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 1zvv_1_G DATA FIRST_RESID 1 DATA SEQUENCE MNVTIYDVAR EASVSMATVS RVVNGNPNVK PSTRKKVLET IEXXXYRPNA DATA SEQUENCE VARGLASKKT TTVGVIIPDI SNIFYAELAR GIEDIASMYK YNIILSNSDQ DATA SEQUENCE NQDKQLHLLN NMLGKQVDGI IFMSGNVTEE HVEELKKSPV PVVLAASIES DATA SEQUENCE TNQIPSVTID YEQAAFDAVQ SLIDSGHKNI AFVSGTLEEP INHAKKVKGY DATA SEQUENCE KRALTESGLP VRDSYIVEGD YTYDSGIEAV EKLLEEDEKP TAIFVGTDEM DATA SEQUENCE ALGVIHGAQD RGLNVPNDLE IIGFDNTRLS TMVRPQLTSV VQPMYDIGAV DATA SEQUENCE AMRLLTKYMN KETVDSSIVE LPHRIEFRQS TK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 N N 3.721 122.417 118.700 -0.007 0.000 2.814 2 N HA 0.104 4.844 4.740 0.000 0.000 0.304 2 N C 0.135 175.661 175.510 0.027 0.000 1.211 2 N CA 0.481 53.537 53.050 0.010 0.000 1.158 2 N CB 0.225 38.728 38.487 0.027 0.000 1.458 2 N HN 0.394 nan 8.380 nan 0.000 0.519 3 V N -0.450 119.465 119.914 0.003 0.000 2.052 3 V HA 0.084 4.204 4.120 0.000 0.000 0.281 3 V C 1.089 177.289 176.094 0.177 0.000 1.668 3 V CA -0.812 61.523 62.300 0.057 0.000 1.621 3 V CB -0.690 31.095 31.823 -0.063 0.000 1.488 3 V HN 0.253 nan 8.190 nan 0.000 0.513 4 T N 2.100 116.754 114.554 0.166 0.000 2.905 4 T HA 0.039 4.389 4.350 0.000 0.000 0.299 4 T C 1.098 175.967 174.700 0.282 0.000 1.024 4 T CA 0.613 62.847 62.100 0.223 0.000 1.151 4 T CB 0.225 69.246 68.868 0.255 0.000 0.987 4 T HN 0.695 nan 8.240 nan 0.000 0.535 5 I N 4.830 125.584 120.570 0.307 0.000 2.953 5 I HA -0.096 4.074 4.170 0.000 0.000 0.271 5 I C 1.418 177.603 176.117 0.115 0.000 1.286 5 I CA 1.181 62.567 61.300 0.142 0.000 1.449 5 I CB -0.231 37.823 38.000 0.091 0.000 1.086 5 I HN 0.936 nan 8.210 nan 0.000 0.483 6 Y N 0.825 121.150 120.300 0.043 0.000 2.337 6 Y HA -0.197 4.353 4.550 0.000 0.000 0.293 6 Y C 2.031 177.942 175.900 0.019 0.000 1.123 6 Y CA 1.046 59.158 58.100 0.020 0.000 1.201 6 Y CB 0.017 38.493 38.460 0.027 0.000 1.011 6 Y HN 0.218 nan 8.280 nan 0.000 0.545 7 D N -0.009 120.301 120.400 -0.149 0.000 2.178 7 D HA -0.160 4.480 4.640 0.000 0.000 0.201 7 D C 2.181 178.378 176.300 -0.173 0.000 0.980 7 D CA 1.424 55.282 54.000 -0.237 0.000 0.842 7 D CB -0.007 40.761 40.800 -0.055 0.000 0.948 7 D HN 0.329 nan 8.370 nan 0.000 0.472 8 V N 1.193 121.046 119.914 -0.101 0.000 2.719 8 V HA -0.078 4.042 4.120 0.000 0.000 0.252 8 V C 2.450 178.485 176.094 -0.099 0.000 1.065 8 V CA 1.271 63.507 62.300 -0.107 0.000 1.086 8 V CB -0.445 31.277 31.823 -0.169 0.000 0.700 8 V HN 0.133 nan 8.190 nan 0.000 0.467 9 A N -0.382 122.390 122.820 -0.079 0.000 2.015 9 A HA -0.115 4.205 4.320 0.000 0.000 0.219 9 A C 2.389 179.938 177.584 -0.058 0.000 1.163 9 A CA 1.107 53.128 52.037 -0.026 0.000 0.646 9 A CB -0.287 18.767 19.000 0.089 0.000 0.806 9 A HN 0.349 nan 8.150 nan 0.000 0.448 10 R N -0.450 119.952 120.500 -0.162 0.000 2.052 10 R HA -0.007 4.333 4.340 0.000 0.000 0.224 10 R C 1.789 178.028 176.300 -0.101 0.000 1.165 10 R CA 1.435 57.437 56.100 -0.164 0.000 0.939 10 R CB -0.856 29.260 30.300 -0.308 0.000 0.834 10 R HN 0.458 nan 8.270 nan 0.000 0.435 11 E N 0.304 120.440 120.200 -0.108 0.000 2.463 11 E HA -0.033 4.317 4.350 0.000 0.000 0.201 11 E C 0.988 177.557 176.600 -0.052 0.000 1.045 11 E CA 0.832 57.190 56.400 -0.070 0.000 0.872 11 E CB 0.124 29.785 29.700 -0.064 0.000 0.797 11 E HN 0.369 nan 8.360 nan 0.000 0.538 12 A N -1.140 121.647 122.820 -0.054 0.000 2.382 12 A HA 0.241 4.561 4.320 0.000 0.000 0.228 12 A C 1.136 178.701 177.584 -0.032 0.000 1.217 12 A CA 0.658 52.669 52.037 -0.042 0.000 0.923 12 A CB 0.163 19.133 19.000 -0.050 0.000 0.979 12 A HN 0.076 nan 8.150 nan 0.000 0.515 13 S N -1.294 114.387 115.700 -0.031 0.000 3.380 13 S HA -0.186 4.284 4.470 0.000 0.000 0.300 13 S C 0.468 175.061 174.600 -0.011 0.000 1.255 13 S CA 1.017 59.206 58.200 -0.018 0.000 0.963 13 S CB -2.483 60.708 63.200 -0.015 0.000 1.106 13 S HN 1.868 nan 8.310 nan 0.000 0.629 14 V N -1.453 118.452 119.914 -0.015 0.000 3.345 14 V HA 0.940 5.060 4.120 0.000 0.000 0.308 14 V C 0.712 176.806 176.094 0.000 0.000 1.168 14 V CA -0.074 62.219 62.300 -0.011 0.000 1.024 14 V CB 1.326 33.136 31.823 -0.021 0.000 1.211 14 V HN 0.488 nan 8.190 nan 0.000 0.461 15 S N -0.451 115.249 115.700 0.001 0.000 2.646 15 S HA 0.442 4.912 4.470 0.000 0.000 0.276 15 S C 0.923 175.529 174.600 0.009 0.000 1.222 15 S CA -0.632 57.576 58.200 0.012 0.000 1.014 15 S CB 1.045 64.250 63.200 0.008 0.000 0.991 15 S HN 0.735 nan 8.310 nan 0.000 0.533 16 M N 2.617 122.232 119.600 0.026 0.000 2.059 16 M HA -0.095 4.385 4.480 0.000 0.000 0.259 16 M C 2.482 178.782 176.300 0.001 0.000 1.072 16 M CA 1.969 57.283 55.300 0.022 0.000 1.117 16 M CB -1.192 31.433 32.600 0.042 0.000 1.320 16 M HN 0.897 nan 8.290 nan 0.000 0.408 17 A N 0.340 123.162 122.820 0.004 0.000 1.903 17 A HA -0.225 4.095 4.320 0.000 0.000 0.219 17 A C 2.174 179.753 177.584 -0.009 0.000 1.191 17 A CA 2.672 54.708 52.037 -0.001 0.000 0.638 17 A CB -1.442 17.558 19.000 0.001 0.000 0.823 17 A HN 0.544 nan 8.150 nan 0.000 0.451 18 T N -0.243 114.305 114.554 -0.010 0.000 2.665 18 T HA -0.161 4.189 4.350 0.000 0.000 0.268 18 T C 1.837 176.521 174.700 -0.028 0.000 1.035 18 T CA 1.786 63.876 62.100 -0.016 0.000 1.151 18 T CB -0.606 68.252 68.868 -0.015 0.000 0.862 18 T HN 0.214 nan 8.240 nan 0.000 0.438 19 V N 1.474 121.364 119.914 -0.040 0.000 2.490 19 V HA -0.133 3.987 4.120 0.000 0.000 0.250 19 V C 2.529 178.584 176.094 -0.065 0.000 1.061 19 V CA 1.467 63.725 62.300 -0.070 0.000 1.064 19 V CB -0.829 30.930 31.823 -0.106 0.000 0.670 19 V HN 0.414 nan 8.190 nan 0.000 0.461 20 S N -0.484 115.192 115.700 -0.039 0.000 2.571 20 S HA -0.091 4.379 4.470 0.000 0.000 0.245 20 S C 1.619 176.208 174.600 -0.018 0.000 0.976 20 S CA 1.070 59.257 58.200 -0.023 0.000 0.954 20 S CB -0.290 62.906 63.200 -0.007 0.000 0.756 20 S HN 0.612 nan 8.310 nan 0.000 0.535 21 R N -0.135 120.351 120.500 -0.023 0.000 2.565 21 R HA 0.155 4.495 4.340 0.000 0.000 0.347 21 R C 1.513 177.801 176.300 -0.021 0.000 1.010 21 R CA 0.157 56.248 56.100 -0.016 0.000 1.126 21 R CB 0.472 30.766 30.300 -0.011 0.000 1.331 21 R HN 0.381 nan 8.270 nan 0.000 0.552 22 V N -3.411 116.482 119.914 -0.035 0.000 2.500 22 V HA 0.047 4.167 4.120 0.000 0.000 0.243 22 V C 1.627 177.704 176.094 -0.027 0.000 1.039 22 V CA 0.819 63.097 62.300 -0.038 0.000 1.053 22 V CB -0.040 31.746 31.823 -0.062 0.000 0.695 22 V HN -0.047 nan 8.190 nan 0.000 0.463 23 V N 1.144 121.043 119.914 -0.026 0.000 3.174 23 V HA 0.028 4.148 4.120 0.000 0.000 0.254 23 V C 2.201 178.297 176.094 0.003 0.000 1.120 23 V CA 1.626 63.924 62.300 -0.002 0.000 1.114 23 V CB -0.958 30.877 31.823 0.021 0.000 0.756 23 V HN 0.575 nan 8.190 nan 0.000 0.467 24 N N 0.500 119.199 118.700 -0.002 0.000 2.178 24 N HA 0.184 4.924 4.740 0.000 0.000 0.189 24 N C 1.023 176.533 175.510 0.001 0.000 1.048 24 N CA 1.014 54.065 53.050 0.002 0.000 0.855 24 N CB 0.127 38.614 38.487 0.001 0.000 1.028 24 N HN 0.499 nan 8.380 nan 0.000 0.441 25 G N -0.655 108.143 108.800 -0.003 0.000 2.766 25 G HA2 -0.139 3.821 3.960 0.000 0.000 0.208 25 G HA3 -0.139 3.821 3.960 0.000 0.000 0.208 25 G C 0.163 175.062 174.900 -0.001 0.000 0.991 25 G CA 0.150 45.248 45.100 -0.002 0.000 1.212 25 G HN 0.462 nan 8.290 nan 0.000 0.617 26 N N -0.008 118.690 118.700 -0.004 0.000 2.586 26 N HA 0.440 5.180 4.740 0.000 0.000 0.191 26 N C 0.768 176.277 175.510 -0.001 0.000 1.085 26 N CA 2.329 55.377 53.050 -0.003 0.000 0.921 26 N CB -1.151 nan 38.487 nan 0.000 0.954 26 N HN 2.202 nan 8.380 nan 0.000 0.448 27 P HA -0.222 nan 4.420 nan 0.000 0.156 27 P C 0.549 177.849 177.300 -0.001 0.000 0.496 27 P CA 2.522 65.623 63.100 0.000 0.000 0.656 27 P CB -2.324 nan 31.700 nan 0.000 0.370 28 N N -0.980 117.719 118.700 -0.002 0.000 3.194 28 N HA 0.541 5.281 4.740 0.000 0.000 0.271 28 N C -0.554 174.954 175.510 -0.004 0.000 1.308 28 N CA 0.490 53.538 53.050 -0.002 0.000 1.042 28 N CB 1.064 nan 38.487 nan 0.000 1.310 28 N HN 0.505 nan 8.380 nan 0.000 0.502 29 V N 0.930 120.841 119.914 -0.005 0.000 2.524 29 V HA 0.351 4.471 4.120 0.000 0.000 0.297 29 V C 0.112 176.202 176.094 -0.006 0.000 1.035 29 V CA -1.126 61.170 62.300 -0.007 0.000 0.867 29 V CB 1.625 33.442 31.823 -0.009 0.000 1.004 29 V HN 0.715 nan 8.190 nan 0.000 0.426 30 K N 6.186 126.582 120.400 -0.007 0.000 2.379 30 K HA 0.231 4.551 4.320 0.000 0.000 0.284 30 K C -1.678 174.918 176.600 -0.007 0.000 1.044 30 K CA -1.278 55.005 56.287 -0.006 0.000 0.974 30 K CB 1.361 33.858 32.500 -0.006 0.000 0.962 30 K HN 0.279 nan 8.250 nan 0.000 0.474 31 P HA -0.291 nan 4.420 nan 0.000 0.218 31 P C 1.027 178.323 177.300 -0.008 0.000 1.150 31 P CA 1.628 64.724 63.100 -0.007 0.000 0.841 31 P CB 0.139 31.836 31.700 -0.005 0.000 0.784 32 S N -0.622 115.073 115.700 -0.007 0.000 2.378 32 S HA -0.250 4.220 4.470 0.000 0.000 0.221 32 S C 2.073 176.667 174.600 -0.010 0.000 1.037 32 S CA 2.659 60.854 58.200 -0.008 0.000 1.069 32 S CB -2.259 60.937 63.200 -0.007 0.000 1.006 32 S HN 0.311 nan 8.310 nan 0.000 0.423 33 T N 0.696 115.243 114.554 -0.011 0.000 2.759 33 T HA -0.160 4.190 4.350 0.000 0.000 0.269 33 T C 1.933 176.623 174.700 -0.018 0.000 1.042 33 T CA 1.370 63.461 62.100 -0.014 0.000 1.140 33 T CB -0.639 68.221 68.868 -0.013 0.000 0.864 33 T HN 0.553 nan 8.240 nan 0.000 0.455 34 R N 1.447 121.937 120.500 -0.016 0.000 2.113 34 R HA -0.136 4.204 4.340 0.000 0.000 0.231 34 R C 2.367 178.656 176.300 -0.019 0.000 1.129 34 R CA 1.574 57.663 56.100 -0.018 0.000 0.915 34 R CB -0.165 30.127 30.300 -0.013 0.000 0.837 34 R HN 0.177 nan 8.270 nan 0.000 0.430 35 K N 1.128 121.520 120.400 -0.014 0.000 2.152 35 K HA -0.180 4.140 4.320 0.000 0.000 0.206 35 K C 1.888 178.479 176.600 -0.015 0.000 1.048 35 K CA 1.315 57.595 56.287 -0.012 0.000 0.933 35 K CB -0.357 32.138 32.500 -0.009 0.000 0.721 35 K HN 0.356 nan 8.250 nan 0.000 0.447 36 K N 1.259 121.649 120.400 -0.017 0.000 2.281 36 K HA -0.099 4.221 4.320 0.000 0.000 0.203 36 K C 1.609 178.193 176.600 -0.026 0.000 1.046 36 K CA 0.913 57.189 56.287 -0.019 0.000 0.938 36 K CB 0.251 32.740 32.500 -0.019 0.000 0.737 36 K HN -0.088 nan 8.250 nan 0.000 0.458 37 V N 0.868 120.763 119.914 -0.031 0.000 2.795 37 V HA -0.065 4.055 4.120 0.000 0.000 0.243 37 V C 2.041 178.111 176.094 -0.040 0.000 1.069 37 V CA 0.590 62.863 62.300 -0.045 0.000 1.089 37 V CB 0.004 31.794 31.823 -0.054 0.000 0.756 37 V HN 0.271 nan 8.190 nan 0.000 0.471 38 L N -0.077 121.131 121.223 -0.026 0.000 2.362 38 L HA -0.111 4.229 4.340 0.000 0.000 0.219 38 L C 2.381 179.248 176.870 -0.005 0.000 1.134 38 L CA 1.014 55.845 54.840 -0.014 0.000 0.807 38 L CB -0.025 42.029 42.059 -0.008 0.000 0.927 38 L HN 0.380 nan 8.230 nan 0.000 0.447 39 E N -0.260 119.935 120.200 -0.009 0.000 2.014 39 E HA -0.180 4.170 4.350 0.000 0.000 0.190 39 E C 2.151 178.751 176.600 -0.000 0.000 0.980 39 E CA 1.881 58.279 56.400 -0.004 0.000 0.807 39 E CB -0.226 29.469 29.700 -0.008 0.000 0.770 39 E HN 0.406 nan 8.360 nan 0.000 0.451 40 T N -0.600 113.948 114.554 -0.010 0.000 2.760 40 T HA -0.212 4.138 4.350 0.000 0.000 0.269 40 T C 1.955 176.667 174.700 0.020 0.000 1.047 40 T CA 1.546 63.642 62.100 -0.006 0.000 1.139 40 T CB -0.541 68.311 68.868 -0.027 0.000 0.855 40 T HN 0.138 nan 8.240 nan 0.000 0.471 41 I N 0.645 121.227 120.570 0.020 0.000 2.252 41 I HA 0.019 4.189 4.170 0.000 0.000 0.245 41 I C 1.792 177.957 176.117 0.081 0.000 1.102 41 I CA 0.936 62.280 61.300 0.074 0.000 1.385 41 I CB -0.248 37.781 38.000 0.049 0.000 1.064 41 I HN 0.379 nan 8.210 nan 0.000 0.414 47 R N 7.299 127.282 120.500 -0.861 0.000 2.513 47 R HA 0.640 4.980 4.340 0.000 0.000 0.301 47 R C -3.297 172.566 176.300 -0.728 0.000 0.968 47 R CA -1.911 53.886 56.100 -0.504 0.000 0.872 47 R CB 1.893 32.047 30.300 -0.244 0.000 1.177 47 R HN 0.504 nan 8.270 nan 0.000 0.444 48 P HA -0.020 nan 4.420 nan 0.000 0.265 48 P C -0.599 176.663 177.300 -0.064 0.000 1.187 48 P CA -0.012 63.102 63.100 0.024 0.000 0.766 48 P CB 0.426 32.226 31.700 0.167 0.000 0.820 49 N N 2.328 121.025 118.700 -0.005 0.000 2.663 49 N HA 0.108 4.848 4.740 0.000 0.000 0.250 49 N C 1.203 176.717 175.510 0.006 0.000 1.129 49 N CA -0.010 53.030 53.050 -0.016 0.000 0.995 49 N CB 0.097 38.587 38.487 0.005 0.000 1.324 49 N HN 0.320 nan 8.380 nan 0.000 0.512 50 A N 2.713 125.529 122.820 -0.006 0.000 2.104 50 A HA -0.181 4.139 4.320 0.000 0.000 0.223 50 A C 1.788 179.373 177.584 0.002 0.000 1.164 50 A CA 1.743 53.779 52.037 -0.003 0.000 0.659 50 A CB -0.070 18.922 19.000 -0.012 0.000 0.808 50 A HN 0.460 nan 8.150 nan 0.000 0.465 51 V N -1.267 118.649 119.914 0.003 0.000 2.436 51 V HA 0.006 4.126 4.120 0.000 0.000 0.240 51 V C 2.922 179.023 176.094 0.012 0.000 1.040 51 V CA 1.229 63.533 62.300 0.006 0.000 1.052 51 V CB -1.304 30.522 31.823 0.004 0.000 0.707 51 V HN 0.560 nan 8.190 nan 0.000 0.469 52 A N 0.821 123.651 122.820 0.017 0.000 1.903 52 A HA -0.319 4.001 4.320 0.000 0.000 0.219 52 A C 2.392 179.991 177.584 0.026 0.000 1.191 52 A CA 2.600 54.652 52.037 0.024 0.000 0.638 52 A CB -0.676 18.346 19.000 0.036 0.000 0.823 52 A HN 0.483 nan 8.150 nan 0.000 0.451 53 R N -0.729 119.789 120.500 0.030 0.000 2.088 53 R HA -0.129 4.211 4.340 0.000 0.000 0.232 53 R C 2.369 178.679 176.300 0.017 0.000 1.136 53 R CA 1.974 58.090 56.100 0.027 0.000 0.926 53 R CB -1.104 29.214 30.300 0.029 0.000 0.837 53 R HN 0.430 nan 8.270 nan 0.000 0.429 54 G N 2.166 110.973 108.800 0.012 0.000 2.547 54 G HA2 -0.308 3.652 3.960 0.000 0.000 0.221 54 G HA3 -0.308 3.652 3.960 0.000 0.000 0.221 54 G C 1.478 176.385 174.900 0.011 0.000 1.140 54 G CA 0.921 46.026 45.100 0.009 0.000 0.760 54 G HN 0.372 nan 8.290 nan 0.000 0.583 55 L N 0.411 121.641 121.223 0.012 0.000 2.217 55 L HA 0.137 4.477 4.340 0.000 0.000 0.211 55 L C 2.914 179.791 176.870 0.012 0.000 1.107 55 L CA 1.771 56.618 54.840 0.011 0.000 0.783 55 L CB -0.565 41.501 42.059 0.011 0.000 0.919 55 L HN 0.332 nan 8.230 nan 0.000 0.442 56 A N -0.342 122.486 122.820 0.014 0.000 1.903 56 A HA -0.123 4.197 4.320 0.000 0.000 0.213 56 A C 2.369 179.961 177.584 0.013 0.000 1.185 56 A CA 1.436 53.481 52.037 0.013 0.000 0.628 56 A CB -0.436 18.574 19.000 0.017 0.000 0.830 56 A HN 0.597 nan 8.150 nan 0.000 0.446 57 S N -2.356 113.352 115.700 0.013 0.000 2.470 57 S HA 0.181 4.651 4.470 0.000 0.000 0.222 57 S C 0.871 175.480 174.600 0.015 0.000 1.024 57 S CA 0.981 59.189 58.200 0.013 0.000 0.931 57 S CB 0.129 63.337 63.200 0.013 0.000 0.791 57 S HN 0.410 nan 8.310 nan 0.000 0.513 58 K N -0.252 120.157 120.400 0.014 0.000 3.456 58 K HA -0.047 4.273 4.320 0.000 0.000 0.297 58 K C -1.198 175.414 176.600 0.020 0.000 1.371 58 K CA 0.669 56.966 56.287 0.016 0.000 0.916 58 K CB -1.016 31.494 32.500 0.016 0.000 1.413 58 K HN 0.285 nan 8.250 nan 0.000 0.474 59 K N 0.035 120.445 120.400 0.017 0.000 2.463 59 K HA 0.300 4.620 4.320 0.000 0.000 0.255 59 K C 0.715 177.316 176.600 0.003 0.000 0.942 59 K CA -0.008 56.290 56.287 0.019 0.000 0.814 59 K CB 1.730 34.240 32.500 0.017 0.000 1.122 59 K HN 0.192 nan 8.250 nan 0.000 0.425 60 T N -3.175 111.384 114.554 0.008 0.000 3.040 60 T HA -0.050 4.300 4.350 0.000 0.000 0.250 60 T C 0.502 175.177 174.700 -0.041 0.000 1.058 60 T CA 0.333 62.429 62.100 -0.005 0.000 0.988 60 T CB -0.455 68.422 68.868 0.014 0.000 0.993 60 T HN 0.689 nan 8.240 nan 0.000 0.519 61 T N -0.115 114.386 114.554 -0.088 0.000 3.803 61 T HA -0.156 4.194 4.350 0.000 0.000 0.376 61 T C -0.026 174.614 174.700 -0.100 0.000 0.761 61 T CA 0.675 62.593 62.100 -0.303 0.000 1.962 61 T CB -3.044 65.600 68.868 -0.373 0.000 1.780 61 T HN 0.603 nan 8.240 nan 0.000 0.771 62 T N 0.722 115.341 114.554 0.108 0.000 3.105 62 T HA 0.619 4.969 4.350 0.000 0.000 0.321 62 T C -0.018 174.794 174.700 0.187 0.000 1.135 62 T CA -0.270 61.920 62.100 0.150 0.000 1.053 62 T CB 1.941 70.851 68.868 0.069 0.000 1.133 62 T HN 1.308 nan 8.240 nan 0.000 0.463 63 V N 0.788 120.805 119.914 0.172 0.000 2.715 63 V HA 1.065 5.185 4.120 0.000 0.000 0.310 63 V C 0.095 176.227 176.094 0.063 0.000 1.054 63 V CA -0.664 61.695 62.300 0.098 0.000 0.928 63 V CB 1.830 33.682 31.823 0.048 0.000 1.007 63 V HN 0.993 nan 8.190 nan 0.000 0.437 64 G N 2.290 111.115 108.800 0.041 0.000 2.422 64 G HA2 0.570 4.530 3.960 0.000 0.000 0.317 64 G HA3 0.570 4.530 3.960 0.000 0.000 0.317 64 G C -0.763 174.161 174.900 0.040 0.000 1.210 64 G CA -0.339 44.783 45.100 0.036 0.000 0.930 64 G HN 1.505 nan 8.290 nan 0.000 0.468 65 V N 4.724 124.662 119.914 0.039 0.000 2.427 65 V HA 0.569 4.689 4.120 0.000 0.000 0.286 65 V C -0.359 175.754 176.094 0.032 0.000 1.034 65 V CA -1.021 61.305 62.300 0.043 0.000 0.893 65 V CB 1.143 32.985 31.823 0.033 0.000 0.982 65 V HN 0.531 nan 8.190 nan 0.000 0.452 66 I N 7.968 128.560 120.570 0.036 0.000 2.377 66 I HA 0.356 4.526 4.170 0.000 0.000 0.282 66 I C 0.095 176.107 176.117 -0.175 0.000 1.091 66 I CA -0.137 61.140 61.300 -0.038 0.000 1.207 66 I CB 0.639 38.656 38.000 0.028 0.000 1.429 66 I HN 0.559 nan 8.210 nan 0.000 0.491 67 I N 8.379 128.866 120.570 -0.137 0.000 2.713 67 I HA 0.268 4.438 4.170 0.000 0.000 0.300 67 I C -1.489 174.431 176.117 -0.329 0.000 1.009 67 I CA -1.667 59.514 61.300 -0.198 0.000 1.305 67 I CB 1.513 39.468 38.000 -0.075 0.000 1.430 67 I HN 0.169 nan 8.210 nan 0.000 0.546 68 P HA 0.012 nan 4.420 nan 0.000 0.215 68 P C -1.107 175.968 177.300 -0.375 0.000 1.160 68 P CA 0.977 63.745 63.100 -0.553 0.000 0.869 68 P CB 0.250 31.423 31.700 -0.878 0.000 0.782 69 D N -1.596 118.565 120.400 -0.399 0.000 2.613 69 D HA 0.077 4.717 4.640 0.000 0.000 0.230 69 D C 0.119 176.425 176.300 0.010 0.000 1.365 69 D CA -0.411 53.511 54.000 -0.129 0.000 0.976 69 D CB 0.360 41.120 40.800 -0.066 0.000 1.415 69 D HN -0.196 nan 8.370 nan 0.000 0.589 70 I N 2.534 123.119 120.570 0.026 0.000 3.241 70 I HA -0.071 4.099 4.170 0.000 0.000 0.280 70 I C 0.765 176.938 176.117 0.093 0.000 1.320 70 I CA 0.771 62.119 61.300 0.080 0.000 1.413 70 I CB -0.075 37.955 38.000 0.051 0.000 1.060 70 I HN 0.251 nan 8.210 nan 0.000 0.500 71 S N 0.969 116.717 115.700 0.081 0.000 2.593 71 S HA 0.016 4.486 4.470 0.000 0.000 0.217 71 S C 0.698 175.355 174.600 0.096 0.000 0.966 71 S CA -0.068 58.176 58.200 0.074 0.000 0.914 71 S CB -0.346 62.884 63.200 0.051 0.000 0.776 71 S HN 0.502 nan 8.310 nan 0.000 0.523 72 N N 1.534 120.324 118.700 0.149 0.000 2.419 72 N HA 0.176 4.916 4.740 0.000 0.000 0.277 72 N C 0.802 176.410 175.510 0.162 0.000 1.006 72 N CA -0.450 52.694 53.050 0.157 0.000 0.923 72 N CB 0.444 39.063 38.487 0.221 0.000 1.140 72 N HN -0.079 nan 8.380 nan 0.000 0.488 73 I N 3.178 123.816 120.570 0.114 0.000 2.399 73 I HA -0.225 3.945 4.170 0.000 0.000 0.254 73 I C 1.443 177.630 176.117 0.116 0.000 1.146 73 I CA 0.897 62.256 61.300 0.099 0.000 1.412 73 I CB -0.812 37.226 38.000 0.064 0.000 1.076 73 I HN 0.569 nan 8.210 nan 0.000 0.432 74 F N 1.108 121.000 119.950 -0.097 0.000 2.060 74 F HA -0.254 4.273 4.527 0.000 0.000 0.295 74 F C 2.154 177.820 175.800 -0.224 0.000 1.120 74 F CA 1.734 59.603 58.000 -0.218 0.000 1.205 74 F CB -0.917 37.835 39.000 -0.414 0.000 0.986 74 F HN 0.046 nan 8.300 nan 0.000 0.470 75 Y N 0.144 120.700 120.300 0.426 0.000 2.616 75 Y HA 0.149 4.699 4.550 0.000 0.000 0.296 75 Y C 2.236 178.219 175.900 0.138 0.000 1.154 75 Y CA 0.458 58.716 58.100 0.263 0.000 1.325 75 Y CB -1.121 37.425 38.460 0.143 0.000 1.007 75 Y HN 0.200 nan 8.280 nan 0.000 0.542 76 A N -0.396 122.557 122.820 0.222 0.000 1.911 76 A HA -0.027 4.293 4.320 0.000 0.000 0.212 76 A C 2.130 179.791 177.584 0.128 0.000 1.189 76 A CA 0.749 52.878 52.037 0.153 0.000 0.639 76 A CB -0.122 18.948 19.000 0.118 0.000 0.839 76 A HN 0.173 nan 8.150 nan 0.000 0.449 77 E N 0.105 120.368 120.200 0.104 0.000 2.077 77 E HA -0.155 4.195 4.350 0.000 0.000 0.193 77 E C 1.983 178.668 176.600 0.143 0.000 0.989 77 E CA 0.653 57.127 56.400 0.123 0.000 0.800 77 E CB -0.412 29.323 29.700 0.058 0.000 0.746 77 E HN 0.442 nan 8.360 nan 0.000 0.452 78 L N 1.023 122.290 121.223 0.075 0.000 1.955 78 L HA -0.182 4.159 4.340 0.000 0.000 0.213 78 L C 2.313 179.213 176.870 0.049 0.000 1.072 78 L CA 2.208 57.075 54.840 0.046 0.000 0.755 78 L CB -1.337 40.784 42.059 0.104 0.000 0.888 78 L HN 0.040 nan 8.230 nan 0.000 0.432 79 A N -0.166 122.712 122.820 0.097 0.000 1.917 79 A HA -0.300 4.020 4.320 0.000 0.000 0.219 79 A C 2.281 179.907 177.584 0.070 0.000 1.182 79 A CA 2.015 54.097 52.037 0.075 0.000 0.633 79 A CB -0.638 18.416 19.000 0.090 0.000 0.819 79 A HN 0.492 nan 8.150 nan 0.000 0.448 80 R N 0.111 120.682 120.500 0.118 0.000 2.119 80 R HA -0.124 4.216 4.340 0.000 0.000 0.246 80 R C 2.068 178.461 176.300 0.155 0.000 1.146 80 R CA 2.130 58.337 56.100 0.178 0.000 0.962 80 R CB -1.445 29.015 30.300 0.266 0.000 0.863 80 R HN 0.430 nan 8.270 nan 0.000 0.442 81 G N 0.456 109.225 108.800 -0.052 0.000 2.575 81 G HA2 -0.231 3.729 3.960 0.000 0.000 0.215 81 G HA3 -0.231 3.729 3.960 0.000 0.000 0.215 81 G C 1.599 176.367 174.900 -0.219 0.000 1.262 81 G CA 1.013 45.792 45.100 -0.535 0.000 0.807 81 G HN 0.350 nan 8.290 nan 0.000 0.567 82 I N 0.624 121.115 120.570 -0.131 0.000 2.227 82 I HA -0.278 3.892 4.170 0.000 0.000 0.250 82 I C 2.795 178.906 176.117 -0.010 0.000 1.087 82 I CA 1.595 62.859 61.300 -0.059 0.000 1.352 82 I CB -0.175 37.814 38.000 -0.019 0.000 1.043 82 I HN 0.224 nan 8.210 nan 0.000 0.425 83 E N 1.026 121.236 120.200 0.018 0.000 2.007 83 E HA -0.238 4.112 4.350 0.000 0.000 0.194 83 E C 1.791 178.435 176.600 0.072 0.000 0.999 83 E CA 1.736 58.170 56.400 0.056 0.000 0.811 83 E CB -0.281 29.464 29.700 0.074 0.000 0.762 83 E HN 0.405 nan 8.360 nan 0.000 0.450 84 D N 0.303 120.754 120.400 0.086 0.000 2.126 84 D HA -0.200 4.440 4.640 0.000 0.000 0.190 84 D C 2.103 178.467 176.300 0.107 0.000 1.001 84 D CA 1.085 55.153 54.000 0.114 0.000 0.841 84 D CB -0.319 40.594 40.800 0.190 0.000 0.949 84 D HN 0.164 nan 8.370 nan 0.000 0.446 85 I N 1.438 122.056 120.570 0.080 0.000 2.113 85 I HA -0.230 3.940 4.170 0.000 0.000 0.238 85 I C 2.531 178.769 176.117 0.202 0.000 1.070 85 I CA 1.050 62.435 61.300 0.141 0.000 1.332 85 I CB -1.076 36.962 38.000 0.063 0.000 1.044 85 I HN -0.066 nan 8.210 nan 0.000 0.402 86 A N -0.845 122.050 122.820 0.125 0.000 1.915 86 A HA -0.341 3.980 4.320 0.000 0.000 0.220 86 A C 2.575 180.300 177.584 0.235 0.000 1.198 86 A CA 2.700 54.838 52.037 0.168 0.000 0.647 86 A CB -1.326 17.747 19.000 0.122 0.000 0.825 86 A HN 0.428 nan 8.150 nan 0.000 0.456 87 S N -1.689 114.109 115.700 0.164 0.000 2.423 87 S HA -0.110 4.360 4.470 0.000 0.000 0.231 87 S C 1.951 176.626 174.600 0.124 0.000 1.014 87 S CA 1.500 59.779 58.200 0.132 0.000 0.965 87 S CB -0.358 62.898 63.200 0.094 0.000 0.785 87 S HN 0.618 nan 8.310 nan 0.000 0.495 88 M N -0.621 119.063 119.600 0.140 0.000 2.229 88 M HA -0.042 4.438 4.480 0.000 0.000 0.264 88 M C 0.416 176.682 176.300 -0.056 0.000 1.063 88 M CA 1.524 56.850 55.300 0.042 0.000 1.114 88 M CB -0.000 32.632 32.600 0.054 0.000 1.387 88 M HN 0.380 nan 8.290 nan 0.000 0.420 89 Y N 0.550 120.926 120.300 0.127 0.000 2.625 89 Y HA 0.244 4.794 4.550 0.000 0.000 0.285 89 Y C 0.124 176.185 175.900 0.268 0.000 1.168 89 Y CA -0.239 57.976 58.100 0.192 0.000 1.250 89 Y CB 0.033 38.612 38.460 0.198 0.000 1.130 89 Y HN 0.155 nan 8.280 nan 0.000 0.526 90 K N -0.641 119.906 120.400 0.246 0.000 3.071 90 K HA -0.261 4.059 4.320 0.000 0.000 0.265 90 K C -1.237 175.391 176.600 0.047 0.000 1.060 90 K CA 0.495 56.852 56.287 0.117 0.000 0.767 90 K CB -1.886 30.630 32.500 0.026 0.000 1.241 90 K HN 0.321 nan 8.250 nan 0.000 0.486 91 Y N 0.317 120.672 120.300 0.092 0.000 2.457 91 Y HA 0.352 4.902 4.550 0.000 0.000 0.333 91 Y C 0.898 176.830 175.900 0.054 0.000 1.119 91 Y CA -0.987 57.154 58.100 0.069 0.000 1.143 91 Y CB 1.377 39.877 38.460 0.068 0.000 1.230 91 Y HN 0.028 nan 8.280 nan 0.000 0.469 92 N N 1.181 119.974 118.700 0.155 0.000 2.482 92 N HA 0.570 5.310 4.740 0.000 0.000 0.279 92 N C -1.585 173.995 175.510 0.116 0.000 1.182 92 N CA -0.668 52.446 53.050 0.106 0.000 0.969 92 N CB 1.278 39.799 38.487 0.056 0.000 1.201 92 N HN 0.548 nan 8.380 nan 0.000 0.523 93 I N 1.575 122.195 120.570 0.084 0.000 2.465 93 I HA 0.404 4.574 4.170 0.000 0.000 0.291 93 I C -1.259 174.890 176.117 0.053 0.000 1.014 93 I CA -0.648 60.696 61.300 0.072 0.000 1.093 93 I CB 0.972 39.013 38.000 0.067 0.000 1.267 93 I HN 0.423 nan 8.210 nan 0.000 0.431 94 I N 8.656 129.255 120.570 0.048 0.000 2.347 94 I HA 0.263 4.433 4.170 0.000 0.000 0.283 94 I C -0.273 175.864 176.117 0.033 0.000 1.058 94 I CA -0.396 60.926 61.300 0.037 0.000 1.202 94 I CB 1.230 39.249 38.000 0.032 0.000 1.386 94 I HN 0.504 nan 8.210 nan 0.000 0.475 95 L N 5.698 126.940 121.223 0.032 0.000 2.375 95 L HA 0.466 4.806 4.340 0.000 0.000 0.271 95 L C 0.144 177.026 176.870 0.021 0.000 1.107 95 L CA 0.149 55.005 54.840 0.027 0.000 0.806 95 L CB 1.574 43.651 42.059 0.030 0.000 1.146 95 L HN 0.650 nan 8.230 nan 0.000 0.447 96 S N 2.872 118.578 115.700 0.010 0.000 2.535 96 S HA 0.496 4.966 4.470 0.000 0.000 0.272 96 S C -1.345 173.243 174.600 -0.021 0.000 1.149 96 S CA -0.922 57.282 58.200 0.007 0.000 0.888 96 S CB 1.526 64.737 63.200 0.017 0.000 1.110 96 S HN 0.745 nan 8.310 nan 0.000 0.463 97 N N 1.225 119.912 118.700 -0.022 0.000 2.430 97 N HA 0.546 5.286 4.740 0.000 0.000 0.298 97 N C 0.444 175.922 175.510 -0.055 0.000 1.130 97 N CA -0.445 52.569 53.050 -0.061 0.000 0.894 97 N CB 1.784 40.239 38.487 -0.052 0.000 1.209 97 N HN 0.652 nan 8.380 nan 0.000 0.503 98 S N -0.866 114.773 115.700 -0.102 0.000 2.632 98 S HA 0.116 4.586 4.470 0.000 0.000 0.237 98 S C -0.152 174.400 174.600 -0.080 0.000 1.037 98 S CA -0.378 57.776 58.200 -0.076 0.000 1.009 98 S CB 0.019 63.147 63.200 -0.121 0.000 0.974 98 S HN 0.517 nan 8.310 nan 0.000 0.544 99 D N 1.623 121.959 120.400 -0.107 0.000 2.782 99 D HA -0.209 4.431 4.640 0.000 0.000 0.231 99 D C 0.093 176.341 176.300 -0.086 0.000 1.163 99 D CA 1.504 55.450 54.000 -0.090 0.000 0.680 99 D CB -1.185 39.584 40.800 -0.050 0.000 1.062 99 D HN 0.679 nan 8.370 nan 0.000 0.425 100 Q N -0.578 119.147 119.800 -0.124 0.000 2.460 100 Q HA -0.218 4.122 4.340 0.000 0.000 0.311 100 Q C -0.774 175.203 176.000 -0.038 0.000 1.396 100 Q CA 0.791 56.537 55.803 -0.095 0.000 0.838 100 Q CB -1.182 27.512 28.738 -0.074 0.000 1.140 100 Q HN 0.559 nan 8.270 nan 0.000 0.415 101 N N 0.538 119.227 118.700 -0.019 0.000 2.501 101 N HA 0.081 4.821 4.740 0.000 0.000 0.245 101 N C 0.651 176.207 175.510 0.077 0.000 0.974 101 N CA -0.325 52.737 53.050 0.019 0.000 0.941 101 N CB 0.688 39.183 38.487 0.013 0.000 1.122 101 N HN 0.315 nan 8.380 nan 0.000 0.507 102 Q N 1.541 121.391 119.800 0.082 0.000 2.165 102 Q HA -0.232 4.108 4.340 0.000 0.000 0.215 102 Q C 0.214 176.291 176.000 0.128 0.000 1.010 102 Q CA 2.281 58.151 55.803 0.111 0.000 0.896 102 Q CB 0.076 28.826 28.738 0.020 0.000 0.956 102 Q HN 0.770 nan 8.270 nan 0.000 0.413 103 D N -2.028 118.424 120.400 0.087 0.000 2.431 103 D HA 0.024 4.664 4.640 0.000 0.000 0.213 103 D C 1.147 177.523 176.300 0.126 0.000 1.130 103 D CA 0.110 54.172 54.000 0.102 0.000 0.834 103 D CB 0.043 40.874 40.800 0.051 0.000 0.985 103 D HN -0.010 nan 8.370 nan 0.000 0.504 104 K N 0.981 121.450 120.400 0.116 0.000 2.243 104 K HA 0.032 4.352 4.320 0.000 0.000 0.201 104 K C 1.774 178.476 176.600 0.171 0.000 1.051 104 K CA 1.089 57.452 56.287 0.126 0.000 0.970 104 K CB -0.018 32.522 32.500 0.067 0.000 0.755 104 K HN 0.120 nan 8.250 nan 0.000 0.465 105 Q N 0.109 120.008 119.800 0.164 0.000 2.123 105 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 105 Q C 2.036 178.164 176.000 0.215 0.000 0.966 105 Q CA 1.266 57.175 55.803 0.177 0.000 0.845 105 Q CB -0.143 28.704 28.738 0.182 0.000 0.907 105 Q HN 0.311 nan 8.270 nan 0.000 0.439 106 L N 0.233 121.604 121.223 0.246 0.000 2.027 106 L HA -0.231 4.109 4.340 0.000 0.000 0.206 106 L C 2.622 179.558 176.870 0.109 0.000 1.074 106 L CA 1.688 56.638 54.840 0.184 0.000 0.745 106 L CB -0.239 41.919 42.059 0.165 0.000 0.898 106 L HN 0.311 nan 8.230 nan 0.000 0.433 107 H N 0.042 119.155 119.070 0.071 0.000 2.267 107 H HA -0.232 4.324 4.556 0.000 0.000 0.297 107 H C 2.138 177.494 175.328 0.045 0.000 1.080 107 H CA 2.348 58.423 56.048 0.046 0.000 1.278 107 H CB -0.453 29.330 29.762 0.034 0.000 1.365 107 H HN 0.284 nan 8.280 nan 0.000 0.489 108 L N -0.437 120.685 121.223 -0.168 0.000 2.051 108 L HA -0.209 4.131 4.340 0.000 0.000 0.214 108 L C 2.688 179.470 176.870 -0.147 0.000 1.076 108 L CA 1.377 56.108 54.840 -0.183 0.000 0.758 108 L CB -0.587 41.489 42.059 0.028 0.000 0.890 108 L HN 0.360 nan 8.230 nan 0.000 0.433 109 L N 0.004 121.194 121.223 -0.054 0.000 1.955 109 L HA -0.254 4.086 4.340 0.000 0.000 0.213 109 L C 2.376 179.197 176.870 -0.082 0.000 1.072 109 L CA 1.907 56.722 54.840 -0.042 0.000 0.755 109 L CB -0.691 41.353 42.059 -0.024 0.000 0.888 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 N N -0.080 118.567 118.700 -0.090 0.000 2.205 110 N HA -0.242 4.498 4.740 0.000 0.000 0.186 110 N C 1.669 177.114 175.510 -0.109 0.000 1.015 110 N CA 1.582 54.584 53.050 -0.080 0.000 0.862 110 N CB -0.501 37.956 38.487 -0.051 0.000 0.986 110 N HN 0.481 nan 8.380 nan 0.000 0.429 111 N N 0.842 119.415 118.700 -0.212 0.000 2.025 111 N HA -0.109 4.631 4.740 0.000 0.000 0.194 111 N C 1.755 177.208 175.510 -0.096 0.000 1.044 111 N CA 1.282 54.215 53.050 -0.195 0.000 0.851 111 N CB -0.112 38.163 38.487 -0.353 0.000 1.036 111 N HN 0.006 nan 8.380 nan 0.000 0.422 112 M N 0.508 120.056 119.600 -0.087 0.000 2.163 112 M HA -0.196 4.284 4.480 0.000 0.000 0.258 112 M C 2.259 178.542 176.300 -0.029 0.000 1.071 112 M CA 1.370 56.646 55.300 -0.040 0.000 1.093 112 M CB -1.574 31.009 32.600 -0.028 0.000 1.285 112 M HN 0.274 nan 8.290 nan 0.000 0.420 113 L N -0.491 120.710 121.223 -0.036 0.000 1.997 113 L HA -0.230 4.110 4.340 0.000 0.000 0.216 113 L C 2.533 179.392 176.870 -0.018 0.000 1.074 113 L CA 1.782 56.606 54.840 -0.027 0.000 0.763 113 L CB -1.468 40.572 42.059 -0.033 0.000 0.890 113 L HN 0.487 nan 8.230 nan 0.000 0.434 114 G N -0.693 108.093 108.800 -0.023 0.000 2.470 114 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 114 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 114 G C 1.574 176.471 174.900 -0.006 0.000 1.121 114 G CA 0.547 45.639 45.100 -0.012 0.000 0.766 114 G HN 0.204 nan 8.290 nan 0.000 0.553 115 K N 0.113 120.509 120.400 -0.007 0.000 2.487 115 K HA 0.048 4.368 4.320 0.000 0.000 0.192 115 K C 0.907 177.511 176.600 0.008 0.000 1.027 115 K CA 0.086 56.374 56.287 0.001 0.000 1.054 115 K CB 0.082 32.583 32.500 0.001 0.000 0.824 115 K HN 0.107 nan 8.250 nan 0.000 0.510 116 Q N -1.091 118.713 119.800 0.006 0.000 2.493 116 Q HA -0.141 4.199 4.340 0.000 0.000 0.278 116 Q C -0.374 175.640 176.000 0.023 0.000 1.216 116 Q CA 1.042 56.852 55.803 0.012 0.000 0.875 116 Q CB -3.177 25.569 28.738 0.013 0.000 1.262 116 Q HN 0.353 nan 8.270 nan 0.000 0.468 117 V N -2.194 117.734 119.914 0.023 0.000 2.740 117 V HA 0.141 4.261 4.120 0.000 0.000 0.303 117 V C 1.319 177.443 176.094 0.050 0.000 1.054 117 V CA 0.110 62.435 62.300 0.041 0.000 1.106 117 V CB 1.013 32.856 31.823 0.033 0.000 0.957 117 V HN 0.042 nan 8.190 nan 0.000 0.486 118 D N 3.134 123.588 120.400 0.090 0.000 2.277 118 D HA 0.219 4.859 4.640 0.000 0.000 0.208 118 D C 0.794 177.133 176.300 0.066 0.000 0.962 118 D CA 1.659 55.722 54.000 0.105 0.000 0.865 118 D CB 0.570 41.496 40.800 0.210 0.000 0.939 118 D HN 0.954 nan 8.370 nan 0.000 0.510 119 G N -0.453 108.371 108.800 0.041 0.000 2.649 119 G HA2 0.613 4.573 3.960 0.000 0.000 0.290 119 G HA3 0.613 4.573 3.960 0.000 0.000 0.290 119 G C -1.626 173.265 174.900 -0.016 0.000 1.426 119 G CA -0.646 44.447 45.100 -0.012 0.000 0.794 119 G HN 0.010 nan 8.290 nan 0.000 0.483 120 I N 0.791 121.338 120.570 -0.037 0.000 2.534 120 I HA 0.325 4.495 4.170 0.000 0.000 0.286 120 I C -0.831 175.285 176.117 -0.002 0.000 1.094 120 I CA -0.477 60.813 61.300 -0.017 0.000 1.055 120 I CB 2.167 40.146 38.000 -0.035 0.000 1.225 120 I HN 0.234 nan 8.210 nan 0.000 0.435 121 I N 6.541 127.130 120.570 0.032 0.000 2.304 121 I HA 0.304 4.474 4.170 0.000 0.000 0.291 121 I C -0.953 175.253 176.117 0.147 0.000 1.018 121 I CA -0.403 60.933 61.300 0.059 0.000 1.260 121 I CB 1.059 39.076 38.000 0.029 0.000 1.390 121 I HN 0.368 nan 8.210 nan 0.000 0.475 122 F N 9.144 129.071 119.950 -0.039 0.000 2.547 122 F HA 0.655 5.182 4.527 0.000 0.000 0.316 122 F C -0.972 174.810 175.800 -0.030 0.000 1.121 122 F CA -1.004 56.966 58.000 -0.050 0.000 0.911 122 F CB 1.500 40.450 39.000 -0.083 0.000 1.179 122 F HN 0.269 nan 8.300 nan 0.000 0.443 123 M N 5.157 124.579 119.600 -0.296 0.000 2.263 123 M HA 0.714 5.194 4.480 0.000 0.000 0.295 123 M C -1.318 174.692 176.300 -0.483 0.000 1.028 123 M CA -0.701 54.463 55.300 -0.226 0.000 0.921 123 M CB 1.815 34.421 32.600 0.010 0.000 1.601 123 M HN 0.591 nan 8.290 nan 0.000 0.440 124 S N 0.975 116.484 115.700 -0.318 0.000 2.546 124 S HA 0.585 5.055 4.470 0.000 0.000 0.272 124 S C 0.566 175.124 174.600 -0.069 0.000 1.140 124 S CA -0.217 57.813 58.200 -0.283 0.000 0.920 124 S CB 1.641 64.603 63.200 -0.396 0.000 1.083 124 S HN 1.002 nan 8.310 nan 0.000 0.476 125 G N 1.494 110.268 108.800 -0.044 0.000 2.527 125 G HA2 -0.038 3.922 3.960 0.000 0.000 0.219 125 G HA3 -0.038 3.922 3.960 0.000 0.000 0.219 125 G C 0.534 175.448 174.900 0.023 0.000 1.117 125 G CA 0.569 45.673 45.100 0.006 0.000 0.759 125 G HN 0.896 nan 8.290 nan 0.000 0.556 126 N N -0.043 118.681 118.700 0.040 0.000 2.701 126 N HA 0.090 4.830 4.740 0.000 0.000 0.258 126 N C -1.225 174.387 175.510 0.170 0.000 1.262 126 N CA -0.360 52.743 53.050 0.087 0.000 0.780 126 N CB 1.451 39.982 38.487 0.072 0.000 1.380 126 N HN -0.178 nan 8.380 nan 0.000 0.548 127 V N 3.283 123.306 119.914 0.181 0.000 2.352 127 V HA 0.128 4.248 4.120 0.000 0.000 0.253 127 V C 1.498 177.734 176.094 0.237 0.000 1.083 127 V CA -0.294 62.166 62.300 0.267 0.000 0.993 127 V CB -0.223 31.733 31.823 0.221 0.000 1.111 127 V HN 0.683 nan 8.190 nan 0.000 0.490 128 T N 1.151 115.888 114.554 0.305 0.000 2.748 128 T HA 0.158 4.508 4.350 0.000 0.000 0.304 128 T C 1.037 175.800 174.700 0.105 0.000 1.041 128 T CA -0.074 62.103 62.100 0.128 0.000 1.033 128 T CB 1.092 69.941 68.868 -0.032 0.000 0.995 128 T HN 0.648 nan 8.240 nan 0.000 0.536 129 E N 0.007 120.233 120.200 0.043 0.000 2.028 129 E HA -0.120 4.230 4.350 0.000 0.000 0.190 129 E C 2.170 178.781 176.600 0.019 0.000 0.984 129 E CA 1.088 57.508 56.400 0.032 0.000 0.800 129 E CB -0.154 29.555 29.700 0.015 0.000 0.758 129 E HN 0.905 nan 8.360 nan 0.000 0.448 130 E N 0.465 120.650 120.200 -0.024 0.000 2.086 130 E HA -0.306 4.044 4.350 0.000 0.000 0.200 130 E C 1.984 178.581 176.600 -0.006 0.000 1.012 130 E CA 1.364 57.735 56.400 -0.049 0.000 0.812 130 E CB 0.004 29.635 29.700 -0.116 0.000 0.743 130 E HN 0.322 nan 8.360 nan 0.000 0.453 131 H N -0.011 119.059 119.070 -0.000 0.000 2.253 131 H HA -0.123 4.433 4.556 0.000 0.000 0.296 131 H C 2.411 177.689 175.328 -0.083 0.000 1.074 131 H CA 1.613 57.645 56.048 -0.027 0.000 1.263 131 H CB -0.733 29.052 29.762 0.039 0.000 1.363 131 H HN 0.079 nan 8.280 nan 0.000 0.489 132 V N 1.361 121.330 119.914 0.091 0.000 2.231 132 V HA -0.247 3.873 4.120 0.000 0.000 0.250 132 V C 2.564 178.645 176.094 -0.022 0.000 1.058 132 V CA 2.151 64.451 62.300 0.001 0.000 1.022 132 V CB -0.382 31.451 31.823 0.017 0.000 0.640 132 V HN 0.420 nan 8.190 nan 0.000 0.445 133 E N -0.548 119.649 120.200 -0.005 0.000 2.273 133 E HA -0.260 4.090 4.350 0.000 0.000 0.198 133 E C 2.128 178.713 176.600 -0.025 0.000 1.002 133 E CA 1.480 57.871 56.400 -0.015 0.000 0.828 133 E CB 0.044 29.738 29.700 -0.010 0.000 0.747 133 E HN 0.703 nan 8.360 nan 0.000 0.491 134 E N -0.549 119.637 120.200 -0.023 0.000 2.140 134 E HA -0.046 4.304 4.350 0.000 0.000 0.191 134 E C 1.916 178.466 176.600 -0.082 0.000 0.973 134 E CA 0.272 56.651 56.400 -0.034 0.000 0.829 134 E CB -0.017 29.685 29.700 0.003 0.000 0.781 134 E HN 0.092 nan 8.360 nan 0.000 0.466 135 L N 0.936 122.080 121.223 -0.131 0.000 2.093 135 L HA -0.057 4.283 4.340 0.000 0.000 0.208 135 L C 2.078 178.867 176.870 -0.136 0.000 1.085 135 L CA 1.563 56.289 54.840 -0.191 0.000 0.755 135 L CB -1.054 40.836 42.059 -0.282 0.000 0.904 135 L HN 0.153 nan 8.230 nan 0.000 0.435 136 K N -0.062 120.278 120.400 -0.101 0.000 1.973 136 K HA -0.170 4.150 4.320 0.000 0.000 0.212 136 K C 1.934 178.491 176.600 -0.071 0.000 1.047 136 K CA 1.051 57.288 56.287 -0.083 0.000 0.937 136 K CB -0.078 32.387 32.500 -0.058 0.000 0.721 136 K HN 0.023 nan 8.250 nan 0.000 0.440 137 K N 1.392 121.758 120.400 -0.056 0.000 2.385 137 K HA -0.123 4.197 4.320 0.000 0.000 0.202 137 K C 1.094 177.666 176.600 -0.047 0.000 1.044 137 K CA 0.924 57.185 56.287 -0.044 0.000 0.933 137 K CB -1.063 31.416 32.500 -0.035 0.000 0.744 137 K HN 0.358 nan 8.250 nan 0.000 0.479 138 S N 1.339 117.001 115.700 -0.064 0.000 2.549 138 S HA -0.000 4.470 4.470 0.000 0.000 0.278 138 S C -1.421 173.150 174.600 -0.047 0.000 1.344 138 S CA -0.629 57.535 58.200 -0.061 0.000 1.025 138 S CB 0.620 63.770 63.200 -0.083 0.000 0.851 138 S HN 0.066 nan 8.310 nan 0.000 0.530 139 P HA 0.245 nan 4.420 nan 0.000 0.266 139 P C -0.196 177.091 177.300 -0.022 0.000 1.381 139 P CA -0.120 62.965 63.100 -0.023 0.000 0.940 139 P CB -0.146 31.545 31.700 -0.015 0.000 1.435 140 V N -3.413 116.479 119.914 -0.036 0.000 3.141 140 V HA 0.699 4.819 4.120 0.000 0.000 0.312 140 V C -2.921 173.129 176.094 -0.072 0.000 1.157 140 V CA -3.085 59.193 62.300 -0.035 0.000 1.041 140 V CB 1.686 33.493 31.823 -0.026 0.000 1.071 140 V HN -0.229 nan 8.190 nan 0.000 0.441 141 P HA 0.411 nan 4.420 nan 0.000 0.280 141 P C -0.905 176.288 177.300 -0.178 0.000 1.244 141 P CA -0.097 62.900 63.100 -0.171 0.000 0.784 141 P CB 1.730 33.336 31.700 -0.157 0.000 0.913 142 V N 3.911 123.690 119.914 -0.226 0.000 2.715 142 V HA 0.537 4.657 4.120 0.000 0.000 0.310 142 V C 0.031 176.011 176.094 -0.190 0.000 1.054 142 V CA -0.780 61.412 62.300 -0.180 0.000 0.928 142 V CB 2.403 34.116 31.823 -0.183 0.000 1.007 142 V HN 0.497 nan 8.190 nan 0.000 0.437 143 V N 5.945 125.795 119.914 -0.107 0.000 2.777 143 V HA 0.592 4.712 4.120 0.000 0.000 0.306 143 V C -1.112 174.993 176.094 0.019 0.000 1.112 143 V CA -0.436 61.828 62.300 -0.060 0.000 0.917 143 V CB 1.906 33.703 31.823 -0.044 0.000 1.018 143 V HN 0.729 nan 8.190 nan 0.000 0.426 144 L N 5.951 127.203 121.223 0.048 0.000 2.375 144 L HA 0.916 5.256 4.340 0.000 0.000 0.271 144 L C 0.415 177.348 176.870 0.105 0.000 1.107 144 L CA -0.179 54.732 54.840 0.119 0.000 0.806 144 L CB 1.519 43.655 42.059 0.129 0.000 1.146 144 L HN 0.858 nan 8.230 nan 0.000 0.447 145 A N 2.208 125.103 122.820 0.124 0.000 2.393 145 A HA 0.706 5.026 4.320 0.000 0.000 0.306 145 A C 0.480 178.161 177.584 0.163 0.000 1.050 145 A CA -0.038 52.068 52.037 0.115 0.000 0.724 145 A CB 1.546 20.599 19.000 0.088 0.000 1.248 145 A HN 1.225 nan 8.150 nan 0.000 0.424 146 A N 1.122 124.053 122.820 0.184 0.000 2.774 146 A HA -0.072 4.248 4.320 0.000 0.000 0.290 146 A C 0.542 178.281 177.584 0.258 0.000 1.484 146 A CA 1.495 53.696 52.037 0.274 0.000 0.863 146 A CB -2.368 16.821 19.000 0.315 0.000 0.989 146 A HN 1.670 nan 8.150 nan 0.000 0.554 147 S N -0.829 114.993 115.700 0.203 0.000 2.526 147 S HA 0.716 5.186 4.470 0.000 0.000 0.293 147 S C -0.000 174.687 174.600 0.145 0.000 1.092 147 S CA -0.317 57.974 58.200 0.152 0.000 0.980 147 S CB 1.467 64.752 63.200 0.141 0.000 1.048 147 S HN 1.130 nan 8.310 nan 0.000 0.483 148 I N 0.285 120.916 120.570 0.102 0.000 2.764 148 I HA 0.820 4.990 4.170 0.000 0.000 0.294 148 I C 0.033 176.209 176.117 0.098 0.000 1.045 148 I CA -0.541 60.818 61.300 0.098 0.000 1.340 148 I CB 0.035 38.068 38.000 0.055 0.000 1.436 148 I HN 0.678 nan 8.210 nan 0.000 0.567 149 E N 2.197 122.450 120.200 0.089 0.000 2.642 149 E HA 0.284 4.634 4.350 0.000 0.000 0.374 149 E C -0.225 176.413 176.600 0.063 0.000 0.961 149 E CA -0.108 56.339 56.400 0.078 0.000 0.748 149 E CB 0.342 30.089 29.700 0.078 0.000 1.516 149 E HN 0.573 nan 8.360 nan 0.000 0.388 150 S N 1.822 117.555 115.700 0.055 0.000 2.401 150 S HA -0.309 4.161 4.470 0.000 0.000 0.236 150 S C 1.749 176.372 174.600 0.038 0.000 1.058 150 S CA 2.517 60.743 58.200 0.044 0.000 1.151 150 S CB -0.786 62.438 63.200 0.039 0.000 1.049 150 S HN 0.835 nan 8.310 nan 0.000 0.432 151 T N -0.737 113.838 114.554 0.034 0.000 3.118 151 T HA 0.090 4.440 4.350 0.000 0.000 0.260 151 T C 0.327 175.042 174.700 0.026 0.000 1.139 151 T CA 0.563 62.679 62.100 0.027 0.000 1.085 151 T CB -1.013 67.868 68.868 0.022 0.000 0.934 151 T HN 0.505 nan 8.240 nan 0.000 0.518 152 N N 1.826 120.545 118.700 0.031 0.000 2.669 152 N HA -0.173 4.567 4.740 0.000 0.000 0.266 152 N C 0.097 175.618 175.510 0.018 0.000 1.024 152 N CA 0.425 53.492 53.050 0.029 0.000 0.766 152 N CB -0.536 37.970 38.487 0.033 0.000 0.898 152 N HN 0.677 nan 8.380 nan 0.000 0.548 153 Q N -0.082 119.724 119.800 0.009 0.000 2.159 153 Q HA 0.354 4.694 4.340 0.000 0.000 0.217 153 Q C -0.167 175.821 176.000 -0.021 0.000 0.818 153 Q CA 0.368 56.170 55.803 -0.002 0.000 1.008 153 Q CB 1.033 29.768 28.738 -0.004 0.000 1.148 153 Q HN 0.495 nan 8.270 nan 0.000 0.491 154 I N 0.682 121.240 120.570 -0.019 0.000 2.656 154 I HA 0.350 4.520 4.170 0.000 0.000 0.292 154 I C -2.555 173.544 176.117 -0.029 0.000 1.144 154 I CA -2.577 58.694 61.300 -0.048 0.000 1.038 154 I CB 2.649 40.618 38.000 -0.052 0.000 1.244 154 I HN -0.233 nan 8.210 nan 0.000 0.420 155 P HA 0.069 nan 4.420 nan 0.000 0.267 155 P C -1.172 176.136 177.300 0.012 0.000 1.201 155 P CA 0.088 63.180 63.100 -0.013 0.000 0.775 155 P CB 0.523 32.175 31.700 -0.081 0.000 0.854 156 S N 0.288 116.014 115.700 0.043 0.000 2.561 156 S HA 0.262 4.732 4.470 0.000 0.000 0.292 156 S C -0.924 173.713 174.600 0.061 0.000 1.107 156 S CA -0.878 57.355 58.200 0.056 0.000 0.969 156 S CB 0.058 63.299 63.200 0.069 0.000 1.150 156 S HN 0.289 nan 8.310 nan 0.000 0.451 157 V N 2.767 122.716 119.914 0.058 0.000 2.732 157 V HA 0.873 4.993 4.120 0.000 0.000 0.297 157 V C 0.193 176.330 176.094 0.072 0.000 1.060 157 V CA 1.115 63.444 62.300 0.048 0.000 1.038 157 V CB 1.445 33.285 31.823 0.028 0.000 1.003 157 V HN 1.310 nan 8.190 nan 0.000 0.481 158 T N 4.527 119.117 114.554 0.059 0.000 2.661 158 T HA 0.501 4.852 4.350 0.000 0.000 0.303 158 T C -1.863 172.833 174.700 -0.006 0.000 1.658 158 T CA -0.229 61.921 62.100 0.083 0.000 0.974 158 T CB 1.056 70.006 68.868 0.137 0.000 1.857 158 T HN 0.626 nan 8.240 nan 0.000 0.475 159 I N 1.289 121.787 120.570 -0.120 0.000 2.969 159 I HA 0.456 4.626 4.170 0.000 0.000 0.307 159 I C -1.372 174.517 176.117 -0.380 0.000 1.149 159 I CA -0.500 60.630 61.300 -0.285 0.000 1.008 159 I CB 2.259 39.985 38.000 -0.457 0.000 1.232 159 I HN 0.574 nan 8.210 nan 0.000 0.435 160 D N 3.315 123.591 120.400 -0.207 0.000 2.453 160 D HA 0.144 4.785 4.640 0.000 0.000 0.223 160 D C 0.456 176.650 176.300 -0.177 0.000 1.183 160 D CA 0.302 54.244 54.000 -0.098 0.000 0.933 160 D CB 0.200 41.019 40.800 0.032 0.000 1.038 160 D HN 0.330 nan 8.370 nan 0.000 0.513 161 Y N 1.616 121.970 120.300 0.090 0.000 2.274 161 Y HA -0.137 4.413 4.550 0.000 0.000 0.290 161 Y C 2.310 178.293 175.900 0.138 0.000 1.145 161 Y CA 1.157 59.355 58.100 0.164 0.000 1.203 161 Y CB -0.120 38.447 38.460 0.178 0.000 0.984 161 Y HN 0.461 nan 8.280 nan 0.000 0.533 162 E N 0.045 120.382 120.200 0.229 0.000 2.051 162 E HA -0.250 4.100 4.350 0.000 0.000 0.192 162 E C 2.071 178.763 176.600 0.152 0.000 0.991 162 E CA 1.317 57.824 56.400 0.177 0.000 0.799 162 E CB 0.045 29.818 29.700 0.122 0.000 0.748 162 E HN 0.371 nan 8.360 nan 0.000 0.449 163 Q N 0.223 120.071 119.800 0.079 0.000 2.016 163 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 163 Q C 2.275 178.296 176.000 0.036 0.000 0.978 163 Q CA 1.410 57.270 55.803 0.095 0.000 0.833 163 Q CB -0.731 28.097 28.738 0.151 0.000 0.895 163 Q HN 0.406 nan 8.270 nan 0.000 0.427 164 A N 1.223 123.850 122.820 -0.323 0.000 1.954 164 A HA -0.286 4.034 4.320 0.000 0.000 0.222 164 A C 2.281 179.859 177.584 -0.010 0.000 1.199 164 A CA 2.709 54.443 52.037 -0.506 0.000 0.657 164 A CB -0.804 17.889 19.000 -0.511 0.000 0.823 164 A HN 0.422 nan 8.150 nan 0.000 0.463 165 A N -1.886 121.071 122.820 0.229 0.000 1.874 165 A HA 0.170 4.490 4.320 0.000 0.000 0.214 165 A C 2.009 179.573 177.584 -0.033 0.000 1.189 165 A CA 1.321 53.488 52.037 0.217 0.000 0.615 165 A CB -0.681 18.512 19.000 0.320 0.000 0.830 165 A HN 0.625 nan 8.150 nan 0.000 0.443 166 F N 1.659 121.572 119.950 -0.060 0.000 2.025 166 F HA -0.264 4.263 4.527 0.000 0.000 0.297 166 F C 1.700 177.442 175.800 -0.098 0.000 1.132 166 F CA 2.504 60.454 58.000 -0.082 0.000 1.191 166 F CB -0.601 38.383 39.000 -0.026 0.000 0.963 166 F HN 0.289 nan 8.300 nan 0.000 0.481 167 D N 0.065 120.662 120.400 0.328 0.000 2.292 167 D HA -0.225 4.415 4.640 0.000 0.000 0.205 167 D C 1.995 178.302 176.300 0.012 0.000 0.994 167 D CA 1.426 55.552 54.000 0.209 0.000 0.897 167 D CB -0.413 40.533 40.800 0.243 0.000 0.907 167 D HN 0.427 nan 8.370 nan 0.000 0.467 168 A N -0.471 122.267 122.820 -0.138 0.000 1.901 168 A HA 0.051 4.371 4.320 0.000 0.000 0.210 168 A C 2.341 179.708 177.584 -0.362 0.000 1.208 168 A CA 0.299 52.178 52.037 -0.263 0.000 0.644 168 A CB -0.397 18.380 19.000 -0.372 0.000 0.863 168 A HN 0.098 nan 8.150 nan 0.000 0.454 169 V N 0.346 119.939 119.914 -0.534 0.000 2.255 169 V HA -0.276 3.844 4.120 0.000 0.000 0.247 169 V C 2.692 178.578 176.094 -0.346 0.000 1.051 169 V CA 2.111 64.124 62.300 -0.479 0.000 1.018 169 V CB -0.774 30.734 31.823 -0.524 0.000 0.641 169 V HN 0.511 nan 8.190 nan 0.000 0.445 170 Q N -0.449 119.099 119.800 -0.418 0.000 2.234 170 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 170 Q C 2.566 178.491 176.000 -0.124 0.000 0.980 170 Q CA 1.827 57.433 55.803 -0.327 0.000 0.869 170 Q CB -0.593 27.919 28.738 -0.376 0.000 0.912 170 Q HN 0.640 nan 8.270 nan 0.000 0.436 171 S N -0.023 115.633 115.700 -0.072 0.000 2.368 171 S HA -0.086 4.384 4.470 0.000 0.000 0.225 171 S C 1.938 176.568 174.600 0.049 0.000 1.030 171 S CA 0.751 58.980 58.200 0.049 0.000 0.999 171 S CB -0.017 63.255 63.200 0.119 0.000 0.844 171 S HN 0.322 nan 8.310 nan 0.000 0.459 172 L N 0.832 122.053 121.223 -0.004 0.000 2.023 172 L HA -0.031 4.309 4.340 0.000 0.000 0.205 172 L C 2.404 179.322 176.870 0.080 0.000 1.073 172 L CA 1.238 56.105 54.840 0.045 0.000 0.745 172 L CB -0.738 41.302 42.059 -0.033 0.000 0.900 172 L HN 0.310 nan 8.230 nan 0.000 0.435 173 I N 0.722 121.287 120.570 -0.008 0.000 2.181 173 I HA -0.389 3.781 4.170 0.000 0.000 0.247 173 I C 1.935 178.053 176.117 0.002 0.000 1.081 173 I CA 1.592 62.879 61.300 -0.022 0.000 1.340 173 I CB -0.556 37.383 38.000 -0.103 0.000 1.036 173 I HN 0.413 nan 8.210 nan 0.000 0.417 174 D N -0.007 120.396 120.400 0.005 0.000 2.348 174 D HA -0.076 4.564 4.640 0.000 0.000 0.216 174 D C 1.691 178.007 176.300 0.027 0.000 0.970 174 D CA 0.795 54.801 54.000 0.011 0.000 0.889 174 D CB -0.096 40.712 40.800 0.013 0.000 0.912 174 D HN 0.228 nan 8.370 nan 0.000 0.524 175 S N -0.727 115.015 115.700 0.069 0.000 2.614 175 S HA 0.367 4.837 4.470 0.000 0.000 0.230 175 S C 1.623 176.235 174.600 0.020 0.000 0.952 175 S CA 0.251 58.506 58.200 0.091 0.000 0.949 175 S CB 0.687 64.023 63.200 0.227 0.000 0.786 175 S HN 0.465 nan 8.310 nan 0.000 0.478 176 G N 1.734 110.532 108.800 -0.003 0.000 2.498 176 G HA2 -0.277 3.683 3.960 0.000 0.000 0.229 176 G HA3 -0.277 3.683 3.960 0.000 0.000 0.229 176 G C 0.016 174.881 174.900 -0.058 0.000 1.156 176 G CA -0.224 44.839 45.100 -0.062 0.000 0.680 176 G HN 0.602 nan 8.290 nan 0.000 0.512 177 H N 1.981 121.058 119.070 0.011 0.000 3.254 177 H HA 0.098 4.654 4.556 0.000 0.000 0.253 177 H C 1.286 176.617 175.328 0.006 0.000 0.853 177 H CA 1.473 57.535 56.048 0.023 0.000 1.404 177 H CB 0.275 30.059 29.762 0.037 0.000 1.483 177 H HN 0.570 nan 8.280 nan 0.000 0.522 178 K N 2.139 122.597 120.400 0.097 0.000 2.358 178 K HA 0.108 4.428 4.320 0.000 0.000 0.200 178 K C 0.167 176.805 176.600 0.063 0.000 1.030 178 K CA 0.025 56.338 56.287 0.044 0.000 1.097 178 K CB 0.939 33.446 32.500 0.012 0.000 0.862 178 K HN 0.330 nan 8.250 nan 0.000 0.534 179 N N 2.234 121.031 118.700 0.162 0.000 2.804 179 N HA 0.162 4.902 4.740 0.000 0.000 0.251 179 N C -1.198 174.539 175.510 0.378 0.000 1.250 179 N CA -0.215 53.007 53.050 0.287 0.000 0.820 179 N CB 1.231 39.916 38.487 0.331 0.000 1.156 179 N HN 0.119 nan 8.380 nan 0.000 0.512 180 I N -0.798 119.973 120.570 0.335 0.000 2.389 180 I HA 0.699 4.869 4.170 0.000 0.000 0.288 180 I C 0.247 176.750 176.117 0.642 0.000 0.999 180 I CA -1.106 60.418 61.300 0.374 0.000 1.129 180 I CB 0.863 38.993 38.000 0.216 0.000 1.288 180 I HN 0.003 nan 8.210 nan 0.000 0.444 181 A N 6.507 129.672 122.820 0.575 0.000 2.259 181 A HA 0.717 5.037 4.320 0.000 0.000 0.278 181 A C -1.012 176.854 177.584 0.470 0.000 1.107 181 A CA -0.504 51.868 52.037 0.558 0.000 0.828 181 A CB 0.912 20.029 19.000 0.194 0.000 1.111 181 A HN 0.830 nan 8.150 nan 0.000 0.498 182 F N 0.408 120.323 119.950 -0.057 0.000 2.529 182 F HA 0.585 5.112 4.527 0.000 0.000 0.320 182 F C -1.161 174.513 175.800 -0.211 0.000 1.118 182 F CA -0.913 56.936 58.000 -0.251 0.000 0.915 182 F CB 1.900 40.401 39.000 -0.833 0.000 1.161 182 F HN 0.301 nan 8.300 nan 0.000 0.445 183 V N 5.539 125.203 119.914 -0.417 0.000 2.357 183 V HA 0.296 4.416 4.120 0.000 0.000 0.281 183 V C -0.249 175.374 176.094 -0.786 0.000 1.015 183 V CA -0.453 61.540 62.300 -0.511 0.000 0.827 183 V CB 1.032 32.709 31.823 -0.243 0.000 1.018 183 V HN 0.815 nan 8.190 nan 0.000 0.432 184 S N 3.886 118.997 115.700 -0.983 0.000 2.767 184 S HA 0.888 5.358 4.470 0.000 0.000 0.300 184 S C 0.514 174.880 174.600 -0.389 0.000 1.123 184 S CA 0.050 57.782 58.200 -0.780 0.000 0.992 184 S CB 1.938 64.579 63.200 -0.932 0.000 1.138 184 S HN 0.781 nan 8.310 nan 0.000 0.550 185 G N -0.038 108.623 108.800 -0.233 0.000 2.829 185 G HA2 0.434 4.394 3.960 0.000 0.000 0.173 185 G HA3 0.434 4.394 3.960 0.000 0.000 0.173 185 G C -0.497 174.117 174.900 -0.477 0.000 1.476 185 G CA -0.550 44.299 45.100 -0.418 0.000 1.072 185 G HN 0.862 nan 8.290 nan 0.000 0.577 186 T N 1.198 115.355 114.554 -0.662 0.000 2.738 186 T HA 0.015 4.365 4.350 0.000 0.000 0.277 186 T C 0.819 175.388 174.700 -0.218 0.000 0.981 186 T CA 0.094 61.965 62.100 -0.381 0.000 1.211 186 T CB 0.238 68.910 68.868 -0.326 0.000 0.932 186 T HN 0.286 nan 8.240 nan 0.000 0.522 187 L N 3.367 124.479 121.223 -0.185 0.000 2.650 187 L HA 0.132 4.472 4.340 0.000 0.000 0.239 187 L C 1.105 177.914 176.870 -0.102 0.000 1.412 187 L CA 0.531 55.299 54.840 -0.120 0.000 1.219 187 L CB -0.406 41.580 42.059 -0.123 0.000 1.534 187 L HN 0.780 nan 8.230 nan 0.000 0.430 188 E N -0.936 119.217 120.200 -0.078 0.000 2.756 188 E HA 0.063 4.413 4.350 0.000 0.000 0.218 188 E C -0.190 176.415 176.600 0.009 0.000 1.042 188 E CA -0.289 56.057 56.400 -0.089 0.000 1.713 188 E CB 0.407 30.043 29.700 -0.108 0.000 2.443 188 E HN 0.406 nan 8.360 nan 0.000 1.080 189 E N 2.940 123.144 120.200 0.007 0.000 2.558 189 E HA -0.059 4.291 4.350 0.000 0.000 0.255 189 E C -2.094 174.550 176.600 0.073 0.000 0.968 189 E CA -0.957 55.463 56.400 0.034 0.000 0.939 189 E CB 0.518 30.230 29.700 0.021 0.000 0.921 189 E HN 0.064 nan 8.360 nan 0.000 0.477 190 P HA -0.180 nan 4.420 nan 0.000 0.224 190 P C 0.633 177.923 177.300 -0.016 0.000 1.142 190 P CA 0.861 64.002 63.100 0.068 0.000 0.778 190 P CB 0.143 31.877 31.700 0.056 0.000 0.764 191 I N -1.922 118.611 120.570 -0.062 0.000 3.334 191 I HA -0.044 4.126 4.170 0.000 0.000 0.282 191 I C 1.289 177.323 176.117 -0.137 0.000 1.313 191 I CA 1.209 62.388 61.300 -0.201 0.000 1.396 191 I CB -1.226 36.633 38.000 -0.234 0.000 1.054 191 I HN 0.110 nan 8.210 nan 0.000 0.495 192 N N -0.536 118.159 118.700 -0.008 0.000 2.995 192 N HA -0.075 4.665 4.740 0.000 0.000 0.254 192 N C 1.703 177.297 175.510 0.140 0.000 0.967 192 N CA 0.252 53.345 53.050 0.072 0.000 1.054 192 N CB -0.074 38.455 38.487 0.069 0.000 1.615 192 N HN 0.201 nan 8.380 nan 0.000 0.766 193 H N 2.128 121.219 119.070 0.035 0.000 2.261 193 H HA -0.056 4.500 4.556 0.000 0.000 0.290 193 H C 1.165 176.530 175.328 0.062 0.000 1.081 193 H CA 2.864 58.938 56.048 0.044 0.000 1.196 193 H CB -0.526 29.246 29.762 0.017 0.000 1.350 193 H HN 0.261 nan 8.280 nan 0.000 0.498 194 A N -1.502 121.106 122.820 -0.353 0.000 2.370 194 A HA 0.284 4.604 4.320 0.000 0.000 0.238 194 A C 1.535 179.064 177.584 -0.091 0.000 1.289 194 A CA 0.314 52.131 52.037 -0.367 0.000 0.885 194 A CB -0.013 18.748 19.000 -0.398 0.000 0.961 194 A HN 0.415 nan 8.150 nan 0.000 0.499 195 K N -1.116 119.281 120.400 -0.006 0.000 2.722 195 K HA 0.304 4.624 4.320 0.000 0.000 0.239 195 K C 1.435 178.107 176.600 0.121 0.000 1.658 195 K CA 0.454 56.783 56.287 0.070 0.000 0.908 195 K CB -0.166 32.373 32.500 0.067 0.000 2.016 195 K HN 0.041 nan 8.250 nan 0.000 0.370 196 K N 0.749 121.217 120.400 0.114 0.000 2.160 196 K HA -0.106 4.214 4.320 0.000 0.000 0.206 196 K C 1.573 178.222 176.600 0.082 0.000 1.047 196 K CA 1.547 57.912 56.287 0.130 0.000 0.930 196 K CB 0.054 32.594 32.500 0.066 0.000 0.720 196 K HN -0.008 nan 8.250 nan 0.000 0.450 197 V N 0.813 120.819 119.914 0.154 0.000 2.379 197 V HA -0.145 3.975 4.120 0.000 0.000 0.243 197 V C 2.014 178.209 176.094 0.168 0.000 1.035 197 V CA 1.187 63.597 62.300 0.183 0.000 1.035 197 V CB -0.318 31.685 31.823 0.300 0.000 0.673 197 V HN 0.197 nan 8.190 nan 0.000 0.457 198 K N 0.822 121.302 120.400 0.134 0.000 2.127 198 K HA -0.215 4.105 4.320 0.000 0.000 0.208 198 K C 2.177 178.861 176.600 0.140 0.000 1.047 198 K CA 1.802 58.159 56.287 0.116 0.000 0.927 198 K CB -0.852 31.692 32.500 0.074 0.000 0.716 198 K HN 0.573 nan 8.250 nan 0.000 0.450 199 G N 0.384 109.274 108.800 0.151 0.000 2.433 199 G HA2 -0.306 3.654 3.960 0.000 0.000 0.216 199 G HA3 -0.306 3.654 3.960 0.000 0.000 0.216 199 G C 1.509 176.480 174.900 0.119 0.000 1.186 199 G CA 0.913 46.123 45.100 0.182 0.000 0.779 199 G HN 0.367 nan 8.290 nan 0.000 0.543 200 Y N 1.676 121.926 120.300 -0.083 0.000 2.081 200 Y HA -0.201 4.349 4.550 0.000 0.000 0.280 200 Y C 2.837 178.690 175.900 -0.079 0.000 1.163 200 Y CA 2.521 60.531 58.100 -0.150 0.000 1.135 200 Y CB -0.113 38.206 38.460 -0.236 0.000 0.970 200 Y HN 0.134 nan 8.280 nan 0.000 0.498 201 K N -0.112 120.351 120.400 0.105 0.000 2.211 201 K HA -0.184 4.136 4.320 0.000 0.000 0.203 201 K C 2.289 178.871 176.600 -0.030 0.000 1.050 201 K CA 1.285 57.575 56.287 0.006 0.000 0.945 201 K CB -0.195 32.382 32.500 0.129 0.000 0.732 201 K HN 0.356 nan 8.250 nan 0.000 0.451 202 R N 1.211 121.740 120.500 0.048 0.000 2.061 202 R HA -0.093 4.247 4.340 0.000 0.000 0.230 202 R C 2.241 178.594 176.300 0.088 0.000 1.140 202 R CA 1.481 57.665 56.100 0.139 0.000 0.940 202 R CB -0.327 30.151 30.300 0.298 0.000 0.839 202 R HN 0.144 nan 8.270 nan 0.000 0.429 203 A N 1.050 123.758 122.820 -0.188 0.000 2.076 203 A HA -0.108 4.212 4.320 0.000 0.000 0.220 203 A C 2.076 179.412 177.584 -0.413 0.000 1.160 203 A CA 1.121 52.703 52.037 -0.758 0.000 0.653 203 A CB -0.412 17.814 19.000 -1.290 0.000 0.801 203 A HN 0.362 nan 8.150 nan 0.000 0.455 204 L N -0.812 120.210 121.223 -0.336 0.000 2.004 204 L HA -0.120 4.220 4.340 0.000 0.000 0.205 204 L C 3.136 179.908 176.870 -0.163 0.000 1.089 204 L CA 1.804 56.466 54.840 -0.297 0.000 0.756 204 L CB -1.228 40.602 42.059 -0.383 0.000 0.900 204 L HN 0.585 nan 8.230 nan 0.000 0.440 205 T N -2.482 112.007 114.554 -0.109 0.000 2.685 205 T HA -0.329 4.021 4.350 0.000 0.000 0.268 205 T C 1.613 176.301 174.700 -0.021 0.000 1.034 205 T CA 1.908 63.978 62.100 -0.050 0.000 1.149 205 T CB -0.529 68.329 68.868 -0.016 0.000 0.860 205 T HN 0.370 nan 8.240 nan 0.000 0.449 206 E N 0.585 120.789 120.200 0.008 0.000 2.118 206 E HA -0.106 4.244 4.350 0.000 0.000 0.195 206 E C 2.012 178.624 176.600 0.020 0.000 0.992 206 E CA 1.160 57.593 56.400 0.054 0.000 0.804 206 E CB -0.319 29.489 29.700 0.180 0.000 0.741 206 E HN 0.533 nan 8.360 nan 0.000 0.458 207 S N -1.556 114.125 115.700 -0.031 0.000 2.575 207 S HA 0.201 4.671 4.470 0.000 0.000 0.215 207 S C 0.839 175.412 174.600 -0.046 0.000 0.966 207 S CA 0.612 58.787 58.200 -0.042 0.000 0.911 207 S CB 0.455 63.605 63.200 -0.085 0.000 0.780 207 S HN 0.582 nan 8.310 nan 0.000 0.514 208 G N 1.073 109.846 108.800 -0.045 0.000 2.136 208 G HA2 -0.207 3.753 3.960 0.000 0.000 0.242 208 G HA3 -0.207 3.753 3.960 0.000 0.000 0.242 208 G C -0.051 174.814 174.900 -0.059 0.000 0.989 208 G CA 0.237 45.312 45.100 -0.042 0.000 0.682 208 G HN 0.469 nan 8.290 nan 0.000 0.522 209 L N 0.171 121.340 121.223 -0.090 0.000 2.399 209 L HA 0.517 4.857 4.340 0.000 0.000 0.265 209 L C -1.283 175.512 176.870 -0.124 0.000 1.089 209 L CA -2.397 52.378 54.840 -0.109 0.000 0.802 209 L CB 0.836 42.808 42.059 -0.144 0.000 1.180 209 L HN -0.097 nan 8.230 nan 0.000 0.454 210 P HA 0.027 nan 4.420 nan 0.000 0.273 210 P C -0.941 176.261 177.300 -0.164 0.000 1.258 210 P CA -0.146 62.876 63.100 -0.131 0.000 0.802 210 P CB 0.407 32.024 31.700 -0.138 0.000 1.040 211 V N -3.106 116.744 119.914 -0.107 0.000 2.850 211 V HA 0.358 4.478 4.120 0.000 0.000 0.284 211 V C -0.436 175.669 176.094 0.018 0.000 0.940 211 V CA -0.834 61.440 62.300 -0.043 0.000 1.131 211 V CB 0.064 31.887 31.823 -0.000 0.000 1.024 211 V HN 0.443 nan 8.190 nan 0.000 0.513 212 R N -0.151 120.346 120.500 -0.005 0.000 2.486 212 R HA 0.526 4.866 4.340 0.000 0.000 0.286 212 R C -0.578 175.835 176.300 0.188 0.000 0.999 212 R CA -0.536 55.616 56.100 0.088 0.000 0.993 212 R CB 1.276 31.640 30.300 0.108 0.000 1.084 212 R HN 0.405 nan 8.270 nan 0.000 0.487 213 D N 1.361 121.856 120.400 0.158 0.000 2.977 213 D HA -0.015 4.625 4.640 0.000 0.000 0.241 213 D C 0.277 176.673 176.300 0.160 0.000 1.206 213 D CA 0.527 54.616 54.000 0.148 0.000 0.902 213 D CB 0.259 41.114 40.800 0.092 0.000 1.131 213 D HN 0.627 nan 8.370 nan 0.000 0.447 214 S N -0.786 115.082 115.700 0.279 0.000 2.893 214 S HA 0.037 4.507 4.470 0.000 0.000 0.258 214 S C 0.483 175.163 174.600 0.132 0.000 1.034 214 S CA -0.399 57.912 58.200 0.186 0.000 1.167 214 S CB 0.152 63.455 63.200 0.170 0.000 1.137 214 S HN 0.112 nan 8.310 nan 0.000 0.650 215 Y N 0.889 121.239 120.300 0.083 0.000 2.426 215 Y HA 0.530 5.080 4.550 0.000 0.000 0.249 215 Y C 0.517 176.422 175.900 0.009 0.000 1.103 215 Y CA -0.790 57.374 58.100 0.107 0.000 1.256 215 Y CB 0.564 39.185 38.460 0.269 0.000 1.208 215 Y HN 0.359 nan 8.280 nan 0.000 0.519 216 I N 1.637 122.292 120.570 0.141 0.000 2.313 216 I HA 0.412 4.582 4.170 0.000 0.000 0.286 216 I C -1.105 174.949 176.117 -0.105 0.000 1.091 216 I CA -0.414 60.870 61.300 -0.026 0.000 1.216 216 I CB 0.142 38.172 38.000 0.051 0.000 1.434 216 I HN -0.196 nan 8.210 nan 0.000 0.487 217 V N 7.145 126.940 119.914 -0.200 0.000 2.715 217 V HA 0.461 4.581 4.120 0.000 0.000 0.310 217 V C -0.111 175.808 176.094 -0.290 0.000 1.054 217 V CA -0.347 61.835 62.300 -0.197 0.000 0.928 217 V CB 2.136 33.866 31.823 -0.155 0.000 1.007 217 V HN 0.818 nan 8.190 nan 0.000 0.437 218 E N 3.449 123.508 120.200 -0.236 0.000 2.561 218 E HA 0.778 5.128 4.350 0.000 0.000 0.254 218 E C -0.205 176.260 176.600 -0.226 0.000 1.213 218 E CA 0.084 56.332 56.400 -0.254 0.000 0.995 218 E CB 1.935 31.512 29.700 -0.204 0.000 1.233 218 E HN 1.176 nan 8.360 nan 0.000 0.556 219 G N 0.938 109.596 108.800 -0.236 0.000 2.350 219 G HA2 0.075 4.035 3.960 0.000 0.000 0.305 219 G HA3 0.075 4.035 3.960 0.000 0.000 0.305 219 G C -1.507 173.243 174.900 -0.250 0.000 1.479 219 G CA -0.595 44.382 45.100 -0.205 0.000 0.949 219 G HN 0.581 nan 8.290 nan 0.000 0.651 220 D N -0.939 119.341 120.400 -0.201 0.000 2.325 220 D HA 0.238 4.878 4.640 0.000 0.000 0.237 220 D C 0.488 176.684 176.300 -0.173 0.000 1.328 220 D CA 0.497 54.365 54.000 -0.218 0.000 0.918 220 D CB 0.392 41.126 40.800 -0.109 0.000 1.156 220 D HN 0.340 nan 8.370 nan 0.000 0.485 221 Y N -0.727 119.519 120.300 -0.090 0.000 2.537 221 Y HA 0.146 4.696 4.550 0.000 0.000 0.303 221 Y C 0.739 176.607 175.900 -0.053 0.000 1.176 221 Y CA -0.325 57.720 58.100 -0.091 0.000 1.273 221 Y CB -1.014 37.389 38.460 -0.095 0.000 1.110 221 Y HN 0.186 nan 8.280 nan 0.000 0.518 222 T N -3.994 110.608 114.554 0.080 0.000 2.910 222 T HA -0.005 4.345 4.350 0.000 0.000 0.293 222 T C 1.016 175.748 174.700 0.053 0.000 1.015 222 T CA -0.567 61.577 62.100 0.072 0.000 1.094 222 T CB 0.827 69.720 68.868 0.042 0.000 0.968 222 T HN 0.387 nan 8.240 nan 0.000 0.521 223 Y N 1.744 122.046 120.300 0.003 0.000 2.384 223 Y HA -0.147 4.403 4.550 0.000 0.000 0.289 223 Y C 1.625 177.522 175.900 -0.006 0.000 1.152 223 Y CA 1.711 59.807 58.100 -0.007 0.000 1.258 223 Y CB -0.281 38.176 38.460 -0.005 0.000 0.979 223 Y HN 0.735 nan 8.280 nan 0.000 0.549 224 D N -0.715 119.632 120.400 -0.088 0.000 2.202 224 D HA -0.136 4.504 4.640 0.000 0.000 0.214 224 D C 2.422 178.626 176.300 -0.159 0.000 0.967 224 D CA 1.595 55.512 54.000 -0.138 0.000 0.871 224 D CB -0.376 40.436 40.800 0.020 0.000 1.020 224 D HN 0.475 nan 8.370 nan 0.000 0.474 225 S N 0.812 116.450 115.700 -0.104 0.000 2.413 225 S HA -0.202 4.268 4.470 0.000 0.000 0.237 225 S C 2.143 176.656 174.600 -0.144 0.000 1.044 225 S CA 1.730 59.862 58.200 -0.112 0.000 1.024 225 S CB -1.115 62.022 63.200 -0.104 0.000 0.829 225 S HN 0.280 nan 8.310 nan 0.000 0.475 226 G N 2.140 110.832 108.800 -0.179 0.000 2.434 226 G HA2 -0.014 3.946 3.960 0.000 0.000 0.214 226 G HA3 -0.014 3.946 3.960 0.000 0.000 0.214 226 G C 1.409 176.189 174.900 -0.199 0.000 1.202 226 G CA 0.869 45.852 45.100 -0.195 0.000 0.788 226 G HN 0.555 nan 8.290 nan 0.000 0.539 227 I N 1.888 122.294 120.570 -0.274 0.000 2.091 227 I HA -0.361 3.809 4.170 0.000 0.000 0.240 227 I C 2.980 179.024 176.117 -0.121 0.000 1.046 227 I CA 2.275 63.453 61.300 -0.205 0.000 1.306 227 I CB -0.669 37.202 38.000 -0.214 0.000 1.018 227 I HN 0.507 nan 8.210 nan 0.000 0.404 228 E N 2.055 122.189 120.200 -0.110 0.000 2.085 228 E HA -0.241 4.109 4.350 0.000 0.000 0.194 228 E C 2.246 178.794 176.600 -0.087 0.000 0.994 228 E CA 1.437 57.788 56.400 -0.082 0.000 0.801 228 E CB -0.487 29.169 29.700 -0.074 0.000 0.743 228 E HN 0.528 nan 8.360 nan 0.000 0.453 229 A N 1.599 124.355 122.820 -0.107 0.000 2.024 229 A HA -0.116 4.204 4.320 0.000 0.000 0.220 229 A C 2.486 180.013 177.584 -0.095 0.000 1.164 229 A CA 1.547 53.517 52.037 -0.111 0.000 0.643 229 A CB -0.712 18.206 19.000 -0.137 0.000 0.806 229 A HN 0.198 nan 8.150 nan 0.000 0.451 230 V N -0.139 119.722 119.914 -0.088 0.000 2.229 230 V HA -0.261 3.859 4.120 0.000 0.000 0.243 230 V C 2.319 178.381 176.094 -0.053 0.000 1.042 230 V CA 2.213 64.474 62.300 -0.064 0.000 1.000 230 V CB -1.051 30.739 31.823 -0.055 0.000 0.637 230 V HN 0.621 nan 8.190 nan 0.000 0.446 231 E N -0.032 120.139 120.200 -0.049 0.000 2.150 231 E HA -0.218 4.132 4.350 0.000 0.000 0.193 231 E C 2.188 178.759 176.600 -0.047 0.000 0.985 231 E CA 0.874 57.250 56.400 -0.040 0.000 0.814 231 E CB -0.141 29.541 29.700 -0.032 0.000 0.752 231 E HN 0.495 nan 8.360 nan 0.000 0.466 232 K N 0.622 120.987 120.400 -0.058 0.000 2.442 232 K HA -0.095 4.225 4.320 0.000 0.000 0.198 232 K C 1.606 178.164 176.600 -0.071 0.000 1.042 232 K CA 0.558 56.808 56.287 -0.061 0.000 0.958 232 K CB 0.236 32.695 32.500 -0.068 0.000 0.766 232 K HN 0.111 nan 8.250 nan 0.000 0.474 233 L N -0.401 120.776 121.223 -0.077 0.000 2.347 233 L HA 0.048 4.388 4.340 0.000 0.000 0.196 233 L C 1.805 178.621 176.870 -0.090 0.000 1.072 233 L CA 0.093 54.872 54.840 -0.102 0.000 0.817 233 L CB -0.157 41.837 42.059 -0.109 0.000 1.029 233 L HN 0.063 nan 8.230 nan 0.000 0.478 234 L N 0.459 121.645 121.223 -0.060 0.000 2.556 234 L HA -0.159 4.181 4.340 0.000 0.000 0.230 234 L C 0.064 176.912 176.870 -0.036 0.000 1.163 234 L CA 1.022 55.838 54.840 -0.040 0.000 0.819 234 L CB -0.351 41.696 42.059 -0.021 0.000 0.939 234 L HN 0.290 nan 8.230 nan 0.000 0.452 235 E N -0.160 120.013 120.200 -0.045 0.000 2.593 235 E HA 0.376 4.726 4.350 0.000 0.000 0.232 235 E C -0.511 176.064 176.600 -0.042 0.000 1.026 235 E CA -0.136 56.243 56.400 -0.035 0.000 0.772 235 E CB 1.169 30.851 29.700 -0.029 0.000 1.310 235 E HN 0.047 nan 8.360 nan 0.000 0.413 236 E N 0.895 121.070 120.200 -0.042 0.000 2.377 236 E HA 0.099 4.449 4.350 0.000 0.000 0.266 236 E C 0.012 176.599 176.600 -0.021 0.000 1.111 236 E CA -0.447 55.929 56.400 -0.039 0.000 0.889 236 E CB 0.602 30.260 29.700 -0.070 0.000 1.644 236 E HN 0.098 nan 8.360 nan 0.000 0.464 237 D N 0.455 120.850 120.400 -0.008 0.000 2.549 237 D HA -0.233 4.407 4.640 0.000 0.000 0.199 237 D C 0.536 176.845 176.300 0.016 0.000 1.034 237 D CA 2.041 56.049 54.000 0.014 0.000 0.880 237 D CB 0.171 40.993 40.800 0.036 0.000 1.044 237 D HN 0.407 nan 8.370 nan 0.000 0.469 238 E N -0.032 120.181 120.200 0.021 0.000 3.371 238 E HA 0.462 4.812 4.350 0.000 0.000 0.263 238 E C 0.013 176.615 176.600 0.004 0.000 0.652 238 E CA -0.618 55.800 56.400 0.030 0.000 1.779 238 E CB 1.100 30.841 29.700 0.067 0.000 1.956 238 E HN -0.099 nan 8.360 nan 0.000 0.401 239 K N 1.344 121.753 120.400 0.015 0.000 2.606 239 K HA 0.287 4.607 4.320 0.000 0.000 0.259 239 K C -2.862 173.756 176.600 0.030 0.000 1.001 239 K CA -1.349 54.934 56.287 -0.007 0.000 0.881 239 K CB 2.064 34.569 32.500 0.008 0.000 1.288 239 K HN 0.168 nan 8.250 nan 0.000 0.452 240 P HA -0.074 nan 4.420 nan 0.000 0.261 240 P C 0.985 178.368 177.300 0.138 0.000 1.183 240 P CA 0.309 63.468 63.100 0.098 0.000 0.761 240 P CB 0.657 32.364 31.700 0.013 0.000 0.785 241 T N 0.911 115.591 114.554 0.210 0.000 2.881 241 T HA 0.084 4.434 4.350 0.000 0.000 0.270 241 T C 0.644 175.517 174.700 0.287 0.000 1.068 241 T CA 0.910 63.170 62.100 0.267 0.000 1.131 241 T CB -0.107 68.966 68.868 0.341 0.000 0.871 241 T HN 0.509 nan 8.240 nan 0.000 0.479 242 A N -0.198 122.725 122.820 0.173 0.000 2.604 242 A HA 0.719 5.039 4.320 0.000 0.000 0.295 242 A C -1.379 176.248 177.584 0.072 0.000 1.067 242 A CA -1.125 50.900 52.037 -0.020 0.000 0.683 242 A CB 1.167 19.845 19.000 -0.536 0.000 1.281 242 A HN 0.398 nan 8.150 nan 0.000 0.407 243 I N 0.571 121.191 120.570 0.083 0.000 2.740 243 I HA 0.547 4.717 4.170 0.000 0.000 0.303 243 I C -1.148 175.128 176.117 0.265 0.000 1.044 243 I CA -0.598 60.807 61.300 0.174 0.000 1.064 243 I CB 2.108 40.178 38.000 0.117 0.000 1.249 243 I HN 0.626 nan 8.210 nan 0.000 0.433 244 F N 5.910 125.963 119.950 0.171 0.000 2.426 244 F HA 0.628 5.155 4.527 0.000 0.000 0.348 244 F C -0.771 175.195 175.800 0.276 0.000 1.124 244 F CA -1.054 57.070 58.000 0.208 0.000 1.008 244 F CB 1.133 40.275 39.000 0.237 0.000 1.139 244 F HN 0.032 nan 8.300 nan 0.000 0.452 245 V N 6.487 126.352 119.914 -0.081 0.000 2.427 245 V HA 0.369 4.489 4.120 0.000 0.000 0.286 245 V C 1.104 177.007 176.094 -0.319 0.000 1.034 245 V CA -0.120 62.069 62.300 -0.184 0.000 0.893 245 V CB 1.047 32.846 31.823 -0.039 0.000 0.982 245 V HN 0.954 nan 8.190 nan 0.000 0.452 246 G N 3.282 111.923 108.800 -0.264 0.000 2.471 246 G HA2 0.031 3.991 3.960 0.000 0.000 0.219 246 G HA3 0.031 3.991 3.960 0.000 0.000 0.219 246 G C 0.587 175.396 174.900 -0.152 0.000 1.125 246 G CA 0.764 45.731 45.100 -0.222 0.000 0.775 246 G HN 0.628 nan 8.290 nan 0.000 0.548 247 T N -0.783 113.732 114.554 -0.065 0.000 2.896 247 T HA 0.350 4.700 4.350 0.000 0.000 0.297 247 T C -0.055 174.667 174.700 0.036 0.000 1.108 247 T CA -0.610 61.480 62.100 -0.016 0.000 1.004 247 T CB 2.329 71.142 68.868 -0.091 0.000 1.159 247 T HN -0.150 nan 8.240 nan 0.000 0.499 248 D N 0.966 121.406 120.400 0.067 0.000 2.075 248 D HA -0.091 4.549 4.640 0.000 0.000 0.196 248 D C 1.898 178.220 176.300 0.037 0.000 0.985 248 D CA 1.149 55.184 54.000 0.059 0.000 0.834 248 D CB -0.020 40.817 40.800 0.062 0.000 0.987 248 D HN 0.784 nan 8.370 nan 0.000 0.452 249 E N 0.073 120.298 120.200 0.042 0.000 2.171 249 E HA -0.200 4.150 4.350 0.000 0.000 0.197 249 E C 1.829 178.468 176.600 0.064 0.000 0.997 249 E CA 0.732 57.173 56.400 0.069 0.000 0.810 249 E CB -0.170 29.573 29.700 0.073 0.000 0.738 249 E HN 0.196 nan 8.360 nan 0.000 0.467 250 M N -0.499 119.113 119.600 0.019 0.000 2.659 250 M HA 0.050 4.530 4.480 0.000 0.000 0.243 250 M C 1.341 177.604 176.300 -0.061 0.000 1.111 250 M CA 0.704 55.989 55.300 -0.025 0.000 1.070 250 M CB 0.256 32.849 32.600 -0.011 0.000 1.525 250 M HN 0.239 nan 8.290 nan 0.000 0.517 251 A N -0.716 122.085 122.820 -0.032 0.000 2.026 251 A HA 0.153 4.473 4.320 0.000 0.000 0.201 251 A C 1.465 179.020 177.584 -0.048 0.000 1.318 251 A CA 0.059 52.077 52.037 -0.031 0.000 0.857 251 A CB -0.111 18.895 19.000 0.010 0.000 0.939 251 A HN 0.404 nan 8.150 nan 0.000 0.476 252 L N 0.648 121.847 121.223 -0.040 0.000 2.043 252 L HA -0.114 4.226 4.340 0.000 0.000 0.212 252 L C 2.406 179.193 176.870 -0.138 0.000 1.075 252 L CA 1.947 56.725 54.840 -0.104 0.000 0.752 252 L CB -1.006 41.016 42.059 -0.061 0.000 0.891 252 L HN 0.410 nan 8.230 nan 0.000 0.432 253 G N -1.844 106.816 108.800 -0.233 0.000 3.094 253 G HA2 0.150 4.110 3.960 0.000 0.000 0.208 253 G HA3 0.150 4.110 3.960 0.000 0.000 0.208 253 G C 1.050 175.786 174.900 -0.273 0.000 1.189 253 G CA 0.563 45.309 45.100 -0.590 0.000 0.856 253 G HN 0.291 nan 8.290 nan 0.000 0.510 254 V N -0.591 119.248 119.914 -0.125 0.000 3.539 254 V HA 0.220 4.340 4.120 0.000 0.000 0.262 254 V C 2.236 178.331 176.094 0.001 0.000 1.381 254 V CA 0.084 62.346 62.300 -0.063 0.000 1.060 254 V CB 0.145 31.940 31.823 -0.047 0.000 0.842 254 V HN 0.348 nan 8.190 nan 0.000 0.445 255 I N -0.055 120.531 120.570 0.027 0.000 2.385 255 I HA -0.080 4.090 4.170 0.000 0.000 0.244 255 I C 2.235 178.466 176.117 0.189 0.000 1.089 255 I CA 1.285 62.642 61.300 0.095 0.000 1.410 255 I CB -0.382 37.675 38.000 0.095 0.000 1.117 255 I HN 0.343 nan 8.210 nan 0.000 0.429 256 H N 0.391 119.493 119.070 0.053 0.000 2.560 256 H HA -0.056 4.500 4.556 0.000 0.000 0.283 256 H C 2.117 177.460 175.328 0.025 0.000 1.028 256 H CA 0.405 56.498 56.048 0.076 0.000 1.221 256 H CB 0.127 30.003 29.762 0.189 0.000 1.363 256 H HN 0.414 nan 8.280 nan 0.000 0.594 257 G N 0.403 109.262 108.800 0.098 0.000 2.447 257 G HA2 -0.074 3.886 3.960 0.000 0.000 0.211 257 G HA3 -0.074 3.886 3.960 0.000 0.000 0.211 257 G C 1.770 176.688 174.900 0.029 0.000 1.184 257 G CA 0.420 45.533 45.100 0.021 0.000 0.813 257 G HN 0.365 nan 8.290 nan 0.000 0.540 258 A N 0.422 123.264 122.820 0.037 0.000 2.259 258 A HA 0.032 4.352 4.320 0.000 0.000 0.212 258 A C 2.127 179.736 177.584 0.042 0.000 1.178 258 A CA 1.774 53.832 52.037 0.036 0.000 0.734 258 A CB -0.370 18.656 19.000 0.043 0.000 0.774 258 A HN 0.573 nan 8.150 nan 0.000 0.481 259 Q N 0.237 120.069 119.800 0.053 0.000 1.969 259 Q HA -0.202 4.138 4.340 0.000 0.000 0.198 259 Q C 1.162 177.173 176.000 0.020 0.000 0.978 259 Q CA 1.698 57.524 55.803 0.038 0.000 0.830 259 Q CB -0.321 28.438 28.738 0.034 0.000 0.896 259 Q HN 0.462 nan 8.270 nan 0.000 0.431 260 D N 0.660 121.072 120.400 0.020 0.000 2.103 260 D HA -0.175 4.465 4.640 0.000 0.000 0.190 260 D C 1.693 177.999 176.300 0.009 0.000 0.997 260 D CA 1.067 55.074 54.000 0.012 0.000 0.833 260 D CB -0.364 40.443 40.800 0.013 0.000 0.961 260 D HN 0.119 nan 8.370 nan 0.000 0.447 261 R N 0.727 121.232 120.500 0.009 0.000 2.387 261 R HA 0.034 4.374 4.340 0.000 0.000 0.203 261 R C 0.410 176.717 176.300 0.011 0.000 1.121 261 R CA 0.469 56.573 56.100 0.007 0.000 1.129 261 R CB -1.214 29.088 30.300 0.005 0.000 0.905 261 R HN 0.265 nan 8.270 nan 0.000 0.477 262 G N 1.363 110.170 108.800 0.012 0.000 2.334 262 G HA2 -0.264 3.696 3.960 0.000 0.000 0.279 262 G HA3 -0.264 3.696 3.960 0.000 0.000 0.279 262 G C -0.251 174.659 174.900 0.018 0.000 0.918 262 G CA 0.343 45.451 45.100 0.013 0.000 1.314 262 G HN 0.302 nan 8.290 nan 0.000 0.463 263 L N 0.315 121.553 121.223 0.024 0.000 2.350 263 L HA 0.517 4.857 4.340 0.000 0.000 0.260 263 L C -0.012 176.880 176.870 0.037 0.000 1.015 263 L CA -1.271 53.587 54.840 0.030 0.000 0.821 263 L CB 2.054 44.133 42.059 0.033 0.000 1.370 263 L HN 0.281 nan 8.230 nan 0.000 0.416 264 N N 0.311 119.035 118.700 0.040 0.000 2.438 264 N HA 0.226 4.966 4.740 0.000 0.000 0.282 264 N C 0.604 176.147 175.510 0.056 0.000 1.037 264 N CA -0.241 52.836 53.050 0.045 0.000 0.942 264 N CB 2.149 40.661 38.487 0.041 0.000 1.136 264 N HN 0.373 nan 8.380 nan 0.000 0.481 265 V N 6.315 126.265 119.914 0.061 0.000 2.221 265 V HA -0.177 3.943 4.120 0.000 0.000 0.244 265 V C -0.770 175.368 176.094 0.073 0.000 1.043 265 V CA 1.646 63.987 62.300 0.068 0.000 0.996 265 V CB -1.790 30.077 31.823 0.074 0.000 0.636 265 V HN 0.626 nan 8.190 nan 0.000 0.454 266 P HA -0.171 nan 4.420 nan 0.000 0.217 266 P C 1.299 178.654 177.300 0.092 0.000 1.158 266 P CA 1.956 65.104 63.100 0.080 0.000 0.887 266 P CB -0.169 31.573 31.700 0.070 0.000 0.792 267 N N -1.140 117.607 118.700 0.078 0.000 2.124 267 N HA -0.086 4.654 4.740 0.000 0.000 0.189 267 N C 1.433 176.997 175.510 0.090 0.000 1.050 267 N CA 1.096 54.192 53.050 0.077 0.000 0.848 267 N CB -1.023 37.497 38.487 0.055 0.000 1.027 267 N HN 0.144 nan 8.380 nan 0.000 0.435 268 D N 1.671 122.117 120.400 0.076 0.000 2.120 268 D HA -0.102 4.538 4.640 0.000 0.000 0.191 268 D C 1.037 177.406 176.300 0.116 0.000 0.994 268 D CA 1.065 55.113 54.000 0.079 0.000 0.838 268 D CB -0.066 40.771 40.800 0.061 0.000 0.976 268 D HN 0.275 nan 8.370 nan 0.000 0.447 269 L N -1.006 120.281 121.223 0.107 0.000 2.385 269 L HA 0.556 4.896 4.340 0.000 0.000 0.273 269 L C -0.586 176.331 176.870 0.078 0.000 0.990 269 L CA -0.843 54.066 54.840 0.115 0.000 0.821 269 L CB 2.593 44.701 42.059 0.081 0.000 1.279 269 L HN -0.218 nan 8.230 nan 0.000 0.412 270 E N 3.630 123.843 120.200 0.021 0.000 2.349 270 E HA 0.597 4.947 4.350 0.000 0.000 0.262 270 E C -0.965 175.623 176.600 -0.020 0.000 1.088 270 E CA -0.532 55.854 56.400 -0.024 0.000 0.899 270 E CB 2.393 32.016 29.700 -0.128 0.000 1.044 270 E HN 0.576 nan 8.360 nan 0.000 0.420 271 I N 2.830 123.416 120.570 0.026 0.000 2.571 271 I HA 0.221 4.391 4.170 0.000 0.000 0.286 271 I C -1.127 175.036 176.117 0.077 0.000 1.134 271 I CA -0.575 60.762 61.300 0.062 0.000 1.052 271 I CB 1.567 39.606 38.000 0.065 0.000 1.237 271 I HN 0.349 nan 8.210 nan 0.000 0.435 272 I N 5.564 126.206 120.570 0.120 0.000 2.404 272 I HA 0.654 4.824 4.170 0.000 0.000 0.293 272 I C 0.316 176.571 176.117 0.230 0.000 0.992 272 I CA 0.111 61.476 61.300 0.107 0.000 1.149 272 I CB 1.530 39.552 38.000 0.037 0.000 1.315 272 I HN 0.645 nan 8.210 nan 0.000 0.446 273 G N 6.036 114.929 108.800 0.154 0.000 2.606 273 G HA2 0.511 4.471 3.960 0.000 0.000 0.262 273 G HA3 0.511 4.471 3.960 0.000 0.000 0.262 273 G C -1.675 173.402 174.900 0.295 0.000 1.394 273 G CA -0.328 44.893 45.100 0.201 0.000 1.044 273 G HN 0.460 nan 8.290 nan 0.000 0.553 274 F N -1.255 118.752 119.950 0.094 0.000 2.608 274 F HA 0.466 4.993 4.527 0.000 0.000 0.309 274 F C 0.059 175.900 175.800 0.068 0.000 1.103 274 F CA -0.475 57.592 58.000 0.110 0.000 0.954 274 F CB 2.225 41.304 39.000 0.131 0.000 1.267 274 F HN 0.592 nan 8.300 nan 0.000 0.444 275 D N 1.459 121.997 120.400 0.230 0.000 2.206 275 D HA -0.259 4.381 4.640 0.000 0.000 0.204 275 D C 0.012 176.318 176.300 0.009 0.000 1.368 275 D CA 1.741 55.847 54.000 0.176 0.000 1.622 275 D CB -1.036 39.927 40.800 0.272 0.000 1.406 275 D HN 0.784 nan 8.370 nan 0.000 0.592 276 N N 0.221 118.926 118.700 0.009 0.000 2.648 276 N HA -0.187 4.553 4.740 0.000 0.000 0.265 276 N C -0.378 175.123 175.510 -0.015 0.000 1.100 276 N CA 1.593 54.631 53.050 -0.021 0.000 0.715 276 N CB -0.562 37.889 38.487 -0.059 0.000 0.881 276 N HN 0.651 nan 8.380 nan 0.000 0.548 277 T N -1.835 112.722 114.554 0.005 0.000 2.893 277 T HA 0.459 4.809 4.350 0.000 0.000 0.279 277 T C 1.382 176.082 174.700 0.001 0.000 0.991 277 T CA -0.600 61.500 62.100 0.000 0.000 0.950 277 T CB 1.076 69.954 68.868 0.017 0.000 1.223 277 T HN 0.301 nan 8.240 nan 0.000 0.585 278 R N -0.362 120.138 120.500 -0.000 0.000 2.159 278 R HA 0.053 4.393 4.340 0.000 0.000 0.237 278 R C 1.734 178.037 176.300 0.006 0.000 1.131 278 R CA 0.901 57.001 56.100 -0.000 0.000 0.982 278 R CB -0.810 29.489 30.300 -0.001 0.000 0.868 278 R HN 0.555 nan 8.270 nan 0.000 0.453 279 L N 0.884 122.113 121.223 0.010 0.000 2.762 279 L HA -0.026 4.314 4.340 0.000 0.000 0.250 279 L C 0.958 177.835 176.870 0.012 0.000 1.160 279 L CA 0.337 55.183 54.840 0.011 0.000 0.951 279 L CB -0.029 42.040 42.059 0.017 0.000 1.148 279 L HN 0.108 nan 8.230 nan 0.000 0.424 280 S N -2.568 113.139 115.700 0.012 0.000 2.619 280 S HA -0.035 4.435 4.470 0.000 0.000 0.238 280 S C 1.705 176.314 174.600 0.016 0.000 1.068 280 S CA 0.227 58.435 58.200 0.013 0.000 0.926 280 S CB 0.647 63.852 63.200 0.009 0.000 0.864 280 S HN 0.365 nan 8.310 nan 0.000 0.493 281 T N 1.158 115.719 114.554 0.013 0.000 3.069 281 T HA 0.342 4.692 4.350 0.000 0.000 0.252 281 T C 0.959 175.669 174.700 0.017 0.000 1.053 281 T CA 0.130 62.239 62.100 0.015 0.000 0.964 281 T CB -0.208 68.665 68.868 0.009 0.000 1.005 281 T HN 0.204 nan 8.240 nan 0.000 0.532 282 M N 0.987 120.597 119.600 0.017 0.000 2.333 282 M HA 0.307 4.787 4.480 0.000 0.000 0.257 282 M C -0.288 176.030 176.300 0.030 0.000 1.078 282 M CA -0.031 55.280 55.300 0.019 0.000 1.005 282 M CB 1.077 33.684 32.600 0.011 0.000 1.444 282 M HN 0.006 nan 8.290 nan 0.000 0.496 283 V N 0.007 119.940 119.914 0.033 0.000 3.193 283 V HA 0.563 4.683 4.120 0.000 0.000 0.320 283 V C -0.442 175.697 176.094 0.076 0.000 1.112 283 V CA -0.902 61.429 62.300 0.051 0.000 1.026 283 V CB 2.000 33.834 31.823 0.018 0.000 1.128 283 V HN 0.164 nan 8.190 nan 0.000 0.452 284 R N 2.139 122.711 120.500 0.121 0.000 2.510 284 R HA 0.540 4.880 4.340 0.000 0.000 0.294 284 R C -2.670 173.709 176.300 0.131 0.000 1.056 284 R CA -1.500 54.666 56.100 0.109 0.000 0.918 284 R CB 1.535 31.894 30.300 0.098 0.000 1.187 284 R HN 0.637 nan 8.270 nan 0.000 0.437 285 P HA 0.048 nan 4.420 nan 0.000 0.280 285 P C -0.785 176.555 177.300 0.067 0.000 1.278 285 P CA -0.380 62.765 63.100 0.075 0.000 0.787 285 P CB 0.588 32.331 31.700 0.071 0.000 1.163 286 Q N -0.016 119.818 119.800 0.058 0.000 2.297 286 Q HA 0.154 4.494 4.340 0.000 0.000 0.267 286 Q C -0.264 175.765 176.000 0.049 0.000 1.006 286 Q CA -0.371 55.462 55.803 0.050 0.000 0.896 286 Q CB 0.460 29.228 28.738 0.050 0.000 1.186 286 Q HN 0.290 nan 8.270 nan 0.000 0.392 287 L N 4.394 125.640 121.223 0.037 0.000 2.342 287 L HA 0.123 4.463 4.340 0.000 0.000 0.285 287 L C 0.111 176.991 176.870 0.016 0.000 1.095 287 L CA 0.104 54.963 54.840 0.031 0.000 0.843 287 L CB 0.359 42.433 42.059 0.026 0.000 1.201 287 L HN 0.570 nan 8.230 nan 0.000 0.445 288 T N 1.721 116.282 114.554 0.011 0.000 2.900 288 T HA 0.479 4.829 4.350 0.000 0.000 0.307 288 T C 0.246 174.905 174.700 -0.070 0.000 1.065 288 T CA -0.476 61.593 62.100 -0.053 0.000 1.105 288 T CB 0.922 69.746 68.868 -0.073 0.000 0.979 288 T HN 0.745 nan 8.240 nan 0.000 0.544 289 S N 1.165 116.784 115.700 -0.135 0.000 2.582 289 S HA 0.340 4.810 4.470 0.000 0.000 0.287 289 S C -0.662 173.844 174.600 -0.157 0.000 1.146 289 S CA -0.899 57.252 58.200 -0.081 0.000 0.941 289 S CB 1.050 64.239 63.200 -0.017 0.000 1.115 289 S HN 0.825 nan 8.310 nan 0.000 0.458 290 V N 4.938 124.745 119.914 -0.179 0.000 2.584 290 V HA 0.053 4.173 4.120 0.000 0.000 0.303 290 V C 0.461 176.347 176.094 -0.346 0.000 1.035 290 V CA 0.354 62.454 62.300 -0.334 0.000 1.172 290 V CB 0.543 31.989 31.823 -0.628 0.000 0.896 290 V HN 0.645 nan 8.190 nan 0.000 0.486 291 V N 5.760 125.528 119.914 -0.242 0.000 2.546 291 V HA 0.367 4.487 4.120 0.000 0.000 0.284 291 V C 0.060 176.045 176.094 -0.183 0.000 1.050 291 V CA -0.347 61.851 62.300 -0.171 0.000 0.981 291 V CB 1.324 33.089 31.823 -0.097 0.000 0.990 291 V HN 0.958 nan 8.190 nan 0.000 0.474 292 Q N 5.936 125.655 119.800 -0.136 0.000 2.290 292 Q HA 0.385 4.725 4.340 0.000 0.000 0.269 292 Q C -2.518 173.420 176.000 -0.103 0.000 1.016 292 Q CA -1.676 54.062 55.803 -0.109 0.000 0.754 292 Q CB 2.744 31.457 28.738 -0.041 0.000 1.247 292 Q HN 0.564 nan 8.270 nan 0.000 0.451 293 P HA -0.001 nan 4.420 nan 0.000 0.228 293 P C 0.781 178.055 177.300 -0.045 0.000 1.748 293 P CA -0.134 62.944 63.100 -0.038 0.000 0.909 293 P CB 0.188 31.881 31.700 -0.011 0.000 1.882 294 M N -0.123 119.399 119.600 -0.130 0.000 2.124 294 M HA -0.253 4.227 4.480 0.000 0.000 0.253 294 M C 1.865 178.139 176.300 -0.042 0.000 1.077 294 M CA 2.130 57.320 55.300 -0.183 0.000 1.085 294 M CB -1.702 30.681 32.600 -0.362 0.000 1.320 294 M HN 0.188 nan 8.290 nan 0.000 0.404 295 Y N 1.091 121.334 120.300 -0.094 0.000 2.097 295 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 295 Y C 1.990 177.873 175.900 -0.027 0.000 1.152 295 Y CA 2.222 60.295 58.100 -0.045 0.000 1.136 295 Y CB -0.340 38.100 38.460 -0.034 0.000 0.975 295 Y HN 0.289 nan 8.280 nan 0.000 0.498 296 D N 0.411 120.867 120.400 0.094 0.000 2.104 296 D HA -0.215 4.425 4.640 0.000 0.000 0.194 296 D C 2.064 178.318 176.300 -0.076 0.000 0.994 296 D CA 2.141 56.144 54.000 0.004 0.000 0.830 296 D CB -0.438 40.397 40.800 0.058 0.000 0.959 296 D HN 0.505 nan 8.370 nan 0.000 0.452 297 I N 0.204 120.742 120.570 -0.053 0.000 2.850 297 I HA -0.085 4.085 4.170 0.000 0.000 0.266 297 I C 2.205 178.282 176.117 -0.065 0.000 1.257 297 I CA 0.720 61.996 61.300 -0.040 0.000 1.465 297 I CB -0.397 37.595 38.000 -0.014 0.000 1.091 297 I HN -0.006 nan 8.210 nan 0.000 0.467 298 G N 0.740 109.457 108.800 -0.137 0.000 2.473 298 G HA2 -0.050 3.910 3.960 0.000 0.000 0.212 298 G HA3 -0.050 3.910 3.960 0.000 0.000 0.212 298 G C 1.877 176.649 174.900 -0.213 0.000 1.211 298 G CA 0.630 45.627 45.100 -0.171 0.000 0.813 298 G HN 0.412 nan 8.290 nan 0.000 0.541 299 A N 0.113 122.717 122.820 -0.359 0.000 1.940 299 A HA 0.061 4.381 4.320 0.000 0.000 0.219 299 A C 2.585 180.089 177.584 -0.133 0.000 1.176 299 A CA 1.918 53.794 52.037 -0.269 0.000 0.631 299 A CB -0.653 18.154 19.000 -0.322 0.000 0.814 299 A HN 0.260 nan 8.150 nan 0.000 0.446 300 V N -0.192 119.659 119.914 -0.105 0.000 2.261 300 V HA -0.248 3.872 4.120 0.000 0.000 0.246 300 V C 3.075 179.135 176.094 -0.057 0.000 1.047 300 V CA 1.939 64.204 62.300 -0.059 0.000 1.015 300 V CB -1.314 30.488 31.823 -0.035 0.000 0.642 300 V HN 0.616 nan 8.190 nan 0.000 0.446 301 A N -0.853 121.937 122.820 -0.049 0.000 1.986 301 A HA -0.286 4.034 4.320 0.000 0.000 0.220 301 A C 2.245 179.796 177.584 -0.055 0.000 1.171 301 A CA 2.298 54.317 52.037 -0.031 0.000 0.640 301 A CB -0.508 18.486 19.000 -0.011 0.000 0.811 301 A HN 0.422 nan 8.150 nan 0.000 0.451 302 M N -1.381 118.168 119.600 -0.086 0.000 2.123 302 M HA -0.073 4.407 4.480 0.000 0.000 0.263 302 M C 2.227 178.416 176.300 -0.185 0.000 1.069 302 M CA 1.812 57.041 55.300 -0.118 0.000 1.133 302 M CB -0.768 31.770 32.600 -0.104 0.000 1.356 302 M HN 0.470 nan 8.290 nan 0.000 0.415 303 R N 0.743 121.132 120.500 -0.184 0.000 2.094 303 R HA -0.137 4.203 4.340 0.000 0.000 0.239 303 R C 2.174 178.343 176.300 -0.218 0.000 1.137 303 R CA 1.701 57.641 56.100 -0.268 0.000 0.943 303 R CB -1.334 28.875 30.300 -0.150 0.000 0.850 303 R HN 0.438 nan 8.270 nan 0.000 0.433 304 L N 0.093 121.252 121.223 -0.106 0.000 2.129 304 L HA -0.203 4.137 4.340 0.000 0.000 0.212 304 L C 2.081 178.971 176.870 0.034 0.000 1.087 304 L CA 1.660 56.480 54.840 -0.033 0.000 0.757 304 L CB -0.255 41.826 42.059 0.037 0.000 0.896 304 L HN 0.399 nan 8.230 nan 0.000 0.434 305 L N -0.499 120.710 121.223 -0.023 0.000 2.179 305 L HA -0.131 4.209 4.340 0.000 0.000 0.208 305 L C 2.593 179.380 176.870 -0.138 0.000 1.096 305 L CA 1.770 56.605 54.840 -0.009 0.000 0.779 305 L CB -0.318 41.685 42.059 -0.093 0.000 0.922 305 L HN 0.394 nan 8.230 nan 0.000 0.443 306 T N -3.507 110.855 114.554 -0.320 0.000 3.051 306 T HA -0.157 4.193 4.350 0.000 0.000 0.269 306 T C 1.783 176.323 174.700 -0.266 0.000 1.127 306 T CA 1.277 63.104 62.100 -0.454 0.000 1.107 306 T CB -0.272 68.105 68.868 -0.818 0.000 0.898 306 T HN 0.351 nan 8.240 nan 0.000 0.517 307 K N -0.542 119.735 120.400 -0.204 0.000 2.044 307 K HA 0.122 4.442 4.320 0.000 0.000 0.204 307 K C 1.971 178.483 176.600 -0.146 0.000 1.045 307 K CA 0.988 57.161 56.287 -0.189 0.000 0.951 307 K CB -0.252 32.087 32.500 -0.268 0.000 0.738 307 K HN 0.297 nan 8.250 nan 0.000 0.443 308 Y N 1.248 121.495 120.300 -0.088 0.000 2.165 308 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 308 Y C 2.303 178.177 175.900 -0.042 0.000 1.155 308 Y CA 1.528 59.593 58.100 -0.058 0.000 1.164 308 Y CB -0.247 38.176 38.460 -0.062 0.000 0.978 308 Y HN 0.056 nan 8.280 nan 0.000 0.513 309 M N -0.521 119.137 119.600 0.097 0.000 2.067 309 M HA -0.217 4.263 4.480 0.000 0.000 0.260 309 M C 1.109 177.463 176.300 0.090 0.000 1.069 309 M CA 1.575 56.920 55.300 0.075 0.000 1.117 309 M CB -0.434 32.176 32.600 0.017 0.000 1.334 309 M HN 0.127 nan 8.290 nan 0.000 0.407 310 N N 0.929 119.669 118.700 0.066 0.000 2.421 310 N HA 0.014 4.754 4.740 0.000 0.000 0.201 310 N C -0.500 175.034 175.510 0.039 0.000 1.198 310 N CA 0.344 53.441 53.050 0.080 0.000 0.838 310 N CB -0.162 38.381 38.487 0.094 0.000 1.011 310 N HN 0.078 nan 8.380 nan 0.000 0.463 311 K N 0.890 121.305 120.400 0.025 0.000 4.007 311 K HA -0.203 4.117 4.320 0.000 0.000 0.279 311 K C -0.404 176.179 176.600 -0.028 0.000 0.919 311 K CA 0.626 56.914 56.287 0.003 0.000 0.800 311 K CB -1.130 31.383 32.500 0.022 0.000 1.572 311 K HN 0.438 nan 8.250 nan 0.000 0.443 312 E N -0.771 119.383 120.200 -0.076 0.000 2.405 312 E HA 0.456 4.806 4.350 0.000 0.000 0.249 312 E C -0.016 176.505 176.600 -0.132 0.000 1.028 312 E CA -0.692 55.659 56.400 -0.081 0.000 0.897 312 E CB 1.030 30.682 29.700 -0.080 0.000 1.262 312 E HN 0.398 nan 8.360 nan 0.000 0.442 313 T N -1.421 113.066 114.554 -0.112 0.000 2.875 313 T HA 0.509 4.859 4.350 0.000 0.000 0.284 313 T C -0.209 174.394 174.700 -0.162 0.000 0.995 313 T CA -0.772 61.254 62.100 -0.124 0.000 1.060 313 T CB 0.978 69.802 68.868 -0.072 0.000 0.967 313 T HN 0.092 nan 8.240 nan 0.000 0.476 314 V N 2.420 122.223 119.914 -0.186 0.000 2.604 314 V HA 0.326 4.446 4.120 0.000 0.000 0.305 314 V C 0.083 176.120 176.094 -0.094 0.000 1.043 314 V CA -0.668 61.523 62.300 -0.182 0.000 0.888 314 V CB 2.020 33.660 31.823 -0.305 0.000 0.995 314 V HN 1.012 nan 8.190 nan 0.000 0.429 315 D N 1.380 121.742 120.400 -0.062 0.000 2.369 315 D HA 0.069 4.709 4.640 0.000 0.000 0.231 315 D C 0.690 176.979 176.300 -0.017 0.000 0.967 315 D CA 0.685 54.664 54.000 -0.034 0.000 0.905 315 D CB 0.662 41.447 40.800 -0.026 0.000 1.044 315 D HN 0.453 nan 8.370 nan 0.000 0.487 316 S N -0.424 115.269 115.700 -0.012 0.000 2.473 316 S HA 0.286 4.756 4.470 0.000 0.000 0.307 316 S C 0.188 174.808 174.600 0.032 0.000 1.094 316 S CA -0.559 57.647 58.200 0.010 0.000 1.070 316 S CB 1.626 64.831 63.200 0.009 0.000 1.019 316 S HN -0.010 nan 8.310 nan 0.000 0.480 317 S N 4.474 120.210 115.700 0.061 0.000 2.602 317 S HA 0.434 4.904 4.470 0.000 0.000 0.240 317 S C -0.340 174.308 174.600 0.080 0.000 0.992 317 S CA -0.359 57.910 58.200 0.114 0.000 0.971 317 S CB -0.185 63.105 63.200 0.150 0.000 0.855 317 S HN 0.610 nan 8.310 nan 0.000 0.481 318 I N 2.601 123.205 120.570 0.056 0.000 2.628 318 I HA 0.288 4.458 4.170 0.000 0.000 0.271 318 I C -0.743 175.397 176.117 0.039 0.000 1.237 318 I CA -0.230 61.099 61.300 0.048 0.000 1.036 318 I CB 1.317 39.342 38.000 0.042 0.000 1.285 318 I HN -0.055 nan 8.210 nan 0.000 0.500 319 V N 4.522 124.459 119.914 0.038 0.000 2.644 319 V HA 0.438 4.558 4.120 0.000 0.000 0.295 319 V C 0.579 176.689 176.094 0.026 0.000 1.053 319 V CA -0.492 61.823 62.300 0.026 0.000 0.987 319 V CB 2.053 33.889 31.823 0.021 0.000 1.006 319 V HN 0.492 nan 8.190 nan 0.000 0.472 320 E N 2.867 123.076 120.200 0.015 0.000 3.132 320 E HA 0.274 4.624 4.350 0.000 0.000 0.241 320 E C -1.177 175.421 176.600 -0.002 0.000 1.196 320 E CA -0.689 55.717 56.400 0.010 0.000 0.869 320 E CB 1.568 31.276 29.700 0.013 0.000 1.387 320 E HN 0.409 nan 8.360 nan 0.000 0.393 321 L N 3.143 124.362 121.223 -0.006 0.000 2.517 321 L HA 0.001 4.341 4.340 0.000 0.000 0.294 321 L C -1.750 175.109 176.870 -0.018 0.000 1.264 321 L CA -0.275 54.557 54.840 -0.013 0.000 0.839 321 L CB -0.353 41.698 42.059 -0.014 0.000 1.098 321 L HN 0.285 nan 8.230 nan 0.000 0.525 322 P HA 0.190 nan 4.420 nan 0.000 0.279 322 P C -1.339 175.933 177.300 -0.046 0.000 1.252 322 P CA -0.189 62.872 63.100 -0.064 0.000 0.811 322 P CB 0.997 32.643 31.700 -0.089 0.000 1.035 323 H N 0.672 119.685 119.070 -0.095 0.000 2.834 323 H HA 0.746 5.302 4.556 0.000 0.000 0.369 323 H C -0.439 174.828 175.328 -0.102 0.000 1.174 323 H CA -0.918 55.056 56.048 -0.123 0.000 1.165 323 H CB 2.436 32.094 29.762 -0.174 0.000 1.820 323 H HN 0.587 nan 8.280 nan 0.000 0.558 324 R N 0.807 121.314 120.500 0.011 0.000 3.015 324 R HA 0.604 4.944 4.340 0.000 0.000 0.258 324 R C -1.427 174.866 176.300 -0.012 0.000 1.172 324 R CA -0.923 55.160 56.100 -0.027 0.000 1.003 324 R CB 1.173 31.444 30.300 -0.049 0.000 1.326 324 R HN 0.385 nan 8.270 nan 0.000 0.449 325 I N 0.558 121.095 120.570 -0.055 0.000 2.569 325 I HA 0.392 4.562 4.170 0.000 0.000 0.296 325 I C -0.746 175.243 176.117 -0.214 0.000 1.028 325 I CA -0.663 60.501 61.300 -0.227 0.000 1.082 325 I CB 1.940 39.720 38.000 -0.367 0.000 1.264 325 I HN 0.689 nan 8.210 nan 0.000 0.429 326 E N 5.525 125.549 120.200 -0.294 0.000 2.346 326 E HA 0.329 4.679 4.350 0.000 0.000 0.239 326 E C -1.318 175.185 176.600 -0.162 0.000 0.943 326 E CA -0.654 55.673 56.400 -0.121 0.000 0.751 326 E CB 0.786 30.445 29.700 -0.067 0.000 1.241 326 E HN 0.204 nan 8.360 nan 0.000 0.423 327 F N 2.465 122.418 119.950 0.006 0.000 2.504 327 F HA 0.226 4.753 4.527 0.000 0.000 0.369 327 F C 1.862 177.671 175.800 0.014 0.000 1.082 327 F CA 0.099 58.107 58.000 0.013 0.000 1.216 327 F CB 0.747 39.753 39.000 0.011 0.000 1.108 327 F HN 0.262 nan 8.300 nan 0.000 0.554 328 R N 1.219 121.808 120.500 0.148 0.000 2.125 328 R HA 0.150 4.490 4.340 0.000 0.000 0.195 328 R C 1.028 177.385 176.300 0.096 0.000 1.138 328 R CA 0.325 56.484 56.100 0.098 0.000 1.123 328 R CB 0.262 30.595 30.300 0.055 0.000 1.049 328 R HN 0.744 nan 8.270 nan 0.000 0.503 329 Q N -1.239 118.620 119.800 0.098 0.000 1.374 329 Q HA 0.011 4.351 4.340 0.000 0.000 0.145 329 Q C 0.665 176.717 176.000 0.087 0.000 0.627 329 Q CA 0.183 56.037 55.803 0.085 0.000 0.641 329 Q CB 0.026 28.803 28.738 0.066 0.000 1.126 329 Q HN 0.122 nan 8.270 nan 0.000 0.343 330 S N 0.735 116.486 115.700 0.086 0.000 2.653 330 S HA 0.010 4.481 4.470 0.000 0.000 0.233 330 S C 0.082 174.740 174.600 0.096 0.000 0.970 330 S CA 1.308 59.557 58.200 0.081 0.000 0.947 330 S CB -0.238 63.003 63.200 0.068 0.000 0.771 330 S HN 0.483 nan 8.310 nan 0.000 0.538 331 T N -1.225 113.402 114.554 0.121 0.000 3.087 331 T HA 0.341 4.691 4.350 0.000 0.000 0.351 331 T C -0.884 173.899 174.700 0.138 0.000 1.520 331 T CA -1.208 60.978 62.100 0.144 0.000 1.111 331 T CB 1.040 70.026 68.868 0.196 0.000 1.353 331 T HN -0.054 nan 8.240 nan 0.000 0.481 332 K N 0.000 120.461 120.400 0.101 0.000 2.780 332 K HA 0.000 4.320 4.320 0.000 0.000 0.191 332 K CA 0.000 56.320 56.287 0.055 0.000 0.838 332 K CB 0.000 32.522 32.500 0.037 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543