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_B DATA FIRST_RESID 1 DATA SEQUENCE MNVTIYDVAR EASVSMATVS RVVNGNPNVK PSTRKKVLET IERLGYRPNA 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 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 2 N N 1.184 119.856 118.700 -0.045 0.000 2.395 2 N HA 0.098 4.839 4.740 0.001 0.000 0.175 2 N C 0.044 175.542 175.510 -0.020 0.000 1.029 2 N CA 0.428 53.459 53.050 -0.031 0.000 0.897 2 N CB 1.080 39.552 38.487 -0.026 0.000 0.991 2 N HN 0.189 nan 8.380 nan 0.000 0.441 3 V N 0.221 120.131 119.914 -0.007 0.000 2.383 3 V HA 0.440 4.560 4.120 0.001 0.000 0.275 3 V C 0.280 176.431 176.094 0.096 0.000 1.036 3 V CA -0.644 61.684 62.300 0.048 0.000 0.889 3 V CB 0.921 32.791 31.823 0.078 0.000 0.985 3 V HN -0.043 nan 8.190 nan 0.000 0.459 4 T N 3.184 117.835 114.554 0.160 0.000 2.905 4 T HA 0.446 4.796 4.350 0.001 0.000 0.283 4 T C 1.036 175.991 174.700 0.425 0.000 1.031 4 T CA -0.539 61.725 62.100 0.272 0.000 1.002 4 T CB 1.703 70.674 68.868 0.171 0.000 1.200 4 T HN 0.650 nan 8.240 nan 0.000 0.560 5 I N 0.950 121.802 120.570 0.470 0.000 2.335 5 I HA -0.119 4.051 4.170 0.001 0.000 0.251 5 I C 1.708 177.920 176.117 0.158 0.000 1.129 5 I CA 1.640 63.036 61.300 0.161 0.000 1.402 5 I CB -0.283 37.787 38.000 0.116 0.000 1.069 5 I HN 0.858 nan 8.210 nan 0.000 0.424 6 Y N 1.314 121.651 120.300 0.061 0.000 2.274 6 Y HA -0.295 4.255 4.550 0.001 0.000 0.290 6 Y C 2.165 178.081 175.900 0.027 0.000 1.145 6 Y CA 1.415 59.535 58.100 0.033 0.000 1.203 6 Y CB 0.111 38.594 38.460 0.039 0.000 0.984 6 Y HN 0.300 nan 8.280 nan 0.000 0.533 7 D N -0.815 119.715 120.400 0.216 0.000 2.213 7 D HA -0.110 4.530 4.640 0.001 0.000 0.205 7 D C 2.183 178.534 176.300 0.085 0.000 0.961 7 D CA 0.974 55.039 54.000 0.108 0.000 0.853 7 D CB 0.120 40.962 40.800 0.070 0.000 0.967 7 D HN 0.264 nan 8.370 nan 0.000 0.496 8 V N 2.052 122.003 119.914 0.063 0.000 2.283 8 V HA -0.203 3.917 4.120 0.001 0.000 0.243 8 V C 2.707 178.798 176.094 -0.005 0.000 1.039 8 V CA 1.679 63.974 62.300 -0.009 0.000 1.016 8 V CB -0.880 30.859 31.823 -0.140 0.000 0.650 8 V HN 0.122 nan 8.190 nan 0.000 0.449 9 A N 0.595 123.417 122.820 0.003 0.000 1.881 9 A HA -0.315 4.006 4.320 0.001 0.000 0.219 9 A C 2.338 179.937 177.584 0.024 0.000 1.215 9 A CA 2.433 54.472 52.037 0.004 0.000 0.648 9 A CB -0.613 18.394 19.000 0.011 0.000 0.832 9 A HN 0.455 nan 8.150 nan 0.000 0.455 10 R N -0.749 119.790 120.500 0.064 0.000 2.113 10 R HA -0.167 4.174 4.340 0.001 0.000 0.231 10 R C 1.989 178.308 176.300 0.031 0.000 1.129 10 R CA 1.799 57.934 56.100 0.059 0.000 0.915 10 R CB -1.273 29.078 30.300 0.084 0.000 0.837 10 R HN 0.661 nan 8.270 nan 0.000 0.430 11 E N 0.395 120.612 120.200 0.028 0.000 2.273 11 E HA -0.115 4.235 4.350 0.001 0.000 0.198 11 E C 1.319 177.922 176.600 0.006 0.000 1.002 11 E CA 1.353 57.763 56.400 0.016 0.000 0.828 11 E CB -0.058 29.651 29.700 0.016 0.000 0.747 11 E HN 0.438 nan 8.360 nan 0.000 0.491 12 A N -1.008 121.812 122.820 -0.000 0.000 2.348 12 A HA 0.222 4.543 4.320 0.001 0.000 0.224 12 A C 1.107 178.687 177.584 -0.007 0.000 1.227 12 A CA 0.709 52.740 52.037 -0.010 0.000 0.885 12 A CB 0.029 19.015 19.000 -0.024 0.000 0.933 12 A HN 0.104 nan 8.150 nan 0.000 0.506 13 S N -1.163 114.537 115.700 0.000 0.000 3.473 13 S HA -0.176 4.294 4.470 0.001 0.000 0.339 13 S C 0.394 174.991 174.600 -0.006 0.000 1.148 13 S CA 0.904 59.105 58.200 0.001 0.000 0.969 13 S CB -2.424 60.776 63.200 0.000 0.000 0.936 13 S HN 1.846 nan 8.310 nan 0.000 0.530 14 V N -1.790 118.117 119.914 -0.011 0.000 3.229 14 V HA 0.956 5.076 4.120 0.001 0.000 0.310 14 V C 0.564 176.644 176.094 -0.023 0.000 1.206 14 V CA -0.155 62.134 62.300 -0.019 0.000 1.051 14 V CB 1.361 33.169 31.823 -0.026 0.000 1.183 14 V HN 0.499 nan 8.190 nan 0.000 0.466 15 S N -0.270 115.412 115.700 -0.030 0.000 2.616 15 S HA 0.354 4.825 4.470 0.001 0.000 0.277 15 S C 0.880 175.452 174.600 -0.048 0.000 1.234 15 S CA -0.170 58.007 58.200 -0.039 0.000 1.028 15 S CB 0.927 64.105 63.200 -0.038 0.000 0.988 15 S HN 0.923 nan 8.310 nan 0.000 0.522 16 M N 3.699 123.262 119.600 -0.062 0.000 2.202 16 M HA -0.087 4.394 4.480 0.001 0.000 0.262 16 M C 1.831 178.099 176.300 -0.054 0.000 1.063 16 M CA 1.981 57.242 55.300 -0.065 0.000 1.097 16 M CB -0.533 32.006 32.600 -0.101 0.000 1.382 16 M HN 0.878 nan 8.290 nan 0.000 0.413 17 A N -0.911 121.880 122.820 -0.049 0.000 2.014 17 A HA -0.088 4.232 4.320 0.001 0.000 0.218 17 A C 1.984 179.546 177.584 -0.036 0.000 1.163 17 A CA 1.877 53.891 52.037 -0.038 0.000 0.652 17 A CB -0.842 18.137 19.000 -0.034 0.000 0.808 17 A HN 0.511 nan 8.150 nan 0.000 0.449 18 T N -0.305 114.225 114.554 -0.040 0.000 2.643 18 T HA -0.099 4.251 4.350 0.001 0.000 0.256 18 T C 1.941 176.610 174.700 -0.052 0.000 1.061 18 T CA 1.615 63.691 62.100 -0.040 0.000 1.163 18 T CB -0.564 68.281 68.868 -0.038 0.000 0.865 18 T HN 0.115 nan 8.240 nan 0.000 0.407 19 V N 1.619 121.492 119.914 -0.068 0.000 2.252 19 V HA -0.269 3.851 4.120 0.001 0.000 0.255 19 V C 2.691 178.725 176.094 -0.099 0.000 1.071 19 V CA 2.352 64.589 62.300 -0.105 0.000 1.050 19 V CB -1.130 30.607 31.823 -0.144 0.000 0.654 19 V HN 0.549 nan 8.190 nan 0.000 0.448 20 S N -0.777 114.881 115.700 -0.069 0.000 2.369 20 S HA -0.299 4.171 4.470 0.001 0.000 0.225 20 S C 2.118 176.698 174.600 -0.033 0.000 1.043 20 S CA 2.260 60.435 58.200 -0.041 0.000 1.074 20 S CB -0.291 62.897 63.200 -0.021 0.000 0.962 20 S HN 0.585 nan 8.310 nan 0.000 0.433 21 R N 0.234 120.715 120.500 -0.031 0.000 2.122 21 R HA -0.129 4.211 4.340 0.001 0.000 0.236 21 R C 2.457 178.741 176.300 -0.026 0.000 1.129 21 R CA 1.930 58.016 56.100 -0.024 0.000 0.925 21 R CB -1.356 28.931 30.300 -0.022 0.000 0.850 21 R HN 0.567 nan 8.270 nan 0.000 0.431 22 V N 0.332 120.225 119.914 -0.036 0.000 2.453 22 V HA -0.206 3.914 4.120 0.001 0.000 0.252 22 V C 2.066 178.140 176.094 -0.034 0.000 1.068 22 V CA 1.977 64.255 62.300 -0.036 0.000 1.070 22 V CB -0.419 31.377 31.823 -0.046 0.000 0.664 22 V HN 0.151 nan 8.190 nan 0.000 0.461 23 V N 1.423 121.311 119.914 -0.042 0.000 2.307 23 V HA -0.165 3.955 4.120 0.001 0.000 0.245 23 V C 2.136 178.229 176.094 -0.001 0.000 1.045 23 V CA 2.393 64.681 62.300 -0.021 0.000 1.024 23 V CB -0.967 30.848 31.823 -0.013 0.000 0.651 23 V HN 0.707 nan 8.190 nan 0.000 0.449 24 N N 0.112 118.809 118.700 -0.004 0.000 2.322 24 N HA 0.102 4.842 4.740 0.001 0.000 0.216 24 N C 1.546 177.053 175.510 -0.005 0.000 1.144 24 N CA 0.845 53.894 53.050 -0.002 0.000 0.830 24 N CB 0.722 39.208 38.487 -0.001 0.000 1.034 24 N HN 0.589 nan 8.380 nan 0.000 0.484 25 G N 2.011 110.806 108.800 -0.008 0.000 2.249 25 G HA2 -0.389 3.571 3.960 0.001 0.000 0.269 25 G HA3 -0.389 3.571 3.960 0.001 0.000 0.269 25 G C 0.242 175.138 174.900 -0.007 0.000 0.979 25 G CA 0.494 45.590 45.100 -0.008 0.000 0.644 25 G HN 0.644 nan 8.290 nan 0.000 0.546 26 N N 1.707 120.403 118.700 -0.007 0.000 2.034 26 N HA 0.086 4.826 4.740 0.001 0.000 0.293 26 N C -1.897 173.609 175.510 -0.007 0.000 1.336 26 N CA 0.023 53.069 53.050 -0.006 0.000 0.819 26 N CB 0.587 39.069 38.487 -0.007 0.000 1.071 26 N HN 0.243 nan 8.380 nan 0.000 0.495 27 P HA 0.148 nan 4.420 nan 0.000 0.280 27 P C -1.245 176.052 177.300 -0.005 0.000 1.300 27 P CA 0.126 63.223 63.100 -0.005 0.000 0.785 27 P CB 0.283 31.982 31.700 -0.003 0.000 0.874 28 N N 1.151 119.847 118.700 -0.007 0.000 3.514 28 N HA 0.052 4.792 4.740 0.001 0.000 0.141 28 N C -1.361 174.143 175.510 -0.010 0.000 1.024 28 N CA -0.187 52.859 53.050 -0.008 0.000 2.902 28 N CB 0.158 38.641 38.487 -0.008 0.000 1.202 28 N HN 0.078 nan 8.380 nan 0.000 0.789 29 V N 1.111 121.019 119.914 -0.011 0.000 2.735 29 V HA 0.370 4.490 4.120 0.001 0.000 0.310 29 V C -0.079 176.009 176.094 -0.011 0.000 1.061 29 V CA -0.724 61.568 62.300 -0.013 0.000 0.913 29 V CB 2.290 34.103 31.823 -0.015 0.000 1.005 29 V HN 0.045 nan 8.190 nan 0.000 0.428 30 K N 4.768 125.161 120.400 -0.011 0.000 2.285 30 K HA 0.314 4.635 4.320 0.001 0.000 0.286 30 K C -1.838 174.756 176.600 -0.010 0.000 1.072 30 K CA -1.704 54.577 56.287 -0.009 0.000 0.913 30 K CB 1.589 34.084 32.500 -0.009 0.000 1.067 30 K HN 0.301 nan 8.250 nan 0.000 0.479 31 P HA -0.306 nan 4.420 nan 0.000 0.217 31 P C 1.115 178.410 177.300 -0.009 0.000 1.162 31 P CA 1.881 64.976 63.100 -0.008 0.000 0.901 31 P CB 0.121 31.817 31.700 -0.007 0.000 0.793 32 S N -1.535 114.160 115.700 -0.008 0.000 2.441 32 S HA -0.232 4.238 4.470 0.001 0.000 0.242 32 S C 1.851 176.445 174.600 -0.009 0.000 1.018 32 S CA 2.140 60.336 58.200 -0.007 0.000 0.988 32 S CB -1.920 61.276 63.200 -0.006 0.000 0.778 32 S HN 0.399 nan 8.310 nan 0.000 0.498 33 T N -1.053 113.495 114.554 -0.011 0.000 3.023 33 T HA 0.231 4.582 4.350 0.001 0.000 0.249 33 T C 1.761 176.451 174.700 -0.017 0.000 1.050 33 T CA 0.294 62.386 62.100 -0.014 0.000 1.088 33 T CB -0.254 68.606 68.868 -0.015 0.000 0.946 33 T HN 0.475 nan 8.240 nan 0.000 0.480 34 R N 0.971 121.461 120.500 -0.016 0.000 2.092 34 R HA 0.033 4.373 4.340 0.001 0.000 0.231 34 R C 2.476 178.765 176.300 -0.017 0.000 1.119 34 R CA 0.895 56.984 56.100 -0.019 0.000 0.970 34 R CB -0.172 30.119 30.300 -0.016 0.000 0.864 34 R HN 0.128 nan 8.270 nan 0.000 0.440 35 K N 1.585 121.977 120.400 -0.013 0.000 1.969 35 K HA -0.215 4.105 4.320 0.001 0.000 0.216 35 K C 1.857 178.450 176.600 -0.013 0.000 1.048 35 K CA 2.099 58.380 56.287 -0.011 0.000 0.948 35 K CB -0.453 32.043 32.500 -0.008 0.000 0.726 35 K HN 0.006 nan 8.250 nan 0.000 0.442 36 K N 0.787 121.179 120.400 -0.013 0.000 2.044 36 K HA -0.200 4.121 4.320 0.001 0.000 0.224 36 K C 2.028 178.617 176.600 -0.019 0.000 1.056 36 K CA 2.486 58.765 56.287 -0.013 0.000 0.962 36 K CB -1.022 31.470 32.500 -0.013 0.000 0.730 36 K HN 0.059 nan 8.250 nan 0.000 0.453 37 V N 0.867 120.765 119.914 -0.027 0.000 2.214 37 V HA -0.265 3.855 4.120 0.001 0.000 0.244 37 V C 2.439 178.508 176.094 -0.041 0.000 1.045 37 V CA 2.185 64.460 62.300 -0.041 0.000 0.993 37 V CB -0.677 31.115 31.823 -0.053 0.000 0.633 37 V HN 0.507 nan 8.190 nan 0.000 0.449 38 L N 0.251 121.452 121.223 -0.036 0.000 2.151 38 L HA -0.356 3.985 4.340 0.001 0.000 0.219 38 L C 2.796 179.658 176.870 -0.013 0.000 1.083 38 L CA 2.618 57.442 54.840 -0.026 0.000 0.782 38 L CB -0.399 41.650 42.059 -0.017 0.000 0.891 38 L HN 0.710 nan 8.230 nan 0.000 0.439 39 E N -2.208 117.986 120.200 -0.010 0.000 2.076 39 E HA -0.174 4.176 4.350 0.001 0.000 0.190 39 E C 1.730 178.331 176.600 0.002 0.000 0.979 39 E CA 1.440 57.839 56.400 -0.001 0.000 0.807 39 E CB -0.595 29.104 29.700 -0.002 0.000 0.761 39 E HN 0.302 nan 8.360 nan 0.000 0.454 40 T N 1.125 115.675 114.554 -0.006 0.000 2.996 40 T HA -0.048 4.302 4.350 0.001 0.000 0.271 40 T C 1.633 176.337 174.700 0.005 0.000 1.126 40 T CA 0.965 63.063 62.100 -0.003 0.000 1.103 40 T CB -0.154 68.706 68.868 -0.013 0.000 0.870 40 T HN 0.234 nan 8.240 nan 0.000 0.528 41 I N -0.103 120.468 120.570 0.002 0.000 3.035 41 I HA 0.085 4.256 4.170 0.001 0.000 0.271 41 I C 2.378 178.537 176.117 0.069 0.000 1.190 41 I CA 0.555 61.877 61.300 0.035 0.000 1.472 41 I CB 0.028 38.024 38.000 -0.007 0.000 1.116 41 I HN 0.050 nan 8.210 nan 0.000 0.443 42 E N 1.171 121.395 120.200 0.039 0.000 2.358 42 E HA -0.049 4.302 4.350 0.001 0.000 0.195 42 E C 2.083 178.702 176.600 0.032 0.000 1.010 42 E CA 0.922 57.344 56.400 0.037 0.000 0.856 42 E CB 0.180 29.894 29.700 0.023 0.000 0.795 42 E HN 0.306 nan 8.360 nan 0.000 0.504 43 R N -1.055 119.463 120.500 0.030 0.000 2.121 43 R HA 0.125 4.465 4.340 0.001 0.000 0.206 43 R C 1.748 178.066 176.300 0.032 0.000 1.094 43 R CA 0.219 56.334 56.100 0.025 0.000 1.055 43 R CB -0.301 30.009 30.300 0.018 0.000 0.964 43 R HN 0.099 nan 8.270 nan 0.000 0.473 44 L N 0.873 122.121 121.223 0.042 0.000 2.456 44 L HA 0.069 4.410 4.340 0.001 0.000 0.224 44 L C 1.072 177.982 176.870 0.066 0.000 1.148 44 L CA 1.885 56.756 54.840 0.052 0.000 0.825 44 L CB -0.560 41.537 42.059 0.062 0.000 0.937 44 L HN 0.555 nan 8.230 nan 0.000 0.450 45 G N -2.039 106.803 108.800 0.071 0.000 2.205 45 G HA2 -0.413 3.547 3.960 0.001 0.000 0.261 45 G HA3 -0.413 3.547 3.960 0.001 0.000 0.261 45 G C 0.445 175.394 174.900 0.081 0.000 0.980 45 G CA 0.284 45.421 45.100 0.060 0.000 0.632 45 G HN 0.476 nan 8.290 nan 0.000 0.533 46 Y N 2.258 122.560 120.300 0.002 0.000 2.981 46 Y HA 0.165 4.716 4.550 0.001 0.000 0.359 46 Y C 0.836 176.738 175.900 0.003 0.000 1.271 46 Y CA 1.133 59.236 58.100 0.005 0.000 1.617 46 Y CB 0.263 38.728 38.460 0.009 0.000 1.154 46 Y HN 0.461 nan 8.280 nan 0.000 0.570 47 R N 8.278 128.461 120.500 -0.529 0.000 2.513 47 R HA 0.454 4.795 4.340 0.001 0.000 0.301 47 R C -2.858 173.013 176.300 -0.715 0.000 0.968 47 R CA -2.176 53.704 56.100 -0.365 0.000 0.872 47 R CB 1.408 31.594 30.300 -0.189 0.000 1.177 47 R HN 0.457 nan 8.270 nan 0.000 0.444 48 P HA 0.023 nan 4.420 nan 0.000 0.269 48 P C -1.084 176.119 177.300 -0.161 0.000 1.209 48 P CA -0.332 62.617 63.100 -0.251 0.000 0.776 48 P CB 0.542 32.304 31.700 0.104 0.000 0.876 49 N N 1.714 120.357 118.700 -0.095 0.000 2.558 49 N HA 0.173 4.913 4.740 0.001 0.000 0.233 49 N C 1.140 176.639 175.510 -0.018 0.000 1.038 49 N CA -0.158 52.857 53.050 -0.059 0.000 0.934 49 N CB 0.607 39.066 38.487 -0.046 0.000 1.175 49 N HN 0.325 nan 8.380 nan 0.000 0.512 50 A N 3.538 126.346 122.820 -0.020 0.000 1.915 50 A HA -0.209 4.112 4.320 0.001 0.000 0.220 50 A C 2.015 179.597 177.584 -0.003 0.000 1.198 50 A CA 2.179 54.210 52.037 -0.009 0.000 0.647 50 A CB -0.700 18.292 19.000 -0.013 0.000 0.825 50 A HN 0.490 nan 8.150 nan 0.000 0.456 51 V N -0.414 119.497 119.914 -0.005 0.000 2.343 51 V HA -0.254 3.866 4.120 0.001 0.000 0.247 51 V C 3.033 179.131 176.094 0.006 0.000 1.051 51 V CA 2.080 64.380 62.300 -0.000 0.000 1.036 51 V CB -1.413 30.408 31.823 -0.003 0.000 0.654 51 V HN 0.674 nan 8.190 nan 0.000 0.451 52 A N 0.347 123.172 122.820 0.009 0.000 1.902 52 A HA -0.259 4.061 4.320 0.001 0.000 0.217 52 A C 2.360 179.957 177.584 0.022 0.000 1.181 52 A CA 2.176 54.224 52.037 0.019 0.000 0.623 52 A CB -0.541 18.477 19.000 0.029 0.000 0.818 52 A HN 0.560 nan 8.150 nan 0.000 0.443 53 R N -0.589 119.925 120.500 0.023 0.000 2.109 53 R HA -0.083 4.257 4.340 0.001 0.000 0.227 53 R C 2.311 178.620 176.300 0.015 0.000 1.132 53 R CA 2.125 58.239 56.100 0.022 0.000 0.907 53 R CB -1.206 29.106 30.300 0.021 0.000 0.825 53 R HN 0.341 nan 8.270 nan 0.000 0.432 54 G N 1.876 110.682 108.800 0.010 0.000 2.597 54 G HA2 -0.341 3.619 3.960 0.001 0.000 0.222 54 G HA3 -0.341 3.619 3.960 0.001 0.000 0.222 54 G C 1.507 176.414 174.900 0.011 0.000 1.135 54 G CA 1.103 46.208 45.100 0.009 0.000 0.759 54 G HN 0.368 nan 8.290 nan 0.000 0.595 55 L N 0.488 121.718 121.223 0.011 0.000 2.083 55 L HA -0.024 4.316 4.340 0.001 0.000 0.209 55 L C 3.130 180.007 176.870 0.012 0.000 1.083 55 L CA 1.909 56.756 54.840 0.011 0.000 0.752 55 L CB -0.564 41.501 42.059 0.011 0.000 0.899 55 L HN 0.348 nan 8.230 nan 0.000 0.433 56 A N -0.594 122.234 122.820 0.013 0.000 1.969 56 A HA -0.149 4.171 4.320 0.001 0.000 0.218 56 A C 2.169 179.760 177.584 0.011 0.000 1.169 56 A CA 1.612 53.656 52.037 0.013 0.000 0.635 56 A CB -0.393 18.616 19.000 0.015 0.000 0.810 56 A HN 0.632 nan 8.150 nan 0.000 0.445 57 S N -2.175 113.532 115.700 0.012 0.000 2.539 57 S HA 0.207 4.677 4.470 0.001 0.000 0.221 57 S C 0.459 175.068 174.600 0.014 0.000 0.987 57 S CA 0.125 58.331 58.200 0.012 0.000 0.929 57 S CB 0.038 63.245 63.200 0.010 0.000 0.832 57 S HN 0.331 nan 8.310 nan 0.000 0.492 58 K N 1.453 121.861 120.400 0.014 0.000 3.071 58 K HA -0.129 4.191 4.320 0.001 0.000 0.262 58 K C -1.018 175.595 176.600 0.023 0.000 0.977 58 K CA 0.911 57.208 56.287 0.017 0.000 0.721 58 K CB -1.480 31.029 32.500 0.016 0.000 1.293 58 K HN 0.596 nan 8.250 nan 0.000 0.475 59 K N -0.359 120.054 120.400 0.023 0.000 2.606 59 K HA 0.085 4.406 4.320 0.001 0.000 0.259 59 K C 0.685 177.298 176.600 0.020 0.000 1.001 59 K CA -0.093 56.213 56.287 0.031 0.000 0.881 59 K CB 1.469 33.987 32.500 0.031 0.000 1.288 59 K HN 0.151 nan 8.250 nan 0.000 0.452 60 T N -2.870 111.703 114.554 0.032 0.000 3.086 60 T HA -0.070 4.280 4.350 0.001 0.000 0.250 60 T C 0.950 175.656 174.700 0.010 0.000 1.074 60 T CA 0.785 62.897 62.100 0.020 0.000 0.988 60 T CB -0.381 68.504 68.868 0.028 0.000 0.988 60 T HN 0.804 nan 8.240 nan 0.000 0.530 61 T N -0.394 114.168 114.554 0.013 0.000 3.996 61 T HA -0.187 4.163 4.350 0.001 0.000 0.348 61 T C -0.081 174.685 174.700 0.109 0.000 0.757 61 T CA 1.119 63.156 62.100 -0.105 0.000 1.898 61 T CB -2.889 65.763 68.868 -0.360 0.000 1.861 61 T HN 0.568 nan 8.240 nan 0.000 0.821 62 T N 1.265 115.960 114.554 0.235 0.000 2.937 62 T HA 0.645 4.995 4.350 0.001 0.000 0.297 62 T C 0.313 175.125 174.700 0.186 0.000 0.991 62 T CA -0.174 62.052 62.100 0.210 0.000 0.990 62 T CB 1.729 70.653 68.868 0.094 0.000 0.991 62 T HN 1.163 nan 8.240 nan 0.000 0.440 63 V N 1.072 121.073 119.914 0.145 0.000 2.975 63 V HA 1.069 5.189 4.120 0.001 0.000 0.318 63 V C 0.276 176.384 176.094 0.024 0.000 1.077 63 V CA -0.722 61.605 62.300 0.045 0.000 1.000 63 V CB 1.615 33.408 31.823 -0.050 0.000 1.066 63 V HN 0.933 nan 8.190 nan 0.000 0.452 64 G N 0.995 109.798 108.800 0.005 0.000 2.461 64 G HA2 0.661 4.621 3.960 0.001 0.000 0.323 64 G HA3 0.661 4.621 3.960 0.001 0.000 0.323 64 G C -0.587 174.302 174.900 -0.019 0.000 1.229 64 G CA -0.160 44.935 45.100 -0.007 0.000 0.941 64 G HN 1.680 nan 8.290 nan 0.000 0.477 65 V N 0.094 119.988 119.914 -0.034 0.000 2.975 65 V HA 0.803 4.924 4.120 0.001 0.000 0.318 65 V C -0.207 175.835 176.094 -0.086 0.000 1.077 65 V CA -1.197 61.072 62.300 -0.051 0.000 1.000 65 V CB 1.794 33.583 31.823 -0.056 0.000 1.066 65 V HN 0.606 nan 8.190 nan 0.000 0.452 66 I N 3.429 123.916 120.570 -0.138 0.000 2.583 66 I HA 0.458 4.629 4.170 0.001 0.000 0.276 66 I C -0.680 175.245 176.117 -0.319 0.000 1.089 66 I CA -0.015 61.145 61.300 -0.233 0.000 1.103 66 I CB 1.407 39.216 38.000 -0.318 0.000 1.209 66 I HN 0.626 nan 8.210 nan 0.000 0.484 67 I N 6.611 127.023 120.570 -0.263 0.000 2.525 67 I HA 0.403 4.573 4.170 0.001 0.000 0.301 67 I C -1.683 174.181 176.117 -0.422 0.000 0.992 67 I CA -2.218 58.892 61.300 -0.318 0.000 1.162 67 I CB 2.690 40.555 38.000 -0.224 0.000 1.332 67 I HN 0.178 nan 8.210 nan 0.000 0.458 68 P HA -0.156 nan 4.420 nan 0.000 0.210 68 P C -0.849 176.160 177.300 -0.484 0.000 1.185 68 P CA 1.477 64.198 63.100 -0.632 0.000 0.924 68 P CB 0.147 31.277 31.700 -0.951 0.000 0.786 69 D N -2.185 117.871 120.400 -0.573 0.000 2.337 69 D HA 0.064 4.704 4.640 0.001 0.000 0.238 69 D C 0.229 176.478 176.300 -0.085 0.000 1.331 69 D CA -0.353 53.510 54.000 -0.228 0.000 0.967 69 D CB -0.476 40.253 40.800 -0.118 0.000 1.382 69 D HN -0.075 nan 8.370 nan 0.000 0.549 70 I N 1.923 122.448 120.570 -0.075 0.000 3.185 70 I HA -0.155 4.015 4.170 0.001 0.000 0.286 70 I C 0.288 176.421 176.117 0.027 0.000 1.323 70 I CA 0.881 62.175 61.300 -0.011 0.000 1.392 70 I CB 0.093 38.070 38.000 -0.038 0.000 1.063 70 I HN 0.203 nan 8.210 nan 0.000 0.525 71 S N 0.312 116.036 115.700 0.041 0.000 2.556 71 S HA 0.099 4.569 4.470 0.001 0.000 0.216 71 S C 0.624 175.274 174.600 0.083 0.000 0.970 71 S CA -0.271 57.958 58.200 0.048 0.000 0.912 71 S CB -0.269 62.951 63.200 0.034 0.000 0.790 71 S HN 0.477 nan 8.310 nan 0.000 0.504 72 N N 2.123 120.907 118.700 0.140 0.000 2.426 72 N HA 0.211 4.951 4.740 0.001 0.000 0.257 72 N C 0.995 176.591 175.510 0.145 0.000 1.002 72 N CA -0.290 52.862 53.050 0.169 0.000 0.942 72 N CB 0.399 39.053 38.487 0.279 0.000 1.112 72 N HN -0.029 nan 8.380 nan 0.000 0.499 73 I N 3.205 123.844 120.570 0.115 0.000 2.285 73 I HA -0.350 3.820 4.170 0.001 0.000 0.253 73 I C 1.692 177.885 176.117 0.126 0.000 1.104 73 I CA 1.432 62.794 61.300 0.103 0.000 1.372 73 I CB -0.658 37.403 38.000 0.101 0.000 1.057 73 I HN 0.568 nan 8.210 nan 0.000 0.431 74 F N 1.077 120.992 119.950 -0.059 0.000 2.016 74 F HA -0.294 4.233 4.527 0.001 0.000 0.290 74 F C 2.672 178.378 175.800 -0.157 0.000 1.166 74 F CA 1.404 59.308 58.000 -0.161 0.000 1.156 74 F CB -0.613 38.187 39.000 -0.334 0.000 0.995 74 F HN -0.137 nan 8.300 nan 0.000 0.477 75 Y N 1.081 121.240 120.300 -0.234 0.000 2.139 75 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 75 Y C 2.603 178.375 175.900 -0.214 0.000 1.179 75 Y CA 1.205 59.105 58.100 -0.334 0.000 1.161 75 Y CB -1.581 36.770 38.460 -0.182 0.000 0.970 75 Y HN 0.268 nan 8.280 nan 0.000 0.511 76 A N 0.271 123.110 122.820 0.033 0.000 1.884 76 A HA -0.276 4.044 4.320 0.001 0.000 0.219 76 A C 2.261 179.808 177.584 -0.061 0.000 1.197 76 A CA 2.193 54.228 52.037 -0.003 0.000 0.637 76 A CB -0.667 18.346 19.000 0.021 0.000 0.827 76 A HN 0.414 nan 8.150 nan 0.000 0.450 77 E N -0.576 119.584 120.200 -0.066 0.000 2.031 77 E HA -0.158 4.193 4.350 0.001 0.000 0.193 77 E C 2.051 178.552 176.600 -0.164 0.000 0.994 77 E CA 0.813 57.161 56.400 -0.087 0.000 0.800 77 E CB -0.558 29.145 29.700 0.005 0.000 0.752 77 E HN 0.442 nan 8.360 nan 0.000 0.447 78 L N 0.969 122.079 121.223 -0.188 0.000 2.064 78 L HA -0.272 4.069 4.340 0.001 0.000 0.216 78 L C 2.208 178.986 176.870 -0.154 0.000 1.077 78 L CA 2.225 56.950 54.840 -0.193 0.000 0.766 78 L CB -1.269 40.610 42.059 -0.300 0.000 0.890 78 L HN 0.035 nan 8.230 nan 0.000 0.435 79 A N -0.565 122.171 122.820 -0.140 0.000 1.840 79 A HA -0.236 4.084 4.320 0.001 0.000 0.214 79 A C 2.274 179.751 177.584 -0.179 0.000 1.198 79 A CA 1.456 53.419 52.037 -0.123 0.000 0.608 79 A CB -0.609 18.338 19.000 -0.088 0.000 0.839 79 A HN 0.391 nan 8.150 nan 0.000 0.443 80 R N 0.334 120.699 120.500 -0.225 0.000 2.178 80 R HA -0.172 4.168 4.340 0.001 0.000 0.257 80 R C 1.959 177.963 176.300 -0.494 0.000 1.163 80 R CA 2.274 58.186 56.100 -0.313 0.000 0.981 80 R CB -1.467 28.631 30.300 -0.336 0.000 0.878 80 R HN 0.450 nan 8.270 nan 0.000 0.454 81 G N 0.671 109.082 108.800 -0.648 0.000 2.484 81 G HA2 -0.192 3.768 3.960 0.001 0.000 0.215 81 G HA3 -0.192 3.768 3.960 0.001 0.000 0.215 81 G C 1.425 176.237 174.900 -0.147 0.000 1.219 81 G CA 0.894 45.659 45.100 -0.559 0.000 0.791 81 G HN 0.241 nan 8.290 nan 0.000 0.550 82 I N 1.145 121.654 120.570 -0.102 0.000 2.103 82 I HA -0.238 3.932 4.170 0.001 0.000 0.241 82 I C 2.654 178.756 176.117 -0.026 0.000 1.036 82 I CA 1.615 62.889 61.300 -0.043 0.000 1.300 82 I CB -1.268 36.701 38.000 -0.052 0.000 1.010 82 I HN 0.245 nan 8.210 nan 0.000 0.406 83 E N 1.104 121.270 120.200 -0.057 0.000 2.063 83 E HA -0.289 4.061 4.350 0.001 0.000 0.221 83 E C 1.780 178.390 176.600 0.016 0.000 1.052 83 E CA 2.444 58.826 56.400 -0.029 0.000 0.891 83 E CB -0.561 29.099 29.700 -0.067 0.000 0.792 83 E HN 0.551 nan 8.360 nan 0.000 0.482 84 D N 0.098 120.502 120.400 0.007 0.000 2.149 84 D HA -0.148 4.492 4.640 0.001 0.000 0.198 84 D C 1.873 178.249 176.300 0.127 0.000 0.990 84 D CA 0.690 54.735 54.000 0.074 0.000 0.839 84 D CB -0.190 40.681 40.800 0.118 0.000 0.948 84 D HN 0.173 nan 8.370 nan 0.000 0.460 85 I N 0.800 121.455 120.570 0.142 0.000 2.439 85 I HA -0.072 4.099 4.170 0.001 0.000 0.251 85 I C 2.364 178.629 176.117 0.247 0.000 1.139 85 I CA 0.439 61.868 61.300 0.216 0.000 1.438 85 I CB -1.400 36.699 38.000 0.166 0.000 1.085 85 I HN -0.082 nan 8.210 nan 0.000 0.427 86 A N 1.089 124.000 122.820 0.152 0.000 1.902 86 A HA -0.184 4.136 4.320 0.001 0.000 0.217 86 A C 2.452 180.176 177.584 0.233 0.000 1.181 86 A CA 2.227 54.367 52.037 0.172 0.000 0.623 86 A CB -0.773 18.288 19.000 0.102 0.000 0.818 86 A HN 0.537 nan 8.150 nan 0.000 0.443 87 S N -1.210 114.583 115.700 0.155 0.000 2.527 87 S HA 0.024 4.494 4.470 0.001 0.000 0.222 87 S C 1.852 176.513 174.600 0.101 0.000 0.985 87 S CA 1.017 59.288 58.200 0.118 0.000 0.921 87 S CB -0.370 62.873 63.200 0.072 0.000 0.772 87 S HN 0.586 nan 8.310 nan 0.000 0.529 88 M N 0.278 119.955 119.600 0.129 0.000 2.193 88 M HA 0.123 4.603 4.480 0.001 0.000 0.265 88 M C 0.475 176.718 176.300 -0.094 0.000 1.071 88 M CA 1.342 56.652 55.300 0.017 0.000 1.140 88 M CB 0.011 32.644 32.600 0.054 0.000 1.369 88 M HN 0.344 nan 8.290 nan 0.000 0.423 89 Y N 1.576 121.959 120.300 0.138 0.000 2.683 89 Y HA 0.307 4.857 4.550 0.001 0.000 0.297 89 Y C -0.310 175.742 175.900 0.253 0.000 1.147 89 Y CA -0.365 57.852 58.100 0.195 0.000 1.274 89 Y CB -0.153 38.443 38.460 0.226 0.000 1.143 89 Y HN 0.137 nan 8.280 nan 0.000 0.527 90 K N 0.907 121.434 120.400 0.212 0.000 5.617 90 K HA -0.247 4.073 4.320 0.001 0.000 0.401 90 K C -1.862 174.723 176.600 -0.024 0.000 0.978 90 K CA 0.795 57.125 56.287 0.071 0.000 1.200 90 K CB -1.330 31.143 32.500 -0.044 0.000 1.863 90 K HN 0.417 nan 8.250 nan 0.000 0.382 91 Y N 0.154 120.494 120.300 0.066 0.000 2.436 91 Y HA 0.187 4.737 4.550 0.001 0.000 0.327 91 Y C 0.104 176.026 175.900 0.036 0.000 1.138 91 Y CA -1.079 57.052 58.100 0.053 0.000 1.042 91 Y CB 1.599 40.096 38.460 0.061 0.000 1.302 91 Y HN 0.308 nan 8.280 nan 0.000 0.439 92 N N 2.506 121.303 118.700 0.162 0.000 2.445 92 N HA 0.514 5.255 4.740 0.001 0.000 0.264 92 N C -1.208 174.362 175.510 0.100 0.000 1.227 92 N CA -0.416 52.692 53.050 0.098 0.000 0.963 92 N CB 0.785 39.305 38.487 0.055 0.000 1.188 92 N HN 0.324 nan 8.380 nan 0.000 0.491 93 I N 1.408 122.012 120.570 0.056 0.000 2.404 93 I HA 0.323 4.493 4.170 0.001 0.000 0.293 93 I C -0.303 175.823 176.117 0.014 0.000 0.992 93 I CA -0.355 60.965 61.300 0.033 0.000 1.149 93 I CB 1.107 39.115 38.000 0.014 0.000 1.315 93 I HN 0.465 nan 8.210 nan 0.000 0.446 94 I N 7.148 127.722 120.570 0.007 0.000 2.361 94 I HA 0.273 4.443 4.170 0.001 0.000 0.282 94 I C -0.093 176.011 176.117 -0.022 0.000 1.075 94 I CA -0.396 60.901 61.300 -0.006 0.000 1.205 94 I CB 1.197 39.195 38.000 -0.004 0.000 1.406 94 I HN 0.338 nan 8.210 nan 0.000 0.481 95 L N 5.533 126.739 121.223 -0.028 0.000 2.379 95 L HA 0.574 4.914 4.340 0.001 0.000 0.269 95 L C -0.049 176.790 176.870 -0.051 0.000 1.084 95 L CA 0.199 55.012 54.840 -0.044 0.000 0.802 95 L CB 1.654 43.686 42.059 -0.045 0.000 1.175 95 L HN 0.532 nan 8.230 nan 0.000 0.448 96 S N 2.298 117.956 115.700 -0.071 0.000 2.537 96 S HA 0.510 4.980 4.470 0.001 0.000 0.271 96 S C -1.379 173.159 174.600 -0.103 0.000 1.148 96 S CA -0.875 57.282 58.200 -0.073 0.000 0.868 96 S CB 1.403 64.565 63.200 -0.064 0.000 1.115 96 S HN 0.744 nan 8.310 nan 0.000 0.461 97 N N 1.291 119.936 118.700 -0.092 0.000 2.473 97 N HA 0.472 5.213 4.740 0.001 0.000 0.291 97 N C 0.604 176.049 175.510 -0.109 0.000 1.083 97 N CA -0.197 52.781 53.050 -0.120 0.000 0.951 97 N CB 1.671 40.100 38.487 -0.098 0.000 1.164 97 N HN 0.602 nan 8.380 nan 0.000 0.480 98 S N -0.611 115.000 115.700 -0.148 0.000 2.554 98 S HA 0.091 4.562 4.470 0.001 0.000 0.227 98 S C -0.092 174.452 174.600 -0.093 0.000 1.050 98 S CA -0.295 57.836 58.200 -0.115 0.000 0.927 98 S CB 0.098 63.200 63.200 -0.163 0.000 0.859 98 S HN 0.533 nan 8.310 nan 0.000 0.494 99 D N 1.391 121.716 120.400 -0.126 0.000 2.811 99 D HA -0.226 4.414 4.640 0.001 0.000 0.231 99 D C 0.374 176.637 176.300 -0.060 0.000 1.157 99 D CA 1.289 55.235 54.000 -0.091 0.000 0.716 99 D CB -1.002 39.767 40.800 -0.051 0.000 1.077 99 D HN 0.489 nan 8.370 nan 0.000 0.428 100 Q N -2.068 117.685 119.800 -0.077 0.000 2.282 100 Q HA -0.278 4.063 4.340 0.001 0.000 0.182 100 Q C 0.009 176.021 176.000 0.020 0.000 0.609 100 Q CA 1.912 57.700 55.803 -0.025 0.000 1.397 100 Q CB -1.257 27.478 28.738 -0.004 0.000 1.458 100 Q HN 0.792 nan 8.270 nan 0.000 0.852 101 N N -0.149 118.563 118.700 0.020 0.000 2.499 101 N HA 0.234 4.975 4.740 0.001 0.000 0.281 101 N C 0.711 176.278 175.510 0.095 0.000 1.098 101 N CA 0.201 53.278 53.050 0.046 0.000 0.979 101 N CB 0.859 39.361 38.487 0.025 0.000 1.121 101 N HN 0.201 nan 8.380 nan 0.000 0.466 102 Q N 0.940 120.825 119.800 0.141 0.000 1.975 102 Q HA -0.215 4.125 4.340 0.001 0.000 0.205 102 Q C 0.816 176.915 176.000 0.165 0.000 0.990 102 Q CA 2.046 58.008 55.803 0.264 0.000 0.845 102 Q CB -0.247 28.668 28.738 0.295 0.000 0.913 102 Q HN 0.881 nan 8.270 nan 0.000 0.420 103 D N 0.315 120.774 120.400 0.099 0.000 2.389 103 D HA -0.205 4.436 4.640 0.001 0.000 0.221 103 D C 1.470 177.802 176.300 0.052 0.000 0.974 103 D CA 1.028 55.061 54.000 0.055 0.000 0.923 103 D CB -0.061 40.754 40.800 0.025 0.000 0.892 103 D HN 0.207 nan 8.370 nan 0.000 0.518 104 K N 0.288 120.725 120.400 0.062 0.000 2.141 104 K HA -0.051 4.269 4.320 0.001 0.000 0.202 104 K C 2.354 179.023 176.600 0.115 0.000 1.045 104 K CA 0.214 56.550 56.287 0.081 0.000 0.971 104 K CB 0.211 32.735 32.500 0.041 0.000 0.795 104 K HN -0.004 nan 8.250 nan 0.000 0.459 105 Q N 0.736 120.584 119.800 0.079 0.000 2.045 105 Q HA -0.174 4.167 4.340 0.001 0.000 0.206 105 Q C 2.092 178.118 176.000 0.042 0.000 0.991 105 Q CA 1.628 57.471 55.803 0.067 0.000 0.851 105 Q CB -0.170 28.671 28.738 0.171 0.000 0.911 105 Q HN 0.333 nan 8.270 nan 0.000 0.418 106 L N -0.078 121.124 121.223 -0.035 0.000 2.275 106 L HA -0.181 4.160 4.340 0.001 0.000 0.215 106 L C 2.380 179.255 176.870 0.008 0.000 1.119 106 L CA 1.116 55.906 54.840 -0.084 0.000 0.790 106 L CB -0.596 41.365 42.059 -0.164 0.000 0.919 106 L HN 0.369 nan 8.230 nan 0.000 0.443 107 H N 0.600 119.647 119.070 -0.038 0.000 2.307 107 H HA -0.106 4.451 4.556 0.001 0.000 0.303 107 H C 2.222 177.536 175.328 -0.022 0.000 1.073 107 H CA 1.470 57.502 56.048 -0.026 0.000 1.338 107 H CB -0.122 29.627 29.762 -0.020 0.000 1.389 107 H HN 0.095 nan 8.280 nan 0.000 0.503 108 L N -0.312 120.838 121.223 -0.120 0.000 2.079 108 L HA -0.167 4.173 4.340 0.001 0.000 0.210 108 L C 2.428 179.216 176.870 -0.136 0.000 1.081 108 L CA 0.932 55.668 54.840 -0.174 0.000 0.752 108 L CB -0.454 41.565 42.059 -0.066 0.000 0.896 108 L HN 0.318 nan 8.230 nan 0.000 0.433 109 L N 0.054 121.236 121.223 -0.068 0.000 1.956 109 L HA -0.284 4.056 4.340 0.001 0.000 0.216 109 L C 2.342 179.169 176.870 -0.072 0.000 1.073 109 L CA 1.942 56.761 54.840 -0.035 0.000 0.762 109 L CB -0.867 41.186 42.059 -0.010 0.000 0.889 109 L HN 0.283 nan 8.230 nan 0.000 0.433 110 N N -0.131 118.512 118.700 -0.095 0.000 2.025 110 N HA -0.256 4.484 4.740 0.001 0.000 0.194 110 N C 1.716 177.151 175.510 -0.126 0.000 1.044 110 N CA 1.658 54.652 53.050 -0.093 0.000 0.851 110 N CB -0.671 37.773 38.487 -0.073 0.000 1.036 110 N HN 0.486 nan 8.380 nan 0.000 0.422 111 N N 1.044 119.605 118.700 -0.230 0.000 2.073 111 N HA -0.195 4.545 4.740 0.001 0.000 0.199 111 N C 1.738 177.179 175.510 -0.114 0.000 1.023 111 N CA 1.944 54.868 53.050 -0.209 0.000 0.880 111 N CB -0.199 38.100 38.487 -0.313 0.000 1.052 111 N HN 0.252 nan 8.380 nan 0.000 0.449 112 M N -0.623 118.917 119.600 -0.101 0.000 2.156 112 M HA -0.048 4.432 4.480 0.001 0.000 0.264 112 M C 2.179 178.457 176.300 -0.037 0.000 1.067 112 M CA 0.915 56.181 55.300 -0.057 0.000 1.131 112 M CB -0.375 32.198 32.600 -0.046 0.000 1.368 112 M HN 0.208 nan 8.290 nan 0.000 0.416 113 L N 0.065 121.265 121.223 -0.039 0.000 2.187 113 L HA -0.148 4.193 4.340 0.001 0.000 0.213 113 L C 2.499 179.356 176.870 -0.023 0.000 1.100 113 L CA 1.078 55.903 54.840 -0.025 0.000 0.765 113 L CB -0.748 41.294 42.059 -0.027 0.000 0.904 113 L HN 0.399 nan 8.230 nan 0.000 0.437 114 G N -0.957 107.823 108.800 -0.033 0.000 2.464 114 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 114 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 114 G C 1.434 176.323 174.900 -0.018 0.000 1.138 114 G CA 0.068 45.153 45.100 -0.025 0.000 0.793 114 G HN 0.130 nan 8.290 nan 0.000 0.539 115 K N 0.811 121.199 120.400 -0.019 0.000 2.589 115 K HA 0.094 4.414 4.320 0.001 0.000 0.204 115 K C 0.740 177.340 176.600 0.000 0.000 1.029 115 K CA -0.151 56.129 56.287 -0.010 0.000 1.177 115 K CB -0.254 32.237 32.500 -0.014 0.000 0.902 115 K HN 0.042 nan 8.250 nan 0.000 0.501 116 Q N -0.781 119.020 119.800 0.001 0.000 2.423 116 Q HA -0.165 4.175 4.340 0.001 0.000 0.332 116 Q C -0.507 175.506 176.000 0.022 0.000 1.355 116 Q CA 1.117 56.926 55.803 0.010 0.000 0.947 116 Q CB -2.692 26.052 28.738 0.011 0.000 1.189 116 Q HN 0.350 nan 8.270 nan 0.000 0.418 117 V N -2.382 117.544 119.914 0.021 0.000 2.686 117 V HA 0.178 4.298 4.120 0.001 0.000 0.295 117 V C 1.311 177.435 176.094 0.049 0.000 1.055 117 V CA -0.288 62.035 62.300 0.039 0.000 1.050 117 V CB 1.163 33.001 31.823 0.026 0.000 0.984 117 V HN 0.047 nan 8.190 nan 0.000 0.482 118 D N 2.599 123.052 120.400 0.087 0.000 2.289 118 D HA 0.221 4.861 4.640 0.001 0.000 0.207 118 D C 0.803 177.140 176.300 0.061 0.000 0.966 118 D CA 1.486 55.546 54.000 0.100 0.000 0.868 118 D CB 0.630 41.547 40.800 0.194 0.000 0.943 118 D HN 0.883 nan 8.370 nan 0.000 0.514 119 G N -0.321 108.497 108.800 0.031 0.000 2.672 119 G HA2 0.670 4.630 3.960 0.001 0.000 0.292 119 G HA3 0.670 4.630 3.960 0.001 0.000 0.292 119 G C -1.388 173.504 174.900 -0.014 0.000 1.375 119 G CA -0.533 44.557 45.100 -0.017 0.000 0.890 119 G HN 0.006 nan 8.290 nan 0.000 0.476 120 I N 0.676 121.237 120.570 -0.016 0.000 2.571 120 I HA 0.361 4.531 4.170 0.001 0.000 0.289 120 I C -0.964 175.167 176.117 0.024 0.000 1.115 120 I CA -0.588 60.717 61.300 0.007 0.000 1.045 120 I CB 2.355 40.368 38.000 0.022 0.000 1.238 120 I HN 0.231 nan 8.210 nan 0.000 0.424 121 I N 6.033 126.622 120.570 0.032 0.000 2.389 121 I HA 0.370 4.540 4.170 0.001 0.000 0.288 121 I C -1.015 175.162 176.117 0.100 0.000 0.999 121 I CA -0.611 60.722 61.300 0.055 0.000 1.129 121 I CB 1.803 39.812 38.000 0.015 0.000 1.288 121 I HN 0.344 nan 8.210 nan 0.000 0.444 122 F N 8.667 128.611 119.950 -0.010 0.000 2.495 122 F HA 0.744 5.271 4.527 0.001 0.000 0.327 122 F C -0.544 175.265 175.800 0.015 0.000 1.103 122 F CA -0.979 57.020 58.000 -0.002 0.000 0.949 122 F CB 1.582 40.586 39.000 0.006 0.000 1.142 122 F HN 0.387 nan 8.300 nan 0.000 0.457 123 M N 5.068 124.499 119.600 -0.281 0.000 2.221 123 M HA 0.589 5.070 4.480 0.001 0.000 0.259 123 M C -1.766 174.388 176.300 -0.244 0.000 1.001 123 M CA -0.499 54.765 55.300 -0.060 0.000 1.009 123 M CB 1.553 34.152 32.600 -0.001 0.000 1.939 123 M HN 0.529 nan 8.290 nan 0.000 0.477 124 S N 1.172 116.880 115.700 0.012 0.000 2.537 124 S HA 0.673 5.143 4.470 0.001 0.000 0.270 124 S C 0.503 175.197 174.600 0.157 0.000 1.142 124 S CA -0.189 58.020 58.200 0.016 0.000 0.870 124 S CB 1.568 64.773 63.200 0.009 0.000 1.112 124 S HN 1.007 nan 8.310 nan 0.000 0.466 125 G N 0.861 109.732 108.800 0.118 0.000 2.535 125 G HA2 -0.000 3.960 3.960 0.001 0.000 0.218 125 G HA3 -0.000 3.960 3.960 0.001 0.000 0.218 125 G C 0.402 175.355 174.900 0.089 0.000 1.122 125 G CA 0.701 45.867 45.100 0.111 0.000 0.769 125 G HN 0.906 nan 8.290 nan 0.000 0.549 126 N N -0.264 118.492 118.700 0.093 0.000 2.640 126 N HA 0.207 4.947 4.740 0.001 0.000 0.262 126 N C -1.224 174.289 175.510 0.006 0.000 1.174 126 N CA -0.523 52.553 53.050 0.044 0.000 0.791 126 N CB 1.450 39.947 38.487 0.016 0.000 1.279 126 N HN -0.187 nan 8.380 nan 0.000 0.535 127 V N 3.374 123.295 119.914 0.013 0.000 2.338 127 V HA 0.194 4.314 4.120 0.001 0.000 0.255 127 V C 0.979 176.979 176.094 -0.156 0.000 1.082 127 V CA -0.424 61.831 62.300 -0.075 0.000 0.951 127 V CB -0.234 31.548 31.823 -0.068 0.000 1.102 127 V HN 0.759 nan 8.190 nan 0.000 0.489 128 T N 1.174 115.532 114.554 -0.326 0.000 2.906 128 T HA 0.038 4.389 4.350 0.001 0.000 0.320 128 T C 1.134 175.777 174.700 -0.096 0.000 1.088 128 T CA -0.119 61.849 62.100 -0.219 0.000 1.120 128 T CB 0.681 69.373 68.868 -0.293 0.000 1.000 128 T HN 0.704 nan 8.240 nan 0.000 0.550 129 E N 0.964 121.134 120.200 -0.050 0.000 2.219 129 E HA -0.183 4.167 4.350 0.001 0.000 0.198 129 E C 2.108 178.706 176.600 -0.003 0.000 0.998 129 E CA 1.647 58.033 56.400 -0.023 0.000 0.818 129 E CB -0.011 29.682 29.700 -0.013 0.000 0.741 129 E HN 0.788 nan 8.360 nan 0.000 0.477 130 E N 0.304 120.516 120.200 0.020 0.000 2.006 130 E HA -0.176 4.174 4.350 0.001 0.000 0.192 130 E C 1.973 178.644 176.600 0.118 0.000 0.993 130 E CA 1.033 57.479 56.400 0.076 0.000 0.808 130 E CB -0.320 29.458 29.700 0.131 0.000 0.764 130 E HN 0.367 nan 8.360 nan 0.000 0.449 131 H N 0.390 119.420 119.070 -0.066 0.000 2.496 131 H HA -0.105 4.451 4.556 0.001 0.000 0.296 131 H C 1.996 177.219 175.328 -0.176 0.000 1.107 131 H CA 0.930 56.905 56.048 -0.122 0.000 1.263 131 H CB -0.416 29.241 29.762 -0.176 0.000 1.369 131 H HN -0.008 nan 8.280 nan 0.000 0.541 132 V N 0.772 120.676 119.914 -0.015 0.000 2.273 132 V HA -0.179 3.941 4.120 0.001 0.000 0.242 132 V C 2.224 178.283 176.094 -0.057 0.000 1.035 132 V CA 1.849 64.107 62.300 -0.070 0.000 1.013 132 V CB -0.482 31.305 31.823 -0.058 0.000 0.652 132 V HN 0.580 nan 8.190 nan 0.000 0.452 133 E N 0.783 120.964 120.200 -0.032 0.000 2.209 133 E HA -0.305 4.045 4.350 0.001 0.000 0.196 133 E C 1.928 178.507 176.600 -0.035 0.000 0.993 133 E CA 1.647 58.029 56.400 -0.029 0.000 0.819 133 E CB -0.212 29.479 29.700 -0.016 0.000 0.745 133 E HN 0.654 nan 8.360 nan 0.000 0.477 134 E N 1.098 121.276 120.200 -0.038 0.000 2.028 134 E HA -0.108 4.242 4.350 0.001 0.000 0.190 134 E C 1.894 178.452 176.600 -0.070 0.000 0.984 134 E CA 0.632 57.001 56.400 -0.052 0.000 0.800 134 E CB -0.171 29.488 29.700 -0.068 0.000 0.758 134 E HN 0.196 nan 8.360 nan 0.000 0.448 135 L N 0.790 121.954 121.223 -0.098 0.000 2.191 135 L HA -0.123 4.218 4.340 0.001 0.000 0.212 135 L C 2.138 178.956 176.870 -0.087 0.000 1.103 135 L CA 1.464 56.235 54.840 -0.114 0.000 0.769 135 L CB -0.516 41.430 42.059 -0.188 0.000 0.908 135 L HN 0.069 nan 8.230 nan 0.000 0.438 136 K N -0.321 120.034 120.400 -0.075 0.000 2.001 136 K HA -0.142 4.179 4.320 0.001 0.000 0.208 136 K C 2.051 178.619 176.600 -0.052 0.000 1.048 136 K CA 1.289 57.537 56.287 -0.064 0.000 0.932 136 K CB -0.064 32.405 32.500 -0.052 0.000 0.715 136 K HN -0.063 nan 8.250 nan 0.000 0.437 137 K N 1.344 121.718 120.400 -0.044 0.000 2.089 137 K HA -0.118 4.202 4.320 0.001 0.000 0.210 137 K C 0.833 177.412 176.600 -0.035 0.000 1.048 137 K CA 1.024 57.290 56.287 -0.034 0.000 0.926 137 K CB -1.143 31.339 32.500 -0.029 0.000 0.714 137 K HN 0.337 nan 8.250 nan 0.000 0.448 138 S N 1.669 117.345 115.700 -0.040 0.000 2.806 138 S HA -0.097 4.373 4.470 0.001 0.000 0.334 138 S C -1.788 172.793 174.600 -0.032 0.000 1.226 138 S CA -0.700 57.478 58.200 -0.036 0.000 1.017 138 S CB 0.534 63.709 63.200 -0.042 0.000 0.712 138 S HN -0.029 nan 8.310 nan 0.000 0.491 139 P HA 0.111 nan 4.420 nan 0.000 0.236 139 P C -0.219 177.071 177.300 -0.016 0.000 1.177 139 P CA 0.420 63.510 63.100 -0.017 0.000 0.773 139 P CB 0.032 31.727 31.700 -0.009 0.000 0.878 140 V N -6.264 113.637 119.914 -0.021 0.000 3.126 140 V HA 0.669 4.789 4.120 0.001 0.000 0.314 140 V C -2.901 173.163 176.094 -0.049 0.000 1.138 140 V CA -3.356 58.932 62.300 -0.021 0.000 1.034 140 V CB 0.975 32.796 31.823 -0.003 0.000 1.075 140 V HN -0.350 nan 8.190 nan 0.000 0.442 141 P HA 0.343 nan 4.420 nan 0.000 0.265 141 P C -0.925 176.316 177.300 -0.098 0.000 1.193 141 P CA 0.188 63.214 63.100 -0.123 0.000 0.765 141 P CB 0.654 32.300 31.700 -0.090 0.000 0.823 142 V N 3.804 123.637 119.914 -0.134 0.000 2.709 142 V HA 0.526 4.646 4.120 0.001 0.000 0.308 142 V C -0.315 175.734 176.094 -0.075 0.000 1.062 142 V CA -0.740 61.518 62.300 -0.070 0.000 0.901 142 V CB 2.362 34.149 31.823 -0.060 0.000 1.003 142 V HN 0.427 nan 8.190 nan 0.000 0.425 143 V N 5.798 125.709 119.914 -0.004 0.000 2.524 143 V HA 0.632 4.752 4.120 0.001 0.000 0.297 143 V C -0.550 175.592 176.094 0.079 0.000 1.035 143 V CA -0.442 61.875 62.300 0.027 0.000 0.867 143 V CB 1.463 33.322 31.823 0.060 0.000 1.004 143 V HN 0.734 nan 8.190 nan 0.000 0.426 144 L N 4.981 126.259 121.223 0.092 0.000 2.476 144 L HA 0.768 5.109 4.340 0.001 0.000 0.264 144 L C 0.677 177.631 176.870 0.139 0.000 1.224 144 L CA 0.285 55.222 54.840 0.162 0.000 0.821 144 L CB 0.609 42.756 42.059 0.146 0.000 1.101 144 L HN 0.902 nan 8.230 nan 0.000 0.488 145 A N 1.637 124.549 122.820 0.154 0.000 2.411 145 A HA 0.644 4.964 4.320 0.001 0.000 0.285 145 A C 0.394 178.064 177.584 0.144 0.000 1.129 145 A CA -0.010 52.099 52.037 0.120 0.000 0.736 145 A CB 1.244 20.291 19.000 0.077 0.000 1.186 145 A HN 1.291 nan 8.150 nan 0.000 0.445 146 A N 1.454 124.375 122.820 0.169 0.000 2.832 146 A HA 0.049 4.370 4.320 0.001 0.000 0.280 146 A C 0.549 178.284 177.584 0.252 0.000 1.464 146 A CA 1.349 53.526 52.037 0.234 0.000 0.804 146 A CB -2.297 16.826 19.000 0.204 0.000 1.020 146 A HN 2.525 nan 8.150 nan 0.000 0.563 147 S N -1.288 114.539 115.700 0.211 0.000 2.546 147 S HA 0.862 5.332 4.470 0.001 0.000 0.274 147 S C -0.428 174.257 174.600 0.140 0.000 1.121 147 S CA -0.339 57.967 58.200 0.177 0.000 0.887 147 S CB 2.018 65.347 63.200 0.217 0.000 1.094 147 S HN 1.431 nan 8.310 nan 0.000 0.474 148 I N -0.205 120.415 120.570 0.083 0.000 2.797 148 I HA 0.914 5.084 4.170 0.001 0.000 0.307 148 I C -0.877 175.258 176.117 0.030 0.000 1.033 148 I CA -1.072 60.262 61.300 0.056 0.000 1.071 148 I CB 1.917 39.929 38.000 0.020 0.000 1.255 148 I HN 0.882 nan 8.210 nan 0.000 0.445 149 E N 1.629 121.840 120.200 0.019 0.000 2.313 149 E HA 0.272 4.622 4.350 0.001 0.000 0.280 149 E C 0.094 176.695 176.600 0.002 0.000 0.898 149 E CA -0.503 55.896 56.400 -0.002 0.000 0.803 149 E CB 1.625 31.310 29.700 -0.025 0.000 1.286 149 E HN 0.686 nan 8.360 nan 0.000 0.401 150 S N 2.951 118.651 115.700 -0.000 0.000 2.414 150 S HA -0.400 4.070 4.470 0.001 0.000 0.238 150 S C 2.038 176.640 174.600 0.004 0.000 1.055 150 S CA 2.388 60.590 58.200 0.003 0.000 1.174 150 S CB -1.804 61.398 63.200 0.003 0.000 1.087 150 S HN 1.076 nan 8.310 nan 0.000 0.428 151 T N -0.040 114.513 114.554 -0.001 0.000 2.946 151 T HA -0.198 4.153 4.350 0.001 0.000 0.270 151 T C 0.776 175.477 174.700 0.001 0.000 1.129 151 T CA 1.773 63.872 62.100 -0.001 0.000 1.103 151 T CB -1.336 67.528 68.868 -0.007 0.000 0.839 151 T HN 0.614 nan 8.240 nan 0.000 0.544 152 N N 0.380 119.083 118.700 0.004 0.000 2.713 152 N HA -0.194 4.546 4.740 0.001 0.000 0.251 152 N C 0.726 176.238 175.510 0.003 0.000 1.117 152 N CA 1.293 54.349 53.050 0.011 0.000 0.770 152 N CB -1.277 37.221 38.487 0.019 0.000 1.137 152 N HN 0.694 nan 8.380 nan 0.000 0.566 153 Q N -0.716 119.078 119.800 -0.010 0.000 2.389 153 Q HA 0.110 4.450 4.340 0.001 0.000 0.204 153 Q C 0.099 176.078 176.000 -0.034 0.000 0.944 153 Q CA 0.529 56.321 55.803 -0.019 0.000 0.908 153 Q CB 0.614 29.337 28.738 -0.024 0.000 1.002 153 Q HN 0.426 nan 8.270 nan 0.000 0.493 154 I N 2.304 122.853 120.570 -0.035 0.000 2.336 154 I HA 0.282 4.452 4.170 0.001 0.000 0.292 154 I C -2.336 173.770 176.117 -0.019 0.000 0.991 154 I CA -2.897 58.373 61.300 -0.050 0.000 1.227 154 I CB 0.935 38.894 38.000 -0.067 0.000 1.366 154 I HN -0.243 nan 8.210 nan 0.000 0.466 155 P HA 0.053 nan 4.420 nan 0.000 0.264 155 P C -0.789 176.542 177.300 0.052 0.000 1.193 155 P CA 0.242 63.359 63.100 0.028 0.000 0.763 155 P CB 0.442 32.147 31.700 0.008 0.000 0.810 156 S N 1.380 117.125 115.700 0.076 0.000 2.609 156 S HA 0.231 4.701 4.470 0.001 0.000 0.250 156 S C -0.625 174.035 174.600 0.100 0.000 1.112 156 S CA -0.878 57.377 58.200 0.090 0.000 1.102 156 S CB 0.398 63.653 63.200 0.091 0.000 1.124 156 S HN 0.287 nan 8.310 nan 0.000 0.460 157 V N 3.835 123.808 119.914 0.098 0.000 2.415 157 V HA 0.575 4.695 4.120 0.001 0.000 0.267 157 V C 0.306 176.468 176.094 0.114 0.000 1.042 157 V CA 1.280 63.636 62.300 0.093 0.000 1.000 157 V CB 0.305 32.175 31.823 0.079 0.000 1.015 157 V HN 1.128 nan 8.190 nan 0.000 0.478 158 T N 6.088 120.715 114.554 0.122 0.000 2.572 158 T HA 0.627 4.978 4.350 0.001 0.000 0.244 158 T C -0.589 174.171 174.700 0.100 0.000 0.860 158 T CA -0.235 61.960 62.100 0.159 0.000 1.125 158 T CB 1.275 70.280 68.868 0.228 0.000 1.491 158 T HN 0.653 nan 8.240 nan 0.000 0.532 159 I N 0.016 120.607 120.570 0.035 0.000 3.279 159 I HA 0.415 4.585 4.170 0.001 0.000 0.315 159 I C -1.604 174.350 176.117 -0.272 0.000 1.225 159 I CA -0.947 60.289 61.300 -0.107 0.000 0.947 159 I CB 2.350 40.240 38.000 -0.183 0.000 1.293 159 I HN 0.624 nan 8.210 nan 0.000 0.468 160 D N 1.753 121.980 120.400 -0.288 0.000 2.198 160 D HA 0.224 4.864 4.640 0.001 0.000 0.245 160 D C -0.587 175.450 176.300 -0.437 0.000 1.079 160 D CA 0.106 53.960 54.000 -0.243 0.000 0.854 160 D CB 1.300 42.052 40.800 -0.080 0.000 1.148 160 D HN 0.360 nan 8.370 nan 0.000 0.456 161 Y N 1.641 121.962 120.300 0.034 0.000 2.500 161 Y HA 0.079 4.629 4.550 0.001 0.000 0.284 161 Y C 2.234 178.191 175.900 0.096 0.000 1.118 161 Y CA -0.068 58.098 58.100 0.109 0.000 1.241 161 Y CB -0.071 38.446 38.460 0.095 0.000 1.171 161 Y HN 0.472 nan 8.280 nan 0.000 0.540 162 E N 0.181 120.512 120.200 0.219 0.000 2.265 162 E HA -0.204 4.147 4.350 0.001 0.000 0.196 162 E C 1.670 178.344 176.600 0.123 0.000 0.996 162 E CA 1.079 57.569 56.400 0.149 0.000 0.832 162 E CB 0.214 29.966 29.700 0.086 0.000 0.756 162 E HN 0.360 nan 8.360 nan 0.000 0.491 163 Q N -0.411 119.430 119.800 0.067 0.000 2.274 163 Q HA 0.131 4.471 4.340 0.001 0.000 0.198 163 Q C 2.162 178.210 176.000 0.080 0.000 0.955 163 Q CA 1.053 56.916 55.803 0.099 0.000 0.859 163 Q CB -0.346 28.448 28.738 0.093 0.000 0.956 163 Q HN 0.313 nan 8.270 nan 0.000 0.516 164 A N 1.373 124.019 122.820 -0.290 0.000 1.917 164 A HA -0.195 4.125 4.320 0.001 0.000 0.219 164 A C 2.218 179.771 177.584 -0.052 0.000 1.182 164 A CA 2.371 54.180 52.037 -0.381 0.000 0.633 164 A CB -0.678 17.970 19.000 -0.587 0.000 0.819 164 A HN 0.359 nan 8.150 nan 0.000 0.448 165 A N -1.484 121.409 122.820 0.121 0.000 1.897 165 A HA 0.090 4.410 4.320 0.001 0.000 0.215 165 A C 2.053 179.522 177.584 -0.191 0.000 1.181 165 A CA 1.362 53.395 52.037 -0.006 0.000 0.620 165 A CB -0.686 18.473 19.000 0.264 0.000 0.821 165 A HN 0.754 nan 8.150 nan 0.000 0.443 166 F N 1.589 121.471 119.950 -0.113 0.000 2.095 166 F HA -0.227 4.300 4.527 0.001 0.000 0.298 166 F C 1.596 177.324 175.800 -0.120 0.000 1.104 166 F CA 2.255 60.194 58.000 -0.102 0.000 1.232 166 F CB -0.191 38.788 39.000 -0.035 0.000 0.987 166 F HN 0.233 nan 8.300 nan 0.000 0.475 167 D N 0.741 121.130 120.400 -0.017 0.000 2.178 167 D HA -0.141 4.499 4.640 0.001 0.000 0.201 167 D C 2.365 178.545 176.300 -0.200 0.000 0.980 167 D CA 1.359 55.312 54.000 -0.079 0.000 0.842 167 D CB -0.672 40.209 40.800 0.136 0.000 0.948 167 D HN 0.433 nan 8.370 nan 0.000 0.472 168 A N 0.428 123.065 122.820 -0.305 0.000 1.898 168 A HA -0.109 4.211 4.320 0.001 0.000 0.216 168 A C 2.465 179.822 177.584 -0.378 0.000 1.181 168 A CA 1.122 52.922 52.037 -0.395 0.000 0.620 168 A CB -0.621 17.914 19.000 -0.775 0.000 0.819 168 A HN 0.151 nan 8.150 nan 0.000 0.442 169 V N -0.175 119.452 119.914 -0.479 0.000 2.379 169 V HA -0.224 3.896 4.120 0.001 0.000 0.245 169 V C 2.705 178.633 176.094 -0.277 0.000 1.044 169 V CA 1.817 63.913 62.300 -0.340 0.000 1.036 169 V CB -0.795 30.822 31.823 -0.344 0.000 0.664 169 V HN 0.497 nan 8.190 nan 0.000 0.453 170 Q N 0.234 119.790 119.800 -0.408 0.000 2.014 170 Q HA -0.253 4.087 4.340 0.001 0.000 0.207 170 Q C 2.621 178.534 176.000 -0.145 0.000 0.993 170 Q CA 2.265 57.873 55.803 -0.326 0.000 0.850 170 Q CB -1.066 27.421 28.738 -0.418 0.000 0.916 170 Q HN 0.646 nan 8.270 nan 0.000 0.417 171 S N 0.107 115.753 115.700 -0.091 0.000 2.429 171 S HA -0.236 4.234 4.470 0.001 0.000 0.251 171 S C 1.950 176.571 174.600 0.034 0.000 1.104 171 S CA 1.721 59.936 58.200 0.025 0.000 1.130 171 S CB -0.280 63.022 63.200 0.170 0.000 1.000 171 S HN 0.346 nan 8.310 nan 0.000 0.449 172 L N 0.424 121.666 121.223 0.031 0.000 2.013 172 L HA 0.055 4.395 4.340 0.001 0.000 0.204 172 L C 2.554 179.546 176.870 0.203 0.000 1.081 172 L CA 1.511 56.441 54.840 0.149 0.000 0.751 172 L CB -0.638 41.444 42.059 0.039 0.000 0.901 172 L HN 0.337 nan 8.230 nan 0.000 0.440 173 I N 0.196 120.808 120.570 0.070 0.000 2.248 173 I HA -0.327 3.844 4.170 0.001 0.000 0.248 173 I C 1.695 177.806 176.117 -0.010 0.000 1.107 173 I CA 1.229 62.552 61.300 0.037 0.000 1.373 173 I CB -0.528 37.449 38.000 -0.038 0.000 1.055 173 I HN 0.333 nan 8.210 nan 0.000 0.418 174 D N 0.311 120.691 120.400 -0.034 0.000 2.348 174 D HA -0.044 4.596 4.640 0.001 0.000 0.216 174 D C 1.735 178.002 176.300 -0.056 0.000 0.970 174 D CA 0.766 54.736 54.000 -0.051 0.000 0.889 174 D CB 0.152 40.915 40.800 -0.062 0.000 0.912 174 D HN 0.196 nan 8.370 nan 0.000 0.524 175 S N -0.977 114.698 115.700 -0.042 0.000 2.568 175 S HA 0.370 4.841 4.470 0.001 0.000 0.232 175 S C 0.953 175.422 174.600 -0.219 0.000 0.975 175 S CA 0.198 58.346 58.200 -0.086 0.000 0.949 175 S CB 1.233 64.419 63.200 -0.024 0.000 0.829 175 S HN 0.332 nan 8.310 nan 0.000 0.479 176 G N 2.567 111.225 108.800 -0.238 0.000 2.580 176 G HA2 -0.119 3.841 3.960 0.001 0.000 0.204 176 G HA3 -0.119 3.841 3.960 0.001 0.000 0.204 176 G C -0.743 173.837 174.900 -0.534 0.000 1.107 176 G CA -0.778 44.127 45.100 -0.324 0.000 0.881 176 G HN 0.488 nan 8.290 nan 0.000 0.497 177 H N 0.057 119.127 119.070 -0.001 0.000 2.906 177 H HA 0.318 4.874 4.556 0.001 0.000 0.324 177 H C 0.798 176.140 175.328 0.024 0.000 0.973 177 H CA -0.596 55.464 56.048 0.019 0.000 1.321 177 H CB 1.586 31.364 29.762 0.026 0.000 1.535 177 H HN 0.349 nan 8.280 nan 0.000 0.518 178 K N 1.290 121.769 120.400 0.132 0.000 2.356 178 K HA 0.107 4.428 4.320 0.001 0.000 0.195 178 K C -0.047 176.634 176.600 0.134 0.000 1.037 178 K CA 0.351 56.694 56.287 0.092 0.000 1.014 178 K CB 0.598 33.132 32.500 0.057 0.000 0.815 178 K HN 0.331 nan 8.250 nan 0.000 0.507 179 N N 1.540 120.363 118.700 0.204 0.000 2.540 179 N HA 0.282 5.023 4.740 0.001 0.000 0.275 179 N C -1.060 174.625 175.510 0.291 0.000 1.053 179 N CA -0.362 52.869 53.050 0.302 0.000 0.876 179 N CB 1.803 40.467 38.487 0.295 0.000 1.284 179 N HN 0.096 nan 8.380 nan 0.000 0.518 180 I N -1.354 119.431 120.570 0.357 0.000 2.586 180 I HA 0.773 4.943 4.170 0.001 0.000 0.288 180 I C -0.384 175.918 176.117 0.308 0.000 1.147 180 I CA -0.929 60.486 61.300 0.190 0.000 1.047 180 I CB 1.756 39.827 38.000 0.119 0.000 1.244 180 I HN 0.249 nan 8.210 nan 0.000 0.429 181 A N 6.377 129.182 122.820 -0.025 0.000 2.388 181 A HA 0.788 5.108 4.320 0.001 0.000 0.280 181 A C -0.993 176.691 177.584 0.167 0.000 1.377 181 A CA -0.524 51.513 52.037 -0.000 0.000 0.863 181 A CB 0.892 19.649 19.000 -0.405 0.000 1.416 181 A HN 0.874 nan 8.150 nan 0.000 0.517 182 F N -0.197 119.596 119.950 -0.262 0.000 2.653 182 F HA 0.497 5.025 4.527 0.001 0.000 0.327 182 F C -1.422 174.172 175.800 -0.342 0.000 1.195 182 F CA -0.889 56.835 58.000 -0.461 0.000 0.993 182 F CB 1.489 39.766 39.000 -1.204 0.000 1.259 182 F HN 0.314 nan 8.300 nan 0.000 0.478 183 V N 5.464 125.314 119.914 -0.106 0.000 2.364 183 V HA 0.343 4.463 4.120 0.001 0.000 0.272 183 V C -0.013 175.757 176.094 -0.541 0.000 1.036 183 V CA -0.102 61.995 62.300 -0.339 0.000 0.880 183 V CB 1.250 32.949 31.823 -0.206 0.000 0.991 183 V HN 0.751 nan 8.190 nan 0.000 0.460 184 S N 3.676 118.920 115.700 -0.760 0.000 2.704 184 S HA 0.844 5.314 4.470 0.001 0.000 0.305 184 S C 0.442 174.712 174.600 -0.551 0.000 1.107 184 S CA 0.119 57.882 58.200 -0.729 0.000 0.993 184 S CB 1.782 64.403 63.200 -0.967 0.000 1.110 184 S HN 0.879 nan 8.310 nan 0.000 0.534 185 G N 0.248 108.709 108.800 -0.565 0.000 2.531 185 G HA2 0.367 4.328 3.960 0.001 0.000 0.253 185 G HA3 0.367 4.328 3.960 0.001 0.000 0.253 185 G C -0.610 173.940 174.900 -0.582 0.000 1.439 185 G CA -0.472 44.057 45.100 -0.952 0.000 1.056 185 G HN 0.753 nan 8.290 nan 0.000 0.555 186 T N 1.712 115.965 114.554 -0.503 0.000 2.708 186 T HA 0.008 4.358 4.350 0.001 0.000 0.271 186 T C 1.884 176.510 174.700 -0.124 0.000 0.985 186 T CA 0.048 62.033 62.100 -0.191 0.000 1.229 186 T CB 0.035 68.894 68.868 -0.016 0.000 0.934 186 T HN 0.357 nan 8.240 nan 0.000 0.522 187 L N 2.133 123.265 121.223 -0.152 0.000 2.211 187 L HA -0.218 4.123 4.340 0.001 0.000 0.216 187 L C 2.882 179.700 176.870 -0.088 0.000 1.092 187 L CA 1.496 56.268 54.840 -0.114 0.000 0.767 187 L CB -0.708 41.275 42.059 -0.127 0.000 0.894 187 L HN 0.662 nan 8.230 nan 0.000 0.437 188 E N 1.806 121.947 120.200 -0.099 0.000 2.150 188 E HA -0.169 4.181 4.350 0.001 0.000 0.193 188 E C 0.379 176.952 176.600 -0.045 0.000 0.985 188 E CA 0.634 56.949 56.400 -0.142 0.000 0.814 188 E CB -0.220 29.422 29.700 -0.098 0.000 0.752 188 E HN 0.578 nan 8.360 nan 0.000 0.466 189 E N 3.671 123.909 120.200 0.064 0.000 2.328 189 E HA 0.016 4.366 4.350 0.001 0.000 0.265 189 E C -1.626 175.109 176.600 0.226 0.000 1.057 189 E CA -1.253 55.219 56.400 0.121 0.000 0.916 189 E CB 0.874 30.648 29.700 0.122 0.000 0.993 189 E HN 0.175 nan 8.360 nan 0.000 0.446 190 P HA -0.280 nan 4.420 nan 0.000 0.218 190 P C 1.260 178.462 177.300 -0.164 0.000 1.154 190 P CA 1.494 64.636 63.100 0.070 0.000 0.872 190 P CB 0.130 31.858 31.700 0.046 0.000 0.790 191 I N -0.760 119.716 120.570 -0.157 0.000 2.185 191 I HA -0.279 3.891 4.170 0.001 0.000 0.246 191 I C 2.553 178.539 176.117 -0.219 0.000 1.088 191 I CA 1.539 62.627 61.300 -0.353 0.000 1.347 191 I CB -0.670 37.079 38.000 -0.417 0.000 1.041 191 I HN 0.032 nan 8.210 nan 0.000 0.415 192 N N 0.130 118.795 118.700 -0.058 0.000 2.124 192 N HA -0.169 4.571 4.740 0.001 0.000 0.189 192 N C 1.912 177.462 175.510 0.067 0.000 1.050 192 N CA 1.635 54.696 53.050 0.017 0.000 0.848 192 N CB -0.551 37.941 38.487 0.007 0.000 1.027 192 N HN 0.479 nan 8.380 nan 0.000 0.435 193 H N 0.107 119.176 119.070 -0.002 0.000 2.387 193 H HA 0.053 4.610 4.556 0.001 0.000 0.299 193 H C 1.494 176.852 175.328 0.050 0.000 1.099 193 H CA 1.686 57.750 56.048 0.026 0.000 1.315 193 H CB -0.507 29.255 29.762 -0.000 0.000 1.380 193 H HN 0.178 nan 8.280 nan 0.000 0.513 194 A N 0.396 122.744 122.820 -0.787 0.000 2.021 194 A HA 0.037 4.357 4.320 0.001 0.000 0.216 194 A C 2.059 179.541 177.584 -0.170 0.000 1.163 194 A CA 1.185 52.915 52.037 -0.512 0.000 0.676 194 A CB 0.042 18.700 19.000 -0.570 0.000 0.818 194 A HN 0.321 nan 8.150 nan 0.000 0.453 195 K N -0.802 119.538 120.400 -0.100 0.000 2.401 195 K HA 0.281 4.601 4.320 0.001 0.000 0.230 195 K C 1.659 178.349 176.600 0.150 0.000 1.183 195 K CA 0.720 57.031 56.287 0.039 0.000 0.798 195 K CB -0.257 32.270 32.500 0.045 0.000 1.455 195 K HN 0.161 nan 8.250 nan 0.000 0.430 196 K N 0.859 121.362 120.400 0.172 0.000 2.077 196 K HA -0.195 4.125 4.320 0.001 0.000 0.213 196 K C 1.844 178.643 176.600 0.331 0.000 1.051 196 K CA 2.211 58.669 56.287 0.285 0.000 0.929 196 K CB -0.507 32.157 32.500 0.274 0.000 0.715 196 K HN 0.127 nan 8.250 nan 0.000 0.451 197 V N -0.674 119.481 119.914 0.401 0.000 2.453 197 V HA -0.158 3.962 4.120 0.001 0.000 0.247 197 V C 1.946 178.239 176.094 0.333 0.000 1.048 197 V CA 1.282 63.874 62.300 0.488 0.000 1.049 197 V CB -0.575 31.505 31.823 0.429 0.000 0.672 197 V HN 0.177 nan 8.190 nan 0.000 0.457 198 K N 1.433 121.963 120.400 0.216 0.000 2.074 198 K HA -0.106 4.215 4.320 0.001 0.000 0.209 198 K C 2.303 179.009 176.600 0.176 0.000 1.048 198 K CA 1.814 58.196 56.287 0.158 0.000 0.926 198 K CB -0.785 31.774 32.500 0.099 0.000 0.713 198 K HN 0.610 nan 8.250 nan 0.000 0.444 199 G N 0.732 109.653 108.800 0.202 0.000 2.434 199 G HA2 -0.305 3.656 3.960 0.001 0.000 0.214 199 G HA3 -0.305 3.656 3.960 0.001 0.000 0.214 199 G C 1.404 176.425 174.900 0.203 0.000 1.202 199 G CA 0.914 46.150 45.100 0.226 0.000 0.788 199 G HN 0.361 nan 8.290 nan 0.000 0.539 200 Y N 1.636 121.938 120.300 0.004 0.000 2.002 200 Y HA -0.297 4.253 4.550 0.001 0.000 0.268 200 Y C 2.902 178.823 175.900 0.034 0.000 1.177 200 Y CA 2.762 60.812 58.100 -0.084 0.000 1.111 200 Y CB -0.164 38.177 38.460 -0.197 0.000 0.952 200 Y HN 0.121 nan 8.280 nan 0.000 0.491 201 K N -0.097 120.317 120.400 0.024 0.000 2.057 201 K HA -0.209 4.111 4.320 0.001 0.000 0.207 201 K C 2.350 178.933 176.600 -0.028 0.000 1.049 201 K CA 1.391 57.629 56.287 -0.082 0.000 0.931 201 K CB -0.314 32.262 32.500 0.126 0.000 0.714 201 K HN 0.335 nan 8.250 nan 0.000 0.440 202 R N 0.665 121.216 120.500 0.085 0.000 2.143 202 R HA -0.223 4.117 4.340 0.001 0.000 0.239 202 R C 2.297 178.711 176.300 0.190 0.000 1.126 202 R CA 1.948 58.132 56.100 0.141 0.000 0.927 202 R CB -0.472 29.942 30.300 0.190 0.000 0.860 202 R HN 0.245 nan 8.270 nan 0.000 0.433 203 A N 0.551 123.522 122.820 0.252 0.000 2.024 203 A HA -0.158 4.162 4.320 0.001 0.000 0.220 203 A C 1.949 179.488 177.584 -0.075 0.000 1.164 203 A CA 1.034 53.087 52.037 0.027 0.000 0.643 203 A CB -0.344 18.347 19.000 -0.515 0.000 0.806 203 A HN 0.213 nan 8.150 nan 0.000 0.451 204 L N -0.048 121.100 121.223 -0.126 0.000 1.973 204 L HA -0.109 4.232 4.340 0.001 0.000 0.208 204 L C 3.104 179.939 176.870 -0.058 0.000 1.073 204 L CA 2.698 57.449 54.840 -0.148 0.000 0.746 204 L CB -1.611 40.296 42.059 -0.253 0.000 0.891 204 L HN 0.626 nan 8.230 nan 0.000 0.433 205 T N -2.789 111.750 114.554 -0.026 0.000 2.720 205 T HA -0.215 4.136 4.350 0.001 0.000 0.268 205 T C 1.640 176.352 174.700 0.020 0.000 1.037 205 T CA 1.512 63.613 62.100 0.001 0.000 1.144 205 T CB -0.456 68.421 68.868 0.015 0.000 0.864 205 T HN 0.409 nan 8.240 nan 0.000 0.444 206 E N 0.920 121.152 120.200 0.054 0.000 2.209 206 E HA -0.048 4.303 4.350 0.001 0.000 0.196 206 E C 1.688 178.316 176.600 0.046 0.000 0.993 206 E CA 1.191 57.635 56.400 0.073 0.000 0.819 206 E CB -0.143 29.655 29.700 0.163 0.000 0.745 206 E HN 0.478 nan 8.360 nan 0.000 0.477 207 S N -0.363 115.349 115.700 0.020 0.000 2.583 207 S HA 0.214 4.684 4.470 0.001 0.000 0.239 207 S C 0.451 175.047 174.600 -0.007 0.000 0.966 207 S CA 0.312 58.512 58.200 -0.001 0.000 0.973 207 S CB 0.900 64.085 63.200 -0.026 0.000 0.794 207 S HN 0.431 nan 8.310 nan 0.000 0.463 208 G N 2.186 110.985 108.800 -0.002 0.000 2.334 208 G HA2 -0.236 3.724 3.960 0.001 0.000 0.279 208 G HA3 -0.236 3.724 3.960 0.001 0.000 0.279 208 G C -0.350 174.542 174.900 -0.013 0.000 0.918 208 G CA 0.337 45.434 45.100 -0.006 0.000 1.314 208 G HN 0.488 nan 8.290 nan 0.000 0.463 209 L N 1.400 122.610 121.223 -0.022 0.000 2.333 209 L HA 0.615 4.956 4.340 0.001 0.000 0.263 209 L C -1.386 175.463 176.870 -0.035 0.000 1.014 209 L CA -2.487 52.337 54.840 -0.028 0.000 0.820 209 L CB 2.173 44.211 42.059 -0.034 0.000 1.352 209 L HN 0.144 nan 8.230 nan 0.000 0.421 210 P HA 0.034 nan 4.420 nan 0.000 0.271 210 P C -0.831 176.441 177.300 -0.045 0.000 1.238 210 P CA -0.110 62.958 63.100 -0.054 0.000 0.794 210 P CB 0.981 32.626 31.700 -0.092 0.000 0.959 211 V N 1.022 120.919 119.914 -0.030 0.000 2.666 211 V HA 0.151 4.271 4.120 0.001 0.000 0.261 211 V C 0.417 176.531 176.094 0.034 0.000 0.892 211 V CA -0.626 61.689 62.300 0.024 0.000 0.937 211 V CB 0.182 32.028 31.823 0.037 0.000 1.063 211 V HN 0.613 nan 8.190 nan 0.000 0.494 212 R N 0.238 120.734 120.500 -0.007 0.000 2.265 212 R HA 0.412 4.752 4.340 0.001 0.000 0.319 212 R C -0.193 176.161 176.300 0.091 0.000 1.006 212 R CA -0.463 55.634 56.100 -0.005 0.000 0.880 212 R CB 1.419 31.651 30.300 -0.113 0.000 1.077 212 R HN 0.309 nan 8.270 nan 0.000 0.454 213 D N 1.804 122.255 120.400 0.084 0.000 2.403 213 D HA -0.093 4.547 4.640 0.001 0.000 0.227 213 D C 0.512 176.871 176.300 0.098 0.000 0.995 213 D CA 1.278 55.335 54.000 0.095 0.000 0.928 213 D CB 0.336 41.171 40.800 0.058 0.000 0.887 213 D HN 0.665 nan 8.370 nan 0.000 0.529 214 S N -0.856 114.918 115.700 0.123 0.000 2.582 214 S HA 0.030 4.500 4.470 0.001 0.000 0.234 214 S C 0.761 175.562 174.600 0.334 0.000 0.961 214 S CA -0.488 57.805 58.200 0.154 0.000 0.953 214 S CB 0.021 63.291 63.200 0.117 0.000 0.800 214 S HN 0.119 nan 8.310 nan 0.000 0.471 215 Y N 1.204 121.541 120.300 0.063 0.000 2.641 215 Y HA 0.540 5.090 4.550 0.001 0.000 0.248 215 Y C -0.102 175.831 175.900 0.055 0.000 1.170 215 Y CA -1.642 56.514 58.100 0.093 0.000 1.201 215 Y CB 0.548 39.116 38.460 0.180 0.000 1.232 215 Y HN 0.279 nan 8.280 nan 0.000 0.537 216 I N 1.703 122.335 120.570 0.103 0.000 2.495 216 I HA 0.295 4.466 4.170 0.001 0.000 0.277 216 I C -0.822 175.198 176.117 -0.163 0.000 1.045 216 I CA -0.970 60.269 61.300 -0.102 0.000 1.135 216 I CB 1.338 39.295 38.000 -0.071 0.000 1.241 216 I HN -0.238 nan 8.210 nan 0.000 0.469 217 V N 4.055 123.834 119.914 -0.225 0.000 2.581 217 V HA 0.619 4.739 4.120 0.001 0.000 0.303 217 V C -0.260 175.661 176.094 -0.288 0.000 1.041 217 V CA -0.339 61.841 62.300 -0.200 0.000 0.907 217 V CB 1.886 33.620 31.823 -0.148 0.000 0.994 217 V HN 0.833 nan 8.190 nan 0.000 0.442 218 E N 4.406 124.454 120.200 -0.253 0.000 2.191 218 E HA 0.739 5.090 4.350 0.001 0.000 0.278 218 E C 0.155 176.597 176.600 -0.263 0.000 0.972 218 E CA -0.397 55.823 56.400 -0.299 0.000 0.804 218 E CB 1.710 31.248 29.700 -0.269 0.000 1.110 218 E HN 0.963 nan 8.360 nan 0.000 0.394 219 G N 1.876 110.483 108.800 -0.321 0.000 2.606 219 G HA2 0.302 4.263 3.960 0.001 0.000 0.262 219 G HA3 0.302 4.263 3.960 0.001 0.000 0.262 219 G C -0.402 174.299 174.900 -0.331 0.000 1.394 219 G CA -0.203 44.730 45.100 -0.278 0.000 1.044 219 G HN 0.769 nan 8.290 nan 0.000 0.553 220 D N -3.591 116.642 120.400 -0.279 0.000 2.692 220 D HA 0.143 4.783 4.640 0.001 0.000 0.290 220 D C -0.064 176.188 176.300 -0.080 0.000 1.455 220 D CA -0.808 53.054 54.000 -0.230 0.000 0.796 220 D CB -0.328 40.431 40.800 -0.069 0.000 1.131 220 D HN 0.364 nan 8.370 nan 0.000 0.467 221 Y N -0.717 119.553 120.300 -0.051 0.000 4.894 221 Y HA -0.296 4.254 4.550 0.000 0.000 0.270 221 Y C 0.834 176.730 175.900 -0.006 0.000 0.930 221 Y CA 0.842 58.921 58.100 -0.034 0.000 1.814 221 Y CB -2.533 35.926 38.460 -0.002 0.000 1.235 221 Y HN 0.356 nan 8.280 nan 0.000 0.480 222 T N -2.700 111.921 114.554 0.111 0.000 2.913 222 T HA 0.365 4.715 4.350 0.001 0.000 0.287 222 T C 0.776 175.538 174.700 0.104 0.000 1.008 222 T CA -0.056 62.114 62.100 0.116 0.000 1.067 222 T CB 1.636 70.562 68.868 0.096 0.000 0.996 222 T HN 0.208 nan 8.240 nan 0.000 0.513 223 Y N 1.979 122.289 120.300 0.018 0.000 2.081 223 Y HA -0.219 4.331 4.550 0.001 0.000 0.280 223 Y C 2.118 178.012 175.900 -0.010 0.000 1.163 223 Y CA 2.412 60.514 58.100 0.004 0.000 1.135 223 Y CB -0.749 37.706 38.460 -0.008 0.000 0.970 223 Y HN 0.884 nan 8.280 nan 0.000 0.498 224 D N -0.739 119.861 120.400 0.334 0.000 2.228 224 D HA -0.184 4.456 4.640 0.001 0.000 0.203 224 D C 2.243 178.572 176.300 0.048 0.000 0.988 224 D CA 1.647 55.770 54.000 0.205 0.000 0.864 224 D CB -0.277 40.602 40.800 0.132 0.000 0.928 224 D HN 0.476 nan 8.370 nan 0.000 0.469 225 S N -1.572 114.132 115.700 0.007 0.000 2.555 225 S HA 0.039 4.509 4.470 0.001 0.000 0.230 225 S C 2.023 176.564 174.600 -0.099 0.000 0.978 225 S CA 0.701 58.870 58.200 -0.051 0.000 0.934 225 S CB -0.053 63.105 63.200 -0.071 0.000 0.766 225 S HN 0.257 nan 8.310 nan 0.000 0.533 226 G N 2.823 111.544 108.800 -0.131 0.000 2.404 226 G HA2 0.009 3.970 3.960 0.001 0.000 0.213 226 G HA3 0.009 3.970 3.960 0.001 0.000 0.213 226 G C 1.412 176.218 174.900 -0.157 0.000 1.189 226 G CA 0.844 45.827 45.100 -0.196 0.000 0.796 226 G HN 0.498 nan 8.290 nan 0.000 0.532 227 I N 1.290 121.783 120.570 -0.129 0.000 2.163 227 I HA -0.161 4.010 4.170 0.001 0.000 0.243 227 I C 2.460 178.547 176.117 -0.049 0.000 1.085 227 I CA 1.305 62.569 61.300 -0.059 0.000 1.347 227 I CB -1.624 36.383 38.000 0.013 0.000 1.044 227 I HN 0.319 nan 8.210 nan 0.000 0.408 228 E N 1.502 121.676 120.200 -0.045 0.000 2.068 228 E HA -0.273 4.077 4.350 0.001 0.000 0.207 228 E C 2.347 178.909 176.600 -0.063 0.000 1.032 228 E CA 1.958 58.331 56.400 -0.045 0.000 0.839 228 E CB -0.286 29.385 29.700 -0.048 0.000 0.758 228 E HN 0.577 nan 8.360 nan 0.000 0.457 229 A N 0.880 123.647 122.820 -0.089 0.000 1.940 229 A HA -0.186 4.134 4.320 0.001 0.000 0.219 229 A C 2.518 180.044 177.584 -0.096 0.000 1.176 229 A CA 1.701 53.674 52.037 -0.107 0.000 0.631 229 A CB -0.714 18.200 19.000 -0.142 0.000 0.814 229 A HN 0.140 nan 8.150 nan 0.000 0.446 230 V N 0.113 119.975 119.914 -0.086 0.000 2.229 230 V HA -0.285 3.835 4.120 0.001 0.000 0.243 230 V C 2.290 178.350 176.094 -0.056 0.000 1.042 230 V CA 2.143 64.398 62.300 -0.075 0.000 1.000 230 V CB -1.316 30.469 31.823 -0.063 0.000 0.637 230 V HN 0.657 nan 8.190 nan 0.000 0.446 231 E N 0.655 120.830 120.200 -0.041 0.000 2.108 231 E HA -0.361 3.989 4.350 0.001 0.000 0.203 231 E C 2.257 178.842 176.600 -0.026 0.000 1.022 231 E CA 1.989 58.374 56.400 -0.026 0.000 0.823 231 E CB -0.350 29.340 29.700 -0.017 0.000 0.744 231 E HN 0.593 nan 8.360 nan 0.000 0.456 232 K N 1.114 121.495 120.400 -0.033 0.000 2.032 232 K HA -0.163 4.157 4.320 0.001 0.000 0.209 232 K C 2.146 178.731 176.600 -0.025 0.000 1.048 232 K CA 1.204 57.475 56.287 -0.027 0.000 0.927 232 K CB -0.097 32.382 32.500 -0.035 0.000 0.712 232 K HN 0.118 nan 8.250 nan 0.000 0.441 233 L N 0.996 122.189 121.223 -0.051 0.000 2.376 233 L HA -0.055 4.286 4.340 0.001 0.000 0.219 233 L C 1.802 178.642 176.870 -0.051 0.000 1.133 233 L CA 0.312 55.109 54.840 -0.072 0.000 0.816 233 L CB -0.098 41.874 42.059 -0.144 0.000 0.933 233 L HN 0.196 nan 8.230 nan 0.000 0.449 234 L N -0.223 120.979 121.223 -0.035 0.000 2.645 234 L HA 0.003 4.344 4.340 0.001 0.000 0.235 234 L C 1.080 177.951 176.870 0.002 0.000 1.150 234 L CA 0.550 55.379 54.840 -0.018 0.000 0.911 234 L CB -0.126 41.922 42.059 -0.018 0.000 1.077 234 L HN 0.360 nan 8.230 nan 0.000 0.438 235 E N -1.380 118.826 120.200 0.011 0.000 2.712 235 E HA 0.070 4.421 4.350 0.001 0.000 0.221 235 E C 0.267 176.889 176.600 0.036 0.000 0.943 235 E CA -0.140 56.273 56.400 0.021 0.000 1.259 235 E CB 1.066 30.774 29.700 0.014 0.000 1.167 235 E HN 0.345 nan 8.360 nan 0.000 0.569 236 E N 1.705 121.936 120.200 0.052 0.000 2.451 236 E HA -0.028 4.322 4.350 0.001 0.000 0.256 236 E C -0.387 176.265 176.600 0.087 0.000 1.294 236 E CA -0.111 56.338 56.400 0.081 0.000 1.005 236 E CB 0.508 30.290 29.700 0.136 0.000 0.990 236 E HN -0.086 nan 8.360 nan 0.000 0.505 237 D N 2.804 123.257 120.400 0.087 0.000 2.363 237 D HA 0.020 4.660 4.640 0.001 0.000 0.263 237 D C -0.687 175.672 176.300 0.098 0.000 1.258 237 D CA 0.962 55.004 54.000 0.070 0.000 0.907 237 D CB 0.266 41.094 40.800 0.045 0.000 1.107 237 D HN 0.363 nan 8.370 nan 0.000 0.495 238 E N 1.479 121.732 120.200 0.089 0.000 7.438 238 E HA -0.144 4.206 4.350 0.001 0.000 0.230 238 E C -0.585 176.102 176.600 0.144 0.000 0.890 238 E CA 0.270 56.734 56.400 0.106 0.000 1.606 238 E CB -0.118 29.646 29.700 0.108 0.000 0.905 238 E HN 0.420 nan 8.360 nan 0.000 0.266 239 K N 3.070 123.529 120.400 0.098 0.000 2.436 239 K HA 0.112 4.432 4.320 0.001 0.000 0.282 239 K C -2.265 174.389 176.600 0.090 0.000 1.044 239 K CA -1.123 55.209 56.287 0.075 0.000 1.028 239 K CB 0.259 32.788 32.500 0.048 0.000 0.919 239 K HN 0.070 nan 8.250 nan 0.000 0.474 240 P HA -0.034 nan 4.420 nan 0.000 0.268 240 P C 0.484 177.792 177.300 0.013 0.000 1.205 240 P CA 0.040 63.136 63.100 -0.007 0.000 0.771 240 P CB 0.800 32.325 31.700 -0.292 0.000 0.858 241 T N -0.652 113.937 114.554 0.058 0.000 3.044 241 T HA 0.505 4.855 4.350 0.001 0.000 0.250 241 T C 0.444 175.105 174.700 -0.065 0.000 1.081 241 T CA 0.120 62.264 62.100 0.073 0.000 1.040 241 T CB 0.075 69.088 68.868 0.241 0.000 0.962 241 T HN 0.493 nan 8.240 nan 0.000 0.506 242 A N 0.434 123.152 122.820 -0.169 0.000 2.594 242 A HA 0.724 5.044 4.320 0.001 0.000 0.296 242 A C -1.628 175.887 177.584 -0.115 0.000 1.061 242 A CA -0.997 50.888 52.037 -0.253 0.000 0.689 242 A CB 1.036 19.629 19.000 -0.678 0.000 1.280 242 A HN 0.371 nan 8.150 nan 0.000 0.406 243 I N 0.787 121.327 120.570 -0.050 0.000 2.730 243 I HA 0.490 4.661 4.170 0.001 0.000 0.298 243 I C -1.276 174.926 176.117 0.141 0.000 1.089 243 I CA -0.508 60.814 61.300 0.036 0.000 1.041 243 I CB 2.372 40.364 38.000 -0.015 0.000 1.235 243 I HN 0.668 nan 8.210 nan 0.000 0.423 244 F N 6.888 126.854 119.950 0.027 0.000 2.307 244 F HA 0.538 5.065 4.527 0.001 0.000 0.369 244 F C -0.820 175.052 175.800 0.121 0.000 1.076 244 F CA -0.875 57.146 58.000 0.034 0.000 1.149 244 F CB 0.578 39.560 39.000 -0.030 0.000 1.410 244 F HN 0.026 nan 8.300 nan 0.000 0.481 245 V N 5.606 125.455 119.914 -0.109 0.000 2.530 245 V HA 0.247 4.368 4.120 0.001 0.000 0.282 245 V C 1.409 177.300 176.094 -0.337 0.000 1.048 245 V CA 0.334 62.516 62.300 -0.197 0.000 0.997 245 V CB 1.053 32.814 31.823 -0.103 0.000 0.987 245 V HN 0.897 nan 8.190 nan 0.000 0.477 246 G N 3.553 112.148 108.800 -0.341 0.000 2.708 246 G HA2 0.131 4.092 3.960 0.001 0.000 0.210 246 G HA3 0.131 4.092 3.960 0.001 0.000 0.210 246 G C 0.461 175.289 174.900 -0.119 0.000 1.141 246 G CA 0.615 45.532 45.100 -0.304 0.000 0.788 246 G HN 0.709 nan 8.290 nan 0.000 0.531 247 T N -0.201 114.317 114.554 -0.059 0.000 4.128 247 T HA 0.158 4.508 4.350 0.001 0.000 0.376 247 T C -0.289 174.407 174.700 -0.008 0.000 1.109 247 T CA -0.775 61.318 62.100 -0.013 0.000 1.087 247 T CB 1.690 70.578 68.868 0.033 0.000 1.190 247 T HN -0.056 nan 8.240 nan 0.000 0.473 248 D N 1.715 122.120 120.400 0.008 0.000 2.248 248 D HA -0.214 4.426 4.640 0.001 0.000 0.191 248 D C 1.732 178.045 176.300 0.021 0.000 1.013 248 D CA 1.861 55.871 54.000 0.017 0.000 0.883 248 D CB 0.161 40.980 40.800 0.031 0.000 0.915 248 D HN 0.782 nan 8.370 nan 0.000 0.448 249 E N -0.173 120.049 120.200 0.037 0.000 2.058 249 E HA -0.139 4.212 4.350 0.001 0.000 0.194 249 E C 2.190 178.786 176.600 -0.005 0.000 0.997 249 E CA 0.924 57.368 56.400 0.073 0.000 0.801 249 E CB -0.169 29.592 29.700 0.101 0.000 0.746 249 E HN 0.310 nan 8.360 nan 0.000 0.450 250 M N -0.008 119.570 119.600 -0.037 0.000 2.349 250 M HA -0.005 4.475 4.480 0.001 0.000 0.266 250 M C 2.292 178.498 176.300 -0.156 0.000 1.076 250 M CA 0.691 55.921 55.300 -0.118 0.000 1.126 250 M CB 0.030 32.558 32.600 -0.120 0.000 1.392 250 M HN 0.159 nan 8.290 nan 0.000 0.440 251 A N 0.917 123.676 122.820 -0.100 0.000 1.840 251 A HA -0.089 4.231 4.320 0.001 0.000 0.214 251 A C 1.945 179.468 177.584 -0.100 0.000 1.198 251 A CA 1.067 53.054 52.037 -0.084 0.000 0.608 251 A CB -0.929 18.052 19.000 -0.031 0.000 0.839 251 A HN 0.443 nan 8.150 nan 0.000 0.443 252 L N -0.317 120.868 121.223 -0.063 0.000 2.189 252 L HA -0.167 4.174 4.340 0.001 0.000 0.214 252 L C 2.452 179.199 176.870 -0.205 0.000 1.097 252 L CA 1.038 55.885 54.840 0.011 0.000 0.764 252 L CB -0.861 41.310 42.059 0.188 0.000 0.900 252 L HN 0.505 nan 8.230 nan 0.000 0.436 253 G N -1.063 107.386 108.800 -0.585 0.000 2.848 253 G HA2 0.125 4.085 3.960 0.001 0.000 0.208 253 G HA3 0.125 4.085 3.960 0.001 0.000 0.208 253 G C 1.343 176.019 174.900 -0.373 0.000 1.152 253 G CA 0.294 44.831 45.100 -0.939 0.000 0.789 253 G HN 0.219 nan 8.290 nan 0.000 0.531 254 V N 0.336 120.124 119.914 -0.211 0.000 2.743 254 V HA 0.120 4.240 4.120 0.001 0.000 0.237 254 V C 2.561 178.609 176.094 -0.077 0.000 1.113 254 V CA 0.288 62.513 62.300 -0.124 0.000 1.141 254 V CB -0.345 31.414 31.823 -0.106 0.000 0.873 254 V HN 0.281 nan 8.190 nan 0.000 0.486 255 I N 0.579 121.105 120.570 -0.074 0.000 2.053 255 I HA -0.368 3.802 4.170 0.001 0.000 0.236 255 I C 2.560 178.635 176.117 -0.071 0.000 1.038 255 I CA 2.501 63.752 61.300 -0.081 0.000 1.304 255 I CB -0.722 37.212 38.000 -0.110 0.000 1.023 255 I HN 0.375 nan 8.210 nan 0.000 0.395 256 H N 0.505 119.563 119.070 -0.019 0.000 2.319 256 H HA -0.141 4.415 4.556 0.000 0.000 0.297 256 H C 2.328 177.664 175.328 0.014 0.000 1.097 256 H CA 1.730 57.800 56.048 0.037 0.000 1.285 256 H CB -0.772 29.080 29.762 0.150 0.000 1.368 256 H HN 0.440 nan 8.280 nan 0.000 0.495 257 G N -0.203 108.654 108.800 0.096 0.000 2.550 257 G HA2 -0.332 3.628 3.960 0.001 0.000 0.222 257 G HA3 -0.332 3.628 3.960 0.001 0.000 0.222 257 G C 1.682 176.596 174.900 0.025 0.000 1.113 257 G CA 1.286 46.408 45.100 0.037 0.000 0.748 257 G HN 0.565 nan 8.290 nan 0.000 0.585 258 A N -0.801 122.024 122.820 0.009 0.000 2.013 258 A HA 0.287 4.607 4.320 0.001 0.000 0.204 258 A C 2.098 179.686 177.584 0.008 0.000 1.262 258 A CA 1.291 53.329 52.037 0.001 0.000 0.800 258 A CB -0.219 18.772 19.000 -0.015 0.000 0.909 258 A HN 0.346 nan 8.150 nan 0.000 0.472 259 Q N 0.480 120.281 119.800 0.001 0.000 2.197 259 Q HA -0.271 4.069 4.340 0.001 0.000 0.211 259 Q C 1.150 177.163 176.000 0.022 0.000 0.993 259 Q CA 2.400 58.199 55.803 -0.005 0.000 0.883 259 Q CB -0.127 28.584 28.738 -0.044 0.000 0.916 259 Q HN 0.647 nan 8.270 nan 0.000 0.418 260 D N -0.615 119.813 120.400 0.047 0.000 2.123 260 D HA -0.092 4.548 4.640 0.001 0.000 0.200 260 D C 1.492 177.811 176.300 0.031 0.000 0.976 260 D CA 0.646 54.675 54.000 0.049 0.000 0.831 260 D CB -0.121 40.719 40.800 0.066 0.000 0.974 260 D HN 0.190 nan 8.370 nan 0.000 0.469 261 R N 0.367 120.883 120.500 0.026 0.000 2.421 261 R HA -0.034 4.306 4.340 0.001 0.000 0.208 261 R C 1.464 177.772 176.300 0.014 0.000 1.103 261 R CA 0.771 56.882 56.100 0.017 0.000 1.065 261 R CB -0.745 29.563 30.300 0.012 0.000 0.839 261 R HN 0.360 nan 8.270 nan 0.000 0.480 262 G N -0.055 108.753 108.800 0.014 0.000 2.234 262 G HA2 -0.263 3.697 3.960 0.001 0.000 0.235 262 G HA3 -0.263 3.697 3.960 0.001 0.000 0.235 262 G C 0.241 175.146 174.900 0.008 0.000 0.997 262 G CA -0.107 45.000 45.100 0.011 0.000 0.623 262 G HN 0.259 nan 8.290 nan 0.000 0.514 263 L N 1.346 122.573 121.223 0.006 0.000 2.426 263 L HA 0.303 4.644 4.340 0.001 0.000 0.271 263 L C 0.588 177.458 176.870 0.001 0.000 1.169 263 L CA -0.456 54.386 54.840 0.004 0.000 0.836 263 L CB 0.637 42.697 42.059 0.001 0.000 1.112 263 L HN 0.317 nan 8.230 nan 0.000 0.465 264 N N 2.108 120.810 118.700 0.003 0.000 2.438 264 N HA 0.280 5.021 4.740 0.001 0.000 0.282 264 N C -1.172 174.339 175.510 0.001 0.000 1.037 264 N CA -0.378 52.672 53.050 0.001 0.000 0.942 264 N CB 1.842 40.332 38.487 0.005 0.000 1.136 264 N HN 0.242 nan 8.380 nan 0.000 0.481 265 V N 5.898 125.809 119.914 -0.006 0.000 2.427 265 V HA 0.377 4.497 4.120 0.001 0.000 0.286 265 V C -1.235 174.861 176.094 0.003 0.000 1.034 265 V CA -1.151 61.147 62.300 -0.004 0.000 0.893 265 V CB 1.660 33.472 31.823 -0.020 0.000 0.982 265 V HN 0.673 nan 8.190 nan 0.000 0.452 266 P HA 0.090 nan 4.420 nan 0.000 0.264 266 P C 0.722 178.043 177.300 0.036 0.000 1.259 266 P CA 0.089 63.206 63.100 0.028 0.000 0.841 266 P CB 0.484 32.208 31.700 0.040 0.000 1.232 267 N N 1.198 119.913 118.700 0.027 0.000 2.184 267 N HA -0.158 4.582 4.740 0.001 0.000 0.190 267 N C 1.025 176.555 175.510 0.033 0.000 1.011 267 N CA 1.532 54.599 53.050 0.028 0.000 0.867 267 N CB -0.355 38.142 38.487 0.018 0.000 0.993 267 N HN 0.255 nan 8.380 nan 0.000 0.433 268 D N 0.223 120.640 120.400 0.028 0.000 2.290 268 D HA 0.139 4.780 4.640 0.001 0.000 0.224 268 D C 0.885 177.207 176.300 0.036 0.000 0.967 268 D CA 0.417 54.434 54.000 0.029 0.000 0.893 268 D CB 0.304 41.114 40.800 0.017 0.000 1.037 268 D HN 0.291 nan 8.370 nan 0.000 0.477 269 L N -1.425 119.812 121.223 0.023 0.000 2.455 269 L HA 0.615 4.955 4.340 0.001 0.000 0.264 269 L C -1.224 175.646 176.870 -0.000 0.000 0.968 269 L CA -0.862 53.983 54.840 0.009 0.000 0.827 269 L CB 2.902 44.952 42.059 -0.015 0.000 1.317 269 L HN -0.291 nan 8.230 nan 0.000 0.407 270 E N 4.039 124.225 120.200 -0.024 0.000 2.204 270 E HA 0.699 5.050 4.350 0.001 0.000 0.276 270 E C -1.097 175.483 176.600 -0.033 0.000 0.974 270 E CA -0.725 55.665 56.400 -0.018 0.000 0.815 270 E CB 2.763 32.462 29.700 -0.001 0.000 1.119 270 E HN 0.562 nan 8.360 nan 0.000 0.393 271 I N 3.245 123.816 120.570 0.001 0.000 2.533 271 I HA 0.478 4.648 4.170 0.001 0.000 0.290 271 I C -0.603 175.542 176.117 0.047 0.000 1.056 271 I CA -0.896 60.414 61.300 0.016 0.000 1.057 271 I CB 1.756 39.755 38.000 -0.002 0.000 1.240 271 I HN 0.467 nan 8.210 nan 0.000 0.423 272 I N 4.148 124.771 120.570 0.089 0.000 2.533 272 I HA 0.822 4.993 4.170 0.001 0.000 0.290 272 I C -0.317 175.918 176.117 0.196 0.000 1.056 272 I CA -0.050 61.319 61.300 0.115 0.000 1.057 272 I CB 1.928 39.994 38.000 0.110 0.000 1.240 272 I HN 0.701 nan 8.210 nan 0.000 0.423 273 G N 5.325 114.206 108.800 0.135 0.000 2.971 273 G HA2 0.605 4.566 3.960 0.001 0.000 0.235 273 G HA3 0.605 4.566 3.960 0.001 0.000 0.235 273 G C -1.871 173.168 174.900 0.233 0.000 1.351 273 G CA -0.513 44.672 45.100 0.143 0.000 1.039 273 G HN 0.507 nan 8.290 nan 0.000 0.563 274 F N -1.244 118.709 119.950 0.005 0.000 2.588 274 F HA 0.518 5.045 4.527 0.000 0.000 0.310 274 F C 0.263 176.017 175.800 -0.077 0.000 1.082 274 F CA -0.347 57.665 58.000 0.020 0.000 0.929 274 F CB 2.385 41.400 39.000 0.026 0.000 1.254 274 F HN 0.597 nan 8.300 nan 0.000 0.455 275 D N 1.143 121.674 120.400 0.219 0.000 2.298 275 D HA -0.244 4.397 4.640 0.001 0.000 0.235 275 D C -0.134 176.178 176.300 0.020 0.000 1.073 275 D CA 1.678 55.714 54.000 0.060 0.000 1.654 275 D CB -0.961 39.741 40.800 -0.162 0.000 1.389 275 D HN 0.773 nan 8.370 nan 0.000 0.662 276 N N 0.046 118.746 118.700 0.000 0.000 2.621 276 N HA -0.181 4.559 4.740 0.001 0.000 0.269 276 N C -0.156 175.376 175.510 0.037 0.000 1.154 276 N CA 1.685 54.734 53.050 -0.001 0.000 0.696 276 N CB -0.636 37.832 38.487 -0.031 0.000 0.878 276 N HN 0.660 nan 8.380 nan 0.000 0.550 277 T N -1.055 113.527 114.554 0.047 0.000 2.920 277 T HA 0.439 4.789 4.350 0.001 0.000 0.292 277 T C 1.328 176.062 174.700 0.057 0.000 1.093 277 T CA -0.187 61.955 62.100 0.070 0.000 0.944 277 T CB 0.754 69.672 68.868 0.082 0.000 1.605 277 T HN 0.358 nan 8.240 nan 0.000 0.590 278 R N -0.277 120.262 120.500 0.064 0.000 2.236 278 R HA 0.258 4.598 4.340 0.001 0.000 0.208 278 R C 2.369 178.704 176.300 0.058 0.000 1.036 278 R CA 0.349 56.483 56.100 0.056 0.000 1.001 278 R CB -0.665 29.669 30.300 0.057 0.000 0.896 278 R HN 0.507 nan 8.270 nan 0.000 0.464 279 L N 0.364 121.627 121.223 0.066 0.000 2.127 279 L HA -0.207 4.133 4.340 0.001 0.000 0.211 279 L C 2.113 179.026 176.870 0.071 0.000 1.089 279 L CA 1.211 56.097 54.840 0.078 0.000 0.757 279 L CB -0.446 41.666 42.059 0.089 0.000 0.899 279 L HN 0.158 nan 8.230 nan 0.000 0.434 280 S N -1.181 114.551 115.700 0.053 0.000 2.356 280 S HA -0.215 4.255 4.470 0.001 0.000 0.223 280 S C 1.934 176.557 174.600 0.039 0.000 1.032 280 S CA 1.968 60.192 58.200 0.040 0.000 1.005 280 S CB -0.400 62.813 63.200 0.022 0.000 0.867 280 S HN 0.457 nan 8.310 nan 0.000 0.449 281 T N 0.563 115.140 114.554 0.038 0.000 3.227 281 T HA 0.205 4.555 4.350 0.001 0.000 0.257 281 T C 1.045 175.769 174.700 0.041 0.000 1.162 281 T CA 0.528 62.649 62.100 0.035 0.000 1.051 281 T CB -0.408 68.479 68.868 0.032 0.000 0.953 281 T HN 0.283 nan 8.240 nan 0.000 0.535 282 M N 0.097 119.729 119.600 0.052 0.000 2.329 282 M HA 0.275 4.755 4.480 0.001 0.000 0.281 282 M C 0.558 176.902 176.300 0.073 0.000 1.088 282 M CA -0.072 55.263 55.300 0.059 0.000 1.108 282 M CB 1.139 33.776 32.600 0.061 0.000 1.657 282 M HN 0.128 nan 8.290 nan 0.000 0.579 283 V N -0.021 119.944 119.914 0.084 0.000 3.214 283 V HA 0.502 4.622 4.120 0.001 0.000 0.306 283 V C -0.352 175.766 176.094 0.040 0.000 1.078 283 V CA -0.683 61.674 62.300 0.096 0.000 1.077 283 V CB 0.990 32.878 31.823 0.109 0.000 1.121 283 V HN 0.304 nan 8.190 nan 0.000 0.468 284 R N 2.324 122.827 120.500 0.004 0.000 2.502 284 R HA 0.581 4.922 4.340 0.001 0.000 0.298 284 R C -2.841 173.416 176.300 -0.073 0.000 1.018 284 R CA -1.713 54.377 56.100 -0.016 0.000 0.899 284 R CB 1.910 32.212 30.300 0.004 0.000 1.181 284 R HN 0.830 nan 8.270 nan 0.000 0.444 285 P HA 0.055 nan 4.420 nan 0.000 0.275 285 P C -0.948 176.346 177.300 -0.009 0.000 1.228 285 P CA -0.332 62.755 63.100 -0.021 0.000 0.786 285 P CB 0.883 32.573 31.700 -0.017 0.000 0.927 286 Q N 1.444 121.249 119.800 0.009 0.000 2.256 286 Q HA 0.034 4.375 4.340 0.001 0.000 0.281 286 Q C 0.284 176.294 176.000 0.017 0.000 1.162 286 Q CA -0.148 55.665 55.803 0.018 0.000 0.943 286 Q CB -0.191 28.561 28.738 0.023 0.000 1.195 286 Q HN 0.388 nan 8.270 nan 0.000 0.403 287 L N 3.016 124.248 121.223 0.015 0.000 2.578 287 L HA -0.017 4.324 4.340 0.001 0.000 0.279 287 L C 0.147 177.022 176.870 0.008 0.000 1.227 287 L CA 0.946 55.794 54.840 0.013 0.000 0.900 287 L CB 0.859 42.928 42.059 0.017 0.000 1.144 287 L HN 0.450 nan 8.230 nan 0.000 0.496 288 T N 3.875 118.434 114.554 0.008 0.000 2.837 288 T HA 0.723 5.073 4.350 0.001 0.000 0.285 288 T C -0.421 174.246 174.700 -0.055 0.000 0.984 288 T CA 0.177 62.261 62.100 -0.026 0.000 1.049 288 T CB 0.401 69.276 68.868 0.011 0.000 0.947 288 T HN 1.010 nan 8.240 nan 0.000 0.472 289 S N 2.822 118.450 115.700 -0.120 0.000 2.552 289 S HA 0.526 4.997 4.470 0.001 0.000 0.272 289 S C -0.744 173.733 174.600 -0.205 0.000 1.150 289 S CA -0.982 57.153 58.200 -0.108 0.000 0.849 289 S CB 0.515 63.697 63.200 -0.030 0.000 1.113 289 S HN 0.707 nan 8.310 nan 0.000 0.458 290 V N 1.477 121.245 119.914 -0.243 0.000 2.901 290 V HA 0.200 4.321 4.120 0.001 0.000 0.307 290 V C 0.340 176.232 176.094 -0.337 0.000 1.084 290 V CA -0.346 61.731 62.300 -0.372 0.000 1.184 290 V CB 0.463 31.913 31.823 -0.622 0.000 0.941 290 V HN 0.742 nan 8.190 nan 0.000 0.493 291 V N 4.072 123.832 119.914 -0.258 0.000 2.394 291 V HA 0.364 4.485 4.120 0.001 0.000 0.282 291 V C 0.016 176.047 176.094 -0.104 0.000 1.031 291 V CA -0.283 61.929 62.300 -0.146 0.000 0.881 291 V CB 1.332 33.099 31.823 -0.094 0.000 0.982 291 V HN 0.984 nan 8.190 nan 0.000 0.451 292 Q N 7.392 127.184 119.800 -0.013 0.000 2.363 292 Q HA 0.385 4.725 4.340 0.001 0.000 0.265 292 Q C -2.423 173.666 176.000 0.148 0.000 1.032 292 Q CA -1.967 53.896 55.803 0.100 0.000 0.746 292 Q CB 2.207 31.093 28.738 0.247 0.000 1.237 292 Q HN 0.504 nan 8.270 nan 0.000 0.475 293 P HA -0.075 nan 4.420 nan 0.000 0.245 293 P C 0.163 177.553 177.300 0.150 0.000 1.670 293 P CA 0.261 63.427 63.100 0.109 0.000 1.146 293 P CB 0.075 31.817 31.700 0.071 0.000 1.954 294 M N 1.368 121.081 119.600 0.188 0.000 2.539 294 M HA -0.281 4.199 4.480 0.001 0.000 0.265 294 M C 2.045 178.423 176.300 0.131 0.000 1.064 294 M CA 2.150 57.532 55.300 0.137 0.000 1.077 294 M CB -1.704 30.979 32.600 0.137 0.000 1.246 294 M HN 0.089 nan 8.290 nan 0.000 0.470 295 Y N 1.537 121.843 120.300 0.011 0.000 2.014 295 Y HA -0.339 4.211 4.550 0.001 0.000 0.272 295 Y C 2.149 178.057 175.900 0.014 0.000 1.164 295 Y CA 2.250 60.355 58.100 0.007 0.000 1.114 295 Y CB -0.974 37.496 38.460 0.017 0.000 0.961 295 Y HN 0.339 nan 8.280 nan 0.000 0.489 296 D N 0.012 120.582 120.400 0.283 0.000 2.133 296 D HA -0.221 4.419 4.640 0.001 0.000 0.195 296 D C 2.322 178.706 176.300 0.142 0.000 0.997 296 D CA 1.770 55.862 54.000 0.155 0.000 0.840 296 D CB -0.457 40.374 40.800 0.053 0.000 0.947 296 D HN 0.344 nan 8.370 nan 0.000 0.452 297 I N 0.655 121.299 120.570 0.124 0.000 2.335 297 I HA -0.154 4.016 4.170 0.001 0.000 0.251 297 I C 2.381 178.546 176.117 0.081 0.000 1.129 297 I CA 1.334 62.693 61.300 0.098 0.000 1.402 297 I CB -1.402 36.657 38.000 0.099 0.000 1.069 297 I HN 0.028 nan 8.210 nan 0.000 0.424 298 G N 0.261 109.109 108.800 0.079 0.000 2.411 298 G HA2 0.005 3.966 3.960 0.001 0.000 0.213 298 G HA3 0.005 3.966 3.960 0.001 0.000 0.213 298 G C 1.895 176.831 174.900 0.059 0.000 1.166 298 G CA 0.707 45.830 45.100 0.038 0.000 0.802 298 G HN 0.450 nan 8.290 nan 0.000 0.533 299 A N 0.497 123.398 122.820 0.135 0.000 1.865 299 A HA 0.025 4.346 4.320 0.001 0.000 0.217 299 A C 2.596 180.228 177.584 0.080 0.000 1.191 299 A CA 2.002 54.128 52.037 0.149 0.000 0.623 299 A CB -0.916 18.244 19.000 0.268 0.000 0.826 299 A HN 0.237 nan 8.150 nan 0.000 0.444 300 V N -0.036 119.923 119.914 0.074 0.000 2.214 300 V HA -0.320 3.800 4.120 0.001 0.000 0.247 300 V C 3.077 179.184 176.094 0.022 0.000 1.051 300 V CA 2.359 64.682 62.300 0.039 0.000 1.003 300 V CB -1.565 30.286 31.823 0.046 0.000 0.635 300 V HN 0.691 nan 8.190 nan 0.000 0.447 301 A N -0.620 122.224 122.820 0.040 0.000 1.923 301 A HA -0.386 3.935 4.320 0.001 0.000 0.222 301 A C 2.267 179.856 177.584 0.009 0.000 1.258 301 A CA 2.981 55.041 52.037 0.038 0.000 0.670 301 A CB -0.715 18.312 19.000 0.046 0.000 0.834 301 A HN 0.458 nan 8.150 nan 0.000 0.470 302 M N -1.592 118.002 119.600 -0.010 0.000 2.084 302 M HA -0.185 4.296 4.480 0.001 0.000 0.259 302 M C 2.287 178.518 176.300 -0.115 0.000 1.072 302 M CA 2.437 57.703 55.300 -0.056 0.000 1.107 302 M CB -0.906 31.669 32.600 -0.041 0.000 1.299 302 M HN 0.525 nan 8.290 nan 0.000 0.413 303 R N 0.574 120.997 120.500 -0.128 0.000 2.113 303 R HA -0.174 4.167 4.340 0.001 0.000 0.244 303 R C 2.182 178.362 176.300 -0.200 0.000 1.142 303 R CA 1.768 57.720 56.100 -0.246 0.000 0.953 303 R CB -1.233 28.960 30.300 -0.179 0.000 0.860 303 R HN 0.502 nan 8.270 nan 0.000 0.438 304 L N -0.127 121.037 121.223 -0.098 0.000 2.081 304 L HA -0.219 4.121 4.340 0.001 0.000 0.212 304 L C 2.068 178.935 176.870 -0.006 0.000 1.080 304 L CA 1.669 56.471 54.840 -0.063 0.000 0.754 304 L CB -0.409 41.675 42.059 0.041 0.000 0.893 304 L HN 0.393 nan 8.230 nan 0.000 0.433 305 L N -0.178 121.058 121.223 0.022 0.000 2.027 305 L HA -0.197 4.143 4.340 0.001 0.000 0.206 305 L C 2.749 179.596 176.870 -0.038 0.000 1.074 305 L CA 2.542 57.419 54.840 0.061 0.000 0.745 305 L CB -0.947 41.083 42.059 -0.048 0.000 0.898 305 L HN 0.514 nan 8.230 nan 0.000 0.433 306 T N -2.356 112.082 114.554 -0.194 0.000 2.653 306 T HA -0.318 4.032 4.350 0.001 0.000 0.268 306 T C 1.887 176.516 174.700 -0.119 0.000 1.035 306 T CA 1.946 63.913 62.100 -0.223 0.000 1.154 306 T CB -0.685 67.930 68.868 -0.422 0.000 0.862 306 T HN 0.427 nan 8.240 nan 0.000 0.441 307 K N -0.230 120.064 120.400 -0.177 0.000 2.360 307 K HA -0.052 4.268 4.320 0.001 0.000 0.201 307 K C 1.945 178.447 176.600 -0.163 0.000 1.046 307 K CA 1.239 57.415 56.287 -0.186 0.000 0.945 307 K CB -0.245 32.085 32.500 -0.284 0.000 0.750 307 K HN 0.484 nan 8.250 nan 0.000 0.464 308 Y N 0.239 120.510 120.300 -0.047 0.000 2.397 308 Y HA 0.077 4.628 4.550 0.001 0.000 0.292 308 Y C 2.089 177.983 175.900 -0.009 0.000 1.115 308 Y CA 0.656 58.740 58.100 -0.026 0.000 1.208 308 Y CB 0.038 38.478 38.460 -0.032 0.000 1.046 308 Y HN -0.045 nan 8.280 nan 0.000 0.552 309 M N -0.452 119.239 119.600 0.151 0.000 2.236 309 M HA -0.130 4.350 4.480 0.001 0.000 0.266 309 M C 0.901 177.268 176.300 0.113 0.000 1.070 309 M CA 1.226 56.598 55.300 0.120 0.000 1.137 309 M CB -0.252 32.418 32.600 0.116 0.000 1.378 309 M HN 0.126 nan 8.290 nan 0.000 0.426 310 N N 1.814 120.572 118.700 0.098 0.000 2.449 310 N HA 0.008 4.748 4.740 0.001 0.000 0.191 310 N C -0.347 175.197 175.510 0.056 0.000 1.161 310 N CA 0.432 53.532 53.050 0.083 0.000 0.863 310 N CB -0.280 38.259 38.487 0.087 0.000 0.980 310 N HN 0.361 nan 8.380 nan 0.000 0.458 311 K N 0.116 120.553 120.400 0.062 0.000 3.278 311 K HA -0.249 4.071 4.320 0.001 0.000 0.270 311 K C -0.501 176.109 176.600 0.015 0.000 0.955 311 K CA 0.918 57.237 56.287 0.054 0.000 0.723 311 K CB -2.379 30.156 32.500 0.058 0.000 1.382 311 K HN 0.339 nan 8.250 nan 0.000 0.461 312 E N 0.466 120.650 120.200 -0.027 0.000 3.188 312 E HA 0.284 4.634 4.350 0.001 0.000 0.262 312 E C -0.040 176.513 176.600 -0.078 0.000 1.341 312 E CA -0.286 56.085 56.400 -0.049 0.000 1.140 312 E CB 0.552 30.213 29.700 -0.066 0.000 1.306 312 E HN 0.461 nan 8.360 nan 0.000 0.694 313 T N -1.287 113.220 114.554 -0.078 0.000 2.728 313 T HA 0.413 4.764 4.350 0.001 0.000 0.296 313 T C -0.295 174.329 174.700 -0.127 0.000 0.940 313 T CA -0.841 61.214 62.100 -0.076 0.000 1.013 313 T CB 0.394 69.238 68.868 -0.041 0.000 0.912 313 T HN 0.064 nan 8.240 nan 0.000 0.484 314 V N 3.819 123.645 119.914 -0.147 0.000 2.472 314 V HA 0.308 4.429 4.120 0.001 0.000 0.290 314 V C 0.178 176.235 176.094 -0.062 0.000 1.037 314 V CA -0.501 61.693 62.300 -0.176 0.000 0.908 314 V CB 1.566 33.218 31.823 -0.285 0.000 0.985 314 V HN 0.985 nan 8.190 nan 0.000 0.454 315 D N 1.524 121.897 120.400 -0.046 0.000 2.423 315 D HA 0.180 4.820 4.640 0.001 0.000 0.208 315 D C 0.474 176.778 176.300 0.007 0.000 1.068 315 D CA 0.437 54.429 54.000 -0.014 0.000 0.860 315 D CB 0.726 41.516 40.800 -0.016 0.000 0.992 315 D HN 0.464 nan 8.370 nan 0.000 0.504 316 S N -0.650 115.058 115.700 0.013 0.000 2.562 316 S HA 0.303 4.773 4.470 0.001 0.000 0.274 316 S C 0.103 174.744 174.600 0.069 0.000 1.160 316 S CA -0.540 57.683 58.200 0.038 0.000 0.933 316 S CB 1.181 64.398 63.200 0.029 0.000 1.100 316 S HN -0.018 nan 8.310 nan 0.000 0.468 317 S N 3.419 119.174 115.700 0.092 0.000 2.556 317 S HA 0.347 4.817 4.470 0.001 0.000 0.216 317 S C 0.035 174.690 174.600 0.092 0.000 0.970 317 S CA -0.060 58.217 58.200 0.129 0.000 0.912 317 S CB -0.577 62.700 63.200 0.129 0.000 0.790 317 S HN 0.541 nan 8.310 nan 0.000 0.504 318 I N 1.972 122.585 120.570 0.071 0.000 2.437 318 I HA 0.454 4.624 4.170 0.001 0.000 0.279 318 I C -0.587 175.567 176.117 0.062 0.000 1.028 318 I CA -0.591 60.749 61.300 0.067 0.000 1.142 318 I CB 1.699 39.734 38.000 0.058 0.000 1.266 318 I HN -0.080 nan 8.210 nan 0.000 0.461 319 V N 5.443 125.398 119.914 0.067 0.000 2.612 319 V HA 0.525 4.645 4.120 0.001 0.000 0.301 319 V C 0.027 176.161 176.094 0.065 0.000 1.046 319 V CA -0.582 61.753 62.300 0.058 0.000 0.946 319 V CB 2.049 33.905 31.823 0.054 0.000 1.003 319 V HN 0.624 nan 8.190 nan 0.000 0.459 320 E N 3.036 123.269 120.200 0.056 0.000 2.263 320 E HA 0.419 4.769 4.350 0.001 0.000 0.268 320 E C -1.673 174.958 176.600 0.052 0.000 0.884 320 E CA -0.829 55.607 56.400 0.060 0.000 0.766 320 E CB 2.480 32.216 29.700 0.059 0.000 1.196 320 E HN 0.280 nan 8.360 nan 0.000 0.416 321 L N 3.804 125.060 121.223 0.055 0.000 2.357 321 L HA 0.416 4.757 4.340 0.001 0.000 0.273 321 L C -2.275 174.629 176.870 0.056 0.000 1.080 321 L CA -1.894 52.974 54.840 0.047 0.000 0.803 321 L CB 0.334 42.424 42.059 0.052 0.000 1.174 321 L HN 0.314 nan 8.230 nan 0.000 0.443 322 P HA 0.212 nan 4.420 nan 0.000 0.275 322 P C -1.134 176.174 177.300 0.014 0.000 1.228 322 P CA -0.125 62.978 63.100 0.005 0.000 0.786 322 P CB 0.536 32.203 31.700 -0.055 0.000 0.927 323 H N 1.556 120.588 119.070 -0.064 0.000 2.630 323 H HA 0.749 5.305 4.556 0.001 0.000 0.343 323 H C -0.392 174.876 175.328 -0.099 0.000 1.232 323 H CA -0.761 55.227 56.048 -0.101 0.000 1.294 323 H CB 1.799 31.473 29.762 -0.147 0.000 1.746 323 H HN 0.363 nan 8.280 nan 0.000 0.593 324 R N -0.359 120.072 120.500 -0.114 0.000 3.142 324 R HA 0.578 4.918 4.340 0.001 0.000 0.260 324 R C -1.362 174.833 176.300 -0.175 0.000 1.129 324 R CA -0.765 55.236 56.100 -0.166 0.000 0.976 324 R CB 1.658 31.880 30.300 -0.130 0.000 1.396 324 R HN 0.672 nan 8.270 nan 0.000 0.434 325 I N 2.651 123.070 120.570 -0.251 0.000 2.769 325 I HA 0.155 4.325 4.170 0.001 0.000 0.272 325 I C -0.887 174.854 176.117 -0.627 0.000 1.408 325 I CA -0.512 60.503 61.300 -0.476 0.000 0.925 325 I CB 1.582 39.167 38.000 -0.691 0.000 1.407 325 I HN 0.436 nan 8.210 nan 0.000 0.550 326 E N 3.743 123.736 120.200 -0.344 0.000 2.752 326 E HA 0.034 4.385 4.350 0.001 0.000 0.241 326 E C -0.605 175.795 176.600 -0.333 0.000 1.016 326 E CA 0.798 57.060 56.400 -0.229 0.000 0.952 326 E CB 0.278 29.911 29.700 -0.113 0.000 0.921 326 E HN 0.226 nan 8.360 nan 0.000 0.515 327 F N 2.790 122.730 119.950 -0.017 0.000 2.399 327 F HA 0.257 4.784 4.527 0.000 0.000 0.342 327 F C 1.505 177.302 175.800 -0.005 0.000 1.106 327 F CA 0.062 58.055 58.000 -0.012 0.000 1.196 327 F CB 0.923 39.915 39.000 -0.014 0.000 1.163 327 F HN 0.164 nan 8.300 nan 0.000 0.547 328 R N 0.568 121.154 120.500 0.143 0.000 3.121 328 R HA 0.213 4.553 4.340 0.001 0.000 0.242 328 R C 0.607 176.958 176.300 0.086 0.000 1.402 328 R CA -0.904 55.250 56.100 0.089 0.000 1.042 328 R CB 0.684 31.008 30.300 0.040 0.000 1.410 328 R HN 0.599 nan 8.270 nan 0.000 0.494 329 Q N 0.954 120.786 119.800 0.054 0.000 2.437 329 Q HA -0.104 4.236 4.340 0.001 0.000 0.210 329 Q C 1.440 177.463 176.000 0.038 0.000 0.972 329 Q CA 1.439 57.267 55.803 0.041 0.000 0.903 329 Q CB 0.160 28.916 28.738 0.029 0.000 0.967 329 Q HN 0.591 nan 8.270 nan 0.000 0.486 330 S N -0.074 115.651 115.700 0.041 0.000 2.359 330 S HA -0.107 4.364 4.470 0.001 0.000 0.224 330 S C 0.968 175.593 174.600 0.041 0.000 1.035 330 S CA 1.543 59.763 58.200 0.032 0.000 1.018 330 S CB -0.244 62.975 63.200 0.031 0.000 0.876 330 S HN 0.662 nan 8.310 nan 0.000 0.448 331 T N -0.861 113.734 114.554 0.068 0.000 2.930 331 T HA 0.581 4.931 4.350 0.001 0.000 0.290 331 T C -0.467 174.276 174.700 0.072 0.000 1.052 331 T CA -1.125 61.020 62.100 0.075 0.000 1.017 331 T CB 1.368 70.294 68.868 0.097 0.000 1.137 331 T HN -0.031 nan 8.240 nan 0.000 0.511 332 K N 0.000 120.438 120.400 0.063 0.000 2.780 332 K HA 0.000 4.320 4.320 0.001 0.000 0.191 332 K CA 0.000 56.308 56.287 0.035 0.000 0.838 332 K CB 0.000 32.520 32.500 0.034 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543