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 3ctk_1_A DATA FIRST_RESID 1 DATA SEQUENCE YNTVSFNLGE AYEYPTFIQD LRNELAKGTP VcQLPVTLQT IADDKRFVLV DATA SEQUENCE DITTTSKKTV KVAIDVTDVY VVGYQDKWDG KDRAVFLDKV PTVATSKLFP DATA SEQUENCE GVTNRVTLTF DGSYQKLVNA AKVDRKDLEL GVYKLEFSIE AIHGKTINGQ DATA SEQUENCE EIAKFFLIVI QMVSEAARFK YIETEVVDRG LYGSFKPNFK VLNLENNWGD DATA SEQUENCE ISDAIHKSSP QcTTINPALQ LISPSNDPWV VNKVSQISPD MGILKFKS 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.954 175.900 0.090 0.000 1.272 1 Y CA 0.000 58.156 58.100 0.094 0.000 1.940 1 Y CB 0.000 38.537 38.460 0.129 0.000 1.050 2 N N 0.983 119.834 118.700 0.252 0.000 2.467 2 N HA 0.462 5.201 4.740 -0.002 0.000 0.262 2 N C -0.768 174.850 175.510 0.179 0.000 1.234 2 N CA -0.012 53.140 53.050 0.170 0.000 0.952 2 N CB 1.359 39.921 38.487 0.125 0.000 1.158 2 N HN 0.541 nan 8.380 nan 0.000 0.463 3 T N 0.048 114.694 114.554 0.154 0.000 2.861 3 T HA 0.506 4.855 4.350 -0.002 0.000 0.287 3 T C -0.263 174.532 174.700 0.158 0.000 1.003 3 T CA -0.729 61.470 62.100 0.165 0.000 0.977 3 T CB 1.360 70.325 68.868 0.162 0.000 0.996 3 T HN 0.314 nan 8.240 nan 0.000 0.448 4 V N 0.346 120.376 119.914 0.195 0.000 2.680 4 V HA 0.929 5.048 4.120 -0.002 0.000 0.309 4 V C -0.359 175.936 176.094 0.335 0.000 1.052 4 V CA -0.665 61.778 62.300 0.238 0.000 0.908 4 V CB 1.890 33.828 31.823 0.192 0.000 1.001 4 V HN 0.817 nan 8.190 nan 0.000 0.431 5 S N 3.788 119.678 115.700 0.316 0.000 2.566 5 S HA 0.877 5.346 4.470 -0.002 0.000 0.298 5 S C -1.199 173.490 174.600 0.149 0.000 1.083 5 S CA -0.360 57.971 58.200 0.218 0.000 0.978 5 S CB 1.724 65.000 63.200 0.127 0.000 1.073 5 S HN 0.955 nan 8.310 nan 0.000 0.491 6 F N 3.073 122.845 119.950 -0.296 0.000 2.653 6 F HA 0.425 4.952 4.527 -0.001 0.000 0.327 6 F C -0.949 174.673 175.800 -0.297 0.000 1.195 6 F CA -1.011 56.680 58.000 -0.514 0.000 0.993 6 F CB 1.115 39.353 39.000 -1.270 0.000 1.259 6 F HN 0.540 nan 8.300 nan 0.000 0.478 7 N N 6.779 125.117 118.700 -0.603 0.000 2.422 7 N HA 0.244 4.983 4.740 -0.002 0.000 0.266 7 N C 0.683 175.657 175.510 -0.893 0.000 1.007 7 N CA -0.267 52.444 53.050 -0.565 0.000 0.941 7 N CB 1.339 39.642 38.487 -0.307 0.000 1.115 7 N HN 0.901 nan 8.380 nan 0.000 0.492 8 L N 2.422 123.215 121.223 -0.716 0.000 2.549 8 L HA 0.023 4.362 4.340 -0.002 0.000 0.229 8 L C 1.891 178.538 176.870 -0.371 0.000 1.158 8 L CA 0.659 55.131 54.840 -0.613 0.000 0.842 8 L CB -0.178 41.664 42.059 -0.361 0.000 0.952 8 L HN 0.602 nan 8.230 nan 0.000 0.452 9 G N -0.310 108.306 108.800 -0.307 0.000 3.042 9 G HA2 0.015 3.974 3.960 -0.002 0.000 0.212 9 G HA3 0.015 3.974 3.960 -0.002 0.000 0.212 9 G C 0.586 175.397 174.900 -0.147 0.000 1.166 9 G CA -0.169 44.835 45.100 -0.160 0.000 0.767 9 G HN 0.434 nan 8.290 nan 0.000 0.546 10 E N 0.423 120.432 120.200 -0.318 0.000 3.896 10 E HA 0.415 4.764 4.350 -0.002 0.000 0.217 10 E C 1.315 177.572 176.600 -0.572 0.000 1.150 10 E CA -0.348 55.757 56.400 -0.492 0.000 1.338 10 E CB 1.164 30.562 29.700 -0.503 0.000 1.242 10 E HN 0.143 nan 8.360 nan 0.000 0.435 11 A N 1.101 123.737 122.820 -0.306 0.000 1.986 11 A HA -0.259 4.060 4.320 -0.002 0.000 0.220 11 A C 1.898 179.485 177.584 0.004 0.000 1.171 11 A CA 1.524 53.488 52.037 -0.121 0.000 0.640 11 A CB -0.918 17.890 19.000 -0.320 0.000 0.811 11 A HN 0.661 nan 8.150 nan 0.000 0.451 12 Y N -1.189 119.210 120.300 0.166 0.000 2.569 12 Y HA 0.042 4.591 4.550 -0.002 0.000 0.293 12 Y C 1.538 177.583 175.900 0.242 0.000 1.144 12 Y CA 0.894 59.131 58.100 0.227 0.000 1.321 12 Y CB -0.352 38.252 38.460 0.238 0.000 0.982 12 Y HN 0.231 nan 8.280 nan 0.000 0.558 13 E N -0.296 119.856 120.200 -0.079 0.000 2.478 13 E HA -0.115 4.234 4.350 -0.002 0.000 0.194 13 E C 1.312 178.043 176.600 0.218 0.000 1.045 13 E CA 0.161 56.630 56.400 0.116 0.000 0.868 13 E CB -0.417 29.305 29.700 0.038 0.000 0.885 13 E HN 0.675 nan 8.360 nan 0.000 0.505 14 Y N 2.259 122.610 120.300 0.086 0.000 2.069 14 Y HA -0.198 4.351 4.550 -0.002 0.000 0.278 14 Y C -0.855 175.030 175.900 -0.025 0.000 1.175 14 Y CA 2.085 60.088 58.100 -0.162 0.000 1.134 14 Y CB -1.180 37.199 38.460 -0.135 0.000 0.965 14 Y HN 0.079 nan 8.280 nan 0.000 0.498 15 P HA -0.150 nan 4.420 nan 0.000 0.216 15 P C 1.626 178.871 177.300 -0.091 0.000 1.150 15 P CA 2.774 65.834 63.100 -0.066 0.000 0.837 15 P CB -0.135 31.607 31.700 0.071 0.000 0.786 16 T N -0.986 113.571 114.554 0.006 0.000 2.821 16 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 16 T C 1.419 176.113 174.700 -0.010 0.000 1.046 16 T CA 0.912 63.024 62.100 0.020 0.000 1.139 16 T CB -0.962 67.959 68.868 0.088 0.000 0.871 16 T HN 0.047 nan 8.240 nan 0.000 0.454 17 F N 2.295 122.139 119.950 -0.178 0.000 2.095 17 F HA -0.095 4.431 4.527 -0.001 0.000 0.298 17 F C 1.879 177.512 175.800 -0.279 0.000 1.104 17 F CA 0.972 58.840 58.000 -0.221 0.000 1.232 17 F CB -0.499 38.275 39.000 -0.377 0.000 0.987 17 F HN 0.003 nan 8.300 nan 0.000 0.475 18 I N 0.536 120.691 120.570 -0.691 0.000 2.286 18 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 18 I C 2.365 178.223 176.117 -0.431 0.000 1.115 18 I CA 1.408 62.273 61.300 -0.725 0.000 1.392 18 I CB -1.544 36.072 38.000 -0.640 0.000 1.065 18 I HN 0.314 nan 8.210 nan 0.000 0.418 19 Q N 1.257 120.890 119.800 -0.279 0.000 2.119 19 Q HA -0.190 4.149 4.340 -0.002 0.000 0.201 19 Q C 1.687 177.595 176.000 -0.153 0.000 0.972 19 Q CA 1.702 57.405 55.803 -0.166 0.000 0.847 19 Q CB -0.161 28.521 28.738 -0.094 0.000 0.903 19 Q HN 0.391 nan 8.270 nan 0.000 0.433 20 D N -0.361 119.941 120.400 -0.163 0.000 2.178 20 D HA -0.131 4.508 4.640 -0.002 0.000 0.202 20 D C 1.722 177.931 176.300 -0.152 0.000 0.974 20 D CA 0.759 54.693 54.000 -0.111 0.000 0.841 20 D CB -0.138 40.633 40.800 -0.049 0.000 0.953 20 D HN 0.275 nan 8.370 nan 0.000 0.478 21 L N 1.130 122.177 121.223 -0.294 0.000 2.056 21 L HA -0.057 4.282 4.340 -0.002 0.000 0.207 21 L C 2.103 178.871 176.870 -0.170 0.000 1.078 21 L CA 1.536 56.212 54.840 -0.274 0.000 0.749 21 L CB -0.288 41.485 42.059 -0.477 0.000 0.901 21 L HN -0.180 nan 8.230 nan 0.000 0.433 22 R N -0.303 120.093 120.500 -0.174 0.000 2.096 22 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 22 R C 2.074 178.337 176.300 -0.061 0.000 1.127 22 R CA 1.791 57.827 56.100 -0.105 0.000 0.968 22 R CB -0.600 29.641 30.300 -0.099 0.000 0.861 22 R HN 0.600 nan 8.270 nan 0.000 0.440 23 N N 0.183 118.847 118.700 -0.060 0.000 2.166 23 N HA -0.153 4.586 4.740 -0.002 0.000 0.186 23 N C 1.408 176.909 175.510 -0.015 0.000 1.019 23 N CA 0.717 53.749 53.050 -0.029 0.000 0.856 23 N CB 0.068 38.540 38.487 -0.025 0.000 0.993 23 N HN 0.200 nan 8.380 nan 0.000 0.426 24 E N 0.784 120.972 120.200 -0.020 0.000 2.208 24 E HA -0.052 4.297 4.350 -0.002 0.000 0.193 24 E C 1.947 178.550 176.600 0.006 0.000 0.988 24 E CA 0.581 56.982 56.400 0.002 0.000 0.828 24 E CB 0.034 29.739 29.700 0.008 0.000 0.763 24 E HN 0.470 nan 8.360 nan 0.000 0.478 25 L N 0.229 121.449 121.223 -0.006 0.000 2.307 25 L HA 0.130 4.469 4.340 -0.002 0.000 0.211 25 L C 1.342 178.229 176.870 0.028 0.000 1.099 25 L CA 0.154 55.001 54.840 0.011 0.000 0.816 25 L CB -0.105 41.955 42.059 0.002 0.000 0.952 25 L HN -0.138 nan 8.230 nan 0.000 0.455 26 A N 0.791 123.621 122.820 0.017 0.000 2.981 26 A HA 0.117 4.436 4.320 -0.002 0.000 0.280 26 A C 0.970 178.569 177.584 0.025 0.000 1.797 26 A CA 0.118 52.170 52.037 0.025 0.000 1.456 26 A CB -0.456 18.551 19.000 0.012 0.000 1.057 26 A HN 0.305 nan 8.150 nan 0.000 0.602 27 K N 1.296 121.716 120.400 0.033 0.000 2.373 27 K HA 0.158 4.477 4.320 -0.002 0.000 0.200 27 K C 1.065 177.681 176.600 0.027 0.000 1.054 27 K CA 0.413 56.715 56.287 0.024 0.000 1.065 27 K CB 0.954 33.464 32.500 0.016 0.000 0.886 27 K HN 0.613 nan 8.250 nan 0.000 0.546 28 G N 0.585 109.412 108.800 0.044 0.000 2.531 28 G HA2 0.179 4.138 3.960 -0.002 0.000 0.313 28 G HA3 0.179 4.138 3.960 -0.002 0.000 0.313 28 G C -0.548 174.379 174.900 0.045 0.000 1.238 28 G CA -0.390 44.739 45.100 0.049 0.000 0.994 28 G HN -0.106 nan 8.290 nan 0.000 0.493 29 T N 2.618 117.201 114.554 0.048 0.000 2.814 29 T HA 0.351 4.700 4.350 -0.002 0.000 0.297 29 T C -2.050 172.680 174.700 0.050 0.000 0.956 29 T CA -0.313 61.812 62.100 0.041 0.000 1.123 29 T CB 1.128 70.019 68.868 0.038 0.000 0.902 29 T HN 0.191 nan 8.240 nan 0.000 0.528 30 P HA 0.246 nan 4.420 nan 0.000 0.267 30 P C -0.935 176.367 177.300 0.004 0.000 1.200 30 P CA -0.376 62.732 63.100 0.013 0.000 0.772 30 P CB 0.536 32.239 31.700 0.005 0.000 0.855 31 V N 4.161 124.051 119.914 -0.039 0.000 2.638 31 V HA 0.238 4.357 4.120 -0.002 0.000 0.306 31 V C -0.398 175.643 176.094 -0.088 0.000 1.052 31 V CA -0.534 61.723 62.300 -0.072 0.000 0.885 31 V CB 1.043 32.762 31.823 -0.174 0.000 0.999 31 V HN 0.822 nan 8.190 nan 0.000 0.424 32 c N 5.694 124.259 118.600 -0.058 0.000 4.114 32 c HA -0.170 4.399 4.570 -0.002 0.000 0.300 32 c C 1.206 175.276 174.090 -0.033 0.000 1.423 32 c CA 1.439 57.740 56.329 -0.046 0.000 2.034 32 c CB -2.955 39.517 42.510 -0.063 0.000 1.299 32 c HN 1.222 nan 8.230 nan 0.000 0.727 33 Q N -3.036 116.750 119.800 -0.023 0.000 2.494 33 Q HA -0.230 4.109 4.340 -0.002 0.000 0.266 33 Q C -0.201 175.791 176.000 -0.014 0.000 1.053 33 Q CA 1.213 57.009 55.803 -0.012 0.000 1.029 33 Q CB -0.837 27.898 28.738 -0.004 0.000 1.423 33 Q HN 0.874 nan 8.270 nan 0.000 0.516 34 L N -0.441 120.765 121.223 -0.028 0.000 2.354 34 L HA 0.615 4.954 4.340 -0.002 0.000 0.269 34 L C -2.244 174.613 176.870 -0.023 0.000 1.005 34 L CA -2.420 52.404 54.840 -0.026 0.000 0.819 34 L CB 1.687 43.718 42.059 -0.046 0.000 1.311 34 L HN -0.228 nan 8.230 nan 0.000 0.423 35 P HA 0.211 nan 4.420 nan 0.000 0.272 35 P C -1.227 176.086 177.300 0.021 0.000 1.223 35 P CA -0.228 62.878 63.100 0.010 0.000 0.784 35 P CB 0.950 32.657 31.700 0.011 0.000 0.923 36 V N 0.549 120.492 119.914 0.048 0.000 2.888 36 V HA 0.421 4.540 4.120 -0.002 0.000 0.309 36 V C 0.321 176.484 176.094 0.115 0.000 1.114 36 V CA -0.681 61.671 62.300 0.086 0.000 0.940 36 V CB 2.066 33.961 31.823 0.119 0.000 1.021 36 V HN 0.676 nan 8.190 nan 0.000 0.426 37 T N 1.782 116.435 114.554 0.164 0.000 2.816 37 T HA 0.698 5.047 4.350 -0.002 0.000 0.282 37 T C -0.283 174.536 174.700 0.198 0.000 0.993 37 T CA -0.522 61.690 62.100 0.187 0.000 0.994 37 T CB 0.930 69.963 68.868 0.276 0.000 1.025 37 T HN 0.412 nan 8.240 nan 0.000 0.529 38 L N 1.565 122.862 121.223 0.124 0.000 2.307 38 L HA 0.335 4.674 4.340 -0.002 0.000 0.282 38 L C 1.864 178.672 176.870 -0.104 0.000 1.051 38 L CA -0.692 54.163 54.840 0.025 0.000 0.804 38 L CB 1.638 43.678 42.059 -0.032 0.000 1.197 38 L HN 0.908 nan 8.230 nan 0.000 0.431 39 Q N 1.252 120.812 119.800 -0.400 0.000 2.123 39 Q HA -0.060 4.279 4.340 -0.002 0.000 0.199 39 Q C 0.190 175.832 176.000 -0.595 0.000 0.966 39 Q CA 1.272 56.410 55.803 -1.108 0.000 0.845 39 Q CB 0.396 28.358 28.738 -1.294 0.000 0.907 39 Q HN 0.785 nan 8.270 nan 0.000 0.439 40 T N -1.939 112.406 114.554 -0.348 0.000 2.900 40 T HA 0.686 5.035 4.350 -0.002 0.000 0.295 40 T C -0.658 173.943 174.700 -0.165 0.000 1.044 40 T CA -0.874 61.082 62.100 -0.240 0.000 0.995 40 T CB 2.037 70.785 68.868 -0.200 0.000 1.072 40 T HN 0.252 nan 8.240 nan 0.000 0.473 41 I N 0.535 121.019 120.570 -0.143 0.000 2.984 41 I HA 0.642 4.811 4.170 -0.002 0.000 0.303 41 I C -0.538 175.525 176.117 -0.089 0.000 1.381 41 I CA -1.308 59.930 61.300 -0.104 0.000 0.988 41 I CB 1.868 39.808 38.000 -0.100 0.000 1.307 41 I HN 1.136 nan 8.210 nan 0.000 0.460 42 A N 3.354 126.141 122.820 -0.056 0.000 2.531 42 A HA 0.081 4.400 4.320 -0.002 0.000 0.236 42 A C 0.660 178.232 177.584 -0.021 0.000 1.062 42 A CA 0.271 52.287 52.037 -0.034 0.000 0.760 42 A CB -0.018 18.971 19.000 -0.018 0.000 0.995 42 A HN 0.812 nan 8.150 nan 0.000 0.501 43 D N 1.034 121.432 120.400 -0.004 0.000 2.190 43 D HA -0.171 4.469 4.640 -0.002 0.000 0.200 43 D C 1.283 177.680 176.300 0.160 0.000 0.992 43 D CA 1.802 55.829 54.000 0.044 0.000 0.854 43 D CB -0.099 40.736 40.800 0.059 0.000 0.936 43 D HN 0.807 nan 8.370 nan 0.000 0.462 44 D N 0.204 120.657 120.400 0.089 0.000 2.371 44 D HA -0.112 4.527 4.640 -0.002 0.000 0.221 44 D C 0.864 177.243 176.300 0.132 0.000 0.986 44 D CA 0.560 54.580 54.000 0.033 0.000 0.899 44 D CB -0.110 40.659 40.800 -0.052 0.000 0.902 44 D HN 0.162 nan 8.370 nan 0.000 0.530 45 K N -0.693 119.823 120.400 0.195 0.000 2.533 45 K HA 0.183 4.502 4.320 -0.002 0.000 0.202 45 K C 1.313 177.962 176.600 0.081 0.000 1.096 45 K CA -0.393 56.005 56.287 0.185 0.000 1.056 45 K CB 0.949 33.488 32.500 0.066 0.000 0.890 45 K HN -0.168 nan 8.250 nan 0.000 0.552 46 R N 0.690 121.180 120.500 -0.016 0.000 2.148 46 R HA 0.058 4.397 4.340 -0.002 0.000 0.227 46 R C -0.308 175.485 176.300 -0.844 0.000 1.103 46 R CA 1.340 57.145 56.100 -0.491 0.000 0.983 46 R CB 0.037 29.905 30.300 -0.720 0.000 0.874 46 R HN -0.049 nan 8.270 nan 0.000 0.451 47 F N -2.040 117.698 119.950 -0.354 0.000 2.593 47 F HA 0.501 5.027 4.527 -0.002 0.000 0.320 47 F C -0.583 175.072 175.800 -0.241 0.000 1.060 47 F CA -1.303 56.436 58.000 -0.436 0.000 0.940 47 F CB 1.900 40.435 39.000 -0.776 0.000 1.268 47 F HN -0.365 nan 8.300 nan 0.000 0.475 48 V N 3.932 123.911 119.914 0.107 0.000 2.604 48 V HA 0.631 4.750 4.120 -0.002 0.000 0.305 48 V C -1.207 174.975 176.094 0.147 0.000 1.043 48 V CA -0.702 61.675 62.300 0.128 0.000 0.888 48 V CB 1.917 33.797 31.823 0.097 0.000 0.995 48 V HN 0.634 nan 8.190 nan 0.000 0.429 49 L N 6.366 127.697 121.223 0.179 0.000 2.309 49 L HA 0.652 4.991 4.340 -0.002 0.000 0.282 49 L C -0.742 176.262 176.870 0.224 0.000 1.036 49 L CA -0.858 54.106 54.840 0.208 0.000 0.806 49 L CB 1.872 44.075 42.059 0.239 0.000 1.220 49 L HN 0.382 nan 8.230 nan 0.000 0.429 50 V N 1.684 121.750 119.914 0.253 0.000 2.326 50 V HA 0.217 4.337 4.120 -0.002 0.000 0.281 50 V C -0.810 175.439 176.094 0.258 0.000 1.015 50 V CA -0.632 61.847 62.300 0.299 0.000 0.823 50 V CB 1.473 33.506 31.823 0.351 0.000 1.009 50 V HN 0.605 nan 8.190 nan 0.000 0.436 51 D N 5.163 125.694 120.400 0.218 0.000 2.339 51 D HA 0.458 5.097 4.640 -0.002 0.000 0.241 51 D C -0.187 176.165 176.300 0.087 0.000 1.183 51 D CA 0.224 54.309 54.000 0.142 0.000 0.859 51 D CB 1.145 42.014 40.800 0.115 0.000 1.067 51 D HN 0.382 nan 8.370 nan 0.000 0.484 52 I N 2.108 122.716 120.570 0.063 0.000 2.339 52 I HA 0.224 4.393 4.170 -0.002 0.000 0.290 52 I C 0.144 176.215 176.117 -0.077 0.000 0.994 52 I CA -0.409 60.887 61.300 -0.007 0.000 1.191 52 I CB 1.536 39.572 38.000 0.060 0.000 1.343 52 I HN 0.046 nan 8.210 nan 0.000 0.458 53 T N 3.643 118.106 114.554 -0.151 0.000 2.807 53 T HA 0.390 4.739 4.350 -0.002 0.000 0.279 53 T C 0.271 174.840 174.700 -0.218 0.000 0.993 53 T CA -0.663 61.335 62.100 -0.170 0.000 0.970 53 T CB 1.536 70.317 68.868 -0.144 0.000 0.950 53 T HN 0.700 nan 8.240 nan 0.000 0.441 54 T N -0.974 113.453 114.554 -0.211 0.000 2.847 54 T HA 0.258 4.607 4.350 -0.002 0.000 0.279 54 T C 1.771 176.365 174.700 -0.175 0.000 0.984 54 T CA -0.224 61.752 62.100 -0.207 0.000 0.988 54 T CB 0.705 69.441 68.868 -0.220 0.000 1.040 54 T HN 0.623 nan 8.240 nan 0.000 0.528 55 T N -1.780 112.686 114.554 -0.146 0.000 3.007 55 T HA -0.066 4.283 4.350 -0.002 0.000 0.270 55 T C 1.804 176.447 174.700 -0.096 0.000 1.107 55 T CA 0.843 62.881 62.100 -0.102 0.000 1.118 55 T CB -0.781 68.053 68.868 -0.056 0.000 0.889 55 T HN 0.749 nan 8.240 nan 0.000 0.506 56 S N 0.949 116.575 115.700 -0.123 0.000 2.631 56 S HA 0.242 4.711 4.470 -0.002 0.000 0.217 56 S C 0.636 175.152 174.600 -0.141 0.000 0.958 56 S CA -0.406 57.721 58.200 -0.122 0.000 0.920 56 S CB -0.603 62.512 63.200 -0.140 0.000 0.776 56 S HN 0.654 nan 8.310 nan 0.000 0.517 57 K N -0.083 120.229 120.400 -0.146 0.000 3.291 57 K HA -0.143 4.176 4.320 -0.002 0.000 0.290 57 K C -0.846 175.637 176.600 -0.195 0.000 1.235 57 K CA 0.800 57.001 56.287 -0.143 0.000 0.848 57 K CB -1.736 30.703 32.500 -0.103 0.000 1.295 57 K HN 0.498 nan 8.250 nan 0.000 0.497 58 K N 0.938 121.164 120.400 -0.290 0.000 2.182 58 K HA 0.394 4.714 4.320 -0.002 0.000 0.262 58 K C -0.218 176.156 176.600 -0.377 0.000 0.957 58 K CA -0.531 55.458 56.287 -0.498 0.000 0.842 58 K CB 1.921 33.910 32.500 -0.853 0.000 1.099 58 K HN -0.066 nan 8.250 nan 0.000 0.438 59 T N 1.201 115.603 114.554 -0.254 0.000 2.863 59 T HA 0.431 4.780 4.350 -0.002 0.000 0.285 59 T C -0.814 173.896 174.700 0.017 0.000 1.009 59 T CA -0.849 61.193 62.100 -0.096 0.000 0.989 59 T CB 1.506 70.352 68.868 -0.036 0.000 1.004 59 T HN 0.411 nan 8.240 nan 0.000 0.455 60 V N 0.482 120.396 119.914 -0.001 0.000 2.531 60 V HA 0.650 4.769 4.120 -0.002 0.000 0.301 60 V C -0.760 175.384 176.094 0.083 0.000 1.034 60 V CA -1.130 61.182 62.300 0.020 0.000 0.865 60 V CB 1.451 33.188 31.823 -0.143 0.000 0.995 60 V HN 0.745 nan 8.190 nan 0.000 0.424 61 K N 3.885 124.344 120.400 0.099 0.000 2.268 61 K HA 0.613 4.932 4.320 -0.002 0.000 0.276 61 K C -0.817 175.957 176.600 0.290 0.000 1.080 61 K CA -0.479 55.912 56.287 0.174 0.000 0.910 61 K CB 1.775 34.369 32.500 0.156 0.000 1.163 61 K HN 0.679 nan 8.250 nan 0.000 0.465 62 V N 2.687 122.793 119.914 0.320 0.000 2.432 62 V HA 0.323 4.442 4.120 -0.002 0.000 0.275 62 V C 0.228 176.524 176.094 0.336 0.000 1.043 62 V CA -0.844 61.685 62.300 0.381 0.000 0.925 62 V CB 1.224 33.250 31.823 0.339 0.000 0.985 62 V HN 0.803 nan 8.190 nan 0.000 0.466 63 A N 6.746 129.764 122.820 0.331 0.000 2.290 63 A HA 0.817 5.136 4.320 -0.002 0.000 0.310 63 A C -0.515 177.180 177.584 0.185 0.000 1.202 63 A CA -0.402 51.727 52.037 0.153 0.000 0.837 63 A CB 0.256 19.184 19.000 -0.121 0.000 1.139 63 A HN 0.783 nan 8.150 nan 0.000 0.509 64 I N 1.945 122.639 120.570 0.207 0.000 2.465 64 I HA 0.200 4.369 4.170 -0.002 0.000 0.291 64 I C -0.651 175.651 176.117 0.309 0.000 1.014 64 I CA -0.753 60.688 61.300 0.235 0.000 1.093 64 I CB 2.017 40.113 38.000 0.160 0.000 1.267 64 I HN 0.614 nan 8.210 nan 0.000 0.431 65 D N 5.410 125.992 120.400 0.303 0.000 2.358 65 D HA 0.040 4.679 4.640 -0.002 0.000 0.258 65 D C 1.124 177.424 176.300 -0.001 0.000 1.223 65 D CA -0.095 53.976 54.000 0.118 0.000 0.886 65 D CB 1.708 42.575 40.800 0.112 0.000 1.120 65 D HN 0.421 nan 8.370 nan 0.000 0.482 66 V N 2.217 122.077 119.914 -0.090 0.000 2.913 66 V HA -0.147 3.972 4.120 -0.002 0.000 0.260 66 V C 1.955 178.050 176.094 0.002 0.000 1.098 66 V CA 1.934 64.214 62.300 -0.034 0.000 1.121 66 V CB -1.255 30.541 31.823 -0.045 0.000 0.714 66 V HN 0.666 nan 8.190 nan 0.000 0.487 67 T N -0.559 113.972 114.554 -0.039 0.000 2.904 67 T HA -0.098 4.251 4.350 -0.002 0.000 0.267 67 T C 1.173 176.008 174.700 0.226 0.000 1.059 67 T CA 1.434 63.562 62.100 0.046 0.000 1.137 67 T CB -0.347 68.468 68.868 -0.089 0.000 0.879 67 T HN 0.735 nan 8.240 nan 0.000 0.467 68 D N -0.426 120.022 120.400 0.080 0.000 2.539 68 D HA 0.211 4.850 4.640 -0.002 0.000 0.232 68 D C 0.657 176.987 176.300 0.049 0.000 1.256 68 D CA -0.136 53.914 54.000 0.084 0.000 0.810 68 D CB -0.316 40.222 40.800 -0.436 0.000 1.090 68 D HN 0.309 nan 8.370 nan 0.000 0.519 69 V N 0.199 120.139 119.914 0.043 0.000 4.349 69 V HA -0.301 3.819 4.120 -0.002 0.000 0.247 69 V C -0.156 176.047 176.094 0.181 0.000 0.442 69 V CA 0.764 63.079 62.300 0.024 0.000 0.865 69 V CB -3.132 28.576 31.823 -0.191 0.000 0.887 69 V HN 0.464 nan 8.190 nan 0.000 1.302 70 Y N -1.161 119.154 120.300 0.025 0.000 2.335 70 Y HA 0.469 5.017 4.550 -0.002 0.000 0.331 70 Y C 0.776 176.719 175.900 0.072 0.000 1.094 70 Y CA -1.077 57.040 58.100 0.028 0.000 1.253 70 Y CB 1.401 39.894 38.460 0.054 0.000 1.203 70 Y HN 0.087 nan 8.280 nan 0.000 0.508 71 V N 5.195 125.222 119.914 0.188 0.000 2.555 71 V HA -0.049 4.070 4.120 -0.002 0.000 0.286 71 V C 0.760 176.962 176.094 0.179 0.000 1.044 71 V CA 0.112 62.534 62.300 0.204 0.000 1.026 71 V CB 1.163 33.120 31.823 0.223 0.000 0.981 71 V HN 0.811 nan 8.190 nan 0.000 0.480 72 V N 1.876 121.923 119.914 0.222 0.000 3.635 72 V HA 0.795 4.914 4.120 -0.002 0.000 0.266 72 V C 0.665 176.915 176.094 0.259 0.000 1.316 72 V CA 0.861 63.278 62.300 0.195 0.000 1.060 72 V CB -0.033 31.906 31.823 0.193 0.000 0.820 72 V HN 1.093 nan 8.190 nan 0.000 0.447 73 G N -0.097 108.911 108.800 0.346 0.000 2.317 73 G HA2 0.499 4.458 3.960 -0.002 0.000 0.293 73 G HA3 0.499 4.458 3.960 -0.002 0.000 0.293 73 G C -1.613 173.563 174.900 0.461 0.000 1.287 73 G CA -0.114 45.204 45.100 0.363 0.000 0.850 73 G HN 1.088 nan 8.290 nan 0.000 0.515 74 Y N -2.185 118.212 120.300 0.162 0.000 2.670 74 Y HA 0.847 5.396 4.550 -0.002 0.000 0.334 74 Y C -0.861 174.787 175.900 -0.420 0.000 1.185 74 Y CA -1.238 56.893 58.100 0.051 0.000 1.053 74 Y CB 1.675 40.184 38.460 0.083 0.000 1.298 74 Y HN 0.711 nan 8.280 nan 0.000 0.459 75 Q N 2.203 121.731 119.800 -0.453 0.000 2.330 75 Q HA 0.424 4.763 4.340 -0.002 0.000 0.269 75 Q C -1.669 174.199 176.000 -0.220 0.000 1.022 75 Q CA -0.624 54.743 55.803 -0.728 0.000 0.796 75 Q CB 1.770 29.763 28.738 -1.242 0.000 1.271 75 Q HN 0.913 nan 8.270 nan 0.000 0.450 76 D N 2.851 123.135 120.400 -0.193 0.000 2.855 76 D HA 0.481 5.120 4.640 -0.002 0.000 0.231 76 D C -0.796 175.353 176.300 -0.251 0.000 1.225 76 D CA -0.398 53.499 54.000 -0.171 0.000 1.074 76 D CB 1.081 41.770 40.800 -0.184 0.000 1.235 76 D HN 0.400 nan 8.370 nan 0.000 0.635 77 K N -1.104 119.034 120.400 -0.438 0.000 2.435 77 K HA 0.414 4.733 4.320 -0.002 0.000 0.251 77 K C -1.236 175.298 176.600 -0.112 0.000 0.954 77 K CA -0.849 55.293 56.287 -0.242 0.000 0.820 77 K CB 2.922 35.312 32.500 -0.184 0.000 1.292 77 K HN 0.618 nan 8.250 nan 0.000 0.436 78 W N 2.853 124.037 121.300 -0.192 0.000 3.326 78 W HA 0.094 4.753 4.660 -0.001 0.000 0.333 78 W C -1.016 175.445 176.519 -0.096 0.000 1.108 78 W CA -0.365 56.894 57.345 -0.144 0.000 1.245 78 W CB 1.034 30.414 29.460 -0.133 0.000 1.331 78 W HN 0.867 nan 8.180 nan 0.000 0.464 79 D N 3.971 123.750 120.400 -1.036 0.000 2.772 79 D HA -0.177 4.462 4.640 -0.002 0.000 0.233 79 D C 1.157 177.253 176.300 -0.340 0.000 1.143 79 D CA 2.986 56.525 54.000 -0.768 0.000 0.700 79 D CB -1.002 39.337 40.800 -0.768 0.000 1.076 79 D HN 1.228 nan 8.370 nan 0.000 0.430 80 G N -0.845 107.803 108.800 -0.253 0.000 2.184 80 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.264 80 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.264 80 G C 0.385 175.232 174.900 -0.089 0.000 0.975 80 G CA 0.845 45.861 45.100 -0.140 0.000 0.642 80 G HN 0.632 nan 8.290 nan 0.000 0.536 81 K N 0.195 120.548 120.400 -0.078 0.000 2.350 81 K HA 0.461 4.780 4.320 -0.002 0.000 0.241 81 K C -0.802 175.784 176.600 -0.023 0.000 0.994 81 K CA -1.117 55.151 56.287 -0.031 0.000 0.839 81 K CB 1.297 33.796 32.500 -0.002 0.000 1.244 81 K HN 0.034 nan 8.250 nan 0.000 0.443 82 D N 1.619 122.002 120.400 -0.030 0.000 2.382 82 D HA 0.077 4.716 4.640 -0.002 0.000 0.240 82 D C -0.179 176.080 176.300 -0.068 0.000 1.146 82 D CA 0.431 54.390 54.000 -0.068 0.000 0.897 82 D CB 0.788 41.544 40.800 -0.074 0.000 1.197 82 D HN 0.292 nan 8.370 nan 0.000 0.432 83 R N 0.141 120.553 120.500 -0.146 0.000 2.533 83 R HA 0.579 4.918 4.340 -0.002 0.000 0.288 83 R C -1.689 174.408 176.300 -0.337 0.000 1.039 83 R CA -0.721 55.280 56.100 -0.165 0.000 0.909 83 R CB 1.383 31.615 30.300 -0.113 0.000 1.195 83 R HN 0.411 nan 8.270 nan 0.000 0.438 84 A N 3.832 126.459 122.820 -0.323 0.000 2.276 84 A HA 0.580 4.899 4.320 -0.002 0.000 0.316 84 A C -0.882 176.357 177.584 -0.575 0.000 1.229 84 A CA -0.557 51.170 52.037 -0.517 0.000 0.851 84 A CB 1.385 20.269 19.000 -0.193 0.000 1.165 84 A HN 0.415 nan 8.150 nan 0.000 0.513 85 V N 3.250 122.636 119.914 -0.880 0.000 2.444 85 V HA 0.497 4.616 4.120 -0.002 0.000 0.294 85 V C -0.963 174.739 176.094 -0.653 0.000 1.022 85 V CA -0.192 61.674 62.300 -0.723 0.000 0.850 85 V CB 0.761 31.986 31.823 -0.995 0.000 0.992 85 V HN 0.750 nan 8.190 nan 0.000 0.426 86 F N 3.775 123.663 119.950 -0.103 0.000 2.522 86 F HA 0.626 5.152 4.527 -0.002 0.000 0.324 86 F C 0.240 175.979 175.800 -0.101 0.000 1.077 86 F CA -0.773 57.199 58.000 -0.045 0.000 0.944 86 F CB 1.671 40.641 39.000 -0.050 0.000 1.175 86 F HN 0.225 nan 8.300 nan 0.000 0.468 87 L N 1.344 122.613 121.223 0.076 0.000 2.453 87 L HA 0.195 4.534 4.340 -0.002 0.000 0.261 87 L C 0.029 176.856 176.870 -0.071 0.000 1.179 87 L CA -0.259 54.498 54.840 -0.139 0.000 0.813 87 L CB 0.441 42.360 42.059 -0.234 0.000 1.110 87 L HN 0.568 nan 8.230 nan 0.000 0.466 88 D N 1.307 121.632 120.400 -0.124 0.000 2.344 88 D HA 0.070 4.709 4.640 -0.002 0.000 0.244 88 D C 0.007 176.288 176.300 -0.031 0.000 1.134 88 D CA -0.038 53.920 54.000 -0.069 0.000 0.930 88 D CB 0.603 41.362 40.800 -0.068 0.000 1.175 88 D HN 0.328 nan 8.370 nan 0.000 0.437 89 K N -0.243 120.146 120.400 -0.020 0.000 3.230 89 K HA -0.113 4.206 4.320 -0.002 0.000 0.285 89 K C -0.112 176.499 176.600 0.020 0.000 1.196 89 K CA 0.833 57.121 56.287 0.001 0.000 0.838 89 K CB -2.946 29.564 32.500 0.016 0.000 1.262 89 K HN 0.365 nan 8.250 nan 0.000 0.492 90 V N -2.056 117.862 119.914 0.007 0.000 3.036 90 V HA 0.586 4.705 4.120 -0.002 0.000 0.308 90 V C -1.609 174.497 176.094 0.020 0.000 1.070 90 V CA -1.936 60.388 62.300 0.041 0.000 1.056 90 V CB 0.408 32.259 31.823 0.047 0.000 1.084 90 V HN -0.073 nan 8.190 nan 0.000 0.471 91 P HA 0.168 nan 4.420 nan 0.000 0.266 91 P C 0.940 178.240 177.300 0.000 0.000 1.195 91 P CA 0.245 63.373 63.100 0.047 0.000 0.768 91 P CB 0.330 32.088 31.700 0.097 0.000 0.838 92 T N 0.895 115.439 114.554 -0.018 0.000 2.803 92 T HA -0.144 4.205 4.350 -0.002 0.000 0.269 92 T C 1.679 176.358 174.700 -0.036 0.000 1.052 92 T CA 1.164 63.234 62.100 -0.050 0.000 1.136 92 T CB -0.391 68.455 68.868 -0.036 0.000 0.864 92 T HN 0.257 nan 8.240 nan 0.000 0.467 93 V N 1.266 121.199 119.914 0.032 0.000 2.594 93 V HA -0.107 4.012 4.120 -0.002 0.000 0.253 93 V C 2.471 178.652 176.094 0.144 0.000 1.069 93 V CA 1.759 64.119 62.300 0.100 0.000 1.082 93 V CB -0.941 30.960 31.823 0.131 0.000 0.680 93 V HN 0.515 nan 8.190 nan 0.000 0.469 94 A N 0.365 123.242 122.820 0.095 0.000 1.855 94 A HA -0.173 4.146 4.320 -0.002 0.000 0.215 94 A C 2.459 179.783 177.584 -0.434 0.000 1.191 94 A CA 2.469 54.396 52.037 -0.183 0.000 0.613 94 A CB -1.226 17.692 19.000 -0.136 0.000 0.829 94 A HN 0.693 nan 8.150 nan 0.000 0.442 95 T N -2.923 111.284 114.554 -0.578 0.000 2.995 95 T HA -0.015 4.334 4.350 -0.002 0.000 0.269 95 T C 1.865 176.360 174.700 -0.341 0.000 1.091 95 T CA 1.581 63.177 62.100 -0.839 0.000 1.128 95 T CB -0.201 68.233 68.868 -0.722 0.000 0.891 95 T HN 0.249 nan 8.240 nan 0.000 0.492 96 S N 1.251 116.844 115.700 -0.178 0.000 2.406 96 S HA 0.166 4.635 4.470 -0.002 0.000 0.224 96 S C 1.891 176.489 174.600 -0.003 0.000 1.030 96 S CA 0.413 58.575 58.200 -0.064 0.000 0.958 96 S CB -0.006 63.176 63.200 -0.030 0.000 0.811 96 S HN 0.531 nan 8.310 nan 0.000 0.489 97 K N 0.084 120.498 120.400 0.024 0.000 2.367 97 K HA 0.309 4.628 4.320 -0.002 0.000 0.195 97 K C -0.033 176.623 176.600 0.094 0.000 1.060 97 K CA -0.039 56.310 56.287 0.102 0.000 1.022 97 K CB 0.293 32.926 32.500 0.222 0.000 0.894 97 K HN 0.210 nan 8.250 nan 0.000 0.540 98 L N 1.631 122.806 121.223 -0.079 0.000 2.417 98 L HA 0.183 4.522 4.340 -0.002 0.000 0.268 98 L C -0.106 176.674 176.870 -0.149 0.000 1.158 98 L CA -0.109 54.525 54.840 -0.342 0.000 0.819 98 L CB 0.003 41.571 42.059 -0.818 0.000 1.112 98 L HN 0.246 nan 8.230 nan 0.000 0.458 99 F N 1.009 121.044 119.950 0.142 0.000 2.866 99 F HA -0.170 4.356 4.527 -0.002 0.000 0.254 99 F C -1.732 174.126 175.800 0.097 0.000 1.009 99 F CA -1.013 57.045 58.000 0.096 0.000 0.907 99 F CB -1.645 37.379 39.000 0.039 0.000 0.859 99 F HN 0.359 nan 8.300 nan 0.000 0.842 100 P HA 0.127 nan 4.420 nan 0.000 0.265 100 P C 1.074 178.448 177.300 0.125 0.000 1.193 100 P CA 1.470 64.654 63.100 0.140 0.000 0.765 100 P CB 1.381 33.141 31.700 0.098 0.000 0.823 101 G N 1.751 110.611 108.800 0.100 0.000 2.253 101 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.251 101 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.251 101 G C 0.051 174.997 174.900 0.077 0.000 0.998 101 G CA 0.047 45.193 45.100 0.077 0.000 0.621 101 G HN 0.558 nan 8.290 nan 0.000 0.524 102 V N 2.777 122.753 119.914 0.103 0.000 2.439 102 V HA 0.375 4.494 4.120 -0.002 0.000 0.271 102 V C 1.903 178.042 176.094 0.076 0.000 1.040 102 V CA 1.186 63.533 62.300 0.079 0.000 1.002 102 V CB 0.866 32.737 31.823 0.080 0.000 1.000 102 V HN 0.696 nan 8.190 nan 0.000 0.477 103 T N 0.904 115.489 114.554 0.051 0.000 3.054 103 T HA -0.017 4.332 4.350 -0.002 0.000 0.259 103 T C 1.003 175.723 174.700 0.034 0.000 1.092 103 T CA 0.190 62.317 62.100 0.045 0.000 1.121 103 T CB -0.164 68.726 68.868 0.036 0.000 0.912 103 T HN 0.462 nan 8.240 nan 0.000 0.489 104 N N 2.576 121.289 118.700 0.022 0.000 2.508 104 N HA 0.140 4.879 4.740 -0.002 0.000 0.253 104 N C -1.012 174.486 175.510 -0.021 0.000 1.145 104 N CA -0.242 52.805 53.050 -0.005 0.000 0.973 104 N CB -0.093 38.394 38.487 -0.000 0.000 1.305 104 N HN 0.456 nan 8.380 nan 0.000 0.506 105 R N 1.801 122.307 120.500 0.010 0.000 2.393 105 R HA 0.483 4.822 4.340 -0.002 0.000 0.315 105 R C -0.851 175.468 176.300 0.032 0.000 0.952 105 R CA -0.871 55.266 56.100 0.061 0.000 0.842 105 R CB 1.805 32.208 30.300 0.172 0.000 1.163 105 R HN 0.073 nan 8.270 nan 0.000 0.450 106 V N 2.500 122.411 119.914 -0.005 0.000 2.417 106 V HA 0.335 4.454 4.120 -0.002 0.000 0.291 106 V C 0.134 176.249 176.094 0.035 0.000 1.024 106 V CA -0.705 61.575 62.300 -0.034 0.000 0.861 106 V CB 1.882 33.631 31.823 -0.124 0.000 0.985 106 V HN 0.871 nan 8.190 nan 0.000 0.436 107 T N 3.814 118.376 114.554 0.013 0.000 2.770 107 T HA 0.684 5.033 4.350 -0.002 0.000 0.297 107 T C -0.296 174.355 174.700 -0.082 0.000 0.997 107 T CA -0.554 61.550 62.100 0.007 0.000 0.949 107 T CB 0.495 69.358 68.868 -0.008 0.000 0.941 107 T HN 0.311 nan 8.240 nan 0.000 0.457 108 L N 3.127 124.253 121.223 -0.162 0.000 2.476 108 L HA 0.242 4.581 4.340 -0.002 0.000 0.264 108 L C 2.203 178.888 176.870 -0.308 0.000 1.224 108 L CA -0.514 54.120 54.840 -0.343 0.000 0.821 108 L CB 0.408 42.035 42.059 -0.720 0.000 1.101 108 L HN 0.905 nan 8.230 nan 0.000 0.488 109 T N -2.550 111.841 114.554 -0.272 0.000 3.113 109 T HA 0.097 4.446 4.350 -0.002 0.000 0.256 109 T C 0.080 174.784 174.700 0.006 0.000 1.131 109 T CA -0.049 62.006 62.100 -0.076 0.000 1.074 109 T CB -0.370 68.523 68.868 0.042 0.000 0.944 109 T HN 0.335 nan 8.240 nan 0.000 0.516 110 F N 1.485 121.449 119.950 0.022 0.000 2.538 110 F HA 0.793 5.319 4.527 -0.002 0.000 0.325 110 F C -0.286 175.498 175.800 -0.027 0.000 1.066 110 F CA -2.183 55.820 58.000 0.005 0.000 0.946 110 F CB 0.833 39.844 39.000 0.018 0.000 1.199 110 F HN -0.041 nan 8.300 nan 0.000 0.473 111 D N 0.177 120.687 120.400 0.185 0.000 2.506 111 D HA 0.400 5.039 4.640 -0.002 0.000 0.272 111 D C 0.983 177.314 176.300 0.051 0.000 1.214 111 D CA -0.717 53.315 54.000 0.054 0.000 1.067 111 D CB 0.718 41.531 40.800 0.022 0.000 1.117 111 D HN 0.824 nan 8.370 nan 0.000 0.578 112 G N -1.304 107.442 108.800 -0.091 0.000 3.088 112 G HA2 0.119 4.078 3.960 -0.002 0.000 0.212 112 G HA3 0.119 4.078 3.960 -0.002 0.000 0.212 112 G C 0.402 175.139 174.900 -0.272 0.000 1.173 112 G CA 0.241 45.217 45.100 -0.207 0.000 0.779 112 G HN 0.616 nan 8.290 nan 0.000 0.540 113 S N -0.774 114.818 115.700 -0.179 0.000 2.579 113 S HA 0.181 4.650 4.470 -0.002 0.000 0.275 113 S C 0.939 175.458 174.600 -0.135 0.000 1.345 113 S CA -0.526 57.556 58.200 -0.197 0.000 1.031 113 S CB 0.802 63.960 63.200 -0.070 0.000 0.892 113 S HN 0.183 nan 8.310 nan 0.000 0.529 114 Y N 0.988 121.258 120.300 -0.050 0.000 2.274 114 Y HA -0.092 4.456 4.550 -0.002 0.000 0.290 114 Y C 2.797 178.677 175.900 -0.034 0.000 1.145 114 Y CA 1.616 59.692 58.100 -0.039 0.000 1.203 114 Y CB -0.835 37.610 38.460 -0.026 0.000 0.984 114 Y HN 0.748 nan 8.280 nan 0.000 0.533 115 Q N 0.728 120.604 119.800 0.128 0.000 2.084 115 Q HA -0.143 4.196 4.340 -0.002 0.000 0.202 115 Q C 1.897 177.916 176.000 0.032 0.000 0.978 115 Q CA 1.705 57.549 55.803 0.069 0.000 0.844 115 Q CB -0.046 28.725 28.738 0.056 0.000 0.898 115 Q HN 0.086 nan 8.270 nan 0.000 0.426 116 K N -0.063 120.352 120.400 0.025 0.000 2.103 116 K HA -0.008 4.311 4.320 -0.002 0.000 0.204 116 K C 2.149 178.697 176.600 -0.085 0.000 1.052 116 K CA 0.775 57.068 56.287 0.010 0.000 0.945 116 K CB -0.355 32.186 32.500 0.069 0.000 0.722 116 K HN 0.300 nan 8.250 nan 0.000 0.443 117 L N 1.073 122.252 121.223 -0.074 0.000 2.056 117 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 117 L C 2.431 179.218 176.870 -0.138 0.000 1.078 117 L CA 1.008 55.750 54.840 -0.162 0.000 0.749 117 L CB -0.754 41.302 42.059 -0.005 0.000 0.901 117 L HN -0.038 nan 8.230 nan 0.000 0.433 118 V N -2.947 116.944 119.914 -0.038 0.000 2.515 118 V HA -0.157 3.962 4.120 -0.002 0.000 0.250 118 V C 2.084 178.141 176.094 -0.063 0.000 1.058 118 V CA 1.788 64.066 62.300 -0.038 0.000 1.064 118 V CB -0.801 31.016 31.823 -0.010 0.000 0.675 118 V HN 0.391 nan 8.190 nan 0.000 0.461 119 N N 1.559 120.220 118.700 -0.066 0.000 2.244 119 N HA 0.017 4.756 4.740 -0.002 0.000 0.183 119 N C 1.846 177.300 175.510 -0.093 0.000 1.016 119 N CA 1.896 54.911 53.050 -0.057 0.000 0.866 119 N CB -0.475 37.993 38.487 -0.032 0.000 0.980 119 N HN 0.660 nan 8.380 nan 0.000 0.430 120 A N 0.299 122.999 122.820 -0.199 0.000 1.935 120 A HA 0.265 4.584 4.320 -0.002 0.000 0.214 120 A C 2.195 179.672 177.584 -0.179 0.000 1.178 120 A CA 1.330 53.208 52.037 -0.266 0.000 0.640 120 A CB -0.513 18.034 19.000 -0.754 0.000 0.825 120 A HN 0.263 nan 8.150 nan 0.000 0.447 121 A N -1.030 121.692 122.820 -0.164 0.000 2.016 121 A HA 0.119 4.438 4.320 -0.002 0.000 0.217 121 A C 1.233 178.793 177.584 -0.040 0.000 1.162 121 A CA 1.291 53.283 52.037 -0.075 0.000 0.662 121 A CB -0.314 18.655 19.000 -0.052 0.000 0.812 121 A HN 0.479 nan 8.150 nan 0.000 0.450 122 K N -2.323 118.050 120.400 -0.046 0.000 3.339 122 K HA -0.131 4.188 4.320 -0.002 0.000 0.299 122 K C -0.465 176.121 176.600 -0.023 0.000 1.270 122 K CA 0.777 57.048 56.287 -0.027 0.000 0.875 122 K CB -2.414 30.077 32.500 -0.014 0.000 1.298 122 K HN 0.604 nan 8.250 nan 0.000 0.485 123 V N 0.442 120.338 119.914 -0.030 0.000 2.777 123 V HA 0.316 4.435 4.120 -0.002 0.000 0.306 123 V C -0.992 175.078 176.094 -0.041 0.000 1.112 123 V CA -0.890 61.391 62.300 -0.032 0.000 0.917 123 V CB 2.047 33.851 31.823 -0.031 0.000 1.018 123 V HN 0.192 nan 8.190 nan 0.000 0.426 124 D N 3.792 124.164 120.400 -0.047 0.000 2.329 124 D HA 0.337 4.976 4.640 -0.002 0.000 0.246 124 D C 1.179 177.425 176.300 -0.090 0.000 1.111 124 D CA -0.286 53.678 54.000 -0.060 0.000 0.941 124 D CB 1.749 42.517 40.800 -0.053 0.000 1.169 124 D HN 0.581 nan 8.370 nan 0.000 0.441 125 R N 1.001 121.427 120.500 -0.125 0.000 2.103 125 R HA -0.207 4.133 4.340 -0.002 0.000 0.242 125 R C 2.081 178.280 176.300 -0.169 0.000 1.142 125 R CA 1.730 57.725 56.100 -0.174 0.000 0.960 125 R CB -0.114 30.021 30.300 -0.275 0.000 0.858 125 R HN 0.499 nan 8.270 nan 0.000 0.439 126 K N 0.066 120.374 120.400 -0.152 0.000 2.280 126 K HA -0.115 4.204 4.320 -0.002 0.000 0.202 126 K C 0.496 177.010 176.600 -0.143 0.000 1.047 126 K CA 1.732 57.921 56.287 -0.163 0.000 0.942 126 K CB 0.205 32.614 32.500 -0.151 0.000 0.739 126 K HN 0.107 nan 8.250 nan 0.000 0.457 127 D N 0.479 120.811 120.400 -0.115 0.000 2.369 127 D HA 0.052 4.691 4.640 -0.002 0.000 0.211 127 D C -0.344 175.895 176.300 -0.101 0.000 1.077 127 D CA -0.068 53.875 54.000 -0.096 0.000 0.842 127 D CB 0.360 41.119 40.800 -0.068 0.000 0.947 127 D HN 0.114 nan 8.370 nan 0.000 0.509 128 L N 2.210 123.360 121.223 -0.121 0.000 2.257 128 L HA 0.210 4.549 4.340 -0.002 0.000 0.290 128 L C 0.060 176.826 176.870 -0.173 0.000 1.044 128 L CA -0.539 54.228 54.840 -0.120 0.000 0.810 128 L CB 0.792 42.791 42.059 -0.101 0.000 1.193 128 L HN -0.192 nan 8.230 nan 0.000 0.425 129 E N 5.467 125.571 120.200 -0.159 0.000 2.384 129 E HA 0.267 4.616 4.350 -0.002 0.000 0.266 129 E C -0.863 175.590 176.600 -0.245 0.000 1.012 129 E CA -0.032 56.245 56.400 -0.206 0.000 0.901 129 E CB 0.818 30.440 29.700 -0.130 0.000 0.967 129 E HN 0.539 nan 8.360 nan 0.000 0.435 130 L N 1.396 122.360 121.223 -0.432 0.000 2.313 130 L HA 0.805 5.144 4.340 -0.002 0.000 0.268 130 L C 0.470 177.209 176.870 -0.218 0.000 1.010 130 L CA -0.690 53.909 54.840 -0.402 0.000 0.814 130 L CB 1.856 43.501 42.059 -0.690 0.000 1.304 130 L HN 0.782 nan 8.230 nan 0.000 0.441 131 G N -0.347 108.423 108.800 -0.051 0.000 2.333 131 G HA2 0.102 4.061 3.960 -0.002 0.000 0.330 131 G HA3 0.102 4.061 3.960 -0.002 0.000 0.330 131 G C -0.097 174.829 174.900 0.042 0.000 1.465 131 G CA -0.514 44.622 45.100 0.059 0.000 0.996 131 G HN 0.299 nan 8.290 nan 0.000 0.655 132 V N 0.042 119.975 119.914 0.032 0.000 2.332 132 V HA -0.172 3.947 4.120 -0.002 0.000 0.248 132 V C 2.183 178.305 176.094 0.047 0.000 1.055 132 V CA 2.753 65.068 62.300 0.025 0.000 1.038 132 V CB -0.819 30.986 31.823 -0.030 0.000 0.651 132 V HN 0.680 nan 8.190 nan 0.000 0.450 133 Y N 0.955 121.241 120.300 -0.023 0.000 2.200 133 Y HA -0.138 4.411 4.550 -0.002 0.000 0.290 133 Y C 2.514 178.439 175.900 0.041 0.000 1.137 133 Y CA 1.485 59.586 58.100 0.002 0.000 1.163 133 Y CB -0.048 38.411 38.460 -0.002 0.000 0.988 133 Y HN 0.064 nan 8.280 nan 0.000 0.518 134 K N -0.083 120.373 120.400 0.093 0.000 2.097 134 K HA -0.149 4.170 4.320 -0.002 0.000 0.205 134 K C 2.059 178.685 176.600 0.043 0.000 1.050 134 K CA 1.146 57.456 56.287 0.039 0.000 0.938 134 K CB -0.958 31.549 32.500 0.013 0.000 0.718 134 K HN 0.352 nan 8.250 nan 0.000 0.442 135 L N 1.932 123.170 121.223 0.025 0.000 2.046 135 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 135 L C 2.337 179.218 176.870 0.018 0.000 1.077 135 L CA 1.916 56.783 54.840 0.046 0.000 0.747 135 L CB -0.578 41.513 42.059 0.052 0.000 0.896 135 L HN 0.258 nan 8.230 nan 0.000 0.432 136 E N -1.266 118.891 120.200 -0.071 0.000 2.077 136 E HA -0.313 4.036 4.350 -0.002 0.000 0.193 136 E C 2.163 178.663 176.600 -0.168 0.000 0.989 136 E CA 1.518 57.827 56.400 -0.152 0.000 0.800 136 E CB -0.465 29.099 29.700 -0.227 0.000 0.746 136 E HN 0.514 nan 8.360 nan 0.000 0.452 137 F N 1.327 121.091 119.950 -0.310 0.000 2.134 137 F HA -0.216 4.310 4.527 -0.002 0.000 0.299 137 F C 2.501 178.217 175.800 -0.140 0.000 1.097 137 F CA 1.915 59.761 58.000 -0.256 0.000 1.264 137 F CB -0.425 38.426 39.000 -0.248 0.000 1.001 137 F HN 0.162 nan 8.300 nan 0.000 0.479 138 S N 0.226 115.972 115.700 0.077 0.000 2.402 138 S HA -0.177 4.292 4.470 -0.002 0.000 0.229 138 S C 2.062 176.586 174.600 -0.127 0.000 1.021 138 S CA 1.437 59.664 58.200 0.045 0.000 0.974 138 S CB -1.103 62.209 63.200 0.188 0.000 0.800 138 S HN 0.508 nan 8.310 nan 0.000 0.484 139 I N 1.554 122.023 120.570 -0.169 0.000 2.286 139 I HA -0.075 4.094 4.170 -0.002 0.000 0.245 139 I C 2.890 178.831 176.117 -0.292 0.000 1.104 139 I CA 1.186 62.287 61.300 -0.332 0.000 1.397 139 I CB -0.349 37.488 38.000 -0.271 0.000 1.072 139 I HN 0.265 nan 8.210 nan 0.000 0.417 140 E N 1.028 121.045 120.200 -0.306 0.000 2.153 140 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 140 E C 2.231 178.648 176.600 -0.306 0.000 0.988 140 E CA 1.335 57.549 56.400 -0.310 0.000 0.811 140 E CB -0.074 29.396 29.700 -0.383 0.000 0.746 140 E HN 0.489 nan 8.360 nan 0.000 0.466 141 A N 0.927 123.524 122.820 -0.372 0.000 2.066 141 A HA -0.056 4.263 4.320 -0.002 0.000 0.218 141 A C 2.096 179.583 177.584 -0.161 0.000 1.157 141 A CA 0.954 52.816 52.037 -0.291 0.000 0.670 141 A CB -0.343 18.482 19.000 -0.293 0.000 0.804 141 A HN 0.369 nan 8.150 nan 0.000 0.453 142 I N -5.334 115.132 120.570 -0.173 0.000 4.244 142 I HA 0.276 4.446 4.170 -0.002 0.000 0.318 142 I C 0.804 176.864 176.117 -0.096 0.000 1.282 142 I CA -0.362 60.858 61.300 -0.133 0.000 1.276 142 I CB -0.313 37.562 38.000 -0.208 0.000 1.183 142 I HN 0.156 nan 8.210 nan 0.000 0.431 143 H N 2.831 121.776 119.070 -0.208 0.000 3.046 143 H HA 0.335 4.890 4.556 -0.002 0.000 0.303 143 H C 1.378 176.673 175.328 -0.054 0.000 1.002 143 H CA 1.413 57.370 56.048 -0.151 0.000 1.460 143 H CB 0.379 30.022 29.762 -0.197 0.000 1.493 143 H HN 0.548 nan 8.280 nan 0.000 0.559 144 G N 3.605 112.273 108.800 -0.219 0.000 2.168 144 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.257 144 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.257 144 G C 0.079 175.115 174.900 0.228 0.000 0.997 144 G CA 0.596 45.694 45.100 -0.002 0.000 0.708 144 G HN 0.654 nan 8.290 nan 0.000 0.520 145 K N 0.224 120.757 120.400 0.221 0.000 2.238 145 K HA 0.618 4.937 4.320 -0.002 0.000 0.239 145 K C 0.889 177.578 176.600 0.148 0.000 0.987 145 K CA -0.177 56.262 56.287 0.253 0.000 0.857 145 K CB 1.079 33.629 32.500 0.082 0.000 1.154 145 K HN 0.254 nan 8.250 nan 0.000 0.439 146 T N -0.944 113.644 114.554 0.058 0.000 2.932 146 T HA 0.106 4.455 4.350 -0.002 0.000 0.312 146 T C 0.732 175.342 174.700 -0.150 0.000 1.071 146 T CA -0.641 61.327 62.100 -0.222 0.000 1.128 146 T CB 0.123 68.914 68.868 -0.128 0.000 0.984 146 T HN 0.230 nan 8.240 nan 0.000 0.549 147 I N 3.538 123.983 120.570 -0.209 0.000 2.664 147 I HA 0.045 4.214 4.170 -0.002 0.000 0.284 147 I C 0.798 176.896 176.117 -0.031 0.000 1.154 147 I CA 0.397 61.633 61.300 -0.106 0.000 1.402 147 I CB -0.896 37.027 38.000 -0.129 0.000 1.395 147 I HN 0.770 nan 8.210 nan 0.000 0.545 148 N N 5.659 124.373 118.700 0.025 0.000 2.524 148 N HA 0.214 4.953 4.740 -0.002 0.000 0.261 148 N C 1.030 176.621 175.510 0.136 0.000 0.998 148 N CA -0.175 52.910 53.050 0.060 0.000 0.915 148 N CB 1.801 40.313 38.487 0.043 0.000 1.187 148 N HN 0.710 nan 8.380 nan 0.000 0.507 149 G N 2.335 111.246 108.800 0.185 0.000 2.505 149 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.220 149 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.220 149 G C 0.998 176.062 174.900 0.273 0.000 1.145 149 G CA 1.052 46.369 45.100 0.361 0.000 0.761 149 G HN 0.709 nan 8.290 nan 0.000 0.571 150 Q N -0.310 119.570 119.800 0.134 0.000 2.050 150 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 150 Q C 2.423 178.473 176.000 0.082 0.000 0.980 150 Q CA 1.506 57.346 55.803 0.062 0.000 0.840 150 Q CB -0.101 28.663 28.738 0.044 0.000 0.898 150 Q HN 0.400 nan 8.270 nan 0.000 0.424 151 E N 0.445 120.704 120.200 0.098 0.000 2.106 151 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 151 E C 2.050 178.731 176.600 0.134 0.000 0.984 151 E CA 0.905 57.359 56.400 0.092 0.000 0.806 151 E CB -0.132 29.599 29.700 0.051 0.000 0.750 151 E HN 0.519 nan 8.360 nan 0.000 0.458 152 I N 0.994 121.686 120.570 0.203 0.000 2.315 152 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 152 I C 2.419 178.803 176.117 0.444 0.000 1.117 152 I CA 0.893 62.374 61.300 0.302 0.000 1.404 152 I CB -0.280 37.978 38.000 0.429 0.000 1.071 152 I HN -0.018 nan 8.210 nan 0.000 0.419 153 A N 0.903 123.947 122.820 0.373 0.000 1.933 153 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 153 A C 2.302 179.993 177.584 0.180 0.000 1.175 153 A CA 1.519 53.684 52.037 0.212 0.000 0.628 153 A CB -0.380 18.453 19.000 -0.279 0.000 0.814 153 A HN 0.314 nan 8.150 nan 0.000 0.444 154 K N -1.443 119.035 120.400 0.130 0.000 2.057 154 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 154 K C 1.776 178.440 176.600 0.107 0.000 1.049 154 K CA 1.520 57.865 56.287 0.096 0.000 0.931 154 K CB -0.359 32.196 32.500 0.091 0.000 0.714 154 K HN 0.525 nan 8.250 nan 0.000 0.440 155 F N 1.110 121.042 119.950 -0.029 0.000 2.095 155 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 155 F C 1.717 177.458 175.800 -0.097 0.000 1.104 155 F CA 1.381 59.295 58.000 -0.142 0.000 1.232 155 F CB -0.528 38.267 39.000 -0.342 0.000 0.987 155 F HN -0.101 nan 8.300 nan 0.000 0.475 156 F N 0.360 120.193 119.950 -0.195 0.000 2.126 156 F HA -0.232 4.294 4.527 -0.001 0.000 0.299 156 F C 2.339 178.037 175.800 -0.170 0.000 1.096 156 F CA 1.378 59.229 58.000 -0.249 0.000 1.255 156 F CB -0.635 38.403 39.000 0.063 0.000 0.997 156 F HN -0.032 nan 8.300 nan 0.000 0.479 157 L N -0.220 121.080 121.223 0.129 0.000 2.042 157 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 157 L C 2.274 179.158 176.870 0.024 0.000 1.076 157 L CA 1.365 56.272 54.840 0.113 0.000 0.749 157 L CB -0.619 41.486 42.059 0.077 0.000 0.893 157 L HN 0.186 nan 8.230 nan 0.000 0.432 158 I N -1.426 119.107 120.570 -0.061 0.000 2.193 158 I HA -0.242 3.927 4.170 -0.002 0.000 0.240 158 I C 2.520 178.577 176.117 -0.101 0.000 1.084 158 I CA 0.942 62.191 61.300 -0.084 0.000 1.365 158 I CB -0.289 37.669 38.000 -0.071 0.000 1.064 158 I HN 0.010 nan 8.210 nan 0.000 0.410 159 V N 1.357 121.118 119.914 -0.256 0.000 2.427 159 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 159 V C 2.279 178.348 176.094 -0.042 0.000 1.051 159 V CA 1.736 63.909 62.300 -0.212 0.000 1.048 159 V CB -0.117 31.373 31.823 -0.555 0.000 0.666 159 V HN 0.270 nan 8.190 nan 0.000 0.456 160 I N -0.383 120.181 120.570 -0.010 0.000 2.226 160 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 160 I C 2.600 178.781 176.117 0.107 0.000 1.100 160 I CA 1.830 63.171 61.300 0.068 0.000 1.374 160 I CB -0.309 37.738 38.000 0.078 0.000 1.057 160 I HN 0.401 nan 8.210 nan 0.000 0.413 161 Q N -0.037 119.833 119.800 0.116 0.000 2.123 161 Q HA -0.108 4.231 4.340 -0.002 0.000 0.199 161 Q C 2.249 178.327 176.000 0.130 0.000 0.966 161 Q CA 1.246 57.122 55.803 0.123 0.000 0.845 161 Q CB -0.068 28.706 28.738 0.061 0.000 0.907 161 Q HN 0.525 nan 8.270 nan 0.000 0.439 162 M N -0.377 119.294 119.600 0.118 0.000 2.419 162 M HA -0.078 4.402 4.480 -0.002 0.000 0.264 162 M C 1.569 178.033 176.300 0.275 0.000 1.082 162 M CA 0.802 56.216 55.300 0.190 0.000 1.119 162 M CB 0.392 33.079 32.600 0.146 0.000 1.398 162 M HN 0.046 nan 8.290 nan 0.000 0.453 163 V N -2.106 117.925 119.914 0.195 0.000 2.939 163 V HA 0.025 4.144 4.120 -0.002 0.000 0.228 163 V C 2.032 178.160 176.094 0.057 0.000 1.162 163 V CA 0.876 63.281 62.300 0.174 0.000 1.222 163 V CB -0.089 31.866 31.823 0.219 0.000 1.053 163 V HN 0.214 nan 8.190 nan 0.000 0.504 164 S N 0.335 116.064 115.700 0.048 0.000 2.348 164 S HA -0.181 4.288 4.470 -0.002 0.000 0.221 164 S C 1.899 176.468 174.600 -0.052 0.000 1.033 164 S CA 1.627 59.814 58.200 -0.022 0.000 1.010 164 S CB -0.301 62.892 63.200 -0.010 0.000 0.891 164 S HN 0.560 nan 8.310 nan 0.000 0.442 165 E N 1.532 121.761 120.200 0.048 0.000 2.150 165 E HA -0.025 4.324 4.350 -0.002 0.000 0.193 165 E C 2.278 178.992 176.600 0.189 0.000 0.985 165 E CA 0.991 57.477 56.400 0.143 0.000 0.814 165 E CB -0.452 29.381 29.700 0.222 0.000 0.752 165 E HN 0.503 nan 8.360 nan 0.000 0.466 166 A N 1.513 124.419 122.820 0.143 0.000 1.930 166 A HA -0.002 4.317 4.320 -0.002 0.000 0.217 166 A C 2.415 180.012 177.584 0.022 0.000 1.175 166 A CA 1.685 53.807 52.037 0.142 0.000 0.627 166 A CB -0.411 18.705 19.000 0.193 0.000 0.815 166 A HN 0.258 nan 8.150 nan 0.000 0.443 167 A N -0.018 122.760 122.820 -0.070 0.000 1.898 167 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 167 A C 2.241 179.731 177.584 -0.157 0.000 1.181 167 A CA 1.461 53.410 52.037 -0.147 0.000 0.620 167 A CB -0.411 18.481 19.000 -0.181 0.000 0.819 167 A HN 0.542 nan 8.150 nan 0.000 0.442 168 R N -2.029 118.320 120.500 -0.251 0.000 2.092 168 R HA 0.026 4.365 4.340 -0.002 0.000 0.231 168 R C -0.607 175.374 176.300 -0.532 0.000 1.119 168 R CA 0.736 56.528 56.100 -0.512 0.000 0.970 168 R CB -0.109 29.561 30.300 -1.050 0.000 0.864 168 R HN 0.472 nan 8.270 nan 0.000 0.440 169 F N 0.191 120.170 119.950 0.049 0.000 2.460 169 F HA 0.321 4.847 4.527 -0.002 0.000 0.341 169 F C 0.829 176.702 175.800 0.123 0.000 1.130 169 F CA -0.940 57.139 58.000 0.132 0.000 0.962 169 F CB 1.771 40.882 39.000 0.185 0.000 1.171 169 F HN -0.340 nan 8.300 nan 0.000 0.436 170 K N 1.625 122.191 120.400 0.277 0.000 2.152 170 K HA -0.237 4.082 4.320 -0.002 0.000 0.206 170 K C 1.583 178.309 176.600 0.210 0.000 1.048 170 K CA 1.476 57.877 56.287 0.189 0.000 0.933 170 K CB -0.138 32.452 32.500 0.150 0.000 0.721 170 K HN 0.680 nan 8.250 nan 0.000 0.447 171 Y N 1.659 122.074 120.300 0.192 0.000 2.128 171 Y HA -0.211 4.338 4.550 -0.000 0.000 0.284 171 Y C 1.798 177.764 175.900 0.111 0.000 1.154 171 Y CA 1.431 59.607 58.100 0.126 0.000 1.149 171 Y CB -0.101 38.426 38.460 0.111 0.000 0.976 171 Y HN -0.056 nan 8.280 nan 0.000 0.505 172 I N 0.042 120.734 120.570 0.203 0.000 2.315 172 I HA -0.252 3.918 4.170 -0.002 0.000 0.248 172 I C 2.498 178.674 176.117 0.099 0.000 1.117 172 I CA 1.696 63.075 61.300 0.132 0.000 1.404 172 I CB -0.520 37.633 38.000 0.255 0.000 1.071 172 I HN 0.331 nan 8.210 nan 0.000 0.419 173 E N 0.921 121.207 120.200 0.143 0.000 2.085 173 E HA -0.228 4.122 4.350 -0.002 0.000 0.194 173 E C 2.007 178.682 176.600 0.124 0.000 0.994 173 E CA 1.931 58.443 56.400 0.187 0.000 0.801 173 E CB 0.068 29.830 29.700 0.102 0.000 0.743 173 E HN 0.391 nan 8.360 nan 0.000 0.453 174 T N 1.193 115.740 114.554 -0.013 0.000 2.821 174 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 174 T C 1.517 176.093 174.700 -0.206 0.000 1.046 174 T CA 0.982 63.027 62.100 -0.091 0.000 1.139 174 T CB -0.088 68.700 68.868 -0.134 0.000 0.871 174 T HN 0.167 nan 8.240 nan 0.000 0.454 175 E N 0.836 120.844 120.200 -0.321 0.000 2.077 175 E HA -0.065 4.284 4.350 -0.002 0.000 0.193 175 E C 2.478 178.759 176.600 -0.532 0.000 0.989 175 E CA 0.719 56.840 56.400 -0.465 0.000 0.800 175 E CB -0.525 28.928 29.700 -0.411 0.000 0.746 175 E HN 0.319 nan 8.360 nan 0.000 0.452 176 V N 0.979 120.758 119.914 -0.225 0.000 2.358 176 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 176 V C 2.573 178.522 176.094 -0.241 0.000 1.047 176 V CA 1.179 63.374 62.300 -0.175 0.000 1.035 176 V CB -0.469 31.282 31.823 -0.119 0.000 0.658 176 V HN 0.054 nan 8.190 nan 0.000 0.452 177 V N 0.316 120.162 119.914 -0.113 0.000 2.343 177 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 177 V C 2.214 178.280 176.094 -0.047 0.000 1.051 177 V CA 2.251 64.536 62.300 -0.025 0.000 1.036 177 V CB -0.636 31.243 31.823 0.092 0.000 0.654 177 V HN 0.562 nan 8.190 nan 0.000 0.451 178 D N -0.388 119.938 120.400 -0.123 0.000 2.194 178 D HA -0.041 4.598 4.640 -0.002 0.000 0.204 178 D C 2.302 178.507 176.300 -0.159 0.000 0.964 178 D CA 1.049 54.977 54.000 -0.120 0.000 0.846 178 D CB -0.023 40.681 40.800 -0.161 0.000 0.962 178 D HN 0.460 nan 8.370 nan 0.000 0.490 179 R N -1.064 119.240 120.500 -0.326 0.000 2.453 179 R HA 0.284 4.623 4.340 -0.002 0.000 0.233 179 R C 1.620 177.836 176.300 -0.139 0.000 0.895 179 R CA 0.402 56.299 56.100 -0.339 0.000 1.028 179 R CB 0.784 30.648 30.300 -0.727 0.000 1.255 179 R HN -0.012 nan 8.270 nan 0.000 0.571 180 G N 0.227 108.955 108.800 -0.119 0.000 3.324 180 G HA2 0.155 4.114 3.960 -0.002 0.000 0.251 180 G HA3 0.155 4.114 3.960 -0.002 0.000 0.251 180 G C 1.030 175.896 174.900 -0.056 0.000 1.072 180 G CA -0.203 44.969 45.100 0.120 0.000 0.787 180 G HN -0.015 nan 8.290 nan 0.000 0.537 181 L N -1.341 119.781 121.223 -0.168 0.000 2.253 181 L HA 0.255 4.594 4.340 -0.002 0.000 0.205 181 L C 1.268 177.793 176.870 -0.575 0.000 1.078 181 L CA 0.724 55.325 54.840 -0.399 0.000 0.805 181 L CB 0.167 41.924 42.059 -0.504 0.000 0.963 181 L HN 0.223 nan 8.230 nan 0.000 0.459 182 Y N -0.572 119.745 120.300 0.027 0.000 2.682 182 Y HA 0.500 5.049 4.550 -0.002 0.000 0.251 182 Y C 0.789 176.693 175.900 0.007 0.000 1.172 182 Y CA -0.395 57.719 58.100 0.022 0.000 1.186 182 Y CB 0.982 39.452 38.460 0.018 0.000 1.216 182 Y HN 0.011 nan 8.280 nan 0.000 0.540 183 G N -0.880 107.980 108.800 0.101 0.000 2.634 183 G HA2 0.567 4.526 3.960 -0.002 0.000 0.309 183 G HA3 0.567 4.526 3.960 -0.002 0.000 0.309 183 G C -1.378 173.589 174.900 0.112 0.000 1.299 183 G CA -0.766 44.384 45.100 0.084 0.000 0.798 183 G HN -0.123 nan 8.290 nan 0.000 0.490 184 S N -0.961 114.813 115.700 0.123 0.000 2.568 184 S HA 0.885 5.354 4.470 -0.002 0.000 0.293 184 S C -1.254 173.488 174.600 0.238 0.000 1.089 184 S CA -0.489 57.801 58.200 0.150 0.000 0.945 184 S CB 1.615 64.847 63.200 0.054 0.000 1.077 184 S HN 1.273 nan 8.310 nan 0.000 0.485 185 F N -0.702 119.224 119.950 -0.040 0.000 2.693 185 F HA 0.707 5.232 4.527 -0.002 0.000 0.309 185 F C -1.587 174.177 175.800 -0.060 0.000 1.129 185 F CA -1.215 56.755 58.000 -0.050 0.000 0.948 185 F CB 0.951 39.919 39.000 -0.053 0.000 1.315 185 F HN 0.319 nan 8.300 nan 0.000 0.447 186 K N 2.973 123.301 120.400 -0.119 0.000 2.206 186 K HA 0.462 4.781 4.320 -0.002 0.000 0.264 186 K C -2.676 173.851 176.600 -0.122 0.000 0.967 186 K CA -1.883 54.262 56.287 -0.236 0.000 0.844 186 K CB 1.473 33.888 32.500 -0.142 0.000 1.099 186 K HN 0.442 nan 8.250 nan 0.000 0.441 187 P HA -0.078 nan 4.420 nan 0.000 0.263 187 P C -1.034 176.219 177.300 -0.078 0.000 1.195 187 P CA -0.142 62.939 63.100 -0.031 0.000 0.762 187 P CB 0.357 31.993 31.700 -0.107 0.000 0.799 188 N N 2.159 120.858 118.700 -0.002 0.000 2.327 188 N HA 0.039 4.778 4.740 -0.002 0.000 0.257 188 N C 0.767 176.183 175.510 -0.156 0.000 1.281 188 N CA -0.293 52.670 53.050 -0.145 0.000 0.942 188 N CB -0.472 38.026 38.487 0.018 0.000 1.199 188 N HN 0.203 nan 8.380 nan 0.000 0.532 189 F N -1.427 118.540 119.950 0.028 0.000 2.161 189 F HA -0.108 4.418 4.527 -0.001 0.000 0.300 189 F C 2.431 178.227 175.800 -0.007 0.000 1.089 189 F CA 1.497 59.499 58.000 0.004 0.000 1.282 189 F CB -0.287 38.711 39.000 -0.002 0.000 1.010 189 F HN 0.566 nan 8.300 nan 0.000 0.485 190 K N 0.673 121.168 120.400 0.157 0.000 2.062 190 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 190 K C 2.017 178.620 176.600 0.005 0.000 1.051 190 K CA 1.109 57.402 56.287 0.010 0.000 0.941 190 K CB -0.250 32.124 32.500 -0.210 0.000 0.719 190 K HN 0.071 nan 8.250 nan 0.000 0.440 191 V N 1.579 121.566 119.914 0.122 0.000 2.255 191 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 191 V C 2.291 178.376 176.094 -0.016 0.000 1.051 191 V CA 1.518 63.885 62.300 0.111 0.000 1.018 191 V CB -0.446 31.470 31.823 0.156 0.000 0.641 191 V HN 0.277 nan 8.190 nan 0.000 0.445 192 L N 0.325 121.533 121.223 -0.024 0.000 2.083 192 L HA -0.153 4.187 4.340 -0.002 0.000 0.209 192 L C 2.211 179.063 176.870 -0.032 0.000 1.083 192 L CA 2.128 56.931 54.840 -0.063 0.000 0.752 192 L CB -1.455 40.563 42.059 -0.068 0.000 0.899 192 L HN 0.466 nan 8.230 nan 0.000 0.433 193 N N -0.516 118.185 118.700 0.003 0.000 2.120 193 N HA -0.166 4.573 4.740 -0.002 0.000 0.188 193 N C 1.851 177.346 175.510 -0.026 0.000 1.024 193 N CA 1.211 54.273 53.050 0.020 0.000 0.852 193 N CB -0.127 38.395 38.487 0.059 0.000 1.003 193 N HN 0.273 nan 8.380 nan 0.000 0.424 194 L N 0.367 121.497 121.223 -0.154 0.000 2.046 194 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 194 L C 2.170 178.872 176.870 -0.281 0.000 1.077 194 L CA 1.242 55.824 54.840 -0.431 0.000 0.747 194 L CB -0.489 40.961 42.059 -1.016 0.000 0.896 194 L HN 0.315 nan 8.230 nan 0.000 0.432 195 E N 0.129 120.250 120.200 -0.131 0.000 2.118 195 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 195 E C 1.652 178.406 176.600 0.256 0.000 0.992 195 E CA 1.166 57.654 56.400 0.146 0.000 0.804 195 E CB -0.128 29.630 29.700 0.097 0.000 0.741 195 E HN 0.496 nan 8.360 nan 0.000 0.458 196 N N 0.583 119.378 118.700 0.158 0.000 2.494 196 N HA -0.042 4.697 4.740 -0.002 0.000 0.182 196 N C 0.200 175.827 175.510 0.196 0.000 1.076 196 N CA 0.651 53.808 53.050 0.179 0.000 0.908 196 N CB 0.153 38.705 38.487 0.109 0.000 0.967 196 N HN 0.155 nan 8.380 nan 0.000 0.449 197 N N -1.163 117.673 118.700 0.227 0.000 2.299 197 N HA 0.066 4.805 4.740 -0.002 0.000 0.246 197 N C 0.610 176.335 175.510 0.358 0.000 1.254 197 N CA -0.466 52.720 53.050 0.227 0.000 0.879 197 N CB 0.302 38.871 38.487 0.137 0.000 1.214 197 N HN 0.154 nan 8.380 nan 0.000 0.510 198 W N 1.546 123.035 121.300 0.315 0.000 2.318 198 W HA -0.053 4.606 4.660 -0.001 0.000 0.313 198 W C 2.061 178.649 176.519 0.115 0.000 1.221 198 W CA 2.043 59.585 57.345 0.329 0.000 1.266 198 W CB -0.692 28.938 29.460 0.284 0.000 1.150 198 W HN 0.100 nan 8.180 nan 0.000 0.496 199 G N -0.074 108.750 108.800 0.040 0.000 2.446 199 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.217 199 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.217 199 G C 1.237 176.023 174.900 -0.191 0.000 1.168 199 G CA 1.410 46.363 45.100 -0.245 0.000 0.771 199 G HN 0.236 nan 8.290 nan 0.000 0.551 200 D N 0.512 120.882 120.400 -0.050 0.000 2.144 200 D HA -0.048 4.591 4.640 -0.002 0.000 0.200 200 D C 2.549 178.816 176.300 -0.055 0.000 0.978 200 D CA 0.420 54.395 54.000 -0.042 0.000 0.833 200 D CB -0.161 40.639 40.800 0.001 0.000 0.961 200 D HN 0.371 nan 8.370 nan 0.000 0.470 201 I N 0.671 121.227 120.570 -0.023 0.000 2.226 201 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 201 I C 2.277 178.335 176.117 -0.098 0.000 1.100 201 I CA 0.749 62.038 61.300 -0.018 0.000 1.374 201 I CB -0.074 37.997 38.000 0.118 0.000 1.057 201 I HN -0.107 nan 8.210 nan 0.000 0.413 202 S N 0.355 115.926 115.700 -0.215 0.000 2.368 202 S HA -0.175 4.295 4.470 -0.002 0.000 0.224 202 S C 1.594 176.139 174.600 -0.090 0.000 1.029 202 S CA 1.282 59.319 58.200 -0.273 0.000 0.988 202 S CB -0.277 62.582 63.200 -0.568 0.000 0.838 202 S HN 0.429 nan 8.310 nan 0.000 0.462 203 D N 1.752 122.095 120.400 -0.096 0.000 2.144 203 D HA 0.015 4.654 4.640 -0.002 0.000 0.200 203 D C 2.119 178.416 176.300 -0.005 0.000 0.978 203 D CA 1.115 55.101 54.000 -0.023 0.000 0.833 203 D CB -0.399 40.354 40.800 -0.077 0.000 0.961 203 D HN 0.384 nan 8.370 nan 0.000 0.470 204 A N 0.842 123.636 122.820 -0.044 0.000 1.902 204 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 204 A C 2.363 179.917 177.584 -0.049 0.000 1.181 204 A CA 0.849 52.859 52.037 -0.046 0.000 0.623 204 A CB -0.650 18.312 19.000 -0.062 0.000 0.818 204 A HN 0.185 nan 8.150 nan 0.000 0.443 205 I N -1.461 119.061 120.570 -0.081 0.000 2.315 205 I HA -0.243 3.926 4.170 -0.002 0.000 0.248 205 I C 2.379 178.425 176.117 -0.118 0.000 1.117 205 I CA 1.514 62.744 61.300 -0.118 0.000 1.404 205 I CB -0.530 37.365 38.000 -0.175 0.000 1.071 205 I HN 0.423 nan 8.210 nan 0.000 0.419 206 H N 0.492 119.516 119.070 -0.078 0.000 2.353 206 H HA -0.184 4.370 4.556 -0.002 0.000 0.300 206 H C 2.268 177.566 175.328 -0.050 0.000 1.090 206 H CA 1.570 57.579 56.048 -0.064 0.000 1.327 206 H CB 0.058 29.773 29.762 -0.078 0.000 1.383 206 H HN 0.151 nan 8.280 nan 0.000 0.508 207 K N 0.646 121.090 120.400 0.074 0.000 2.211 207 K HA -0.124 4.195 4.320 -0.002 0.000 0.203 207 K C 2.141 178.745 176.600 0.006 0.000 1.050 207 K CA 1.330 57.633 56.287 0.026 0.000 0.945 207 K CB 0.052 32.554 32.500 0.003 0.000 0.732 207 K HN 0.342 nan 8.250 nan 0.000 0.451 208 S N -0.378 115.317 115.700 -0.008 0.000 2.489 208 S HA -0.017 4.452 4.470 -0.002 0.000 0.228 208 S C 0.942 175.534 174.600 -0.013 0.000 0.995 208 S CA 0.079 58.268 58.200 -0.018 0.000 0.934 208 S CB -0.012 63.169 63.200 -0.032 0.000 0.771 208 S HN 0.191 nan 8.310 nan 0.000 0.522 209 S N 2.523 118.220 115.700 -0.006 0.000 2.585 209 S HA 0.386 4.855 4.470 -0.002 0.000 0.273 209 S C -1.529 173.075 174.600 0.006 0.000 1.339 209 S CA -1.103 57.096 58.200 -0.001 0.000 1.028 209 S CB 0.815 64.021 63.200 0.010 0.000 0.906 209 S HN 0.311 nan 8.310 nan 0.000 0.528 210 P HA 0.145 nan 4.420 nan 0.000 0.245 210 P C 0.924 178.221 177.300 -0.005 0.000 1.203 210 P CA 0.127 63.227 63.100 -0.000 0.000 0.792 210 P CB 0.188 31.890 31.700 0.003 0.000 0.997 211 Q N -0.510 119.287 119.800 -0.005 0.000 2.226 211 Q HA -0.061 4.278 4.340 -0.002 0.000 0.204 211 Q C 0.812 176.807 176.000 -0.009 0.000 0.975 211 Q CA 0.584 56.384 55.803 -0.006 0.000 0.866 211 Q CB -1.355 27.380 28.738 -0.006 0.000 0.915 211 Q HN 0.211 nan 8.270 nan 0.000 0.440 212 c N 1.162 119.754 118.600 -0.013 0.000 4.028 212 c HA -0.169 4.401 4.570 -0.002 0.000 0.300 212 c C 1.577 175.658 174.090 -0.015 0.000 1.399 212 c CA 0.841 57.159 56.329 -0.019 0.000 2.051 212 c CB -2.802 39.696 42.510 -0.020 0.000 1.318 212 c HN 0.740 nan 8.230 nan 0.000 0.696 213 T N -4.435 110.110 114.554 -0.015 0.000 3.429 213 T HA 0.183 4.532 4.350 -0.002 0.000 0.212 213 T C 0.433 175.122 174.700 -0.018 0.000 0.980 213 T CA 0.735 62.828 62.100 -0.012 0.000 1.201 213 T CB -0.121 68.742 68.868 -0.008 0.000 1.289 213 T HN 0.288 nan 8.240 nan 0.000 0.346 214 T N 2.797 117.340 114.554 -0.018 0.000 2.901 214 T HA 0.531 4.880 4.350 -0.002 0.000 0.301 214 T C -0.287 174.395 174.700 -0.030 0.000 1.012 214 T CA 0.043 62.129 62.100 -0.023 0.000 1.135 214 T CB 0.009 68.866 68.868 -0.019 0.000 0.936 214 T HN 0.310 nan 8.240 nan 0.000 0.539 215 I N 3.929 124.475 120.570 -0.040 0.000 2.390 215 I HA 0.374 4.543 4.170 -0.002 0.000 0.283 215 I C -0.155 175.933 176.117 -0.048 0.000 1.016 215 I CA -0.610 60.660 61.300 -0.049 0.000 1.151 215 I CB 1.202 39.160 38.000 -0.070 0.000 1.293 215 I HN 0.526 nan 8.210 nan 0.000 0.458 216 N N 7.284 125.961 118.700 -0.038 0.000 2.397 216 N HA 0.521 5.260 4.740 -0.002 0.000 0.291 216 N C -2.765 172.727 175.510 -0.030 0.000 1.065 216 N CA -1.251 51.779 53.050 -0.035 0.000 0.884 216 N CB 2.241 40.711 38.487 -0.027 0.000 1.551 216 N HN 0.115 nan 8.380 nan 0.000 0.487 217 P HA 0.226 nan 4.420 nan 0.000 0.270 217 P C -0.922 176.349 177.300 -0.049 0.000 1.223 217 P CA -0.418 62.661 63.100 -0.035 0.000 0.785 217 P CB 0.510 32.192 31.700 -0.030 0.000 0.923 218 A N 1.987 124.774 122.820 -0.055 0.000 2.386 218 A HA 0.310 4.629 4.320 -0.002 0.000 0.248 218 A C -0.118 177.410 177.584 -0.093 0.000 1.082 218 A CA -0.392 51.597 52.037 -0.080 0.000 0.789 218 A CB -0.342 18.610 19.000 -0.081 0.000 1.025 218 A HN 0.530 nan 8.150 nan 0.000 0.490 219 L N 1.877 123.019 121.223 -0.135 0.000 2.319 219 L HA 0.209 4.548 4.340 -0.002 0.000 0.280 219 L C 0.029 176.801 176.870 -0.163 0.000 1.099 219 L CA -0.312 54.441 54.840 -0.145 0.000 0.828 219 L CB 0.889 42.833 42.059 -0.191 0.000 1.150 219 L HN 0.622 nan 8.230 nan 0.000 0.442 220 Q N 5.877 125.616 119.800 -0.102 0.000 2.503 220 Q HA 0.438 4.778 4.340 -0.002 0.000 0.227 220 Q C -0.446 175.523 176.000 -0.052 0.000 1.109 220 Q CA 0.001 55.760 55.803 -0.074 0.000 0.922 220 Q CB 1.161 29.877 28.738 -0.036 0.000 1.249 220 Q HN 0.581 nan 8.270 nan 0.000 0.530 221 L N 1.172 122.351 121.223 -0.074 0.000 2.578 221 L HA 0.639 4.978 4.340 -0.002 0.000 0.259 221 L C 0.263 177.237 176.870 0.174 0.000 1.082 221 L CA -1.189 53.671 54.840 0.033 0.000 0.843 221 L CB 0.867 42.903 42.059 -0.038 0.000 1.535 221 L HN 0.334 nan 8.230 nan 0.000 0.510 222 I N -0.415 120.306 120.570 0.252 0.000 2.582 222 I HA 0.246 4.415 4.170 -0.002 0.000 0.292 222 I C -0.037 176.173 176.117 0.155 0.000 1.066 222 I CA -0.400 61.011 61.300 0.186 0.000 1.053 222 I CB 2.254 40.316 38.000 0.104 0.000 1.241 222 I HN 0.649 nan 8.210 nan 0.000 0.421 223 S N 4.593 120.314 115.700 0.035 0.000 2.655 223 S HA 0.402 4.871 4.470 -0.002 0.000 0.265 223 S C -2.052 172.511 174.600 -0.062 0.000 1.240 223 S CA -1.029 57.077 58.200 -0.157 0.000 0.986 223 S CB 1.105 64.192 63.200 -0.188 0.000 0.985 223 S HN 0.387 nan 8.310 nan 0.000 0.562 224 P HA 0.024 nan 4.420 nan 0.000 0.219 224 P C 0.701 178.125 177.300 0.207 0.000 1.146 224 P CA 1.013 64.161 63.100 0.079 0.000 0.808 224 P CB -0.041 31.693 31.700 0.057 0.000 0.779 225 S N -1.641 114.108 115.700 0.081 0.000 2.597 225 S HA 0.099 4.568 4.470 -0.002 0.000 0.224 225 S C 0.619 175.109 174.600 -0.183 0.000 0.955 225 S CA -0.246 57.986 58.200 0.052 0.000 0.933 225 S CB -1.167 62.030 63.200 -0.005 0.000 0.788 225 S HN 0.297 nan 8.310 nan 0.000 0.488 226 N N 1.197 119.740 118.700 -0.261 0.000 2.829 226 N HA -0.139 4.600 4.740 -0.002 0.000 0.250 226 N C -1.585 173.759 175.510 -0.276 0.000 1.090 226 N CA 0.300 53.017 53.050 -0.554 0.000 0.781 226 N CB -0.540 37.100 38.487 -1.412 0.000 1.124 226 N HN 0.304 nan 8.380 nan 0.000 0.559 227 D N 0.448 120.764 120.400 -0.140 0.000 2.229 227 D HA 0.348 4.987 4.640 -0.002 0.000 0.249 227 D C -2.342 173.957 176.300 -0.002 0.000 1.027 227 D CA -1.164 52.792 54.000 -0.074 0.000 0.923 227 D CB 1.049 41.817 40.800 -0.054 0.000 1.174 227 D HN 0.067 nan 8.370 nan 0.000 0.443 228 P HA -0.002 nan 4.420 nan 0.000 0.265 228 P C -0.679 176.724 177.300 0.172 0.000 1.193 228 P CA -0.040 63.102 63.100 0.071 0.000 0.765 228 P CB 0.299 32.021 31.700 0.037 0.000 0.823 229 W N 5.696 126.973 121.300 -0.039 0.000 2.517 229 W HA 0.380 5.041 4.660 0.000 0.000 0.301 229 W C -1.796 174.707 176.519 -0.027 0.000 1.002 229 W CA -0.807 56.517 57.345 -0.035 0.000 1.415 229 W CB 0.675 30.106 29.460 -0.048 0.000 1.275 229 W HN -0.025 nan 8.180 nan 0.000 0.413 230 V N 6.798 126.687 119.914 -0.043 0.000 2.408 230 V HA 0.269 4.388 4.120 -0.002 0.000 0.267 230 V C -0.001 175.906 176.094 -0.311 0.000 1.047 230 V CA -0.653 61.544 62.300 -0.172 0.000 0.937 230 V CB 0.880 32.665 31.823 -0.064 0.000 0.999 230 V HN 0.189 nan 8.190 nan 0.000 0.472 231 V N 5.950 125.605 119.914 -0.432 0.000 2.347 231 V HA 0.358 4.477 4.120 -0.002 0.000 0.280 231 V C 0.440 176.401 176.094 -0.221 0.000 1.021 231 V CA -0.443 61.607 62.300 -0.417 0.000 0.847 231 V CB 1.487 32.934 31.823 -0.625 0.000 0.990 231 V HN 1.096 nan 8.190 nan 0.000 0.444 232 N N 2.698 121.314 118.700 -0.140 0.000 2.194 232 N HA 0.223 4.962 4.740 -0.002 0.000 0.231 232 N C -0.329 175.143 175.510 -0.064 0.000 1.247 232 N CA -0.437 52.560 53.050 -0.089 0.000 0.884 232 N CB 0.573 39.023 38.487 -0.062 0.000 1.146 232 N HN 0.546 nan 8.380 nan 0.000 0.516 233 K N -0.303 120.057 120.400 -0.067 0.000 2.513 233 K HA 0.334 4.653 4.320 -0.002 0.000 0.251 233 K C 0.221 176.800 176.600 -0.035 0.000 0.939 233 K CA -0.703 55.562 56.287 -0.037 0.000 0.793 233 K CB 2.983 35.476 32.500 -0.012 0.000 1.241 233 K HN -0.236 nan 8.250 nan 0.000 0.431 234 V N 1.046 120.944 119.914 -0.027 0.000 2.324 234 V HA -0.296 3.823 4.120 -0.002 0.000 0.250 234 V C 2.069 178.168 176.094 0.009 0.000 1.060 234 V CA 2.541 64.829 62.300 -0.020 0.000 1.042 234 V CB -0.567 31.243 31.823 -0.021 0.000 0.650 234 V HN 0.966 nan 8.190 nan 0.000 0.450 235 S N -0.254 115.457 115.700 0.019 0.000 2.440 235 S HA -0.289 4.180 4.470 -0.002 0.000 0.238 235 S C 1.792 176.438 174.600 0.076 0.000 1.010 235 S CA 1.589 59.814 58.200 0.043 0.000 0.972 235 S CB -0.459 62.764 63.200 0.037 0.000 0.774 235 S HN 0.739 nan 8.310 nan 0.000 0.501 236 Q N -0.333 119.513 119.800 0.076 0.000 2.245 236 Q HA 0.263 4.603 4.340 -0.002 0.000 0.201 236 Q C 1.818 177.956 176.000 0.230 0.000 0.955 236 Q CA 1.040 56.934 55.803 0.152 0.000 0.870 236 Q CB -0.086 28.711 28.738 0.099 0.000 0.945 236 Q HN 0.641 nan 8.270 nan 0.000 0.461 237 I N -1.348 119.293 120.570 0.117 0.000 4.139 237 I HA 0.047 4.216 4.170 -0.002 0.000 0.320 237 I C 1.852 178.066 176.117 0.161 0.000 1.290 237 I CA 0.376 61.769 61.300 0.155 0.000 1.253 237 I CB 0.323 38.317 38.000 -0.010 0.000 1.122 237 I HN -0.092 nan 8.210 nan 0.000 0.421 238 S N 1.764 117.526 115.700 0.104 0.000 2.387 238 S HA -0.062 4.407 4.470 -0.002 0.000 0.230 238 S C -0.398 174.273 174.600 0.117 0.000 1.035 238 S CA 2.007 60.260 58.200 0.087 0.000 1.014 238 S CB -1.033 62.197 63.200 0.050 0.000 0.836 238 S HN 0.322 nan 8.310 nan 0.000 0.466 239 P HA 0.016 nan 4.420 nan 0.000 0.222 239 P C 0.434 177.845 177.300 0.185 0.000 1.147 239 P CA 0.959 64.142 63.100 0.139 0.000 0.790 239 P CB -0.068 31.712 31.700 0.133 0.000 0.780 240 D N -2.105 118.442 120.400 0.246 0.000 2.350 240 D HA 0.060 4.699 4.640 -0.002 0.000 0.213 240 D C 0.560 177.082 176.300 0.370 0.000 1.031 240 D CA 0.609 54.810 54.000 0.335 0.000 0.861 240 D CB 0.011 41.037 40.800 0.376 0.000 0.926 240 D HN 0.135 nan 8.370 nan 0.000 0.520 241 M N 0.049 119.801 119.600 0.254 0.000 2.233 241 M HA 0.319 4.798 4.480 -0.002 0.000 0.355 241 M C 1.481 177.833 176.300 0.087 0.000 1.191 241 M CA -0.326 55.076 55.300 0.170 0.000 1.101 241 M CB 1.333 33.996 32.600 0.105 0.000 1.592 241 M HN -0.130 nan 8.290 nan 0.000 0.461 242 G N 2.959 111.769 108.800 0.018 0.000 2.645 242 G HA2 0.365 4.324 3.960 -0.002 0.000 0.207 242 G HA3 0.365 4.324 3.960 -0.002 0.000 0.207 242 G C 0.200 175.090 174.900 -0.015 0.000 1.145 242 G CA 0.136 45.233 45.100 -0.005 0.000 0.831 242 G HN 0.582 nan 8.290 nan 0.000 0.563 243 I N 0.265 120.828 120.570 -0.012 0.000 2.743 243 I HA 0.406 4.575 4.170 -0.002 0.000 0.292 243 I C -1.489 174.740 176.117 0.187 0.000 1.343 243 I CA -0.935 60.398 61.300 0.055 0.000 1.038 243 I CB 2.029 40.060 38.000 0.052 0.000 1.311 243 I HN -0.100 nan 8.210 nan 0.000 0.426 244 L N 5.578 126.863 121.223 0.102 0.000 2.375 244 L HA 0.480 4.819 4.340 -0.002 0.000 0.268 244 L C 0.067 176.889 176.870 -0.080 0.000 1.058 244 L CA -0.804 54.019 54.840 -0.029 0.000 0.803 244 L CB 1.239 43.191 42.059 -0.179 0.000 1.212 244 L HN 0.560 nan 8.230 nan 0.000 0.451 245 K N 1.333 121.313 120.400 -0.699 0.000 2.202 245 K HA 0.244 4.563 4.320 -0.002 0.000 0.264 245 K C -0.186 176.152 176.600 -0.435 0.000 1.010 245 K CA -0.591 55.154 56.287 -0.904 0.000 0.940 245 K CB 0.689 32.128 32.500 -1.768 0.000 0.983 245 K HN 0.359 nan 8.250 nan 0.000 0.475 246 F N 1.580 121.456 119.950 -0.122 0.000 2.640 246 F HA 0.259 4.785 4.527 -0.002 0.000 0.329 246 F C -0.075 175.564 175.800 -0.268 0.000 1.224 246 F CA -0.523 57.410 58.000 -0.111 0.000 1.373 246 F CB 0.260 39.198 39.000 -0.103 0.000 1.129 246 F HN 0.431 nan 8.300 nan 0.000 0.610 247 K N 0.275 120.615 120.400 -0.101 0.000 9.632 247 K HA 0.021 4.340 4.320 -0.002 0.000 1.098 247 K C -0.260 175.956 176.600 -0.640 0.000 1.044 247 K CA 0.089 56.168 56.287 -0.347 0.000 0.776 247 K CB -0.039 32.207 32.500 -0.424 0.000 1.326 247 K HN 1.159 nan 8.250 nan 0.000 0.535 248 S N 0.000 115.504 115.700 -0.327 0.000 2.498 248 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 248 S CA 0.000 58.085 58.200 -0.192 0.000 1.107 248 S CB 0.000 63.121 63.200 -0.131 0.000 0.593 248 S HN 0.000 nan 8.310 nan 0.000 0.517