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 1qxz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVXXKTEEE LQALKEIGYI CAKVRNTMQA ATKPGITTKE LDNIAKEXLF DATA SEQUENCE EEYGAISAPI HDENFPGQTC ISVNEEVAHG IPSXKRVIRE GDLVNIDVSA DATA SEQUENCE LKNGYYADTG ISFVVGESDP MKQKVCDVAT MAFENAIAKV KPGTKLSNIG DATA SEQUENCE KAVHNTARQN DLKVIKNLTG HGVGLSLHEA PHVLNYFDPK DKTLLTEGMV DATA SEQUENCE LAIEPFISSN ASFVTEGKNE WAFETSDKSF VAQIEHTVIV TKDGPILTTK DATA SEQUENCE I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.645 32.600 0.074 0.000 1.302 2 I N 2.870 123.465 120.570 0.043 0.000 2.304 2 I HA 0.452 4.672 4.170 0.083 0.000 0.291 2 I C 0.476 176.620 176.117 0.046 0.000 1.018 2 I CA -0.703 60.620 61.300 0.037 0.000 1.260 2 I CB 1.019 39.036 38.000 0.029 0.000 1.390 2 I HN 0.599 nan 8.210 nan 0.000 0.475 7 T N -1.674 112.878 114.554 -0.002 0.000 2.907 7 T HA 0.443 4.843 4.350 0.083 0.000 0.292 7 T C 0.988 175.667 174.700 -0.034 0.000 1.043 7 T CA -0.552 61.541 62.100 -0.013 0.000 1.003 7 T CB 2.724 71.587 68.868 -0.007 0.000 1.084 7 T HN -0.199 nan 8.240 nan 0.000 0.483 8 E N 1.089 121.270 120.200 -0.033 0.000 2.114 8 E HA -0.198 4.201 4.350 0.083 0.000 0.199 8 E C 1.638 178.196 176.600 -0.071 0.000 1.008 8 E CA 1.799 58.173 56.400 -0.044 0.000 0.810 8 E CB -0.063 29.616 29.700 -0.034 0.000 0.739 8 E HN 0.807 nan 8.360 nan 0.000 0.456 9 E N 0.339 120.496 120.200 -0.072 0.000 2.107 9 E HA -0.110 4.289 4.350 0.083 0.000 0.191 9 E C 2.013 178.492 176.600 -0.203 0.000 0.982 9 E CA 0.838 57.178 56.400 -0.100 0.000 0.809 9 E CB -0.071 29.593 29.700 -0.061 0.000 0.756 9 E HN 0.335 nan 8.360 nan 0.000 0.459 10 E N 0.108 120.182 120.200 -0.210 0.000 2.051 10 E HA -0.195 4.205 4.350 0.083 0.000 0.192 10 E C 1.971 178.376 176.600 -0.325 0.000 0.991 10 E CA 0.884 57.058 56.400 -0.378 0.000 0.799 10 E CB -0.128 29.488 29.700 -0.139 0.000 0.748 10 E HN 0.114 nan 8.360 nan 0.000 0.449 11 L N 1.380 122.504 121.223 -0.166 0.000 2.042 11 L HA -0.252 4.138 4.340 0.083 0.000 0.210 11 L C 2.075 178.871 176.870 -0.123 0.000 1.076 11 L CA 1.838 56.611 54.840 -0.112 0.000 0.749 11 L CB -0.334 41.684 42.059 -0.067 0.000 0.893 11 L HN 0.077 nan 8.230 nan 0.000 0.432 12 Q N -0.596 119.125 119.800 -0.132 0.000 2.084 12 Q HA -0.168 4.222 4.340 0.083 0.000 0.202 12 Q C 2.288 178.207 176.000 -0.136 0.000 0.978 12 Q CA 1.684 57.420 55.803 -0.111 0.000 0.844 12 Q CB -0.429 28.253 28.738 -0.094 0.000 0.898 12 Q HN 0.707 nan 8.270 nan 0.000 0.426 13 A N 0.772 123.447 122.820 -0.241 0.000 1.933 13 A HA -0.160 4.209 4.320 0.083 0.000 0.218 13 A C 2.050 179.540 177.584 -0.156 0.000 1.175 13 A CA 1.146 53.025 52.037 -0.264 0.000 0.628 13 A CB -0.613 18.003 19.000 -0.639 0.000 0.814 13 A HN 0.288 nan 8.150 nan 0.000 0.444 14 L N -0.944 120.177 121.223 -0.170 0.000 2.093 14 L HA -0.153 4.236 4.340 0.083 0.000 0.208 14 L C 2.533 179.400 176.870 -0.006 0.000 1.085 14 L CA 1.485 56.306 54.840 -0.033 0.000 0.755 14 L CB -0.344 41.704 42.059 -0.019 0.000 0.904 14 L HN 0.328 nan 8.230 nan 0.000 0.435 15 K N -0.238 120.146 120.400 -0.027 0.000 2.097 15 K HA -0.217 4.153 4.320 0.083 0.000 0.205 15 K C 2.007 178.622 176.600 0.025 0.000 1.050 15 K CA 1.277 57.564 56.287 0.000 0.000 0.938 15 K CB -0.018 32.470 32.500 -0.020 0.000 0.718 15 K HN 0.124 nan 8.250 nan 0.000 0.442 16 E N 1.607 121.808 120.200 0.001 0.000 2.031 16 E HA -0.199 4.200 4.350 0.083 0.000 0.193 16 E C 1.763 178.394 176.600 0.051 0.000 0.994 16 E CA 1.133 57.546 56.400 0.021 0.000 0.800 16 E CB -0.173 29.525 29.700 -0.003 0.000 0.752 16 E HN 0.171 nan 8.360 nan 0.000 0.447 17 I N 0.300 120.886 120.570 0.026 0.000 2.439 17 I HA 0.082 4.302 4.170 0.083 0.000 0.251 17 I C 1.973 178.097 176.117 0.012 0.000 1.139 17 I CA 1.534 62.838 61.300 0.008 0.000 1.438 17 I CB -0.624 37.369 38.000 -0.011 0.000 1.085 17 I HN 0.218 nan 8.210 nan 0.000 0.427 18 G N -0.389 108.432 108.800 0.035 0.000 2.421 18 G HA2 -0.368 3.642 3.960 0.083 0.000 0.216 18 G HA3 -0.368 3.642 3.960 0.083 0.000 0.216 18 G C 1.757 176.667 174.900 0.018 0.000 1.171 18 G CA 1.125 46.247 45.100 0.036 0.000 0.775 18 G HN 0.521 nan 8.290 nan 0.000 0.543 19 Y N 1.222 121.484 120.300 -0.062 0.000 2.128 19 Y HA -0.129 4.471 4.550 0.083 0.000 0.284 19 Y C 2.602 178.410 175.900 -0.153 0.000 1.154 19 Y CA 1.635 59.676 58.100 -0.099 0.000 1.149 19 Y CB -0.167 38.221 38.460 -0.120 0.000 0.976 19 Y HN 0.182 nan 8.280 nan 0.000 0.505 20 I N -0.788 119.642 120.570 -0.234 0.000 2.163 20 I HA -0.399 3.820 4.170 0.083 0.000 0.243 20 I C 2.482 178.464 176.117 -0.225 0.000 1.085 20 I CA 1.401 62.486 61.300 -0.359 0.000 1.347 20 I CB -0.680 37.250 38.000 -0.117 0.000 1.044 20 I HN 0.377 nan 8.210 nan 0.000 0.408 21 C N 0.604 119.851 119.300 -0.088 0.000 2.440 21 C HA -0.089 4.421 4.460 0.083 0.000 0.278 21 C C 3.187 178.115 174.990 -0.105 0.000 1.295 21 C CA 0.810 59.822 59.018 -0.009 0.000 1.738 21 C CB -1.207 26.547 27.740 0.022 0.000 1.987 21 C HN 0.599 nan 8.230 nan 0.000 0.492 22 A N 0.744 123.458 122.820 -0.177 0.000 1.902 22 A HA -0.215 4.154 4.320 0.083 0.000 0.217 22 A C 2.072 179.495 177.584 -0.269 0.000 1.181 22 A CA 2.275 54.200 52.037 -0.188 0.000 0.623 22 A CB -0.507 18.397 19.000 -0.160 0.000 0.818 22 A HN 0.527 nan 8.150 nan 0.000 0.443 23 K N -0.045 120.070 120.400 -0.476 0.000 2.057 23 K HA -0.080 4.290 4.320 0.083 0.000 0.207 23 K C 1.678 178.147 176.600 -0.219 0.000 1.049 23 K CA 1.960 57.990 56.287 -0.429 0.000 0.931 23 K CB -0.746 31.340 32.500 -0.691 0.000 0.714 23 K HN 0.184 nan 8.250 nan 0.000 0.440 24 V N 1.114 120.915 119.914 -0.189 0.000 2.295 24 V HA -0.199 3.970 4.120 0.083 0.000 0.246 24 V C 2.634 178.647 176.094 -0.135 0.000 1.049 24 V CA 2.137 64.346 62.300 -0.153 0.000 1.024 24 V CB -0.571 31.136 31.823 -0.193 0.000 0.648 24 V HN 0.413 nan 8.190 nan 0.000 0.447 25 R N 0.343 120.773 120.500 -0.117 0.000 2.080 25 R HA -0.212 4.178 4.340 0.083 0.000 0.236 25 R C 2.241 178.473 176.300 -0.113 0.000 1.137 25 R CA 2.181 58.224 56.100 -0.096 0.000 0.943 25 R CB -0.365 29.881 30.300 -0.091 0.000 0.846 25 R HN 0.520 nan 8.270 nan 0.000 0.431 26 N N -0.185 118.439 118.700 -0.127 0.000 2.104 26 N HA -0.124 4.666 4.740 0.083 0.000 0.190 26 N C 1.702 177.136 175.510 -0.126 0.000 1.024 26 N CA 2.079 55.051 53.050 -0.130 0.000 0.853 26 N CB -0.709 37.709 38.487 -0.115 0.000 1.008 26 N HN 0.269 nan 8.380 nan 0.000 0.424 27 T N 1.449 115.939 114.554 -0.108 0.000 2.777 27 T HA -0.015 4.385 4.350 0.083 0.000 0.266 27 T C 2.082 176.727 174.700 -0.093 0.000 1.040 27 T CA 0.992 63.039 62.100 -0.088 0.000 1.141 27 T CB -0.112 68.714 68.868 -0.069 0.000 0.868 27 T HN 0.198 nan 8.240 nan 0.000 0.444 28 M N 0.900 120.443 119.600 -0.095 0.000 2.086 28 M HA -0.151 4.379 4.480 0.083 0.000 0.261 28 M C 2.638 178.888 176.300 -0.083 0.000 1.067 28 M CA 1.584 56.842 55.300 -0.070 0.000 1.116 28 M CB -0.464 32.105 32.600 -0.051 0.000 1.348 28 M HN 0.257 nan 8.290 nan 0.000 0.407 29 Q N 0.550 120.251 119.800 -0.164 0.000 2.061 29 Q HA -0.199 4.191 4.340 0.083 0.000 0.204 29 Q C 2.020 177.805 176.000 -0.358 0.000 0.984 29 Q CA 2.012 57.571 55.803 -0.408 0.000 0.846 29 Q CB -0.145 28.265 28.738 -0.546 0.000 0.902 29 Q HN 0.535 nan 8.270 nan 0.000 0.421 30 A N 0.391 123.075 122.820 -0.226 0.000 1.972 30 A HA -0.064 4.306 4.320 0.083 0.000 0.219 30 A C 2.094 179.614 177.584 -0.107 0.000 1.169 30 A CA 1.577 53.518 52.037 -0.161 0.000 0.635 30 A CB -0.662 18.269 19.000 -0.114 0.000 0.810 30 A HN 0.542 nan 8.150 nan 0.000 0.446 31 A N -1.194 121.576 122.820 -0.083 0.000 2.251 31 A HA 0.285 4.655 4.320 0.083 0.000 0.209 31 A C 0.958 178.534 177.584 -0.013 0.000 1.187 31 A CA 0.619 52.630 52.037 -0.042 0.000 0.823 31 A CB -0.425 18.554 19.000 -0.036 0.000 0.846 31 A HN 0.263 nan 8.150 nan 0.000 0.486 32 T N 2.296 116.846 114.554 -0.006 0.000 2.737 32 T HA 0.448 4.848 4.350 0.083 0.000 0.296 32 T C -0.220 174.529 174.700 0.082 0.000 0.922 32 T CA -0.086 62.066 62.100 0.087 0.000 1.079 32 T CB 0.098 69.129 68.868 0.271 0.000 0.892 32 T HN 0.650 nan 8.240 nan 0.000 0.514 33 K N 2.447 122.886 120.400 0.064 0.000 2.556 33 K HA 0.617 4.986 4.320 0.083 0.000 0.274 33 K C -3.510 173.113 176.600 0.038 0.000 0.966 33 K CA -2.578 53.736 56.287 0.045 0.000 0.865 33 K CB 1.047 33.559 32.500 0.020 0.000 1.444 33 K HN 0.045 nan 8.250 nan 0.000 0.433 34 P HA 0.006 nan 4.420 nan 0.000 0.262 34 P C 0.548 177.858 177.300 0.016 0.000 1.182 34 P CA 1.547 64.659 63.100 0.020 0.000 0.761 34 P CB 0.527 32.236 31.700 0.014 0.000 0.795 35 G N 2.732 111.540 108.800 0.014 0.000 2.213 35 G HA2 -0.235 3.775 3.960 0.083 0.000 0.226 35 G HA3 -0.235 3.775 3.960 0.083 0.000 0.226 35 G C 0.122 175.028 174.900 0.011 0.000 0.992 35 G CA -0.294 44.812 45.100 0.010 0.000 0.632 35 G HN 0.584 nan 8.290 nan 0.000 0.511 36 I N 2.779 123.358 120.570 0.015 0.000 2.472 36 I HA 0.553 4.773 4.170 0.083 0.000 0.290 36 I C 1.265 177.391 176.117 0.015 0.000 1.016 36 I CA 0.145 61.453 61.300 0.014 0.000 1.348 36 I CB 1.268 39.278 38.000 0.016 0.000 1.417 36 I HN 0.330 nan 8.210 nan 0.000 0.521 37 T N 1.306 115.867 114.554 0.011 0.000 2.899 37 T HA 0.152 4.552 4.350 0.083 0.000 0.284 37 T C 1.251 175.960 174.700 0.015 0.000 1.004 37 T CA -0.003 62.104 62.100 0.012 0.000 1.043 37 T CB 1.370 70.242 68.868 0.008 0.000 1.013 37 T HN 0.773 nan 8.240 nan 0.000 0.518 38 T N -1.067 113.498 114.554 0.018 0.000 2.915 38 T HA -0.090 4.310 4.350 0.083 0.000 0.269 38 T C 1.769 176.479 174.700 0.016 0.000 1.071 38 T CA 0.938 63.051 62.100 0.023 0.000 1.132 38 T CB -0.374 68.511 68.868 0.028 0.000 0.878 38 T HN 0.619 nan 8.240 nan 0.000 0.479 39 K N 1.647 122.052 120.400 0.010 0.000 2.057 39 K HA -0.049 4.321 4.320 0.083 0.000 0.207 39 K C 2.238 178.837 176.600 -0.002 0.000 1.049 39 K CA 1.517 57.805 56.287 0.003 0.000 0.931 39 K CB -0.413 32.087 32.500 -0.001 0.000 0.714 39 K HN 0.571 nan 8.250 nan 0.000 0.440 40 E N 0.060 120.259 120.200 -0.001 0.000 2.077 40 E HA -0.157 4.243 4.350 0.083 0.000 0.193 40 E C 1.981 178.574 176.600 -0.012 0.000 0.989 40 E CA 1.351 57.747 56.400 -0.006 0.000 0.800 40 E CB -0.147 29.551 29.700 -0.003 0.000 0.746 40 E HN 0.252 nan 8.360 nan 0.000 0.452 41 L N 0.724 121.944 121.223 -0.004 0.000 2.046 41 L HA -0.210 4.179 4.340 0.083 0.000 0.208 41 L C 2.267 179.119 176.870 -0.030 0.000 1.077 41 L CA 1.287 56.121 54.840 -0.009 0.000 0.747 41 L CB -0.306 41.763 42.059 0.017 0.000 0.896 41 L HN 0.114 nan 8.230 nan 0.000 0.432 42 D N 0.073 120.461 120.400 -0.019 0.000 2.178 42 D HA -0.179 4.510 4.640 0.083 0.000 0.201 42 D C 1.852 178.120 176.300 -0.054 0.000 0.980 42 D CA 1.198 55.181 54.000 -0.029 0.000 0.842 42 D CB 0.002 40.804 40.800 0.003 0.000 0.948 42 D HN 0.290 nan 8.370 nan 0.000 0.472 43 N N -0.672 118.004 118.700 -0.040 0.000 2.289 43 N HA -0.090 4.700 4.740 0.083 0.000 0.184 43 N C 1.722 177.190 175.510 -0.070 0.000 1.016 43 N CA 0.411 53.435 53.050 -0.043 0.000 0.872 43 N CB 0.090 38.560 38.487 -0.028 0.000 0.973 43 N HN 0.261 nan 8.380 nan 0.000 0.433 44 I N 1.152 121.673 120.570 -0.083 0.000 2.179 44 I HA -0.268 3.952 4.170 0.083 0.000 0.242 44 I C 2.510 178.516 176.117 -0.185 0.000 1.088 44 I CA 0.878 62.115 61.300 -0.105 0.000 1.357 44 I CB -0.338 37.607 38.000 -0.092 0.000 1.051 44 I HN 0.158 nan 8.210 nan 0.000 0.409 45 A N 0.658 123.316 122.820 -0.270 0.000 1.902 45 A HA -0.273 4.097 4.320 0.083 0.000 0.217 45 A C 2.377 179.638 177.584 -0.538 0.000 1.181 45 A CA 1.976 53.660 52.037 -0.588 0.000 0.623 45 A CB -0.577 18.042 19.000 -0.634 0.000 0.818 45 A HN 0.365 nan 8.150 nan 0.000 0.443 46 K N -0.121 120.153 120.400 -0.210 0.000 2.020 46 K HA -0.173 4.197 4.320 0.083 0.000 0.212 46 K C 0.583 177.171 176.600 -0.021 0.000 1.050 46 K CA 1.414 57.679 56.287 -0.037 0.000 0.929 46 K CB -0.157 32.340 32.500 -0.005 0.000 0.714 46 K HN 0.439 nan 8.250 nan 0.000 0.443 50 F N 1.685 121.694 119.950 0.097 0.000 2.134 50 F HA -0.236 4.339 4.527 0.080 0.000 0.299 50 F C 2.486 178.324 175.800 0.063 0.000 1.097 50 F CA 1.884 59.940 58.000 0.093 0.000 1.264 50 F CB 0.163 39.188 39.000 0.041 0.000 1.001 50 F HN 0.202 nan 8.300 nan 0.000 0.479 51 E N 0.767 121.095 120.200 0.213 0.000 2.077 51 E HA -0.285 4.115 4.350 0.083 0.000 0.193 51 E C 2.073 178.695 176.600 0.037 0.000 0.989 51 E CA 1.391 57.850 56.400 0.099 0.000 0.800 51 E CB -0.166 29.566 29.700 0.053 0.000 0.746 51 E HN 0.459 nan 8.360 nan 0.000 0.452 52 E N -0.797 119.380 120.200 -0.039 0.000 2.110 52 E HA -0.203 4.197 4.350 0.083 0.000 0.193 52 E C 1.087 177.560 176.600 -0.212 0.000 0.988 52 E CA 1.140 57.421 56.400 -0.199 0.000 0.804 52 E CB -0.026 29.433 29.700 -0.400 0.000 0.745 52 E HN 0.384 nan 8.360 nan 0.000 0.458 53 Y N -0.771 119.582 120.300 0.088 0.000 2.457 53 Y HA 0.295 4.896 4.550 0.085 0.000 0.263 53 Y C 1.238 177.178 175.900 0.066 0.000 1.164 53 Y CA 0.416 58.571 58.100 0.091 0.000 1.274 53 Y CB 0.981 39.520 38.460 0.132 0.000 1.097 53 Y HN 0.189 nan 8.280 nan 0.000 0.523 54 G N 0.445 109.341 108.800 0.160 0.000 2.221 54 G HA2 -0.125 3.884 3.960 0.083 0.000 0.265 54 G HA3 -0.125 3.884 3.960 0.083 0.000 0.265 54 G C 0.210 175.142 174.900 0.053 0.000 1.041 54 G CA 0.186 45.340 45.100 0.089 0.000 0.807 54 G HN 0.639 nan 8.290 nan 0.000 0.502 55 A N -0.615 122.242 122.820 0.062 0.000 2.288 55 A HA 0.974 5.343 4.320 0.083 0.000 0.328 55 A C 0.220 177.679 177.584 -0.208 0.000 1.123 55 A CA -0.382 51.595 52.037 -0.101 0.000 0.861 55 A CB 1.171 20.093 19.000 -0.130 0.000 1.272 55 A HN 1.725 nan 8.150 nan 0.000 0.490 56 I N -1.735 118.601 120.570 -0.389 0.000 2.730 56 I HA 0.642 4.861 4.170 0.083 0.000 0.298 56 I C -0.015 175.743 176.117 -0.599 0.000 1.089 56 I CA -0.616 60.460 61.300 -0.374 0.000 1.041 56 I CB 2.132 40.027 38.000 -0.175 0.000 1.235 56 I HN 0.516 nan 8.210 nan 0.000 0.423 57 S N 3.670 119.100 115.700 -0.451 0.000 2.544 57 S HA 0.272 4.792 4.470 0.083 0.000 0.290 57 S C 1.208 175.721 174.600 -0.144 0.000 1.276 57 S CA 0.312 58.335 58.200 -0.296 0.000 1.075 57 S CB 0.886 64.131 63.200 0.075 0.000 0.849 57 S HN 0.898 nan 8.310 nan 0.000 0.494 58 A N 7.438 130.175 122.820 -0.139 0.000 1.897 58 A HA 0.147 4.517 4.320 0.083 0.000 0.215 58 A C -0.481 177.145 177.584 0.070 0.000 1.181 58 A CA 0.922 52.967 52.037 0.014 0.000 0.620 58 A CB -1.629 17.422 19.000 0.085 0.000 0.821 58 A HN 0.715 nan 8.150 nan 0.000 0.443 59 P HA -0.143 nan 4.420 nan 0.000 0.215 59 P C 1.345 178.680 177.300 0.059 0.000 1.153 59 P CA 1.001 64.059 63.100 -0.069 0.000 0.853 59 P CB -0.102 31.432 31.700 -0.278 0.000 0.788 60 I N -1.900 118.724 120.570 0.089 0.000 2.252 60 I HA -0.245 3.974 4.170 0.083 0.000 0.245 60 I C 2.697 178.877 176.117 0.104 0.000 1.102 60 I CA 1.321 62.678 61.300 0.095 0.000 1.385 60 I CB -0.680 37.371 38.000 0.086 0.000 1.064 60 I HN 0.095 nan 8.210 nan 0.000 0.414 61 H N 0.966 120.054 119.070 0.030 0.000 2.307 61 H HA -0.137 4.469 4.556 0.083 0.000 0.303 61 H C 1.383 176.760 175.328 0.081 0.000 1.073 61 H CA 2.016 58.088 56.048 0.040 0.000 1.338 61 H CB 0.124 29.891 29.762 0.009 0.000 1.389 61 H HN 0.247 nan 8.280 nan 0.000 0.503 62 D N -0.325 120.257 120.400 0.303 0.000 2.289 62 D HA -0.031 4.659 4.640 0.083 0.000 0.207 62 D C 1.275 177.678 176.300 0.171 0.000 0.966 62 D CA 0.700 54.855 54.000 0.259 0.000 0.868 62 D CB 0.355 41.316 40.800 0.268 0.000 0.943 62 D HN 0.379 nan 8.370 nan 0.000 0.514 63 E N -0.444 119.857 120.200 0.169 0.000 2.676 63 E HA 0.064 4.464 4.350 0.083 0.000 0.225 63 E C -0.128 176.631 176.600 0.265 0.000 0.944 63 E CA -0.110 56.433 56.400 0.238 0.000 1.156 63 E CB 0.351 30.217 29.700 0.276 0.000 1.117 63 E HN -0.028 nan 8.360 nan 0.000 0.523 64 N N 0.988 119.781 118.700 0.156 0.000 2.727 64 N HA -0.240 4.549 4.740 0.083 0.000 0.249 64 N C -0.779 174.795 175.510 0.106 0.000 1.048 64 N CA 0.151 53.276 53.050 0.126 0.000 0.714 64 N CB -1.855 36.712 38.487 0.133 0.000 0.959 64 N HN 0.164 nan 8.380 nan 0.000 0.544 65 F N 1.099 120.920 119.950 -0.215 0.000 2.529 65 F HA 0.300 4.880 4.527 0.087 0.000 0.365 65 F C -1.326 174.257 175.800 -0.363 0.000 1.102 65 F CA -1.771 55.855 58.000 -0.623 0.000 1.271 65 F CB 0.737 39.278 39.000 -0.765 0.000 1.120 65 F HN 0.101 nan 8.300 nan 0.000 0.579 66 P HA 0.279 nan 4.420 nan 0.000 0.226 66 P C -0.617 176.418 177.300 -0.442 0.000 1.783 66 P CA 0.173 62.951 63.100 -0.536 0.000 0.980 66 P CB -0.120 31.287 31.700 -0.489 0.000 1.967 67 G N 1.101 109.831 108.800 -0.116 0.000 2.384 67 G HA2 0.025 4.035 3.960 0.083 0.000 0.300 67 G HA3 0.025 4.035 3.960 0.083 0.000 0.300 67 G C 0.191 175.214 174.900 0.205 0.000 1.582 67 G CA -0.450 44.700 45.100 0.083 0.000 0.875 67 G HN -0.043 nan 8.290 nan 0.000 0.628 68 Q N -0.749 119.140 119.800 0.148 0.000 2.119 68 Q HA 0.003 4.393 4.340 0.083 0.000 0.201 68 Q C 1.605 177.724 176.000 0.199 0.000 0.972 68 Q CA 1.975 57.900 55.803 0.203 0.000 0.847 68 Q CB -0.088 28.753 28.738 0.171 0.000 0.903 68 Q HN 0.926 nan 8.270 nan 0.000 0.433 69 T N -3.390 111.233 114.554 0.114 0.000 2.864 69 T HA 0.511 4.911 4.350 0.083 0.000 0.289 69 T C -0.505 174.172 174.700 -0.037 0.000 1.082 69 T CA -0.985 61.128 62.100 0.023 0.000 1.009 69 T CB 1.779 70.658 68.868 0.017 0.000 1.234 69 T HN 0.065 nan 8.240 nan 0.000 0.526 70 C N 1.547 120.753 119.300 -0.156 0.000 2.273 70 C HA 0.719 5.229 4.460 0.083 0.000 0.328 70 C C -0.053 174.937 174.990 -0.000 0.000 1.275 70 C CA -0.770 58.156 59.018 -0.153 0.000 1.704 70 C CB -1.344 26.197 27.740 -0.332 0.000 2.326 70 C HN 0.732 nan 8.230 nan 0.000 0.517 71 I N 3.122 123.728 120.570 0.061 0.000 2.439 71 I HA 0.334 4.554 4.170 0.083 0.000 0.285 71 I C -0.241 175.914 176.117 0.064 0.000 1.021 71 I CA 0.271 61.604 61.300 0.055 0.000 1.091 71 I CB 1.436 39.467 38.000 0.051 0.000 1.242 71 I HN 0.571 nan 8.210 nan 0.000 0.439 72 S N 5.321 121.051 115.700 0.050 0.000 2.519 72 S HA 0.665 5.185 4.470 0.083 0.000 0.309 72 S C -0.445 174.165 174.600 0.017 0.000 1.100 72 S CA -0.673 57.564 58.200 0.061 0.000 1.059 72 S CB 2.192 65.453 63.200 0.102 0.000 1.008 72 S HN 0.277 nan 8.310 nan 0.000 0.478 73 V N 4.124 124.051 119.914 0.021 0.000 2.487 73 V HA 0.482 4.652 4.120 0.083 0.000 0.298 73 V C 0.489 176.597 176.094 0.024 0.000 1.028 73 V CA -0.719 61.577 62.300 -0.007 0.000 0.860 73 V CB 1.321 33.137 31.823 -0.012 0.000 0.991 73 V HN 0.970 nan 8.190 nan 0.000 0.427 74 N N 3.266 121.980 118.700 0.024 0.000 2.635 74 N HA -0.290 4.499 4.740 0.083 0.000 0.174 74 N C 1.719 177.297 175.510 0.114 0.000 0.435 74 N CA 2.170 55.270 53.050 0.083 0.000 1.657 74 N CB -0.749 37.782 38.487 0.073 0.000 1.371 74 N HN 0.961 nan 8.380 nan 0.000 0.396 75 E N 3.054 123.305 120.200 0.085 0.000 2.204 75 E HA -0.100 4.300 4.350 0.083 0.000 0.194 75 E C -0.236 176.402 176.600 0.063 0.000 0.989 75 E CA 1.130 57.567 56.400 0.062 0.000 0.824 75 E CB -0.348 29.378 29.700 0.044 0.000 0.756 75 E HN 0.703 nan 8.360 nan 0.000 0.477 76 E N 0.643 120.886 120.200 0.073 0.000 2.259 76 E HA 0.220 4.620 4.350 0.083 0.000 0.281 76 E C 0.477 177.139 176.600 0.103 0.000 1.027 76 E CA -0.332 56.121 56.400 0.089 0.000 0.838 76 E CB 2.277 32.030 29.700 0.087 0.000 1.066 76 E HN -0.088 nan 8.360 nan 0.000 0.401 77 V N 1.574 121.564 119.914 0.126 0.000 2.922 77 V HA 0.258 4.428 4.120 0.083 0.000 0.242 77 V C 0.344 176.573 176.094 0.225 0.000 1.094 77 V CA 0.981 63.376 62.300 0.159 0.000 1.106 77 V CB 0.389 32.271 31.823 0.098 0.000 0.799 77 V HN 0.741 nan 8.190 nan 0.000 0.474 78 A N -2.145 120.791 122.820 0.193 0.000 2.612 78 A HA 0.653 5.023 4.320 0.083 0.000 0.293 78 A C 0.130 177.799 177.584 0.143 0.000 1.075 78 A CA -0.091 52.081 52.037 0.225 0.000 0.680 78 A CB 0.563 19.705 19.000 0.236 0.000 1.279 78 A HN 0.474 nan 8.150 nan 0.000 0.411 79 H N -1.063 117.967 119.070 -0.065 0.000 2.992 79 H HA -0.188 4.417 4.556 0.081 0.000 0.266 79 H C 0.974 176.364 175.328 0.102 0.000 1.200 79 H CA 0.305 56.279 56.048 -0.123 0.000 1.135 79 H CB -1.146 28.408 29.762 -0.347 0.000 1.282 79 H HN 1.275 nan 8.280 nan 0.000 0.351 80 G N 1.020 109.938 108.800 0.198 0.000 2.380 80 G HA2 0.371 4.380 3.960 0.083 0.000 0.242 80 G HA3 0.371 4.380 3.960 0.083 0.000 0.242 80 G C 0.365 175.429 174.900 0.273 0.000 1.298 80 G CA -0.339 44.878 45.100 0.195 0.000 0.878 80 G HN 0.304 nan 8.290 nan 0.000 0.542 81 I N 3.771 124.447 120.570 0.178 0.000 2.312 81 I HA 0.169 4.388 4.170 0.083 0.000 0.291 81 I C -1.882 174.260 176.117 0.042 0.000 1.031 81 I CA -1.839 59.493 61.300 0.053 0.000 1.293 81 I CB 1.694 39.623 38.000 -0.119 0.000 1.403 81 I HN 0.251 nan 8.210 nan 0.000 0.484 82 P HA 0.063 nan 4.420 nan 0.000 0.265 82 P C -0.478 176.823 177.300 0.002 0.000 1.193 82 P CA 0.140 63.260 63.100 0.033 0.000 0.765 82 P CB 0.702 32.426 31.700 0.040 0.000 0.823 86 R N 2.407 122.914 120.500 0.011 0.000 2.504 86 R HA 0.082 4.472 4.340 0.083 0.000 0.291 86 R C -0.368 175.940 176.300 0.013 0.000 0.974 86 R CA 0.248 56.356 56.100 0.014 0.000 1.077 86 R CB 0.462 30.773 30.300 0.018 0.000 0.926 86 R HN -0.104 nan 8.270 nan 0.000 0.407 87 V N 7.239 127.161 119.914 0.012 0.000 2.439 87 V HA 0.227 4.396 4.120 0.083 0.000 0.282 87 V C 0.246 176.347 176.094 0.012 0.000 1.039 87 V CA -0.867 61.440 62.300 0.012 0.000 0.913 87 V CB 1.240 33.069 31.823 0.010 0.000 0.983 87 V HN 0.635 nan 8.190 nan 0.000 0.460 88 I N 7.367 127.946 120.570 0.015 0.000 2.648 88 I HA 0.313 4.533 4.170 0.083 0.000 0.284 88 I C 0.719 176.843 176.117 0.012 0.000 1.153 88 I CA 0.559 61.868 61.300 0.014 0.000 1.426 88 I CB 0.326 38.344 38.000 0.029 0.000 1.381 88 I HN 0.647 nan 8.210 nan 0.000 0.571 89 R N 2.866 123.370 120.500 0.006 0.000 2.854 89 R HA 0.293 4.682 4.340 0.083 0.000 0.271 89 R C -0.501 175.800 176.300 0.001 0.000 0.996 89 R CA -1.107 54.996 56.100 0.005 0.000 0.961 89 R CB 1.720 32.022 30.300 0.003 0.000 1.182 89 R HN 0.467 nan 8.270 nan 0.000 0.479 90 E N 0.051 120.252 120.200 0.002 0.000 2.529 90 E HA 0.014 4.414 4.350 0.083 0.000 0.259 90 E C 0.752 177.343 176.600 -0.015 0.000 0.966 90 E CA 1.935 58.335 56.400 -0.001 0.000 0.937 90 E CB 0.136 29.835 29.700 -0.000 0.000 0.923 90 E HN 0.743 nan 8.360 nan 0.000 0.468 91 G N 3.705 112.490 108.800 -0.026 0.000 2.175 91 G HA2 -0.251 3.759 3.960 0.083 0.000 0.244 91 G HA3 -0.251 3.759 3.960 0.083 0.000 0.244 91 G C -0.208 174.638 174.900 -0.089 0.000 0.982 91 G CA 0.003 45.069 45.100 -0.057 0.000 0.641 91 G HN 0.633 nan 8.290 nan 0.000 0.527 92 D N 0.101 120.460 120.400 -0.069 0.000 2.443 92 D HA 0.386 5.075 4.640 0.083 0.000 0.239 92 D C 0.431 176.635 176.300 -0.159 0.000 1.136 92 D CA -0.042 53.901 54.000 -0.094 0.000 0.879 92 D CB 1.251 42.009 40.800 -0.070 0.000 1.195 92 D HN 0.253 nan 8.370 nan 0.000 0.443 93 L N 3.675 124.791 121.223 -0.178 0.000 2.255 93 L HA 0.306 4.696 4.340 0.083 0.000 0.289 93 L C -1.114 175.601 176.870 -0.259 0.000 1.046 93 L CA -0.447 54.258 54.840 -0.225 0.000 0.816 93 L CB 1.032 42.985 42.059 -0.175 0.000 1.197 93 L HN 0.068 nan 8.230 nan 0.000 0.427 94 V N 5.614 125.223 119.914 -0.508 0.000 2.495 94 V HA 0.465 4.635 4.120 0.083 0.000 0.298 94 V C -0.093 175.677 176.094 -0.539 0.000 1.031 94 V CA -0.804 61.164 62.300 -0.553 0.000 0.871 94 V CB 1.639 32.985 31.823 -0.795 0.000 0.988 94 V HN 0.807 nan 8.190 nan 0.000 0.432 95 N N 4.761 123.335 118.700 -0.209 0.000 2.408 95 N HA 0.528 5.318 4.740 0.083 0.000 0.280 95 N C -1.351 174.162 175.510 0.005 0.000 1.002 95 N CA -0.428 52.580 53.050 -0.070 0.000 0.907 95 N CB 1.507 40.015 38.487 0.036 0.000 1.161 95 N HN 0.621 nan 8.380 nan 0.000 0.488 96 I N 2.243 122.857 120.570 0.073 0.000 2.382 96 I HA 0.193 4.412 4.170 0.083 0.000 0.286 96 I C -0.526 175.616 176.117 0.043 0.000 1.002 96 I CA -0.708 60.642 61.300 0.084 0.000 1.135 96 I CB 1.653 39.745 38.000 0.154 0.000 1.288 96 I HN 0.340 nan 8.210 nan 0.000 0.448 97 D N 6.719 127.132 120.400 0.022 0.000 2.425 97 D HA 0.399 5.089 4.640 0.083 0.000 0.240 97 D C -1.203 175.095 176.300 -0.003 0.000 1.080 97 D CA -0.253 53.752 54.000 0.008 0.000 0.836 97 D CB 2.216 43.034 40.800 0.030 0.000 1.125 97 D HN 0.101 nan 8.370 nan 0.000 0.525 98 V N 3.340 123.261 119.914 0.011 0.000 2.378 98 V HA 0.507 4.677 4.120 0.083 0.000 0.288 98 V C -0.059 176.078 176.094 0.072 0.000 1.016 98 V CA -0.610 61.728 62.300 0.064 0.000 0.840 98 V CB 1.402 33.261 31.823 0.060 0.000 0.994 98 V HN 0.650 nan 8.190 nan 0.000 0.431 99 S N 3.398 119.148 115.700 0.083 0.000 2.549 99 S HA 1.003 5.523 4.470 0.083 0.000 0.280 99 S C -0.620 173.953 174.600 -0.046 0.000 1.109 99 S CA -0.198 58.024 58.200 0.038 0.000 0.905 99 S CB 2.519 65.739 63.200 0.033 0.000 1.081 99 S HN 1.600 nan 8.310 nan 0.000 0.477 100 A N 1.282 124.024 122.820 -0.130 0.000 2.564 100 A HA 0.805 5.175 4.320 0.083 0.000 0.291 100 A C -1.634 175.673 177.584 -0.461 0.000 1.102 100 A CA -0.968 50.835 52.037 -0.391 0.000 0.660 100 A CB 0.782 19.361 19.000 -0.701 0.000 1.283 100 A HN 1.834 nan 8.150 nan 0.000 0.430 101 L N -1.684 119.147 121.223 -0.653 0.000 2.388 101 L HA 0.979 5.369 4.340 0.083 0.000 0.264 101 L C -0.710 175.891 176.870 -0.448 0.000 0.998 101 L CA -0.777 53.597 54.840 -0.776 0.000 0.817 101 L CB 2.199 43.402 42.059 -1.426 0.000 1.338 101 L HN 0.785 nan 8.230 nan 0.000 0.414 102 K N 1.989 122.221 120.400 -0.279 0.000 2.553 102 K HA 0.367 4.737 4.320 0.083 0.000 0.250 102 K C -0.709 175.870 176.600 -0.035 0.000 0.953 102 K CA -0.548 55.658 56.287 -0.135 0.000 0.800 102 K CB 1.195 33.657 32.500 -0.064 0.000 1.243 102 K HN 0.853 nan 8.250 nan 0.000 0.435 103 N N 2.541 121.225 118.700 -0.027 0.000 2.725 103 N HA -0.216 4.574 4.740 0.083 0.000 0.249 103 N C 0.469 176.019 175.510 0.066 0.000 1.103 103 N CA 1.747 54.825 53.050 0.047 0.000 0.707 103 N CB -1.150 37.401 38.487 0.107 0.000 1.043 103 N HN 1.117 nan 8.380 nan 0.000 0.553 104 G N -2.467 106.271 108.800 -0.103 0.000 2.175 104 G HA2 -0.335 3.675 3.960 0.083 0.000 0.244 104 G HA3 -0.335 3.675 3.960 0.083 0.000 0.244 104 G C -0.266 174.391 174.900 -0.404 0.000 0.982 104 G CA 0.452 45.399 45.100 -0.254 0.000 0.641 104 G HN 0.448 nan 8.290 nan 0.000 0.527 105 Y N -0.614 119.657 120.300 -0.048 0.000 2.468 105 Y HA 0.738 5.337 4.550 0.081 0.000 0.342 105 Y C 0.225 176.102 175.900 -0.038 0.000 1.021 105 Y CA -1.137 56.996 58.100 0.054 0.000 1.079 105 Y CB 1.380 39.857 38.460 0.027 0.000 1.226 105 Y HN 0.140 nan 8.280 nan 0.000 0.460 106 Y N 0.650 120.996 120.300 0.076 0.000 2.509 106 Y HA 0.798 5.397 4.550 0.082 0.000 0.341 106 Y C -0.035 175.873 175.900 0.013 0.000 1.038 106 Y CA -1.121 56.977 58.100 -0.003 0.000 1.089 106 Y CB 2.032 40.469 38.460 -0.039 0.000 1.241 106 Y HN 0.662 nan 8.280 nan 0.000 0.468 107 A N 1.294 124.193 122.820 0.132 0.000 2.479 107 A HA 0.720 5.090 4.320 0.083 0.000 0.296 107 A C -1.944 175.686 177.584 0.076 0.000 1.121 107 A CA -0.554 51.536 52.037 0.088 0.000 0.743 107 A CB 1.912 20.942 19.000 0.049 0.000 1.323 107 A HN 0.621 nan 8.150 nan 0.000 0.415 108 D N -0.316 120.116 120.400 0.053 0.000 2.891 108 D HA 0.618 5.308 4.640 0.083 0.000 0.224 108 D C -1.135 175.172 176.300 0.011 0.000 1.321 108 D CA 0.333 54.362 54.000 0.048 0.000 0.929 108 D CB 1.927 42.773 40.800 0.078 0.000 1.551 108 D HN 0.639 nan 8.370 nan 0.000 0.574 109 T N 1.186 115.728 114.554 -0.020 0.000 2.821 109 T HA 0.836 5.236 4.350 0.083 0.000 0.306 109 T C -1.113 173.516 174.700 -0.119 0.000 1.313 109 T CA -0.236 61.795 62.100 -0.116 0.000 1.012 109 T CB 1.394 70.182 68.868 -0.134 0.000 1.298 109 T HN 0.519 nan 8.240 nan 0.000 0.502 110 G N 1.300 109.975 108.800 -0.209 0.000 2.667 110 G HA2 0.652 4.662 3.960 0.083 0.000 0.294 110 G HA3 0.652 4.662 3.960 0.083 0.000 0.294 110 G C -2.094 172.700 174.900 -0.177 0.000 1.467 110 G CA -0.486 44.533 45.100 -0.135 0.000 0.852 110 G HN 0.937 nan 8.290 nan 0.000 0.521 111 I N 0.312 120.842 120.570 -0.065 0.000 2.692 111 I HA 0.618 4.838 4.170 0.083 0.000 0.293 111 I C -0.602 175.572 176.117 0.095 0.000 1.200 111 I CA -0.481 60.808 61.300 -0.018 0.000 1.036 111 I CB 2.164 40.164 38.000 0.000 0.000 1.258 111 I HN 0.471 nan 8.210 nan 0.000 0.421 112 S N 6.686 122.416 115.700 0.050 0.000 2.525 112 S HA 0.825 5.345 4.470 0.083 0.000 0.290 112 S C -0.954 173.721 174.600 0.124 0.000 1.152 112 S CA -0.399 57.807 58.200 0.010 0.000 1.072 112 S CB 1.181 64.360 63.200 -0.035 0.000 1.027 112 S HN 0.466 nan 8.310 nan 0.000 0.500 113 F N -0.922 119.010 119.950 -0.030 0.000 2.713 113 F HA 0.741 5.314 4.527 0.077 0.000 0.311 113 F C -1.417 174.360 175.800 -0.039 0.000 1.141 113 F CA -1.377 56.602 58.000 -0.035 0.000 0.939 113 F CB 0.524 39.502 39.000 -0.037 0.000 1.325 113 F HN 0.230 nan 8.300 nan 0.000 0.453 114 V N 2.401 122.387 119.914 0.121 0.000 2.439 114 V HA 0.446 4.616 4.120 0.083 0.000 0.282 114 V C -0.237 175.948 176.094 0.151 0.000 1.039 114 V CA -0.939 61.373 62.300 0.020 0.000 0.913 114 V CB 1.400 33.211 31.823 -0.019 0.000 0.983 114 V HN 0.707 nan 8.190 nan 0.000 0.460 115 V N 5.887 125.848 119.914 0.078 0.000 2.405 115 V HA 0.569 4.738 4.120 0.083 0.000 0.264 115 V C 1.227 177.352 176.094 0.052 0.000 1.048 115 V CA 1.071 63.443 62.300 0.120 0.000 0.966 115 V CB -0.170 31.706 31.823 0.087 0.000 1.015 115 V HN 1.290 nan 8.190 nan 0.000 0.477 116 G N 6.076 114.908 108.800 0.052 0.000 2.583 116 G HA2 -0.259 3.751 3.960 0.083 0.000 0.292 116 G HA3 -0.259 3.751 3.960 0.083 0.000 0.292 116 G C -0.115 174.789 174.900 0.008 0.000 1.203 116 G CA 0.351 45.465 45.100 0.022 0.000 0.987 116 G HN 0.709 nan 8.290 nan 0.000 0.554 117 E N 0.082 120.279 120.200 -0.004 0.000 2.187 117 E HA 0.562 4.962 4.350 0.083 0.000 0.268 117 E C -0.188 176.394 176.600 -0.030 0.000 0.896 117 E CA -0.093 56.298 56.400 -0.016 0.000 0.766 117 E CB 1.885 31.579 29.700 -0.010 0.000 1.142 117 E HN 0.528 nan 8.360 nan 0.000 0.408 118 S N 1.610 117.279 115.700 -0.051 0.000 2.654 118 S HA 0.076 4.596 4.470 0.083 0.000 0.283 118 S C 0.079 174.651 174.600 -0.048 0.000 1.180 118 S CA -0.875 57.282 58.200 -0.072 0.000 1.021 118 S CB 0.710 63.824 63.200 -0.143 0.000 1.018 118 S HN 0.599 nan 8.310 nan 0.000 0.532 119 D N 2.490 122.869 120.400 -0.035 0.000 2.977 119 D HA 0.188 4.878 4.640 0.083 0.000 0.241 119 D C -1.474 174.823 176.300 -0.006 0.000 1.206 119 D CA -0.791 53.202 54.000 -0.012 0.000 0.902 119 D CB -0.299 40.503 40.800 0.004 0.000 1.131 119 D HN 0.520 nan 8.370 nan 0.000 0.447 120 P HA 0.173 nan 4.420 nan 0.000 0.373 120 P C 1.289 178.585 177.300 -0.006 0.000 1.219 120 P CA -0.138 62.954 63.100 -0.014 0.000 1.291 120 P CB 0.424 32.128 31.700 0.007 0.000 1.527 121 M N 1.102 120.723 119.600 0.034 0.000 2.202 121 M HA -0.073 4.457 4.480 0.083 0.000 0.262 121 M C 1.720 178.037 176.300 0.028 0.000 1.063 121 M CA 1.837 57.195 55.300 0.097 0.000 1.097 121 M CB -0.423 32.337 32.600 0.267 0.000 1.382 121 M HN -0.200 nan 8.290 nan 0.000 0.413 122 K N -0.782 119.504 120.400 -0.189 0.000 2.026 122 K HA -0.220 4.150 4.320 0.083 0.000 0.208 122 K C 2.124 178.658 176.600 -0.111 0.000 1.048 122 K CA 1.739 57.848 56.287 -0.298 0.000 0.929 122 K CB -0.326 31.870 32.500 -0.506 0.000 0.713 122 K HN 0.343 nan 8.250 nan 0.000 0.439 123 Q N 1.680 121.434 119.800 -0.077 0.000 2.119 123 Q HA -0.149 4.241 4.340 0.083 0.000 0.201 123 Q C 1.831 177.833 176.000 0.003 0.000 0.972 123 Q CA 1.658 57.446 55.803 -0.025 0.000 0.847 123 Q CB -0.012 28.716 28.738 -0.016 0.000 0.903 123 Q HN 0.147 nan 8.270 nan 0.000 0.433 124 K N -0.494 119.913 120.400 0.012 0.000 2.032 124 K HA -0.158 4.212 4.320 0.083 0.000 0.209 124 K C 1.812 178.436 176.600 0.041 0.000 1.048 124 K CA 1.882 58.188 56.287 0.030 0.000 0.927 124 K CB -0.225 32.300 32.500 0.041 0.000 0.712 124 K HN 0.276 nan 8.250 nan 0.000 0.441 125 V N -0.952 118.994 119.914 0.054 0.000 2.515 125 V HA -0.234 3.935 4.120 0.083 0.000 0.250 125 V C 2.266 178.389 176.094 0.049 0.000 1.058 125 V CA 1.587 63.926 62.300 0.066 0.000 1.064 125 V CB -1.123 30.760 31.823 0.101 0.000 0.675 125 V HN 0.393 nan 8.190 nan 0.000 0.461 126 C N 1.000 120.321 119.300 0.034 0.000 2.432 126 C HA -0.105 4.405 4.460 0.083 0.000 0.277 126 C C 2.564 177.575 174.990 0.035 0.000 1.249 126 C CA 1.281 60.317 59.018 0.031 0.000 1.725 126 C CB -1.179 26.579 27.740 0.030 0.000 2.028 126 C HN 0.614 nan 8.230 nan 0.000 0.477 127 D N 0.787 121.207 120.400 0.034 0.000 2.116 127 D HA -0.125 4.565 4.640 0.083 0.000 0.193 127 D C 2.101 178.426 176.300 0.043 0.000 0.998 127 D CA 1.270 55.291 54.000 0.035 0.000 0.836 127 D CB -0.558 40.260 40.800 0.030 0.000 0.951 127 D HN 0.304 nan 8.370 nan 0.000 0.449 128 V N 0.943 120.883 119.914 0.044 0.000 2.719 128 V HA -0.095 4.075 4.120 0.083 0.000 0.252 128 V C 2.410 178.540 176.094 0.060 0.000 1.065 128 V CA 1.292 63.621 62.300 0.048 0.000 1.086 128 V CB -0.605 31.243 31.823 0.042 0.000 0.700 128 V HN 0.171 nan 8.190 nan 0.000 0.467 129 A N 0.189 123.043 122.820 0.057 0.000 1.902 129 A HA -0.231 4.139 4.320 0.083 0.000 0.217 129 A C 2.414 180.052 177.584 0.090 0.000 1.181 129 A CA 2.566 54.639 52.037 0.060 0.000 0.623 129 A CB -0.973 18.041 19.000 0.023 0.000 0.818 129 A HN 0.479 nan 8.150 nan 0.000 0.443 130 T N 0.030 114.630 114.554 0.076 0.000 2.746 130 T HA -0.164 4.236 4.350 0.083 0.000 0.267 130 T C 1.958 176.745 174.700 0.146 0.000 1.039 130 T CA 1.777 63.940 62.100 0.104 0.000 1.142 130 T CB -0.307 68.601 68.868 0.067 0.000 0.866 130 T HN 0.432 nan 8.240 nan 0.000 0.444 131 M N 0.718 120.378 119.600 0.101 0.000 2.117 131 M HA -0.055 4.474 4.480 0.083 0.000 0.262 131 M C 2.837 179.192 176.300 0.092 0.000 1.065 131 M CA 1.507 56.859 55.300 0.086 0.000 1.114 131 M CB -0.478 32.157 32.600 0.057 0.000 1.361 131 M HN 0.324 nan 8.290 nan 0.000 0.408 132 A N 0.071 122.951 122.820 0.100 0.000 1.908 132 A HA -0.218 4.152 4.320 0.083 0.000 0.218 132 A C 1.989 179.636 177.584 0.104 0.000 1.181 132 A CA 1.509 53.601 52.037 0.093 0.000 0.627 132 A CB -1.040 18.020 19.000 0.100 0.000 0.818 132 A HN 0.531 nan 8.150 nan 0.000 0.445 133 F N 0.855 120.827 119.950 0.036 0.000 2.102 133 F HA -0.160 4.394 4.527 0.045 0.000 0.298 133 F C 2.202 178.026 175.800 0.041 0.000 1.105 133 F CA 2.238 60.265 58.000 0.045 0.000 1.239 133 F CB -0.264 38.774 39.000 0.063 0.000 0.991 133 F HN 0.356 nan 8.300 nan 0.000 0.474 134 E N 0.017 120.305 120.200 0.147 0.000 2.085 134 E HA -0.237 4.163 4.350 0.083 0.000 0.194 134 E C 1.847 178.406 176.600 -0.068 0.000 0.994 134 E CA 1.404 57.832 56.400 0.047 0.000 0.801 134 E CB -0.255 29.510 29.700 0.108 0.000 0.743 134 E HN 0.414 nan 8.360 nan 0.000 0.453 135 N N 0.474 119.151 118.700 -0.037 0.000 2.188 135 N HA -0.090 4.700 4.740 0.083 0.000 0.184 135 N C 1.609 177.068 175.510 -0.086 0.000 1.018 135 N CA 1.163 54.188 53.050 -0.042 0.000 0.858 135 N CB -0.327 38.156 38.487 -0.007 0.000 0.989 135 N HN 0.136 nan 8.380 nan 0.000 0.426 136 A N 1.536 124.275 122.820 -0.135 0.000 1.877 136 A HA -0.094 4.275 4.320 0.083 0.000 0.216 136 A C 2.132 179.587 177.584 -0.216 0.000 1.186 136 A CA 1.313 53.253 52.037 -0.161 0.000 0.620 136 A CB -0.752 18.137 19.000 -0.186 0.000 0.822 136 A HN 0.438 nan 8.150 nan 0.000 0.443 137 I N -3.283 117.076 120.570 -0.352 0.000 3.111 137 I HA 0.194 4.413 4.170 0.083 0.000 0.272 137 I C 2.113 178.136 176.117 -0.156 0.000 1.268 137 I CA 0.936 62.059 61.300 -0.296 0.000 1.467 137 I CB -0.258 37.485 38.000 -0.428 0.000 1.087 137 I HN 0.143 nan 8.210 nan 0.000 0.467 138 A N 1.669 124.415 122.820 -0.124 0.000 2.070 138 A HA -0.089 4.281 4.320 0.083 0.000 0.220 138 A C 1.983 179.530 177.584 -0.061 0.000 1.159 138 A CA 1.283 53.277 52.037 -0.072 0.000 0.656 138 A CB -0.384 18.584 19.000 -0.052 0.000 0.800 138 A HN 0.398 nan 8.150 nan 0.000 0.453 139 K N -0.725 119.633 120.400 -0.070 0.000 2.387 139 K HA 0.272 4.641 4.320 0.083 0.000 0.198 139 K C -0.496 176.078 176.600 -0.045 0.000 1.022 139 K CA 0.058 56.315 56.287 -0.051 0.000 1.128 139 K CB 0.686 33.158 32.500 -0.047 0.000 0.853 139 K HN 0.192 nan 8.250 nan 0.000 0.523 140 V N 3.022 122.904 119.914 -0.054 0.000 2.333 140 V HA 0.303 4.473 4.120 0.083 0.000 0.274 140 V C -0.367 175.709 176.094 -0.030 0.000 1.028 140 V CA -0.524 61.750 62.300 -0.044 0.000 0.851 140 V CB 0.623 32.409 31.823 -0.061 0.000 1.000 140 V HN 0.266 nan 8.190 nan 0.000 0.456 141 K N 4.425 124.813 120.400 -0.020 0.000 2.579 141 K HA 0.600 4.970 4.320 0.083 0.000 0.284 141 K C -3.347 173.248 176.600 -0.007 0.000 0.990 141 K CA -2.223 54.056 56.287 -0.013 0.000 0.880 141 K CB 1.660 34.152 32.500 -0.013 0.000 1.488 141 K HN 0.141 nan 8.250 nan 0.000 0.425 142 P HA -0.015 nan 4.420 nan 0.000 0.262 142 P C 0.631 177.931 177.300 0.000 0.000 1.182 142 P CA 1.640 64.740 63.100 -0.001 0.000 0.761 142 P CB 0.402 32.102 31.700 -0.000 0.000 0.795 143 G N 1.592 110.394 108.800 0.003 0.000 2.217 143 G HA2 -0.224 3.785 3.960 0.083 0.000 0.246 143 G HA3 -0.224 3.785 3.960 0.083 0.000 0.246 143 G C 0.356 175.259 174.900 0.007 0.000 0.990 143 G CA 0.288 45.392 45.100 0.005 0.000 0.627 143 G HN 0.800 nan 8.290 nan 0.000 0.522 144 T N -0.732 113.825 114.554 0.004 0.000 2.904 144 T HA 0.586 4.986 4.350 0.083 0.000 0.290 144 T C 0.291 175.000 174.700 0.015 0.000 1.018 144 T CA -0.113 61.990 62.100 0.006 0.000 1.075 144 T CB 1.695 70.561 68.868 -0.002 0.000 0.986 144 T HN 0.373 nan 8.240 nan 0.000 0.523 145 K N 1.632 122.046 120.400 0.025 0.000 2.379 145 K HA 0.148 4.518 4.320 0.083 0.000 0.284 145 K C 1.064 177.688 176.600 0.041 0.000 1.044 145 K CA -0.592 55.720 56.287 0.041 0.000 0.974 145 K CB 0.840 33.383 32.500 0.072 0.000 0.962 145 K HN 0.473 nan 8.250 nan 0.000 0.474 146 L N 3.834 125.078 121.223 0.035 0.000 2.051 146 L HA -0.302 4.087 4.340 0.083 0.000 0.214 146 L C 2.077 178.975 176.870 0.048 0.000 1.076 146 L CA 2.281 57.141 54.840 0.032 0.000 0.758 146 L CB -0.637 41.438 42.059 0.026 0.000 0.890 146 L HN 0.824 nan 8.230 nan 0.000 0.433 147 S N -1.562 114.183 115.700 0.076 0.000 2.474 147 S HA -0.111 4.409 4.470 0.083 0.000 0.235 147 S C 1.728 176.448 174.600 0.201 0.000 0.997 147 S CA 0.872 59.155 58.200 0.139 0.000 0.949 147 S CB -0.819 62.490 63.200 0.182 0.000 0.766 147 S HN 0.555 nan 8.310 nan 0.000 0.517 148 N N 1.664 120.432 118.700 0.113 0.000 2.453 148 N HA 0.157 4.947 4.740 0.083 0.000 0.183 148 N C 1.426 176.952 175.510 0.026 0.000 1.041 148 N CA 0.792 53.867 53.050 0.042 0.000 0.900 148 N CB -0.407 38.082 38.487 0.004 0.000 0.961 148 N HN 0.519 nan 8.380 nan 0.000 0.443 149 I N 0.154 120.745 120.570 0.034 0.000 2.202 149 I HA -0.137 4.082 4.170 0.083 0.000 0.242 149 I C 2.378 178.529 176.117 0.056 0.000 1.091 149 I CA 1.193 62.505 61.300 0.021 0.000 1.368 149 I CB -0.498 37.511 38.000 0.014 0.000 1.058 149 I HN 0.115 nan 8.210 nan 0.000 0.410 150 G N 0.522 109.370 108.800 0.080 0.000 2.408 150 G HA2 -0.263 3.747 3.960 0.083 0.000 0.217 150 G HA3 -0.263 3.747 3.960 0.083 0.000 0.217 150 G C 1.696 176.701 174.900 0.174 0.000 1.150 150 G CA 0.625 45.792 45.100 0.112 0.000 0.776 150 G HN 0.279 nan 8.290 nan 0.000 0.542 151 K N 0.536 121.030 120.400 0.156 0.000 2.032 151 K HA -0.021 4.348 4.320 0.083 0.000 0.209 151 K C 2.786 179.434 176.600 0.080 0.000 1.048 151 K CA 1.357 57.698 56.287 0.090 0.000 0.927 151 K CB -0.314 32.105 32.500 -0.135 0.000 0.712 151 K HN 0.205 nan 8.250 nan 0.000 0.441 152 A N 0.562 123.411 122.820 0.048 0.000 1.902 152 A HA -0.107 4.263 4.320 0.083 0.000 0.217 152 A C 2.250 179.878 177.584 0.074 0.000 1.181 152 A CA 1.643 53.702 52.037 0.036 0.000 0.623 152 A CB -0.652 18.348 19.000 0.000 0.000 0.818 152 A HN 0.181 nan 8.150 nan 0.000 0.443 153 V N -0.546 119.430 119.914 0.103 0.000 2.295 153 V HA -0.302 3.867 4.120 0.083 0.000 0.246 153 V C 2.483 178.670 176.094 0.155 0.000 1.049 153 V CA 2.563 64.939 62.300 0.126 0.000 1.024 153 V CB -1.001 30.915 31.823 0.154 0.000 0.648 153 V HN 0.852 nan 8.190 nan 0.000 0.447 154 H N 0.151 119.296 119.070 0.124 0.000 2.389 154 H HA -0.127 4.475 4.556 0.077 0.000 0.299 154 H C 2.363 177.744 175.328 0.089 0.000 1.081 154 H CA 1.738 57.866 56.048 0.133 0.000 1.345 154 H CB -0.032 29.842 29.762 0.187 0.000 1.393 154 H HN 0.361 nan 8.280 nan 0.000 0.520 155 N N -0.332 118.483 118.700 0.191 0.000 2.120 155 N HA -0.138 4.651 4.740 0.083 0.000 0.188 155 N C 1.525 177.057 175.510 0.036 0.000 1.024 155 N CA 1.868 54.983 53.050 0.108 0.000 0.852 155 N CB -0.265 38.266 38.487 0.073 0.000 1.003 155 N HN 0.388 nan 8.380 nan 0.000 0.424 156 T N 0.982 115.556 114.554 0.035 0.000 2.746 156 T HA -0.050 4.350 4.350 0.083 0.000 0.267 156 T C 1.942 176.641 174.700 -0.002 0.000 1.039 156 T CA 1.477 63.590 62.100 0.021 0.000 1.142 156 T CB -0.470 68.420 68.868 0.037 0.000 0.866 156 T HN 0.437 nan 8.240 nan 0.000 0.444 157 A N 1.968 124.769 122.820 -0.032 0.000 1.865 157 A HA -0.162 4.207 4.320 0.083 0.000 0.217 157 A C 2.247 179.776 177.584 -0.092 0.000 1.191 157 A CA 2.186 54.180 52.037 -0.071 0.000 0.623 157 A CB -0.588 18.332 19.000 -0.133 0.000 0.826 157 A HN 0.361 nan 8.150 nan 0.000 0.444 158 R N 0.078 120.494 120.500 -0.139 0.000 2.081 158 R HA -0.111 4.279 4.340 0.083 0.000 0.235 158 R C 2.094 178.380 176.300 -0.023 0.000 1.131 158 R CA 2.126 58.175 56.100 -0.084 0.000 0.960 158 R CB -0.831 29.443 30.300 -0.044 0.000 0.856 158 R HN 0.662 nan 8.270 nan 0.000 0.436 159 Q N -0.363 119.431 119.800 -0.009 0.000 2.364 159 Q HA -0.040 4.350 4.340 0.083 0.000 0.209 159 Q C 0.331 176.334 176.000 0.004 0.000 0.977 159 Q CA 1.089 56.895 55.803 0.004 0.000 0.885 159 Q CB 0.080 28.824 28.738 0.010 0.000 0.941 159 Q HN 0.439 nan 8.270 nan 0.000 0.464 160 N N 0.257 118.957 118.700 -0.001 0.000 2.238 160 N HA 0.013 4.803 4.740 0.083 0.000 0.235 160 N C -1.022 174.491 175.510 0.005 0.000 1.209 160 N CA 0.154 53.208 53.050 0.006 0.000 0.879 160 N CB 0.993 39.487 38.487 0.012 0.000 1.136 160 N HN 0.068 nan 8.380 nan 0.000 0.517 161 D N 1.012 121.411 120.400 -0.002 0.000 2.772 161 D HA -0.173 4.517 4.640 0.083 0.000 0.233 161 D C -0.121 176.177 176.300 -0.004 0.000 1.143 161 D CA 0.874 54.873 54.000 -0.001 0.000 0.700 161 D CB -1.141 39.664 40.800 0.007 0.000 1.076 161 D HN 0.385 nan 8.370 nan 0.000 0.430 162 L N -1.216 119.997 121.223 -0.017 0.000 2.230 162 L HA 0.564 4.954 4.340 0.083 0.000 0.255 162 L C 0.634 177.477 176.870 -0.045 0.000 1.039 162 L CA -0.989 53.843 54.840 -0.013 0.000 0.846 162 L CB 1.418 43.482 42.059 0.007 0.000 1.419 162 L HN -0.310 nan 8.230 nan 0.000 0.435 163 K N 0.324 120.711 120.400 -0.023 0.000 2.346 163 K HA 0.708 5.077 4.320 0.083 0.000 0.238 163 K C -1.087 175.524 176.600 0.017 0.000 1.039 163 K CA -0.626 55.645 56.287 -0.026 0.000 0.861 163 K CB 2.494 34.997 32.500 0.005 0.000 1.278 163 K HN 0.385 nan 8.250 nan 0.000 0.460 164 V N -1.824 118.126 119.914 0.060 0.000 2.919 164 V HA 0.534 4.704 4.120 0.083 0.000 0.316 164 V C -0.027 176.155 176.094 0.148 0.000 1.077 164 V CA -1.073 61.314 62.300 0.145 0.000 0.977 164 V CB 1.531 33.492 31.823 0.231 0.000 1.039 164 V HN 0.461 nan 8.190 nan 0.000 0.441 165 I N 3.295 123.970 120.570 0.175 0.000 2.347 165 I HA 0.283 4.503 4.170 0.083 0.000 0.294 165 I C 1.308 177.519 176.117 0.157 0.000 1.090 165 I CA 0.270 61.637 61.300 0.111 0.000 1.314 165 I CB 0.603 38.615 38.000 0.020 0.000 1.423 165 I HN 0.867 nan 8.210 nan 0.000 0.503 166 K N 4.293 124.776 120.400 0.139 0.000 2.217 166 K HA -0.078 4.292 4.320 0.083 0.000 0.202 166 K C 1.029 177.749 176.600 0.200 0.000 1.051 166 K CA 0.890 57.287 56.287 0.183 0.000 0.952 166 K CB 0.107 32.572 32.500 -0.057 0.000 0.736 166 K HN 0.610 nan 8.250 nan 0.000 0.453 167 N N 0.863 119.611 118.700 0.081 0.000 2.251 167 N HA 0.040 4.830 4.740 0.083 0.000 0.217 167 N C -0.306 175.163 175.510 -0.068 0.000 1.124 167 N CA -0.002 53.056 53.050 0.013 0.000 0.843 167 N CB 0.119 38.579 38.487 -0.045 0.000 1.024 167 N HN 0.037 nan 8.380 nan 0.000 0.501 168 L N 0.488 121.683 121.223 -0.047 0.000 2.346 168 L HA 0.578 4.968 4.340 0.083 0.000 0.274 168 L C 0.044 177.021 176.870 0.177 0.000 1.007 168 L CA -0.664 54.138 54.840 -0.064 0.000 0.818 168 L CB 2.087 43.862 42.059 -0.473 0.000 1.284 168 L HN 0.123 nan 8.230 nan 0.000 0.424 169 T N -1.054 113.651 114.554 0.252 0.000 2.883 169 T HA 0.678 5.078 4.350 0.083 0.000 0.296 169 T C 0.068 174.992 174.700 0.374 0.000 1.117 169 T CA -0.462 61.824 62.100 0.311 0.000 1.006 169 T CB 1.839 70.893 68.868 0.310 0.000 1.191 169 T HN 0.625 nan 8.240 nan 0.000 0.508 170 G N 0.009 109.016 108.800 0.345 0.000 2.535 170 G HA2 0.653 4.663 3.960 0.083 0.000 0.282 170 G HA3 0.653 4.663 3.960 0.083 0.000 0.282 170 G C -0.582 174.559 174.900 0.401 0.000 1.350 170 G CA -0.465 44.866 45.100 0.385 0.000 1.039 170 G HN 1.398 nan 8.290 nan 0.000 0.509 171 H N -4.407 114.729 119.070 0.109 0.000 3.005 171 H HA 0.508 5.113 4.556 0.082 0.000 0.311 171 H C 0.104 175.461 175.328 0.048 0.000 1.366 171 H CA -0.823 55.272 56.048 0.079 0.000 1.210 171 H CB 0.396 30.259 29.762 0.168 0.000 1.894 171 H HN 0.863 nan 8.280 nan 0.000 0.520 172 G N 0.244 109.079 108.800 0.058 0.000 2.559 172 G HA2 0.436 4.446 3.960 0.083 0.000 0.235 172 G HA3 0.436 4.446 3.960 0.083 0.000 0.235 172 G C -0.129 174.755 174.900 -0.027 0.000 1.266 172 G CA 0.231 45.326 45.100 -0.008 0.000 0.847 172 G HN 1.239 nan 8.290 nan 0.000 0.583 173 V N -0.242 119.631 119.914 -0.068 0.000 3.147 173 V HA 0.988 5.158 4.120 0.083 0.000 0.306 173 V C 0.437 176.518 176.094 -0.021 0.000 1.209 173 V CA 0.303 62.562 62.300 -0.069 0.000 1.023 173 V CB 1.361 33.116 31.823 -0.112 0.000 1.059 173 V HN 1.967 nan 8.190 nan 0.000 0.435 174 G N 1.110 109.898 108.800 -0.020 0.000 4.455 174 G HA2 -0.045 3.965 3.960 0.083 0.000 0.182 174 G HA3 -0.045 3.965 3.960 0.083 0.000 0.182 174 G C 0.288 175.256 174.900 0.115 0.000 1.631 174 G CA 0.195 45.358 45.100 0.105 0.000 0.878 174 G HN 0.929 nan 8.290 nan 0.000 0.295 175 L N 1.963 123.157 121.223 -0.048 0.000 2.607 175 L HA 0.483 4.873 4.340 0.083 0.000 0.228 175 L C 0.952 177.658 176.870 -0.273 0.000 1.123 175 L CA 0.914 55.689 54.840 -0.110 0.000 0.890 175 L CB 0.564 42.556 42.059 -0.112 0.000 1.103 175 L HN 0.519 nan 8.230 nan 0.000 0.468 176 S N -2.590 112.713 115.700 -0.662 0.000 2.615 176 S HA 0.253 4.773 4.470 0.083 0.000 0.269 176 S C 0.014 173.918 174.600 -1.160 0.000 1.161 176 S CA -0.747 56.795 58.200 -1.096 0.000 0.817 176 S CB 1.604 64.572 63.200 -0.386 0.000 1.131 176 S HN -0.118 nan 8.310 nan 0.000 0.467 177 L N 0.937 121.620 121.223 -0.900 0.000 2.027 177 L HA 0.301 4.691 4.340 0.083 0.000 0.206 177 L C 0.123 176.756 176.870 -0.394 0.000 1.074 177 L CA 2.050 56.614 54.840 -0.460 0.000 0.745 177 L CB -0.891 41.038 42.059 -0.216 0.000 0.898 177 L HN 0.859 nan 8.230 nan 0.000 0.433 178 H N -0.035 118.984 119.070 -0.085 0.000 2.646 178 H HA 0.545 5.149 4.556 0.080 0.000 0.328 178 H C -0.532 174.784 175.328 -0.021 0.000 0.998 178 H CA -0.605 55.444 56.048 0.001 0.000 1.225 178 H CB 0.839 30.526 29.762 -0.126 0.000 1.457 178 H HN 0.319 nan 8.280 nan 0.000 0.505 179 E N 1.565 121.832 120.200 0.113 0.000 2.433 179 E HA 0.729 5.129 4.350 0.083 0.000 0.264 179 E C -0.845 175.795 176.600 0.067 0.000 0.960 179 E CA -1.689 54.744 56.400 0.054 0.000 0.866 179 E CB 1.150 30.850 29.700 0.001 0.000 1.615 179 E HN 0.461 nan 8.360 nan 0.000 0.442 180 A N 1.329 124.176 122.820 0.046 0.000 2.462 180 A HA 0.374 4.743 4.320 0.083 0.000 0.243 180 A C -1.871 175.739 177.584 0.043 0.000 1.076 180 A CA -0.755 51.311 52.037 0.049 0.000 0.773 180 A CB -0.515 18.509 19.000 0.039 0.000 1.010 180 A HN 0.490 nan 8.150 nan 0.000 0.493 181 P HA 0.038 nan 4.420 nan 0.000 0.339 181 P C -0.288 177.065 177.300 0.089 0.000 1.376 181 P CA -0.396 62.744 63.100 0.065 0.000 0.797 181 P CB -0.094 31.642 31.700 0.060 0.000 1.872 182 H N -1.072 118.051 119.070 0.089 0.000 3.192 182 H HA 0.044 4.648 4.556 0.079 0.000 0.295 182 H C -0.219 175.151 175.328 0.070 0.000 0.943 182 H CA 0.171 56.275 56.048 0.093 0.000 1.416 182 H CB -0.400 29.391 29.762 0.048 0.000 1.434 182 H HN 0.003 nan 8.280 nan 0.000 0.565 183 V N 7.213 127.239 119.914 0.187 0.000 2.334 183 V HA 0.107 4.277 4.120 0.083 0.000 0.267 183 V C 0.799 176.967 176.094 0.124 0.000 1.040 183 V CA -0.416 61.960 62.300 0.126 0.000 0.866 183 V CB 0.476 32.366 31.823 0.112 0.000 1.019 183 V HN 0.470 nan 8.190 nan 0.000 0.468 184 L N 3.928 125.170 121.223 0.032 0.000 2.453 184 L HA 0.364 4.753 4.340 0.083 0.000 0.261 184 L C 1.155 178.047 176.870 0.037 0.000 1.179 184 L CA -0.323 54.487 54.840 -0.050 0.000 0.813 184 L CB 0.401 42.196 42.059 -0.441 0.000 1.110 184 L HN 0.523 nan 8.230 nan 0.000 0.466 185 N N 0.485 119.280 118.700 0.159 0.000 2.314 185 N HA 0.084 4.874 4.740 0.083 0.000 0.200 185 N C -0.783 174.958 175.510 0.385 0.000 1.135 185 N CA 0.204 53.420 53.050 0.277 0.000 0.835 185 N CB 0.194 38.892 38.487 0.352 0.000 0.989 185 N HN 0.547 nan 8.380 nan 0.000 0.478 186 Y N -2.936 117.470 120.300 0.177 0.000 2.689 186 Y HA 0.489 5.084 4.550 0.075 0.000 0.333 186 Y C -1.266 174.722 175.900 0.147 0.000 1.190 186 Y CA -1.814 56.377 58.100 0.151 0.000 1.063 186 Y CB 0.532 39.031 38.460 0.066 0.000 1.294 186 Y HN -0.166 nan 8.280 nan 0.000 0.466 187 F N 2.655 122.634 119.950 0.048 0.000 2.411 187 F HA 0.357 4.931 4.527 0.078 0.000 0.355 187 F C -0.456 175.335 175.800 -0.016 0.000 1.117 187 F CA -0.390 57.593 58.000 -0.029 0.000 1.139 187 F CB 0.635 39.635 39.000 0.001 0.000 1.120 187 F HN 0.648 nan 8.300 nan 0.000 0.493 188 D N 8.892 128.917 120.400 -0.625 0.000 2.427 188 D HA 0.316 5.005 4.640 0.083 0.000 0.226 188 D C -1.968 173.763 176.300 -0.949 0.000 1.076 188 D CA -2.662 50.967 54.000 -0.619 0.000 0.849 188 D CB 1.777 42.366 40.800 -0.351 0.000 1.052 188 D HN 0.240 nan 8.370 nan 0.000 0.515 189 P HA -0.088 nan 4.420 nan 0.000 0.221 189 P C 0.592 177.715 177.300 -0.295 0.000 1.145 189 P CA 1.076 63.757 63.100 -0.700 0.000 0.795 189 P CB 0.310 31.827 31.700 -0.306 0.000 0.775 190 K N -1.401 118.853 120.400 -0.244 0.000 2.379 190 K HA 0.029 4.399 4.320 0.083 0.000 0.194 190 K C 0.416 176.956 176.600 -0.100 0.000 1.031 190 K CA 0.015 56.226 56.287 -0.127 0.000 1.037 190 K CB -0.039 32.399 32.500 -0.103 0.000 0.824 190 K HN 0.075 nan 8.250 nan 0.000 0.516 191 D N 1.477 121.798 120.400 -0.130 0.000 2.325 191 D HA 0.037 4.726 4.640 0.083 0.000 0.251 191 D C 0.336 176.617 176.300 -0.031 0.000 1.196 191 D CA 0.123 54.077 54.000 -0.078 0.000 0.866 191 D CB 0.874 41.618 40.800 -0.093 0.000 1.101 191 D HN -0.203 nan 8.370 nan 0.000 0.476 192 K N 2.207 122.599 120.400 -0.014 0.000 2.372 192 K HA 0.105 4.475 4.320 0.083 0.000 0.200 192 K C 0.199 176.805 176.600 0.010 0.000 1.022 192 K CA -0.140 56.150 56.287 0.005 0.000 1.125 192 K CB 0.064 32.566 32.500 0.003 0.000 0.855 192 K HN 0.341 nan 8.250 nan 0.000 0.524 193 T N 2.702 117.261 114.554 0.007 0.000 2.902 193 T HA 0.155 4.555 4.350 0.083 0.000 0.301 193 T C 0.479 175.190 174.700 0.018 0.000 1.012 193 T CA 0.326 62.434 62.100 0.013 0.000 1.151 193 T CB 0.463 69.339 68.868 0.014 0.000 0.946 193 T HN 0.014 nan 8.240 nan 0.000 0.542 194 L N 3.420 124.653 121.223 0.017 0.000 2.330 194 L HA 0.543 4.933 4.340 0.083 0.000 0.271 194 L C 0.216 177.095 176.870 0.015 0.000 1.013 194 L CA -1.189 53.661 54.840 0.017 0.000 0.816 194 L CB 1.196 43.263 42.059 0.014 0.000 1.287 194 L HN 0.396 nan 8.230 nan 0.000 0.435 195 L N 1.349 122.579 121.223 0.012 0.000 2.439 195 L HA 0.366 4.755 4.340 0.083 0.000 0.269 195 L C 0.446 177.321 176.870 0.008 0.000 1.179 195 L CA -0.143 54.702 54.840 0.009 0.000 0.828 195 L CB 0.881 42.942 42.059 0.004 0.000 1.106 195 L HN 0.704 nan 8.230 nan 0.000 0.467 196 T N -1.959 112.600 114.554 0.008 0.000 2.916 196 T HA 0.331 4.731 4.350 0.083 0.000 0.292 196 T C -0.442 174.262 174.700 0.006 0.000 1.064 196 T CA -0.998 61.106 62.100 0.008 0.000 1.011 196 T CB 1.943 70.817 68.868 0.010 0.000 1.152 196 T HN 0.474 nan 8.240 nan 0.000 0.510 197 E N 0.322 120.525 120.200 0.005 0.000 2.585 197 E HA 0.378 4.778 4.350 0.083 0.000 0.252 197 E C 1.442 178.047 176.600 0.007 0.000 0.981 197 E CA 1.631 58.033 56.400 0.004 0.000 0.943 197 E CB -0.669 29.033 29.700 0.004 0.000 0.923 197 E HN 1.282 nan 8.360 nan 0.000 0.486 198 G N 3.861 112.665 108.800 0.007 0.000 2.194 198 G HA2 -0.327 3.683 3.960 0.083 0.000 0.236 198 G HA3 -0.327 3.683 3.960 0.083 0.000 0.236 198 G C 0.392 175.301 174.900 0.015 0.000 0.987 198 G CA 0.101 45.207 45.100 0.010 0.000 0.635 198 G HN 0.628 nan 8.290 nan 0.000 0.520 199 M N 1.831 121.438 119.600 0.013 0.000 2.238 199 M HA 0.484 5.014 4.480 0.083 0.000 0.350 199 M C -0.029 176.278 176.300 0.013 0.000 1.321 199 M CA 0.182 55.490 55.300 0.014 0.000 1.097 199 M CB 0.743 33.350 32.600 0.011 0.000 1.713 199 M HN 0.040 nan 8.290 nan 0.000 0.455 200 V N 7.289 127.212 119.914 0.014 0.000 2.384 200 V HA 0.493 4.663 4.120 0.083 0.000 0.287 200 V C -0.292 175.794 176.094 -0.014 0.000 1.020 200 V CA -0.661 61.645 62.300 0.010 0.000 0.850 200 V CB 1.248 33.087 31.823 0.027 0.000 0.987 200 V HN 0.792 nan 8.190 nan 0.000 0.436 201 L N 3.748 124.957 121.223 -0.024 0.000 2.386 201 L HA 0.812 5.202 4.340 0.083 0.000 0.271 201 L C 0.195 177.010 176.870 -0.092 0.000 0.993 201 L CA -0.842 53.962 54.840 -0.062 0.000 0.819 201 L CB 2.145 44.190 42.059 -0.022 0.000 1.294 201 L HN 0.691 nan 8.230 nan 0.000 0.414 202 A N 4.556 127.218 122.820 -0.262 0.000 2.302 202 A HA 0.663 5.033 4.320 0.083 0.000 0.295 202 A C -0.420 177.128 177.584 -0.060 0.000 1.235 202 A CA -0.212 51.685 52.037 -0.232 0.000 0.876 202 A CB -0.106 18.532 19.000 -0.603 0.000 1.133 202 A HN 0.631 nan 8.150 nan 0.000 0.533 203 I N 2.892 123.527 120.570 0.109 0.000 2.339 203 I HA 0.303 4.523 4.170 0.083 0.000 0.290 203 I C -0.004 176.265 176.117 0.253 0.000 0.994 203 I CA -0.118 61.293 61.300 0.185 0.000 1.191 203 I CB 1.525 39.628 38.000 0.171 0.000 1.343 203 I HN 0.843 nan 8.210 nan 0.000 0.458 204 E N 7.152 127.467 120.200 0.192 0.000 3.117 204 E HA 0.316 4.715 4.350 0.083 0.000 0.262 204 E C -2.846 173.760 176.600 0.011 0.000 1.202 204 E CA -1.853 54.588 56.400 0.069 0.000 0.853 204 E CB 0.690 30.425 29.700 0.058 0.000 1.426 204 E HN 0.192 nan 8.360 nan 0.000 0.387 205 P HA -0.000 nan 4.420 nan 0.000 0.264 205 P C -0.938 176.308 177.300 -0.089 0.000 1.193 205 P CA 0.262 63.416 63.100 0.089 0.000 0.763 205 P CB 0.176 31.951 31.700 0.125 0.000 0.810 206 F N 3.493 123.524 119.950 0.135 0.000 2.402 206 F HA 0.351 4.937 4.527 0.100 0.000 0.355 206 F C 0.541 176.398 175.800 0.095 0.000 1.123 206 F CA -0.678 57.388 58.000 0.111 0.000 1.021 206 F CB 1.045 40.111 39.000 0.111 0.000 1.160 206 F HN 0.068 nan 8.300 nan 0.000 0.451 207 I N 2.603 123.296 120.570 0.206 0.000 2.378 207 I HA 0.304 4.524 4.170 0.083 0.000 0.291 207 I C -0.062 176.134 176.117 0.131 0.000 0.992 207 I CA -0.368 61.016 61.300 0.140 0.000 1.154 207 I CB 1.484 39.540 38.000 0.093 0.000 1.315 207 I HN 0.426 nan 8.210 nan 0.000 0.448 208 S N 3.084 118.842 115.700 0.097 0.000 2.503 208 S HA 0.336 4.856 4.470 0.083 0.000 0.301 208 S C 1.018 175.643 174.600 0.042 0.000 1.087 208 S CA -0.338 57.903 58.200 0.069 0.000 1.042 208 S CB 1.393 64.612 63.200 0.032 0.000 1.043 208 S HN 0.688 nan 8.310 nan 0.000 0.489 209 S N 3.641 119.364 115.700 0.039 0.000 2.481 209 S HA 0.017 4.537 4.470 0.083 0.000 0.231 209 S C 0.901 175.482 174.600 -0.032 0.000 0.996 209 S CA 1.306 59.517 58.200 0.019 0.000 0.942 209 S CB -0.378 62.840 63.200 0.030 0.000 0.768 209 S HN 0.791 nan 8.310 nan 0.000 0.520 210 N N 0.591 119.257 118.700 -0.057 0.000 2.584 210 N HA 0.256 5.045 4.740 0.083 0.000 0.318 210 N C -0.087 175.379 175.510 -0.072 0.000 0.669 210 N CA 0.469 53.478 53.050 -0.067 0.000 1.248 210 N CB -0.217 38.209 38.487 -0.101 0.000 1.659 210 N HN 0.339 nan 8.380 nan 0.000 1.460 211 A N 0.374 123.115 122.820 -0.132 0.000 2.498 211 A HA 0.407 4.777 4.320 0.083 0.000 0.239 211 A C 0.868 178.374 177.584 -0.129 0.000 1.068 211 A CA 0.648 52.557 52.037 -0.212 0.000 0.766 211 A CB 0.032 18.793 19.000 -0.399 0.000 1.003 211 A HN 0.611 nan 8.150 nan 0.000 0.497 212 S N 0.394 116.071 115.700 -0.037 0.000 2.572 212 S HA 0.503 5.023 4.470 0.083 0.000 0.228 212 S C -0.090 174.625 174.600 0.193 0.000 0.963 212 S CA 0.042 58.303 58.200 0.101 0.000 0.939 212 S CB -0.749 62.544 63.200 0.155 0.000 0.804 212 S HN 1.371 nan 8.310 nan 0.000 0.480 213 F N -0.866 119.051 119.950 -0.056 0.000 2.741 213 F HA 0.775 5.350 4.527 0.081 0.000 0.311 213 F C -1.179 174.559 175.800 -0.104 0.000 1.149 213 F CA -1.647 56.300 58.000 -0.090 0.000 0.930 213 F CB 0.947 39.889 39.000 -0.096 0.000 1.312 213 F HN 0.010 nan 8.300 nan 0.000 0.450 214 V N -0.653 119.215 119.914 -0.078 0.000 2.994 214 V HA 1.001 5.171 4.120 0.083 0.000 0.318 214 V C -0.364 175.724 176.094 -0.011 0.000 1.085 214 V CA -0.094 62.114 62.300 -0.153 0.000 0.998 214 V CB 1.235 32.942 31.823 -0.194 0.000 1.063 214 V HN 1.325 nan 8.190 nan 0.000 0.447 215 T N -1.255 113.299 114.554 -0.001 0.000 2.888 215 T HA 0.540 4.940 4.350 0.083 0.000 0.288 215 T C -0.307 174.450 174.700 0.095 0.000 1.063 215 T CA -0.670 61.463 62.100 0.054 0.000 1.010 215 T CB 1.618 70.552 68.868 0.110 0.000 1.214 215 T HN 0.935 nan 8.240 nan 0.000 0.533 216 E N -0.068 120.197 120.200 0.108 0.000 2.465 216 E HA 0.363 4.762 4.350 0.083 0.000 0.260 216 E C 0.579 177.257 176.600 0.130 0.000 0.980 216 E CA 0.036 56.532 56.400 0.161 0.000 0.927 216 E CB 0.237 29.996 29.700 0.098 0.000 0.934 216 E HN 0.752 nan 8.360 nan 0.000 0.459 217 G N 2.636 111.526 108.800 0.150 0.000 2.849 217 G HA2 0.026 4.036 3.960 0.083 0.000 0.174 217 G HA3 0.026 4.036 3.960 0.083 0.000 0.174 217 G C 0.375 175.324 174.900 0.081 0.000 1.370 217 G CA -0.158 45.006 45.100 0.108 0.000 1.040 217 G HN 0.631 nan 8.290 nan 0.000 0.582 218 K N -0.379 120.066 120.400 0.074 0.000 2.504 218 K HA 0.069 4.439 4.320 0.083 0.000 0.195 218 K C 0.395 177.028 176.600 0.055 0.000 1.036 218 K CA 1.055 57.376 56.287 0.056 0.000 0.984 218 K CB -0.309 32.221 32.500 0.052 0.000 0.788 218 K HN 0.475 nan 8.250 nan 0.000 0.488 219 N N -0.440 118.302 118.700 0.070 0.000 3.439 219 N HA 0.053 4.843 4.740 0.083 0.000 0.313 219 N C -0.573 174.967 175.510 0.051 0.000 1.598 219 N CA -0.928 52.160 53.050 0.064 0.000 0.830 219 N CB 0.557 39.098 38.487 0.090 0.000 1.849 219 N HN -0.101 nan 8.380 nan 0.000 0.598 220 E N -1.303 118.900 120.200 0.004 0.000 2.482 220 E HA 0.111 4.510 4.350 0.083 0.000 0.196 220 E C 0.112 176.553 176.600 -0.265 0.000 1.047 220 E CA 0.791 57.099 56.400 -0.153 0.000 0.869 220 E CB -0.192 29.348 29.700 -0.267 0.000 0.836 220 E HN 0.579 nan 8.360 nan 0.000 0.520 221 W N 0.819 122.135 121.300 0.027 0.000 3.127 221 W HA 0.431 5.139 4.660 0.080 0.000 0.248 221 W C 0.711 177.167 176.519 -0.104 0.000 1.058 221 W CA -0.018 57.348 57.345 0.035 0.000 1.783 221 W CB 0.008 29.529 29.460 0.101 0.000 1.030 221 W HN -0.141 nan 8.180 nan 0.000 0.653 222 A N 1.416 124.359 122.820 0.204 0.000 2.511 222 A HA 0.275 4.644 4.320 0.083 0.000 0.242 222 A C -1.049 176.579 177.584 0.075 0.000 1.069 222 A CA 0.258 52.348 52.037 0.088 0.000 0.763 222 A CB -0.363 18.716 19.000 0.133 0.000 1.001 222 A HN 0.068 nan 8.150 nan 0.000 0.498 223 F N 1.203 121.206 119.950 0.089 0.000 2.420 223 F HA 0.513 5.088 4.527 0.079 0.000 0.342 223 F C 0.768 176.564 175.800 -0.007 0.000 1.113 223 F CA -0.627 57.367 58.000 -0.010 0.000 1.059 223 F CB 1.245 40.170 39.000 -0.124 0.000 1.128 223 F HN 0.690 nan 8.300 nan 0.000 0.475 224 E N -0.259 120.047 120.200 0.177 0.000 2.423 224 E HA 0.565 4.964 4.350 0.083 0.000 0.269 224 E C -0.990 175.602 176.600 -0.014 0.000 0.948 224 E CA -1.098 55.346 56.400 0.074 0.000 0.802 224 E CB 2.433 32.172 29.700 0.066 0.000 1.339 224 E HN 0.533 nan 8.360 nan 0.000 0.445 225 T N -2.041 112.478 114.554 -0.058 0.000 2.829 225 T HA 0.287 4.687 4.350 0.083 0.000 0.280 225 T C 0.547 175.185 174.700 -0.102 0.000 0.999 225 T CA -0.708 61.303 62.100 -0.148 0.000 0.983 225 T CB 1.606 70.346 68.868 -0.213 0.000 0.968 225 T HN 0.218 nan 8.240 nan 0.000 0.446 226 S N 1.584 117.222 115.700 -0.103 0.000 2.402 226 S HA -0.093 4.427 4.470 0.083 0.000 0.229 226 S C 1.622 176.179 174.600 -0.072 0.000 1.021 226 S CA 1.337 59.503 58.200 -0.057 0.000 0.974 226 S CB -0.348 62.837 63.200 -0.025 0.000 0.800 226 S HN 0.982 nan 8.310 nan 0.000 0.484 227 D N 0.765 121.097 120.400 -0.114 0.000 2.349 227 D HA -0.023 4.666 4.640 0.083 0.000 0.224 227 D C 0.051 176.259 176.300 -0.153 0.000 1.029 227 D CA 0.118 54.046 54.000 -0.120 0.000 0.879 227 D CB -0.405 40.315 40.800 -0.133 0.000 0.906 227 D HN 0.042 nan 8.370 nan 0.000 0.528 228 K N 0.081 120.398 120.400 -0.137 0.000 3.077 228 K HA -0.152 4.218 4.320 0.083 0.000 0.264 228 K C -0.291 176.133 176.600 -0.293 0.000 1.008 228 K CA 0.405 56.606 56.287 -0.143 0.000 0.740 228 K CB -2.673 29.766 32.500 -0.102 0.000 1.273 228 K HN 0.213 nan 8.250 nan 0.000 0.477 229 S N 0.218 115.758 115.700 -0.267 0.000 2.566 229 S HA 0.188 4.708 4.470 0.083 0.000 0.280 229 S C 0.379 174.839 174.600 -0.233 0.000 1.343 229 S CA -0.090 57.918 58.200 -0.321 0.000 1.036 229 S CB 0.119 63.207 63.200 -0.186 0.000 0.866 229 S HN 0.174 nan 8.310 nan 0.000 0.526 230 F N 1.792 121.735 119.950 -0.012 0.000 2.411 230 F HA 0.452 5.026 4.527 0.078 0.000 0.355 230 F C 0.223 176.032 175.800 0.015 0.000 1.117 230 F CA -1.028 56.971 58.000 -0.002 0.000 1.139 230 F CB 0.261 39.259 39.000 -0.003 0.000 1.120 230 F HN 0.066 nan 8.300 nan 0.000 0.493 231 V N 2.692 122.737 119.914 0.217 0.000 2.656 231 V HA 0.866 5.036 4.120 0.083 0.000 0.307 231 V C -0.284 175.910 176.094 0.167 0.000 1.051 231 V CA -1.044 61.363 62.300 0.178 0.000 0.893 231 V CB 1.589 33.519 31.823 0.178 0.000 0.999 231 V HN 0.893 nan 8.190 nan 0.000 0.426 232 A N 3.602 126.507 122.820 0.143 0.000 2.365 232 A HA 0.829 5.199 4.320 0.083 0.000 0.318 232 A C -0.802 176.788 177.584 0.010 0.000 1.091 232 A CA -0.609 51.472 52.037 0.073 0.000 0.763 232 A CB 1.923 20.948 19.000 0.041 0.000 1.248 232 A HN 0.756 nan 8.150 nan 0.000 0.442 233 Q N 1.723 121.458 119.800 -0.107 0.000 2.342 233 Q HA 0.613 5.003 4.340 0.083 0.000 0.267 233 Q C -1.760 174.100 176.000 -0.235 0.000 1.038 233 Q CA -0.625 54.952 55.803 -0.376 0.000 0.832 233 Q CB 1.399 29.732 28.738 -0.675 0.000 1.323 233 Q HN 0.634 nan 8.270 nan 0.000 0.448 234 I N 2.844 123.270 120.570 -0.241 0.000 2.466 234 I HA 0.386 4.606 4.170 0.083 0.000 0.289 234 I C -0.623 175.312 176.117 -0.305 0.000 1.026 234 I CA -0.351 60.795 61.300 -0.257 0.000 1.078 234 I CB 1.832 39.719 38.000 -0.188 0.000 1.249 234 I HN 0.763 nan 8.210 nan 0.000 0.429 235 E N 6.072 126.018 120.200 -0.423 0.000 2.272 235 E HA 0.473 4.873 4.350 0.083 0.000 0.269 235 E C -1.526 174.731 176.600 -0.572 0.000 0.877 235 E CA -0.460 55.750 56.400 -0.317 0.000 0.755 235 E CB 1.941 31.545 29.700 -0.160 0.000 1.192 235 E HN 0.553 nan 8.360 nan 0.000 0.422 236 H N 1.408 120.398 119.070 -0.132 0.000 2.928 236 H HA 0.314 4.909 4.556 0.066 0.000 0.371 236 H C -0.879 174.482 175.328 0.054 0.000 1.186 236 H CA -0.665 55.339 56.048 -0.074 0.000 1.134 236 H CB 2.347 32.034 29.762 -0.125 0.000 1.824 236 H HN 0.410 nan 8.280 nan 0.000 0.554 237 T N 2.298 116.957 114.554 0.176 0.000 2.771 237 T HA 0.382 4.782 4.350 0.083 0.000 0.291 237 T C -0.010 174.762 174.700 0.119 0.000 0.954 237 T CA -0.495 61.667 62.100 0.103 0.000 1.045 237 T CB 0.450 69.356 68.868 0.063 0.000 0.917 237 T HN 0.152 nan 8.240 nan 0.000 0.484 238 V N 5.106 125.074 119.914 0.090 0.000 2.588 238 V HA 0.511 4.681 4.120 0.083 0.000 0.304 238 V C -0.298 175.818 176.094 0.036 0.000 1.042 238 V CA -0.911 61.436 62.300 0.078 0.000 0.877 238 V CB 1.909 33.785 31.823 0.089 0.000 0.996 238 V HN 0.786 nan 8.190 nan 0.000 0.425 239 I N 4.090 124.675 120.570 0.025 0.000 2.354 239 I HA 0.405 4.625 4.170 0.083 0.000 0.292 239 I C -0.297 175.823 176.117 0.006 0.000 0.989 239 I CA -0.920 60.388 61.300 0.014 0.000 1.188 239 I CB 1.937 39.943 38.000 0.010 0.000 1.342 239 I HN 0.269 nan 8.210 nan 0.000 0.457 240 V N 5.359 125.275 119.914 0.003 0.000 2.427 240 V HA 0.266 4.436 4.120 0.083 0.000 0.268 240 V C 0.583 176.676 176.094 -0.002 0.000 1.046 240 V CA -0.075 62.224 62.300 -0.003 0.000 0.970 240 V CB 0.746 32.568 31.823 -0.002 0.000 1.001 240 V HN 0.916 nan 8.190 nan 0.000 0.476 241 T N 1.701 116.252 114.554 -0.005 0.000 2.916 241 T HA 0.491 4.890 4.350 0.083 0.000 0.292 241 T C 0.675 175.371 174.700 -0.006 0.000 1.064 241 T CA -0.845 61.252 62.100 -0.005 0.000 1.011 241 T CB 1.979 70.843 68.868 -0.006 0.000 1.152 241 T HN 0.291 nan 8.240 nan 0.000 0.510 242 K N 0.420 120.817 120.400 -0.005 0.000 2.152 242 K HA -0.031 4.339 4.320 0.083 0.000 0.206 242 K C 1.134 177.730 176.600 -0.007 0.000 1.048 242 K CA 1.924 58.207 56.287 -0.006 0.000 0.933 242 K CB -0.516 31.981 32.500 -0.005 0.000 0.721 242 K HN 0.759 nan 8.250 nan 0.000 0.447 243 D N -0.962 119.433 120.400 -0.008 0.000 2.340 243 D HA 0.213 4.903 4.640 0.083 0.000 0.220 243 D C 0.336 176.630 176.300 -0.010 0.000 1.039 243 D CA 0.622 54.617 54.000 -0.009 0.000 0.866 243 D CB 0.683 41.478 40.800 -0.009 0.000 0.913 243 D HN 0.291 nan 8.370 nan 0.000 0.523 244 G N 0.752 109.545 108.800 -0.011 0.000 2.440 244 G HA2 -0.050 3.959 3.960 0.083 0.000 0.684 244 G HA3 -0.050 3.959 3.960 0.083 0.000 0.684 244 G C -3.015 171.877 174.900 -0.014 0.000 1.309 244 G CA -1.309 43.782 45.100 -0.014 0.000 0.931 244 G HN -0.138 nan 8.290 nan 0.000 0.612 245 P HA 0.426 nan 4.420 nan 0.000 0.271 245 P C -0.166 177.130 177.300 -0.006 0.000 1.216 245 P CA 0.102 63.194 63.100 -0.013 0.000 0.771 245 P CB 0.716 32.401 31.700 -0.025 0.000 0.864 246 I N 3.631 124.202 120.570 0.001 0.000 2.339 246 I HA 0.201 4.420 4.170 0.083 0.000 0.290 246 I C 0.016 176.141 176.117 0.012 0.000 0.994 246 I CA -0.994 60.307 61.300 0.001 0.000 1.191 246 I CB 1.215 39.215 38.000 -0.001 0.000 1.343 246 I HN 0.071 nan 8.210 nan 0.000 0.458 247 L N 6.050 127.274 121.223 0.001 0.000 2.257 247 L HA 0.224 4.614 4.340 0.083 0.000 0.290 247 L C 1.459 178.332 176.870 0.006 0.000 1.044 247 L CA 0.110 54.951 54.840 0.001 0.000 0.810 247 L CB 1.226 43.226 42.059 -0.098 0.000 1.193 247 L HN 0.683 nan 8.230 nan 0.000 0.425 248 T N -3.065 111.511 114.554 0.037 0.000 3.055 248 T HA -0.080 4.320 4.350 0.083 0.000 0.265 248 T C 1.103 175.837 174.700 0.056 0.000 1.111 248 T CA 1.042 63.166 62.100 0.041 0.000 1.118 248 T CB -0.295 68.599 68.868 0.044 0.000 0.909 248 T HN 0.598 nan 8.240 nan 0.000 0.501 249 T N -1.886 112.717 114.554 0.083 0.000 3.129 249 T HA 0.375 4.775 4.350 0.083 0.000 0.267 249 T C 0.086 174.867 174.700 0.135 0.000 1.018 249 T CA -0.686 61.485 62.100 0.119 0.000 0.903 249 T CB 0.021 68.999 68.868 0.183 0.000 1.067 249 T HN 0.340 nan 8.240 nan 0.000 0.549 250 K N 1.284 121.680 120.400 -0.007 0.000 2.235 250 K HA 0.662 5.031 4.320 0.083 0.000 0.266 250 K C -0.730 175.863 176.600 -0.012 0.000 0.980 250 K CA -0.892 55.349 56.287 -0.076 0.000 0.849 250 K CB 0.830 33.171 32.500 -0.265 0.000 1.098 250 K HN 0.205 nan 8.250 nan 0.000 0.445 251 I N 0.000 120.574 120.570 0.007 0.000 2.984 251 I HA 0.000 4.220 4.170 0.083 0.000 0.288 251 I CA 0.000 61.323 61.300 0.039 0.000 1.566 251 I CB 0.000 38.029 38.000 0.048 0.000 1.214 251 I HN 0.000 nan 8.210 nan 0.000 0.494