 357 V HN 0.536 nan 8.190 nan 0.000 0.446 358 S N -0.489 115.259 115.700 0.080 0.000 2.593 358 S HA 0.504 4.976 4.470 0.003 0.000 0.297 358 S C 0.787 175.400 174.600 0.022 0.000 1.112 358 S CA -0.455 57.778 58.200 0.055 0.000 1.043 358 S CB 1.689 64.905 63.200 0.028 0.000 1.054 358 S HN 0.913 nan 8.310 nan 0.000 0.516 359 R N 1.518 122.024 120.500 0.009 0.000 2.117 359 R HA -0.108 4.234 4.340 0.003 0.000 0.243 359 R C 1.599 177.809 176.300 -0.150 0.000 1.143 359 R CA 1.504 57.558 56.100 -0.076 0.000 0.968 359 R CB -0.294 29.998 30.300 -0.013 0.000 0.863 359 R HN 0.628 nan 8.270 nan 0.000 0.444 360 I N 1.736 122.260 120.570 -0.078 0.000 2.194 360 I HA -0.304 3.868 4.170 0.003 0.000 0.246 360 I C 1.622 177.689 176.117 -0.084 0.000 1.093 360 I CA 1.621 62.874 61.300 -0.077 0.000 1.355 360 I CB -1.193 36.787 38.000 -0.034 0.000 1.046 360 I HN 0.279 nan 8.210 nan 0.000 0.413 361 D N 0.537 120.909 120.400 -0.047 0.000 2.084 361 D HA -0.171 4.471 4.640 0.003 0.000 0.194 361 D C 2.207 178.458 176.300 -0.081 0.000 0.990 361 D CA 0.910 54.912 54.000 0.003 0.000 0.826 361 D CB -0.401 40.454 40.800 0.091 0.000 0.971 361 D HN 0.168 nan 8.370 nan 0.000 0.453 362 L N 1.125 122.168 121.223 -0.300 0.000 1.989 362 L HA -0.161 4.181 4.340 0.003 0.000 0.211 362 L C 2.407 178.947 176.870 -0.550 0.000 1.071 362 L CA 1.386 55.763 54.840 -0.772 0.000 0.749 362 L CB -0.694 40.858 42.059 -0.844 0.000 0.890 362 L HN -0.131 nan 8.230 nan 0.000 0.431 363 V N -0.046 119.584 119.914 -0.473 0.000 2.255 363 V HA -0.361 3.761 4.120 0.003 0.000 0.247 363 V C 2.655 178.613 176.094 -0.228 0.000 1.051 363 V CA 2.264 64.331 62.300 -0.388 0.000 1.018 363 V CB -0.743 30.889 31.823 -0.319 0.000 0.641 363 V HN 0.547 nan 8.190 nan 0.000 0.445 364 K N -0.789 119.521 120.400 -0.149 0.000 2.103 364 K HA -0.243 4.079 4.320 0.003 0.000 0.207 364 K C 2.107 178.675 176.600 -0.052 0.000 1.048 364 K CA 2.002 58.242 56.287 -0.079 0.000 0.930 364 K CB -0.282 32.197 32.500 -0.034 0.000 0.716 364 K HN 0.422 nan 8.250 nan 0.000 0.444 365 F N 1.415 121.249 119.950 -0.194 0.000 2.084 365 F HA -0.117 4.412 4.527 0.003 0.000 0.296 365 F C 1.678 177.363 175.800 -0.193 0.000 1.111 365 F CA 1.310 59.212 58.000 -0.162 0.000 1.224 365 F CB -0.224 38.680 39.000 -0.161 0.000 0.991 365 F HN -0.063 nan 8.300 nan 0.000 0.471 366 L N 0.072 121.142 121.223 -0.255 0.000 2.083 366 L HA -0.217 4.125 4.340 0.003 0.000 0.209 366 L C 2.211 178.952 176.870 -0.215 0.000 1.083 366 L CA 1.667 56.335 54.840 -0.287 0.000 0.752 366 L CB -0.907 41.006 42.059 -0.243 0.000 0.899 366 L HN 0.188 nan 8.230 nan 0.000 0.433 367 D N 0.411 120.703 120.400 -0.180 0.000 2.104 367 D HA -0.223 4.419 4.640 0.003 0.000 0.194 367 D C 2.026 178.252 176.300 -0.123 0.000 0.994 367 D CA 1.508 55.434 54.000 -0.124 0.000 0.830 367 D CB 0.102 40.838 40.800 -0.107 0.000 0.959 367 D HN 0.351 nan 8.370 nan 0.000 0.452 368 E N -0.213 119.882 120.200 -0.174 0.000 2.106 368 E HA -0.076 4.276 4.350 0.003 0.000 0.192 368 E C 1.902 178.399 176.600 -0.171 0.000 0.984 368 E CA 0.946 57.246 56.400 -0.166 0.000 0.806 368 E CB -0.158 29.427 29.700 -0.193 0.000 0.750 368 E HN 0.327 nan 8.360 nan 0.000 0.458 369 A N 0.925 123.592 122.820 -0.256 0.000 2.235 369 A HA -0.068 4.254 4.320 0.003 0.000 0.208 369 A C 0.518 178.153 177.584 0.085 0.000 1.172 369 A CA 0.297 52.255 52.037 -0.133 0.000 0.786 369 A CB -0.058 18.761 19.000 -0.302 0.000 0.804 369 A HN 0.052 nan 8.150 nan 0.000 0.479 370 K N -2.151 118.263 120.400 0.023 0.000 3.423 370 K HA -0.117 4.205 4.320 0.003 0.000 0.306 370 K C -0.416 176.263 176.600 0.131 0.000 1.331 370 K CA 0.874 57.204 56.287 0.071 0.000 0.905 370 K CB -2.651 29.896 32.500 0.078 0.000 1.332 370 K HN 0.303 nan 8.250 nan 0.000 0.473 371 V N 1.235 121.209 119.914 0.100 0.000 2.318 371 V HA 0.377 4.499 4.120 0.003 0.000 0.271 371 V C 1.312 177.434 176.094 0.046 0.000 1.030 371 V CA -0.192 62.181 62.300 0.122 0.000 0.844 371 V CB 1.263 33.157 31.823 0.118 0.000 1.015 371 V HN 0.335 nan 8.190 nan 0.000 0.460 372 G N 3.958 112.786 108.800 0.047 0.000 2.441 372 G HA2 0.502 4.464 3.960 0.003 0.000 0.243 372 G HA3 0.502 4.464 3.960 0.003 0.000 0.243 372 G C 0.162 175.035 174.900 -0.044 0.000 1.281 372 G CA 0.294 45.383 45.100 -0.018 0.000 0.854 372 G HN 0.780 nan 8.290 nan 0.000 0.560 373 T N -0.839 113.645 114.554 -0.116 0.000 2.883 373 T HA 0.819 5.171 4.350 0.003 0.000 0.296 373 T C -0.666 173.840 174.700 -0.324 0.000 1.117 373 T CA -1.180 60.834 62.100 -0.144 0.000 1.006 373 T CB 2.500 71.317 68.868 -0.086 0.000 1.191 373 T HN 0.499 nan 8.240 nan 0.000 0.508 374 R N 0.895 121.078 120.500 -0.527 0.000 2.626 374 R HA 0.481 4.823 4.340 0.003 0.000 0.274 374 R C -0.684 175.397 176.300 -0.365 0.000 1.031 374 R CA -0.770 54.965 56.100 -0.608 0.000 0.898 374 R CB 1.991 31.556 30.300 -1.226 0.000 1.222 374 R HN 0.714 nan 8.270 nan 0.000 0.455 375 L N 1.656 122.834 121.223 -0.075 0.000 2.475 375 L HA 0.261 4.604 4.340 0.003 0.000 0.253 375 L C 0.963 177.909 176.870 0.127 0.000 1.198 375 L CA -0.858 54.025 54.840 0.071 0.000 0.814 375 L CB 0.264 42.369 42.059 0.077 0.000 1.134 375 L HN 0.320 nan 8.230 nan 0.000 0.478 376 L N 2.817 124.106 121.223 0.109 0.000 2.511 376 L HA 0.135 4.477 4.340 0.003 0.000 0.239 376 L C -0.236 176.615 176.870 -0.031 0.000 1.400 376 L CA 0.558 55.360 54.840 -0.063 0.000 1.226 376 L CB -1.857 40.177 42.059 -0.042 0.000 1.475 376 L HN 0.450 nan 8.230 nan 0.000 0.428 377 F N -0.380 119.763 119.950 0.320 0.000 2.184 377 F HA -0.439 4.091 4.527 0.004 0.000 0.318 377 F C 1.891 177.767 175.800 0.127 0.000 0.994 377 F CA 0.872 59.027 58.000 0.259 0.000 0.913 377 F CB -1.924 37.265 39.000 0.315 0.000 4.133 377 F HN 0.188 nan 8.300 nan 0.000 0.138 378 A N 1.044 124.040 122.820 0.294 0.000 2.225 378 A HA 0.303 4.625 4.320 0.003 0.000 0.215 378 A C 2.302 179.918 177.584 0.053 0.000 1.164 378 A CA 2.797 54.898 52.037 0.106 0.000 0.710 378 A CB -1.455 17.555 19.000 0.017 0.000 0.780 378 A HN 2.398 nan 8.150 nan 0.000 0.473 379 G N -0.103 108.749 108.800 0.087 0.000 5.359 379 G HA2 -0.416 3.546 3.960 0.003 0.000 0.333 379 G HA3 -0.416 3.546 3.960 0.003 0.000 0.333 379 G C 0.332 175.215 174.900 -0.028 0.000 1.365 379 G CA 0.696 45.820 45.100 0.040 0.000 1.008 379 G HN 1.104 nan 8.290 nan 0.000 0.816 380 N N 0.207 118.846 118.700 -0.101 0.000 2.577 380 N HA 0.543 5.285 4.740 0.003 0.000 0.275 380 N C 1.394 176.683 175.510 -0.369 0.000 1.091 380 N CA -0.424 52.492 53.050 -0.224 0.000 0.843 380 N CB 0.742 39.110 38.487 -0.198 0.000 1.295 380 N HN 0.317 nan 8.380 nan 0.000 0.530 381 L N 1.566 122.476 121.223 -0.522 0.000 2.051 381 L HA -0.229 4.113 4.340 0.003 0.000 0.214 381 L C 2.611 178.725 176.870 -1.261 0.000 1.076 381 L CA 1.928 56.278 54.840 -0.817 0.000 0.758 381 L CB -0.657 40.852 42.059 -0.917 0.000 0.890 381 L HN 0.711 nan 8.230 nan 0.000 0.433 382 T N -2.957 110.818 114.554 -1.300 0.000 2.977 382 T HA -0.188 4.164 4.350 0.003 0.000 0.271 382 T C 1.694 176.108 174.700 -0.477 0.000 1.105 382 T CA 0.890 62.344 62.100 -1.077 0.000 1.116 382 T CB -0.289 68.046 68.868 -0.889 0.000 0.878 382 T HN 0.367 nan 8.240 nan 0.000 0.509 383 R N 0.391 120.665 120.500 -0.377 0.000 2.393 383 R HA 0.247 4.589 4.340 0.003 0.000 0.244 383 R C 0.339 176.571 176.300 -0.113 0.000 0.920 383 R CA -0.224 55.770 56.100 -0.178 0.000 1.076 383 R CB 0.286 30.506 30.300 -0.134 0.000 1.119 383 R HN 0.409 nan 8.270 nan 0.000 0.524 384 Q N 1.193 120.897 119.800 -0.161 0.000 2.293 384 Q HA 0.115 4.457 4.340 0.003 0.000 0.251 384 Q C -1.573 174.456 176.000 0.049 0.000 0.930 384 Q CA -1.777 54.008 55.803 -0.030 0.000 0.893 384 Q CB 1.163 29.901 28.738 0.000 0.000 1.215 384 Q HN -0.034 nan 8.270 nan 0.000 0.425 385 P HA -0.211 nan 4.420 nan 0.000 0.216 385 P C 1.056 178.477 177.300 0.202 0.000 1.150 385 P CA 1.665 64.856 63.100 0.153 0.000 0.843 385 P CB -0.196 31.582 31.700 0.130 0.000 0.787 386 Y N -2.817 117.558 120.300 0.124 0.000 2.616 386 Y HA 0.150 4.702 4.550 0.003 0.000 0.296 386 Y C 1.572 177.537 175.900 0.110 0.000 1.154 386 Y CA 0.121 58.277 58.100 0.093 0.000 1.325 386 Y CB -1.459 37.028 38.460 0.045 0.000 1.007 386 Y HN -0.247 nan 8.280 nan 0.000 0.542 387 F N 0.559 120.255 119.950 -0.423 0.000 2.765 387 F HA 0.076 4.605 4.527 0.004 0.000 0.302 387 F C 2.524 178.302 175.800 -0.036 0.000 1.111 387 F CA 0.080 57.860 58.000 -0.367 0.000 1.359 387 F CB -0.453 38.231 39.000 -0.527 0.000 1.097 387 F HN 0.299 nan 8.300 nan 0.000 0.577 388 H N 0.387 119.497 119.070 0.068 0.000 2.357 388 H HA -0.178 4.380 4.556 0.003 0.000 0.296 388 H C 0.801 176.171 175.328 0.071 0.000 1.108 388 H CA 2.247 58.342 56.048 0.077 0.000 1.273 388 H CB 0.215 30.008 29.762 0.052 0.000 1.367 388 H HN 0.194 nan 8.280 nan 0.000 0.498 389 D N 0.025 120.561 120.400 0.227 0.000 2.469 389 D HA 0.104 4.746 4.640 0.003 0.000 0.213 389 D C 0.200 176.530 176.300 0.051 0.000 1.135 389 D CA -0.131 53.956 54.000 0.145 0.000 0.834 389 D CB 1.001 41.896 40.800 0.158 0.000 1.009 389 D HN 0.021 nan 8.370 nan 0.000 0.507 390 V N 1.647 121.563 119.914 0.004 0.000 2.763 390 V HA -0.060 4.062 4.120 0.003 0.000 0.306 390 V C 0.745 176.900 176.094 0.101 0.000 1.059 390 V CA -0.023 62.240 62.300 -0.061 0.000 1.138 390 V CB 0.987 32.531 31.823 -0.466 0.000 0.940 390 V HN -0.040 nan 8.190 nan 0.000 0.489 391 K N 5.158 125.590 120.400 0.054 0.000 2.276 391 K HA 0.450 4.772 4.320 0.003 0.000 0.285 391 K C -0.952 175.749 176.600 0.168 0.000 1.062 391 K CA -0.379 55.929 56.287 0.035 0.000 0.918 391 K CB 0.467 32.965 32.500 -0.003 0.000 1.055 391 K HN 0.702 nan 8.250 nan 0.000 0.477 392 Y N 0.221 120.578 120.300 0.095 0.000 2.705 392 Y HA 0.572 5.124 4.550 0.004 0.000 0.332 392 Y C -1.356 174.627 175.900 0.138 0.000 1.221 392 Y CA -1.441 56.757 58.100 0.163 0.000 1.059 392 Y CB 1.176 39.902 38.460 0.443 0.000 1.298 392 Y HN 0.344 nan 8.280 nan 0.000 0.459 393 R N 0.951 121.662 120.500 0.351 0.000 2.744 393 R HA 0.742 5.084 4.340 0.003 0.000 0.279 393 R C -1.972 174.552 176.300 0.372 0.000 0.977 393 R CA -1.365 54.862 56.100 0.212 0.000 0.906 393 R CB 2.923 33.269 30.300 0.077 0.000 1.197 393 R HN 0.702 nan 8.270 nan 0.000 0.463 394 V N 3.077 123.154 119.914 0.273 0.000 2.482 394 V HA 0.370 4.492 4.120 0.003 0.000 0.295 394 V C -1.073 175.094 176.094 0.122 0.000 1.026 394 V CA -0.591 61.862 62.300 0.255 0.000 0.856 394 V CB 1.928 33.905 31.823 0.256 0.000 1.001 394 V HN 0.476 nan 8.190 nan 0.000 0.424 395 V N 8.281 128.249 119.914 0.090 0.000 2.364 395 V HA 0.870 4.992 4.120 0.003 0.000 0.272 395 V C 1.070 177.186 176.094 0.036 0.000 1.036 395 V CA 1.003 63.329 62.300 0.043 0.000 0.880 395 V CB 0.226 32.059 31.823 0.017 0.000 0.991 395 V HN 1.662 nan 8.190 nan 0.000 0.460 396 G N 5.145 113.961 108.800 0.026 0.000 2.568 396 G HA2 -0.101 3.861 3.960 0.003 0.000 0.222 396 G HA3 -0.101 3.861 3.960 0.003 0.000 0.222 396 G C -0.500 174.412 174.900 0.020 0.000 1.321 396 G CA -0.062 45.050 45.100 0.019 0.000 0.893 396 G HN 0.792 nan 8.290 nan 0.000 0.569 397 E N -0.184 120.024 120.200 0.013 0.000 2.249 397 E HA 0.638 4.990 4.350 0.003 0.000 0.263 397 E C 0.149 176.750 176.600 0.001 0.000 0.950 397 E CA -1.020 55.384 56.400 0.006 0.000 0.827 397 E CB 1.462 31.163 29.700 0.002 0.000 1.220 397 E HN 0.626 nan 8.360 nan 0.000 0.411 398 L N 1.575 122.789 121.223 -0.014 0.000 3.108 398 L HA 0.151 4.493 4.340 0.003 0.000 0.251 398 L C 1.052 177.908 176.870 -0.024 0.000 1.315 398 L CA -0.124 54.698 54.840 -0.030 0.000 1.048 398 L CB -0.061 41.953 42.059 -0.075 0.000 1.432 398 L HN 0.505 nan 8.230 nan 0.000 0.543 399 T N -0.415 114.132 114.554 -0.010 0.000 2.635 399 T HA -0.228 4.124 4.350 0.003 0.000 0.267 399 T C 1.641 176.342 174.700 0.003 0.000 1.040 399 T CA 2.123 64.221 62.100 -0.004 0.000 1.156 399 T CB -0.166 68.702 68.868 0.000 0.000 0.863 399 T HN 0.520 nan 8.240 nan 0.000 0.430 400 N N 0.060 118.762 118.700 0.003 0.000 2.244 400 N HA -0.085 4.657 4.740 0.003 0.000 0.183 400 N C 1.930 177.457 175.510 0.029 0.000 1.016 400 N CA 1.294 54.352 53.050 0.013 0.000 0.866 400 N CB -0.115 38.372 38.487 0.000 0.000 0.980 400 N HN 0.317 nan 8.380 nan 0.000 0.430 401 T N 0.890 115.450 114.554 0.010 0.000 2.708 401 T HA -0.120 4.232 4.350 0.003 0.000 0.266 401 T C 1.196 175.896 174.700 -0.001 0.000 1.037 401 T CA 1.038 63.139 62.100 0.002 0.000 1.146 401 T CB -0.256 68.581 68.868 -0.052 0.000 0.865 401 T HN 0.195 nan 8.240 nan 0.000 0.435 402 D N 0.625 121.017 120.400 -0.013 0.000 2.144 402 D HA -0.060 4.582 4.640 0.003 0.000 0.199 402 D C 2.299 178.614 176.300 0.024 0.000 0.984 402 D CA 0.799 54.794 54.000 -0.008 0.000 0.834 402 D CB -0.223 40.568 40.800 -0.014 0.000 0.955 402 D HN 0.268 nan 8.370 nan 0.000 0.465 403 R N 0.432 120.954 120.500 0.037 0.000 2.096 403 R HA -0.067 4.275 4.340 0.003 0.000 0.235 403 R C 2.450 178.806 176.300 0.094 0.000 1.127 403 R CA 0.677 56.814 56.100 0.062 0.000 0.968 403 R CB -0.147 30.189 30.300 0.060 0.000 0.861 403 R HN 0.185 nan 8.270 nan 0.000 0.440 404 I N 0.371 121.003 120.570 0.104 0.000 2.252 404 I HA -0.296 3.876 4.170 0.003 0.000 0.245 404 I C 2.667 178.846 176.117 0.103 0.000 1.102 404 I CA 1.069 62.452 61.300 0.139 0.000 1.385 404 I CB -0.215 37.883 38.000 0.163 0.000 1.064 404 I HN 0.318 nan 8.210 nan 0.000 0.414 405 M N 0.759 120.399 119.600 0.066 0.000 2.149 405 M HA -0.223 4.259 4.480 0.003 0.000 0.261 405 M C 1.728 178.063 176.300 0.059 0.000 1.064 405 M CA 1.934 57.263 55.300 0.048 0.000 1.102 405 M CB -0.155 32.451 32.600 0.009 0.000 1.369 405 M HN 0.259 nan 8.290 nan 0.000 0.408 406 N N -0.674 118.064 118.700 0.063 0.000 2.387 406 N HA -0.026 4.716 4.740 0.003 0.000 0.176 406 N C 1.217 176.785 175.510 0.096 0.000 1.022 406 N CA 0.900 53.990 53.050 0.066 0.000 0.883 406 N CB 0.108 38.627 38.487 0.054 0.000 1.019 406 N HN 0.492 nan 8.380 nan 0.000 0.435 407 Q N -0.034 119.841 119.800 0.125 0.000 2.246 407 Q HA 0.222 4.564 4.340 0.003 0.000 0.222 407 Q C -0.013 176.134 176.000 0.245 0.000 0.851 407 Q CA 0.237 56.143 55.803 0.171 0.000 0.945 407 Q CB 0.998 29.829 28.738 0.155 0.000 1.122 407 Q HN 0.133 nan 8.270 nan 0.000 0.508 408 T N 1.799 116.483 114.554 0.217 0.000 2.943 408 T HA 0.654 5.006 4.350 0.003 0.000 0.284 408 T C -0.240 174.633 174.700 0.289 0.000 1.015 408 T CA -0.408 61.812 62.100 0.201 0.000 1.042 408 T CB 0.735 69.668 68.868 0.109 0.000 1.055 408 T HN 0.171 nan 8.240 nan 0.000 0.500 409 F N -1.004 118.976 119.950 0.050 0.000 2.807 409 F HA 0.738 5.267 4.527 0.003 0.000 0.316 409 F C -2.361 173.526 175.800 0.145 0.000 1.162 409 F CA -1.590 56.440 58.000 0.050 0.000 0.910 409 F CB 1.107 40.108 39.000 0.003 0.000 1.314 409 F HN 0.737 nan 8.300 nan 0.000 0.454 410 W N 3.047 124.347 121.300 0.000 0.000 3.031 410 W HA 0.834 5.495 4.660 0.003 0.000 0.337 410 W C -1.612 175.016 176.519 0.181 0.000 1.187 410 W CA -1.366 55.940 57.345 -0.065 0.000 1.166 410 W CB 0.852 30.270 29.460 -0.070 0.000 1.437 410 W HN 0.981 nan 8.180 nan 0.000 0.551 411 I N -0.472 120.363 120.570 0.440 0.000 3.516 411 I HA 0.961 5.133 4.170 0.003 0.000 0.302 411 I C -0.070 176.302 176.117 0.425 0.000 1.143 411 I CA -1.388 60.106 61.300 0.323 0.000 1.003 411 I CB 1.590 39.780 38.000 0.318 0.000 1.347 411 I HN 0.511 nan 8.210 nan 0.000 0.486 412 G N 1.213 110.183 108.800 0.283 0.000 2.322 412 G HA2 0.560 4.522 3.960 0.003 0.000 0.309 412 G HA3 0.560 4.522 3.960 0.003 0.000 0.309 412 G C -0.415 174.624 174.900 0.233 0.000 1.121 412 G CA -0.332 44.961 45.100 0.321 0.000 0.886 412 G HN 0.672 nan 8.290 nan 0.000 0.447 413 I N 0.015 120.748 120.570 0.272 0.000 3.813 413 I HA 0.270 4.442 4.170 0.003 0.000 0.323 413 I C 0.202 176.406 176.117 0.145 0.000 1.536 413 I CA -1.780 59.617 61.300 0.162 0.000 1.083 413 I CB -0.960 37.180 38.000 0.234 0.000 1.265 413 I HN 0.501 nan 8.210 nan 0.000 0.507 414 Y N -0.218 120.070 120.300 -0.021 0.000 2.357 414 Y HA 0.548 5.100 4.550 0.004 0.000 0.340 414 Y C -1.501 174.341 175.900 -0.097 0.000 1.260 414 Y CA -1.899 56.141 58.100 -0.100 0.000 1.425 414 Y CB -0.255 38.087 38.460 -0.198 0.000 1.326 414 Y HN -0.165 nan 8.280 nan 0.000 0.580 415 P HA -0.181 nan 4.420 nan 0.000 0.219 415 P C 1.257 178.340 177.300 -0.361 0.000 1.145 415 P CA 2.433 65.401 63.100 -0.219 0.000 0.813 415 P CB -0.106 31.456 31.700 -0.231 0.000 0.771 416 G N -2.174 106.153 108.800 -0.788 0.000 2.920 416 G HA2 0.079 4.041 3.960 0.003 0.000 0.208 416 G HA3 0.079 4.041 3.960 0.003 0.000 0.208 416 G C 0.079 174.548 174.900 -0.718 0.000 1.159 416 G CA 0.073 44.773 45.100 -0.667 0.000 0.784 416 G HN 0.138 nan 8.290 nan 0.000 0.535 417 L N 1.903 122.692 121.223 -0.723 0.000 2.313 417 L HA 0.435 4.777 4.340 0.003 0.000 0.283 417 L C 0.800 177.589 176.870 -0.135 0.000 1.013 417 L CA -0.772 53.753 54.840 -0.525 0.000 0.816 417 L CB 1.504 43.282 42.059 -0.469 0.000 1.236 417 L HN 0.115 nan 8.230 nan 0.000 0.419 418 T N -1.610 113.041 114.554 0.161 0.000 2.862 418 T HA 0.255 4.607 4.350 0.003 0.000 0.276 418 T C 1.172 175.917 174.700 0.074 0.000 0.974 418 T CA -0.233 61.928 62.100 0.103 0.000 0.966 418 T CB 0.638 69.540 68.868 0.056 0.000 1.072 418 T HN 0.518 nan 8.240 nan 0.000 0.538 419 H N -0.144 118.816 119.070 -0.184 0.000 2.456 419 H HA 0.055 4.613 4.556 0.003 0.000 0.296 419 H C 1.642 176.898 175.328 -0.120 0.000 1.079 419 H CA 1.571 57.488 56.048 -0.219 0.000 1.322 419 H CB -0.479 29.064 29.762 -0.364 0.000 1.388 419 H HN 0.726 nan 8.280 nan 0.000 0.538 420 D N -1.064 119.269 120.400 -0.112 0.000 2.178 420 D HA -0.103 4.539 4.640 0.003 0.000 0.202 420 D C 1.965 177.797 176.300 -0.780 0.000 0.974 420 D CA 0.794 54.627 54.000 -0.278 0.000 0.841 420 D CB 0.050 40.718 40.800 -0.220 0.000 0.953 420 D HN 0.488 nan 8.370 nan 0.000 0.478 421 H N 0.053 118.626 119.070 -0.829 0.000 2.299 421 H HA 0.002 4.561 4.556 0.004 0.000 0.302 421 H C 2.297 177.475 175.328 -0.251 0.000 1.078 421 H CA 0.835 56.386 56.048 -0.829 0.000 1.323 421 H CB -0.370 29.117 29.762 -0.459 0.000 1.381 421 H HN 0.175 nan 8.280 nan 0.000 0.498 422 L N 0.497 121.716 121.223 -0.008 0.000 2.017 422 L HA -0.180 4.162 4.340 0.003 0.000 0.208 422 L C 2.250 179.140 176.870 0.034 0.000 1.073 422 L CA 1.132 55.982 54.840 0.017 0.000 0.745 422 L CB -0.416 41.663 42.059 0.034 0.000 0.894 422 L HN 0.138 nan 8.230 nan 0.000 0.432 423 D N -0.633 119.819 120.400 0.087 0.000 2.123 423 D HA -0.247 4.395 4.640 0.003 0.000 0.196 423 D C 1.918 178.289 176.300 0.119 0.000 0.992 423 D CA 1.352 55.407 54.000 0.090 0.000 0.833 423 D CB -0.200 40.686 40.800 0.143 0.000 0.954 423 D HN 0.333 nan 8.370 nan 0.000 0.455 424 Y N 1.457 121.799 120.300 0.069 0.000 2.181 424 Y HA -0.208 4.344 4.550 0.003 0.000 0.288 424 Y C 2.187 178.184 175.900 0.162 0.000 1.146 424 Y CA 1.047 59.250 58.100 0.173 0.000 1.164 424 Y CB -0.405 38.273 38.460 0.364 0.000 0.982 424 Y HN -0.209 nan 8.280 nan 0.000 0.515 425 V N -0.779 119.168 119.914 0.055 0.000 2.295 425 V HA -0.319 3.803 4.120 0.003 0.000 0.246 425 V C 2.415 178.557 176.094 0.081 0.000 1.049 425 V CA 1.837 64.161 62.300 0.039 0.000 1.024 425 V CB -0.914 30.980 31.823 0.118 0.000 0.648 425 V HN 0.357 nan 8.190 nan 0.000 0.447 426 V N 0.983 120.903 119.914 0.010 0.000 2.392 426 V HA -0.260 3.862 4.120 0.003 0.000 0.249 426 V C 2.730 178.877 176.094 0.089 0.000 1.059 426 V CA 2.406 64.711 62.300 0.008 0.000 1.051 426 V CB -0.809 30.953 31.823 -0.100 0.000 0.658 426 V HN 0.799 nan 8.190 nan 0.000 0.455 427 S N -0.692 115.023 115.700 0.025 0.000 2.402 427 S HA -0.184 4.288 4.470 0.003 0.000 0.229 427 S C 1.970 176.605 174.600 0.058 0.000 1.021 427 S CA 0.908 59.129 58.200 0.036 0.000 0.974 427 S CB -0.282 62.925 63.200 0.012 0.000 0.800 427 S HN 0.447 nan 8.310 nan 0.000 0.484 428 K N 0.522 120.917 120.400 -0.008 0.000 2.103 428 K HA 0.171 4.493 4.320 0.003 0.000 0.204 428 K C 1.604 178.344 176.600 0.232 0.000 1.052 428 K CA 0.768 57.098 56.287 0.073 0.000 0.945 428 K CB -0.690 31.736 32.500 -0.124 0.000 0.722 428 K HN 0.481 nan 8.250 nan 0.000 0.443 429 F N 1.892 121.904 119.950 0.103 0.000 2.146 429 F HA -0.109 4.420 4.527 0.003 0.000 0.298 429 F C 2.276 178.214 175.800 0.231 0.000 1.096 429 F CA 1.301 59.397 58.000 0.159 0.000 1.275 429 F CB -0.110 39.012 39.000 0.204 0.000 1.008 429 F HN 0.128 nan 8.300 nan 0.000 0.480 430 E N -0.253 120.175 120.200 0.381 0.000 2.077 430 E HA -0.260 4.092 4.350 0.003 0.000 0.193 430 E C 2.122 178.857 176.600 0.224 0.000 0.989 430 E CA 1.312 57.894 56.400 0.303 0.000 0.800 430 E CB -0.262 29.560 29.700 0.204 0.000 0.746 430 E HN 0.458 nan 8.360 nan 0.000 0.452 431 E N 0.122 120.433 120.200 0.185 0.000 2.153 431 E HA -0.208 4.144 4.350 0.003 0.000 0.194 431 E C 1.787 178.376 176.600 -0.018 0.000 0.988 431 E CA 0.686 57.178 56.400 0.153 0.000 0.811 431 E CB -0.066 29.765 29.700 0.219 0.000 0.746 431 E HN 0.208 nan 8.360 nan 0.000 0.466 432 F N -0.004 119.737 119.950 -0.348 0.000 2.113 432 F HA -0.102 4.427 4.527 0.003 0.000 0.297 432 F C 1.292 176.643 175.800 -0.747 0.000 1.103 432 F CA 1.183 58.641 58.000 -0.904 0.000 1.248 432 F CB -0.084 38.152 39.000 -1.273 0.000 0.999 432 F HN -0.023 nan 8.300 nan 0.000 0.475 433 F N 0.919 120.749 119.950 -0.200 0.000 2.731 433 F HA 0.315 4.844 4.527 0.003 0.000 0.304 433 F C 1.761 177.414 175.800 -0.245 0.000 1.133 433 F CA 0.252 58.013 58.000 -0.398 0.000 1.380 433 F CB -0.619 38.207 39.000 -0.290 0.000 1.079 433 F HN 0.131 nan 8.300 nan 0.000 0.550 434 G N 0.738 109.517 108.800 -0.036 0.000 2.225 434 G HA2 -0.320 3.642 3.960 0.003 0.000 0.267 434 G HA3 -0.320 3.642 3.960 0.003 0.000 0.267 434 G C 1.007 176.043 174.900 0.226 0.000 1.024 434 G CA 0.483 45.619 45.100 0.060 0.000 0.784 434 G HN 0.489 nan 8.290 nan 0.000 0.507 435 L N 0.204 121.581 121.223 0.258 0.000 2.554 435 L HA 0.062 4.404 4.340 0.003 0.000 0.226 435 L C 2.187 179.175 176.870 0.196 0.000 1.137 435 L CA 0.817 55.808 54.840 0.251 0.000 0.863 435 L CB -0.254 41.971 42.059 0.275 0.000 0.985 435 L HN 0.486 nan 8.230 nan 0.000 0.451 436 N N -0.341 118.487 118.700 0.213 0.000 2.449 436 N HA -0.029 4.713 4.740 0.003 0.000 0.191 436 N C 0.020 175.427 175.510 -0.172 0.000 1.161 436 N CA 0.322 53.395 53.050 0.037 0.000 0.863 436 N CB 0.051 38.547 38.487 0.015 0.000 0.980 436 N HN 0.145 nan 8.380 nan 0.000 0.458 437 F N 0.000 119.975 119.950 0.041 0.000 2.286 437 F HA 0.000 4.531 4.527 0.006 0.000 0.279 437 F CA 0.000 58.018 58.000 0.030 0.000 1.383 437 F CB 0.000 39.010 39.000 0.017 0.000 1.145 437 F HN 0.000 nan 8.300 nan 0.000 0.574