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 1tca_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPSGSDPAFS QPKSVLDAGL TcQGASPSSV SKPILLVPGT GTTGPQSFDS DATA SEQUENCE NWIPLSTQLG YTPcWISPPP FMLNDTQVNT EYMVNAITAL YAGSGNNKLP DATA SEQUENCE VLTWSQGGLV AQWGLTFFPS IRSKVDRLMA FAPDYKGTVL AGPLDALAVS DATA SEQUENCE APSVWQQTTG SALTTALRNA GGLTQIVPTT NLYSATDEIV QPQVSNSPLD DATA SEQUENCE SSYLFNGKNV QAQAVcGPLF VIDHAGSLTS QFSYVVGRSA LRSTTGQARS DATA SEQUENCE ADYGITDcNP LPANDLTPEQ KVAAAALLAP AAAAIVAGPK QNcEPDLMPY DATA SEQUENCE ARPFAVGKRT cSGIVTP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.770 176.870 -0.167 0.000 1.165 1 L CA 0.000 54.728 54.840 -0.186 0.000 0.813 1 L CB 0.000 41.951 42.059 -0.181 0.000 0.961 2 P HA 0.436 nan 4.420 nan 0.000 0.265 2 P C -1.131 176.095 177.300 -0.124 0.000 1.193 2 P CA -0.043 62.969 63.100 -0.147 0.000 0.765 2 P CB 0.634 32.189 31.700 -0.241 0.000 0.823 3 S N 0.525 116.184 115.700 -0.068 0.000 2.740 3 S HA 0.878 5.384 4.470 0.060 0.000 0.300 3 S C 0.235 174.799 174.600 -0.060 0.000 1.147 3 S CA -0.096 58.063 58.200 -0.069 0.000 0.871 3 S CB 1.604 64.773 63.200 -0.051 0.000 1.173 3 S HN 0.905 nan 8.310 nan 0.000 0.510 4 G N 0.701 109.465 108.800 -0.059 0.000 2.484 4 G HA2 -0.035 3.961 3.960 0.060 0.000 0.225 4 G HA3 -0.035 3.961 3.960 0.060 0.000 0.225 4 G C -0.273 174.582 174.900 -0.075 0.000 1.250 4 G CA -0.280 44.786 45.100 -0.057 0.000 0.926 4 G HN 1.415 nan 8.290 nan 0.000 0.581 5 S N 1.070 116.721 115.700 -0.081 0.000 2.617 5 S HA 0.531 5.038 4.470 0.060 0.000 0.269 5 S C -0.184 174.321 174.600 -0.158 0.000 1.292 5 S CA -0.369 57.772 58.200 -0.099 0.000 1.010 5 S CB 1.156 64.305 63.200 -0.084 0.000 0.944 5 S HN 0.615 nan 8.310 nan 0.000 0.536 6 D N 2.557 122.855 120.400 -0.170 0.000 2.382 6 D HA 0.314 4.990 4.640 0.060 0.000 0.245 6 D C -2.086 174.006 176.300 -0.347 0.000 1.120 6 D CA -1.002 52.833 54.000 -0.275 0.000 0.890 6 D CB 0.002 40.740 40.800 -0.104 0.000 1.201 6 D HN 0.187 nan 8.370 nan 0.000 0.433 7 P HA 0.229 nan 4.420 nan 0.000 0.272 7 P C -0.890 176.276 177.300 -0.225 0.000 1.230 7 P CA -0.406 62.441 63.100 -0.420 0.000 0.788 7 P CB 0.555 31.789 31.700 -0.778 0.000 0.949 8 A N 1.834 124.602 122.820 -0.086 0.000 2.351 8 A HA 0.400 4.756 4.320 0.060 0.000 0.257 8 A C -0.283 177.364 177.584 0.105 0.000 1.087 8 A CA -0.188 51.812 52.037 -0.062 0.000 0.798 8 A CB -0.450 18.552 19.000 0.002 0.000 1.033 8 A HN 0.337 nan 8.150 nan 0.000 0.488 9 F N 0.870 120.902 119.950 0.138 0.000 2.418 9 F HA 0.254 4.817 4.527 0.060 0.000 0.341 9 F C 1.870 177.725 175.800 0.091 0.000 1.120 9 F CA 0.115 58.190 58.000 0.125 0.000 1.232 9 F CB 1.141 40.171 39.000 0.049 0.000 1.175 9 F HN 0.630 nan 8.300 nan 0.000 0.569 10 S N -0.193 115.689 115.700 0.303 0.000 2.486 10 S HA 0.115 4.622 4.470 0.060 0.000 0.220 10 S C 0.356 175.017 174.600 0.101 0.000 1.011 10 S CA -0.174 58.129 58.200 0.171 0.000 0.921 10 S CB -0.026 63.266 63.200 0.152 0.000 0.785 10 S HN 0.568 nan 8.310 nan 0.000 0.517 11 Q N 2.292 122.125 119.800 0.054 0.000 2.235 11 Q HA 0.545 4.922 4.340 0.060 0.000 0.256 11 Q C -2.843 173.135 176.000 -0.036 0.000 0.951 11 Q CA -2.523 53.258 55.803 -0.037 0.000 0.890 11 Q CB 0.649 29.283 28.738 -0.172 0.000 1.279 11 Q HN 0.197 nan 8.270 nan 0.000 0.444 12 P HA 0.070 nan 4.420 nan 0.000 0.272 12 P C 0.485 177.747 177.300 -0.064 0.000 1.223 12 P CA -0.154 62.938 63.100 -0.013 0.000 0.784 12 P CB 0.981 32.678 31.700 -0.006 0.000 0.923 13 K N 1.429 121.816 120.400 -0.022 0.000 2.097 13 K HA -0.148 4.208 4.320 0.060 0.000 0.206 13 K C 1.861 178.420 176.600 -0.068 0.000 1.049 13 K CA 1.943 58.201 56.287 -0.047 0.000 0.933 13 K CB -0.297 32.213 32.500 0.017 0.000 0.717 13 K HN 0.550 nan 8.250 nan 0.000 0.442 14 S N -0.187 115.490 115.700 -0.038 0.000 2.399 14 S HA -0.108 4.398 4.470 0.060 0.000 0.231 14 S C 1.983 176.560 174.600 -0.039 0.000 1.022 14 S CA 1.300 59.482 58.200 -0.029 0.000 0.983 14 S CB -0.458 62.736 63.200 -0.011 0.000 0.803 14 S HN 0.105 nan 8.310 nan 0.000 0.480 15 V N 2.070 121.948 119.914 -0.060 0.000 2.379 15 V HA -0.038 4.118 4.120 0.060 0.000 0.245 15 V C 2.544 178.569 176.094 -0.115 0.000 1.044 15 V CA 1.528 63.796 62.300 -0.053 0.000 1.036 15 V CB -0.803 30.987 31.823 -0.056 0.000 0.664 15 V HN 0.454 nan 8.190 nan 0.000 0.453 16 L N -0.273 120.766 121.223 -0.306 0.000 2.046 16 L HA -0.173 4.203 4.340 0.060 0.000 0.208 16 L C 2.370 179.131 176.870 -0.182 0.000 1.077 16 L CA 1.511 56.035 54.840 -0.526 0.000 0.747 16 L CB -0.746 40.932 42.059 -0.635 0.000 0.896 16 L HN 0.328 nan 8.230 nan 0.000 0.432 17 D N 0.352 120.687 120.400 -0.108 0.000 2.144 17 D HA -0.143 4.533 4.640 0.060 0.000 0.199 17 D C 2.219 178.519 176.300 0.000 0.000 0.984 17 D CA 1.453 55.427 54.000 -0.043 0.000 0.834 17 D CB 0.007 40.786 40.800 -0.035 0.000 0.955 17 D HN 0.291 nan 8.370 nan 0.000 0.465 18 A N 0.494 123.326 122.820 0.020 0.000 2.070 18 A HA -0.009 4.347 4.320 0.060 0.000 0.220 18 A C 2.199 179.832 177.584 0.082 0.000 1.159 18 A CA 1.717 53.780 52.037 0.044 0.000 0.656 18 A CB -0.650 18.378 19.000 0.046 0.000 0.800 18 A HN 0.289 nan 8.150 nan 0.000 0.453 19 G N -1.519 107.385 108.800 0.173 0.000 2.985 19 G HA2 0.360 4.356 3.960 0.060 0.000 0.209 19 G HA3 0.360 4.356 3.960 0.060 0.000 0.209 19 G C 0.238 175.200 174.900 0.104 0.000 1.165 19 G CA 0.171 45.383 45.100 0.187 0.000 0.776 19 G HN 0.418 nan 8.290 nan 0.000 0.541 20 L N 1.216 122.462 121.223 0.038 0.000 2.307 20 L HA 0.757 5.133 4.340 0.060 0.000 0.284 20 L C -0.797 175.956 176.870 -0.195 0.000 1.023 20 L CA -0.187 54.611 54.840 -0.070 0.000 0.810 20 L CB 2.206 44.236 42.059 -0.049 0.000 1.231 20 L HN -0.121 nan 8.230 nan 0.000 0.423 21 T N 3.511 117.787 114.554 -0.464 0.000 2.933 21 T HA 0.532 4.918 4.350 0.060 0.000 0.305 21 T C -1.211 172.876 174.700 -1.022 0.000 1.092 21 T CA -0.396 61.323 62.100 -0.633 0.000 1.008 21 T CB 1.174 69.710 68.868 -0.554 0.000 1.102 21 T HN 0.657 nan 8.240 nan 0.000 0.469 22 c N 1.920 120.132 118.600 -0.647 0.000 2.561 22 c HA 0.562 5.169 4.570 0.060 0.000 0.319 22 c C 0.294 174.189 174.090 -0.324 0.000 1.198 22 c CA -0.909 55.104 56.329 -0.526 0.000 1.665 22 c CB 1.479 43.850 42.510 -0.230 0.000 2.258 22 c HN 0.952 nan 8.230 nan 0.000 0.493 23 Q N 1.066 120.801 119.800 -0.108 0.000 2.286 23 Q HA 0.398 4.775 4.340 0.060 0.000 0.265 23 Q C 1.038 177.079 176.000 0.068 0.000 1.080 23 Q CA 1.091 56.973 55.803 0.132 0.000 0.906 23 Q CB 0.127 29.043 28.738 0.297 0.000 1.227 23 Q HN 1.209 nan 8.270 nan 0.000 0.409 24 G N 2.569 111.402 108.800 0.056 0.000 2.179 24 G HA2 -0.179 3.817 3.960 0.060 0.000 0.257 24 G HA3 -0.179 3.817 3.960 0.060 0.000 0.257 24 G C -0.148 174.759 174.900 0.013 0.000 1.010 24 G CA 0.218 45.341 45.100 0.038 0.000 0.736 24 G HN 1.101 nan 8.290 nan 0.000 0.513 25 A N -1.603 121.210 122.820 -0.012 0.000 2.608 25 A HA 0.896 5.252 4.320 0.060 0.000 0.292 25 A C -0.104 177.453 177.584 -0.045 0.000 1.066 25 A CA 0.660 52.684 52.037 -0.022 0.000 0.676 25 A CB 0.838 19.828 19.000 -0.017 0.000 1.277 25 A HN 1.793 nan 8.150 nan 0.000 0.413 26 S N 0.543 116.222 115.700 -0.036 0.000 2.562 26 S HA 0.557 5.063 4.470 0.060 0.000 0.275 26 S C -1.744 172.829 174.600 -0.046 0.000 1.281 26 S CA -1.285 56.889 58.200 -0.043 0.000 1.045 26 S CB 0.778 63.962 63.200 -0.026 0.000 0.962 26 S HN 0.362 nan 8.310 nan 0.000 0.503 27 P HA -0.059 nan 4.420 nan 0.000 0.225 27 P C 1.215 178.502 177.300 -0.023 0.000 1.148 27 P CA 0.910 63.982 63.100 -0.046 0.000 0.779 27 P CB -0.057 31.612 31.700 -0.053 0.000 0.780 28 S N -2.994 112.695 115.700 -0.019 0.000 2.522 28 S HA 0.077 4.583 4.470 0.060 0.000 0.227 28 S C 0.959 175.552 174.600 -0.012 0.000 0.986 28 S CA 0.212 58.406 58.200 -0.010 0.000 0.929 28 S CB -0.420 62.776 63.200 -0.007 0.000 0.769 28 S HN 0.034 nan 8.310 nan 0.000 0.529 29 S N 0.114 115.805 115.700 -0.016 0.000 2.423 29 S HA 0.541 5.047 4.470 0.060 0.000 0.213 29 S C -1.287 173.304 174.600 -0.016 0.000 1.131 29 S CA -0.505 57.685 58.200 -0.016 0.000 1.155 29 S CB 1.036 64.228 63.200 -0.013 0.000 1.202 29 S HN 0.441 nan 8.310 nan 0.000 0.441 30 V N 3.751 123.656 119.914 -0.015 0.000 2.760 30 V HA 0.772 4.928 4.120 0.060 0.000 0.309 30 V C -0.376 175.715 176.094 -0.005 0.000 1.077 30 V CA -0.390 61.905 62.300 -0.009 0.000 0.910 30 V CB 2.238 34.055 31.823 -0.009 0.000 1.008 30 V HN 0.724 nan 8.190 nan 0.000 0.424 31 S N 4.780 120.481 115.700 0.001 0.000 2.452 31 S HA 0.465 4.971 4.470 0.060 0.000 0.284 31 S C 0.107 174.716 174.600 0.015 0.000 1.171 31 S CA -0.142 58.056 58.200 -0.002 0.000 1.064 31 S CB 0.196 63.391 63.200 -0.008 0.000 0.967 31 S HN 1.011 nan 8.310 nan 0.000 0.484 32 K N 3.141 123.548 120.400 0.011 0.000 3.490 32 K HA -0.102 4.254 4.320 0.060 0.000 0.273 32 K C -2.539 174.157 176.600 0.161 0.000 0.916 32 K CA 0.502 56.814 56.287 0.042 0.000 0.718 32 K CB -0.893 31.559 32.500 -0.079 0.000 1.477 32 K HN 0.448 nan 8.250 nan 0.000 0.452 33 P HA 0.129 nan 4.420 nan 0.000 0.272 33 P C -0.305 177.099 177.300 0.173 0.000 1.223 33 P CA -0.128 63.052 63.100 0.134 0.000 0.784 33 P CB 0.877 32.618 31.700 0.067 0.000 0.923 34 I N 2.233 122.869 120.570 0.110 0.000 2.499 34 I HA 0.286 4.492 4.170 0.060 0.000 0.288 34 I C -1.230 174.882 176.117 -0.008 0.000 1.048 34 I CA -1.458 59.837 61.300 -0.007 0.000 1.062 34 I CB 1.682 39.564 38.000 -0.197 0.000 1.238 34 I HN 0.096 nan 8.210 nan 0.000 0.426 35 L N 8.529 129.740 121.223 -0.019 0.000 2.265 35 L HA 0.512 4.888 4.340 0.060 0.000 0.288 35 L C -1.297 175.553 176.870 -0.033 0.000 1.058 35 L CA -0.011 54.831 54.840 0.003 0.000 0.809 35 L CB 0.972 43.045 42.059 0.023 0.000 1.179 35 L HN 0.496 nan 8.230 nan 0.000 0.429 36 L N 6.239 127.455 121.223 -0.013 0.000 2.282 36 L HA 0.550 4.926 4.340 0.060 0.000 0.288 36 L C -0.727 176.230 176.870 0.145 0.000 1.033 36 L CA -0.877 53.860 54.840 -0.172 0.000 0.807 36 L CB 1.629 43.368 42.059 -0.532 0.000 1.209 36 L HN 0.294 nan 8.230 nan 0.000 0.423 37 V N 4.598 124.654 119.914 0.236 0.000 2.357 37 V HA 0.366 4.523 4.120 0.060 0.000 0.284 37 V C -1.907 174.522 176.094 0.559 0.000 1.018 37 V CA -1.615 60.895 62.300 0.350 0.000 0.841 37 V CB 1.393 33.345 31.823 0.215 0.000 0.991 37 V HN 0.601 nan 8.190 nan 0.000 0.437 38 P HA 0.251 nan 4.420 nan 0.000 0.275 38 P C 0.194 177.576 177.300 0.137 0.000 1.266 38 P CA 0.109 63.363 63.100 0.258 0.000 0.793 38 P CB 1.135 32.920 31.700 0.142 0.000 1.074 39 G N -0.442 108.389 108.800 0.051 0.000 2.522 39 G HA2 0.361 4.358 3.960 0.060 0.000 0.304 39 G HA3 0.361 4.358 3.960 0.060 0.000 0.304 39 G C -0.536 174.276 174.900 -0.146 0.000 1.210 39 G CA -0.404 44.567 45.100 -0.214 0.000 0.960 39 G HN 0.420 nan 8.290 nan 0.000 0.497 40 T N -0.036 114.398 114.554 -0.199 0.000 2.908 40 T HA 0.376 4.762 4.350 0.060 0.000 0.301 40 T C 1.458 176.119 174.700 -0.065 0.000 1.019 40 T CA 1.469 63.505 62.100 -0.107 0.000 1.152 40 T CB 0.717 69.508 68.868 -0.127 0.000 0.966 40 T HN 1.843 nan 8.240 nan 0.000 0.540 41 G N 2.363 111.173 108.800 0.016 0.000 2.136 41 G HA2 -0.204 3.792 3.960 0.060 0.000 0.242 41 G HA3 -0.204 3.792 3.960 0.060 0.000 0.242 41 G C 0.253 175.197 174.900 0.073 0.000 0.989 41 G CA 0.280 45.397 45.100 0.027 0.000 0.682 41 G HN 1.302 nan 8.290 nan 0.000 0.522 42 T N -2.644 112.005 114.554 0.159 0.000 2.864 42 T HA 0.807 5.193 4.350 0.060 0.000 0.299 42 T C 0.064 174.895 174.700 0.218 0.000 1.166 42 T CA 0.474 62.693 62.100 0.197 0.000 1.007 42 T CB 2.193 71.125 68.868 0.107 0.000 1.219 42 T HN 1.279 nan 8.240 nan 0.000 0.506 43 T N -1.550 113.120 114.554 0.194 0.000 2.897 43 T HA 0.611 4.997 4.350 0.060 0.000 0.278 43 T C 1.741 176.466 174.700 0.042 0.000 0.981 43 T CA -0.166 61.989 62.100 0.092 0.000 0.973 43 T CB 0.763 69.678 68.868 0.078 0.000 1.092 43 T HN 0.964 nan 8.240 nan 0.000 0.543 44 G N 0.897 109.746 108.800 0.082 0.000 2.514 44 G HA2 -0.092 3.905 3.960 0.060 0.000 0.217 44 G HA3 -0.092 3.905 3.960 0.060 0.000 0.217 44 G C -0.921 173.837 174.900 -0.236 0.000 1.198 44 G CA 0.794 45.931 45.100 0.062 0.000 0.780 44 G HN 0.642 nan 8.290 nan 0.000 0.565 45 P HA -0.076 nan 4.420 nan 0.000 0.215 45 P C 1.925 179.091 177.300 -0.223 0.000 1.153 45 P CA 1.300 64.135 63.100 -0.443 0.000 0.853 45 P CB -0.057 31.441 31.700 -0.337 0.000 0.788 46 Q N -1.042 118.677 119.800 -0.134 0.000 2.124 46 Q HA -0.103 4.274 4.340 0.060 0.000 0.202 46 Q C 2.241 178.141 176.000 -0.168 0.000 0.977 46 Q CA 1.471 57.216 55.803 -0.097 0.000 0.850 46 Q CB -0.496 28.237 28.738 -0.008 0.000 0.901 46 Q HN 0.212 nan 8.270 nan 0.000 0.429 47 S N -0.539 114.998 115.700 -0.272 0.000 2.377 47 S HA -0.010 4.496 4.470 0.060 0.000 0.223 47 S C 0.975 175.151 174.600 -0.705 0.000 1.030 47 S CA 0.917 58.776 58.200 -0.567 0.000 0.970 47 S CB 0.117 62.747 63.200 -0.950 0.000 0.830 47 S HN 0.294 nan 8.310 nan 0.000 0.473 48 F N 0.877 120.755 119.950 -0.119 0.000 2.767 48 F HA 0.231 4.794 4.527 0.060 0.000 0.323 48 F C 1.353 177.056 175.800 -0.163 0.000 1.091 48 F CA -0.481 57.453 58.000 -0.110 0.000 1.192 48 F CB -0.070 38.913 39.000 -0.028 0.000 1.056 48 F HN 0.101 nan 8.300 nan 0.000 0.571 49 D N -0.283 120.070 120.400 -0.079 0.000 2.348 49 D HA -0.109 4.567 4.640 0.060 0.000 0.216 49 D C 1.562 177.804 176.300 -0.096 0.000 0.970 49 D CA 1.215 55.147 54.000 -0.112 0.000 0.889 49 D CB -0.693 40.008 40.800 -0.166 0.000 0.912 49 D HN 0.247 nan 8.370 nan 0.000 0.524 50 S N -1.435 114.198 115.700 -0.111 0.000 2.556 50 S HA 0.132 4.638 4.470 0.060 0.000 0.216 50 S C 0.739 175.237 174.600 -0.170 0.000 0.970 50 S CA 0.095 58.214 58.200 -0.135 0.000 0.912 50 S CB -0.481 62.630 63.200 -0.147 0.000 0.790 50 S HN 0.513 nan 8.310 nan 0.000 0.504 51 N N -0.663 117.947 118.700 -0.151 0.000 3.067 51 N HA 0.238 5.015 4.740 0.060 0.000 0.213 51 N C 0.605 175.938 175.510 -0.296 0.000 1.522 51 N CA -0.515 52.371 53.050 -0.273 0.000 1.273 51 N CB -0.658 37.661 38.487 -0.279 0.000 0.931 51 N HN 0.203 nan 8.380 nan 0.000 0.799 52 W N 0.866 122.176 121.300 0.017 0.000 2.699 52 W HA 0.416 5.113 4.660 0.061 0.000 0.249 52 W C 1.520 178.032 176.519 -0.011 0.000 1.280 52 W CA -0.012 57.330 57.345 -0.005 0.000 1.345 52 W CB -0.115 29.309 29.460 -0.060 0.000 1.128 52 W HN 0.196 nan 8.180 nan 0.000 0.642 53 I N 1.616 122.276 120.570 0.150 0.000 2.133 53 I HA -0.221 3.985 4.170 0.060 0.000 0.238 53 I C -0.117 176.051 176.117 0.084 0.000 1.074 53 I CA 1.171 62.541 61.300 0.116 0.000 1.342 53 I CB -1.670 36.351 38.000 0.036 0.000 1.053 53 I HN -0.202 nan 8.210 nan 0.000 0.404 54 P HA -0.139 nan 4.420 nan 0.000 0.217 54 P C 1.972 179.254 177.300 -0.031 0.000 1.150 54 P CA 1.587 64.676 63.100 -0.018 0.000 0.832 54 P CB -0.033 31.623 31.700 -0.072 0.000 0.787 55 L N 0.344 121.502 121.223 -0.108 0.000 2.093 55 L HA -0.122 4.254 4.340 0.060 0.000 0.208 55 L C 2.870 179.812 176.870 0.120 0.000 1.085 55 L CA 2.048 56.808 54.840 -0.134 0.000 0.755 55 L CB -1.125 40.626 42.059 -0.514 0.000 0.904 55 L HN 0.111 nan 8.230 nan 0.000 0.435 56 S N -1.795 114.045 115.700 0.234 0.000 2.406 56 S HA -0.141 4.366 4.470 0.060 0.000 0.228 56 S C 1.911 176.707 174.600 0.326 0.000 1.020 56 S CA 1.343 59.747 58.200 0.340 0.000 0.965 56 S CB -0.613 62.748 63.200 0.269 0.000 0.798 56 S HN 0.317 nan 8.310 nan 0.000 0.488 57 T N 2.592 117.274 114.554 0.212 0.000 2.788 57 T HA -0.091 4.295 4.350 0.060 0.000 0.268 57 T C 1.780 176.562 174.700 0.136 0.000 1.044 57 T CA 1.622 63.823 62.100 0.167 0.000 1.139 57 T CB -0.407 68.530 68.868 0.115 0.000 0.867 57 T HN 0.580 nan 8.240 nan 0.000 0.454 58 Q N 0.076 119.947 119.800 0.118 0.000 2.488 58 Q HA 0.196 4.572 4.340 0.060 0.000 0.211 58 Q C 1.583 177.663 176.000 0.134 0.000 0.967 58 Q CA 0.479 56.337 55.803 0.091 0.000 0.926 58 Q CB -0.089 28.676 28.738 0.045 0.000 0.992 58 Q HN 0.468 nan 8.270 nan 0.000 0.506 59 L N -1.504 119.847 121.223 0.214 0.000 2.640 59 L HA 0.259 4.635 4.340 0.060 0.000 0.230 59 L C 0.988 177.909 176.870 0.086 0.000 1.123 59 L CA 0.306 55.287 54.840 0.236 0.000 0.900 59 L CB 0.553 42.871 42.059 0.432 0.000 1.146 59 L HN 0.351 nan 8.230 nan 0.000 0.484 60 G N -1.141 107.691 108.800 0.054 0.000 2.163 60 G HA2 -0.267 3.730 3.960 0.060 0.000 0.213 60 G HA3 -0.267 3.730 3.960 0.060 0.000 0.213 60 G C -0.123 174.671 174.900 -0.176 0.000 0.991 60 G CA -0.524 44.516 45.100 -0.100 0.000 0.653 60 G HN 0.193 nan 8.290 nan 0.000 0.518 61 Y N 0.632 120.975 120.300 0.071 0.000 2.432 61 Y HA 0.644 5.230 4.550 0.060 0.000 0.322 61 Y C 1.006 176.948 175.900 0.070 0.000 1.246 61 Y CA -0.195 57.946 58.100 0.068 0.000 1.268 61 Y CB 1.411 39.921 38.460 0.083 0.000 1.276 61 Y HN -0.006 nan 8.280 nan 0.000 0.499 62 T N 5.092 119.787 114.554 0.235 0.000 2.781 62 T HA 0.265 4.651 4.350 0.060 0.000 0.305 62 T C -2.716 172.087 174.700 0.172 0.000 1.001 62 T CA -1.629 60.567 62.100 0.159 0.000 0.950 62 T CB 0.532 69.454 68.868 0.090 0.000 0.955 62 T HN 0.250 nan 8.240 nan 0.000 0.471 63 P HA 0.353 nan 4.420 nan 0.000 0.276 63 P C -0.752 176.665 177.300 0.195 0.000 1.235 63 P CA -0.347 62.895 63.100 0.237 0.000 0.772 63 P CB 0.420 32.314 31.700 0.323 0.000 0.871 64 c N 3.851 122.523 118.600 0.120 0.000 2.707 64 c HA 0.829 5.435 4.570 0.060 0.000 0.313 64 c C -0.562 173.585 174.090 0.094 0.000 1.209 64 c CA -0.162 56.089 56.329 -0.129 0.000 1.635 64 c CB 1.017 43.444 42.510 -0.139 0.000 2.206 64 c HN 0.860 nan 8.230 nan 0.000 0.485 65 W N 1.148 122.481 121.300 0.054 0.000 3.075 65 W HA 0.823 5.519 4.660 0.060 0.000 0.334 65 W C -1.295 175.273 176.519 0.082 0.000 1.243 65 W CA -1.272 56.121 57.345 0.080 0.000 1.170 65 W CB 0.081 29.629 29.460 0.146 0.000 1.452 65 W HN 0.766 nan 8.180 nan 0.000 0.572 66 I N 0.067 120.829 120.570 0.321 0.000 2.648 66 I HA 0.825 5.031 4.170 0.060 0.000 0.304 66 I C -0.377 175.867 176.117 0.211 0.000 1.009 66 I CA -1.108 60.309 61.300 0.196 0.000 1.114 66 I CB 2.349 40.431 38.000 0.137 0.000 1.293 66 I HN 0.409 nan 8.210 nan 0.000 0.449 67 S N 4.316 120.054 115.700 0.063 0.000 2.112 67 S HA 0.399 4.905 4.470 0.060 0.000 0.151 67 S C -2.498 171.917 174.600 -0.308 0.000 1.723 67 S CA -0.826 57.356 58.200 -0.031 0.000 1.263 67 S CB 0.322 63.558 63.200 0.061 0.000 1.194 67 S HN 0.536 nan 8.310 nan 0.000 0.419 68 P HA 0.190 nan 4.420 nan 0.000 0.266 68 P C -2.470 174.563 177.300 -0.445 0.000 1.215 68 P CA -0.885 61.708 63.100 -0.845 0.000 0.763 68 P CB -0.039 31.281 31.700 -0.635 0.000 0.806 69 P HA 0.278 nan 4.420 nan 0.000 0.282 69 P C -2.646 174.566 177.300 -0.147 0.000 1.249 69 P CA -2.122 60.814 63.100 -0.273 0.000 0.806 69 P CB 0.280 31.856 31.700 -0.206 0.000 0.984 70 P HA 0.313 nan 4.420 nan 0.000 0.298 70 P C -0.512 176.754 177.300 -0.058 0.000 1.365 70 P CA -0.672 62.320 63.100 -0.180 0.000 0.835 70 P CB 0.005 31.716 31.700 0.018 0.000 0.948 71 F N 2.333 122.257 119.950 -0.043 0.000 3.067 71 F HA -0.245 4.318 4.527 0.060 0.000 0.279 71 F C 1.195 176.965 175.800 -0.049 0.000 0.945 71 F CA 0.316 58.292 58.000 -0.040 0.000 0.948 71 F CB -1.980 37.002 39.000 -0.029 0.000 0.898 71 F HN 0.297 nan 8.300 nan 0.000 0.746 72 M N -2.373 117.232 119.600 0.009 0.000 2.818 72 M HA -0.294 4.223 4.480 0.060 0.000 0.194 72 M C 0.938 177.246 176.300 0.013 0.000 0.586 72 M CA 0.929 56.225 55.300 -0.007 0.000 0.664 72 M CB -2.079 30.523 32.600 0.003 0.000 2.418 72 M HN 0.556 nan 8.290 nan 0.000 0.517 73 L N -1.567 119.681 121.223 0.042 0.000 2.529 73 L HA 0.070 4.446 4.340 0.060 0.000 0.223 73 L C 1.268 178.157 176.870 0.032 0.000 1.113 73 L CA 0.172 55.039 54.840 0.045 0.000 0.861 73 L CB -0.135 41.972 42.059 0.081 0.000 1.012 73 L HN 0.326 nan 8.230 nan 0.000 0.461 74 N N 0.123 118.833 118.700 0.017 0.000 2.413 74 N HA -0.012 4.764 4.740 0.060 0.000 0.266 74 N C -0.282 175.230 175.510 0.004 0.000 1.238 74 N CA -0.409 52.651 53.050 0.016 0.000 0.972 74 N CB 0.447 38.944 38.487 0.017 0.000 1.210 74 N HN -0.099 nan 8.380 nan 0.000 0.547 75 D N -0.287 120.114 120.400 0.001 0.000 2.982 75 D HA -0.107 4.570 4.640 0.060 0.000 0.222 75 D C 0.484 176.759 176.300 -0.041 0.000 1.124 75 D CA 0.703 54.688 54.000 -0.024 0.000 0.810 75 D CB 0.301 41.093 40.800 -0.012 0.000 1.152 75 D HN 0.454 nan 8.370 nan 0.000 0.538 76 T N 3.877 118.370 114.554 -0.101 0.000 2.803 76 T HA -0.221 4.165 4.350 0.060 0.000 0.269 76 T C 1.751 176.349 174.700 -0.169 0.000 1.052 76 T CA 1.415 63.427 62.100 -0.145 0.000 1.136 76 T CB -0.022 68.704 68.868 -0.236 0.000 0.864 76 T HN 0.546 nan 8.240 nan 0.000 0.467 77 Q N 0.106 119.790 119.800 -0.193 0.000 2.167 77 Q HA -0.034 4.342 4.340 0.060 0.000 0.202 77 Q C 2.459 178.556 176.000 0.162 0.000 0.970 77 Q CA 0.974 56.766 55.803 -0.019 0.000 0.855 77 Q CB -0.209 28.557 28.738 0.047 0.000 0.911 77 Q HN 0.373 nan 8.270 nan 0.000 0.438 78 V N 1.416 121.395 119.914 0.109 0.000 2.488 78 V HA -0.178 3.978 4.120 0.060 0.000 0.246 78 V C 1.584 177.799 176.094 0.201 0.000 1.046 78 V CA 1.311 63.701 62.300 0.149 0.000 1.053 78 V CB -0.444 31.457 31.823 0.130 0.000 0.679 78 V HN 0.368 nan 8.190 nan 0.000 0.458 79 N N 0.453 119.239 118.700 0.142 0.000 2.149 79 N HA -0.152 4.624 4.740 0.060 0.000 0.188 79 N C 1.858 177.469 175.510 0.168 0.000 1.019 79 N CA 1.967 55.099 53.050 0.138 0.000 0.857 79 N CB -0.656 37.850 38.487 0.032 0.000 0.997 79 N HN 0.434 nan 8.380 nan 0.000 0.426 80 T N 1.316 115.954 114.554 0.140 0.000 2.867 80 T HA -0.064 4.322 4.350 0.060 0.000 0.268 80 T C 1.606 176.310 174.700 0.005 0.000 1.057 80 T CA 0.897 63.081 62.100 0.140 0.000 1.136 80 T CB -0.094 68.965 68.868 0.318 0.000 0.874 80 T HN 0.396 nan 8.240 nan 0.000 0.466 81 E N 0.175 120.366 120.200 -0.014 0.000 2.110 81 E HA -0.144 4.242 4.350 0.060 0.000 0.193 81 E C 1.854 178.193 176.600 -0.435 0.000 0.988 81 E CA 1.130 57.344 56.400 -0.311 0.000 0.804 81 E CB -0.277 29.200 29.700 -0.372 0.000 0.745 81 E HN 0.598 nan 8.360 nan 0.000 0.458 82 Y N 0.350 120.510 120.300 -0.234 0.000 2.224 82 Y HA -0.202 4.384 4.550 0.060 0.000 0.289 82 Y C 2.413 178.236 175.900 -0.128 0.000 1.146 82 Y CA 1.307 59.301 58.100 -0.178 0.000 1.182 82 Y CB -0.159 38.248 38.460 -0.089 0.000 0.983 82 Y HN 0.068 nan 8.280 nan 0.000 0.524 83 M N -0.933 118.710 119.600 0.070 0.000 2.123 83 M HA -0.168 4.348 4.480 0.060 0.000 0.263 83 M C 1.952 178.243 176.300 -0.015 0.000 1.069 83 M CA 1.343 56.670 55.300 0.044 0.000 1.133 83 M CB -0.239 32.402 32.600 0.069 0.000 1.356 83 M HN 0.138 nan 8.290 nan 0.000 0.415 84 V N 1.308 121.168 119.914 -0.090 0.000 2.295 84 V HA -0.302 3.855 4.120 0.060 0.000 0.246 84 V C 2.037 178.143 176.094 0.020 0.000 1.049 84 V CA 2.299 64.553 62.300 -0.077 0.000 1.024 84 V CB -1.260 30.415 31.823 -0.246 0.000 0.648 84 V HN 0.600 nan 8.190 nan 0.000 0.447 85 N N 0.529 119.194 118.700 -0.059 0.000 2.104 85 N HA -0.165 4.612 4.740 0.060 0.000 0.190 85 N C 1.726 177.231 175.510 -0.009 0.000 1.024 85 N CA 1.720 54.745 53.050 -0.042 0.000 0.853 85 N CB -0.331 37.988 38.487 -0.280 0.000 1.008 85 N HN 0.418 nan 8.380 nan 0.000 0.424 86 A N 0.420 123.229 122.820 -0.018 0.000 1.902 86 A HA -0.073 4.283 4.320 0.060 0.000 0.217 86 A C 2.310 179.913 177.584 0.031 0.000 1.181 86 A CA 1.241 53.283 52.037 0.008 0.000 0.623 86 A CB -0.793 18.220 19.000 0.022 0.000 0.818 86 A HN 0.411 nan 8.150 nan 0.000 0.443 87 I N -0.444 120.147 120.570 0.035 0.000 2.226 87 I HA -0.229 3.978 4.170 0.060 0.000 0.245 87 I C 2.590 178.751 176.117 0.074 0.000 1.100 87 I CA 1.742 63.073 61.300 0.051 0.000 1.374 87 I CB -0.607 37.410 38.000 0.027 0.000 1.057 87 I HN 0.259 nan 8.210 nan 0.000 0.413 88 T N 0.751 115.342 114.554 0.061 0.000 2.720 88 T HA -0.195 4.191 4.350 0.060 0.000 0.268 88 T C 2.034 176.801 174.700 0.112 0.000 1.037 88 T CA 1.566 63.713 62.100 0.078 0.000 1.144 88 T CB -0.338 68.579 68.868 0.083 0.000 0.864 88 T HN 0.490 nan 8.240 nan 0.000 0.444 89 A N 1.062 123.929 122.820 0.078 0.000 1.873 89 A HA 0.083 4.439 4.320 0.060 0.000 0.215 89 A C 2.295 179.920 177.584 0.069 0.000 1.186 89 A CA 1.089 53.163 52.037 0.062 0.000 0.616 89 A CB -0.757 18.259 19.000 0.026 0.000 0.823 89 A HN 0.470 nan 8.150 nan 0.000 0.442 90 L N -2.174 119.093 121.223 0.073 0.000 2.156 90 L HA -0.129 4.247 4.340 0.060 0.000 0.208 90 L C 2.533 179.467 176.870 0.107 0.000 1.095 90 L CA 1.309 56.189 54.840 0.067 0.000 0.770 90 L CB -0.559 41.533 42.059 0.055 0.000 0.914 90 L HN 0.588 nan 8.230 nan 0.000 0.439 91 Y N 0.937 121.245 120.300 0.013 0.000 2.145 91 Y HA -0.284 4.302 4.550 0.060 0.000 0.286 91 Y C 2.520 178.427 175.900 0.012 0.000 1.145 91 Y CA 1.532 59.641 58.100 0.015 0.000 1.148 91 Y CB -0.205 38.265 38.460 0.017 0.000 0.981 91 Y HN 0.085 nan 8.280 nan 0.000 0.507 92 A N -0.070 122.832 122.820 0.137 0.000 1.898 92 A HA -0.053 4.303 4.320 0.060 0.000 0.216 92 A C 2.403 179.969 177.584 -0.029 0.000 1.181 92 A CA 1.520 53.573 52.037 0.028 0.000 0.620 92 A CB -1.655 17.399 19.000 0.089 0.000 0.819 92 A HN 0.581 nan 8.150 nan 0.000 0.442 93 G N -0.353 108.447 108.800 -0.001 0.000 2.509 93 G HA2 -0.032 3.964 3.960 0.060 0.000 0.218 93 G HA3 -0.032 3.964 3.960 0.060 0.000 0.218 93 G C 1.413 176.293 174.900 -0.033 0.000 1.124 93 G CA 1.386 46.477 45.100 -0.014 0.000 0.776 93 G HN 0.890 nan 8.290 nan 0.000 0.547 94 S N -1.210 114.456 115.700 -0.057 0.000 2.575 94 S HA 0.445 4.951 4.470 0.060 0.000 0.237 94 S C 1.344 175.878 174.600 -0.109 0.000 0.975 94 S CA 0.633 58.794 58.200 -0.066 0.000 0.960 94 S CB 0.245 63.418 63.200 -0.045 0.000 0.822 94 S HN 1.384 nan 8.310 nan 0.000 0.472 95 G N 2.176 110.897 108.800 -0.130 0.000 2.165 95 G HA2 -0.239 3.757 3.960 0.060 0.000 0.226 95 G HA3 -0.239 3.757 3.960 0.060 0.000 0.226 95 G C 0.050 174.803 174.900 -0.245 0.000 1.035 95 G CA -0.378 44.637 45.100 -0.142 0.000 0.744 95 G HN 0.534 nan 8.290 nan 0.000 0.501 96 N N -0.648 117.794 118.700 -0.430 0.000 2.727 96 N HA -0.153 4.623 4.740 0.060 0.000 0.251 96 N C -0.429 174.541 175.510 -0.900 0.000 1.040 96 N CA 1.552 54.062 53.050 -0.900 0.000 0.712 96 N CB -1.167 37.068 38.487 -0.420 0.000 0.912 96 N HN 0.758 nan 8.380 nan 0.000 0.545 97 N N 0.892 119.170 118.700 -0.704 0.000 2.314 97 N HA 0.239 5.015 4.740 0.060 0.000 0.304 97 N C 0.194 175.671 175.510 -0.055 0.000 1.073 97 N CA -0.513 52.370 53.050 -0.278 0.000 0.822 97 N CB 1.679 40.090 38.487 -0.128 0.000 1.280 97 N HN 0.067 nan 8.380 nan 0.000 0.489 98 K N 1.113 121.615 120.400 0.171 0.000 2.380 98 K HA 0.217 4.573 4.320 0.060 0.000 0.267 98 K C -0.042 176.655 176.600 0.162 0.000 0.990 98 K CA 0.124 56.568 56.287 0.261 0.000 0.946 98 K CB 0.446 33.050 32.500 0.173 0.000 0.937 98 K HN 0.464 nan 8.250 nan 0.000 0.491 99 L N -0.556 120.759 121.223 0.153 0.000 2.409 99 L HA 0.674 5.050 4.340 0.060 0.000 0.262 99 L C -2.769 174.143 176.870 0.069 0.000 0.992 99 L CA -2.569 52.340 54.840 0.115 0.000 0.817 99 L CB 2.069 44.195 42.059 0.112 0.000 1.350 99 L HN 0.395 nan 8.230 nan 0.000 0.411 100 P HA 0.275 nan 4.420 nan 0.000 0.277 100 P C -1.056 176.209 177.300 -0.060 0.000 1.240 100 P CA -0.360 62.721 63.100 -0.032 0.000 0.798 100 P CB 2.032 33.676 31.700 -0.094 0.000 0.979 101 V N 3.600 123.472 119.914 -0.071 0.000 2.540 101 V HA 0.419 4.576 4.120 0.060 0.000 0.302 101 V C 0.138 176.161 176.094 -0.117 0.000 1.035 101 V CA -0.686 61.575 62.300 -0.066 0.000 0.873 101 V CB 1.631 33.446 31.823 -0.013 0.000 0.992 101 V HN 0.464 nan 8.190 nan 0.000 0.428 102 L N 5.339 126.472 121.223 -0.149 0.000 2.362 102 L HA 0.906 5.283 4.340 0.060 0.000 0.275 102 L C -0.023 176.804 176.870 -0.071 0.000 0.998 102 L CA 0.144 54.865 54.840 -0.198 0.000 0.820 102 L CB 2.190 44.034 42.059 -0.358 0.000 1.270 102 L HN 0.909 nan 8.230 nan 0.000 0.415 103 T N 0.238 114.837 114.554 0.075 0.000 2.901 103 T HA 0.581 4.968 4.350 0.060 0.000 0.293 103 T C -1.602 173.402 174.700 0.507 0.000 1.084 103 T CA -0.611 61.661 62.100 0.287 0.000 1.008 103 T CB 1.729 70.706 68.868 0.182 0.000 1.170 103 T HN 0.609 nan 8.240 nan 0.000 0.509 104 W N 1.269 122.751 121.300 0.303 0.000 2.883 104 W HA 0.642 5.337 4.660 0.059 0.000 0.335 104 W C 0.662 177.227 176.519 0.076 0.000 1.083 104 W CA 0.316 57.772 57.345 0.184 0.000 1.233 104 W CB 1.496 31.015 29.460 0.098 0.000 1.412 104 W HN 1.267 nan 8.180 nan 0.000 0.490 105 S N 1.716 117.222 115.700 -0.323 0.000 4.054 105 S HA -0.445 4.061 4.470 0.060 0.000 0.618 105 S C 1.570 176.054 174.600 -0.193 0.000 2.026 105 S CA 2.071 60.030 58.200 -0.402 0.000 4.205 105 S CB -1.506 61.191 63.200 -0.839 0.000 0.233 105 S HN 0.859 nan 8.310 nan 0.000 0.612 106 Q N 1.009 120.697 119.800 -0.187 0.000 2.248 106 Q HA -0.125 4.251 4.340 0.060 0.000 0.208 106 Q C 2.150 178.137 176.000 -0.022 0.000 0.984 106 Q CA 2.042 57.786 55.803 -0.098 0.000 0.875 106 Q CB -1.129 27.555 28.738 -0.091 0.000 0.910 106 Q HN 0.809 nan 8.270 nan 0.000 0.433 107 G N -0.136 108.676 108.800 0.020 0.000 2.469 107 G HA2 -0.276 3.720 3.960 0.060 0.000 0.220 107 G HA3 -0.276 3.720 3.960 0.060 0.000 0.220 107 G C 1.239 176.204 174.900 0.110 0.000 1.136 107 G CA 0.839 46.005 45.100 0.109 0.000 0.759 107 G HN 0.536 nan 8.290 nan 0.000 0.562 108 G N 0.569 109.404 108.800 0.058 0.000 2.408 108 G HA2 -0.072 3.924 3.960 0.060 0.000 0.217 108 G HA3 -0.072 3.924 3.960 0.060 0.000 0.217 108 G C 1.709 176.711 174.900 0.170 0.000 1.150 108 G CA 0.941 46.080 45.100 0.064 0.000 0.776 108 G HN 0.416 nan 8.290 nan 0.000 0.542 109 L N 0.893 122.160 121.223 0.073 0.000 2.046 109 L HA 0.029 4.405 4.340 0.060 0.000 0.208 109 L C 2.853 179.889 176.870 0.277 0.000 1.077 109 L CA 1.357 56.323 54.840 0.209 0.000 0.747 109 L CB -0.522 41.588 42.059 0.085 0.000 0.896 109 L HN 0.069 nan 8.230 nan 0.000 0.432 110 V N 0.119 120.146 119.914 0.187 0.000 2.295 110 V HA -0.303 3.853 4.120 0.060 0.000 0.246 110 V C 2.808 179.066 176.094 0.273 0.000 1.049 110 V CA 1.679 64.105 62.300 0.211 0.000 1.024 110 V CB -1.300 30.603 31.823 0.134 0.000 0.648 110 V HN 0.622 nan 8.190 nan 0.000 0.447 111 A N -0.680 122.273 122.820 0.223 0.000 1.877 111 A HA -0.303 4.054 4.320 0.060 0.000 0.216 111 A C 2.164 179.878 177.584 0.217 0.000 1.186 111 A CA 2.233 54.386 52.037 0.192 0.000 0.620 111 A CB -0.561 18.530 19.000 0.152 0.000 0.822 111 A HN 0.527 nan 8.150 nan 0.000 0.443 112 Q N -1.295 118.669 119.800 0.273 0.000 2.167 112 Q HA -0.136 4.240 4.340 0.060 0.000 0.202 112 Q C 1.853 178.008 176.000 0.259 0.000 0.970 112 Q CA 1.431 57.357 55.803 0.206 0.000 0.855 112 Q CB -0.366 28.484 28.738 0.188 0.000 0.911 112 Q HN 0.805 nan 8.270 nan 0.000 0.438 113 W N 0.020 121.451 121.300 0.218 0.000 2.358 113 W HA -0.080 4.616 4.660 0.059 0.000 0.303 113 W C 1.583 178.346 176.519 0.406 0.000 1.208 113 W CA 1.725 59.280 57.345 0.350 0.000 1.274 113 W CB -0.511 29.165 29.460 0.360 0.000 1.138 113 W HN 0.306 nan 8.180 nan 0.000 0.515 114 G N 1.132 110.222 108.800 0.484 0.000 2.421 114 G HA2 -0.263 3.733 3.960 0.060 0.000 0.216 114 G HA3 -0.263 3.733 3.960 0.060 0.000 0.216 114 G C 1.650 176.699 174.900 0.247 0.000 1.171 114 G CA 1.060 46.375 45.100 0.358 0.000 0.775 114 G HN 0.252 nan 8.290 nan 0.000 0.543 115 L N 0.480 121.777 121.223 0.123 0.000 2.141 115 L HA -0.051 4.326 4.340 0.060 0.000 0.209 115 L C 3.114 179.929 176.870 -0.092 0.000 1.094 115 L CA 1.348 56.200 54.840 0.020 0.000 0.763 115 L CB -0.449 41.606 42.059 -0.007 0.000 0.908 115 L HN 0.178 nan 8.230 nan 0.000 0.437 116 T N -0.848 113.588 114.554 -0.197 0.000 2.809 116 T HA -0.064 4.322 4.350 0.060 0.000 0.260 116 T C 1.314 175.580 174.700 -0.725 0.000 1.039 116 T CA 1.295 63.067 62.100 -0.547 0.000 1.141 116 T CB -0.141 68.223 68.868 -0.840 0.000 0.869 116 T HN 0.124 nan 8.240 nan 0.000 0.437 117 F N -0.467 119.313 119.950 -0.283 0.000 2.731 117 F HA 0.404 4.968 4.527 0.063 0.000 0.298 117 F C 0.029 175.481 175.800 -0.580 0.000 1.106 117 F CA -0.615 57.108 58.000 -0.461 0.000 1.329 117 F CB 0.270 38.882 39.000 -0.646 0.000 1.100 117 F HN 0.025 nan 8.300 nan 0.000 0.592 118 F N 0.762 120.649 119.950 -0.104 0.000 2.453 118 F HA 0.387 4.950 4.527 0.059 0.000 0.358 118 F C -1.858 173.882 175.800 -0.101 0.000 1.129 118 F CA -2.872 55.067 58.000 -0.101 0.000 1.200 118 F CB 0.582 39.561 39.000 -0.034 0.000 1.431 118 F HN -0.202 nan 8.300 nan 0.000 0.503 119 P HA -0.237 nan 4.420 nan 0.000 0.217 119 P C 1.836 179.117 177.300 -0.032 0.000 1.148 119 P CA 1.841 64.910 63.100 -0.052 0.000 0.828 119 P CB 0.157 31.806 31.700 -0.084 0.000 0.783 120 S N -0.106 115.586 115.700 -0.014 0.000 2.419 120 S HA -0.167 4.339 4.470 0.060 0.000 0.233 120 S C 1.809 176.368 174.600 -0.067 0.000 1.016 120 S CA 1.315 59.491 58.200 -0.040 0.000 0.974 120 S CB -1.586 61.597 63.200 -0.028 0.000 0.786 120 S HN 0.356 nan 8.310 nan 0.000 0.492 121 I N -1.732 118.822 120.570 -0.027 0.000 3.578 121 I HA 0.252 4.459 4.170 0.060 0.000 0.295 121 I C 2.257 178.332 176.117 -0.070 0.000 1.280 121 I CA -0.178 61.085 61.300 -0.061 0.000 1.347 121 I CB -0.201 37.794 38.000 -0.009 0.000 1.051 121 I HN 0.030 nan 8.210 nan 0.000 0.460 122 R N 1.907 122.373 120.500 -0.056 0.000 2.105 122 R HA -0.102 4.275 4.340 0.060 0.000 0.239 122 R C 2.238 178.500 176.300 -0.064 0.000 1.135 122 R CA 1.820 57.888 56.100 -0.054 0.000 0.967 122 R CB -0.410 29.856 30.300 -0.057 0.000 0.861 122 R HN 0.626 nan 8.270 nan 0.000 0.442 123 S N -0.041 115.604 115.700 -0.092 0.000 2.631 123 S HA 0.113 4.619 4.470 0.060 0.000 0.217 123 S C 1.182 175.704 174.600 -0.130 0.000 0.958 123 S CA 0.071 58.221 58.200 -0.084 0.000 0.920 123 S CB 0.302 63.456 63.200 -0.076 0.000 0.776 123 S HN 0.225 nan 8.310 nan 0.000 0.517 124 K N 0.489 120.771 120.400 -0.197 0.000 2.367 124 K HA 0.285 4.641 4.320 0.060 0.000 0.195 124 K C -0.490 176.109 176.600 -0.001 0.000 1.060 124 K CA 0.071 56.201 56.287 -0.262 0.000 1.022 124 K CB 0.851 33.034 32.500 -0.529 0.000 0.894 124 K HN 0.215 nan 8.250 nan 0.000 0.540 125 V N 2.318 122.226 119.914 -0.010 0.000 2.383 125 V HA 0.011 4.167 4.120 0.060 0.000 0.275 125 V C 0.615 176.724 176.094 0.026 0.000 1.036 125 V CA -0.055 62.257 62.300 0.020 0.000 0.889 125 V CB 1.339 33.164 31.823 0.003 0.000 0.985 125 V HN 0.106 nan 8.190 nan 0.000 0.459 126 D N 3.741 124.167 120.400 0.043 0.000 2.103 126 D HA 0.000 4.676 4.640 0.060 0.000 0.199 126 D C 0.913 177.219 176.300 0.011 0.000 0.978 126 D CA 1.161 55.185 54.000 0.039 0.000 0.829 126 D CB 0.390 41.225 40.800 0.059 0.000 0.981 126 D HN 0.734 nan 8.370 nan 0.000 0.464 127 R N -1.591 118.906 120.500 -0.005 0.000 2.728 127 R HA 0.441 4.818 4.340 0.060 0.000 0.274 127 R C -2.117 174.153 176.300 -0.050 0.000 1.032 127 R CA -0.963 55.119 56.100 -0.030 0.000 0.866 127 R CB 0.417 30.697 30.300 -0.034 0.000 1.263 127 R HN 0.047 nan 8.270 nan 0.000 0.475 128 L N 1.659 122.843 121.223 -0.064 0.000 2.356 128 L HA 0.588 4.964 4.340 0.060 0.000 0.277 128 L C -1.303 175.487 176.870 -0.134 0.000 0.996 128 L CA -0.768 54.026 54.840 -0.076 0.000 0.822 128 L CB 1.924 43.964 42.059 -0.032 0.000 1.256 128 L HN 0.845 nan 8.230 nan 0.000 0.413 129 M N 5.792 125.270 119.600 -0.204 0.000 2.023 129 M HA 0.772 5.288 4.480 0.060 0.000 0.325 129 M C -1.149 174.898 176.300 -0.421 0.000 0.963 129 M CA -0.363 54.718 55.300 -0.364 0.000 0.928 129 M CB 1.024 33.352 32.600 -0.453 0.000 1.429 129 M HN 0.685 nan 8.290 nan 0.000 0.404 130 A N 4.809 127.406 122.820 -0.372 0.000 2.288 130 A HA 0.786 5.142 4.320 0.060 0.000 0.320 130 A C -1.487 175.901 177.584 -0.328 0.000 1.217 130 A CA -0.427 51.474 52.037 -0.226 0.000 0.840 130 A CB 0.264 19.249 19.000 -0.025 0.000 1.179 130 A HN 0.724 nan 8.150 nan 0.000 0.504 131 F N 1.954 121.954 119.950 0.084 0.000 2.404 131 F HA 0.521 5.086 4.527 0.063 0.000 0.354 131 F C 1.145 177.075 175.800 0.216 0.000 1.122 131 F CA 0.419 58.516 58.000 0.162 0.000 1.080 131 F CB 1.696 40.806 39.000 0.183 0.000 1.131 131 F HN 0.997 nan 8.300 nan 0.000 0.471 132 A N 3.062 126.089 122.820 0.344 0.000 2.687 132 A HA -0.174 4.182 4.320 0.060 0.000 0.299 132 A C -2.506 175.107 177.584 0.047 0.000 1.497 132 A CA -0.286 51.897 52.037 0.243 0.000 0.751 132 A CB -2.186 16.977 19.000 0.271 0.000 1.048 132 A HN 0.357 nan 8.150 nan 0.000 0.464 133 P HA 0.341 nan 4.420 nan 0.000 0.275 133 P C -0.623 176.378 177.300 -0.498 0.000 1.227 133 P CA 0.196 63.036 63.100 -0.433 0.000 0.781 133 P CB 0.791 32.004 31.700 -0.811 0.000 0.906 134 D N 2.061 122.205 120.400 -0.427 0.000 2.736 134 D HA 0.063 4.739 4.640 0.060 0.000 0.293 134 D C 0.389 176.586 176.300 -0.172 0.000 1.241 134 D CA -0.739 53.109 54.000 -0.254 0.000 0.965 134 D CB -0.516 40.196 40.800 -0.146 0.000 0.992 134 D HN 0.183 nan 8.370 nan 0.000 0.510 135 Y N 1.029 121.331 120.300 0.003 0.000 2.274 135 Y HA -0.042 4.544 4.550 0.061 0.000 0.290 135 Y C 1.909 177.840 175.900 0.052 0.000 1.145 135 Y CA 0.806 58.930 58.100 0.040 0.000 1.203 135 Y CB -0.078 38.398 38.460 0.027 0.000 0.984 135 Y HN 0.104 nan 8.280 nan 0.000 0.533 136 K N -0.041 120.452 120.400 0.155 0.000 2.397 136 K HA 0.319 4.675 4.320 0.060 0.000 0.202 136 K C 0.906 177.539 176.600 0.055 0.000 1.022 136 K CA 0.455 56.806 56.287 0.107 0.000 1.141 136 K CB 0.263 32.811 32.500 0.080 0.000 0.857 136 K HN 0.361 nan 8.250 nan 0.000 0.514 137 G N 1.228 110.045 108.800 0.028 0.000 2.645 137 G HA2 -0.274 3.723 3.960 0.060 0.000 0.239 137 G HA3 -0.274 3.723 3.960 0.060 0.000 0.239 137 G C -0.496 174.380 174.900 -0.040 0.000 1.331 137 G CA -0.114 44.980 45.100 -0.011 0.000 0.890 137 G HN 0.192 nan 8.290 nan 0.000 0.572 138 T N -1.581 112.939 114.554 -0.056 0.000 2.916 138 T HA 0.583 4.969 4.350 0.060 0.000 0.298 138 T C 1.478 176.138 174.700 -0.066 0.000 1.031 138 T CA 0.690 62.749 62.100 -0.070 0.000 0.993 138 T CB 1.411 70.214 68.868 -0.108 0.000 1.045 138 T HN 2.032 nan 8.240 nan 0.000 0.454 139 V N 3.974 123.856 119.914 -0.054 0.000 2.970 139 V HA 0.137 4.293 4.120 0.060 0.000 0.260 139 V C 2.115 178.166 176.094 -0.072 0.000 1.100 139 V CA 1.062 63.331 62.300 -0.052 0.000 1.122 139 V CB -1.073 30.730 31.823 -0.033 0.000 0.721 139 V HN 0.843 nan 8.190 nan 0.000 0.483 140 L N 0.680 121.853 121.223 -0.083 0.000 2.362 140 L HA 0.075 4.451 4.340 0.060 0.000 0.219 140 L C 2.785 179.583 176.870 -0.120 0.000 1.134 140 L CA 1.181 55.965 54.840 -0.094 0.000 0.807 140 L CB -0.688 41.312 42.059 -0.097 0.000 0.927 140 L HN 0.443 nan 8.230 nan 0.000 0.447 141 A N 0.232 122.968 122.820 -0.140 0.000 2.123 141 A HA 0.090 4.447 4.320 0.060 0.000 0.214 141 A C 2.356 179.804 177.584 -0.227 0.000 1.152 141 A CA 0.898 52.823 52.037 -0.187 0.000 0.728 141 A CB -0.684 18.197 19.000 -0.199 0.000 0.814 141 A HN 0.392 nan 8.150 nan 0.000 0.464 142 G N 1.278 109.972 108.800 -0.176 0.000 2.553 142 G HA2 -0.255 3.742 3.960 0.060 0.000 0.218 142 G HA3 -0.255 3.742 3.960 0.060 0.000 0.218 142 G C -0.213 174.574 174.900 -0.188 0.000 1.195 142 G CA 1.488 46.483 45.100 -0.175 0.000 0.779 142 G HN 0.495 nan 8.290 nan 0.000 0.577 143 P HA -0.027 nan 4.420 nan 0.000 0.218 143 P C 2.041 179.251 177.300 -0.149 0.000 1.148 143 P CA 0.699 63.727 63.100 -0.119 0.000 0.822 143 P CB -0.104 31.543 31.700 -0.089 0.000 0.784 144 L N -0.803 120.305 121.223 -0.192 0.000 2.093 144 L HA -0.144 4.232 4.340 0.060 0.000 0.208 144 L C 1.892 178.579 176.870 -0.305 0.000 1.085 144 L CA 1.462 56.177 54.840 -0.209 0.000 0.755 144 L CB -1.075 40.857 42.059 -0.212 0.000 0.904 144 L HN -0.005 nan 8.230 nan 0.000 0.435 145 D N 0.806 120.901 120.400 -0.509 0.000 2.097 145 D HA -0.162 4.514 4.640 0.060 0.000 0.195 145 D C 2.251 178.331 176.300 -0.366 0.000 0.989 145 D CA 1.609 55.068 54.000 -0.901 0.000 0.827 145 D CB -0.060 39.921 40.800 -1.365 0.000 0.966 145 D HN 0.276 nan 8.370 nan 0.000 0.456 146 A N 0.433 123.128 122.820 -0.209 0.000 2.019 146 A HA -0.083 4.274 4.320 0.060 0.000 0.219 146 A C 2.209 179.785 177.584 -0.012 0.000 1.164 146 A CA 0.794 52.802 52.037 -0.048 0.000 0.644 146 A CB -0.618 18.354 19.000 -0.047 0.000 0.805 146 A HN 0.231 nan 8.150 nan 0.000 0.449 147 L N -1.519 119.676 121.223 -0.048 0.000 2.591 147 L HA 0.214 4.591 4.340 0.060 0.000 0.228 147 L C 1.489 178.368 176.870 0.014 0.000 1.133 147 L CA 0.368 55.197 54.840 -0.019 0.000 0.880 147 L CB -0.209 41.826 42.059 -0.040 0.000 1.033 147 L HN 0.527 nan 8.230 nan 0.000 0.450 148 A N -0.011 122.837 122.820 0.047 0.000 2.872 148 A HA -0.172 4.184 4.320 0.060 0.000 0.273 148 A C 0.945 178.580 177.584 0.086 0.000 1.442 148 A CA 0.898 53.014 52.037 0.133 0.000 0.801 148 A CB -2.188 16.887 19.000 0.126 0.000 1.031 148 A HN 0.417 nan 8.150 nan 0.000 0.582 149 V N -3.242 116.681 119.914 0.015 0.000 3.085 149 V HA 0.579 4.735 4.120 0.060 0.000 0.345 149 V C 0.474 176.554 176.094 -0.022 0.000 1.397 149 V CA 0.433 62.733 62.300 0.000 0.000 1.165 149 V CB 0.379 32.185 31.823 -0.028 0.000 1.153 149 V HN 0.694 nan 8.190 nan 0.000 0.495 150 S N 2.111 117.799 115.700 -0.020 0.000 2.462 150 S HA 0.834 5.340 4.470 0.060 0.000 0.294 150 S C 0.583 175.265 174.600 0.138 0.000 1.144 150 S CA 0.116 58.271 58.200 -0.075 0.000 1.088 150 S CB 1.530 64.442 63.200 -0.481 0.000 1.009 150 S HN 0.921 nan 8.310 nan 0.000 0.484 151 A N 4.509 127.381 122.820 0.087 0.000 2.386 151 A HA 0.420 4.776 4.320 0.060 0.000 0.246 151 A C -1.498 176.215 177.584 0.216 0.000 1.089 151 A CA -1.130 50.982 52.037 0.126 0.000 0.790 151 A CB -0.548 18.489 19.000 0.061 0.000 1.042 151 A HN 0.529 nan 8.150 nan 0.000 0.497 152 P HA -0.229 nan 4.420 nan 0.000 0.215 152 P C 1.752 179.131 177.300 0.131 0.000 1.163 152 P CA 2.607 65.788 63.100 0.136 0.000 0.894 152 P CB -0.030 31.699 31.700 0.048 0.000 0.791 153 S N -1.717 114.023 115.700 0.066 0.000 2.453 153 S HA -0.071 4.435 4.470 0.060 0.000 0.231 153 S C 1.909 176.522 174.600 0.022 0.000 1.005 153 S CA 0.973 59.186 58.200 0.022 0.000 0.949 153 S CB -1.523 61.670 63.200 -0.012 0.000 0.774 153 S HN -0.056 nan 8.310 nan 0.000 0.510 154 V N 0.074 120.007 119.914 0.030 0.000 2.453 154 V HA -0.056 4.101 4.120 0.060 0.000 0.247 154 V C 2.187 178.252 176.094 -0.048 0.000 1.048 154 V CA 1.430 63.702 62.300 -0.047 0.000 1.049 154 V CB -1.021 30.740 31.823 -0.103 0.000 0.672 154 V HN 0.573 nan 8.190 nan 0.000 0.457 155 W N 0.457 121.729 121.300 -0.048 0.000 2.335 155 W HA -0.201 4.495 4.660 0.060 0.000 0.311 155 W C 2.709 179.201 176.519 -0.046 0.000 1.213 155 W CA 1.709 59.029 57.345 -0.041 0.000 1.274 155 W CB -0.340 29.098 29.460 -0.037 0.000 1.148 155 W HN 0.224 nan 8.180 nan 0.000 0.498 156 Q N -0.521 119.392 119.800 0.187 0.000 2.224 156 Q HA -0.184 4.193 4.340 0.060 0.000 0.203 156 Q C 1.687 177.701 176.000 0.024 0.000 0.970 156 Q CA 1.034 56.877 55.803 0.067 0.000 0.865 156 Q CB -0.309 28.415 28.738 -0.023 0.000 0.922 156 Q HN 0.449 nan 8.270 nan 0.000 0.445 157 Q N 0.082 119.882 119.800 0.001 0.000 2.280 157 Q HA 0.076 4.452 4.340 0.060 0.000 0.202 157 Q C -0.353 175.625 176.000 -0.036 0.000 0.903 157 Q CA 0.078 55.864 55.803 -0.029 0.000 0.948 157 Q CB 0.681 29.381 28.738 -0.063 0.000 1.058 157 Q HN 0.123 nan 8.270 nan 0.000 0.493 158 T N 1.462 116.004 114.554 -0.021 0.000 2.817 158 T HA 0.120 4.506 4.350 0.060 0.000 0.293 158 T C 0.216 174.917 174.700 0.003 0.000 0.964 158 T CA -0.255 61.821 62.100 -0.040 0.000 1.085 158 T CB 1.269 70.094 68.868 -0.071 0.000 0.921 158 T HN 0.025 nan 8.240 nan 0.000 0.502 159 T N 3.117 117.667 114.554 -0.007 0.000 2.871 159 T HA 0.361 4.747 4.350 0.060 0.000 0.296 159 T C 1.509 176.231 174.700 0.037 0.000 0.998 159 T CA 0.984 63.095 62.100 0.019 0.000 1.162 159 T CB 0.117 68.989 68.868 0.008 0.000 0.947 159 T HN 1.004 nan 8.240 nan 0.000 0.536 160 G N 2.798 111.634 108.800 0.060 0.000 2.176 160 G HA2 -0.282 3.714 3.960 0.060 0.000 0.232 160 G HA3 -0.282 3.714 3.960 0.060 0.000 0.232 160 G C 0.429 175.383 174.900 0.089 0.000 0.986 160 G CA 0.079 45.221 45.100 0.070 0.000 0.643 160 G HN 1.188 nan 8.290 nan 0.000 0.522 161 S N 0.107 115.865 115.700 0.095 0.000 2.580 161 S HA 0.635 5.141 4.470 0.060 0.000 0.266 161 S C 1.857 176.525 174.600 0.113 0.000 1.354 161 S CA 0.597 58.866 58.200 0.115 0.000 1.008 161 S CB 1.544 64.811 63.200 0.112 0.000 0.898 161 S HN 1.736 nan 8.310 nan 0.000 0.555 162 A N 1.223 124.105 122.820 0.103 0.000 1.933 162 A HA -0.015 4.341 4.320 0.060 0.000 0.218 162 A C 2.078 179.748 177.584 0.143 0.000 1.175 162 A CA 1.466 53.565 52.037 0.104 0.000 0.628 162 A CB -0.977 18.062 19.000 0.066 0.000 0.814 162 A HN 0.947 nan 8.150 nan 0.000 0.444 163 L N 0.121 121.405 121.223 0.101 0.000 2.017 163 L HA -0.154 4.222 4.340 0.060 0.000 0.208 163 L C 2.857 179.884 176.870 0.261 0.000 1.073 163 L CA 2.514 57.413 54.840 0.099 0.000 0.745 163 L CB -0.503 41.472 42.059 -0.141 0.000 0.894 163 L HN 0.578 nan 8.230 nan 0.000 0.432 164 T N -5.016 109.651 114.554 0.188 0.000 2.915 164 T HA -0.134 4.252 4.350 0.060 0.000 0.269 164 T C 1.693 176.535 174.700 0.236 0.000 1.071 164 T CA 1.502 63.735 62.100 0.223 0.000 1.132 164 T CB -0.855 68.103 68.868 0.151 0.000 0.878 164 T HN 0.339 nan 8.240 nan 0.000 0.479 165 T N 2.095 116.775 114.554 0.209 0.000 2.777 165 T HA 0.150 4.536 4.350 0.060 0.000 0.266 165 T C 2.502 177.353 174.700 0.251 0.000 1.040 165 T CA 1.157 63.375 62.100 0.196 0.000 1.141 165 T CB -0.778 68.187 68.868 0.161 0.000 0.868 165 T HN 0.592 nan 8.240 nan 0.000 0.444 166 A N 1.366 124.384 122.820 0.330 0.000 1.902 166 A HA -0.033 4.324 4.320 0.060 0.000 0.217 166 A C 2.245 180.041 177.584 0.354 0.000 1.181 166 A CA 1.337 53.622 52.037 0.412 0.000 0.623 166 A CB -0.865 18.439 19.000 0.505 0.000 0.818 166 A HN 0.403 nan 8.150 nan 0.000 0.443 167 L N 0.019 121.509 121.223 0.445 0.000 2.012 167 L HA -0.164 4.212 4.340 0.060 0.000 0.210 167 L C 2.515 179.443 176.870 0.096 0.000 1.073 167 L CA 2.600 57.619 54.840 0.297 0.000 0.748 167 L CB -0.585 41.751 42.059 0.462 0.000 0.891 167 L HN 0.515 nan 8.230 nan 0.000 0.431 168 R N -0.755 119.833 120.500 0.146 0.000 2.073 168 R HA -0.168 4.208 4.340 0.060 0.000 0.234 168 R C 1.952 178.288 176.300 0.061 0.000 1.134 168 R CA 1.792 57.952 56.100 0.101 0.000 0.952 168 R CB -0.326 30.052 30.300 0.130 0.000 0.850 168 R HN 0.424 nan 8.270 nan 0.000 0.433 169 N N 0.412 119.175 118.700 0.105 0.000 2.381 169 N HA -0.087 4.689 4.740 0.060 0.000 0.182 169 N C 1.158 176.687 175.510 0.032 0.000 1.025 169 N CA 1.264 54.397 53.050 0.138 0.000 0.888 169 N CB -0.040 38.611 38.487 0.273 0.000 0.965 169 N HN 0.367 nan 8.380 nan 0.000 0.438 170 A N -0.343 122.305 122.820 -0.285 0.000 2.208 170 A HA 0.411 4.768 4.320 0.060 0.000 0.209 170 A C 1.439 178.754 177.584 -0.448 0.000 1.161 170 A CA 0.809 52.380 52.037 -0.777 0.000 0.782 170 A CB -0.185 18.021 19.000 -1.323 0.000 0.816 170 A HN 0.288 nan 8.150 nan 0.000 0.477 171 G N -2.201 106.456 108.800 -0.239 0.000 2.144 171 G HA2 -0.109 3.887 3.960 0.060 0.000 0.218 171 G HA3 -0.109 3.887 3.960 0.060 0.000 0.218 171 G C 1.020 175.820 174.900 -0.167 0.000 0.988 171 G CA 0.279 45.281 45.100 -0.164 0.000 0.659 171 G HN 1.239 nan 8.290 nan 0.000 0.522 172 G N -0.137 108.548 108.800 -0.191 0.000 2.848 172 G HA2 0.297 4.293 3.960 0.060 0.000 0.208 172 G HA3 0.297 4.293 3.960 0.060 0.000 0.208 172 G C 1.308 176.144 174.900 -0.107 0.000 1.152 172 G CA 0.710 45.709 45.100 -0.170 0.000 0.789 172 G HN 0.595 nan 8.290 nan 0.000 0.531 173 L N 0.900 122.109 121.223 -0.023 0.000 2.629 173 L HA 0.188 4.564 4.340 0.060 0.000 0.230 173 L C 0.314 177.243 176.870 0.098 0.000 1.151 173 L CA 0.135 54.986 54.840 0.019 0.000 0.924 173 L CB 0.125 42.273 42.059 0.148 0.000 1.137 173 L HN 0.000 nan 8.230 nan 0.000 0.457 174 T N 0.044 114.625 114.554 0.045 0.000 2.856 174 T HA 0.262 4.648 4.350 0.060 0.000 0.283 174 T C -0.250 174.414 174.700 -0.059 0.000 1.008 174 T CA -0.568 61.576 62.100 0.074 0.000 0.997 174 T CB 1.819 70.729 68.868 0.069 0.000 0.992 174 T HN 0.199 nan 8.240 nan 0.000 0.454 175 Q N 2.600 122.358 119.800 -0.070 0.000 2.361 175 Q HA 0.284 4.660 4.340 0.060 0.000 0.276 175 Q C 0.022 175.972 176.000 -0.082 0.000 1.022 175 Q CA 0.133 55.873 55.803 -0.104 0.000 0.898 175 Q CB 0.465 29.146 28.738 -0.094 0.000 1.246 175 Q HN 0.693 nan 8.270 nan 0.000 0.410 176 I N 1.784 122.301 120.570 -0.089 0.000 3.445 176 I HA 0.079 4.286 4.170 0.060 0.000 0.288 176 I C 0.457 176.538 176.117 -0.059 0.000 1.198 176 I CA 0.076 61.329 61.300 -0.079 0.000 1.417 176 I CB 1.061 39.005 38.000 -0.093 0.000 1.205 176 I HN 0.669 nan 8.210 nan 0.000 0.448 177 V N -2.455 117.427 119.914 -0.053 0.000 3.019 177 V HA 0.586 4.742 4.120 0.060 0.000 0.317 177 V C -2.792 173.276 176.094 -0.043 0.000 1.094 177 V CA -2.710 59.566 62.300 -0.040 0.000 1.000 177 V CB 0.892 32.697 31.823 -0.030 0.000 1.060 177 V HN -0.140 nan 8.190 nan 0.000 0.443 178 P HA 0.243 nan 4.420 nan 0.000 0.260 178 P C -0.459 176.810 177.300 -0.052 0.000 1.185 178 P CA 0.801 63.877 63.100 -0.039 0.000 0.763 178 P CB 0.063 31.747 31.700 -0.027 0.000 0.776 179 T N 2.667 117.183 114.554 -0.064 0.000 2.861 179 T HA 0.499 4.886 4.350 0.060 0.000 0.287 179 T C -0.361 174.287 174.700 -0.087 0.000 1.003 179 T CA -0.472 61.582 62.100 -0.076 0.000 0.977 179 T CB 1.250 70.070 68.868 -0.080 0.000 0.996 179 T HN 0.091 nan 8.240 nan 0.000 0.448 180 T N 3.944 118.433 114.554 -0.110 0.000 2.792 180 T HA 0.472 4.859 4.350 0.060 0.000 0.280 180 T C -0.452 174.163 174.700 -0.140 0.000 0.990 180 T CA -0.904 61.121 62.100 -0.124 0.000 0.960 180 T CB 0.614 69.385 68.868 -0.162 0.000 0.939 180 T HN 0.405 nan 8.240 nan 0.000 0.439 181 N N 3.232 121.893 118.700 -0.064 0.000 2.443 181 N HA 0.328 5.105 4.740 0.060 0.000 0.269 181 N C -1.348 174.221 175.510 0.099 0.000 0.985 181 N CA -0.639 52.418 53.050 0.011 0.000 0.921 181 N CB 1.964 40.514 38.487 0.104 0.000 1.195 181 N HN 0.401 nan 8.380 nan 0.000 0.492 182 L N 4.603 125.852 121.223 0.043 0.000 2.296 182 L HA 0.506 4.882 4.340 0.060 0.000 0.286 182 L C -1.240 175.862 176.870 0.388 0.000 1.023 182 L CA -0.452 54.490 54.840 0.169 0.000 0.812 182 L CB 0.129 42.251 42.059 0.104 0.000 1.223 182 L HN 0.582 nan 8.230 nan 0.000 0.421 183 Y N 2.000 122.411 120.300 0.184 0.000 2.689 183 Y HA 0.713 5.296 4.550 0.054 0.000 0.333 183 Y C -1.139 174.886 175.900 0.207 0.000 1.190 183 Y CA -1.286 56.932 58.100 0.197 0.000 1.063 183 Y CB 1.286 39.834 38.460 0.148 0.000 1.294 183 Y HN 0.475 nan 8.280 nan 0.000 0.466 184 S N -0.162 115.716 115.700 0.297 0.000 2.526 184 S HA 0.683 5.189 4.470 0.060 0.000 0.293 184 S C 0.470 175.181 174.600 0.185 0.000 1.092 184 S CA -0.148 58.145 58.200 0.155 0.000 0.980 184 S CB 1.466 64.761 63.200 0.158 0.000 1.048 184 S HN 1.343 nan 8.310 nan 0.000 0.483 185 A N 2.489 125.370 122.820 0.103 0.000 2.067 185 A HA 0.033 4.389 4.320 0.060 0.000 0.219 185 A C 1.720 179.359 177.584 0.091 0.000 1.158 185 A CA 1.840 53.944 52.037 0.113 0.000 0.661 185 A CB -0.952 18.090 19.000 0.070 0.000 0.801 185 A HN 1.095 nan 8.150 nan 0.000 0.452 186 T N -2.301 112.295 114.554 0.071 0.000 3.244 186 T HA 0.133 4.519 4.350 0.060 0.000 0.254 186 T C 0.129 174.867 174.700 0.064 0.000 1.024 186 T CA -0.139 61.988 62.100 0.045 0.000 0.920 186 T CB -0.334 68.537 68.868 0.005 0.000 1.042 186 T HN 0.278 nan 8.240 nan 0.000 0.572 187 D N 3.076 123.541 120.400 0.108 0.000 2.450 187 D HA -0.044 4.632 4.640 0.060 0.000 0.247 187 D C 1.204 177.538 176.300 0.056 0.000 1.162 187 D CA 0.114 54.192 54.000 0.131 0.000 0.879 187 D CB 0.952 41.866 40.800 0.189 0.000 1.163 187 D HN 0.568 nan 8.370 nan 0.000 0.472 188 E N 4.584 124.806 120.200 0.036 0.000 2.479 188 E HA -0.054 4.333 4.350 0.060 0.000 0.193 188 E C 0.896 177.447 176.600 -0.082 0.000 1.049 188 E CA 0.121 56.513 56.400 -0.014 0.000 0.870 188 E CB 0.280 29.980 29.700 -0.000 0.000 0.944 188 E HN 0.420 nan 8.360 nan 0.000 0.492 189 I N 0.609 121.076 120.570 -0.171 0.000 3.443 189 I HA 0.114 4.320 4.170 0.060 0.000 0.277 189 I C 0.766 176.718 176.117 -0.275 0.000 1.169 189 I CA 0.240 61.350 61.300 -0.317 0.000 1.419 189 I CB 0.163 37.736 38.000 -0.711 0.000 1.331 189 I HN -0.162 nan 8.210 nan 0.000 0.458 190 V N 3.937 123.708 119.914 -0.238 0.000 2.350 190 V HA 0.461 4.618 4.120 0.060 0.000 0.276 190 V C -0.285 175.784 176.094 -0.041 0.000 1.028 190 V CA -0.361 61.862 62.300 -0.128 0.000 0.860 190 V CB 1.412 33.187 31.823 -0.080 0.000 0.990 190 V HN 0.294 nan 8.190 nan 0.000 0.453 191 Q N 4.764 124.539 119.800 -0.042 0.000 2.418 191 Q HA 0.505 4.881 4.340 0.060 0.000 0.282 191 Q C -2.916 173.075 176.000 -0.014 0.000 1.044 191 Q CA -1.940 53.858 55.803 -0.009 0.000 0.813 191 Q CB 3.109 31.841 28.738 -0.010 0.000 1.428 191 Q HN 0.363 nan 8.270 nan 0.000 0.402 192 P HA 0.298 nan 4.420 nan 0.000 0.284 192 P C -0.181 177.147 177.300 0.047 0.000 1.253 192 P CA -0.155 62.959 63.100 0.024 0.000 0.800 192 P CB 0.905 32.617 31.700 0.022 0.000 0.961 193 Q N 1.188 121.048 119.800 0.099 0.000 2.073 193 Q HA 0.091 4.467 4.340 0.060 0.000 0.215 193 Q C 1.101 177.252 176.000 0.253 0.000 0.776 193 Q CA 0.159 56.086 55.803 0.207 0.000 1.008 193 Q CB 0.624 29.526 28.738 0.273 0.000 1.196 193 Q HN 0.397 nan 8.270 nan 0.000 0.458 194 V N -1.764 118.237 119.914 0.145 0.000 3.406 194 V HA 0.038 4.195 4.120 0.060 0.000 0.263 194 V C 1.865 178.019 176.094 0.101 0.000 1.172 194 V CA 1.459 63.826 62.300 0.112 0.000 1.140 194 V CB -0.157 31.708 31.823 0.070 0.000 0.784 194 V HN 0.219 nan 8.190 nan 0.000 0.467 195 S N -0.020 115.744 115.700 0.107 0.000 2.501 195 S HA -0.002 4.504 4.470 0.060 0.000 0.220 195 S C 1.232 175.887 174.600 0.092 0.000 0.997 195 S CA 0.567 58.812 58.200 0.076 0.000 0.919 195 S CB -1.046 62.180 63.200 0.044 0.000 0.778 195 S HN 0.844 nan 8.310 nan 0.000 0.523 196 N N 1.174 119.968 118.700 0.158 0.000 2.725 196 N HA -0.210 4.566 4.740 0.060 0.000 0.251 196 N C -0.353 175.244 175.510 0.145 0.000 1.031 196 N CA 0.563 53.720 53.050 0.178 0.000 0.720 196 N CB -1.197 37.350 38.487 0.100 0.000 0.930 196 N HN 0.815 nan 8.380 nan 0.000 0.543 197 S N -1.907 113.841 115.700 0.080 0.000 2.656 197 S HA 0.537 5.044 4.470 0.060 0.000 0.273 197 S C -2.595 171.657 174.600 -0.579 0.000 1.168 197 S CA -0.917 57.186 58.200 -0.162 0.000 0.817 197 S CB 1.959 65.099 63.200 -0.100 0.000 1.146 197 S HN -0.148 nan 8.310 nan 0.000 0.475 198 P HA 0.031 nan 4.420 nan 0.000 0.222 198 P C 1.181 178.198 177.300 -0.471 0.000 1.142 198 P CA 0.914 63.264 63.100 -1.250 0.000 0.788 198 P CB -0.127 31.137 31.700 -0.725 0.000 0.767 199 L N -1.683 119.389 121.223 -0.252 0.000 2.291 199 L HA -0.038 4.339 4.340 0.060 0.000 0.214 199 L C 0.610 177.445 176.870 -0.057 0.000 1.120 199 L CA 0.570 55.352 54.840 -0.098 0.000 0.799 199 L CB -0.741 41.290 42.059 -0.047 0.000 0.925 199 L HN -0.019 nan 8.230 nan 0.000 0.446 200 D N -0.589 119.779 120.400 -0.054 0.000 2.399 200 D HA -0.057 4.619 4.640 0.060 0.000 0.241 200 D C 1.109 177.373 176.300 -0.061 0.000 1.133 200 D CA 0.213 54.201 54.000 -0.021 0.000 0.890 200 D CB 1.597 42.422 40.800 0.042 0.000 1.201 200 D HN -0.180 nan 8.370 nan 0.000 0.432 201 S N 0.531 116.182 115.700 -0.082 0.000 2.399 201 S HA -0.127 4.379 4.470 0.060 0.000 0.231 201 S C 1.630 176.182 174.600 -0.080 0.000 1.022 201 S CA 1.021 59.187 58.200 -0.058 0.000 0.983 201 S CB 0.115 63.276 63.200 -0.066 0.000 0.803 201 S HN 0.376 nan 8.310 nan 0.000 0.480 202 S N -0.095 115.415 115.700 -0.317 0.000 2.603 202 S HA 0.195 4.702 4.470 0.060 0.000 0.220 202 S C 0.036 174.597 174.600 -0.066 0.000 0.967 202 S CA -0.318 57.677 58.200 -0.341 0.000 0.920 202 S CB -0.174 62.560 63.200 -0.775 0.000 0.773 202 S HN 0.643 nan 8.310 nan 0.000 0.529 203 Y N 2.087 122.273 120.300 -0.190 0.000 2.319 203 Y HA 0.477 5.050 4.550 0.038 0.000 0.328 203 Y C -0.447 175.345 175.900 -0.181 0.000 1.133 203 Y CA -0.492 57.520 58.100 -0.146 0.000 1.265 203 Y CB 0.340 38.686 38.460 -0.190 0.000 1.218 203 Y HN 0.022 nan 8.280 nan 0.000 0.508 204 L N 6.967 127.915 121.223 -0.459 0.000 2.385 204 L HA 0.353 4.729 4.340 0.060 0.000 0.273 204 L C -0.992 175.588 176.870 -0.483 0.000 0.990 204 L CA -0.985 53.618 54.840 -0.394 0.000 0.821 204 L CB 1.325 43.162 42.059 -0.370 0.000 1.279 204 L HN 0.526 nan 8.230 nan 0.000 0.412 205 F N 3.653 123.593 119.950 -0.017 0.000 2.572 205 F HA 0.055 4.604 4.527 0.037 0.000 0.370 205 F C 1.334 177.093 175.800 -0.067 0.000 1.103 205 F CA 0.582 58.609 58.000 0.045 0.000 1.286 205 F CB 0.117 39.173 39.000 0.092 0.000 1.105 205 F HN 0.621 nan 8.300 nan 0.000 0.583 206 N N -0.552 118.225 118.700 0.128 0.000 2.936 206 N HA -0.158 4.619 4.740 0.060 0.000 0.236 206 N C 0.320 175.802 175.510 -0.046 0.000 0.930 206 N CA 1.014 54.089 53.050 0.041 0.000 0.966 206 N CB -1.449 37.066 38.487 0.047 0.000 1.090 206 N HN 0.797 nan 8.380 nan 0.000 0.592 207 G N 0.283 109.000 108.800 -0.137 0.000 2.580 207 G HA2 0.425 4.421 3.960 0.060 0.000 0.278 207 G HA3 0.425 4.421 3.960 0.060 0.000 0.278 207 G C 0.079 174.892 174.900 -0.144 0.000 1.212 207 G CA -0.245 44.763 45.100 -0.154 0.000 0.939 207 G HN 0.131 nan 8.290 nan 0.000 0.513 208 K N 1.064 121.406 120.400 -0.097 0.000 2.231 208 K HA 0.147 4.503 4.320 0.060 0.000 0.275 208 K C -0.353 176.218 176.600 -0.049 0.000 1.105 208 K CA -0.390 55.866 56.287 -0.052 0.000 0.931 208 K CB -0.396 32.093 32.500 -0.019 0.000 1.296 208 K HN 0.350 nan 8.250 nan 0.000 0.446 209 N N 3.737 122.402 118.700 -0.059 0.000 2.439 209 N HA 0.155 4.932 4.740 0.060 0.000 0.249 209 N C -1.131 174.455 175.510 0.127 0.000 1.003 209 N CA -0.374 52.696 53.050 0.033 0.000 0.942 209 N CB 1.645 40.075 38.487 -0.095 0.000 1.115 209 N HN 0.139 nan 8.380 nan 0.000 0.505 210 V N 2.658 122.647 119.914 0.125 0.000 2.304 210 V HA 0.180 4.336 4.120 0.060 0.000 0.278 210 V C 0.363 176.388 176.094 -0.114 0.000 1.018 210 V CA -0.724 61.605 62.300 0.049 0.000 0.814 210 V CB 1.295 33.120 31.823 0.003 0.000 1.021 210 V HN 0.548 nan 8.190 nan 0.000 0.440 211 Q N 3.105 122.724 119.800 -0.301 0.000 2.279 211 Q HA 0.444 4.820 4.340 0.060 0.000 0.256 211 Q C 1.262 177.162 176.000 -0.167 0.000 0.937 211 Q CA 0.193 55.627 55.803 -0.616 0.000 0.933 211 Q CB 1.818 30.196 28.738 -0.600 0.000 1.189 211 Q HN 0.837 nan 8.270 nan 0.000 0.417 212 A N 3.982 126.770 122.820 -0.052 0.000 1.917 212 A HA -0.284 4.072 4.320 0.060 0.000 0.219 212 A C 1.652 179.174 177.584 -0.103 0.000 1.182 212 A CA 1.861 53.902 52.037 0.007 0.000 0.633 212 A CB -0.222 18.889 19.000 0.185 0.000 0.819 212 A HN 0.841 nan 8.150 nan 0.000 0.448 213 Q N -0.503 119.290 119.800 -0.012 0.000 2.291 213 Q HA 0.157 4.533 4.340 0.060 0.000 0.205 213 Q C 2.116 178.097 176.000 -0.031 0.000 0.970 213 Q CA 1.269 57.073 55.803 0.002 0.000 0.876 213 Q CB -0.597 28.161 28.738 0.033 0.000 0.935 213 Q HN 0.675 nan 8.270 nan 0.000 0.455 214 A N -0.401 122.402 122.820 -0.029 0.000 2.015 214 A HA -0.072 4.285 4.320 0.060 0.000 0.219 214 A C 1.988 179.578 177.584 0.010 0.000 1.163 214 A CA 1.257 53.295 52.037 0.003 0.000 0.646 214 A CB -0.102 18.912 19.000 0.023 0.000 0.806 214 A HN 0.236 nan 8.150 nan 0.000 0.448 215 V N -2.269 117.635 119.914 -0.017 0.000 2.672 215 V HA -0.104 4.052 4.120 0.060 0.000 0.242 215 V C 1.996 178.006 176.094 -0.140 0.000 1.059 215 V CA 1.473 63.773 62.300 -0.000 0.000 1.081 215 V CB -0.146 31.766 31.823 0.149 0.000 0.752 215 V HN 0.602 nan 8.190 nan 0.000 0.472 216 c N 0.449 118.855 118.600 -0.323 0.000 2.799 216 c HA 0.651 5.257 4.570 0.060 0.000 0.267 216 c C 1.250 175.231 174.090 -0.181 0.000 1.257 216 c CA -0.058 56.007 56.329 -0.441 0.000 1.702 216 c CB -1.106 40.693 42.510 -1.185 0.000 1.934 216 c HN 0.811 nan 8.230 nan 0.000 0.594 217 G N 1.833 110.585 108.800 -0.081 0.000 2.662 217 G HA2 -0.081 3.915 3.960 0.060 0.000 0.686 217 G HA3 -0.081 3.915 3.960 0.060 0.000 0.686 217 G C -1.929 172.994 174.900 0.039 0.000 1.271 217 G CA -0.157 44.937 45.100 -0.009 0.000 0.816 217 G HN -0.042 nan 8.290 nan 0.000 0.608 218 P HA -0.014 nan 4.420 nan 0.000 0.225 218 P C 1.769 179.098 177.300 0.048 0.000 1.148 218 P CA 0.942 64.066 63.100 0.040 0.000 0.779 218 P CB 0.143 31.859 31.700 0.026 0.000 0.780 219 L N -2.276 118.982 121.223 0.059 0.000 2.591 219 L HA 0.163 4.540 4.340 0.060 0.000 0.228 219 L C 1.083 178.003 176.870 0.083 0.000 1.133 219 L CA -0.329 54.543 54.840 0.053 0.000 0.880 219 L CB -0.427 41.658 42.059 0.044 0.000 1.033 219 L HN -0.114 nan 8.230 nan 0.000 0.450 220 F N 1.403 121.317 119.950 -0.060 0.000 2.472 220 F HA 0.284 4.848 4.527 0.061 0.000 0.364 220 F C -0.125 175.636 175.800 -0.065 0.000 1.090 220 F CA -0.396 57.553 58.000 -0.084 0.000 1.188 220 F CB 0.638 39.548 39.000 -0.149 0.000 1.105 220 F HN -0.396 nan 8.300 nan 0.000 0.536 221 V N 8.487 128.070 119.914 -0.552 0.000 2.444 221 V HA 0.462 4.618 4.120 0.060 0.000 0.294 221 V C -0.217 175.557 176.094 -0.533 0.000 1.022 221 V CA -0.704 61.357 62.300 -0.398 0.000 0.850 221 V CB 1.392 33.094 31.823 -0.200 0.000 0.992 221 V HN 0.636 nan 8.190 nan 0.000 0.426 222 I N 1.451 121.806 120.570 -0.358 0.000 2.619 222 I HA 0.770 4.977 4.170 0.060 0.000 0.292 222 I C -0.501 175.592 176.117 -0.040 0.000 1.100 222 I CA -0.775 60.397 61.300 -0.212 0.000 1.043 222 I CB 2.237 40.146 38.000 -0.152 0.000 1.239 222 I HN 0.578 nan 8.210 nan 0.000 0.420 223 D N 2.771 123.174 120.400 0.005 0.000 2.469 223 D HA 0.112 4.788 4.640 0.060 0.000 0.278 223 D C 0.993 177.407 176.300 0.190 0.000 1.231 223 D CA 0.015 54.067 54.000 0.087 0.000 1.075 223 D CB 0.184 41.027 40.800 0.071 0.000 1.121 223 D HN 0.740 nan 8.370 nan 0.000 0.571 224 H N -0.866 118.288 119.070 0.140 0.000 2.352 224 H HA -0.013 4.579 4.556 0.060 0.000 0.299 224 H C 1.897 177.472 175.328 0.412 0.000 1.097 224 H CA 2.771 58.969 56.048 0.251 0.000 1.311 224 H CB -0.438 29.437 29.762 0.188 0.000 1.377 224 H HN 0.443 nan 8.280 nan 0.000 0.504 225 A N -0.463 122.527 122.820 0.283 0.000 1.929 225 A HA 0.038 4.395 4.320 0.060 0.000 0.216 225 A C 2.674 180.193 177.584 -0.108 0.000 1.176 225 A CA 1.147 53.214 52.037 0.049 0.000 0.628 225 A CB -1.105 17.910 19.000 0.025 0.000 0.816 225 A HN 0.561 nan 8.150 nan 0.000 0.444 226 G N -0.696 108.096 108.800 -0.013 0.000 2.470 226 G HA2 -0.091 3.905 3.960 0.060 0.000 0.220 226 G HA3 -0.091 3.905 3.960 0.060 0.000 0.220 226 G C 1.634 176.547 174.900 0.023 0.000 1.121 226 G CA 1.175 46.259 45.100 -0.026 0.000 0.766 226 G HN 0.463 nan 8.290 nan 0.000 0.553 227 S N -0.142 115.611 115.700 0.089 0.000 2.419 227 S HA -0.072 4.434 4.470 0.060 0.000 0.233 227 S C 2.007 176.658 174.600 0.085 0.000 1.016 227 S CA 1.020 59.338 58.200 0.196 0.000 0.974 227 S CB -0.059 63.320 63.200 0.298 0.000 0.786 227 S HN 0.318 nan 8.310 nan 0.000 0.492 228 L N 1.339 122.449 121.223 -0.188 0.000 2.253 228 L HA 0.119 4.495 4.340 0.060 0.000 0.205 228 L C 2.264 178.919 176.870 -0.358 0.000 1.078 228 L CA 1.650 56.176 54.840 -0.522 0.000 0.805 228 L CB -0.659 40.874 42.059 -0.877 0.000 0.963 228 L HN 0.369 nan 8.230 nan 0.000 0.459 229 T N -3.176 111.218 114.554 -0.268 0.000 3.044 229 T HA 0.157 4.543 4.350 0.060 0.000 0.250 229 T C 1.032 175.656 174.700 -0.127 0.000 1.081 229 T CA 0.297 62.262 62.100 -0.224 0.000 1.040 229 T CB -0.680 68.043 68.868 -0.242 0.000 0.962 229 T HN 0.424 nan 8.240 nan 0.000 0.506 230 S N 1.096 116.781 115.700 -0.025 0.000 2.589 230 S HA 0.133 4.640 4.470 0.060 0.000 0.265 230 S C 1.294 175.964 174.600 0.117 0.000 1.342 230 S CA -0.270 57.971 58.200 0.067 0.000 1.005 230 S CB 1.126 64.432 63.200 0.177 0.000 0.909 230 S HN 0.277 nan 8.310 nan 0.000 0.555 231 Q N 0.640 120.527 119.800 0.144 0.000 2.124 231 Q HA -0.076 4.300 4.340 0.060 0.000 0.202 231 Q C 1.554 177.718 176.000 0.274 0.000 0.977 231 Q CA 1.828 57.737 55.803 0.175 0.000 0.850 231 Q CB -0.688 28.135 28.738 0.141 0.000 0.901 231 Q HN 0.835 nan 8.270 nan 0.000 0.429 232 F N 0.221 120.275 119.950 0.174 0.000 2.102 232 F HA -0.157 4.404 4.527 0.057 0.000 0.298 232 F C 2.050 177.942 175.800 0.153 0.000 1.105 232 F CA 1.865 59.952 58.000 0.145 0.000 1.239 232 F CB -0.564 38.545 39.000 0.182 0.000 0.991 232 F HN 0.049 nan 8.300 nan 0.000 0.474 233 S N -0.700 115.120 115.700 0.201 0.000 2.382 233 S HA -0.235 4.272 4.470 0.060 0.000 0.228 233 S C 1.753 176.539 174.600 0.310 0.000 1.027 233 S CA 1.252 59.580 58.200 0.215 0.000 0.991 233 S CB -0.868 62.460 63.200 0.213 0.000 0.823 233 S HN 0.641 nan 8.310 nan 0.000 0.469 234 Y N 2.574 122.964 120.300 0.150 0.000 2.145 234 Y HA -0.141 4.446 4.550 0.062 0.000 0.286 234 Y C 2.195 178.193 175.900 0.164 0.000 1.145 234 Y CA 1.020 59.221 58.100 0.168 0.000 1.148 234 Y CB -0.697 37.715 38.460 -0.081 0.000 0.981 234 Y HN 0.024 nan 8.280 nan 0.000 0.507 235 V N -0.747 119.113 119.914 -0.090 0.000 2.332 235 V HA -0.316 3.841 4.120 0.060 0.000 0.248 235 V C 2.380 178.342 176.094 -0.220 0.000 1.055 235 V CA 1.832 64.024 62.300 -0.181 0.000 1.038 235 V CB -0.928 30.869 31.823 -0.042 0.000 0.651 235 V HN 0.359 nan 8.190 nan 0.000 0.450 236 V N 0.805 120.509 119.914 -0.351 0.000 2.358 236 V HA -0.140 4.016 4.120 0.060 0.000 0.246 236 V C 2.626 178.624 176.094 -0.160 0.000 1.047 236 V CA 2.090 64.154 62.300 -0.393 0.000 1.035 236 V CB -1.346 30.084 31.823 -0.655 0.000 0.658 236 V HN 0.606 nan 8.190 nan 0.000 0.452 237 G N -0.299 108.507 108.800 0.010 0.000 2.418 237 G HA2 -0.299 3.698 3.960 0.060 0.000 0.217 237 G HA3 -0.299 3.698 3.960 0.060 0.000 0.217 237 G C 1.714 176.610 174.900 -0.007 0.000 1.158 237 G CA 0.936 46.065 45.100 0.048 0.000 0.771 237 G HN 0.437 nan 8.290 nan 0.000 0.545 238 R N 0.265 120.727 120.500 -0.062 0.000 2.096 238 R HA -0.064 4.312 4.340 0.060 0.000 0.235 238 R C 2.684 178.961 176.300 -0.040 0.000 1.127 238 R CA 1.723 57.761 56.100 -0.103 0.000 0.968 238 R CB -0.441 29.637 30.300 -0.369 0.000 0.861 238 R HN 0.362 nan 8.270 nan 0.000 0.440 239 S N -0.200 115.473 115.700 -0.044 0.000 2.356 239 S HA -0.132 4.374 4.470 0.060 0.000 0.223 239 S C 1.978 176.579 174.600 0.003 0.000 1.032 239 S CA 1.277 59.483 58.200 0.010 0.000 1.005 239 S CB -0.243 63.005 63.200 0.079 0.000 0.867 239 S HN 0.542 nan 8.310 nan 0.000 0.449 240 A N 1.285 124.084 122.820 -0.035 0.000 1.902 240 A HA 0.054 4.410 4.320 0.060 0.000 0.217 240 A C 2.214 179.775 177.584 -0.039 0.000 1.181 240 A CA 1.454 53.457 52.037 -0.057 0.000 0.623 240 A CB -0.760 18.161 19.000 -0.132 0.000 0.818 240 A HN 0.587 nan 8.150 nan 0.000 0.443 241 L N -1.381 119.824 121.223 -0.030 0.000 2.156 241 L HA -0.070 4.306 4.340 0.060 0.000 0.208 241 L C 2.557 179.486 176.870 0.097 0.000 1.095 241 L CA 0.738 55.591 54.840 0.023 0.000 0.770 241 L CB -0.326 41.749 42.059 0.027 0.000 0.914 241 L HN 0.255 nan 8.230 nan 0.000 0.439 242 R N -0.543 120.001 120.500 0.074 0.000 2.280 242 R HA 0.127 4.504 4.340 0.060 0.000 0.195 242 R C 1.001 177.328 176.300 0.044 0.000 0.935 242 R CA 0.033 56.176 56.100 0.072 0.000 1.033 242 R CB 0.027 30.363 30.300 0.060 0.000 0.964 242 R HN 0.125 nan 8.270 nan 0.000 0.489 243 S N 1.099 116.817 115.700 0.030 0.000 2.560 243 S HA -0.017 4.489 4.470 0.060 0.000 0.284 243 S C 1.426 176.037 174.600 0.019 0.000 1.327 243 S CA 0.093 58.304 58.200 0.019 0.000 1.055 243 S CB 0.973 64.179 63.200 0.011 0.000 0.868 243 S HN 0.439 nan 8.310 nan 0.000 0.506 244 T N 0.658 115.220 114.554 0.014 0.000 3.085 244 T HA -0.030 4.356 4.350 0.060 0.000 0.263 244 T C 1.568 176.273 174.700 0.008 0.000 1.127 244 T CA 1.022 63.129 62.100 0.012 0.000 1.103 244 T CB -0.624 68.249 68.868 0.009 0.000 0.921 244 T HN 0.745 nan 8.240 nan 0.000 0.510 245 T N -2.512 112.045 114.554 0.005 0.000 3.060 245 T HA 0.480 4.867 4.350 0.060 0.000 0.249 245 T C 1.972 176.670 174.700 -0.002 0.000 1.079 245 T CA 0.549 62.649 62.100 0.001 0.000 1.013 245 T CB -0.268 68.600 68.868 -0.001 0.000 0.975 245 T HN 0.768 nan 8.240 nan 0.000 0.518 246 G N 0.775 109.574 108.800 -0.001 0.000 2.199 246 G HA2 -0.214 3.782 3.960 0.060 0.000 0.254 246 G HA3 -0.214 3.782 3.960 0.060 0.000 0.254 246 G C -0.177 174.709 174.900 -0.024 0.000 0.982 246 G CA 0.164 45.258 45.100 -0.009 0.000 0.632 246 G HN 0.699 nan 8.290 nan 0.000 0.529 247 Q N -0.269 119.520 119.800 -0.019 0.000 2.433 247 Q HA 0.731 5.108 4.340 0.060 0.000 0.279 247 Q C 0.232 176.229 176.000 -0.005 0.000 1.105 247 Q CA -0.459 55.329 55.803 -0.025 0.000 0.815 247 Q CB 2.083 30.809 28.738 -0.020 0.000 1.403 247 Q HN 0.800 nan 8.270 nan 0.000 0.435 248 A N 1.575 124.394 122.820 -0.001 0.000 2.483 248 A HA 0.211 4.567 4.320 0.060 0.000 0.238 248 A C -0.375 177.272 177.584 0.104 0.000 1.070 248 A CA 0.239 52.312 52.037 0.060 0.000 0.770 248 A CB 0.217 19.257 19.000 0.067 0.000 1.008 248 A HN 0.604 nan 8.150 nan 0.000 0.497 249 R N 2.015 122.578 120.500 0.105 0.000 2.445 249 R HA 0.347 4.723 4.340 0.060 0.000 0.308 249 R C 0.819 177.027 176.300 -0.154 0.000 0.961 249 R CA -0.400 55.704 56.100 0.007 0.000 0.862 249 R CB 1.546 31.833 30.300 -0.021 0.000 1.144 249 R HN 0.775 nan 8.270 nan 0.000 0.447 250 S N 1.913 117.466 115.700 -0.245 0.000 2.387 250 S HA -0.234 4.272 4.470 0.060 0.000 0.230 250 S C 1.891 176.145 174.600 -0.577 0.000 1.035 250 S CA 1.759 59.623 58.200 -0.560 0.000 1.014 250 S CB -0.066 62.986 63.200 -0.247 0.000 0.836 250 S HN 0.790 nan 8.310 nan 0.000 0.466 251 A N 1.342 123.985 122.820 -0.295 0.000 2.121 251 A HA -0.101 4.256 4.320 0.060 0.000 0.218 251 A C 1.494 178.966 177.584 -0.187 0.000 1.154 251 A CA 1.275 53.193 52.037 -0.199 0.000 0.679 251 A CB -0.310 18.626 19.000 -0.107 0.000 0.795 251 A HN 0.312 nan 8.150 nan 0.000 0.458 252 D N -1.831 118.437 120.400 -0.220 0.000 2.347 252 D HA 0.154 4.831 4.640 0.060 0.000 0.213 252 D C 0.035 176.346 176.300 0.018 0.000 0.985 252 D CA 0.734 54.696 54.000 -0.064 0.000 0.879 252 D CB 0.040 40.863 40.800 0.039 0.000 0.919 252 D HN 0.706 nan 8.370 nan 0.000 0.526 253 Y N -2.218 118.079 120.300 -0.005 0.000 2.588 253 Y HA 0.734 5.319 4.550 0.057 0.000 0.343 253 Y C 0.207 176.137 175.900 0.050 0.000 1.065 253 Y CA -1.412 56.696 58.100 0.014 0.000 1.038 253 Y CB 1.245 39.687 38.460 -0.030 0.000 1.297 253 Y HN -0.160 nan 8.280 nan 0.000 0.467 254 G N 0.410 109.364 108.800 0.257 0.000 2.650 254 G HA2 0.304 4.301 3.960 0.060 0.000 0.310 254 G HA3 0.304 4.301 3.960 0.060 0.000 0.310 254 G C -0.161 174.822 174.900 0.139 0.000 1.270 254 G CA -0.619 44.575 45.100 0.157 0.000 0.810 254 G HN 0.778 nan 8.290 nan 0.000 0.493 255 I N 0.960 121.562 120.570 0.054 0.000 2.248 255 I HA -0.203 4.003 4.170 0.060 0.000 0.248 255 I C 3.028 179.150 176.117 0.009 0.000 1.107 255 I CA 2.230 63.529 61.300 -0.001 0.000 1.373 255 I CB -0.368 37.627 38.000 -0.008 0.000 1.055 255 I HN 0.618 nan 8.210 nan 0.000 0.418 256 T N -2.893 111.687 114.554 0.043 0.000 3.051 256 T HA -0.092 4.294 4.350 0.060 0.000 0.269 256 T C 1.177 175.927 174.700 0.084 0.000 1.127 256 T CA 0.870 63.001 62.100 0.052 0.000 1.107 256 T CB -0.304 68.595 68.868 0.051 0.000 0.898 256 T HN 0.312 nan 8.240 nan 0.000 0.517 257 D N 0.317 120.793 120.400 0.128 0.000 2.349 257 D HA 0.127 4.803 4.640 0.060 0.000 0.214 257 D C 0.033 176.477 176.300 0.239 0.000 1.063 257 D CA -0.013 54.112 54.000 0.207 0.000 0.847 257 D CB -0.097 40.868 40.800 0.274 0.000 0.933 257 D HN 0.429 nan 8.370 nan 0.000 0.513 258 c N 2.625 121.234 118.600 0.015 0.000 2.896 258 c HA 0.163 4.769 4.570 0.060 0.000 0.499 258 c C 0.734 174.857 174.090 0.055 0.000 1.022 258 c CA -0.875 55.254 56.329 -0.333 0.000 1.127 258 c CB -2.287 39.845 42.510 -0.630 0.000 1.452 258 c HN 0.121 nan 8.230 nan 0.000 0.580 259 N N 2.705 121.567 118.700 0.270 0.000 2.483 259 N HA 0.305 5.081 4.740 0.060 0.000 0.267 259 N C -1.403 174.332 175.510 0.376 0.000 0.998 259 N CA -2.093 51.139 53.050 0.302 0.000 0.918 259 N CB 2.001 40.601 38.487 0.188 0.000 1.215 259 N HN 0.153 nan 8.380 nan 0.000 0.500 260 P HA 0.019 nan 4.420 nan 0.000 0.236 260 P C 0.299 177.613 177.300 0.022 0.000 1.177 260 P CA 0.369 63.493 63.100 0.040 0.000 0.773 260 P CB 0.688 32.243 31.700 -0.240 0.000 0.878 261 L N 0.759 122.007 121.223 0.041 0.000 2.464 261 L HA 0.232 4.609 4.340 0.060 0.000 0.264 261 L C -1.955 174.911 176.870 -0.007 0.000 1.199 261 L CA -2.201 52.640 54.840 0.001 0.000 0.818 261 L CB -0.814 41.245 42.059 0.001 0.000 1.102 261 L HN -0.228 nan 8.230 nan 0.000 0.473 262 P HA -0.041 nan 4.420 nan 0.000 0.266 262 P C -0.670 176.569 177.300 -0.101 0.000 1.193 262 P CA -0.123 62.923 63.100 -0.090 0.000 0.770 262 P CB 0.433 32.065 31.700 -0.112 0.000 0.836 263 A N 3.204 125.933 122.820 -0.152 0.000 2.598 263 A HA -0.159 4.197 4.320 0.060 0.000 0.239 263 A C 1.402 178.848 177.584 -0.229 0.000 1.032 263 A CA 0.548 52.456 52.037 -0.215 0.000 0.760 263 A CB -0.843 17.913 19.000 -0.407 0.000 0.946 263 A HN 0.655 nan 8.150 nan 0.000 0.512 264 N N 1.342 119.929 118.700 -0.188 0.000 2.149 264 N HA -0.161 4.615 4.740 0.060 0.000 0.188 264 N C 0.231 175.626 175.510 -0.192 0.000 1.019 264 N CA 1.370 54.331 53.050 -0.148 0.000 0.857 264 N CB -0.045 38.388 38.487 -0.091 0.000 0.997 264 N HN 0.723 nan 8.380 nan 0.000 0.426 265 D N 0.675 120.892 120.400 -0.305 0.000 2.363 265 D HA 0.051 4.728 4.640 0.060 0.000 0.226 265 D C 0.343 176.498 176.300 -0.241 0.000 1.020 265 D CA 0.330 54.165 54.000 -0.276 0.000 0.892 265 D CB 0.079 40.658 40.800 -0.369 0.000 0.900 265 D HN 0.268 nan 8.370 nan 0.000 0.531 266 L N 1.233 122.309 121.223 -0.246 0.000 2.397 266 L HA 0.126 4.503 4.340 0.060 0.000 0.271 266 L C 1.343 178.129 176.870 -0.140 0.000 1.148 266 L CA -0.407 54.312 54.840 -0.200 0.000 0.825 266 L CB 0.764 42.696 42.059 -0.212 0.000 1.117 266 L HN -0.039 nan 8.230 nan 0.000 0.456 267 T N -0.688 113.797 114.554 -0.115 0.000 2.813 267 T HA 0.159 4.545 4.350 0.060 0.000 0.297 267 T C -1.833 172.819 174.700 -0.081 0.000 1.036 267 T CA -1.464 60.585 62.100 -0.086 0.000 1.044 267 T CB 0.926 69.751 68.868 -0.071 0.000 0.993 267 T HN 0.364 nan 8.240 nan 0.000 0.535 268 P HA -0.106 nan 4.420 nan 0.000 0.216 268 P C 1.504 178.768 177.300 -0.061 0.000 1.153 268 P CA 1.162 64.227 63.100 -0.059 0.000 0.858 268 P CB 0.072 31.744 31.700 -0.047 0.000 0.789 269 E N -0.333 119.832 120.200 -0.058 0.000 2.051 269 E HA -0.244 4.142 4.350 0.060 0.000 0.192 269 E C 2.049 178.607 176.600 -0.070 0.000 0.991 269 E CA 1.153 57.519 56.400 -0.056 0.000 0.799 269 E CB -0.232 29.439 29.700 -0.049 0.000 0.748 269 E HN 0.277 nan 8.360 nan 0.000 0.449 270 Q N 0.111 119.862 119.800 -0.082 0.000 2.119 270 Q HA -0.135 4.242 4.340 0.060 0.000 0.201 270 Q C 2.121 178.054 176.000 -0.112 0.000 0.972 270 Q CA 1.211 56.953 55.803 -0.101 0.000 0.847 270 Q CB 0.045 28.713 28.738 -0.117 0.000 0.903 270 Q HN 0.141 nan 8.270 nan 0.000 0.433 271 K N -0.014 120.323 120.400 -0.105 0.000 2.097 271 K HA -0.109 4.247 4.320 0.060 0.000 0.206 271 K C 2.050 178.596 176.600 -0.090 0.000 1.049 271 K CA 1.170 57.395 56.287 -0.104 0.000 0.933 271 K CB -0.004 32.441 32.500 -0.091 0.000 0.717 271 K HN 0.048 nan 8.250 nan 0.000 0.442 272 V N 1.304 121.172 119.914 -0.076 0.000 2.358 272 V HA -0.240 3.916 4.120 0.060 0.000 0.246 272 V C 2.350 178.400 176.094 -0.073 0.000 1.047 272 V CA 2.034 64.294 62.300 -0.066 0.000 1.035 272 V CB -0.615 31.175 31.823 -0.055 0.000 0.658 272 V HN 0.339 nan 8.190 nan 0.000 0.452 273 A N -0.020 122.751 122.820 -0.081 0.000 1.898 273 A HA -0.072 4.284 4.320 0.060 0.000 0.216 273 A C 2.415 179.934 177.584 -0.109 0.000 1.181 273 A CA 1.957 53.941 52.037 -0.088 0.000 0.620 273 A CB -0.731 18.215 19.000 -0.090 0.000 0.819 273 A HN 0.555 nan 8.150 nan 0.000 0.442 274 A N -0.089 122.655 122.820 -0.126 0.000 1.902 274 A HA 0.174 4.530 4.320 0.060 0.000 0.217 274 A C 2.481 179.984 177.584 -0.135 0.000 1.181 274 A CA 1.972 53.915 52.037 -0.157 0.000 0.623 274 A CB -0.972 17.925 19.000 -0.172 0.000 0.818 274 A HN 1.056 nan 8.150 nan 0.000 0.443 275 A N -0.467 122.291 122.820 -0.103 0.000 1.933 275 A HA 0.232 4.588 4.320 0.060 0.000 0.218 275 A C 2.008 179.552 177.584 -0.067 0.000 1.175 275 A CA 1.774 53.762 52.037 -0.081 0.000 0.628 275 A CB -0.604 18.357 19.000 -0.066 0.000 0.814 275 A HN 1.175 nan 8.150 nan 0.000 0.444 276 A N -1.177 121.602 122.820 -0.068 0.000 2.577 276 A HA 0.493 4.849 4.320 0.060 0.000 0.280 276 A C 1.375 178.928 177.584 -0.053 0.000 1.331 276 A CA 0.006 52.012 52.037 -0.051 0.000 0.935 276 A CB -0.482 18.490 19.000 -0.047 0.000 1.082 276 A HN 0.424 nan 8.150 nan 0.000 0.525 277 L N -0.949 120.228 121.223 -0.077 0.000 2.081 277 L HA -0.153 4.223 4.340 0.060 0.000 0.212 277 L C 1.964 178.836 176.870 0.003 0.000 1.080 277 L CA 1.741 56.525 54.840 -0.093 0.000 0.754 277 L CB -0.269 41.662 42.059 -0.213 0.000 0.893 277 L HN 0.419 nan 8.230 nan 0.000 0.433 278 L N -1.006 120.248 121.223 0.052 0.000 2.395 278 L HA 0.050 4.426 4.340 0.060 0.000 0.218 278 L C 2.438 179.332 176.870 0.041 0.000 1.130 278 L CA 1.395 56.303 54.840 0.112 0.000 0.826 278 L CB -0.896 41.238 42.059 0.125 0.000 0.941 278 L HN 0.301 nan 8.230 nan 0.000 0.451 279 A N 0.617 123.439 122.820 0.004 0.000 1.873 279 A HA -0.160 4.196 4.320 0.060 0.000 0.218 279 A C 0.035 177.596 177.584 -0.040 0.000 1.193 279 A CA 2.076 54.100 52.037 -0.021 0.000 0.629 279 A CB -1.977 17.005 19.000 -0.030 0.000 0.826 279 A HN 0.383 nan 8.150 nan 0.000 0.447 280 P HA -0.027 nan 4.420 nan 0.000 0.218 280 P C 1.630 178.865 177.300 -0.108 0.000 1.149 280 P CA 1.656 64.705 63.100 -0.084 0.000 0.817 280 P CB -0.103 31.556 31.700 -0.069 0.000 0.785 281 A N 0.250 123.042 122.820 -0.046 0.000 1.898 281 A HA -0.062 4.295 4.320 0.060 0.000 0.216 281 A C 2.340 179.881 177.584 -0.071 0.000 1.181 281 A CA 1.969 53.979 52.037 -0.045 0.000 0.620 281 A CB -1.581 17.437 19.000 0.031 0.000 0.819 281 A HN 0.184 nan 8.150 nan 0.000 0.442 282 A N -0.072 122.718 122.820 -0.050 0.000 1.902 282 A HA 0.134 4.490 4.320 0.060 0.000 0.217 282 A C 2.503 180.039 177.584 -0.080 0.000 1.181 282 A CA 2.186 54.189 52.037 -0.057 0.000 0.623 282 A CB -1.015 17.961 19.000 -0.039 0.000 0.818 282 A HN 1.053 nan 8.150 nan 0.000 0.443 283 A N -0.248 122.514 122.820 -0.097 0.000 1.902 283 A HA 0.185 4.541 4.320 0.060 0.000 0.217 283 A C 2.499 179.986 177.584 -0.161 0.000 1.181 283 A CA 2.041 54.009 52.037 -0.115 0.000 0.623 283 A CB -0.972 17.956 19.000 -0.120 0.000 0.818 283 A HN 1.042 nan 8.150 nan 0.000 0.443 284 A N -0.097 122.582 122.820 -0.235 0.000 1.898 284 A HA -0.051 4.306 4.320 0.060 0.000 0.216 284 A C 2.110 179.595 177.584 -0.165 0.000 1.181 284 A CA 1.462 53.300 52.037 -0.331 0.000 0.620 284 A CB -0.582 18.095 19.000 -0.539 0.000 0.819 284 A HN 0.489 nan 8.150 nan 0.000 0.442 285 I N -0.358 120.144 120.570 -0.113 0.000 2.226 285 I HA -0.206 4.000 4.170 0.060 0.000 0.245 285 I C 2.254 178.338 176.117 -0.055 0.000 1.100 285 I CA 1.111 62.371 61.300 -0.067 0.000 1.374 285 I CB -0.232 37.727 38.000 -0.067 0.000 1.057 285 I HN 0.150 nan 8.210 nan 0.000 0.413 286 V N 0.802 120.678 119.914 -0.064 0.000 2.515 286 V HA -0.193 3.964 4.120 0.060 0.000 0.250 286 V C 2.446 178.516 176.094 -0.040 0.000 1.058 286 V CA 1.830 64.100 62.300 -0.049 0.000 1.064 286 V CB -0.792 31.000 31.823 -0.050 0.000 0.675 286 V HN 0.491 nan 8.190 nan 0.000 0.461 287 A N -0.079 122.709 122.820 -0.054 0.000 2.178 287 A HA 0.390 4.746 4.320 0.060 0.000 0.211 287 A C 1.514 179.092 177.584 -0.010 0.000 1.157 287 A CA 0.810 52.825 52.037 -0.037 0.000 0.780 287 A CB -0.496 18.469 19.000 -0.060 0.000 0.828 287 A HN 0.511 nan 8.150 nan 0.000 0.476 288 G N 0.334 109.130 108.800 -0.007 0.000 2.588 288 G HA2 0.454 4.450 3.960 0.060 0.000 0.278 288 G HA3 0.454 4.450 3.960 0.060 0.000 0.278 288 G C -2.402 172.521 174.900 0.039 0.000 1.307 288 G CA -1.194 43.928 45.100 0.035 0.000 1.016 288 G HN 0.197 nan 8.290 nan 0.000 0.503 289 P HA 0.234 nan 4.420 nan 0.000 0.269 289 P C -0.968 176.368 177.300 0.060 0.000 1.209 289 P CA 0.245 63.376 63.100 0.052 0.000 0.776 289 P CB 0.965 32.697 31.700 0.054 0.000 0.876 290 K N 1.584 122.023 120.400 0.065 0.000 2.502 290 K HA 0.411 4.767 4.320 0.060 0.000 0.257 290 K C -0.205 176.462 176.600 0.111 0.000 0.938 290 K CA -0.723 55.622 56.287 0.095 0.000 0.819 290 K CB 2.667 35.209 32.500 0.071 0.000 1.333 290 K HN 0.542 nan 8.250 nan 0.000 0.434 291 Q N 0.206 120.120 119.800 0.189 0.000 2.626 291 Q HA 0.390 4.766 4.340 0.060 0.000 0.300 291 Q C -0.979 175.177 176.000 0.260 0.000 0.988 291 Q CA -0.952 54.931 55.803 0.133 0.000 0.761 291 Q CB 1.151 29.894 28.738 0.009 0.000 1.494 291 Q HN 0.401 nan 8.270 nan 0.000 0.439 292 N N -0.347 118.395 118.700 0.071 0.000 2.328 292 N HA 0.299 5.075 4.740 0.060 0.000 0.247 292 N C -1.535 173.788 175.510 -0.311 0.000 1.165 292 N CA -0.038 53.097 53.050 0.141 0.000 0.873 292 N CB 0.289 38.840 38.487 0.106 0.000 1.125 292 N HN 0.685 nan 8.380 nan 0.000 0.513 293 c N -2.126 115.879 118.600 -0.992 0.000 3.303 293 c HA 0.469 5.076 4.570 0.060 0.000 0.340 293 c C -0.313 172.818 174.090 -1.598 0.000 1.274 293 c CA -1.540 53.963 56.329 -1.377 0.000 1.234 293 c CB 0.836 42.995 42.510 -0.585 0.000 1.532 293 c HN 0.382 nan 8.230 nan 0.000 0.483 294 E N 1.857 121.377 120.200 -1.133 0.000 2.338 294 E HA 0.457 4.843 4.350 0.060 0.000 0.272 294 E C -2.279 174.136 176.600 -0.308 0.000 1.029 294 E CA -1.235 54.855 56.400 -0.517 0.000 0.872 294 E CB 0.824 30.454 29.700 -0.117 0.000 1.015 294 E HN 0.493 nan 8.360 nan 0.000 0.417 295 P HA -0.056 nan 4.420 nan 0.000 0.266 295 P C -1.038 176.197 177.300 -0.110 0.000 1.193 295 P CA 0.135 63.154 63.100 -0.135 0.000 0.770 295 P CB 0.445 32.092 31.700 -0.088 0.000 0.836 296 D N 1.546 121.889 120.400 -0.094 0.000 2.399 296 D HA 0.078 4.755 4.640 0.060 0.000 0.241 296 D C 0.530 176.785 176.300 -0.076 0.000 1.133 296 D CA 0.184 54.137 54.000 -0.078 0.000 0.890 296 D CB 0.354 41.114 40.800 -0.066 0.000 1.201 296 D HN 0.218 nan 8.370 nan 0.000 0.432 297 L N 1.513 122.693 121.223 -0.070 0.000 2.417 297 L HA 0.186 4.562 4.340 0.060 0.000 0.268 297 L C 1.098 177.884 176.870 -0.141 0.000 1.158 297 L CA -0.412 54.374 54.840 -0.091 0.000 0.819 297 L CB 0.399 42.428 42.059 -0.050 0.000 1.112 297 L HN 0.187 nan 8.230 nan 0.000 0.458 298 M N 2.716 122.170 119.600 -0.244 0.000 2.226 298 M HA 0.101 4.617 4.480 0.060 0.000 0.324 298 M C -1.320 174.778 176.300 -0.338 0.000 1.112 298 M CA -1.361 53.766 55.300 -0.287 0.000 1.176 298 M CB 0.502 32.880 32.600 -0.369 0.000 1.430 298 M HN 0.319 nan 8.290 nan 0.000 0.462 299 P HA -0.225 nan 4.420 nan 0.000 0.216 299 P C 0.984 178.240 177.300 -0.072 0.000 1.154 299 P CA 1.792 64.843 63.100 -0.083 0.000 0.865 299 P CB -0.349 31.349 31.700 -0.002 0.000 0.789 300 Y N -1.598 118.687 120.300 -0.025 0.000 2.403 300 Y HA 0.149 4.734 4.550 0.060 0.000 0.291 300 Y C 1.998 177.899 175.900 0.001 0.000 1.143 300 Y CA 0.717 58.799 58.100 -0.029 0.000 1.257 300 Y CB -1.518 36.885 38.460 -0.095 0.000 0.984 300 Y HN -0.118 nan 8.280 nan 0.000 0.550 301 A N 0.644 123.251 122.820 -0.356 0.000 2.197 301 A HA 0.182 4.539 4.320 0.060 0.000 0.210 301 A C 2.139 179.774 177.584 0.086 0.000 1.180 301 A CA -0.077 51.873 52.037 -0.146 0.000 0.846 301 A CB -0.278 18.483 19.000 -0.398 0.000 0.884 301 A HN 0.385 nan 8.150 nan 0.000 0.487 302 R N 0.418 120.894 120.500 -0.039 0.000 2.103 302 R HA -0.126 4.250 4.340 0.060 0.000 0.242 302 R C -0.889 175.377 176.300 -0.057 0.000 1.142 302 R CA 1.844 57.926 56.100 -0.030 0.000 0.960 302 R CB -1.388 28.877 30.300 -0.058 0.000 0.858 302 R HN 0.397 nan 8.270 nan 0.000 0.439 303 P HA -0.128 nan 4.420 nan 0.000 0.225 303 P C 0.388 177.424 177.300 -0.441 0.000 1.148 303 P CA 1.258 64.139 63.100 -0.366 0.000 0.779 303 P CB -0.025 31.341 31.700 -0.557 0.000 0.780 304 F N -0.968 119.026 119.950 0.073 0.000 2.727 304 F HA 0.415 4.979 4.527 0.062 0.000 0.302 304 F C 1.507 177.366 175.800 0.098 0.000 1.097 304 F CA 0.011 58.071 58.000 0.100 0.000 1.330 304 F CB -0.126 38.974 39.000 0.166 0.000 1.084 304 F HN -0.111 nan 8.300 nan 0.000 0.578 305 A N -0.161 122.765 122.820 0.177 0.000 2.573 305 A HA 0.458 4.814 4.320 0.060 0.000 0.269 305 A C -0.215 177.412 177.584 0.072 0.000 0.901 305 A CA -0.215 51.907 52.037 0.141 0.000 1.066 305 A CB -0.654 18.442 19.000 0.159 0.000 1.221 305 A HN -0.066 nan 8.150 nan 0.000 0.483 306 V N 0.540 120.477 119.914 0.039 0.000 2.617 306 V HA 0.394 4.550 4.120 0.060 0.000 0.304 306 V C 1.668 177.776 176.094 0.023 0.000 1.040 306 V CA 1.941 64.249 62.300 0.013 0.000 1.149 306 V CB 0.491 32.308 31.823 -0.010 0.000 0.914 306 V HN 1.484 nan 8.190 nan 0.000 0.487 307 G N 3.665 112.475 108.800 0.016 0.000 2.234 307 G HA2 -0.180 3.817 3.960 0.060 0.000 0.235 307 G HA3 -0.180 3.817 3.960 0.060 0.000 0.235 307 G C 0.303 175.218 174.900 0.025 0.000 0.997 307 G CA -0.176 44.936 45.100 0.019 0.000 0.623 307 G HN 0.539 nan 8.290 nan 0.000 0.514 308 K N 0.455 120.875 120.400 0.033 0.000 2.138 308 K HA 0.543 4.899 4.320 0.060 0.000 0.251 308 K C 0.401 177.013 176.600 0.020 0.000 1.015 308 K CA -0.557 55.753 56.287 0.038 0.000 0.917 308 K CB 1.030 33.563 32.500 0.056 0.000 1.021 308 K HN 0.434 nan 8.250 nan 0.000 0.485 309 R N 0.696 121.206 120.500 0.017 0.000 2.494 309 R HA 0.280 4.657 4.340 0.060 0.000 0.305 309 R C -0.427 175.855 176.300 -0.031 0.000 0.959 309 R CA -0.198 55.898 56.100 -0.007 0.000 0.864 309 R CB 1.003 31.301 30.300 -0.004 0.000 1.159 309 R HN 0.884 nan 8.270 nan 0.000 0.446 310 T N -0.782 113.737 114.554 -0.058 0.000 2.762 310 T HA 0.221 4.607 4.350 0.060 0.000 0.272 310 T C 1.406 176.024 174.700 -0.137 0.000 0.982 310 T CA -0.784 61.253 62.100 -0.105 0.000 1.013 310 T CB 0.883 69.700 68.868 -0.085 0.000 1.309 310 T HN 0.643 nan 8.240 nan 0.000 0.572 311 c N 0.854 119.345 118.600 -0.180 0.000 2.376 311 c HA -0.090 4.516 4.570 0.060 0.000 0.275 311 c C 3.213 177.237 174.090 -0.110 0.000 1.200 311 c CA 1.691 57.916 56.329 -0.173 0.000 1.756 311 c CB -1.626 40.778 42.510 -0.177 0.000 2.050 311 c HN 0.956 nan 8.230 nan 0.000 0.460 312 S N -0.695 114.953 115.700 -0.087 0.000 2.481 312 S HA 0.338 4.844 4.470 0.060 0.000 0.231 312 S C 0.903 175.472 174.600 -0.051 0.000 0.996 312 S CA 0.958 59.121 58.200 -0.062 0.000 0.942 312 S CB -0.136 63.033 63.200 -0.052 0.000 0.768 312 S HN 0.958 nan 8.310 nan 0.000 0.520 313 G N 0.724 109.491 108.800 -0.054 0.000 2.302 313 G HA2 0.082 4.079 3.960 0.060 0.000 0.264 313 G HA3 0.082 4.079 3.960 0.060 0.000 0.264 313 G C -1.423 173.457 174.900 -0.033 0.000 1.335 313 G CA -1.049 44.027 45.100 -0.040 0.000 0.982 313 G HN 0.052 nan 8.290 nan 0.000 0.473 314 I N 1.377 121.933 120.570 -0.022 0.000 2.588 314 I HA 0.304 4.511 4.170 0.060 0.000 0.283 314 I C 1.142 177.250 176.117 -0.016 0.000 1.119 314 I CA -0.401 60.891 61.300 -0.014 0.000 1.419 314 I CB 0.859 38.853 38.000 -0.009 0.000 1.394 314 I HN 0.297 nan 8.210 nan 0.000 0.562 315 V N 6.529 126.437 119.914 -0.010 0.000 2.508 315 V HA 0.286 4.442 4.120 0.060 0.000 0.281 315 V C 0.599 176.684 176.094 -0.015 0.000 1.041 315 V CA -0.147 62.146 62.300 -0.012 0.000 1.016 315 V CB 0.718 32.542 31.823 0.001 0.000 0.984 315 V HN 0.986 nan 8.190 nan 0.000 0.478 316 T N 3.485 118.025 114.554 -0.024 0.000 2.909 316 T HA 0.679 5.065 4.350 0.060 0.000 0.299 316 T C -2.611 172.065 174.700 -0.040 0.000 1.073 316 T CA -1.805 60.278 62.100 -0.029 0.000 0.999 316 T CB 1.967 70.820 68.868 -0.025 0.000 1.098 316 T HN 0.399 nan 8.240 nan 0.000 0.477 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.060 63.100 -0.066 0.000 0.800 317 P CB 0.000 31.650 31.700 -0.083 0.000 0.726