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 2wqu_1_D DATA FIRST_RESID 37 DATA SEQUENCE TITVPTPIKQ IFSDDAFAET IKDNLKKKSV TDAVTQNELN SIDQIIANNS DATA SEQUENCE DIKSVQGIQY LPNVTKLFLN GNKLTDIKPL ANLKNLGWLF LDENKVKDLS DATA SEQUENCE SLKDLKKLKS LSLEHNGISD INGLVHLPQL ESLYLGNNKI TDITVLSRLT DATA SEQUENCE KLDTLSLEDN QISDIVPLAG LTKLQNLYLS KNHISDLRAL AGLKNLDVLE DATA SEQUENCE LFSQECLNKP INHQSNLVVP NTVKNTDGSL VTPEIISDDG DYEKPNVKWH DATA SEQUENCE LPEFTNEVSF IFYQPVTIGK AKARFHGRVT QPLKE 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 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.857 174.700 0.262 0.000 1.109 37 T CA 0.000 62.241 62.100 0.235 0.000 1.349 37 T CB 0.000 68.918 68.868 0.084 0.000 0.612 38 I N 3.751 124.459 120.570 0.231 0.000 2.472 38 I HA 0.684 4.854 4.170 -0.000 0.000 0.290 38 I C 0.912 177.053 176.117 0.040 0.000 1.016 38 I CA -0.186 61.147 61.300 0.054 0.000 1.348 38 I CB 1.763 39.701 38.000 -0.103 0.000 1.417 38 I HN 0.731 nan 8.210 nan 0.000 0.521 39 T N 2.153 116.718 114.554 0.020 0.000 3.091 39 T HA 0.389 4.739 4.350 -0.000 0.000 0.277 39 T C 0.110 174.811 174.700 0.002 0.000 0.996 39 T CA -0.240 61.869 62.100 0.016 0.000 0.897 39 T CB -0.143 68.736 68.868 0.019 0.000 1.109 39 T HN 0.425 nan 8.240 nan 0.000 0.534 40 V N 2.148 122.056 119.914 -0.010 0.000 2.760 40 V HA 0.495 4.615 4.120 -0.000 0.000 0.309 40 V C -2.725 173.354 176.094 -0.025 0.000 1.077 40 V CA -2.450 59.841 62.300 -0.014 0.000 0.910 40 V CB 2.205 34.018 31.823 -0.015 0.000 1.008 40 V HN 0.040 nan 8.190 nan 0.000 0.424 41 P HA 0.118 nan 4.420 nan 0.000 0.257 41 P C -0.427 176.854 177.300 -0.030 0.000 1.189 41 P CA 0.633 63.720 63.100 -0.021 0.000 0.780 41 P CB -0.045 31.647 31.700 -0.012 0.000 0.772 42 T N 5.966 120.493 114.554 -0.046 0.000 2.829 42 T HA 0.433 4.783 4.350 -0.000 0.000 0.280 42 T C -2.523 172.150 174.700 -0.044 0.000 0.999 42 T CA -2.022 60.042 62.100 -0.059 0.000 0.983 42 T CB 1.117 69.919 68.868 -0.110 0.000 0.968 42 T HN 0.071 nan 8.240 nan 0.000 0.446 43 P HA 0.216 nan 4.420 nan 0.000 0.264 43 P C 0.823 178.125 177.300 0.003 0.000 1.193 43 P CA -0.102 62.991 63.100 -0.011 0.000 0.763 43 P CB 0.370 32.065 31.700 -0.008 0.000 0.810 44 I N 2.853 123.447 120.570 0.039 0.000 2.194 44 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 44 I C 2.395 178.603 176.117 0.152 0.000 1.093 44 I CA 1.685 63.060 61.300 0.124 0.000 1.355 44 I CB -0.415 37.639 38.000 0.091 0.000 1.046 44 I HN 0.502 nan 8.210 nan 0.000 0.413 45 K N 0.951 121.400 120.400 0.081 0.000 2.144 45 K HA -0.306 4.014 4.320 -0.000 0.000 0.209 45 K C 2.064 178.695 176.600 0.053 0.000 1.047 45 K CA 1.992 58.322 56.287 0.071 0.000 0.927 45 K CB -0.170 32.352 32.500 0.038 0.000 0.716 45 K HN 0.401 nan 8.250 nan 0.000 0.454 46 Q N -0.269 119.536 119.800 0.007 0.000 2.392 46 Q HA 0.119 4.458 4.340 -0.000 0.000 0.203 46 Q C 1.676 177.611 176.000 -0.109 0.000 0.917 46 Q CA 0.077 55.859 55.803 -0.036 0.000 0.939 46 Q CB 0.338 29.049 28.738 -0.045 0.000 1.063 46 Q HN 0.434 nan 8.270 nan 0.000 0.516 47 I N -1.007 119.461 120.570 -0.170 0.000 2.729 47 I HA 0.012 4.182 4.170 -0.000 0.000 0.256 47 I C -0.171 175.647 176.117 -0.499 0.000 1.115 47 I CA 0.310 61.333 61.300 -0.461 0.000 1.446 47 I CB 0.448 38.007 38.000 -0.736 0.000 1.176 47 I HN -0.026 nan 8.210 nan 0.000 0.446 48 F N 1.357 121.318 119.950 0.018 0.000 2.332 48 F HA 0.199 4.726 4.527 -0.000 0.000 0.368 48 F C 1.576 177.434 175.800 0.096 0.000 1.110 48 F CA -0.650 57.415 58.000 0.108 0.000 1.087 48 F CB 1.027 40.084 39.000 0.096 0.000 1.235 48 F HN -0.093 nan 8.300 nan 0.000 0.470 49 S N -0.293 115.536 115.700 0.215 0.000 2.406 49 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 49 S C 0.453 175.142 174.600 0.148 0.000 1.020 49 S CA 0.384 58.667 58.200 0.139 0.000 0.965 49 S CB -0.334 62.921 63.200 0.092 0.000 0.798 49 S HN 0.607 nan 8.310 nan 0.000 0.488 50 D N 1.535 122.053 120.400 0.197 0.000 2.390 50 D HA 0.232 4.872 4.640 -0.000 0.000 0.249 50 D C 0.153 176.555 176.300 0.170 0.000 1.144 50 D CA -0.111 53.989 54.000 0.166 0.000 0.880 50 D CB 1.008 41.909 40.800 0.170 0.000 1.182 50 D HN -0.003 nan 8.370 nan 0.000 0.451 51 D N 2.435 122.901 120.400 0.111 0.000 2.149 51 D HA -0.050 4.590 4.640 -0.000 0.000 0.201 51 D C 1.778 178.125 176.300 0.079 0.000 0.972 51 D CA 1.214 55.264 54.000 0.083 0.000 0.835 51 D CB -0.064 40.769 40.800 0.055 0.000 0.966 51 D HN 0.467 nan 8.370 nan 0.000 0.476 52 A N -0.165 122.712 122.820 0.095 0.000 1.969 52 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 52 A C 1.841 179.512 177.584 0.145 0.000 1.169 52 A CA 0.723 52.816 52.037 0.093 0.000 0.635 52 A CB -0.664 18.386 19.000 0.083 0.000 0.810 52 A HN 0.238 nan 8.150 nan 0.000 0.445 53 F N 0.534 120.475 119.950 -0.014 0.000 2.335 53 F HA 0.211 4.737 4.527 -0.000 0.000 0.296 53 F C 2.439 178.143 175.800 -0.160 0.000 1.091 53 F CA 0.238 58.201 58.000 -0.062 0.000 1.399 53 F CB -0.506 38.493 39.000 -0.002 0.000 1.067 53 F HN 0.238 nan 8.300 nan 0.000 0.520 54 A N 0.038 122.812 122.820 -0.078 0.000 1.902 54 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 54 A C 2.172 179.635 177.584 -0.202 0.000 1.181 54 A CA 1.904 53.834 52.037 -0.178 0.000 0.623 54 A CB -0.849 18.160 19.000 0.015 0.000 0.818 54 A HN 0.477 nan 8.150 nan 0.000 0.443 55 E N -0.914 119.222 120.200 -0.106 0.000 2.204 55 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 55 E C 2.003 178.526 176.600 -0.127 0.000 0.990 55 E CA 1.448 57.795 56.400 -0.088 0.000 0.821 55 E CB -0.175 29.504 29.700 -0.034 0.000 0.750 55 E HN 0.673 nan 8.360 nan 0.000 0.477 56 T N 1.351 115.804 114.554 -0.169 0.000 2.737 56 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 56 T C 1.844 176.366 174.700 -0.296 0.000 1.038 56 T CA 0.611 62.603 62.100 -0.181 0.000 1.144 56 T CB -0.005 68.794 68.868 -0.115 0.000 0.866 56 T HN 0.066 nan 8.240 nan 0.000 0.434 57 I N 1.671 121.916 120.570 -0.541 0.000 2.286 57 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 57 I C 2.418 178.357 176.117 -0.297 0.000 1.115 57 I CA 1.326 62.296 61.300 -0.551 0.000 1.392 57 I CB -1.001 36.399 38.000 -0.999 0.000 1.065 57 I HN 0.297 nan 8.210 nan 0.000 0.418 58 K N 1.010 121.266 120.400 -0.240 0.000 2.009 58 K HA -0.273 4.047 4.320 -0.000 0.000 0.210 58 K C 1.868 178.407 176.600 -0.101 0.000 1.049 58 K CA 2.315 58.522 56.287 -0.133 0.000 0.929 58 K CB -0.188 32.251 32.500 -0.101 0.000 0.714 58 K HN 0.152 nan 8.250 nan 0.000 0.440 59 D N 0.399 120.738 120.400 -0.102 0.000 2.144 59 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 59 D C 1.848 178.105 176.300 -0.071 0.000 0.984 59 D CA 0.981 54.938 54.000 -0.072 0.000 0.834 59 D CB -0.192 40.571 40.800 -0.062 0.000 0.955 59 D HN 0.229 nan 8.370 nan 0.000 0.465 60 N N 0.012 118.655 118.700 -0.095 0.000 2.106 60 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 60 N C 1.625 177.097 175.510 -0.063 0.000 1.029 60 N CA 0.749 53.751 53.050 -0.080 0.000 0.848 60 N CB -0.118 38.307 38.487 -0.104 0.000 1.007 60 N HN 0.290 nan 8.380 nan 0.000 0.423 61 L N 0.864 122.045 121.223 -0.071 0.000 2.599 61 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 61 L C 0.305 177.152 176.870 -0.038 0.000 1.141 61 L CA 0.164 54.976 54.840 -0.046 0.000 0.877 61 L CB -0.104 41.929 42.059 -0.044 0.000 1.009 61 L HN 0.096 nan 8.230 nan 0.000 0.447 62 K N -0.484 119.890 120.400 -0.042 0.000 3.117 62 K HA -0.149 4.171 4.320 -0.000 0.000 0.269 62 K C -0.145 176.438 176.600 -0.030 0.000 1.098 62 K CA 0.525 56.792 56.287 -0.034 0.000 0.785 62 K CB -1.171 31.313 32.500 -0.026 0.000 1.242 62 K HN 0.177 nan 8.250 nan 0.000 0.491 63 K N 1.129 121.508 120.400 -0.035 0.000 2.117 63 K HA 0.174 4.494 4.320 -0.000 0.000 0.240 63 K C 1.270 177.854 176.600 -0.026 0.000 1.031 63 K CA -0.307 55.963 56.287 -0.029 0.000 0.909 63 K CB 0.862 33.344 32.500 -0.031 0.000 1.097 63 K HN 0.095 nan 8.250 nan 0.000 0.492 64 K N 0.106 120.494 120.400 -0.020 0.000 2.099 64 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 64 K C 0.634 177.224 176.600 -0.018 0.000 1.047 64 K CA 0.667 56.944 56.287 -0.017 0.000 0.963 64 K CB 0.288 32.780 32.500 -0.013 0.000 0.759 64 K HN 0.441 nan 8.250 nan 0.000 0.451 65 S N -1.046 114.644 115.700 -0.016 0.000 2.627 65 S HA 0.217 4.687 4.470 -0.000 0.000 0.283 65 S C 0.765 175.357 174.600 -0.014 0.000 1.127 65 S CA -0.424 57.768 58.200 -0.014 0.000 0.863 65 S CB 1.741 64.936 63.200 -0.008 0.000 1.121 65 S HN 0.092 nan 8.310 nan 0.000 0.479 66 V N 0.987 120.895 119.914 -0.009 0.000 2.970 66 V HA 0.052 4.172 4.120 -0.000 0.000 0.260 66 V C 2.113 178.211 176.094 0.008 0.000 1.100 66 V CA 2.055 64.354 62.300 -0.002 0.000 1.122 66 V CB -1.971 29.856 31.823 0.006 0.000 0.721 66 V HN 0.991 nan 8.190 nan 0.000 0.483 67 T N -2.924 111.631 114.554 0.003 0.000 2.995 67 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 67 T C 0.699 175.399 174.700 0.000 0.000 1.091 67 T CA 0.483 62.584 62.100 0.003 0.000 1.128 67 T CB -0.685 68.183 68.868 0.000 0.000 0.891 67 T HN 0.471 nan 8.240 nan 0.000 0.492 68 D N 2.551 122.950 120.400 -0.002 0.000 2.525 68 D HA 0.403 5.043 4.640 -0.000 0.000 0.235 68 D C 0.308 176.608 176.300 -0.001 0.000 1.137 68 D CA 0.322 54.320 54.000 -0.004 0.000 0.868 68 D CB 0.867 41.662 40.800 -0.008 0.000 1.180 68 D HN 0.570 nan 8.370 nan 0.000 0.465 69 A N 2.045 124.862 122.820 -0.004 0.000 2.351 69 A HA 0.525 4.845 4.320 -0.000 0.000 0.257 69 A C -0.043 177.539 177.584 -0.003 0.000 1.087 69 A CA -0.456 51.577 52.037 -0.007 0.000 0.798 69 A CB 0.674 19.668 19.000 -0.010 0.000 1.033 69 A HN 0.420 nan 8.150 nan 0.000 0.488 70 V N -0.796 119.115 119.914 -0.004 0.000 2.925 70 V HA 0.854 4.974 4.120 -0.000 0.000 0.311 70 V C -0.080 176.010 176.094 -0.006 0.000 1.104 70 V CA -0.100 62.201 62.300 0.003 0.000 0.954 70 V CB 1.205 33.043 31.823 0.025 0.000 1.022 70 V HN 1.270 nan 8.190 nan 0.000 0.427 71 T N -0.288 114.268 114.554 0.004 0.000 2.927 71 T HA 0.434 4.784 4.350 -0.000 0.000 0.281 71 T C 0.710 175.422 174.700 0.020 0.000 0.998 71 T CA 0.091 62.195 62.100 0.005 0.000 1.019 71 T CB 1.785 70.658 68.868 0.009 0.000 1.061 71 T HN 0.820 nan 8.240 nan 0.000 0.518 72 Q N 0.822 120.638 119.800 0.027 0.000 2.124 72 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 72 Q C 2.078 178.110 176.000 0.053 0.000 0.977 72 Q CA 1.971 57.806 55.803 0.054 0.000 0.850 72 Q CB -0.761 28.016 28.738 0.065 0.000 0.901 72 Q HN 0.804 nan 8.270 nan 0.000 0.429 73 N N 0.132 118.855 118.700 0.038 0.000 2.061 73 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 73 N C 1.299 176.829 175.510 0.034 0.000 1.030 73 N CA 1.897 54.967 53.050 0.033 0.000 0.856 73 N CB -0.053 38.448 38.487 0.023 0.000 1.023 73 N HN 0.413 nan 8.380 nan 0.000 0.424 74 E N -0.400 119.819 120.200 0.032 0.000 2.106 74 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 74 E C 1.894 178.520 176.600 0.044 0.000 0.984 74 E CA 0.741 57.158 56.400 0.030 0.000 0.806 74 E CB -0.078 29.635 29.700 0.022 0.000 0.750 74 E HN 0.422 nan 8.360 nan 0.000 0.458 75 L N 1.086 122.348 121.223 0.065 0.000 2.291 75 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 75 L C 1.620 178.547 176.870 0.096 0.000 1.120 75 L CA 0.418 55.318 54.840 0.099 0.000 0.799 75 L CB -0.319 41.825 42.059 0.141 0.000 0.925 75 L HN 0.083 nan 8.230 nan 0.000 0.446 76 N N -0.223 118.523 118.700 0.077 0.000 2.512 76 N HA -0.109 4.630 4.740 -0.000 0.000 0.183 76 N C 1.969 177.513 175.510 0.056 0.000 1.073 76 N CA 1.221 54.312 53.050 0.068 0.000 0.911 76 N CB -0.053 38.468 38.487 0.056 0.000 0.964 76 N HN 0.325 nan 8.380 nan 0.000 0.447 77 S N -0.457 115.272 115.700 0.048 0.000 2.527 77 S HA 0.137 4.607 4.470 -0.000 0.000 0.222 77 S C 0.755 175.377 174.600 0.037 0.000 0.985 77 S CA -0.213 58.009 58.200 0.036 0.000 0.921 77 S CB -0.180 63.035 63.200 0.025 0.000 0.772 77 S HN 0.128 nan 8.310 nan 0.000 0.529 78 I N 3.207 123.806 120.570 0.047 0.000 2.421 78 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 78 I C 1.263 177.416 176.117 0.060 0.000 1.089 78 I CA -0.006 61.322 61.300 0.046 0.000 1.354 78 I CB 0.679 38.708 38.000 0.050 0.000 1.413 78 I HN 0.301 nan 8.210 nan 0.000 0.513 79 D N 6.028 126.457 120.400 0.048 0.000 2.301 79 D HA -0.022 4.618 4.640 -0.000 0.000 0.206 79 D C 0.272 176.615 176.300 0.071 0.000 0.979 79 D CA 0.724 54.758 54.000 0.058 0.000 0.874 79 D CB 0.747 41.569 40.800 0.037 0.000 0.968 79 D HN 0.740 nan 8.370 nan 0.000 0.510 80 Q N 0.040 119.874 119.800 0.058 0.000 2.391 80 Q HA 0.513 4.853 4.340 -0.000 0.000 0.279 80 Q C -1.444 174.599 176.000 0.072 0.000 1.028 80 Q CA -0.815 55.032 55.803 0.072 0.000 0.836 80 Q CB 1.647 30.403 28.738 0.031 0.000 1.414 80 Q HN -0.023 nan 8.270 nan 0.000 0.397 81 I N 3.107 123.747 120.570 0.117 0.000 2.411 81 I HA 0.419 4.589 4.170 -0.000 0.000 0.284 81 I C -0.886 175.327 176.117 0.160 0.000 1.012 81 I CA -0.840 60.534 61.300 0.124 0.000 1.119 81 I CB 1.490 39.599 38.000 0.181 0.000 1.261 81 I HN 0.614 nan 8.210 nan 0.000 0.448 82 I N 6.433 127.073 120.570 0.116 0.000 2.388 82 I HA 0.457 4.627 4.170 -0.000 0.000 0.281 82 I C 0.222 176.427 176.117 0.146 0.000 1.046 82 I CA -0.085 61.304 61.300 0.148 0.000 1.187 82 I CB 1.291 39.299 38.000 0.012 0.000 1.351 82 I HN 0.652 nan 8.210 nan 0.000 0.472 83 A N 6.242 129.180 122.820 0.197 0.000 3.370 83 A HA 0.302 4.622 4.320 -0.000 0.000 0.295 83 A C -0.281 177.382 177.584 0.132 0.000 1.030 83 A CA -0.782 51.343 52.037 0.146 0.000 0.883 83 A CB -0.025 19.064 19.000 0.148 0.000 1.191 83 A HN 0.684 nan 8.150 nan 0.000 0.507 84 N N 0.020 118.816 118.700 0.159 0.000 2.513 84 N HA 0.128 4.868 4.740 -0.000 0.000 0.274 84 N C -0.170 175.370 175.510 0.050 0.000 1.189 84 N CA 0.001 53.096 53.050 0.075 0.000 0.975 84 N CB 0.260 38.807 38.487 0.100 0.000 1.157 84 N HN 0.319 nan 8.380 nan 0.000 0.465 85 N N -0.843 117.864 118.700 0.012 0.000 2.725 85 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 85 N C -0.804 174.717 175.510 0.018 0.000 1.031 85 N CA 1.021 54.075 53.050 0.008 0.000 0.720 85 N CB -1.167 37.325 38.487 0.008 0.000 0.930 85 N HN 0.575 nan 8.380 nan 0.000 0.543 86 S N -0.517 115.198 115.700 0.025 0.000 2.629 86 S HA 0.099 4.569 4.470 -0.000 0.000 0.236 86 S C 0.212 174.831 174.600 0.033 0.000 1.010 86 S CA -0.123 58.099 58.200 0.035 0.000 0.981 86 S CB 0.503 63.738 63.200 0.058 0.000 0.919 86 S HN 0.529 nan 8.310 nan 0.000 0.514 87 D N 1.613 122.024 120.400 0.019 0.000 2.699 87 D HA -0.177 4.463 4.640 -0.000 0.000 0.239 87 D C -0.612 175.702 176.300 0.024 0.000 1.136 87 D CA 0.359 54.368 54.000 0.015 0.000 0.668 87 D CB -1.734 39.075 40.800 0.016 0.000 1.060 87 D HN 0.473 nan 8.370 nan 0.000 0.429 88 I N 0.712 121.294 120.570 0.019 0.000 2.352 88 I HA 0.091 4.261 4.170 -0.000 0.000 0.290 88 I C 1.765 177.870 176.117 -0.020 0.000 1.036 88 I CA -0.334 60.973 61.300 0.012 0.000 1.336 88 I CB 1.174 39.164 38.000 -0.016 0.000 1.407 88 I HN -0.033 nan 8.210 nan 0.000 0.497 89 K N 2.858 123.254 120.400 -0.007 0.000 2.242 89 K HA 0.116 4.436 4.320 -0.000 0.000 0.200 89 K C 0.539 177.118 176.600 -0.034 0.000 1.050 89 K CA 0.440 56.719 56.287 -0.014 0.000 0.981 89 K CB 0.421 32.925 32.500 0.007 0.000 0.795 89 K HN 0.552 nan 8.250 nan 0.000 0.477 90 S N 0.213 115.885 115.700 -0.046 0.000 2.546 90 S HA 0.204 4.673 4.470 -0.000 0.000 0.272 90 S C -0.247 174.246 174.600 -0.177 0.000 1.140 90 S CA -0.916 57.243 58.200 -0.068 0.000 0.920 90 S CB 1.830 65.031 63.200 0.002 0.000 1.083 90 S HN 0.020 nan 8.310 nan 0.000 0.476 91 V N 2.177 121.928 119.914 -0.272 0.000 3.189 91 V HA 0.452 4.572 4.120 -0.000 0.000 0.366 91 V C 0.370 176.465 176.094 0.001 0.000 1.313 91 V CA -0.295 61.697 62.300 -0.512 0.000 1.302 91 V CB -0.731 30.755 31.823 -0.561 0.000 1.260 91 V HN 0.775 nan 8.190 nan 0.000 0.484 92 Q N 1.779 121.647 119.800 0.113 0.000 2.330 92 Q HA 0.468 4.808 4.340 -0.000 0.000 0.279 92 Q C 1.285 177.474 176.000 0.316 0.000 1.024 92 Q CA 1.668 57.576 55.803 0.176 0.000 0.900 92 Q CB 0.560 29.371 28.738 0.121 0.000 1.221 92 Q HN 1.111 nan 8.270 nan 0.000 0.396 93 G N 3.874 112.794 108.800 0.200 0.000 2.232 93 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.226 93 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.226 93 G C 0.713 175.767 174.900 0.257 0.000 0.996 93 G CA 0.156 45.238 45.100 -0.031 0.000 0.626 93 G HN 0.700 nan 8.290 nan 0.000 0.509 94 I N 1.198 122.099 120.570 0.551 0.000 2.916 94 I HA -0.105 4.065 4.170 -0.000 0.000 0.267 94 I C 2.549 178.839 176.117 0.290 0.000 1.263 94 I CA 1.824 63.455 61.300 0.551 0.000 1.471 94 I CB 0.022 38.303 38.000 0.468 0.000 1.089 94 I HN 0.342 nan 8.210 nan 0.000 0.468 95 Q N 0.034 119.936 119.800 0.169 0.000 2.152 95 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 95 Q C 1.103 177.053 176.000 -0.083 0.000 0.985 95 Q CA 1.918 57.707 55.803 -0.025 0.000 0.863 95 Q CB -0.437 28.184 28.738 -0.195 0.000 0.904 95 Q HN 0.599 nan 8.270 nan 0.000 0.422 96 Y N -0.870 119.451 120.300 0.034 0.000 2.471 96 Y HA 0.172 4.722 4.550 -0.000 0.000 0.321 96 Y C -0.220 175.729 175.900 0.081 0.000 1.195 96 Y CA -0.124 57.991 58.100 0.026 0.000 1.272 96 Y CB 0.335 38.770 38.460 -0.041 0.000 1.097 96 Y HN -0.014 nan 8.280 nan 0.000 0.507 97 L N 2.210 123.563 121.223 0.217 0.000 2.581 97 L HA 0.323 4.663 4.340 -0.000 0.000 0.241 97 L C -1.616 175.331 176.870 0.129 0.000 1.265 97 L CA -1.768 53.186 54.840 0.191 0.000 0.954 97 L CB 0.971 43.172 42.059 0.237 0.000 1.269 97 L HN -0.112 nan 8.230 nan 0.000 0.475 98 P HA -0.046 nan 4.420 nan 0.000 0.226 98 P C 0.518 177.861 177.300 0.071 0.000 1.153 98 P CA 0.938 64.078 63.100 0.066 0.000 0.777 98 P CB 0.498 32.227 31.700 0.048 0.000 0.794 99 N N -0.399 118.350 118.700 0.081 0.000 2.280 99 N HA 0.031 4.771 4.740 -0.000 0.000 0.192 99 N C 0.234 175.800 175.510 0.094 0.000 1.109 99 N CA -0.070 53.027 53.050 0.078 0.000 0.855 99 N CB 0.564 39.091 38.487 0.068 0.000 0.974 99 N HN 0.040 nan 8.380 nan 0.000 0.482 100 V N 2.313 122.293 119.914 0.109 0.000 2.529 100 V HA 0.015 4.135 4.120 -0.000 0.000 0.292 100 V C 1.444 177.627 176.094 0.147 0.000 1.028 100 V CA 0.864 63.240 62.300 0.127 0.000 1.074 100 V CB 0.904 32.814 31.823 0.146 0.000 0.958 100 V HN 0.384 nan 8.190 nan 0.000 0.481 101 T N 3.256 117.914 114.554 0.174 0.000 2.978 101 T HA 0.335 4.685 4.350 -0.000 0.000 0.248 101 T C 0.515 175.436 174.700 0.367 0.000 1.018 101 T CA -0.051 62.200 62.100 0.252 0.000 1.026 101 T CB 0.156 69.186 68.868 0.269 0.000 1.032 101 T HN 0.560 nan 8.240 nan 0.000 0.485 102 K N 0.979 121.547 120.400 0.280 0.000 2.376 102 K HA 0.678 4.997 4.320 -0.000 0.000 0.257 102 K C -1.585 175.182 176.600 0.279 0.000 0.939 102 K CA -0.484 55.994 56.287 0.318 0.000 0.809 102 K CB 2.440 35.020 32.500 0.133 0.000 1.121 102 K HN 0.151 nan 8.250 nan 0.000 0.425 103 L N 3.762 125.192 121.223 0.345 0.000 2.349 103 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 103 L C -1.240 175.887 176.870 0.427 0.000 0.996 103 L CA -0.798 54.227 54.840 0.310 0.000 0.825 103 L CB 1.048 43.242 42.059 0.225 0.000 1.243 103 L HN 0.566 nan 8.230 nan 0.000 0.412 104 F N 5.332 125.392 119.950 0.184 0.000 2.359 104 F HA 0.448 4.975 4.527 -0.000 0.000 0.369 104 F C -0.165 175.699 175.800 0.107 0.000 1.084 104 F CA -0.307 57.785 58.000 0.153 0.000 1.096 104 F CB 0.686 39.699 39.000 0.023 0.000 1.335 104 F HN 0.284 nan 8.300 nan 0.000 0.457 105 L N 4.381 125.552 121.223 -0.086 0.000 3.255 105 L HA 0.277 4.617 4.340 -0.000 0.000 0.293 105 L C -0.030 176.748 176.870 -0.154 0.000 1.302 105 L CA -0.468 54.330 54.840 -0.069 0.000 0.977 105 L CB -0.378 41.670 42.059 -0.018 0.000 1.390 105 L HN 0.379 nan 8.230 nan 0.000 0.588 106 N N 1.174 119.677 118.700 -0.330 0.000 2.374 106 N HA 0.169 4.909 4.740 -0.000 0.000 0.241 106 N C 1.234 176.666 175.510 -0.130 0.000 1.262 106 N CA 1.225 54.120 53.050 -0.258 0.000 0.880 106 N CB 0.529 38.787 38.487 -0.382 0.000 1.105 106 N HN 0.369 nan 8.380 nan 0.000 0.438 107 G N 0.402 109.148 108.800 -0.091 0.000 2.356 107 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.296 107 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.296 107 G C 0.011 174.886 174.900 -0.043 0.000 1.022 107 G CA 0.038 45.101 45.100 -0.062 0.000 0.961 107 G HN 0.619 nan 8.290 nan 0.000 0.510 108 N N -0.751 117.924 118.700 -0.041 0.000 2.813 108 N HA 0.426 5.166 4.740 -0.000 0.000 0.320 108 N C 0.698 176.192 175.510 -0.027 0.000 1.315 108 N CA -0.673 52.359 53.050 -0.030 0.000 0.871 108 N CB 0.670 39.136 38.487 -0.035 0.000 1.241 108 N HN 0.153 nan 8.380 nan 0.000 0.602 109 K N 0.817 121.203 120.400 -0.023 0.000 2.681 109 K HA 0.360 4.680 4.320 -0.000 0.000 0.211 109 K C -0.335 176.251 176.600 -0.025 0.000 1.075 109 K CA -0.142 56.134 56.287 -0.019 0.000 1.141 109 K CB -0.059 32.435 32.500 -0.010 0.000 0.896 109 K HN 0.272 nan 8.250 nan 0.000 0.470 110 L N 1.388 122.589 121.223 -0.036 0.000 2.410 110 L HA 0.044 4.384 4.340 -0.000 0.000 0.273 110 L C 1.424 178.277 176.870 -0.028 0.000 1.152 110 L CA 0.254 55.068 54.840 -0.043 0.000 0.855 110 L CB 0.737 42.760 42.059 -0.059 0.000 1.129 110 L HN 0.250 nan 8.230 nan 0.000 0.463 111 T N -2.840 111.700 114.554 -0.024 0.000 3.040 111 T HA 0.182 4.532 4.350 -0.000 0.000 0.266 111 T C 0.007 174.697 174.700 -0.016 0.000 1.005 111 T CA -0.389 61.702 62.100 -0.016 0.000 0.906 111 T CB 0.256 69.118 68.868 -0.010 0.000 1.082 111 T HN 0.606 nan 8.240 nan 0.000 0.531 112 D N 0.841 121.227 120.400 -0.023 0.000 2.717 112 D HA 0.284 4.923 4.640 -0.000 0.000 0.223 112 D C -0.716 175.567 176.300 -0.029 0.000 1.240 112 D CA -0.622 53.365 54.000 -0.021 0.000 0.801 112 D CB 2.226 43.016 40.800 -0.016 0.000 1.556 112 D HN 0.336 nan 8.370 nan 0.000 0.462 113 I N -0.136 120.421 120.570 -0.023 0.000 3.597 113 I HA 0.266 4.436 4.170 -0.000 0.000 0.323 113 I C 1.216 177.323 176.117 -0.016 0.000 1.535 113 I CA -0.672 60.613 61.300 -0.024 0.000 1.028 113 I CB 0.589 38.576 38.000 -0.021 0.000 1.354 113 I HN 0.030 nan 8.210 nan 0.000 0.544 114 K N 1.847 122.238 120.400 -0.014 0.000 2.152 114 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 114 K C -0.719 175.876 176.600 -0.009 0.000 1.048 114 K CA 1.590 57.869 56.287 -0.013 0.000 0.933 114 K CB -0.979 31.513 32.500 -0.013 0.000 0.721 114 K HN 0.371 nan 8.250 nan 0.000 0.447 115 P HA -0.108 nan 4.420 nan 0.000 0.225 115 P C 0.777 178.090 177.300 0.023 0.000 1.148 115 P CA 0.980 64.090 63.100 0.015 0.000 0.779 115 P CB 0.071 31.793 31.700 0.036 0.000 0.780 116 L N -1.678 119.553 121.223 0.014 0.000 2.492 116 L HA 0.057 4.397 4.340 -0.000 0.000 0.223 116 L C 2.266 179.141 176.870 0.008 0.000 1.132 116 L CA 0.493 55.346 54.840 0.022 0.000 0.850 116 L CB -0.887 41.183 42.059 0.017 0.000 0.966 116 L HN -0.044 nan 8.230 nan 0.000 0.454 117 A N 0.285 123.102 122.820 -0.006 0.000 1.986 117 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 117 A C 2.032 179.604 177.584 -0.020 0.000 1.171 117 A CA 1.880 53.906 52.037 -0.019 0.000 0.640 117 A CB -0.513 18.470 19.000 -0.029 0.000 0.811 117 A HN 0.519 nan 8.150 nan 0.000 0.451 118 N N -0.666 118.024 118.700 -0.015 0.000 2.236 118 N HA 0.165 4.905 4.740 -0.000 0.000 0.196 118 N C -0.354 175.154 175.510 -0.003 0.000 1.114 118 N CA -0.140 52.898 53.050 -0.020 0.000 0.859 118 N CB 0.150 38.614 38.487 -0.039 0.000 0.982 118 N HN 0.378 nan 8.380 nan 0.000 0.493 119 L N 2.251 123.483 121.223 0.015 0.000 2.415 119 L HA 0.096 4.436 4.340 -0.000 0.000 0.269 119 L C 1.669 178.556 176.870 0.028 0.000 1.244 119 L CA 0.032 54.893 54.840 0.035 0.000 1.113 119 L CB 0.247 42.343 42.059 0.062 0.000 1.352 119 L HN 0.000 nan 8.230 nan 0.000 0.433 120 K N 1.436 121.847 120.400 0.019 0.000 2.280 120 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 120 K C 1.048 177.659 176.600 0.019 0.000 1.047 120 K CA 0.858 57.151 56.287 0.011 0.000 0.942 120 K CB 0.290 32.793 32.500 0.005 0.000 0.739 120 K HN 0.576 nan 8.250 nan 0.000 0.457 121 N N 0.996 119.719 118.700 0.038 0.000 2.268 121 N HA -0.022 4.718 4.740 -0.000 0.000 0.204 121 N C -0.437 175.117 175.510 0.074 0.000 1.124 121 N CA -0.052 53.030 53.050 0.053 0.000 0.838 121 N CB 0.292 38.819 38.487 0.066 0.000 0.994 121 N HN 0.058 nan 8.380 nan 0.000 0.489 122 L N 0.853 122.114 121.223 0.063 0.000 2.410 122 L HA 0.223 4.563 4.340 -0.000 0.000 0.273 122 L C 1.339 178.229 176.870 0.034 0.000 1.144 122 L CA 0.392 55.285 54.840 0.087 0.000 0.863 122 L CB 0.848 42.950 42.059 0.071 0.000 1.140 122 L HN 0.076 nan 8.230 nan 0.000 0.463 123 G N 4.706 113.558 108.800 0.087 0.000 2.768 123 G HA2 0.042 4.002 3.960 -0.000 0.000 0.201 123 G HA3 0.042 4.002 3.960 -0.000 0.000 0.201 123 G C -0.182 174.454 174.900 -0.439 0.000 1.089 123 G CA -0.213 44.740 45.100 -0.244 0.000 0.787 123 G HN 0.525 nan 8.290 nan 0.000 0.547 124 W N 0.390 121.732 121.300 0.070 0.000 2.538 124 W HA 0.652 5.312 4.660 -0.000 0.000 0.322 124 W C -1.521 175.024 176.519 0.042 0.000 1.028 124 W CA -0.881 56.503 57.345 0.065 0.000 1.228 124 W CB 2.006 31.633 29.460 0.279 0.000 1.356 124 W HN -0.099 nan 8.180 nan 0.000 0.452 125 L N 4.637 125.853 121.223 -0.013 0.000 2.372 125 L HA 0.580 4.920 4.340 -0.000 0.000 0.273 125 L C -1.724 175.015 176.870 -0.219 0.000 0.989 125 L CA -0.671 54.166 54.840 -0.005 0.000 0.841 125 L CB 0.639 42.684 42.059 -0.023 0.000 1.225 125 L HN 0.150 nan 8.230 nan 0.000 0.414 126 F N 6.006 126.008 119.950 0.087 0.000 2.426 126 F HA 0.530 5.057 4.527 -0.000 0.000 0.348 126 F C 0.389 176.103 175.800 -0.144 0.000 1.124 126 F CA -0.364 57.607 58.000 -0.049 0.000 1.008 126 F CB 1.495 40.396 39.000 -0.165 0.000 1.139 126 F HN 0.296 nan 8.300 nan 0.000 0.452 127 L N 2.690 123.926 121.223 0.022 0.000 3.393 127 L HA 0.245 4.585 4.340 -0.000 0.000 0.319 127 L C -0.671 176.187 176.870 -0.019 0.000 1.309 127 L CA -0.356 54.471 54.840 -0.021 0.000 0.962 127 L CB 0.065 42.115 42.059 -0.015 0.000 1.391 127 L HN 0.442 nan 8.230 nan 0.000 0.607 128 D N 1.833 122.219 120.400 -0.022 0.000 2.423 128 D HA 0.028 4.668 4.640 -0.000 0.000 0.238 128 D C 0.687 176.980 176.300 -0.012 0.000 1.142 128 D CA 0.510 54.512 54.000 0.003 0.000 0.884 128 D CB 0.546 41.345 40.800 -0.001 0.000 1.199 128 D HN 0.189 nan 8.370 nan 0.000 0.438 129 E N -0.315 119.908 120.200 0.037 0.000 2.389 129 E HA -0.224 4.126 4.350 -0.000 0.000 0.243 129 E C -0.093 176.501 176.600 -0.009 0.000 1.154 129 E CA 0.357 56.763 56.400 0.010 0.000 0.723 129 E CB -1.106 28.559 29.700 -0.060 0.000 1.261 129 E HN 0.402 nan 8.360 nan 0.000 0.390 130 N N 0.289 118.989 118.700 0.001 0.000 2.938 130 N HA 0.351 5.091 4.740 -0.000 0.000 0.335 130 N C 0.182 175.695 175.510 0.004 0.000 1.358 130 N CA -0.558 52.487 53.050 -0.008 0.000 0.812 130 N CB 0.695 39.170 38.487 -0.020 0.000 1.233 130 N HN -0.000 nan 8.380 nan 0.000 0.593 131 K N 0.771 121.170 120.400 -0.003 0.000 3.202 131 K HA 0.341 4.660 4.320 -0.000 0.000 0.206 131 K C -1.008 175.590 176.600 -0.003 0.000 1.142 131 K CA -0.132 56.156 56.287 0.002 0.000 0.979 131 K CB 0.896 33.396 32.500 0.001 0.000 0.863 131 K HN 0.114 nan 8.250 nan 0.000 0.479 132 V N 2.109 122.021 119.914 -0.004 0.000 2.368 132 V HA 0.150 4.270 4.120 -0.000 0.000 0.266 132 V C 0.714 176.806 176.094 -0.004 0.000 1.045 132 V CA -0.137 62.158 62.300 -0.007 0.000 0.899 132 V CB 0.939 32.755 31.823 -0.012 0.000 1.006 132 V HN 0.399 nan 8.190 nan 0.000 0.470 133 K N 1.738 122.136 120.400 -0.004 0.000 2.380 133 K HA 0.169 4.489 4.320 -0.000 0.000 0.198 133 K C 0.090 176.689 176.600 -0.002 0.000 1.070 133 K CA -0.176 56.109 56.287 -0.003 0.000 1.040 133 K CB 0.573 33.072 32.500 -0.002 0.000 0.903 133 K HN 0.509 nan 8.250 nan 0.000 0.549 134 D N 1.849 122.247 120.400 -0.003 0.000 2.483 134 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 134 D C 0.632 176.932 176.300 0.000 0.000 1.173 134 D CA 0.007 54.007 54.000 -0.001 0.000 0.964 134 D CB 0.329 41.127 40.800 -0.004 0.000 1.046 134 D HN 0.031 nan 8.370 nan 0.000 0.517 135 L N 1.384 122.611 121.223 0.007 0.000 2.554 135 L HA -0.001 4.339 4.340 -0.000 0.000 0.226 135 L C 1.976 178.863 176.870 0.028 0.000 1.137 135 L CA 0.043 54.891 54.840 0.013 0.000 0.863 135 L CB -0.178 41.890 42.059 0.014 0.000 0.985 135 L HN 0.213 nan 8.230 nan 0.000 0.451 136 S N 0.062 115.776 115.700 0.025 0.000 2.400 136 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 136 S C 1.956 176.539 174.600 -0.028 0.000 1.025 136 S CA 1.569 59.779 58.200 0.015 0.000 0.993 136 S CB -0.205 62.997 63.200 0.003 0.000 0.808 136 S HN 0.432 nan 8.310 nan 0.000 0.478 137 S N 1.222 116.910 115.700 -0.021 0.000 2.603 137 S HA 0.232 4.702 4.470 -0.000 0.000 0.229 137 S C 1.136 175.717 174.600 -0.031 0.000 0.972 137 S CA 0.351 58.532 58.200 -0.031 0.000 0.935 137 S CB -0.232 62.955 63.200 -0.021 0.000 0.769 137 S HN 0.409 nan 8.310 nan 0.000 0.536 138 L N 1.122 122.332 121.223 -0.023 0.000 2.640 138 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 138 L C 2.171 179.027 176.870 -0.022 0.000 1.123 138 L CA 0.067 54.897 54.840 -0.017 0.000 0.900 138 L CB -0.101 41.955 42.059 -0.005 0.000 1.146 138 L HN 0.333 nan 8.230 nan 0.000 0.484 139 K N -0.415 119.946 120.400 -0.064 0.000 2.209 139 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 139 K C 0.394 176.946 176.600 -0.080 0.000 1.048 139 K CA 1.725 57.946 56.287 -0.110 0.000 0.940 139 K CB -0.180 32.032 32.500 -0.480 0.000 0.729 139 K HN 0.227 nan 8.250 nan 0.000 0.451 140 D N 0.990 121.347 120.400 -0.072 0.000 2.339 140 D HA 0.109 4.749 4.640 -0.000 0.000 0.217 140 D C -0.130 176.152 176.300 -0.030 0.000 1.050 140 D CA 0.147 54.116 54.000 -0.051 0.000 0.856 140 D CB 0.214 40.983 40.800 -0.053 0.000 0.922 140 D HN 0.113 nan 8.370 nan 0.000 0.518 141 L N 1.442 122.649 121.223 -0.026 0.000 2.395 141 L HA 0.179 4.519 4.340 -0.000 0.000 0.268 141 L C 0.981 177.834 176.870 -0.029 0.000 1.223 141 L CA -0.142 54.684 54.840 -0.023 0.000 1.093 141 L CB 0.246 42.291 42.059 -0.023 0.000 1.349 141 L HN -0.157 nan 8.230 nan 0.000 0.427 142 K N 1.278 121.663 120.400 -0.025 0.000 2.487 142 K HA 0.046 4.365 4.320 -0.000 0.000 0.192 142 K C 0.992 177.567 176.600 -0.042 0.000 1.027 142 K CA 0.489 56.759 56.287 -0.028 0.000 1.054 142 K CB 0.242 32.731 32.500 -0.019 0.000 0.824 142 K HN 0.468 nan 8.250 nan 0.000 0.510 143 K N 0.327 120.696 120.400 -0.050 0.000 2.374 143 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 143 K C 0.056 176.576 176.600 -0.133 0.000 1.040 143 K CA -0.390 55.853 56.287 -0.073 0.000 1.085 143 K CB 0.385 32.859 32.500 -0.042 0.000 0.873 143 K HN -0.091 nan 8.250 nan 0.000 0.539 144 L N 2.416 123.563 121.223 -0.126 0.000 2.433 144 L HA 0.016 4.356 4.340 -0.000 0.000 0.275 144 L C 0.837 177.569 176.870 -0.230 0.000 1.128 144 L CA 0.582 55.313 54.840 -0.181 0.000 0.875 144 L CB 0.492 42.480 42.059 -0.119 0.000 1.171 144 L HN -0.083 nan 8.230 nan 0.000 0.463 145 K N 1.952 122.128 120.400 -0.372 0.000 2.262 145 K HA 0.207 4.527 4.320 -0.000 0.000 0.200 145 K C 0.277 176.697 176.600 -0.301 0.000 1.058 145 K CA 0.259 56.342 56.287 -0.339 0.000 0.974 145 K CB 0.362 32.606 32.500 -0.426 0.000 0.910 145 K HN 0.525 nan 8.250 nan 0.000 0.484 146 S N 1.244 116.701 115.700 -0.405 0.000 2.596 146 S HA 0.505 4.975 4.470 -0.000 0.000 0.318 146 S C -1.488 172.944 174.600 -0.280 0.000 1.097 146 S CA -0.719 57.339 58.200 -0.237 0.000 1.080 146 S CB 0.401 63.547 63.200 -0.089 0.000 0.991 146 S HN 0.130 nan 8.310 nan 0.000 0.471 147 L N 4.609 125.720 121.223 -0.187 0.000 2.385 147 L HA 0.777 5.117 4.340 -0.000 0.000 0.273 147 L C -0.675 176.150 176.870 -0.075 0.000 0.990 147 L CA 0.072 54.796 54.840 -0.192 0.000 0.821 147 L CB 2.073 44.062 42.059 -0.117 0.000 1.279 147 L HN 0.566 nan 8.230 nan 0.000 0.412 148 S N 5.083 120.694 115.700 -0.148 0.000 2.605 148 S HA 0.707 5.177 4.470 -0.000 0.000 0.308 148 S C -0.487 174.134 174.600 0.036 0.000 1.113 148 S CA -0.438 57.792 58.200 0.050 0.000 1.049 148 S CB 0.637 63.897 63.200 0.100 0.000 1.001 148 S HN 0.697 nan 8.310 nan 0.000 0.480 149 L N 4.056 125.317 121.223 0.065 0.000 3.313 149 L HA 0.358 4.698 4.340 -0.000 0.000 0.320 149 L C 0.044 176.939 176.870 0.041 0.000 1.304 149 L CA -0.200 54.660 54.840 0.034 0.000 0.920 149 L CB 0.602 42.669 42.059 0.012 0.000 1.357 149 L HN 0.583 nan 8.230 nan 0.000 0.602 150 E N 0.029 120.268 120.200 0.065 0.000 2.366 150 E HA 0.136 4.486 4.350 -0.000 0.000 0.266 150 E C -0.210 176.455 176.600 0.108 0.000 1.051 150 E CA -0.446 55.988 56.400 0.057 0.000 0.884 150 E CB 0.367 30.117 29.700 0.085 0.000 1.006 150 E HN 0.164 nan 8.360 nan 0.000 0.417 151 H N 1.874 120.943 119.070 -0.003 0.000 2.750 151 H HA -0.141 4.415 4.556 -0.000 0.000 0.327 151 H C -0.178 175.143 175.328 -0.010 0.000 1.199 151 H CA 0.312 56.355 56.048 -0.008 0.000 1.149 151 H CB -1.144 28.611 29.762 -0.012 0.000 1.543 151 H HN 0.601 nan 8.280 nan 0.000 0.427 152 N N -0.236 118.496 118.700 0.053 0.000 2.159 152 N HA 0.101 4.841 4.740 -0.000 0.000 0.217 152 N C 1.468 176.988 175.510 0.017 0.000 1.223 152 N CA 0.723 53.793 53.050 0.033 0.000 0.896 152 N CB 1.235 39.732 38.487 0.017 0.000 1.064 152 N HN 0.636 nan 8.380 nan 0.000 0.518 153 G N 1.959 110.763 108.800 0.007 0.000 2.153 153 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 153 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 153 G C 0.113 175.007 174.900 -0.009 0.000 0.994 153 G CA -0.097 45.002 45.100 -0.001 0.000 0.698 153 G HN 0.304 nan 8.290 nan 0.000 0.521 154 I N 1.692 122.253 120.570 -0.015 0.000 2.533 154 I HA 0.223 4.392 4.170 -0.000 0.000 0.284 154 I C 1.676 177.781 176.117 -0.019 0.000 1.109 154 I CA 0.700 61.991 61.300 -0.015 0.000 1.412 154 I CB 1.215 39.205 38.000 -0.016 0.000 1.396 154 I HN 0.282 nan 8.210 nan 0.000 0.543 155 S N 2.259 117.951 115.700 -0.014 0.000 2.539 155 S HA 0.097 4.567 4.470 -0.000 0.000 0.226 155 S C 0.261 174.852 174.600 -0.013 0.000 1.054 155 S CA -0.370 57.822 58.200 -0.014 0.000 0.910 155 S CB 0.185 63.380 63.200 -0.008 0.000 0.818 155 S HN 0.656 nan 8.310 nan 0.000 0.490 156 D N 1.709 122.102 120.400 -0.011 0.000 2.381 156 D HA 0.417 5.057 4.640 -0.000 0.000 0.235 156 D C 0.397 176.689 176.300 -0.013 0.000 1.068 156 D CA -0.717 53.276 54.000 -0.011 0.000 0.832 156 D CB 1.067 41.863 40.800 -0.007 0.000 1.101 156 D HN 0.431 nan 8.370 nan 0.000 0.515 157 I N 0.339 120.898 120.570 -0.019 0.000 3.936 157 I HA 0.338 4.508 4.170 -0.000 0.000 0.330 157 I C 0.503 176.603 176.117 -0.029 0.000 1.509 157 I CA -0.506 60.780 61.300 -0.022 0.000 1.126 157 I CB 0.122 38.105 38.000 -0.028 0.000 1.115 157 I HN 0.018 nan 8.210 nan 0.000 0.424 158 N N 2.747 121.430 118.700 -0.027 0.000 2.272 158 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 158 N C 2.022 177.502 175.510 -0.050 0.000 1.014 158 N CA 1.621 54.646 53.050 -0.042 0.000 0.870 158 N CB -0.418 38.049 38.487 -0.033 0.000 0.975 158 N HN 0.620 nan 8.380 nan 0.000 0.433 159 G N 0.662 109.460 108.800 -0.004 0.000 2.462 159 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 159 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 159 G C 1.297 176.217 174.900 0.035 0.000 1.121 159 G CA 0.311 45.444 45.100 0.055 0.000 0.758 159 G HN 0.314 nan 8.290 nan 0.000 0.559 160 L N 0.469 121.677 121.223 -0.024 0.000 2.551 160 L HA 0.025 4.365 4.340 -0.000 0.000 0.228 160 L C 2.682 179.500 176.870 -0.087 0.000 1.153 160 L CA -0.121 54.696 54.840 -0.038 0.000 0.851 160 L CB -0.290 41.742 42.059 -0.045 0.000 0.959 160 L HN 0.161 nan 8.230 nan 0.000 0.451 161 V N 0.066 119.871 119.914 -0.182 0.000 2.469 161 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 161 V C 2.344 178.281 176.094 -0.261 0.000 1.064 161 V CA 1.810 63.953 62.300 -0.262 0.000 1.066 161 V CB -0.534 31.063 31.823 -0.376 0.000 0.667 161 V HN 0.545 nan 8.190 nan 0.000 0.461 162 H N -0.490 118.562 119.070 -0.031 0.000 2.556 162 H HA 0.197 4.753 4.556 -0.000 0.000 0.268 162 H C 0.814 176.119 175.328 -0.037 0.000 0.996 162 H CA 0.578 56.608 56.048 -0.031 0.000 1.157 162 H CB 0.048 29.794 29.762 -0.028 0.000 1.355 162 H HN 0.384 nan 8.280 nan 0.000 0.597 163 L N 2.658 123.900 121.223 0.032 0.000 2.935 163 L HA 0.187 4.527 4.340 -0.000 0.000 0.243 163 L C -1.581 175.268 176.870 -0.035 0.000 1.313 163 L CA -1.174 53.663 54.840 -0.005 0.000 0.969 163 L CB 1.138 43.187 42.059 -0.018 0.000 1.320 163 L HN -0.068 nan 8.230 nan 0.000 0.511 164 P HA -0.166 nan 4.420 nan 0.000 0.233 164 P C 1.085 178.357 177.300 -0.047 0.000 1.167 164 P CA 0.776 63.850 63.100 -0.043 0.000 0.770 164 P CB 0.262 31.940 31.700 -0.037 0.000 0.837 165 Q N -0.065 119.706 119.800 -0.049 0.000 2.444 165 Q HA 0.030 4.370 4.340 -0.000 0.000 0.206 165 Q C 0.690 176.643 176.000 -0.078 0.000 0.948 165 Q CA 0.067 55.835 55.803 -0.059 0.000 0.946 165 Q CB -1.001 27.702 28.738 -0.058 0.000 1.027 165 Q HN 0.302 nan 8.270 nan 0.000 0.513 166 L N 1.867 123.041 121.223 -0.082 0.000 2.525 166 L HA -0.027 4.313 4.340 -0.000 0.000 0.278 166 L C 1.222 178.036 176.870 -0.094 0.000 1.218 166 L CA 0.450 55.229 54.840 -0.101 0.000 0.878 166 L CB 0.442 42.442 42.059 -0.098 0.000 1.127 166 L HN 0.207 nan 8.230 nan 0.000 0.492 167 E N 0.391 120.530 120.200 -0.102 0.000 2.399 167 E HA 0.123 4.473 4.350 -0.000 0.000 0.205 167 E C -0.285 176.269 176.600 -0.075 0.000 0.906 167 E CA 0.075 56.430 56.400 -0.075 0.000 0.998 167 E CB 0.840 30.505 29.700 -0.058 0.000 1.002 167 E HN 0.517 nan 8.360 nan 0.000 0.501 168 S N 1.144 116.786 115.700 -0.098 0.000 2.672 168 S HA 0.440 4.910 4.470 -0.000 0.000 0.291 168 S C -1.476 172.977 174.600 -0.245 0.000 1.145 168 S CA -0.641 57.461 58.200 -0.163 0.000 1.013 168 S CB 1.751 64.967 63.200 0.027 0.000 1.017 168 S HN 0.078 nan 8.310 nan 0.000 0.487 169 L N 4.229 125.211 121.223 -0.402 0.000 2.404 169 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 169 L C -2.108 174.523 176.870 -0.398 0.000 0.980 169 L CA -0.404 54.269 54.840 -0.279 0.000 0.836 169 L CB 0.654 42.616 42.059 -0.161 0.000 1.238 169 L HN 0.638 nan 8.230 nan 0.000 0.408 170 Y N 6.013 126.309 120.300 -0.006 0.000 2.334 170 Y HA 0.526 5.076 4.550 -0.000 0.000 0.336 170 Y C 0.402 176.295 175.900 -0.012 0.000 0.960 170 Y CA -0.575 57.530 58.100 0.009 0.000 1.164 170 Y CB 1.457 39.940 38.460 0.039 0.000 1.155 170 Y HN 0.485 nan 8.280 nan 0.000 0.478 171 L N 3.118 124.393 121.223 0.086 0.000 3.267 171 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 171 L C 1.120 177.988 176.870 -0.004 0.000 1.260 171 L CA -0.362 54.494 54.840 0.028 0.000 1.034 171 L CB 0.473 42.527 42.059 -0.008 0.000 1.413 171 L HN 0.819 nan 8.230 nan 0.000 0.594 172 G N -0.492 108.316 108.800 0.013 0.000 2.554 172 G HA2 0.078 4.038 3.960 -0.000 0.000 0.238 172 G HA3 0.078 4.038 3.960 -0.000 0.000 0.238 172 G C 0.266 175.085 174.900 -0.135 0.000 1.259 172 G CA 0.061 45.135 45.100 -0.044 0.000 0.843 172 G HN 0.622 nan 8.290 nan 0.000 0.582 173 N N 0.283 118.860 118.700 -0.205 0.000 2.727 173 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 173 N C -0.080 175.229 175.510 -0.334 0.000 1.040 173 N CA 1.045 53.860 53.050 -0.392 0.000 0.712 173 N CB -0.804 37.137 38.487 -0.909 0.000 0.912 173 N HN 0.556 nan 8.380 nan 0.000 0.545 174 N N -0.016 118.578 118.700 -0.177 0.000 3.294 174 N HA 0.391 5.131 4.740 -0.000 0.000 0.355 174 N C -0.086 175.374 175.510 -0.083 0.000 1.497 174 N CA -0.573 52.410 53.050 -0.111 0.000 0.707 174 N CB 0.767 39.210 38.487 -0.074 0.000 1.732 174 N HN 0.077 nan 8.380 nan 0.000 0.640 175 K N 0.699 121.067 120.400 -0.053 0.000 2.896 175 K HA 0.461 4.781 4.320 -0.000 0.000 0.210 175 K C -0.417 176.164 176.600 -0.032 0.000 1.116 175 K CA -0.108 56.157 56.287 -0.038 0.000 1.050 175 K CB 0.206 32.694 32.500 -0.020 0.000 0.812 175 K HN 0.370 nan 8.250 nan 0.000 0.462 176 I N 0.831 121.375 120.570 -0.043 0.000 2.496 176 I HA -0.031 4.139 4.170 -0.000 0.000 0.285 176 I C 1.063 177.160 176.117 -0.033 0.000 1.080 176 I CA 0.357 61.635 61.300 -0.036 0.000 1.404 176 I CB 1.404 39.379 38.000 -0.041 0.000 1.403 176 I HN 0.171 nan 8.210 nan 0.000 0.539 177 T N 2.182 116.726 114.554 -0.016 0.000 3.071 177 T HA 0.015 4.364 4.350 -0.000 0.000 0.239 177 T C 0.182 174.878 174.700 -0.007 0.000 0.997 177 T CA 0.271 62.369 62.100 -0.002 0.000 1.134 177 T CB 0.053 68.931 68.868 0.016 0.000 0.928 177 T HN 0.545 nan 8.240 nan 0.000 0.453 178 D N 1.904 122.297 120.400 -0.012 0.000 2.373 178 D HA 0.250 4.890 4.640 -0.000 0.000 0.227 178 D C 0.469 176.755 176.300 -0.024 0.000 1.091 178 D CA -0.660 53.331 54.000 -0.015 0.000 0.840 178 D CB 0.495 41.288 40.800 -0.013 0.000 1.060 178 D HN 0.405 nan 8.370 nan 0.000 0.502 179 I N 0.793 121.347 120.570 -0.028 0.000 3.889 179 I HA 0.183 4.353 4.170 -0.000 0.000 0.332 179 I C 0.907 177.002 176.117 -0.036 0.000 1.493 179 I CA -0.471 60.809 61.300 -0.035 0.000 1.158 179 I CB 0.142 38.120 38.000 -0.038 0.000 1.117 179 I HN 0.065 nan 8.210 nan 0.000 0.411 180 T N 1.150 115.684 114.554 -0.033 0.000 2.653 180 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 180 T C 1.941 176.616 174.700 -0.042 0.000 1.035 180 T CA 2.136 64.215 62.100 -0.035 0.000 1.154 180 T CB -0.280 68.570 68.868 -0.031 0.000 0.862 180 T HN 0.414 nan 8.240 nan 0.000 0.441 181 V N 1.198 121.083 119.914 -0.047 0.000 2.568 181 V HA -0.087 4.033 4.120 -0.000 0.000 0.253 181 V C 2.159 178.217 176.094 -0.059 0.000 1.072 181 V CA 1.397 63.662 62.300 -0.059 0.000 1.084 181 V CB -0.544 31.239 31.823 -0.066 0.000 0.676 181 V HN 0.515 nan 8.190 nan 0.000 0.469 182 L N 0.644 121.835 121.223 -0.054 0.000 2.362 182 L HA -0.104 4.236 4.340 -0.000 0.000 0.219 182 L C 2.634 179.472 176.870 -0.053 0.000 1.134 182 L CA 1.481 56.289 54.840 -0.055 0.000 0.807 182 L CB -0.633 41.394 42.059 -0.053 0.000 0.927 182 L HN 0.611 nan 8.230 nan 0.000 0.447 183 S N -0.127 115.544 115.700 -0.049 0.000 2.442 183 S HA -0.185 4.285 4.470 -0.000 0.000 0.236 183 S C 1.884 176.456 174.600 -0.046 0.000 1.007 183 S CA 0.729 58.902 58.200 -0.045 0.000 0.965 183 S CB -0.287 62.889 63.200 -0.040 0.000 0.773 183 S HN 0.457 nan 8.310 nan 0.000 0.504 184 R N -0.131 120.338 120.500 -0.052 0.000 2.317 184 R HA 0.297 4.637 4.340 -0.000 0.000 0.208 184 R C -0.608 175.660 176.300 -0.053 0.000 0.914 184 R CA -0.026 56.042 56.100 -0.053 0.000 1.060 184 R CB -0.052 30.210 30.300 -0.063 0.000 1.015 184 R HN 0.299 nan 8.270 nan 0.000 0.498 185 L N 1.273 122.464 121.223 -0.054 0.000 2.701 185 L HA 0.109 4.449 4.340 -0.000 0.000 0.237 185 L C 1.189 178.028 176.870 -0.052 0.000 1.204 185 L CA 0.316 55.123 54.840 -0.056 0.000 1.109 185 L CB 0.739 42.761 42.059 -0.063 0.000 1.409 185 L HN 0.030 nan 8.230 nan 0.000 0.428 186 T N -4.164 110.362 114.554 -0.045 0.000 3.148 186 T HA 0.009 4.359 4.350 -0.000 0.000 0.253 186 T C 1.395 176.072 174.700 -0.039 0.000 1.134 186 T CA 0.457 62.532 62.100 -0.040 0.000 1.051 186 T CB -0.110 68.737 68.868 -0.035 0.000 0.959 186 T HN 0.303 nan 8.240 nan 0.000 0.525 187 K N 0.259 120.633 120.400 -0.043 0.000 2.367 187 K HA 0.361 4.680 4.320 -0.000 0.000 0.194 187 K C 0.236 176.809 176.600 -0.045 0.000 1.027 187 K CA -0.234 56.028 56.287 -0.041 0.000 1.075 187 K CB 0.135 32.609 32.500 -0.043 0.000 0.845 187 K HN 0.367 nan 8.250 nan 0.000 0.529 188 L N 2.489 123.679 121.223 -0.054 0.000 2.559 188 L HA -0.091 4.249 4.340 -0.000 0.000 0.274 188 L C 0.740 177.581 176.870 -0.049 0.000 1.205 188 L CA 0.209 55.011 54.840 -0.063 0.000 0.907 188 L CB 0.354 42.368 42.059 -0.075 0.000 1.153 188 L HN 0.310 nan 8.230 nan 0.000 0.490 189 D N -1.112 119.263 120.400 -0.042 0.000 2.449 189 D HA 0.042 4.682 4.640 -0.000 0.000 0.210 189 D C 0.051 176.338 176.300 -0.022 0.000 1.094 189 D CA -0.035 53.951 54.000 -0.023 0.000 0.846 189 D CB 0.616 41.417 40.800 0.001 0.000 1.003 189 D HN 0.335 nan 8.370 nan 0.000 0.504 190 T N 0.472 114.993 114.554 -0.054 0.000 2.928 190 T HA 0.517 4.867 4.350 -0.000 0.000 0.296 190 T C -1.803 172.794 174.700 -0.173 0.000 1.000 190 T CA -0.613 61.447 62.100 -0.066 0.000 0.989 190 T CB 1.888 70.737 68.868 -0.031 0.000 1.005 190 T HN 0.059 nan 8.240 nan 0.000 0.442 191 L N 3.136 124.305 121.223 -0.090 0.000 2.441 191 L HA 0.713 5.053 4.340 -0.000 0.000 0.270 191 L C -0.582 176.325 176.870 0.061 0.000 0.973 191 L CA -0.234 54.547 54.840 -0.098 0.000 0.842 191 L CB 1.981 43.995 42.059 -0.074 0.000 1.239 191 L HN 0.598 nan 8.230 nan 0.000 0.406 192 S N 5.235 120.949 115.700 0.023 0.000 2.429 192 S HA 0.679 5.149 4.470 -0.000 0.000 0.302 192 S C -0.004 174.633 174.600 0.062 0.000 1.115 192 S CA -0.405 57.886 58.200 0.150 0.000 1.095 192 S CB 0.491 63.779 63.200 0.146 0.000 0.987 192 S HN 0.706 nan 8.310 nan 0.000 0.474 193 L N 4.368 125.626 121.223 0.058 0.000 3.431 193 L HA 0.299 4.639 4.340 -0.000 0.000 0.316 193 L C 0.674 177.527 176.870 -0.029 0.000 1.305 193 L CA -0.319 54.519 54.840 -0.003 0.000 0.995 193 L CB 0.279 42.325 42.059 -0.022 0.000 1.411 193 L HN 0.715 nan 8.230 nan 0.000 0.610 194 E N -0.440 119.750 120.200 -0.015 0.000 2.408 194 E HA -0.002 4.348 4.350 -0.000 0.000 0.259 194 E C -0.693 175.848 176.600 -0.099 0.000 1.110 194 E CA -0.309 56.052 56.400 -0.064 0.000 0.929 194 E CB 0.431 30.103 29.700 -0.048 0.000 0.971 194 E HN 0.180 nan 8.360 nan 0.000 0.438 195 D N 0.930 121.253 120.400 -0.128 0.000 2.737 195 D HA -0.168 4.472 4.640 -0.000 0.000 0.238 195 D C -0.808 175.410 176.300 -0.138 0.000 1.157 195 D CA 0.822 54.745 54.000 -0.129 0.000 0.694 195 D CB -0.812 39.923 40.800 -0.109 0.000 1.021 195 D HN 0.431 nan 8.370 nan 0.000 0.420 196 N N -0.172 118.435 118.700 -0.155 0.000 3.294 196 N HA 0.375 5.115 4.740 -0.000 0.000 0.355 196 N C -0.007 175.373 175.510 -0.216 0.000 1.497 196 N CA -0.524 52.438 53.050 -0.145 0.000 0.707 196 N CB 0.778 39.197 38.487 -0.113 0.000 1.732 196 N HN 0.055 nan 8.380 nan 0.000 0.640 197 Q N 0.676 120.371 119.800 -0.175 0.000 2.211 197 Q HA 0.451 4.791 4.340 -0.000 0.000 0.301 197 Q C -0.501 175.429 176.000 -0.116 0.000 0.884 197 Q CA -0.095 55.583 55.803 -0.208 0.000 1.115 197 Q CB 0.496 29.239 28.738 0.008 0.000 1.217 197 Q HN 0.406 nan 8.270 nan 0.000 0.451 198 I N 0.909 121.382 120.570 -0.161 0.000 2.474 198 I HA 0.029 4.199 4.170 -0.000 0.000 0.287 198 I C 1.163 177.274 176.117 -0.011 0.000 1.048 198 I CA 0.188 61.450 61.300 -0.063 0.000 1.383 198 I CB 1.367 39.325 38.000 -0.071 0.000 1.412 198 I HN 0.239 nan 8.210 nan 0.000 0.531 199 S N 1.957 117.682 115.700 0.042 0.000 2.727 199 S HA 0.077 4.547 4.470 -0.000 0.000 0.249 199 S C 0.233 174.853 174.600 0.033 0.000 1.079 199 S CA -0.336 57.908 58.200 0.073 0.000 0.912 199 S CB 0.217 63.484 63.200 0.112 0.000 0.861 199 S HN 0.634 nan 8.310 nan 0.000 0.484 200 D N 2.388 122.797 120.400 0.015 0.000 2.380 200 D HA 0.349 4.989 4.640 -0.000 0.000 0.230 200 D C 0.749 177.037 176.300 -0.019 0.000 1.154 200 D CA -0.613 53.386 54.000 -0.003 0.000 0.859 200 D CB 0.781 41.580 40.800 -0.002 0.000 1.045 200 D HN 0.564 nan 8.370 nan 0.000 0.495 201 I N 1.011 121.562 120.570 -0.031 0.000 3.904 201 I HA 0.125 4.295 4.170 -0.000 0.000 0.333 201 I C 1.099 177.188 176.117 -0.046 0.000 1.361 201 I CA -0.408 60.866 61.300 -0.045 0.000 1.116 201 I CB 0.433 38.396 38.000 -0.062 0.000 1.028 201 I HN 0.079 nan 8.210 nan 0.000 0.398 202 V N 2.321 122.212 119.914 -0.038 0.000 2.490 202 V HA -0.101 4.019 4.120 -0.000 0.000 0.250 202 V C 0.001 176.073 176.094 -0.037 0.000 1.061 202 V CA 2.010 64.287 62.300 -0.037 0.000 1.064 202 V CB -1.740 30.066 31.823 -0.029 0.000 0.670 202 V HN 0.416 nan 8.190 nan 0.000 0.461 203 P HA -0.123 nan 4.420 nan 0.000 0.221 203 P C 1.625 178.900 177.300 -0.042 0.000 1.145 203 P CA 1.232 64.309 63.100 -0.037 0.000 0.795 203 P CB -0.094 31.584 31.700 -0.037 0.000 0.775 204 L N -1.794 119.402 121.223 -0.046 0.000 2.395 204 L HA 0.003 4.343 4.340 -0.000 0.000 0.218 204 L C 2.351 179.193 176.870 -0.048 0.000 1.130 204 L CA 0.653 55.463 54.840 -0.050 0.000 0.826 204 L CB -1.017 41.008 42.059 -0.056 0.000 0.941 204 L HN -0.042 nan 8.230 nan 0.000 0.451 205 A N 0.943 123.737 122.820 -0.045 0.000 1.958 205 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 205 A C 2.160 179.722 177.584 -0.038 0.000 1.178 205 A CA 1.989 54.001 52.037 -0.042 0.000 0.642 205 A CB -0.981 17.997 19.000 -0.037 0.000 0.816 205 A HN 0.454 nan 8.150 nan 0.000 0.453 206 G N -1.276 107.502 108.800 -0.036 0.000 3.233 206 G HA2 0.402 4.362 3.960 -0.000 0.000 0.227 206 G HA3 0.402 4.362 3.960 -0.000 0.000 0.227 206 G C 0.392 175.271 174.900 -0.035 0.000 1.175 206 G CA -0.278 44.802 45.100 -0.033 0.000 0.781 206 G HN 0.377 nan 8.290 nan 0.000 0.542 207 L N 2.490 123.690 121.223 -0.039 0.000 2.657 207 L HA 0.167 4.507 4.340 -0.000 0.000 0.239 207 L C 1.879 178.726 176.870 -0.039 0.000 1.215 207 L CA -0.168 54.647 54.840 -0.041 0.000 1.161 207 L CB 0.172 42.202 42.059 -0.048 0.000 1.436 207 L HN 0.221 nan 8.230 nan 0.000 0.414 208 T N -3.759 110.775 114.554 -0.033 0.000 3.035 208 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 208 T C 1.453 176.136 174.700 -0.027 0.000 1.109 208 T CA 0.553 62.635 62.100 -0.030 0.000 1.119 208 T CB -0.039 68.814 68.868 -0.025 0.000 0.900 208 T HN 0.353 nan 8.240 nan 0.000 0.503 209 K N 0.602 120.985 120.400 -0.027 0.000 2.525 209 K HA 0.261 4.581 4.320 -0.000 0.000 0.192 209 K C 0.334 176.918 176.600 -0.025 0.000 1.029 209 K CA -0.112 56.161 56.287 -0.023 0.000 1.029 209 K CB -0.240 32.247 32.500 -0.022 0.000 0.814 209 K HN 0.411 nan 8.250 nan 0.000 0.503 210 L N 1.850 123.052 121.223 -0.034 0.000 2.540 210 L HA -0.107 4.232 4.340 -0.000 0.000 0.276 210 L C 1.345 178.193 176.870 -0.036 0.000 1.212 210 L CA 0.502 55.317 54.840 -0.041 0.000 0.893 210 L CB 0.522 42.548 42.059 -0.054 0.000 1.138 210 L HN 0.240 nan 8.230 nan 0.000 0.491 211 Q N 1.784 121.566 119.800 -0.030 0.000 2.431 211 Q HA 0.212 4.552 4.340 -0.000 0.000 0.244 211 Q C -0.397 175.575 176.000 -0.047 0.000 0.880 211 Q CA 0.218 56.007 55.803 -0.024 0.000 0.954 211 Q CB 0.842 29.582 28.738 0.003 0.000 1.105 211 Q HN 0.636 nan 8.270 nan 0.000 0.558 212 N N 1.009 119.675 118.700 -0.057 0.000 2.352 212 N HA 0.428 5.168 4.740 -0.000 0.000 0.291 212 N C -1.787 173.602 175.510 -0.201 0.000 1.040 212 N CA -0.361 52.609 53.050 -0.133 0.000 0.864 212 N CB 2.787 41.292 38.487 0.031 0.000 1.440 212 N HN -0.039 nan 8.380 nan 0.000 0.483 213 L N 2.485 123.462 121.223 -0.411 0.000 2.476 213 L HA 0.492 4.832 4.340 -0.000 0.000 0.269 213 L C -1.989 174.612 176.870 -0.449 0.000 0.965 213 L CA -0.619 54.049 54.840 -0.286 0.000 0.845 213 L CB 1.105 43.063 42.059 -0.167 0.000 1.259 213 L HN 0.407 nan 8.230 nan 0.000 0.403 214 Y N 6.020 126.309 120.300 -0.018 0.000 2.328 214 Y HA 0.563 5.113 4.550 -0.000 0.000 0.333 214 Y C 0.373 176.235 175.900 -0.063 0.000 0.958 214 Y CA -0.558 57.530 58.100 -0.020 0.000 1.167 214 Y CB 1.611 40.079 38.460 0.014 0.000 1.151 214 Y HN 0.492 nan 8.280 nan 0.000 0.470 215 L N 2.182 123.412 121.223 0.011 0.000 3.298 215 L HA 0.200 4.540 4.340 -0.000 0.000 0.296 215 L C 0.238 177.032 176.870 -0.127 0.000 1.237 215 L CA -0.203 54.605 54.840 -0.053 0.000 1.038 215 L CB 0.416 42.440 42.059 -0.059 0.000 1.423 215 L HN 0.549 nan 8.230 nan 0.000 0.605 216 S N -0.034 115.524 115.700 -0.237 0.000 2.585 216 S HA 0.242 4.712 4.470 -0.000 0.000 0.273 216 S C 0.448 174.835 174.600 -0.356 0.000 1.339 216 S CA -0.504 57.398 58.200 -0.497 0.000 1.028 216 S CB 0.782 63.203 63.200 -1.298 0.000 0.906 216 S HN 0.318 nan 8.310 nan 0.000 0.528 217 K N 0.796 121.004 120.400 -0.320 0.000 3.244 217 K HA -0.155 4.165 4.320 -0.000 0.000 0.270 217 K C -0.472 176.008 176.600 -0.200 0.000 1.016 217 K CA 0.479 56.646 56.287 -0.199 0.000 0.754 217 K CB -1.891 30.514 32.500 -0.157 0.000 1.326 217 K HN 0.694 nan 8.250 nan 0.000 0.465 218 N N -0.154 118.428 118.700 -0.197 0.000 3.255 218 N HA 0.323 5.063 4.740 -0.000 0.000 0.359 218 N C -0.100 175.260 175.510 -0.251 0.000 1.463 218 N CA -0.634 52.232 53.050 -0.307 0.000 0.695 218 N CB 0.600 38.974 38.487 -0.190 0.000 1.581 218 N HN 0.175 nan 8.380 nan 0.000 0.622 219 H N 0.403 119.480 119.070 0.011 0.000 2.505 219 H HA 0.439 4.995 4.556 -0.000 0.000 0.260 219 H C -0.337 175.030 175.328 0.066 0.000 1.232 219 H CA -0.129 55.939 56.048 0.033 0.000 0.991 219 H CB 0.018 29.789 29.762 0.015 0.000 1.729 219 H HN 0.272 nan 8.280 nan 0.000 0.561 220 I N 1.808 122.488 120.570 0.183 0.000 2.325 220 I HA 0.034 4.204 4.170 -0.000 0.000 0.291 220 I C 0.991 177.294 176.117 0.310 0.000 1.019 220 I CA -0.014 61.391 61.300 0.175 0.000 1.302 220 I CB 1.258 39.322 38.000 0.108 0.000 1.401 220 I HN 0.168 nan 8.210 nan 0.000 0.485 221 S N 2.148 117.975 115.700 0.211 0.000 2.666 221 S HA 0.201 4.671 4.470 -0.000 0.000 0.239 221 S C -0.073 174.615 174.600 0.147 0.000 1.031 221 S CA -0.423 57.905 58.200 0.214 0.000 1.015 221 S CB 0.223 63.469 63.200 0.077 0.000 0.981 221 S HN 0.631 nan 8.310 nan 0.000 0.547 222 D N 1.009 121.428 120.400 0.032 0.000 2.479 222 D HA 0.348 4.988 4.640 -0.000 0.000 0.246 222 D C 0.190 176.394 176.300 -0.159 0.000 1.336 222 D CA -0.366 53.605 54.000 -0.049 0.000 0.967 222 D CB 1.143 41.932 40.800 -0.018 0.000 1.275 222 D HN 0.180 nan 8.370 nan 0.000 0.577 223 L N 3.112 124.183 121.223 -0.253 0.000 2.592 223 L HA 0.226 4.566 4.340 -0.000 0.000 0.227 223 L C 2.279 179.050 176.870 -0.164 0.000 1.127 223 L CA -0.106 54.554 54.840 -0.299 0.000 0.884 223 L CB 0.147 41.929 42.059 -0.461 0.000 1.065 223 L HN 0.179 nan 8.230 nan 0.000 0.457 224 R N 0.786 121.222 120.500 -0.107 0.000 2.103 224 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 224 R C 2.381 178.642 176.300 -0.065 0.000 1.142 224 R CA 1.596 57.654 56.100 -0.069 0.000 0.960 224 R CB -0.434 29.839 30.300 -0.045 0.000 0.858 224 R HN 0.358 nan 8.270 nan 0.000 0.439 225 A N 1.035 123.814 122.820 -0.068 0.000 2.070 225 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 225 A C 1.902 179.447 177.584 -0.065 0.000 1.159 225 A CA 1.004 53.005 52.037 -0.059 0.000 0.656 225 A CB -0.352 18.615 19.000 -0.056 0.000 0.800 225 A HN 0.204 nan 8.150 nan 0.000 0.453 226 L N -1.084 120.089 121.223 -0.083 0.000 2.612 226 L HA 0.090 4.430 4.340 -0.000 0.000 0.230 226 L C 2.538 179.367 176.870 -0.069 0.000 1.140 226 L CA 0.365 55.155 54.840 -0.083 0.000 0.896 226 L CB -0.518 41.475 42.059 -0.110 0.000 1.065 226 L HN 0.386 nan 8.230 nan 0.000 0.447 227 A N 0.889 123.674 122.820 -0.059 0.000 1.972 227 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 227 A C 2.153 179.715 177.584 -0.037 0.000 1.169 227 A CA 1.703 53.713 52.037 -0.045 0.000 0.635 227 A CB -0.644 18.333 19.000 -0.037 0.000 0.810 227 A HN 0.438 nan 8.150 nan 0.000 0.446 228 G N -1.123 107.655 108.800 -0.037 0.000 3.233 228 G HA2 0.385 4.345 3.960 -0.000 0.000 0.227 228 G HA3 0.385 4.345 3.960 -0.000 0.000 0.227 228 G C 0.413 175.294 174.900 -0.033 0.000 1.175 228 G CA -0.309 44.772 45.100 -0.031 0.000 0.781 228 G HN 0.364 nan 8.290 nan 0.000 0.542 229 L N 1.009 122.209 121.223 -0.039 0.000 2.536 229 L HA 0.256 4.596 4.340 -0.000 0.000 0.242 229 L C 0.927 177.776 176.870 -0.036 0.000 1.280 229 L CA -0.142 54.673 54.840 -0.041 0.000 1.221 229 L CB 0.360 42.388 42.059 -0.052 0.000 1.449 229 L HN 0.116 nan 8.230 nan 0.000 0.405 230 K N 0.200 120.584 120.400 -0.028 0.000 2.437 230 K HA 0.117 4.437 4.320 -0.000 0.000 0.198 230 K C 0.599 177.188 176.600 -0.018 0.000 1.024 230 K CA -0.041 56.233 56.287 -0.022 0.000 1.148 230 K CB 0.269 32.758 32.500 -0.017 0.000 0.860 230 K HN 0.407 nan 8.250 nan 0.000 0.515 231 N N 0.980 119.668 118.700 -0.021 0.000 2.235 231 N HA 0.094 4.834 4.740 -0.000 0.000 0.209 231 N C -0.066 175.432 175.510 -0.021 0.000 1.122 231 N CA 0.062 53.102 53.050 -0.017 0.000 0.845 231 N CB 0.533 39.011 38.487 -0.015 0.000 1.004 231 N HN 0.136 nan 8.380 nan 0.000 0.499 232 L N 0.905 122.111 121.223 -0.029 0.000 2.416 232 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 232 L C 0.976 177.828 176.870 -0.029 0.000 1.161 232 L CA 0.144 54.960 54.840 -0.040 0.000 0.845 232 L CB 0.741 42.767 42.059 -0.055 0.000 1.119 232 L HN -0.055 nan 8.230 nan 0.000 0.464 233 D N 1.307 121.689 120.400 -0.030 0.000 2.615 233 D HA 0.110 4.750 4.640 -0.000 0.000 0.259 233 D C 0.049 176.333 176.300 -0.027 0.000 0.999 233 D CA 0.727 54.718 54.000 -0.015 0.000 0.938 233 D CB 0.686 41.487 40.800 0.003 0.000 1.121 233 D HN 0.164 nan 8.370 nan 0.000 0.487 234 V N 1.886 121.762 119.914 -0.063 0.000 2.459 234 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 234 V C -0.838 175.136 176.094 -0.200 0.000 1.029 234 V CA -0.746 61.490 62.300 -0.107 0.000 0.874 234 V CB 2.348 34.101 31.823 -0.117 0.000 0.985 234 V HN 0.011 nan 8.190 nan 0.000 0.438 235 L N 4.618 125.750 121.223 -0.151 0.000 2.505 235 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 235 L C -0.824 176.012 176.870 -0.057 0.000 0.954 235 L CA 0.048 54.799 54.840 -0.149 0.000 0.852 235 L CB 2.202 44.211 42.059 -0.084 0.000 1.282 235 L HN 0.718 nan 8.230 nan 0.000 0.403 236 E N 5.857 126.024 120.200 -0.054 0.000 2.218 236 E HA 0.462 4.812 4.350 -0.000 0.000 0.263 236 E C -0.527 176.098 176.600 0.043 0.000 0.879 236 E CA -0.333 56.134 56.400 0.111 0.000 0.762 236 E CB 2.085 31.924 29.700 0.231 0.000 1.166 236 E HN 0.645 nan 8.360 nan 0.000 0.415 237 L N 3.579 124.876 121.223 0.124 0.000 3.333 237 L HA 0.256 4.596 4.340 -0.000 0.000 0.299 237 L C -0.197 176.777 176.870 0.173 0.000 1.256 237 L CA -0.376 54.531 54.840 0.113 0.000 1.037 237 L CB 0.139 42.295 42.059 0.162 0.000 1.423 237 L HN 0.453 nan 8.230 nan 0.000 0.605 238 F N -2.114 117.894 119.950 0.096 0.000 2.368 238 F HA 0.516 5.043 4.527 -0.000 0.000 0.315 238 F C 1.328 177.078 175.800 -0.084 0.000 1.145 238 F CA -0.777 57.251 58.000 0.046 0.000 1.095 238 F CB 0.391 39.475 39.000 0.139 0.000 1.286 238 F HN -0.059 nan 8.300 nan 0.000 0.530 239 S N 0.669 116.306 115.700 -0.105 0.000 3.631 239 S HA -0.194 4.276 4.470 -0.000 0.000 0.366 239 S C -0.227 174.225 174.600 -0.245 0.000 0.993 239 S CA 0.340 58.394 58.200 -0.242 0.000 1.167 239 S CB -1.558 61.713 63.200 0.117 0.000 0.909 239 S HN 0.681 nan 8.310 nan 0.000 0.478 240 Q N 1.250 120.879 119.800 -0.284 0.000 2.354 240 Q HA 0.394 4.734 4.340 -0.000 0.000 0.244 240 Q C 0.439 176.396 176.000 -0.072 0.000 0.969 240 Q CA 0.240 55.996 55.803 -0.078 0.000 0.885 240 Q CB 0.514 29.331 28.738 0.133 0.000 1.241 240 Q HN 0.428 nan 8.270 nan 0.000 0.461 241 E N 0.910 121.156 120.200 0.078 0.000 2.265 241 E HA 0.204 4.553 4.350 -0.000 0.000 0.262 241 E C -1.233 175.439 176.600 0.119 0.000 0.889 241 E CA -0.372 56.073 56.400 0.076 0.000 0.789 241 E CB 1.869 31.620 29.700 0.085 0.000 1.221 241 E HN 0.486 nan 8.360 nan 0.000 0.414 242 C N 4.646 123.962 119.300 0.026 0.000 2.264 242 C HA 0.434 4.894 4.460 -0.000 0.000 0.322 242 C C -0.355 174.581 174.990 -0.091 0.000 1.210 242 C CA -0.586 58.416 59.018 -0.027 0.000 1.539 242 C CB -0.785 26.970 27.740 0.025 0.000 2.167 242 C HN 0.579 nan 8.230 nan 0.000 0.463 243 L N 7.374 128.505 121.223 -0.153 0.000 2.288 243 L HA 0.455 4.795 4.340 -0.000 0.000 0.283 243 L C -0.007 176.806 176.870 -0.094 0.000 1.072 243 L CA 0.376 55.141 54.840 -0.124 0.000 0.862 243 L CB -0.106 41.866 42.059 -0.145 0.000 1.245 243 L HN 0.631 nan 8.230 nan 0.000 0.432 244 N N 3.486 122.152 118.700 -0.057 0.000 2.454 244 N HA -0.004 4.736 4.740 -0.000 0.000 0.254 244 N C -0.092 175.401 175.510 -0.028 0.000 1.228 244 N CA 0.100 53.134 53.050 -0.026 0.000 0.900 244 N CB 0.571 39.062 38.487 0.006 0.000 1.089 244 N HN 0.465 nan 8.380 nan 0.000 0.449 245 K N 2.136 122.525 120.400 -0.018 0.000 2.485 245 K HA 0.067 4.387 4.320 -0.000 0.000 0.277 245 K C -2.217 174.379 176.600 -0.007 0.000 0.990 245 K CA -0.897 55.382 56.287 -0.014 0.000 0.994 245 K CB 0.179 32.675 32.500 -0.006 0.000 0.906 245 K HN 0.291 nan 8.250 nan 0.000 0.488 246 P HA 0.080 nan 4.420 nan 0.000 0.272 246 P C -0.669 176.633 177.300 0.005 0.000 1.223 246 P CA -0.107 62.989 63.100 -0.007 0.000 0.784 246 P CB 0.395 32.089 31.700 -0.010 0.000 0.923 247 I N -1.811 118.765 120.570 0.010 0.000 3.002 247 I HA 0.561 4.731 4.170 -0.000 0.000 0.310 247 I C -0.435 175.698 176.117 0.027 0.000 1.087 247 I CA -1.377 59.935 61.300 0.020 0.000 1.017 247 I CB 1.777 39.795 38.000 0.030 0.000 1.226 247 I HN -0.017 nan 8.210 nan 0.000 0.443 248 N N 2.557 121.275 118.700 0.029 0.000 2.492 248 N HA 0.047 4.787 4.740 -0.000 0.000 0.262 248 N C -0.342 175.203 175.510 0.059 0.000 1.202 248 N CA 0.018 53.092 53.050 0.041 0.000 0.926 248 N CB 0.102 38.603 38.487 0.023 0.000 1.078 248 N HN 0.644 nan 8.380 nan 0.000 0.454 249 H N 1.858 120.932 119.070 0.007 0.000 2.815 249 H HA 0.089 4.645 4.556 -0.000 0.000 0.350 249 H C -0.398 174.949 175.328 0.032 0.000 1.080 249 H CA 0.208 56.265 56.048 0.015 0.000 1.433 249 H CB 0.751 30.529 29.762 0.026 0.000 1.432 249 H HN 0.606 nan 8.280 nan 0.000 0.592 250 Q N 2.314 121.656 119.800 -0.763 0.000 2.575 250 Q HA 0.237 4.577 4.340 -0.000 0.000 0.290 250 Q C -0.147 175.573 176.000 -0.467 0.000 0.963 250 Q CA -0.846 54.577 55.803 -0.634 0.000 0.783 250 Q CB 1.004 29.616 28.738 -0.209 0.000 1.467 250 Q HN 0.517 nan 8.270 nan 0.000 0.402 251 S N 0.525 116.096 115.700 -0.215 0.000 2.353 251 S HA -0.139 4.331 4.470 -0.000 0.000 0.222 251 S C 0.124 174.803 174.600 0.132 0.000 1.035 251 S CA 1.868 60.064 58.200 -0.006 0.000 1.025 251 S CB -0.444 62.807 63.200 0.085 0.000 0.902 251 S HN 0.594 nan 8.310 nan 0.000 0.440 252 N N 1.111 119.882 118.700 0.119 0.000 2.589 252 N HA 0.456 5.196 4.740 -0.000 0.000 0.232 252 N C -1.338 174.252 175.510 0.135 0.000 1.015 252 N CA -0.192 52.953 53.050 0.158 0.000 0.931 252 N CB 1.014 39.566 38.487 0.109 0.000 1.150 252 N HN 0.099 nan 8.380 nan 0.000 0.512 253 L N 3.382 124.735 121.223 0.217 0.000 2.264 253 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 253 L C -0.930 176.150 176.870 0.350 0.000 1.044 253 L CA -0.590 54.397 54.840 0.244 0.000 0.807 253 L CB 1.060 43.269 42.059 0.250 0.000 1.192 253 L HN 0.177 nan 8.230 nan 0.000 0.425 254 V N 5.935 125.997 119.914 0.246 0.000 2.417 254 V HA 0.561 4.681 4.120 -0.000 0.000 0.291 254 V C -0.489 175.770 176.094 0.276 0.000 1.024 254 V CA -0.598 61.840 62.300 0.232 0.000 0.861 254 V CB 1.872 33.766 31.823 0.118 0.000 0.985 254 V HN 0.490 nan 8.190 nan 0.000 0.436 255 V N 7.182 127.317 119.914 0.368 0.000 2.588 255 V HA 0.472 4.592 4.120 -0.000 0.000 0.304 255 V C -2.511 173.740 176.094 0.261 0.000 1.042 255 V CA -1.971 60.540 62.300 0.352 0.000 0.877 255 V CB 2.322 34.470 31.823 0.541 0.000 0.996 255 V HN 0.729 nan 8.190 nan 0.000 0.425 256 P HA 0.251 nan 4.420 nan 0.000 0.279 256 P C -0.884 176.544 177.300 0.214 0.000 1.239 256 P CA -0.499 62.696 63.100 0.159 0.000 0.789 256 P CB 0.559 32.329 31.700 0.117 0.000 0.933 257 N N 1.278 120.091 118.700 0.187 0.000 2.408 257 N HA 0.181 4.921 4.740 -0.000 0.000 0.257 257 N C 0.335 175.941 175.510 0.159 0.000 1.064 257 N CA -0.032 53.144 53.050 0.209 0.000 0.952 257 N CB 0.043 38.631 38.487 0.168 0.000 1.093 257 N HN 0.329 nan 8.380 nan 0.000 0.490 258 T N -0.282 114.362 114.554 0.150 0.000 3.182 258 T HA 0.192 4.541 4.350 -0.000 0.000 0.277 258 T C 0.057 174.783 174.700 0.045 0.000 1.013 258 T CA -0.376 61.777 62.100 0.088 0.000 0.900 258 T CB -0.481 68.436 68.868 0.082 0.000 1.098 258 T HN 0.067 nan 8.240 nan 0.000 0.543 259 V N 2.447 122.368 119.914 0.011 0.000 2.439 259 V HA 0.339 4.458 4.120 -0.000 0.000 0.271 259 V C 0.152 176.226 176.094 -0.033 0.000 1.040 259 V CA -0.132 62.097 62.300 -0.119 0.000 1.002 259 V CB 0.143 31.710 31.823 -0.426 0.000 1.000 259 V HN 0.406 nan 8.190 nan 0.000 0.477 260 K N 3.809 124.225 120.400 0.027 0.000 2.270 260 K HA 0.412 4.732 4.320 -0.000 0.000 0.255 260 K C -0.077 176.561 176.600 0.062 0.000 0.936 260 K CA -0.835 55.476 56.287 0.041 0.000 0.809 260 K CB 1.601 34.111 32.500 0.017 0.000 1.131 260 K HN 0.538 nan 8.250 nan 0.000 0.427 261 N N 0.296 119.032 118.700 0.060 0.000 2.327 261 N HA 0.024 4.763 4.740 -0.000 0.000 0.257 261 N C 1.104 176.594 175.510 -0.032 0.000 1.281 261 N CA 0.258 53.334 53.050 0.043 0.000 0.942 261 N CB 0.891 39.420 38.487 0.071 0.000 1.199 261 N HN 0.680 nan 8.380 nan 0.000 0.532 262 T N -1.858 112.665 114.554 -0.052 0.000 2.759 262 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 262 T C 0.975 175.656 174.700 -0.032 0.000 1.042 262 T CA 1.622 63.685 62.100 -0.062 0.000 1.140 262 T CB -0.371 68.462 68.868 -0.058 0.000 0.864 262 T HN 0.674 nan 8.240 nan 0.000 0.455 263 D N 1.217 121.610 120.400 -0.010 0.000 2.363 263 D HA 0.185 4.825 4.640 -0.000 0.000 0.226 263 D C 1.699 178.000 176.300 0.001 0.000 1.020 263 D CA 0.754 54.753 54.000 -0.002 0.000 0.892 263 D CB -0.761 40.044 40.800 0.008 0.000 0.900 263 D HN 0.704 nan 8.370 nan 0.000 0.531 264 G N 0.231 109.032 108.800 0.001 0.000 2.195 264 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 264 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 264 G C 0.371 175.282 174.900 0.018 0.000 0.984 264 G CA 0.344 45.447 45.100 0.005 0.000 0.633 264 G HN 0.751 nan 8.290 nan 0.000 0.525 265 S N 0.444 116.160 115.700 0.027 0.000 2.580 265 S HA 0.680 5.150 4.470 -0.000 0.000 0.274 265 S C 0.528 175.157 174.600 0.048 0.000 1.329 265 S CA -0.743 57.480 58.200 0.038 0.000 1.036 265 S CB 1.734 64.958 63.200 0.041 0.000 0.919 265 S HN 0.586 nan 8.310 nan 0.000 0.515 266 L N 2.377 123.635 121.223 0.058 0.000 2.410 266 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 266 L C -0.306 176.599 176.870 0.058 0.000 1.152 266 L CA -0.712 54.168 54.840 0.067 0.000 0.855 266 L CB 0.561 42.686 42.059 0.109 0.000 1.129 266 L HN 0.513 nan 8.230 nan 0.000 0.463 267 V N 2.549 122.477 119.914 0.023 0.000 2.488 267 V HA 0.081 4.201 4.120 -0.000 0.000 0.277 267 V C 0.610 176.659 176.094 -0.076 0.000 1.046 267 V CA -0.499 61.807 62.300 0.011 0.000 0.986 267 V CB 0.948 32.775 31.823 0.007 0.000 0.989 267 V HN 0.740 nan 8.190 nan 0.000 0.475 268 T N 8.189 122.691 114.554 -0.086 0.000 2.834 268 T HA 0.211 4.561 4.350 -0.000 0.000 0.298 268 T C -2.155 172.393 174.700 -0.254 0.000 0.966 268 T CA -0.565 61.357 62.100 -0.296 0.000 1.141 268 T CB 0.638 69.442 68.868 -0.107 0.000 0.905 268 T HN 0.518 nan 8.240 nan 0.000 0.535 269 P HA 0.102 nan 4.420 nan 0.000 0.265 269 P C 0.590 177.866 177.300 -0.040 0.000 1.187 269 P CA 0.052 63.067 63.100 -0.141 0.000 0.766 269 P CB 0.673 32.163 31.700 -0.350 0.000 0.820 270 E N 2.303 122.553 120.200 0.084 0.000 2.166 270 E HA 0.151 4.500 4.350 -0.000 0.000 0.192 270 E C 0.150 176.777 176.600 0.046 0.000 0.967 270 E CA 0.799 57.234 56.400 0.057 0.000 0.840 270 E CB 0.207 29.956 29.700 0.082 0.000 0.795 270 E HN 0.388 nan 8.360 nan 0.000 0.470 271 I N 1.143 121.769 120.570 0.093 0.000 2.607 271 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 271 I C -0.924 175.293 176.117 0.167 0.000 1.129 271 I CA -0.722 60.636 61.300 0.096 0.000 1.042 271 I CB 2.266 40.315 38.000 0.083 0.000 1.242 271 I HN -0.140 nan 8.210 nan 0.000 0.421 272 I N 4.013 124.670 120.570 0.144 0.000 2.465 272 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 272 I C 0.400 176.670 176.117 0.255 0.000 1.014 272 I CA -0.540 60.895 61.300 0.225 0.000 1.093 272 I CB 2.322 40.355 38.000 0.055 0.000 1.267 272 I HN 0.650 nan 8.210 nan 0.000 0.431 273 S N 1.964 117.895 115.700 0.385 0.000 2.614 273 S HA 0.267 4.737 4.470 -0.000 0.000 0.265 273 S C -0.014 174.835 174.600 0.415 0.000 1.303 273 S CA -0.348 58.041 58.200 0.316 0.000 1.000 273 S CB 0.816 64.160 63.200 0.241 0.000 0.935 273 S HN 0.799 nan 8.310 nan 0.000 0.551 274 D N 0.348 120.903 120.400 0.258 0.000 2.723 274 D HA -0.104 4.536 4.640 -0.000 0.000 0.236 274 D C -0.623 175.848 176.300 0.286 0.000 1.138 274 D CA 1.093 55.243 54.000 0.250 0.000 0.676 274 D CB -1.795 39.149 40.800 0.240 0.000 1.069 274 D HN 0.683 nan 8.370 nan 0.000 0.430 275 D N -2.011 118.502 120.400 0.188 0.000 2.811 275 D HA -0.163 4.477 4.640 -0.000 0.000 0.231 275 D C 0.958 177.306 176.300 0.080 0.000 1.157 275 D CA 1.530 55.601 54.000 0.119 0.000 0.716 275 D CB -1.261 39.600 40.800 0.102 0.000 1.077 275 D HN 0.628 nan 8.370 nan 0.000 0.428 276 G N 0.304 109.122 108.800 0.031 0.000 2.599 276 G HA2 0.459 4.419 3.960 -0.000 0.000 0.264 276 G HA3 0.459 4.419 3.960 -0.000 0.000 0.264 276 G C 0.124 174.838 174.900 -0.310 0.000 1.200 276 G CA 0.030 44.893 45.100 -0.395 0.000 0.896 276 G HN 0.253 nan 8.290 nan 0.000 0.536 277 D N -2.445 117.720 120.400 -0.392 0.000 2.610 277 D HA 0.346 4.986 4.640 -0.000 0.000 0.271 277 D C -1.715 174.450 176.300 -0.224 0.000 1.174 277 D CA -0.983 52.882 54.000 -0.226 0.000 0.949 277 D CB 1.285 42.010 40.800 -0.126 0.000 1.430 277 D HN 0.299 nan 8.370 nan 0.000 0.467 278 Y N 0.097 120.237 120.300 -0.266 0.000 2.402 278 Y HA 0.492 5.042 4.550 -0.000 0.000 0.332 278 Y C -0.877 174.919 175.900 -0.174 0.000 0.960 278 Y CA -0.976 56.969 58.100 -0.259 0.000 1.228 278 Y CB 1.475 39.796 38.460 -0.232 0.000 1.120 278 Y HN 0.368 nan 8.280 nan 0.000 0.491 279 E N 5.558 125.475 120.200 -0.472 0.000 2.103 279 E HA 0.200 4.550 4.350 -0.000 0.000 0.254 279 E C -0.684 175.539 176.600 -0.628 0.000 0.940 279 E CA -0.509 55.623 56.400 -0.447 0.000 0.771 279 E CB 0.267 29.819 29.700 -0.247 0.000 1.153 279 E HN 0.543 nan 8.360 nan 0.000 0.428 280 K N 4.256 124.121 120.400 -0.892 0.000 2.511 280 K HA -0.043 4.277 4.320 -0.000 0.000 0.277 280 K C -1.467 174.935 176.600 -0.331 0.000 1.025 280 K CA -0.396 55.435 56.287 -0.760 0.000 1.112 280 K CB 0.543 32.780 32.500 -0.438 0.000 0.859 280 K HN 0.339 nan 8.250 nan 0.000 0.485 281 P HA 0.111 nan 4.420 nan 0.000 0.258 281 P C -1.097 176.175 177.300 -0.046 0.000 1.416 281 P CA -0.078 62.959 63.100 -0.105 0.000 0.927 281 P CB 0.344 32.042 31.700 -0.005 0.000 1.444 282 N N -0.098 118.492 118.700 -0.183 0.000 2.319 282 N HA 0.287 5.027 4.740 -0.000 0.000 0.305 282 N C -0.781 174.667 175.510 -0.102 0.000 1.103 282 N CA -0.635 52.373 53.050 -0.068 0.000 0.815 282 N CB 2.571 41.025 38.487 -0.056 0.000 1.288 282 N HN -0.254 nan 8.380 nan 0.000 0.493 283 V N 1.655 121.524 119.914 -0.076 0.000 2.394 283 V HA 0.337 4.457 4.120 -0.000 0.000 0.282 283 V C 0.266 176.116 176.094 -0.408 0.000 1.031 283 V CA -0.502 61.604 62.300 -0.324 0.000 0.881 283 V CB 0.891 32.356 31.823 -0.597 0.000 0.982 283 V HN 0.436 nan 8.190 nan 0.000 0.451 284 K N 4.542 124.647 120.400 -0.493 0.000 2.207 284 K HA 0.565 4.885 4.320 -0.000 0.000 0.255 284 K C -1.292 175.072 176.600 -0.393 0.000 0.941 284 K CA -0.524 55.611 56.287 -0.254 0.000 0.825 284 K CB 2.164 34.587 32.500 -0.129 0.000 1.119 284 K HN 0.592 nan 8.250 nan 0.000 0.430 285 W N 1.110 122.460 121.300 0.084 0.000 2.819 285 W HA 0.159 4.819 4.660 -0.000 0.000 0.337 285 W C -0.344 176.264 176.519 0.149 0.000 1.077 285 W CA -0.672 56.737 57.345 0.107 0.000 1.226 285 W CB 1.728 31.251 29.460 0.104 0.000 1.419 285 W HN 0.606 nan 8.180 nan 0.000 0.502 286 H N 2.837 122.056 119.070 0.249 0.000 2.623 286 H HA 0.425 4.981 4.556 -0.000 0.000 0.299 286 H C -1.174 174.262 175.328 0.180 0.000 1.052 286 H CA -0.336 55.811 56.048 0.165 0.000 1.231 286 H CB 0.503 30.323 29.762 0.097 0.000 1.389 286 H HN 0.080 nan 8.280 nan 0.000 0.469 287 L N 9.314 130.507 121.223 -0.050 0.000 2.435 287 L HA 0.303 4.643 4.340 -0.000 0.000 0.253 287 L C -1.627 175.197 176.870 -0.078 0.000 1.087 287 L CA -1.967 52.867 54.840 -0.010 0.000 0.950 287 L CB 1.528 43.711 42.059 0.207 0.000 1.304 287 L HN 0.623 nan 8.230 nan 0.000 0.453 288 P HA -0.043 nan 4.420 nan 0.000 0.223 288 P C 0.258 177.529 177.300 -0.048 0.000 1.151 288 P CA 0.901 63.897 63.100 -0.174 0.000 0.787 288 P CB 0.895 32.475 31.700 -0.201 0.000 0.788 289 E N -0.125 120.020 120.200 -0.092 0.000 2.320 289 E HA 0.306 4.656 4.350 -0.000 0.000 0.264 289 E C -0.291 176.143 176.600 -0.277 0.000 0.923 289 E CA -1.234 55.038 56.400 -0.213 0.000 0.796 289 E CB 1.282 30.754 29.700 -0.379 0.000 1.262 289 E HN -0.017 nan 8.360 nan 0.000 0.428 290 F N -0.171 119.640 119.950 -0.232 0.000 2.541 290 F HA 0.359 4.886 4.527 -0.000 0.000 0.378 290 F C 0.217 175.814 175.800 -0.339 0.000 1.068 290 F CA -0.246 57.461 58.000 -0.490 0.000 1.199 290 F CB 0.053 38.875 39.000 -0.297 0.000 1.091 290 F HN -0.122 nan 8.300 nan 0.000 0.555 291 T N 3.339 117.733 114.554 -0.267 0.000 2.886 291 T HA 0.261 4.611 4.350 -0.000 0.000 0.292 291 T C 0.148 174.778 174.700 -0.116 0.000 1.012 291 T CA -0.777 61.238 62.100 -0.141 0.000 0.982 291 T CB 1.331 70.113 68.868 -0.143 0.000 1.018 291 T HN 0.557 nan 8.240 nan 0.000 0.451 292 N N 2.645 121.308 118.700 -0.061 0.000 2.279 292 N HA 0.169 4.909 4.740 -0.000 0.000 0.226 292 N C -0.217 175.254 175.510 -0.065 0.000 1.126 292 N CA -0.157 52.862 53.050 -0.051 0.000 0.846 292 N CB 0.371 38.843 38.487 -0.024 0.000 1.050 292 N HN 0.822 nan 8.380 nan 0.000 0.502 293 E N -1.906 118.237 120.200 -0.095 0.000 2.393 293 E HA 0.317 4.667 4.350 -0.000 0.000 0.282 293 E C -1.336 175.149 176.600 -0.192 0.000 1.096 293 E CA -0.970 55.353 56.400 -0.127 0.000 0.866 293 E CB 0.988 30.636 29.700 -0.088 0.000 1.232 293 E HN -0.149 nan 8.360 nan 0.000 0.431 294 V N -0.845 118.890 119.914 -0.299 0.000 3.126 294 V HA 0.983 5.103 4.120 -0.000 0.000 0.314 294 V C -0.438 175.557 176.094 -0.164 0.000 1.138 294 V CA 0.133 62.195 62.300 -0.396 0.000 1.034 294 V CB 1.411 32.485 31.823 -1.248 0.000 1.075 294 V HN 1.220 nan 8.190 nan 0.000 0.442 295 S N 0.813 116.572 115.700 0.098 0.000 2.636 295 S HA 0.900 5.370 4.470 -0.000 0.000 0.266 295 S C -1.165 173.723 174.600 0.480 0.000 1.147 295 S CA -0.477 57.834 58.200 0.185 0.000 0.815 295 S CB 1.587 64.804 63.200 0.029 0.000 1.119 295 S HN 2.302 nan 8.310 nan 0.000 0.470 296 F N -0.853 119.240 119.950 0.238 0.000 2.654 296 F HA 0.827 5.354 4.527 -0.000 0.000 0.308 296 F C -1.592 174.292 175.800 0.140 0.000 1.108 296 F CA -1.395 56.721 58.000 0.194 0.000 0.957 296 F CB 0.877 39.993 39.000 0.193 0.000 1.309 296 F HN 0.544 nan 8.300 nan 0.000 0.446 297 I N 3.488 124.214 120.570 0.260 0.000 2.412 297 I HA 0.438 4.608 4.170 -0.000 0.000 0.296 297 I C -0.579 175.673 176.117 0.224 0.000 0.987 297 I CA -0.708 60.658 61.300 0.109 0.000 1.180 297 I CB 1.380 39.431 38.000 0.085 0.000 1.340 297 I HN 0.752 nan 8.210 nan 0.000 0.455 298 F N 5.386 125.404 119.950 0.114 0.000 2.538 298 F HA 0.726 5.253 4.527 -0.000 0.000 0.325 298 F C -1.301 174.567 175.800 0.114 0.000 1.066 298 F CA -1.286 56.758 58.000 0.074 0.000 0.946 298 F CB 1.469 40.449 39.000 -0.034 0.000 1.199 298 F HN 0.372 nan 8.300 nan 0.000 0.473 299 Y N 2.184 122.575 120.300 0.153 0.000 2.323 299 Y HA 0.417 4.967 4.550 -0.000 0.000 0.322 299 Y C -1.537 174.448 175.900 0.141 0.000 1.133 299 Y CA -0.594 57.560 58.100 0.089 0.000 1.093 299 Y CB 1.480 39.937 38.460 -0.006 0.000 1.203 299 Y HN 0.876 nan 8.280 nan 0.000 0.427 300 Q N 8.993 128.911 119.800 0.196 0.000 2.295 300 Q HA 0.480 4.820 4.340 -0.000 0.000 0.259 300 Q C -3.037 173.071 176.000 0.179 0.000 0.966 300 Q CA -2.280 53.673 55.803 0.249 0.000 0.763 300 Q CB 2.492 31.404 28.738 0.289 0.000 1.283 300 Q HN 0.318 nan 8.270 nan 0.000 0.445 301 P HA 0.050 nan 4.420 nan 0.000 0.267 301 P C -0.777 176.601 177.300 0.130 0.000 1.205 301 P CA -0.004 63.180 63.100 0.139 0.000 0.765 301 P CB 0.966 32.756 31.700 0.150 0.000 0.828 302 V N 3.620 123.599 119.914 0.109 0.000 2.815 302 V HA 0.571 4.691 4.120 -0.000 0.000 0.314 302 V C 0.346 176.468 176.094 0.047 0.000 1.064 302 V CA -0.252 62.094 62.300 0.078 0.000 0.952 302 V CB 2.204 34.064 31.823 0.061 0.000 1.020 302 V HN 0.518 nan 8.190 nan 0.000 0.439 303 T N 4.601 119.172 114.554 0.027 0.000 3.031 303 T HA 0.616 4.966 4.350 -0.000 0.000 0.305 303 T C -0.779 173.920 174.700 -0.002 0.000 0.985 303 T CA -0.112 61.997 62.100 0.015 0.000 1.008 303 T CB 0.605 69.486 68.868 0.022 0.000 1.005 303 T HN 0.421 nan 8.240 nan 0.000 0.444 304 I N 2.619 123.181 120.570 -0.013 0.000 2.436 304 I HA 0.567 4.737 4.170 -0.000 0.000 0.289 304 I C 1.203 177.308 176.117 -0.020 0.000 1.010 304 I CA -0.638 60.649 61.300 -0.023 0.000 1.098 304 I CB 1.615 39.591 38.000 -0.040 0.000 1.266 304 I HN 0.849 nan 8.210 nan 0.000 0.434 305 G N 6.221 115.011 108.800 -0.016 0.000 2.629 305 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.313 305 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.313 305 G C 0.663 175.559 174.900 -0.006 0.000 1.217 305 G CA 0.512 45.605 45.100 -0.012 0.000 0.994 305 G HN 0.688 nan 8.290 nan 0.000 0.549 306 K N 1.396 121.792 120.400 -0.006 0.000 2.358 306 K HA 0.556 4.876 4.320 -0.000 0.000 0.197 306 K C 1.013 177.612 176.600 -0.000 0.000 1.025 306 K CA 0.465 56.752 56.287 -0.000 0.000 1.104 306 K CB 0.829 33.330 32.500 0.002 0.000 0.855 306 K HN 0.706 nan 8.250 nan 0.000 0.531 307 A N 1.845 124.660 122.820 -0.008 0.000 2.340 307 A HA 0.309 4.629 4.320 -0.000 0.000 0.268 307 A C -0.234 177.351 177.584 0.003 0.000 1.100 307 A CA -0.254 51.777 52.037 -0.010 0.000 0.803 307 A CB 0.486 19.468 19.000 -0.031 0.000 1.043 307 A HN -0.065 nan 8.150 nan 0.000 0.488 308 K N 0.298 120.706 120.400 0.014 0.000 2.203 308 K HA 0.799 5.119 4.320 -0.000 0.000 0.251 308 K C -0.593 176.030 176.600 0.038 0.000 0.944 308 K CA -0.280 56.025 56.287 0.029 0.000 0.829 308 K CB 2.108 34.629 32.500 0.036 0.000 1.125 308 K HN 0.964 nan 8.250 nan 0.000 0.430 309 A N 2.002 124.853 122.820 0.053 0.000 2.612 309 A HA 0.642 4.962 4.320 -0.000 0.000 0.293 309 A C -1.289 176.345 177.584 0.083 0.000 1.075 309 A CA -0.903 51.181 52.037 0.077 0.000 0.680 309 A CB 1.376 20.420 19.000 0.075 0.000 1.279 309 A HN 0.506 nan 8.150 nan 0.000 0.411 310 R N 1.041 121.589 120.500 0.080 0.000 2.246 310 R HA 0.315 4.655 4.340 -0.000 0.000 0.332 310 R C -1.486 174.862 176.300 0.080 0.000 0.974 310 R CA -0.312 55.766 56.100 -0.036 0.000 0.837 310 R CB 0.909 31.072 30.300 -0.229 0.000 1.145 310 R HN 0.591 nan 8.270 nan 0.000 0.467 311 F N 5.738 125.666 119.950 -0.036 0.000 2.434 311 F HA 0.176 4.703 4.527 -0.000 0.000 0.358 311 F C -0.029 175.854 175.800 0.138 0.000 1.136 311 F CA -0.669 57.388 58.000 0.094 0.000 1.157 311 F CB -0.084 38.999 39.000 0.138 0.000 1.167 311 F HN 0.436 nan 8.300 nan 0.000 0.539 312 H N 4.524 123.452 119.070 -0.238 0.000 2.894 312 H HA 0.704 5.260 4.556 -0.000 0.000 0.367 312 H C -0.870 173.971 175.328 -0.811 0.000 1.144 312 H CA -0.323 55.333 56.048 -0.654 0.000 1.180 312 H CB 1.719 31.183 29.762 -0.496 0.000 1.758 312 H HN 0.773 nan 8.280 nan 0.000 0.541 313 G N 2.483 110.166 108.800 -1.863 0.000 2.578 313 G HA2 0.381 4.341 3.960 -0.000 0.000 0.302 313 G HA3 0.381 4.341 3.960 -0.000 0.000 0.302 313 G C -1.687 172.673 174.900 -0.901 0.000 1.243 313 G CA -1.043 43.285 45.100 -1.287 0.000 0.843 313 G HN 0.732 nan 8.290 nan 0.000 0.486 314 R N -0.533 119.726 120.500 -0.401 0.000 2.515 314 R HA 0.561 4.901 4.340 -0.000 0.000 0.278 314 R C -1.783 174.418 176.300 -0.164 0.000 1.107 314 R CA -0.466 55.500 56.100 -0.222 0.000 0.945 314 R CB 2.147 32.358 30.300 -0.150 0.000 1.219 314 R HN 0.445 nan 8.270 nan 0.000 0.434 315 V N 3.613 123.312 119.914 -0.359 0.000 2.383 315 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 315 V C -0.186 175.695 176.094 -0.355 0.000 1.036 315 V CA -0.276 61.770 62.300 -0.423 0.000 0.889 315 V CB 1.625 32.973 31.823 -0.792 0.000 0.985 315 V HN 0.784 nan 8.190 nan 0.000 0.459 316 T N 4.653 119.103 114.554 -0.173 0.000 2.792 316 T HA 0.402 4.752 4.350 -0.000 0.000 0.280 316 T C -0.472 174.183 174.700 -0.075 0.000 0.990 316 T CA -0.390 61.646 62.100 -0.108 0.000 0.960 316 T CB 1.496 70.315 68.868 -0.082 0.000 0.939 316 T HN 0.624 nan 8.240 nan 0.000 0.439 317 Q N 4.134 123.890 119.800 -0.073 0.000 2.462 317 Q HA 0.380 4.720 4.340 -0.000 0.000 0.247 317 Q C -2.715 173.231 176.000 -0.090 0.000 1.044 317 Q CA -2.296 53.467 55.803 -0.067 0.000 0.803 317 Q CB 0.829 29.526 28.738 -0.070 0.000 1.190 317 Q HN 0.230 nan 8.270 nan 0.000 0.507 318 P HA 0.069 nan 4.420 nan 0.000 0.268 318 P C -0.898 176.375 177.300 -0.045 0.000 1.205 318 P CA 0.228 63.296 63.100 -0.054 0.000 0.771 318 P CB 0.643 32.319 31.700 -0.040 0.000 0.858 319 L N 3.197 124.396 121.223 -0.041 0.000 2.333 319 L HA 0.612 4.952 4.340 -0.000 0.000 0.269 319 L C 0.613 177.485 176.870 0.003 0.000 1.010 319 L CA -0.792 54.043 54.840 -0.008 0.000 0.818 319 L CB 1.702 43.764 42.059 0.004 0.000 1.306 319 L HN 0.363 nan 8.230 nan 0.000 0.430 320 K N 0.932 121.348 120.400 0.026 0.000 2.435 320 K HA 0.785 5.105 4.320 -0.000 0.000 0.251 320 K C -1.240 175.387 176.600 0.044 0.000 0.954 320 K CA -0.880 55.417 56.287 0.017 0.000 0.820 320 K CB 3.198 35.701 32.500 0.005 0.000 1.292 320 K HN 0.586 nan 8.250 nan 0.000 0.436 321 E N 0.000 120.210 120.200 0.017 0.000 2.725 321 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 321 E CA 0.000 56.416 56.400 0.028 0.000 0.976 321 E CB 0.000 29.742 29.700 0.070 0.000 0.812 321 E HN 0.000 nan 8.360 nan 0.000 0.440