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 3ntm_1_A DATA FIRST_RESID 6 DATA SEQUENCE RVRKNVLHLT DTEKRDFVRT VLILKEKGIY DRYIAWHGAA GKFHTPPGSD DATA SEQUENCE RNAAHMSSAF LPWHREYLLR FERDLQSINP EVTLPYWEWE TDAXXXXPSQ DATA SEQUENCE SQIWSADFMG GNGNPIKDFI VDTGPFAAGR WTTIDEQGNP SGGLKRNFGA DATA SEQUENCE TKEAPTLPTR DDVLNALKIT QYDTPPWDMT SQNSFRNQLE GFINGPQLHN DATA SEQUENCE RVHRWVGGQM GVVPTAPNDP VFFLHHANVD RIWAVWQIIH RNQNYQPMKN DATA SEQUENCE GPFGQNFRDP MYPWNTTPED VMNHRKLGYV YDI 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.334 176.300 0.057 0.000 0.893 6 R CA 0.000 56.149 56.100 0.082 0.000 0.921 6 R CB 0.000 30.360 30.300 0.100 0.000 0.687 7 V N -0.293 119.656 119.914 0.059 0.000 2.876 7 V HA 0.708 4.844 4.120 0.026 0.000 0.312 7 V C -0.964 175.170 176.094 0.067 0.000 1.085 7 V CA -1.055 61.286 62.300 0.068 0.000 0.945 7 V CB 2.040 33.912 31.823 0.081 0.000 1.017 7 V HN 0.153 nan 8.190 nan 0.000 0.428 8 R N 3.499 124.024 120.500 0.041 0.000 2.242 8 R HA 0.474 4.830 4.340 0.026 0.000 0.334 8 R C -0.138 176.353 176.300 0.319 0.000 1.071 8 R CA 0.035 56.201 56.100 0.110 0.000 0.922 8 R CB 0.581 30.816 30.300 -0.108 0.000 1.023 8 R HN 0.755 nan 8.270 nan 0.000 0.458 9 K N 1.753 122.271 120.400 0.197 0.000 2.166 9 K HA 0.211 4.547 4.320 0.026 0.000 0.245 9 K C -0.196 176.176 176.600 -0.380 0.000 0.967 9 K CA -1.147 55.185 56.287 0.076 0.000 0.863 9 K CB 0.982 33.493 32.500 0.018 0.000 1.107 9 K HN 0.365 nan 8.250 nan 0.000 0.436 10 N N 1.407 119.732 118.700 -0.626 0.000 2.365 10 N HA -0.081 4.675 4.740 0.026 0.000 0.265 10 N C 0.891 176.052 175.510 -0.582 0.000 1.288 10 N CA 0.262 52.684 53.050 -1.047 0.000 0.869 10 N CB 0.777 38.736 38.487 -0.878 0.000 1.071 10 N HN 0.348 nan 8.380 nan 0.000 0.480 11 V N 5.008 124.592 119.914 -0.551 0.000 2.546 11 V HA -0.229 3.906 4.120 0.026 0.000 0.254 11 V C 2.094 178.036 176.094 -0.253 0.000 1.076 11 V CA 1.364 63.480 62.300 -0.306 0.000 1.087 11 V CB -0.333 31.386 31.823 -0.174 0.000 0.674 11 V HN 0.646 nan 8.190 nan 0.000 0.470 12 L N -1.148 119.961 121.223 -0.190 0.000 2.552 12 L HA -0.028 4.327 4.340 0.026 0.000 0.227 12 L C 1.957 178.886 176.870 0.099 0.000 1.146 12 L CA 0.962 55.770 54.840 -0.054 0.000 0.858 12 L CB -0.532 41.535 42.059 0.013 0.000 0.969 12 L HN 0.482 nan 8.230 nan 0.000 0.451 13 H N -0.906 118.067 119.070 -0.162 0.000 2.586 13 H HA 0.245 4.821 4.556 0.033 0.000 0.273 13 H C 0.551 175.812 175.328 -0.112 0.000 0.997 13 H CA -0.580 55.399 56.048 -0.114 0.000 1.177 13 H CB 0.697 30.406 29.762 -0.089 0.000 1.471 13 H HN 0.189 nan 8.280 nan 0.000 0.538 14 L N 2.135 123.335 121.223 -0.039 0.000 2.439 14 L HA 0.065 4.420 4.340 0.026 0.000 0.269 14 L C 1.147 177.967 176.870 -0.082 0.000 1.179 14 L CA -0.361 54.434 54.840 -0.075 0.000 0.828 14 L CB 0.719 42.691 42.059 -0.146 0.000 1.106 14 L HN 0.177 nan 8.230 nan 0.000 0.467 15 T N -2.716 111.809 114.554 -0.049 0.000 2.828 15 T HA 0.061 4.426 4.350 0.026 0.000 0.290 15 T C 0.566 175.237 174.700 -0.048 0.000 1.019 15 T CA -0.636 61.438 62.100 -0.043 0.000 1.031 15 T CB 0.970 69.828 68.868 -0.017 0.000 1.001 15 T HN 0.567 nan 8.240 nan 0.000 0.531 16 D N 0.107 120.485 120.400 -0.037 0.000 2.312 16 D HA 0.021 4.676 4.640 0.026 0.000 0.211 16 D C 1.952 178.259 176.300 0.011 0.000 0.964 16 D CA 1.032 55.017 54.000 -0.025 0.000 0.877 16 D CB -0.107 40.683 40.800 -0.017 0.000 0.924 16 D HN 0.727 nan 8.370 nan 0.000 0.515 17 T N -0.646 113.917 114.554 0.016 0.000 2.809 17 T HA -0.052 4.313 4.350 0.026 0.000 0.260 17 T C 1.710 176.448 174.700 0.064 0.000 1.039 17 T CA 0.641 62.763 62.100 0.036 0.000 1.141 17 T CB -0.233 68.651 68.868 0.027 0.000 0.869 17 T HN 0.178 nan 8.240 nan 0.000 0.437 18 E N 1.425 121.657 120.200 0.054 0.000 2.085 18 E HA -0.146 4.219 4.350 0.026 0.000 0.194 18 E C 2.306 179.003 176.600 0.162 0.000 0.994 18 E CA 1.071 57.524 56.400 0.088 0.000 0.801 18 E CB -0.115 29.614 29.700 0.047 0.000 0.743 18 E HN 0.455 nan 8.360 nan 0.000 0.453 19 K N 0.445 120.909 120.400 0.106 0.000 2.032 19 K HA -0.161 4.175 4.320 0.026 0.000 0.209 19 K C 2.309 179.155 176.600 0.411 0.000 1.048 19 K CA 1.009 57.438 56.287 0.237 0.000 0.927 19 K CB -0.129 32.314 32.500 -0.094 0.000 0.712 19 K HN -0.009 nan 8.250 nan 0.000 0.441 20 R N 1.181 121.816 120.500 0.226 0.000 2.066 20 R HA -0.149 4.207 4.340 0.026 0.000 0.232 20 R C 1.263 177.660 176.300 0.162 0.000 1.131 20 R CA 1.885 58.091 56.100 0.176 0.000 0.955 20 R CB -0.142 30.216 30.300 0.097 0.000 0.851 20 R HN 0.167 nan 8.270 nan 0.000 0.432 21 D N 0.002 120.495 120.400 0.155 0.000 2.178 21 D HA -0.165 4.491 4.640 0.026 0.000 0.201 21 D C 1.541 177.935 176.300 0.156 0.000 0.980 21 D CA 0.799 54.872 54.000 0.122 0.000 0.842 21 D CB -0.366 40.494 40.800 0.101 0.000 0.948 21 D HN 0.184 nan 8.370 nan 0.000 0.472 22 F N 1.729 121.755 119.950 0.126 0.000 2.051 22 F HA -0.243 4.302 4.527 0.029 0.000 0.296 22 F C 2.257 178.131 175.800 0.124 0.000 1.122 22 F CA 1.176 59.263 58.000 0.145 0.000 1.201 22 F CB -0.545 38.603 39.000 0.246 0.000 0.978 22 F HN -0.216 nan 8.300 nan 0.000 0.472 23 V N 0.793 120.810 119.914 0.171 0.000 2.282 23 V HA -0.369 3.767 4.120 0.026 0.000 0.249 23 V C 2.546 178.606 176.094 -0.057 0.000 1.057 23 V CA 2.371 64.684 62.300 0.021 0.000 1.032 23 V CB -0.830 31.021 31.823 0.046 0.000 0.645 23 V HN 0.279 nan 8.190 nan 0.000 0.447 24 R N 0.353 120.844 120.500 -0.016 0.000 2.112 24 R HA -0.186 4.170 4.340 0.026 0.000 0.242 24 R C 2.401 178.671 176.300 -0.049 0.000 1.137 24 R CA 2.670 58.756 56.100 -0.023 0.000 0.944 24 R CB -1.257 29.044 30.300 0.001 0.000 0.857 24 R HN 0.619 nan 8.270 nan 0.000 0.435 25 T N -0.117 114.380 114.554 -0.094 0.000 2.674 25 T HA -0.134 4.232 4.350 0.026 0.000 0.265 25 T C 1.908 176.522 174.700 -0.144 0.000 1.039 25 T CA 1.646 63.666 62.100 -0.132 0.000 1.150 25 T CB -0.540 68.222 68.868 -0.177 0.000 0.864 25 T HN 0.028 nan 8.240 nan 0.000 0.427 26 V N 1.784 121.567 119.914 -0.217 0.000 2.277 26 V HA -0.220 3.916 4.120 0.026 0.000 0.253 26 V C 2.517 178.686 176.094 0.125 0.000 1.067 26 V CA 1.756 64.029 62.300 -0.045 0.000 1.047 26 V CB -0.800 31.013 31.823 -0.017 0.000 0.649 26 V HN 0.441 nan 8.190 nan 0.000 0.447 27 L N -1.168 120.132 121.223 0.128 0.000 2.201 27 L HA -0.109 4.247 4.340 0.026 0.000 0.212 27 L C 2.247 179.161 176.870 0.073 0.000 1.105 27 L CA 1.193 56.142 54.840 0.182 0.000 0.775 27 L CB -0.340 41.792 42.059 0.121 0.000 0.913 27 L HN 0.322 nan 8.230 nan 0.000 0.440 28 I N -0.963 119.620 120.570 0.020 0.000 2.233 28 I HA -0.273 3.913 4.170 0.026 0.000 0.243 28 I C 2.331 178.446 176.117 -0.004 0.000 1.093 28 I CA 0.759 62.055 61.300 -0.005 0.000 1.380 28 I CB -0.138 37.844 38.000 -0.030 0.000 1.067 28 I HN 0.175 nan 8.210 nan 0.000 0.413 29 L N 1.136 122.355 121.223 -0.007 0.000 2.189 29 L HA -0.232 4.123 4.340 0.026 0.000 0.214 29 L C 2.323 179.246 176.870 0.088 0.000 1.097 29 L CA 1.829 56.676 54.840 0.011 0.000 0.764 29 L CB -0.714 41.328 42.059 -0.028 0.000 0.900 29 L HN 0.121 nan 8.230 nan 0.000 0.436 30 K N -0.733 119.707 120.400 0.067 0.000 2.098 30 K HA -0.092 4.244 4.320 0.026 0.000 0.203 30 K C 2.076 178.645 176.600 -0.052 0.000 1.051 30 K CA 1.010 57.278 56.287 -0.032 0.000 0.957 30 K CB -0.192 32.194 32.500 -0.189 0.000 0.738 30 K HN 0.185 nan 8.250 nan 0.000 0.447 31 E N 1.025 121.208 120.200 -0.028 0.000 2.049 31 E HA -0.219 4.146 4.350 0.026 0.000 0.198 31 E C 1.607 178.193 176.600 -0.023 0.000 1.007 31 E CA 1.520 57.903 56.400 -0.028 0.000 0.809 31 E CB 0.030 29.721 29.700 -0.015 0.000 0.749 31 E HN 0.290 nan 8.360 nan 0.000 0.450 32 K N -1.248 119.144 120.400 -0.013 0.000 2.362 32 K HA -0.078 4.258 4.320 0.026 0.000 0.200 32 K C 1.294 177.887 176.600 -0.012 0.000 1.046 32 K CA 0.658 56.937 56.287 -0.013 0.000 0.952 32 K CB 0.061 32.552 32.500 -0.014 0.000 0.753 32 K HN 0.341 nan 8.250 nan 0.000 0.466 33 G N 0.726 109.525 108.800 -0.003 0.000 2.157 33 G HA2 -0.251 3.724 3.960 0.026 0.000 0.239 33 G HA3 -0.251 3.724 3.960 0.026 0.000 0.239 33 G C 0.753 175.663 174.900 0.017 0.000 0.982 33 G CA 0.094 45.192 45.100 -0.002 0.000 0.650 33 G HN 0.240 nan 8.290 nan 0.000 0.527 34 I N -0.717 119.882 120.570 0.048 0.000 2.480 34 I HA 0.053 4.239 4.170 0.026 0.000 0.251 34 I C 2.182 178.424 176.117 0.207 0.000 1.124 34 I CA 1.099 62.444 61.300 0.074 0.000 1.444 34 I CB -0.215 37.821 38.000 0.060 0.000 1.098 34 I HN 0.314 nan 8.210 nan 0.000 0.428 35 Y N 1.510 121.874 120.300 0.106 0.000 2.274 35 Y HA -0.300 4.266 4.550 0.026 0.000 0.290 35 Y C 2.195 178.230 175.900 0.225 0.000 1.145 35 Y CA 1.614 59.835 58.100 0.203 0.000 1.203 35 Y CB -0.035 38.502 38.460 0.128 0.000 0.984 35 Y HN 0.199 nan 8.280 nan 0.000 0.533 36 D N -0.289 120.283 120.400 0.286 0.000 2.178 36 D HA -0.145 4.511 4.640 0.026 0.000 0.202 36 D C 2.091 178.423 176.300 0.053 0.000 0.974 36 D CA 0.973 55.076 54.000 0.172 0.000 0.841 36 D CB -0.069 40.772 40.800 0.069 0.000 0.953 36 D HN 0.437 nan 8.370 nan 0.000 0.478 37 R N -0.162 120.287 120.500 -0.084 0.000 2.103 37 R HA -0.191 4.165 4.340 0.026 0.000 0.242 37 R C 2.337 178.399 176.300 -0.397 0.000 1.142 37 R CA 1.299 57.131 56.100 -0.448 0.000 0.960 37 R CB -0.380 29.489 30.300 -0.718 0.000 0.858 37 R HN 0.344 nan 8.270 nan 0.000 0.439 38 Y N 0.477 120.757 120.300 -0.032 0.000 2.163 38 Y HA -0.136 4.429 4.550 0.026 0.000 0.288 38 Y C 2.269 178.452 175.900 0.471 0.000 1.136 38 Y CA 1.157 59.474 58.100 0.361 0.000 1.147 38 Y CB -0.270 38.290 38.460 0.167 0.000 0.987 38 Y HN -0.039 nan 8.280 nan 0.000 0.509 39 I N -0.098 120.707 120.570 0.391 0.000 2.118 39 I HA -0.413 3.773 4.170 0.026 0.000 0.241 39 I C 2.621 178.920 176.117 0.302 0.000 1.070 39 I CA 1.538 63.026 61.300 0.313 0.000 1.327 39 I CB -0.744 37.419 38.000 0.273 0.000 1.034 39 I HN 0.222 nan 8.210 nan 0.000 0.405 40 A N -0.015 122.931 122.820 0.210 0.000 1.902 40 A HA -0.217 4.119 4.320 0.026 0.000 0.217 40 A C 2.108 179.850 177.584 0.263 0.000 1.181 40 A CA 1.261 53.396 52.037 0.164 0.000 0.623 40 A CB -0.937 18.092 19.000 0.048 0.000 0.818 40 A HN 0.540 nan 8.150 nan 0.000 0.443 41 W N -0.109 121.280 121.300 0.148 0.000 2.333 41 W HA -0.160 4.516 4.660 0.027 0.000 0.316 41 W C 2.411 179.028 176.519 0.164 0.000 1.215 41 W CA 1.366 58.768 57.345 0.095 0.000 1.278 41 W CB -1.323 28.233 29.460 0.160 0.000 1.154 41 W HN 0.640 nan 8.180 nan 0.000 0.486 42 H N -0.675 118.667 119.070 0.453 0.000 2.390 42 H HA -0.150 4.421 4.556 0.025 0.000 0.298 42 H C 2.120 177.482 175.328 0.058 0.000 1.106 42 H CA 2.072 58.202 56.048 0.137 0.000 1.297 42 H CB -0.487 29.275 29.762 -0.000 0.000 1.375 42 H HN 0.156 nan 8.280 nan 0.000 0.509 43 G N -0.110 108.797 108.800 0.178 0.000 2.394 43 G HA2 -0.165 3.811 3.960 0.026 0.000 0.215 43 G HA3 -0.165 3.811 3.960 0.026 0.000 0.215 43 G C 1.985 176.932 174.900 0.079 0.000 1.165 43 G CA 0.918 46.084 45.100 0.110 0.000 0.784 43 G HN 0.532 nan 8.290 nan 0.000 0.535 44 A N 1.455 124.360 122.820 0.143 0.000 1.884 44 A HA 0.083 4.419 4.320 0.026 0.000 0.219 44 A C 2.823 180.526 177.584 0.198 0.000 1.197 44 A CA 2.760 54.921 52.037 0.207 0.000 0.637 44 A CB -0.985 18.159 19.000 0.241 0.000 0.827 44 A HN 0.887 nan 8.150 nan 0.000 0.450 45 A N -0.903 121.942 122.820 0.042 0.000 1.969 45 A HA 0.172 4.508 4.320 0.026 0.000 0.218 45 A C 2.369 179.830 177.584 -0.205 0.000 1.169 45 A CA 1.801 53.789 52.037 -0.083 0.000 0.635 45 A CB -1.267 17.454 19.000 -0.465 0.000 0.810 45 A HN 0.828 nan 8.150 nan 0.000 0.445 46 G N -0.583 108.076 108.800 -0.234 0.000 2.471 46 G HA2 -0.154 3.822 3.960 0.026 0.000 0.219 46 G HA3 -0.154 3.822 3.960 0.026 0.000 0.219 46 G C 1.516 176.267 174.900 -0.248 0.000 1.125 46 G CA 0.871 45.860 45.100 -0.185 0.000 0.775 46 G HN 0.564 nan 8.290 nan 0.000 0.548 47 K N -0.787 119.536 120.400 -0.128 0.000 2.426 47 K HA 0.157 4.493 4.320 0.026 0.000 0.193 47 K C -0.319 176.200 176.600 -0.136 0.000 1.028 47 K CA -0.422 55.820 56.287 -0.074 0.000 1.047 47 K CB 0.188 32.720 32.500 0.053 0.000 0.821 47 K HN 0.273 nan 8.250 nan 0.000 0.513 48 F N 2.831 122.548 119.950 -0.389 0.000 2.351 48 F HA 0.150 4.692 4.527 0.025 0.000 0.362 48 F C -0.201 175.377 175.800 -0.369 0.000 1.131 48 F CA -0.772 56.991 58.000 -0.394 0.000 1.187 48 F CB 0.110 38.787 39.000 -0.537 0.000 1.434 48 F HN 0.012 nan 8.300 nan 0.000 0.553 49 H N 2.890 121.753 119.070 -0.346 0.000 2.502 49 H HA 0.286 4.858 4.556 0.026 0.000 0.327 49 H C 0.028 175.178 175.328 -0.297 0.000 1.099 49 H CA -0.190 55.722 56.048 -0.228 0.000 1.323 49 H CB 1.521 31.188 29.762 -0.158 0.000 1.450 49 H HN 0.451 nan 8.280 nan 0.000 0.502 50 T N 2.021 116.553 114.554 -0.036 0.000 2.963 50 T HA 0.303 4.669 4.350 0.026 0.000 0.343 50 T C -2.675 172.040 174.700 0.025 0.000 1.146 50 T CA -1.839 60.247 62.100 -0.024 0.000 1.016 50 T CB 1.573 70.472 68.868 0.052 0.000 1.046 50 T HN 0.334 nan 8.240 nan 0.000 0.496 51 P HA 0.482 nan 4.420 nan 0.000 0.284 51 P C -2.895 174.360 177.300 -0.074 0.000 1.292 51 P CA -2.248 60.826 63.100 -0.044 0.000 0.800 51 P CB -0.328 31.361 31.700 -0.018 0.000 1.188 52 P HA 0.070 nan 4.420 nan 0.000 0.264 52 P C 0.988 178.231 177.300 -0.095 0.000 1.183 52 P CA 1.746 64.781 63.100 -0.109 0.000 0.763 52 P CB -0.350 31.279 31.700 -0.119 0.000 0.807 53 G N 1.578 110.294 108.800 -0.139 0.000 2.254 53 G HA2 -0.245 3.731 3.960 0.026 0.000 0.225 53 G HA3 -0.245 3.731 3.960 0.026 0.000 0.225 53 G C 0.617 175.413 174.900 -0.175 0.000 1.003 53 G CA 0.187 45.189 45.100 -0.163 0.000 0.622 53 G HN 0.740 nan 8.290 nan 0.000 0.507 54 S N 0.317 115.947 115.700 -0.116 0.000 2.585 54 S HA 0.394 4.880 4.470 0.026 0.000 0.273 54 S C 1.422 175.973 174.600 -0.082 0.000 1.339 54 S CA 0.617 58.773 58.200 -0.073 0.000 1.028 54 S CB 0.982 64.176 63.200 -0.011 0.000 0.906 54 S HN 0.259 nan 8.310 nan 0.000 0.528 55 D N 2.070 122.434 120.400 -0.060 0.000 2.133 55 D HA -0.122 4.534 4.640 0.026 0.000 0.192 55 D C 0.564 176.917 176.300 0.088 0.000 1.001 55 D CA 1.310 55.292 54.000 -0.031 0.000 0.844 55 D CB -0.042 40.703 40.800 -0.092 0.000 0.944 55 D HN 0.560 nan 8.370 nan 0.000 0.447 56 R N 1.087 121.627 120.500 0.066 0.000 2.643 56 R HA 0.177 4.533 4.340 0.026 0.000 0.270 56 R C 0.774 177.136 176.300 0.104 0.000 1.061 56 R CA 0.086 56.226 56.100 0.067 0.000 1.107 56 R CB 0.324 30.654 30.300 0.051 0.000 0.999 56 R HN 0.329 nan 8.270 nan 0.000 0.460 57 N N 0.539 119.240 118.700 0.001 0.000 2.966 57 N HA 0.239 4.995 4.740 0.026 0.000 0.314 57 N C 0.022 175.498 175.510 -0.057 0.000 1.397 57 N CA -0.667 52.303 53.050 -0.133 0.000 0.776 57 N CB 1.251 39.528 38.487 -0.351 0.000 1.576 57 N HN 0.419 nan 8.380 nan 0.000 0.592 58 A N -0.849 121.951 122.820 -0.033 0.000 2.121 58 A HA 0.202 4.538 4.320 0.026 0.000 0.218 58 A C 1.553 178.963 177.584 -0.291 0.000 1.154 58 A CA 1.782 53.822 52.037 0.006 0.000 0.679 58 A CB -0.704 18.388 19.000 0.155 0.000 0.795 58 A HN 0.793 nan 8.150 nan 0.000 0.458 59 A N -1.959 120.462 122.820 -0.664 0.000 2.427 59 A HA 0.499 4.835 4.320 0.026 0.000 0.225 59 A C 0.341 177.541 177.584 -0.640 0.000 1.257 59 A CA 0.005 51.333 52.037 -1.183 0.000 0.985 59 A CB 0.276 17.715 19.000 -2.601 0.000 1.136 59 A HN 0.571 nan 8.150 nan 0.000 0.538 60 H N -2.968 116.115 119.070 0.022 0.000 2.985 60 H HA 0.587 5.158 4.556 0.025 0.000 0.360 60 H C 0.117 175.470 175.328 0.042 0.000 1.221 60 H CA -0.848 55.285 56.048 0.142 0.000 1.121 60 H CB 0.886 30.713 29.762 0.109 0.000 1.854 60 H HN 0.057 nan 8.280 nan 0.000 0.551 61 M N -0.295 119.385 119.600 0.134 0.000 2.818 61 M HA -0.248 4.248 4.480 0.026 0.000 0.194 61 M C -0.234 176.021 176.300 -0.075 0.000 0.586 61 M CA 1.011 56.244 55.300 -0.111 0.000 0.664 61 M CB -1.633 30.849 32.600 -0.196 0.000 2.418 61 M HN 0.500 nan 8.290 nan 0.000 0.517 62 S N -1.893 113.832 115.700 0.040 0.000 2.661 62 S HA 0.543 5.029 4.470 0.026 0.000 0.268 62 S C 0.753 175.447 174.600 0.157 0.000 1.162 62 S CA -0.025 58.229 58.200 0.091 0.000 0.817 62 S CB 1.388 64.656 63.200 0.113 0.000 1.141 62 S HN 0.239 nan 8.310 nan 0.000 0.477 63 S N 1.408 117.218 115.700 0.184 0.000 2.374 63 S HA -0.128 4.358 4.470 0.026 0.000 0.227 63 S C 2.018 176.851 174.600 0.390 0.000 1.037 63 S CA 1.578 59.913 58.200 0.226 0.000 1.024 63 S CB -0.851 62.426 63.200 0.127 0.000 0.861 63 S HN 0.971 nan 8.310 nan 0.000 0.456 64 A N 1.200 124.236 122.820 0.360 0.000 2.186 64 A HA -0.047 4.288 4.320 0.026 0.000 0.219 64 A C 1.659 179.461 177.584 0.364 0.000 1.159 64 A CA 1.055 53.314 52.037 0.370 0.000 0.680 64 A CB -0.978 18.183 19.000 0.268 0.000 0.787 64 A HN 0.457 nan 8.150 nan 0.000 0.467 65 F N 0.743 120.800 119.950 0.179 0.000 2.048 65 F HA -0.304 4.236 4.527 0.022 0.000 0.296 65 F C 1.794 177.777 175.800 0.305 0.000 1.109 65 F CA 2.319 60.429 58.000 0.184 0.000 1.214 65 F CB -0.523 38.519 39.000 0.070 0.000 0.963 65 F HN 0.210 nan 8.300 nan 0.000 0.491 66 L N 0.303 121.422 121.223 -0.174 0.000 2.044 66 L HA -0.092 4.264 4.340 0.026 0.000 0.205 66 L C -0.323 176.565 176.870 0.030 0.000 1.075 66 L CA 1.208 55.762 54.840 -0.476 0.000 0.747 66 L CB -2.188 39.220 42.059 -1.084 0.000 0.903 66 L HN 0.137 nan 8.230 nan 0.000 0.435 67 P HA -0.244 nan 4.420 nan 0.000 0.215 67 P C 1.380 178.865 177.300 0.308 0.000 1.153 67 P CA 1.538 64.871 63.100 0.390 0.000 0.853 67 P CB -0.140 31.701 31.700 0.236 0.000 0.788 68 W N 0.950 122.325 121.300 0.125 0.000 2.315 68 W HA -0.237 4.436 4.660 0.021 0.000 0.323 68 W C 2.446 179.035 176.519 0.116 0.000 1.233 68 W CA 1.980 59.396 57.345 0.118 0.000 1.267 68 W CB -1.003 28.421 29.460 -0.060 0.000 1.160 68 W HN 0.074 nan 8.180 nan 0.000 0.474 69 H N -1.097 118.323 119.070 0.583 0.000 2.495 69 H HA -0.033 4.539 4.556 0.027 0.000 0.287 69 H C 2.110 177.680 175.328 0.403 0.000 1.033 69 H CA 1.714 58.070 56.048 0.513 0.000 1.307 69 H CB -0.274 29.594 29.762 0.177 0.000 1.401 69 H HN 0.152 nan 8.280 nan 0.000 0.555 70 R N 0.843 121.609 120.500 0.444 0.000 2.062 70 R HA -0.162 4.194 4.340 0.026 0.000 0.231 70 R C 2.112 178.538 176.300 0.210 0.000 1.136 70 R CA 1.703 58.039 56.100 0.394 0.000 0.948 70 R CB 0.051 30.653 30.300 0.502 0.000 0.845 70 R HN 0.248 nan 8.270 nan 0.000 0.430 71 E N -0.314 119.911 120.200 0.041 0.000 2.118 71 E HA -0.245 4.121 4.350 0.026 0.000 0.195 71 E C 1.680 178.062 176.600 -0.364 0.000 0.992 71 E CA 1.429 57.662 56.400 -0.277 0.000 0.804 71 E CB -0.472 28.884 29.700 -0.573 0.000 0.741 71 E HN 0.479 nan 8.360 nan 0.000 0.458 72 Y N 0.666 120.786 120.300 -0.300 0.000 2.097 72 Y HA -0.166 4.398 4.550 0.023 0.000 0.282 72 Y C 1.901 177.984 175.900 0.305 0.000 1.152 72 Y CA 2.074 60.192 58.100 0.030 0.000 1.136 72 Y CB -0.296 38.334 38.460 0.284 0.000 0.975 72 Y HN 0.073 nan 8.280 nan 0.000 0.498 73 L N -0.886 120.564 121.223 0.378 0.000 2.093 73 L HA -0.191 4.164 4.340 0.026 0.000 0.208 73 L C 2.353 179.322 176.870 0.165 0.000 1.085 73 L CA 0.959 55.994 54.840 0.326 0.000 0.755 73 L CB -0.753 41.515 42.059 0.348 0.000 0.904 73 L HN 0.319 nan 8.230 nan 0.000 0.435 74 L N 0.259 121.525 121.223 0.072 0.000 1.988 74 L HA -0.176 4.180 4.340 0.026 0.000 0.207 74 L C 2.740 179.606 176.870 -0.006 0.000 1.071 74 L CA 1.669 56.508 54.840 -0.003 0.000 0.744 74 L CB -0.545 41.516 42.059 0.004 0.000 0.893 74 L HN 0.050 nan 8.230 nan 0.000 0.433 75 R N -1.268 119.218 120.500 -0.023 0.000 2.134 75 R HA -0.274 4.081 4.340 0.026 0.000 0.248 75 R C 2.261 178.630 176.300 0.116 0.000 1.143 75 R CA 2.239 58.371 56.100 0.054 0.000 0.957 75 R CB -1.036 29.309 30.300 0.076 0.000 0.867 75 R HN 0.417 nan 8.270 nan 0.000 0.441 76 F N 1.635 121.524 119.950 -0.103 0.000 2.069 76 F HA -0.234 4.309 4.527 0.026 0.000 0.298 76 F C 2.482 178.095 175.800 -0.311 0.000 1.113 76 F CA 1.944 59.652 58.000 -0.487 0.000 1.214 76 F CB -0.284 38.302 39.000 -0.691 0.000 0.978 76 F HN 0.044 nan 8.300 nan 0.000 0.474 77 E N 0.019 120.183 120.200 -0.061 0.000 2.038 77 E HA -0.285 4.081 4.350 0.026 0.000 0.195 77 E C 2.435 178.940 176.600 -0.158 0.000 1.000 77 E CA 1.593 57.931 56.400 -0.103 0.000 0.803 77 E CB -0.191 29.474 29.700 -0.059 0.000 0.750 77 E HN 0.365 nan 8.360 nan 0.000 0.448 78 R N 0.310 120.745 120.500 -0.109 0.000 2.133 78 R HA -0.178 4.178 4.340 0.026 0.000 0.247 78 R C 2.004 178.229 176.300 -0.124 0.000 1.151 78 R CA 1.747 57.794 56.100 -0.088 0.000 0.971 78 R CB -0.151 30.118 30.300 -0.052 0.000 0.866 78 R HN 0.277 nan 8.270 nan 0.000 0.447 79 D N 0.275 120.561 120.400 -0.191 0.000 2.117 79 D HA -0.094 4.562 4.640 0.026 0.000 0.198 79 D C 1.953 178.082 176.300 -0.286 0.000 0.982 79 D CA 0.954 54.818 54.000 -0.226 0.000 0.828 79 D CB -0.120 40.531 40.800 -0.248 0.000 0.967 79 D HN 0.161 nan 8.370 nan 0.000 0.464 80 L N 0.344 121.323 121.223 -0.405 0.000 2.012 80 L HA -0.226 4.130 4.340 0.026 0.000 0.210 80 L C 2.520 179.290 176.870 -0.166 0.000 1.073 80 L CA 1.137 55.787 54.840 -0.316 0.000 0.748 80 L CB -0.470 41.403 42.059 -0.311 0.000 0.891 80 L HN -0.048 nan 8.230 nan 0.000 0.431 81 Q N -0.050 119.672 119.800 -0.130 0.000 2.152 81 Q HA -0.220 4.136 4.340 0.026 0.000 0.206 81 Q C 2.468 178.427 176.000 -0.068 0.000 0.985 81 Q CA 2.059 57.817 55.803 -0.075 0.000 0.863 81 Q CB -0.237 28.466 28.738 -0.059 0.000 0.904 81 Q HN 0.602 nan 8.270 nan 0.000 0.422 82 S N -1.119 114.531 115.700 -0.084 0.000 2.481 82 S HA -0.048 4.437 4.470 0.026 0.000 0.231 82 S C 1.609 176.172 174.600 -0.062 0.000 0.996 82 S CA 0.587 58.748 58.200 -0.065 0.000 0.942 82 S CB -0.068 63.094 63.200 -0.064 0.000 0.768 82 S HN 0.261 nan 8.310 nan 0.000 0.520 83 I N 1.479 122.002 120.570 -0.079 0.000 2.556 83 I HA 0.256 4.442 4.170 0.026 0.000 0.251 83 I C 0.613 176.700 176.117 -0.049 0.000 1.105 83 I CA 0.675 61.935 61.300 -0.067 0.000 1.436 83 I CB -1.207 36.740 38.000 -0.089 0.000 1.139 83 I HN 0.420 nan 8.210 nan 0.000 0.438 84 N N 1.660 120.330 118.700 -0.050 0.000 2.594 84 N HA 0.211 4.967 4.740 0.026 0.000 0.280 84 N C -2.320 173.179 175.510 -0.019 0.000 1.156 84 N CA -1.633 51.401 53.050 -0.026 0.000 0.831 84 N CB 1.792 40.270 38.487 -0.015 0.000 1.379 84 N HN -0.213 nan 8.380 nan 0.000 0.536 85 P HA -0.121 nan 4.420 nan 0.000 0.222 85 P C 0.376 177.679 177.300 0.005 0.000 1.147 85 P CA 1.147 64.241 63.100 -0.010 0.000 0.790 85 P CB 0.212 31.907 31.700 -0.009 0.000 0.780 86 E N -0.564 119.644 120.200 0.014 0.000 2.445 86 E HA 0.141 4.507 4.350 0.026 0.000 0.189 86 E C -0.178 176.450 176.600 0.046 0.000 1.069 86 E CA -0.144 56.272 56.400 0.027 0.000 0.871 86 E CB -0.084 29.632 29.700 0.026 0.000 0.991 86 E HN -0.035 nan 8.360 nan 0.000 0.481 87 V N 2.094 122.037 119.914 0.048 0.000 2.439 87 V HA 0.279 4.415 4.120 0.026 0.000 0.282 87 V C 0.327 176.474 176.094 0.088 0.000 1.039 87 V CA -0.211 62.144 62.300 0.092 0.000 0.913 87 V CB 1.379 33.259 31.823 0.095 0.000 0.983 87 V HN 0.406 nan 8.190 nan 0.000 0.460 88 T N 2.634 117.262 114.554 0.123 0.000 2.907 88 T HA 0.626 4.992 4.350 0.026 0.000 0.292 88 T C -0.682 174.120 174.700 0.171 0.000 1.043 88 T CA -0.840 61.319 62.100 0.099 0.000 1.003 88 T CB 1.592 70.492 68.868 0.055 0.000 1.084 88 T HN 0.370 nan 8.240 nan 0.000 0.483 89 L N 3.886 125.205 121.223 0.160 0.000 2.530 89 L HA 0.405 4.761 4.340 0.026 0.000 0.273 89 L C -2.393 174.578 176.870 0.168 0.000 1.141 89 L CA -1.384 53.606 54.840 0.249 0.000 0.905 89 L CB -0.261 41.953 42.059 0.258 0.000 1.202 89 L HN 0.520 nan 8.230 nan 0.000 0.473 90 P HA 0.344 nan 4.420 nan 0.000 0.281 90 P C -1.919 175.473 177.300 0.154 0.000 1.281 90 P CA -0.278 62.845 63.100 0.038 0.000 0.811 90 P CB 0.752 32.364 31.700 -0.146 0.000 1.154 91 Y N -2.580 117.773 120.300 0.088 0.000 2.477 91 Y HA 0.665 5.254 4.550 0.065 0.000 0.347 91 Y C -1.546 174.422 175.900 0.112 0.000 0.981 91 Y CA -1.525 56.641 58.100 0.110 0.000 1.033 91 Y CB 0.983 39.487 38.460 0.074 0.000 1.245 91 Y HN 0.377 nan 8.280 nan 0.000 0.455 92 W N 5.879 127.220 121.300 0.068 0.000 2.311 92 W HA 0.402 5.084 4.660 0.037 0.000 0.317 92 W C -0.396 176.052 176.519 -0.118 0.000 1.065 92 W CA -1.548 55.784 57.345 -0.021 0.000 1.364 92 W CB 1.045 30.554 29.460 0.082 0.000 1.233 92 W HN 0.851 nan 8.180 nan 0.000 0.409 93 E N 7.495 127.620 120.200 -0.125 0.000 1.972 93 E HA -0.040 4.326 4.350 0.026 0.000 0.292 93 E C 1.164 177.415 176.600 -0.583 0.000 1.193 93 E CA -0.327 55.825 56.400 -0.413 0.000 1.228 93 E CB -0.322 29.300 29.700 -0.129 0.000 1.167 93 E HN 0.722 nan 8.360 nan 0.000 0.479 94 W N 3.519 124.334 121.300 -0.808 0.000 2.387 94 W HA -0.206 4.482 4.660 0.047 0.000 0.272 94 W C 1.186 177.438 176.519 -0.444 0.000 1.224 94 W CA 0.838 57.628 57.345 -0.925 0.000 1.210 94 W CB -0.536 28.044 29.460 -1.468 0.000 1.125 94 W HN 0.439 nan 8.180 nan 0.000 0.572 95 E N 2.018 122.103 120.200 -0.191 0.000 2.204 95 E HA -0.204 4.162 4.350 0.026 0.000 0.195 95 E C 1.699 178.266 176.600 -0.056 0.000 0.990 95 E CA 2.140 58.514 56.400 -0.044 0.000 0.821 95 E CB -1.038 28.577 29.700 -0.141 0.000 0.750 95 E HN 0.329 nan 8.360 nan 0.000 0.477 96 T N -2.908 111.598 114.554 -0.081 0.000 3.069 96 T HA 0.113 4.478 4.350 0.026 0.000 0.252 96 T C 0.933 175.639 174.700 0.009 0.000 1.053 96 T CA 0.248 62.330 62.100 -0.030 0.000 0.964 96 T CB 0.341 69.193 68.868 -0.027 0.000 1.005 96 T HN -0.125 nan 8.240 nan 0.000 0.532 97 D N 1.709 122.119 120.400 0.016 0.000 2.301 97 D HA 0.423 5.079 4.640 0.026 0.000 0.206 97 D C 1.403 177.711 176.300 0.015 0.000 0.979 97 D CA 0.316 54.369 54.000 0.087 0.000 0.874 97 D CB -0.003 40.949 40.800 0.253 0.000 0.968 97 D HN 0.634 nan 8.370 nan 0.000 0.510 104 S N -0.349 115.553 115.700 0.337 0.000 2.503 104 S HA 0.017 4.503 4.470 0.026 0.000 0.217 104 S C 0.841 175.659 174.600 0.363 0.000 0.999 104 S CA 0.220 58.617 58.200 0.329 0.000 0.914 104 S CB -0.155 63.215 63.200 0.283 0.000 0.782 104 S HN 0.110 nan 8.310 nan 0.000 0.520 105 Q N 2.567 122.526 119.800 0.265 0.000 2.580 105 Q HA 0.209 4.565 4.340 0.026 0.000 0.232 105 Q C -0.531 175.613 176.000 0.239 0.000 1.326 105 Q CA 0.158 56.093 55.803 0.220 0.000 0.887 105 Q CB -0.287 28.543 28.738 0.154 0.000 1.617 105 Q HN 0.403 nan 8.270 nan 0.000 0.554 106 S N 1.154 117.046 115.700 0.319 0.000 2.569 106 S HA 0.257 4.743 4.470 0.026 0.000 0.280 106 S C 0.481 175.187 174.600 0.178 0.000 1.111 106 S CA -0.538 57.811 58.200 0.248 0.000 0.887 106 S CB 1.725 65.110 63.200 0.308 0.000 1.095 106 S HN 0.513 nan 8.310 nan 0.000 0.476 107 Q N 1.965 121.801 119.800 0.059 0.000 2.378 107 Q HA 0.167 4.523 4.340 0.026 0.000 0.205 107 Q C 1.643 177.611 176.000 -0.054 0.000 0.954 107 Q CA 0.763 56.572 55.803 0.010 0.000 0.901 107 Q CB -0.102 28.607 28.738 -0.047 0.000 0.981 107 Q HN 0.839 nan 8.270 nan 0.000 0.483 108 I N -0.687 119.764 120.570 -0.199 0.000 2.454 108 I HA -0.215 3.971 4.170 0.026 0.000 0.254 108 I C 0.450 176.400 176.117 -0.279 0.000 1.156 108 I CA 1.057 62.146 61.300 -0.351 0.000 1.433 108 I CB 0.166 37.629 38.000 -0.894 0.000 1.082 108 I HN 0.347 nan 8.210 nan 0.000 0.432 109 W N 1.336 122.699 121.300 0.106 0.000 3.388 109 W HA 0.166 4.843 4.660 0.027 0.000 0.324 109 W C 1.466 178.074 176.519 0.149 0.000 1.250 109 W CA -0.423 57.013 57.345 0.152 0.000 1.809 109 W CB -0.389 29.201 29.460 0.216 0.000 1.083 109 W HN 0.088 nan 8.180 nan 0.000 0.685 110 S N 0.412 116.278 115.700 0.278 0.000 2.600 110 S HA 0.409 4.894 4.470 0.026 0.000 0.265 110 S C 1.467 176.184 174.600 0.195 0.000 1.325 110 S CA -0.101 58.224 58.200 0.209 0.000 1.002 110 S CB 1.555 64.837 63.200 0.135 0.000 0.921 110 S HN 0.174 nan 8.310 nan 0.000 0.554 111 A N 0.972 123.875 122.820 0.139 0.000 2.024 111 A HA -0.115 4.221 4.320 0.026 0.000 0.220 111 A C 1.607 179.243 177.584 0.087 0.000 1.164 111 A CA 1.735 53.832 52.037 0.101 0.000 0.643 111 A CB -1.179 17.863 19.000 0.069 0.000 0.806 111 A HN 0.989 nan 8.150 nan 0.000 0.451 112 D N -3.140 117.328 120.400 0.113 0.000 2.348 112 D HA 0.088 4.744 4.640 0.026 0.000 0.211 112 D C 1.054 177.487 176.300 0.221 0.000 0.998 112 D CA 0.361 54.432 54.000 0.118 0.000 0.873 112 D CB -0.088 40.771 40.800 0.098 0.000 0.925 112 D HN 0.372 nan 8.370 nan 0.000 0.524 113 F N -0.182 119.784 119.950 0.027 0.000 2.199 113 F HA 0.333 4.874 4.527 0.023 0.000 0.244 113 F C 1.593 177.479 175.800 0.143 0.000 1.027 113 F CA 0.090 58.124 58.000 0.057 0.000 1.207 113 F CB 0.115 39.115 39.000 0.001 0.000 1.500 113 F HN -0.254 nan 8.300 nan 0.000 0.622 114 M N 0.491 120.159 119.600 0.113 0.000 2.516 114 M HA 0.343 4.839 4.480 0.026 0.000 0.259 114 M C 0.860 177.343 176.300 0.305 0.000 1.146 114 M CA 0.897 56.277 55.300 0.134 0.000 1.122 114 M CB -1.064 31.482 32.600 -0.090 0.000 1.341 114 M HN 0.358 nan 8.290 nan 0.000 0.478 115 G N -0.148 108.820 108.800 0.281 0.000 2.796 115 G HA2 -0.001 3.975 3.960 0.026 0.000 0.571 115 G HA3 -0.001 3.975 3.960 0.026 0.000 0.571 115 G C -0.012 175.123 174.900 0.390 0.000 1.370 115 G CA -0.576 44.681 45.100 0.261 0.000 0.856 115 G HN 0.638 nan 8.290 nan 0.000 0.538 116 G N -0.985 107.951 108.800 0.226 0.000 2.568 116 G HA2 0.591 4.567 3.960 0.026 0.000 0.293 116 G HA3 0.591 4.567 3.960 0.026 0.000 0.293 116 G C 0.473 175.267 174.900 -0.177 0.000 1.347 116 G CA 0.214 45.389 45.100 0.126 0.000 1.039 116 G HN 1.017 nan 8.290 nan 0.000 0.523 117 N N -1.077 117.291 118.700 -0.553 0.000 2.237 117 N HA 0.174 4.930 4.740 0.026 0.000 0.222 117 N C 0.855 176.096 175.510 -0.448 0.000 1.311 117 N CA 0.240 52.676 53.050 -1.024 0.000 0.880 117 N CB 0.219 38.058 38.487 -1.080 0.000 1.106 117 N HN 0.495 nan 8.380 nan 0.000 0.435 118 G N 0.464 109.040 108.800 -0.373 0.000 2.527 118 G HA2 0.023 3.999 3.960 0.026 0.000 0.248 118 G HA3 0.023 3.999 3.960 0.026 0.000 0.248 118 G C -0.324 174.658 174.900 0.137 0.000 1.231 118 G CA -0.417 44.672 45.100 -0.017 0.000 0.838 118 G HN 0.776 nan 8.290 nan 0.000 0.570 119 N N 1.976 120.702 118.700 0.043 0.000 2.415 119 N HA 0.225 4.980 4.740 0.026 0.000 0.246 119 N C -1.082 174.204 175.510 -0.373 0.000 1.078 119 N CA -1.815 51.183 53.050 -0.087 0.000 0.942 119 N CB 1.625 40.062 38.487 -0.083 0.000 1.140 119 N HN 0.156 nan 8.380 nan 0.000 0.501 120 P HA -0.163 nan 4.420 nan 0.000 0.219 120 P C 1.054 177.966 177.300 -0.647 0.000 1.146 120 P CA 1.132 63.500 63.100 -1.219 0.000 0.808 120 P CB 0.296 31.630 31.700 -0.609 0.000 0.779 121 I N -0.393 119.968 120.570 -0.349 0.000 2.546 121 I HA -0.111 4.075 4.170 0.026 0.000 0.255 121 I C 1.650 177.654 176.117 -0.187 0.000 1.163 121 I CA 1.275 62.444 61.300 -0.220 0.000 1.457 121 I CB -0.321 37.597 38.000 -0.137 0.000 1.092 121 I HN -0.137 nan 8.210 nan 0.000 0.434 122 K N 0.789 121.075 120.400 -0.189 0.000 2.675 122 K HA 0.115 4.450 4.320 0.026 0.000 0.213 122 K C -0.695 175.825 176.600 -0.134 0.000 1.074 122 K CA -0.016 56.197 56.287 -0.123 0.000 1.172 122 K CB 0.215 32.672 32.500 -0.071 0.000 0.927 122 K HN 0.050 nan 8.250 nan 0.000 0.471 123 D N -0.131 120.128 120.400 -0.235 0.000 2.870 123 D HA -0.214 4.442 4.640 0.026 0.000 0.228 123 D C -0.395 175.867 176.300 -0.065 0.000 1.147 123 D CA 0.898 54.785 54.000 -0.187 0.000 0.757 123 D CB -1.995 38.775 40.800 -0.050 0.000 1.091 123 D HN 0.470 nan 8.370 nan 0.000 0.429 124 F N -2.982 116.933 119.950 -0.058 0.000 2.988 124 F HA -0.306 4.238 4.527 0.028 0.000 0.287 124 F C 0.827 176.588 175.800 -0.065 0.000 0.781 124 F CA -0.037 57.912 58.000 -0.085 0.000 1.221 124 F CB -1.531 37.409 39.000 -0.101 0.000 1.392 124 F HN 0.182 nan 8.300 nan 0.000 0.425 125 I N 1.241 121.858 120.570 0.078 0.000 2.618 125 I HA 0.088 4.274 4.170 0.026 0.000 0.284 125 I C 0.705 176.852 176.117 0.050 0.000 1.146 125 I CA -0.049 61.291 61.300 0.067 0.000 1.425 125 I CB 0.778 38.806 38.000 0.047 0.000 1.383 125 I HN 0.004 nan 8.210 nan 0.000 0.562 126 V N 7.124 127.074 119.914 0.060 0.000 2.508 126 V HA 0.099 4.235 4.120 0.026 0.000 0.281 126 V C 0.602 176.727 176.094 0.052 0.000 1.041 126 V CA -0.094 62.230 62.300 0.041 0.000 1.016 126 V CB 0.938 32.793 31.823 0.053 0.000 0.984 126 V HN 0.894 nan 8.190 nan 0.000 0.478 127 D N 3.565 123.984 120.400 0.030 0.000 2.440 127 D HA 0.150 4.805 4.640 0.026 0.000 0.216 127 D C 0.406 176.723 176.300 0.028 0.000 1.150 127 D CA 0.499 54.516 54.000 0.028 0.000 0.832 127 D CB 0.406 41.211 40.800 0.009 0.000 0.992 127 D HN 0.753 nan 8.370 nan 0.000 0.502 128 T N -4.042 110.535 114.554 0.038 0.000 2.841 128 T HA 0.613 4.979 4.350 0.026 0.000 0.296 128 T C 0.391 175.119 174.700 0.048 0.000 1.166 128 T CA -0.230 61.893 62.100 0.039 0.000 1.007 128 T CB 2.179 71.074 68.868 0.045 0.000 1.253 128 T HN 0.495 nan 8.240 nan 0.000 0.511 129 G N 1.293 110.111 108.800 0.030 0.000 2.814 129 G HA2 -0.032 3.944 3.960 0.026 0.000 0.677 129 G HA3 -0.032 3.944 3.960 0.026 0.000 0.677 129 G C -2.205 172.616 174.900 -0.132 0.000 1.429 129 G CA -0.320 44.780 45.100 -0.001 0.000 0.868 129 G HN 0.734 nan 8.290 nan 0.000 0.553 130 P HA 0.041 nan 4.420 nan 0.000 0.219 130 P C 0.915 177.752 177.300 -0.772 0.000 1.146 130 P CA 1.463 64.159 63.100 -0.674 0.000 0.808 130 P CB -0.070 30.956 31.700 -1.124 0.000 0.779 131 F N -1.889 117.948 119.950 -0.188 0.000 2.908 131 F HA 0.489 5.032 4.527 0.027 0.000 0.328 131 F C 1.027 176.783 175.800 -0.073 0.000 1.211 131 F CA -1.130 56.686 58.000 -0.306 0.000 1.291 131 F CB -0.691 37.713 39.000 -0.993 0.000 0.962 131 F HN -0.208 nan 8.300 nan 0.000 0.505 132 A N 0.884 123.769 122.820 0.109 0.000 2.366 132 A HA 0.674 5.010 4.320 0.026 0.000 0.249 132 A C 0.778 178.466 177.584 0.173 0.000 1.084 132 A CA -0.161 51.950 52.037 0.123 0.000 0.794 132 A CB 0.037 19.078 19.000 0.069 0.000 1.034 132 A HN 0.469 nan 8.150 nan 0.000 0.491 133 A N -0.078 122.832 122.820 0.150 0.000 2.587 133 A HA 0.441 4.777 4.320 0.026 0.000 0.233 133 A C 1.746 179.396 177.584 0.110 0.000 1.049 133 A CA 1.110 53.232 52.037 0.141 0.000 0.754 133 A CB -0.835 18.224 19.000 0.099 0.000 0.977 133 A HN 2.783 nan 8.150 nan 0.000 0.509 134 G N 1.565 110.427 108.800 0.103 0.000 2.320 134 G HA2 -0.298 3.677 3.960 0.026 0.000 0.242 134 G HA3 -0.298 3.677 3.960 0.026 0.000 0.242 134 G C 1.127 176.074 174.900 0.079 0.000 1.033 134 G CA 0.766 45.909 45.100 0.072 0.000 0.620 134 G HN 0.811 nan 8.290 nan 0.000 0.517 135 R N -1.265 119.305 120.500 0.117 0.000 2.290 135 R HA 0.211 4.566 4.340 0.026 0.000 0.197 135 R C 0.274 176.722 176.300 0.246 0.000 0.913 135 R CA 0.475 56.653 56.100 0.130 0.000 1.040 135 R CB 0.521 30.876 30.300 0.092 0.000 0.992 135 R HN 0.438 nan 8.270 nan 0.000 0.500 136 W N 2.442 123.768 121.300 0.043 0.000 2.822 136 W HA 0.112 4.788 4.660 0.026 0.000 0.317 136 W C -0.919 175.635 176.519 0.058 0.000 1.033 136 W CA -0.632 56.753 57.345 0.067 0.000 1.252 136 W CB 1.031 30.585 29.460 0.156 0.000 1.186 136 W HN -0.146 nan 8.180 nan 0.000 0.383 137 T N 2.186 116.624 114.554 -0.193 0.000 2.898 137 T HA 0.613 4.979 4.350 0.026 0.000 0.301 137 T C 0.385 174.957 174.700 -0.213 0.000 1.049 137 T CA 0.466 62.472 62.100 -0.157 0.000 1.095 137 T CB 1.684 70.472 68.868 -0.133 0.000 0.976 137 T HN 0.432 nan 8.240 nan 0.000 0.539 138 T N 0.266 114.794 114.554 -0.043 0.000 2.906 138 T HA 0.686 5.052 4.350 0.026 0.000 0.295 138 T C -0.099 174.622 174.700 0.034 0.000 1.075 138 T CA -1.154 60.956 62.100 0.017 0.000 1.005 138 T CB 1.228 70.173 68.868 0.129 0.000 1.136 138 T HN 1.017 nan 8.240 nan 0.000 0.498 139 I N -0.633 119.975 120.570 0.063 0.000 2.569 139 I HA 0.749 4.935 4.170 0.026 0.000 0.296 139 I C -0.791 175.377 176.117 0.085 0.000 1.028 139 I CA -1.111 60.228 61.300 0.064 0.000 1.082 139 I CB 1.898 39.934 38.000 0.060 0.000 1.264 139 I HN 0.744 nan 8.210 nan 0.000 0.429 140 D N 3.160 123.604 120.400 0.073 0.000 2.506 140 D HA 0.093 4.749 4.640 0.026 0.000 0.272 140 D C 0.777 177.125 176.300 0.080 0.000 1.214 140 D CA -0.417 53.629 54.000 0.077 0.000 1.067 140 D CB 0.613 41.451 40.800 0.062 0.000 1.117 140 D HN 0.736 nan 8.370 nan 0.000 0.578 141 E N -1.024 119.222 120.200 0.077 0.000 2.219 141 E HA -0.274 4.092 4.350 0.026 0.000 0.198 141 E C 1.609 178.252 176.600 0.072 0.000 0.998 141 E CA 1.195 57.642 56.400 0.078 0.000 0.818 141 E CB 0.092 29.832 29.700 0.067 0.000 0.741 141 E HN 0.471 nan 8.360 nan 0.000 0.477 142 Q N -1.494 118.343 119.800 0.062 0.000 2.389 142 Q HA 0.032 4.388 4.340 0.026 0.000 0.204 142 Q C 0.971 177.005 176.000 0.056 0.000 0.944 142 Q CA 0.596 56.432 55.803 0.055 0.000 0.908 142 Q CB 0.698 29.463 28.738 0.045 0.000 1.002 142 Q HN 0.436 nan 8.270 nan 0.000 0.493 143 G N 1.264 110.100 108.800 0.059 0.000 2.131 143 G HA2 -0.158 3.818 3.960 0.026 0.000 0.201 143 G HA3 -0.158 3.818 3.960 0.026 0.000 0.201 143 G C -0.377 174.548 174.900 0.041 0.000 1.000 143 G CA -0.281 44.851 45.100 0.054 0.000 0.680 143 G HN 0.161 nan 8.290 nan 0.000 0.514 144 N N 0.526 119.250 118.700 0.040 0.000 2.443 144 N HA 0.582 5.338 4.740 0.026 0.000 0.293 144 N C -2.803 172.726 175.510 0.031 0.000 1.159 144 N CA -1.630 51.438 53.050 0.031 0.000 0.904 144 N CB 1.373 39.877 38.487 0.029 0.000 1.214 144 N HN -0.053 nan 8.380 nan 0.000 0.513 145 P HA -0.003 nan 4.420 nan 0.000 0.265 145 P C 0.346 177.665 177.300 0.032 0.000 1.187 145 P CA 0.383 63.496 63.100 0.021 0.000 0.766 145 P CB 0.549 32.257 31.700 0.013 0.000 0.820 146 S N 1.344 117.069 115.700 0.041 0.000 2.575 146 S HA 0.347 4.833 4.470 0.026 0.000 0.230 146 S C 1.392 176.025 174.600 0.055 0.000 1.062 146 S CA 0.570 58.802 58.200 0.053 0.000 0.913 146 S CB -0.093 63.149 63.200 0.070 0.000 0.837 146 S HN 0.624 nan 8.310 nan 0.000 0.487 147 G N 0.179 109.013 108.800 0.056 0.000 2.231 147 G HA2 0.351 4.327 3.960 0.026 0.000 0.206 147 G HA3 0.351 4.327 3.960 0.026 0.000 0.206 147 G C 0.666 175.612 174.900 0.077 0.000 0.996 147 G CA -0.123 45.011 45.100 0.057 0.000 0.645 147 G HN 1.875 nan 8.290 nan 0.000 0.498 148 G N -1.032 107.831 108.800 0.105 0.000 2.317 148 G HA2 0.412 4.388 3.960 0.026 0.000 0.445 148 G HA3 0.412 4.388 3.960 0.026 0.000 0.445 148 G C -0.512 174.492 174.900 0.175 0.000 1.486 148 G CA -0.258 44.930 45.100 0.148 0.000 0.991 148 G HN 1.184 nan 8.290 nan 0.000 0.660 149 L N 0.665 122.029 121.223 0.236 0.000 2.559 149 L HA 0.333 4.688 4.340 0.026 0.000 0.274 149 L C 0.547 177.501 176.870 0.141 0.000 1.205 149 L CA 0.294 55.261 54.840 0.210 0.000 0.907 149 L CB 0.128 42.313 42.059 0.209 0.000 1.153 149 L HN 0.565 nan 8.230 nan 0.000 0.490 150 K N 5.324 125.797 120.400 0.122 0.000 2.208 150 K HA 0.717 5.053 4.320 0.026 0.000 0.247 150 K C -1.123 175.499 176.600 0.037 0.000 0.953 150 K CA -0.829 55.511 56.287 0.088 0.000 0.837 150 K CB 2.111 34.671 32.500 0.100 0.000 1.131 150 K HN 0.557 nan 8.250 nan 0.000 0.431 151 R N 0.830 121.296 120.500 -0.057 0.000 2.629 151 R HA 0.265 4.621 4.340 0.026 0.000 0.266 151 R C -1.310 174.724 176.300 -0.443 0.000 1.051 151 R CA -0.741 55.237 56.100 -0.204 0.000 0.895 151 R CB 1.943 32.071 30.300 -0.288 0.000 1.246 151 R HN 0.692 nan 8.270 nan 0.000 0.459 152 N N 2.727 121.103 118.700 -0.539 0.000 2.751 152 N HA 0.158 4.914 4.740 0.026 0.000 0.234 152 N C -1.175 173.993 175.510 -0.571 0.000 1.403 152 N CA -0.222 52.358 53.050 -0.782 0.000 0.747 152 N CB 0.511 38.400 38.487 -0.997 0.000 1.326 152 N HN 0.207 nan 8.380 nan 0.000 0.532 153 F N 1.111 120.574 119.950 -0.811 0.000 2.602 153 F HA 0.201 4.746 4.527 0.030 0.000 0.385 153 F C 1.933 177.141 175.800 -0.988 0.000 1.063 153 F CA 0.923 58.170 58.000 -1.255 0.000 1.233 153 F CB 0.152 38.403 39.000 -1.247 0.000 1.067 153 F HN 0.602 nan 8.300 nan 0.000 0.564 154 G N 1.775 109.979 108.800 -0.994 0.000 2.168 154 G HA2 -0.316 3.659 3.960 0.026 0.000 0.263 154 G HA3 -0.316 3.659 3.960 0.026 0.000 0.263 154 G C 1.291 176.042 174.900 -0.248 0.000 0.977 154 G CA 0.763 45.574 45.100 -0.481 0.000 0.659 154 G HN 1.033 nan 8.290 nan 0.000 0.533 155 A N -0.244 122.399 122.820 -0.294 0.000 1.865 155 A HA 0.272 4.608 4.320 0.026 0.000 0.217 155 A C 2.001 179.507 177.584 -0.130 0.000 1.191 155 A CA 2.601 54.508 52.037 -0.218 0.000 0.623 155 A CB -0.922 17.901 19.000 -0.295 0.000 0.826 155 A HN 1.977 nan 8.150 nan 0.000 0.444 156 T N -3.038 111.446 114.554 -0.117 0.000 2.899 156 T HA 0.307 4.673 4.350 0.026 0.000 0.295 156 T C 0.755 175.428 174.700 -0.045 0.000 1.033 156 T CA 0.222 62.279 62.100 -0.071 0.000 1.084 156 T CB 1.374 70.202 68.868 -0.066 0.000 0.979 156 T HN 0.381 nan 8.240 nan 0.000 0.532 157 K N 0.905 121.286 120.400 -0.033 0.000 2.097 157 K HA -0.089 4.247 4.320 0.026 0.000 0.205 157 K C 2.100 178.690 176.600 -0.017 0.000 1.050 157 K CA 1.261 57.537 56.287 -0.020 0.000 0.938 157 K CB -0.067 32.423 32.500 -0.017 0.000 0.718 157 K HN 0.786 nan 8.250 nan 0.000 0.442 158 E N -0.512 119.673 120.200 -0.026 0.000 2.153 158 E HA -0.132 4.234 4.350 0.026 0.000 0.194 158 E C 0.128 176.712 176.600 -0.027 0.000 0.988 158 E CA 0.942 57.323 56.400 -0.031 0.000 0.811 158 E CB 0.147 29.821 29.700 -0.043 0.000 0.746 158 E HN 0.312 nan 8.360 nan 0.000 0.466 159 A N 1.142 123.955 122.820 -0.011 0.000 3.297 159 A HA 0.218 4.554 4.320 0.026 0.000 0.304 159 A C -2.017 175.639 177.584 0.120 0.000 0.963 159 A CA -0.923 51.132 52.037 0.030 0.000 0.935 159 A CB 0.370 19.380 19.000 0.017 0.000 1.093 159 A HN -0.030 nan 8.150 nan 0.000 0.480 160 P HA 0.006 nan 4.420 nan 0.000 0.231 160 P C 0.586 178.084 177.300 0.330 0.000 1.168 160 P CA 1.326 64.511 63.100 0.142 0.000 0.779 160 P CB 0.201 31.943 31.700 0.070 0.000 0.844 161 T N -3.046 111.666 114.554 0.264 0.000 2.883 161 T HA 0.594 4.959 4.350 0.026 0.000 0.296 161 T C -0.292 174.287 174.700 -0.201 0.000 1.117 161 T CA -0.963 61.195 62.100 0.097 0.000 1.006 161 T CB 1.215 70.092 68.868 0.015 0.000 1.191 161 T HN -0.191 nan 8.240 nan 0.000 0.508 162 L N 2.198 123.111 121.223 -0.515 0.000 2.395 162 L HA 0.442 4.798 4.340 0.026 0.000 0.269 162 L C -1.942 174.754 176.870 -0.290 0.000 1.133 162 L CA -2.310 52.189 54.840 -0.568 0.000 0.812 162 L CB 0.473 42.114 42.059 -0.696 0.000 1.125 162 L HN 0.499 nan 8.230 nan 0.000 0.452 163 P HA -0.016 nan 4.420 nan 0.000 0.266 163 P C -0.365 176.939 177.300 0.007 0.000 1.193 163 P CA -0.129 62.906 63.100 -0.107 0.000 0.770 163 P CB 0.300 31.938 31.700 -0.104 0.000 0.836 164 T N -0.714 113.845 114.554 0.009 0.000 2.897 164 T HA 0.276 4.642 4.350 0.026 0.000 0.278 164 T C 1.368 176.086 174.700 0.030 0.000 0.981 164 T CA -0.736 61.372 62.100 0.014 0.000 0.973 164 T CB 1.209 70.077 68.868 0.000 0.000 1.092 164 T HN 0.349 nan 8.240 nan 0.000 0.543 165 R N 0.210 120.714 120.500 0.008 0.000 2.096 165 R HA -0.160 4.195 4.340 0.026 0.000 0.240 165 R C 1.497 177.807 176.300 0.016 0.000 1.139 165 R CA 2.339 58.438 56.100 -0.002 0.000 0.952 165 R CB -0.730 29.564 30.300 -0.010 0.000 0.854 165 R HN 0.737 nan 8.270 nan 0.000 0.436 166 D N 0.725 121.137 120.400 0.020 0.000 2.104 166 D HA -0.169 4.487 4.640 0.026 0.000 0.194 166 D C 1.545 177.870 176.300 0.042 0.000 0.994 166 D CA 1.343 55.360 54.000 0.028 0.000 0.830 166 D CB -0.570 40.243 40.800 0.022 0.000 0.959 166 D HN 0.281 nan 8.370 nan 0.000 0.452 167 D N 0.164 120.588 120.400 0.039 0.000 2.149 167 D HA -0.132 4.524 4.640 0.026 0.000 0.194 167 D C 2.233 178.579 176.300 0.077 0.000 1.001 167 D CA 0.604 54.632 54.000 0.047 0.000 0.849 167 D CB -0.273 40.550 40.800 0.038 0.000 0.939 167 D HN 0.127 nan 8.370 nan 0.000 0.449 168 V N 0.600 120.565 119.914 0.085 0.000 2.323 168 V HA -0.190 3.945 4.120 0.026 0.000 0.244 168 V C 2.407 178.571 176.094 0.118 0.000 1.041 168 V CA 0.932 63.291 62.300 0.098 0.000 1.025 168 V CB -0.294 31.548 31.823 0.031 0.000 0.656 168 V HN 0.108 nan 8.190 nan 0.000 0.451 169 L N 0.593 121.867 121.223 0.085 0.000 2.083 169 L HA -0.097 4.259 4.340 0.026 0.000 0.209 169 L C 2.181 179.124 176.870 0.122 0.000 1.083 169 L CA 1.631 56.526 54.840 0.093 0.000 0.752 169 L CB -1.376 40.716 42.059 0.055 0.000 0.899 169 L HN 0.347 nan 8.230 nan 0.000 0.433 170 N N -0.309 118.456 118.700 0.107 0.000 2.270 170 N HA -0.065 4.691 4.740 0.026 0.000 0.181 170 N C 1.881 177.488 175.510 0.162 0.000 1.016 170 N CA 1.272 54.389 53.050 0.112 0.000 0.870 170 N CB -0.208 38.324 38.487 0.076 0.000 0.979 170 N HN 0.335 nan 8.380 nan 0.000 0.431 171 A N 0.833 123.766 122.820 0.188 0.000 1.930 171 A HA 0.002 4.338 4.320 0.026 0.000 0.217 171 A C 2.124 180.014 177.584 0.509 0.000 1.175 171 A CA 0.767 52.966 52.037 0.269 0.000 0.627 171 A CB -0.627 18.482 19.000 0.181 0.000 0.815 171 A HN 0.222 nan 8.150 nan 0.000 0.443 172 L N -0.895 120.609 121.223 0.468 0.000 2.622 172 L HA -0.061 4.295 4.340 0.026 0.000 0.233 172 L C 1.983 179.132 176.870 0.465 0.000 1.156 172 L CA 0.773 55.924 54.840 0.518 0.000 0.866 172 L CB -0.120 42.140 42.059 0.335 0.000 0.980 172 L HN 0.338 nan 8.230 nan 0.000 0.448 173 K N -0.063 120.552 120.400 0.359 0.000 2.356 173 K HA 0.168 4.504 4.320 0.026 0.000 0.195 173 K C 0.537 177.335 176.600 0.329 0.000 1.037 173 K CA 0.056 56.524 56.287 0.302 0.000 1.014 173 K CB 0.336 32.945 32.500 0.181 0.000 0.815 173 K HN 0.202 nan 8.250 nan 0.000 0.507 174 I N 1.908 122.673 120.570 0.324 0.000 2.598 174 I HA -0.099 4.087 4.170 0.026 0.000 0.284 174 I C 1.262 177.475 176.117 0.159 0.000 1.140 174 I CA 0.223 61.675 61.300 0.253 0.000 1.420 174 I CB 1.168 39.333 38.000 0.274 0.000 1.387 174 I HN 0.051 nan 8.210 nan 0.000 0.553 175 T N 4.337 118.976 114.554 0.142 0.000 2.951 175 T HA -0.046 4.319 4.350 0.026 0.000 0.268 175 T C 0.678 175.486 174.700 0.179 0.000 1.073 175 T CA 1.005 63.172 62.100 0.111 0.000 1.134 175 T CB -0.096 68.862 68.868 0.150 0.000 0.884 175 T HN 0.552 nan 8.240 nan 0.000 0.479 176 Q N -0.495 119.452 119.800 0.246 0.000 2.342 176 Q HA 0.310 4.666 4.340 0.026 0.000 0.267 176 Q C -0.031 176.156 176.000 0.312 0.000 1.038 176 Q CA -0.566 55.422 55.803 0.308 0.000 0.832 176 Q CB 1.752 30.606 28.738 0.194 0.000 1.323 176 Q HN 0.269 nan 8.270 nan 0.000 0.448 177 Y N 1.808 122.238 120.300 0.215 0.000 2.128 177 Y HA -0.209 4.349 4.550 0.013 0.000 0.284 177 Y C 0.220 176.076 175.900 -0.074 0.000 1.154 177 Y CA 2.025 60.047 58.100 -0.131 0.000 1.149 177 Y CB 0.521 38.941 38.460 -0.066 0.000 0.976 177 Y HN 0.687 nan 8.280 nan 0.000 0.505 178 D N -1.824 118.601 120.400 0.040 0.000 2.653 178 D HA 0.266 4.922 4.640 0.026 0.000 0.258 178 D C -1.534 174.912 176.300 0.245 0.000 1.252 178 D CA 0.144 54.149 54.000 0.008 0.000 0.777 178 D CB 1.498 42.274 40.800 -0.040 0.000 1.339 178 D HN 0.125 nan 8.370 nan 0.000 0.422 179 T N -1.127 113.475 114.554 0.079 0.000 2.903 179 T HA 0.749 5.115 4.350 0.026 0.000 0.299 179 T C -2.837 171.369 174.700 -0.823 0.000 1.093 179 T CA -1.763 60.199 62.100 -0.229 0.000 1.002 179 T CB 2.122 70.884 68.868 -0.178 0.000 1.127 179 T HN 0.168 nan 8.240 nan 0.000 0.488 180 P HA 0.183 nan 4.420 nan 0.000 0.267 180 P C -2.243 174.628 177.300 -0.716 0.000 1.200 180 P CA -1.060 61.063 63.100 -1.629 0.000 0.772 180 P CB -0.252 30.765 31.700 -1.139 0.000 0.855 181 P HA 0.094 nan 4.420 nan 0.000 0.236 181 P C -0.726 176.368 177.300 -0.344 0.000 1.709 181 P CA -0.509 62.259 63.100 -0.554 0.000 0.942 181 P CB -0.879 30.679 31.700 -0.237 0.000 1.615 182 W N 0.540 121.816 121.300 -0.041 0.000 6.486 182 W HA -0.238 4.435 4.660 0.022 0.000 0.411 182 W C -0.149 176.332 176.519 -0.063 0.000 1.595 182 W CA 0.483 57.802 57.345 -0.044 0.000 1.075 182 W CB -2.712 26.745 29.460 -0.004 0.000 2.798 182 W HN 0.281 nan 8.180 nan 0.000 1.534 183 D N -1.264 119.139 120.400 0.005 0.000 2.895 183 D HA 0.453 5.109 4.640 0.026 0.000 0.320 183 D C 0.873 177.055 176.300 -0.197 0.000 1.249 183 D CA -0.306 53.642 54.000 -0.086 0.000 0.997 183 D CB -0.628 40.113 40.800 -0.097 0.000 1.430 183 D HN -0.062 nan 8.370 nan 0.000 0.558 184 M N -0.932 118.452 119.600 -0.360 0.000 2.700 184 M HA 0.157 4.653 4.480 0.026 0.000 0.249 184 M C 0.918 177.063 176.300 -0.258 0.000 1.082 184 M CA 1.788 56.764 55.300 -0.539 0.000 1.077 184 M CB -0.853 31.044 32.600 -1.171 0.000 1.477 184 M HN 0.418 nan 8.290 nan 0.000 0.529 185 T N -4.195 110.248 114.554 -0.185 0.000 3.044 185 T HA 0.329 4.694 4.350 0.026 0.000 0.260 185 T C 0.508 175.136 174.700 -0.120 0.000 1.019 185 T CA -0.372 61.652 62.100 -0.127 0.000 0.921 185 T CB -0.320 68.477 68.868 -0.118 0.000 1.053 185 T HN 0.288 nan 8.240 nan 0.000 0.533 186 S N 2.649 118.269 115.700 -0.134 0.000 2.558 186 S HA 0.164 4.650 4.470 0.026 0.000 0.291 186 S C 0.074 174.611 174.600 -0.105 0.000 1.306 186 S CA -0.173 57.942 58.200 -0.142 0.000 1.056 186 S CB 0.398 63.516 63.200 -0.136 0.000 0.836 186 S HN 0.483 nan 8.310 nan 0.000 0.504 187 Q N 1.608 121.347 119.800 -0.102 0.000 2.301 187 Q HA 0.312 4.667 4.340 0.026 0.000 0.267 187 Q C -0.221 175.750 176.000 -0.048 0.000 1.035 187 Q CA -0.788 54.976 55.803 -0.066 0.000 0.856 187 Q CB 1.053 29.754 28.738 -0.062 0.000 1.337 187 Q HN 0.702 nan 8.270 nan 0.000 0.450 188 N N 0.297 118.985 118.700 -0.020 0.000 2.707 188 N HA -0.182 4.574 4.740 0.026 0.000 0.253 188 N C -0.938 174.578 175.510 0.010 0.000 0.998 188 N CA 1.082 54.139 53.050 0.011 0.000 0.751 188 N CB -0.997 37.503 38.487 0.022 0.000 0.920 188 N HN 0.410 nan 8.380 nan 0.000 0.539 189 S N -0.675 115.007 115.700 -0.029 0.000 2.474 189 S HA 0.439 4.924 4.470 0.026 0.000 0.321 189 S C 0.867 175.397 174.600 -0.117 0.000 1.080 189 S CA -0.865 57.289 58.200 -0.077 0.000 1.106 189 S CB 0.444 63.569 63.200 -0.124 0.000 0.984 189 S HN 0.249 nan 8.310 nan 0.000 0.464 190 F N 6.128 125.892 119.950 -0.310 0.000 2.126 190 F HA -0.045 4.504 4.527 0.036 0.000 0.299 190 F C 2.404 177.911 175.800 -0.488 0.000 1.096 190 F CA 1.805 59.544 58.000 -0.435 0.000 1.255 190 F CB -0.168 38.308 39.000 -0.874 0.000 0.997 190 F HN 0.658 nan 8.300 nan 0.000 0.479 191 R N 0.771 120.821 120.500 -0.749 0.000 2.083 191 R HA -0.228 4.128 4.340 0.026 0.000 0.237 191 R C 1.966 177.999 176.300 -0.444 0.000 1.137 191 R CA 1.959 57.613 56.100 -0.744 0.000 0.951 191 R CB -1.246 28.547 30.300 -0.844 0.000 0.851 191 R HN 0.325 nan 8.270 nan 0.000 0.434 192 N N 0.474 118.987 118.700 -0.312 0.000 2.270 192 N HA -0.154 4.602 4.740 0.026 0.000 0.181 192 N C 1.674 177.089 175.510 -0.159 0.000 1.016 192 N CA 1.175 54.132 53.050 -0.156 0.000 0.870 192 N CB -0.042 38.387 38.487 -0.097 0.000 0.979 192 N HN 0.225 nan 8.380 nan 0.000 0.431 193 Q N 0.243 119.905 119.800 -0.231 0.000 2.049 193 Q HA 0.055 4.410 4.340 0.026 0.000 0.198 193 Q C 2.002 177.847 176.000 -0.258 0.000 0.971 193 Q CA 1.121 56.806 55.803 -0.196 0.000 0.833 193 Q CB -0.436 28.215 28.738 -0.146 0.000 0.896 193 Q HN 0.380 nan 8.270 nan 0.000 0.434 194 L N 0.251 121.207 121.223 -0.445 0.000 1.994 194 L HA -0.210 4.145 4.340 0.026 0.000 0.208 194 L C 2.452 179.205 176.870 -0.195 0.000 1.071 194 L CA 2.071 56.694 54.840 -0.362 0.000 0.745 194 L CB -0.489 41.202 42.059 -0.615 0.000 0.892 194 L HN 0.480 nan 8.230 nan 0.000 0.431 195 E N -0.414 119.613 120.200 -0.289 0.000 2.086 195 E HA -0.238 4.127 4.350 0.026 0.000 0.200 195 E C 1.005 177.390 176.600 -0.359 0.000 1.012 195 E CA 1.341 57.454 56.400 -0.478 0.000 0.812 195 E CB -0.043 29.221 29.700 -0.726 0.000 0.743 195 E HN 0.647 nan 8.360 nan 0.000 0.453 196 G N -1.391 107.204 108.800 -0.342 0.000 2.186 196 G HA2 -0.176 3.800 3.960 0.026 0.000 0.130 196 G HA3 -0.176 3.800 3.960 0.026 0.000 0.130 196 G C 0.173 174.834 174.900 -0.397 0.000 1.031 196 G CA 0.070 44.966 45.100 -0.340 0.000 0.697 196 G HN 0.241 nan 8.290 nan 0.000 0.494 197 F N 0.416 120.272 119.950 -0.157 0.000 2.754 197 F HA 0.437 4.979 4.527 0.025 0.000 0.297 197 F C 1.748 177.483 175.800 -0.108 0.000 1.122 197 F CA -0.105 57.815 58.000 -0.132 0.000 1.400 197 F CB 0.390 39.305 39.000 -0.141 0.000 1.117 197 F HN 0.188 nan 8.300 nan 0.000 0.587 198 I N 1.997 122.591 120.570 0.039 0.000 2.329 198 I HA 0.029 4.214 4.170 0.026 0.000 0.295 198 I C -0.168 175.937 176.117 -0.019 0.000 1.109 198 I CA -0.058 61.244 61.300 0.003 0.000 1.297 198 I CB -0.266 37.723 38.000 -0.018 0.000 1.433 198 I HN 0.199 nan 8.210 nan 0.000 0.509 199 N N 3.972 122.665 118.700 -0.011 0.000 2.758 199 N HA -0.125 4.631 4.740 0.026 0.000 0.248 199 N C 0.288 175.772 175.510 -0.043 0.000 1.076 199 N CA 0.869 53.905 53.050 -0.023 0.000 0.696 199 N CB -1.149 37.323 38.487 -0.025 0.000 0.979 199 N HN 0.836 nan 8.380 nan 0.000 0.550 200 G N 0.544 109.318 108.800 -0.043 0.000 2.664 200 G HA2 0.375 4.351 3.960 0.026 0.000 0.242 200 G HA3 0.375 4.351 3.960 0.026 0.000 0.242 200 G C -1.951 172.895 174.900 -0.090 0.000 1.225 200 G CA -0.488 44.553 45.100 -0.100 0.000 0.849 200 G HN 0.101 nan 8.290 nan 0.000 0.581 201 P HA 0.309 nan 4.420 nan 0.000 0.292 201 P C -0.968 176.218 177.300 -0.189 0.000 1.287 201 P CA -0.337 62.640 63.100 -0.205 0.000 0.800 201 P CB 1.887 33.458 31.700 -0.215 0.000 0.945 202 Q N 1.725 121.394 119.800 -0.218 0.000 2.496 202 Q HA 0.447 4.803 4.340 0.026 0.000 0.286 202 Q C 1.180 177.038 176.000 -0.237 0.000 1.103 202 Q CA -1.088 54.603 55.803 -0.187 0.000 0.813 202 Q CB 1.791 30.452 28.738 -0.128 0.000 1.444 202 Q HN 0.358 nan 8.270 nan 0.000 0.443 203 L N 0.072 121.158 121.223 -0.228 0.000 5.176 203 L HA -0.478 3.878 4.340 0.026 0.000 0.053 203 L C 2.004 178.634 176.870 -0.400 0.000 2.911 203 L CA 2.021 56.706 54.840 -0.258 0.000 1.597 203 L CB -1.314 40.705 42.059 -0.067 0.000 2.854 203 L HN 0.910 nan 8.230 nan 0.000 0.903 204 H N 0.266 119.162 119.070 -0.290 0.000 2.319 204 H HA -0.136 4.435 4.556 0.026 0.000 0.299 204 H C 1.894 177.089 175.328 -0.222 0.000 1.092 204 H CA 2.636 58.571 56.048 -0.188 0.000 1.302 204 H CB -0.159 29.584 29.762 -0.033 0.000 1.373 204 H HN 0.545 nan 8.280 nan 0.000 0.497 205 N N 0.067 118.477 118.700 -0.483 0.000 2.223 205 N HA -0.130 4.626 4.740 0.026 0.000 0.185 205 N C 2.274 177.551 175.510 -0.388 0.000 1.016 205 N CA 0.605 53.345 53.050 -0.517 0.000 0.863 205 N CB -0.022 38.117 38.487 -0.580 0.000 0.983 205 N HN 0.320 nan 8.380 nan 0.000 0.429 206 R N 1.067 121.337 120.500 -0.384 0.000 2.073 206 R HA -0.038 4.318 4.340 0.026 0.000 0.229 206 R C 1.811 177.907 176.300 -0.340 0.000 1.120 206 R CA 0.851 56.767 56.100 -0.307 0.000 0.967 206 R CB -0.150 29.975 30.300 -0.292 0.000 0.862 206 R HN 0.041 nan 8.270 nan 0.000 0.436 207 V N 0.896 120.447 119.914 -0.606 0.000 2.332 207 V HA -0.281 3.854 4.120 0.026 0.000 0.248 207 V C 2.360 178.191 176.094 -0.439 0.000 1.055 207 V CA 1.893 63.755 62.300 -0.732 0.000 1.038 207 V CB -0.852 30.139 31.823 -1.387 0.000 0.651 207 V HN 0.446 nan 8.190 nan 0.000 0.450 208 H N 0.482 119.254 119.070 -0.497 0.000 2.321 208 H HA -0.074 4.498 4.556 0.026 0.000 0.300 208 H C 2.624 177.865 175.328 -0.145 0.000 1.087 208 H CA 1.970 57.832 56.048 -0.309 0.000 1.319 208 H CB -0.027 29.505 29.762 -0.384 0.000 1.379 208 H HN 0.379 nan 8.280 nan 0.000 0.501 209 R N -0.685 119.795 120.500 -0.034 0.000 2.115 209 R HA -0.164 4.191 4.340 0.026 0.000 0.230 209 R C 2.311 178.621 176.300 0.017 0.000 1.111 209 R CA 1.232 57.316 56.100 -0.026 0.000 0.976 209 R CB -0.319 29.942 30.300 -0.065 0.000 0.870 209 R HN 0.349 nan 8.270 nan 0.000 0.445 210 W N 0.835 122.047 121.300 -0.147 0.000 2.378 210 W HA -0.194 4.486 4.660 0.033 0.000 0.313 210 W C 1.799 178.294 176.519 -0.040 0.000 1.197 210 W CA 1.203 58.478 57.345 -0.116 0.000 1.304 210 W CB -0.291 29.070 29.460 -0.166 0.000 1.148 210 W HN -0.251 nan 8.180 nan 0.000 0.494 211 V N 1.506 121.605 119.914 0.308 0.000 2.332 211 V HA -0.087 4.049 4.120 0.026 0.000 0.248 211 V C 1.719 177.842 176.094 0.048 0.000 1.055 211 V CA 1.863 64.307 62.300 0.240 0.000 1.038 211 V CB -1.869 30.187 31.823 0.388 0.000 0.651 211 V HN 0.623 nan 8.190 nan 0.000 0.450 212 G N -1.324 107.479 108.800 0.005 0.000 2.698 212 G HA2 0.257 4.233 3.960 0.026 0.000 0.233 212 G HA3 0.257 4.233 3.960 0.026 0.000 0.233 212 G C 0.611 175.506 174.900 -0.008 0.000 1.352 212 G CA -0.224 44.837 45.100 -0.064 0.000 0.879 212 G HN 1.771 nan 8.290 nan 0.000 0.567 213 G N -1.771 107.003 108.800 -0.044 0.000 2.566 213 G HA2 -0.124 3.851 3.960 0.026 0.000 0.280 213 G HA3 -0.124 3.851 3.960 0.026 0.000 0.280 213 G C 0.970 175.917 174.900 0.080 0.000 1.225 213 G CA 1.497 46.610 45.100 0.021 0.000 0.966 213 G HN 1.716 nan 8.290 nan 0.000 0.560 214 Q N -0.947 118.927 119.800 0.123 0.000 2.124 214 Q HA 0.172 4.528 4.340 0.026 0.000 0.202 214 Q C 2.936 179.054 176.000 0.197 0.000 0.977 214 Q CA 1.973 57.869 55.803 0.156 0.000 0.850 214 Q CB -0.161 28.689 28.738 0.186 0.000 0.901 214 Q HN 0.522 nan 8.270 nan 0.000 0.429 215 M N -0.785 118.958 119.600 0.237 0.000 2.435 215 M HA -0.055 4.440 4.480 0.026 0.000 0.262 215 M C 1.616 178.117 176.300 0.335 0.000 1.065 215 M CA 1.262 56.773 55.300 0.353 0.000 1.076 215 M CB -0.692 32.086 32.600 0.297 0.000 1.403 215 M HN 0.354 nan 8.290 nan 0.000 0.454 216 G N -0.085 108.814 108.800 0.165 0.000 2.712 216 G HA2 0.200 4.176 3.960 0.026 0.000 0.212 216 G HA3 0.200 4.176 3.960 0.026 0.000 0.212 216 G C 0.411 175.329 174.900 0.030 0.000 1.142 216 G CA 0.248 45.395 45.100 0.078 0.000 0.789 216 G HN 0.382 nan 8.290 nan 0.000 0.535 217 V N -2.108 117.838 119.914 0.054 0.000 2.577 217 V HA 0.453 4.589 4.120 0.026 0.000 0.303 217 V C 1.229 177.343 176.094 0.033 0.000 1.042 217 V CA -0.994 61.317 62.300 0.018 0.000 0.872 217 V CB 1.219 33.063 31.823 0.035 0.000 0.998 217 V HN -0.104 nan 8.190 nan 0.000 0.423 218 V N 3.967 123.858 119.914 -0.038 0.000 2.226 218 V HA -0.157 3.978 4.120 0.026 0.000 0.254 218 V C 0.033 176.230 176.094 0.172 0.000 1.065 218 V CA 3.216 65.503 62.300 -0.022 0.000 1.039 218 V CB -1.114 30.609 31.823 -0.167 0.000 0.653 218 V HN 0.930 nan 8.190 nan 0.000 0.450 219 P HA -0.030 nan 4.420 nan 0.000 0.242 219 P C 1.008 178.423 177.300 0.192 0.000 1.197 219 P CA 1.731 64.929 63.100 0.163 0.000 0.765 219 P CB -0.242 31.514 31.700 0.094 0.000 0.936 220 T N -5.735 108.926 114.554 0.178 0.000 3.003 220 T HA 0.427 4.793 4.350 0.026 0.000 0.261 220 T C 1.811 176.622 174.700 0.185 0.000 1.003 220 T CA 0.491 62.693 62.100 0.169 0.000 0.917 220 T CB -0.380 68.573 68.868 0.142 0.000 1.084 220 T HN -0.077 nan 8.240 nan 0.000 0.522 221 A N 3.241 126.191 122.820 0.217 0.000 1.903 221 A HA 0.024 4.360 4.320 0.026 0.000 0.219 221 A C -0.018 177.681 177.584 0.192 0.000 1.191 221 A CA 1.584 53.817 52.037 0.327 0.000 0.638 221 A CB -1.737 17.632 19.000 0.614 0.000 0.823 221 A HN 0.493 nan 8.150 nan 0.000 0.451 222 P HA -0.059 nan 4.420 nan 0.000 0.234 222 P C 0.816 178.237 177.300 0.201 0.000 1.167 222 P CA 0.606 63.417 63.100 -0.481 0.000 0.763 222 P CB -0.247 30.972 31.700 -0.802 0.000 0.835 223 N N -0.356 118.510 118.700 0.276 0.000 2.348 223 N HA -0.122 4.634 4.740 0.026 0.000 0.185 223 N C 0.441 176.218 175.510 0.445 0.000 1.019 223 N CA 1.141 54.446 53.050 0.426 0.000 0.880 223 N CB -0.338 38.342 38.487 0.322 0.000 0.965 223 N HN 0.206 nan 8.380 nan 0.000 0.437 224 D N 0.255 120.841 120.400 0.310 0.000 2.359 224 D HA 0.158 4.814 4.640 0.026 0.000 0.230 224 D C -1.719 174.694 176.300 0.189 0.000 1.118 224 D CA -2.228 51.880 54.000 0.181 0.000 0.844 224 D CB 1.700 42.637 40.800 0.228 0.000 1.059 224 D HN -0.048 nan 8.370 nan 0.000 0.493 225 P HA -0.170 nan 4.420 nan 0.000 0.218 225 P C 1.597 179.029 177.300 0.221 0.000 1.146 225 P CA 0.575 63.693 63.100 0.030 0.000 0.820 225 P CB 0.382 31.597 31.700 -0.808 0.000 0.778 226 V N -0.931 119.040 119.914 0.094 0.000 2.380 226 V HA -0.285 3.851 4.120 0.026 0.000 0.251 226 V C 2.082 178.380 176.094 0.339 0.000 1.063 226 V CA 1.772 64.163 62.300 0.153 0.000 1.055 226 V CB -1.501 30.395 31.823 0.122 0.000 0.657 226 V HN 0.048 nan 8.190 nan 0.000 0.455 227 F N 0.754 120.813 119.950 0.181 0.000 2.106 227 F HA -0.319 4.228 4.527 0.033 0.000 0.299 227 F C 1.912 177.773 175.800 0.103 0.000 1.082 227 F CA 2.184 60.263 58.000 0.131 0.000 1.244 227 F CB -0.407 38.511 39.000 -0.135 0.000 0.997 227 F HN 0.191 nan 8.300 nan 0.000 0.486 228 F N -1.114 119.135 119.950 0.498 0.000 2.270 228 F HA -0.083 4.458 4.527 0.024 0.000 0.295 228 F C 1.961 177.954 175.800 0.321 0.000 1.087 228 F CA 0.351 58.562 58.000 0.351 0.000 1.365 228 F CB -0.850 38.207 39.000 0.094 0.000 1.056 228 F HN -0.105 nan 8.300 nan 0.000 0.506 229 L N -0.316 121.182 121.223 0.459 0.000 2.046 229 L HA -0.234 4.122 4.340 0.026 0.000 0.208 229 L C 2.525 179.682 176.870 0.478 0.000 1.077 229 L CA 1.785 56.860 54.840 0.392 0.000 0.747 229 L CB -1.636 40.598 42.059 0.292 0.000 0.896 229 L HN 0.299 nan 8.230 nan 0.000 0.432 230 H N -1.181 118.138 119.070 0.416 0.000 2.299 230 H HA -0.162 4.413 4.556 0.032 0.000 0.302 230 H C 2.105 177.534 175.328 0.169 0.000 1.078 230 H CA 1.749 58.016 56.048 0.365 0.000 1.323 230 H CB 0.095 29.959 29.762 0.171 0.000 1.381 230 H HN 0.396 nan 8.280 nan 0.000 0.498 231 H N -0.032 118.951 119.070 -0.146 0.000 2.491 231 H HA -0.027 4.545 4.556 0.027 0.000 0.290 231 H C 2.204 177.544 175.328 0.020 0.000 1.050 231 H CA 0.856 56.772 56.048 -0.220 0.000 1.309 231 H CB 0.100 29.732 29.762 -0.217 0.000 1.392 231 H HN 0.514 nan 8.280 nan 0.000 0.554 232 A N 1.126 124.092 122.820 0.242 0.000 1.930 232 A HA -0.190 4.146 4.320 0.026 0.000 0.217 232 A C 2.322 179.969 177.584 0.105 0.000 1.175 232 A CA 1.598 53.809 52.037 0.290 0.000 0.627 232 A CB -0.376 18.861 19.000 0.395 0.000 0.815 232 A HN 0.346 nan 8.150 nan 0.000 0.443 233 N N 0.016 118.730 118.700 0.024 0.000 2.142 233 N HA -0.117 4.638 4.740 0.026 0.000 0.186 233 N C 1.498 176.826 175.510 -0.304 0.000 1.023 233 N CA 1.668 54.564 53.050 -0.256 0.000 0.852 233 N CB -0.317 37.945 38.487 -0.375 0.000 0.998 233 N HN 0.146 nan 8.380 nan 0.000 0.424 234 V N 0.629 120.441 119.914 -0.170 0.000 2.233 234 V HA -0.237 3.898 4.120 0.026 0.000 0.247 234 V C 1.998 178.103 176.094 0.018 0.000 1.050 234 V CA 2.266 64.516 62.300 -0.083 0.000 1.010 234 V CB -0.856 30.842 31.823 -0.208 0.000 0.637 234 V HN 0.404 nan 8.190 nan 0.000 0.444 235 D N -0.219 120.235 120.400 0.089 0.000 2.149 235 D HA -0.266 4.390 4.640 0.026 0.000 0.194 235 D C 2.329 178.646 176.300 0.028 0.000 1.001 235 D CA 1.854 56.006 54.000 0.253 0.000 0.849 235 D CB -0.213 40.805 40.800 0.363 0.000 0.939 235 D HN 0.306 nan 8.370 nan 0.000 0.449 236 R N -0.175 120.066 120.500 -0.432 0.000 2.081 236 R HA -0.106 4.250 4.340 0.026 0.000 0.235 236 R C 2.436 178.462 176.300 -0.456 0.000 1.131 236 R CA 1.299 56.765 56.100 -1.057 0.000 0.960 236 R CB -0.344 28.993 30.300 -1.605 0.000 0.856 236 R HN 0.289 nan 8.270 nan 0.000 0.436 237 I N -0.301 120.141 120.570 -0.214 0.000 2.286 237 I HA -0.266 3.920 4.170 0.026 0.000 0.248 237 I C 2.160 178.489 176.117 0.353 0.000 1.115 237 I CA 1.034 62.354 61.300 0.033 0.000 1.392 237 I CB -0.363 37.681 38.000 0.074 0.000 1.065 237 I HN 0.392 nan 8.210 nan 0.000 0.418 238 W N 1.936 123.357 121.300 0.202 0.000 2.379 238 W HA -0.150 4.513 4.660 0.005 0.000 0.307 238 W C 2.534 179.228 176.519 0.293 0.000 1.200 238 W CA 1.381 58.960 57.345 0.390 0.000 1.297 238 W CB -0.778 28.887 29.460 0.342 0.000 1.140 238 W HN 0.105 nan 8.180 nan 0.000 0.507 239 A N 0.262 123.060 122.820 -0.037 0.000 1.948 239 A HA -0.213 4.123 4.320 0.026 0.000 0.220 239 A C 2.175 179.769 177.584 0.016 0.000 1.177 239 A CA 2.642 54.571 52.037 -0.181 0.000 0.636 239 A CB -1.204 17.529 19.000 -0.446 0.000 0.815 239 A HN 0.186 nan 8.150 nan 0.000 0.449 240 V N -2.330 117.608 119.914 0.040 0.000 2.343 240 V HA -0.252 3.883 4.120 0.026 0.000 0.247 240 V C 2.144 178.310 176.094 0.120 0.000 1.051 240 V CA 1.883 64.215 62.300 0.053 0.000 1.036 240 V CB -0.823 31.012 31.823 0.019 0.000 0.654 240 V HN 0.881 nan 8.190 nan 0.000 0.451 241 W N 0.570 121.868 121.300 -0.005 0.000 2.374 241 W HA -0.189 4.443 4.660 -0.046 0.000 0.288 241 W C 2.395 178.929 176.519 0.025 0.000 1.218 241 W CA 1.561 58.855 57.345 -0.085 0.000 1.245 241 W CB -0.009 29.084 29.460 -0.612 0.000 1.126 241 W HN 0.249 nan 8.180 nan 0.000 0.545 242 Q N -0.111 119.892 119.800 0.338 0.000 2.311 242 Q HA -0.120 4.235 4.340 0.026 0.000 0.203 242 Q C 2.086 178.077 176.000 -0.015 0.000 0.954 242 Q CA 1.410 57.335 55.803 0.203 0.000 0.885 242 Q CB -0.170 28.678 28.738 0.184 0.000 0.963 242 Q HN 0.436 nan 8.270 nan 0.000 0.471 243 I N 0.359 120.917 120.570 -0.020 0.000 2.286 243 I HA -0.223 3.962 4.170 0.026 0.000 0.245 243 I C 1.847 177.872 176.117 -0.153 0.000 1.104 243 I CA 0.495 61.758 61.300 -0.062 0.000 1.397 243 I CB -0.251 37.736 38.000 -0.023 0.000 1.072 243 I HN 0.179 nan 8.210 nan 0.000 0.417 244 I N 0.746 121.180 120.570 -0.226 0.000 2.045 244 I HA -0.265 3.921 4.170 0.026 0.000 0.233 244 I C 1.462 177.232 176.117 -0.580 0.000 1.048 244 I CA 1.682 62.724 61.300 -0.431 0.000 1.313 244 I CB -1.757 35.932 38.000 -0.518 0.000 1.043 244 I HN 0.270 nan 8.210 nan 0.000 0.393 245 H N 2.996 121.656 119.070 -0.684 0.000 2.923 245 H HA 0.197 4.752 4.556 -0.001 0.000 0.251 245 H C 1.136 176.205 175.328 -0.432 0.000 1.741 245 H CA -0.164 55.488 56.048 -0.660 0.000 1.387 245 H CB 0.452 29.532 29.762 -1.137 0.000 1.740 245 H HN 0.186 nan 8.280 nan 0.000 0.544 246 R N 1.586 121.970 120.500 -0.193 0.000 2.236 246 R HA -0.071 4.285 4.340 0.026 0.000 0.208 246 R C 1.082 177.350 176.300 -0.054 0.000 1.036 246 R CA 0.584 56.621 56.100 -0.105 0.000 1.001 246 R CB 0.107 30.348 30.300 -0.098 0.000 0.896 246 R HN 0.685 nan 8.270 nan 0.000 0.464 247 N N -0.432 118.238 118.700 -0.051 0.000 2.398 247 N HA -0.044 4.712 4.740 0.026 0.000 0.188 247 N C 0.094 175.619 175.510 0.025 0.000 1.122 247 N CA 0.171 53.213 53.050 -0.012 0.000 0.866 247 N CB 0.346 38.825 38.487 -0.012 0.000 0.970 247 N HN -0.128 nan 8.380 nan 0.000 0.462 248 Q N -0.060 119.760 119.800 0.033 0.000 2.345 248 Q HA 0.385 4.741 4.340 0.026 0.000 0.268 248 Q C -1.084 175.034 176.000 0.196 0.000 1.054 248 Q CA -0.582 55.298 55.803 0.127 0.000 0.835 248 Q CB 1.930 30.776 28.738 0.181 0.000 1.339 248 Q HN 0.206 nan 8.270 nan 0.000 0.447 249 N N 0.005 118.829 118.700 0.206 0.000 2.577 249 N HA 0.268 5.023 4.740 0.026 0.000 0.285 249 N C -1.317 174.291 175.510 0.164 0.000 1.309 249 N CA -0.561 52.588 53.050 0.165 0.000 0.798 249 N CB 1.182 39.666 38.487 -0.005 0.000 1.463 249 N HN 0.474 nan 8.380 nan 0.000 0.518 250 Y N 1.080 121.334 120.300 -0.077 0.000 2.683 250 Y HA 0.002 4.564 4.550 0.020 0.000 0.340 250 Y C -0.101 175.726 175.900 -0.122 0.000 1.245 250 Y CA 0.986 58.943 58.100 -0.239 0.000 1.485 250 Y CB 0.402 38.843 38.460 -0.032 0.000 1.328 250 Y HN 0.300 nan 8.280 nan 0.000 0.603 251 Q N 7.008 126.436 119.800 -0.621 0.000 2.345 251 Q HA 0.379 4.735 4.340 0.026 0.000 0.275 251 Q C -2.705 172.856 176.000 -0.732 0.000 1.063 251 Q CA -2.253 53.311 55.803 -0.398 0.000 0.819 251 Q CB 2.808 31.565 28.738 0.031 0.000 1.356 251 Q HN 0.422 nan 8.270 nan 0.000 0.418 252 P HA 0.230 nan 4.420 nan 0.000 0.281 252 P C -0.132 177.053 177.300 -0.193 0.000 1.264 252 P CA -0.415 62.197 63.100 -0.813 0.000 0.824 252 P CB 1.046 31.858 31.700 -1.479 0.000 1.092 253 M N -0.115 119.412 119.600 -0.121 0.000 2.501 253 M HA 0.102 4.598 4.480 0.026 0.000 0.261 253 M C 0.870 177.195 176.300 0.040 0.000 1.129 253 M CA 1.285 56.593 55.300 0.014 0.000 1.126 253 M CB -0.748 31.828 32.600 -0.041 0.000 1.359 253 M HN 0.484 nan 8.290 nan 0.000 0.471 254 K N -2.256 118.126 120.400 -0.030 0.000 2.672 254 K HA 0.317 4.653 4.320 0.026 0.000 0.295 254 K C -0.563 176.038 176.600 0.002 0.000 1.042 254 K CA -0.630 55.666 56.287 0.015 0.000 0.869 254 K CB 0.701 33.236 32.500 0.058 0.000 1.541 254 K HN -0.144 nan 8.250 nan 0.000 0.396 255 N N -1.081 117.659 118.700 0.066 0.000 2.681 255 N HA -0.175 4.581 4.740 0.026 0.000 0.250 255 N C -0.225 175.373 175.510 0.147 0.000 1.133 255 N CA 1.498 54.623 53.050 0.126 0.000 0.732 255 N CB -0.904 37.687 38.487 0.173 0.000 1.107 255 N HN 0.790 nan 8.380 nan 0.000 0.559 256 G N -0.714 108.062 108.800 -0.040 0.000 2.502 256 G HA2 0.588 4.563 3.960 0.026 0.000 0.305 256 G HA3 0.588 4.563 3.960 0.026 0.000 0.305 256 G C -2.461 172.486 174.900 0.078 0.000 1.190 256 G CA -1.034 44.003 45.100 -0.104 0.000 0.933 256 G HN -0.055 nan 8.290 nan 0.000 0.503 257 P HA 0.111 nan 4.420 nan 0.000 0.268 257 P C -0.274 177.132 177.300 0.178 0.000 1.205 257 P CA -0.357 62.833 63.100 0.151 0.000 0.771 257 P CB 0.418 32.200 31.700 0.136 0.000 0.858 258 F N 2.431 122.421 119.950 0.066 0.000 2.608 258 F HA 0.272 4.816 4.527 0.029 0.000 0.380 258 F C 1.585 177.465 175.800 0.134 0.000 1.083 258 F CA 2.153 60.206 58.000 0.088 0.000 1.266 258 F CB -0.247 38.804 39.000 0.086 0.000 1.076 258 F HN 0.670 nan 8.300 nan 0.000 0.574 259 G N 3.790 112.261 108.800 -0.549 0.000 2.213 259 G HA2 -0.241 3.734 3.960 0.026 0.000 0.226 259 G HA3 -0.241 3.734 3.960 0.026 0.000 0.226 259 G C 0.812 175.668 174.900 -0.074 0.000 0.992 259 G CA 0.310 45.229 45.100 -0.302 0.000 0.632 259 G HN 0.552 nan 8.290 nan 0.000 0.511 260 Q N 0.192 119.982 119.800 -0.018 0.000 2.402 260 Q HA 0.173 4.529 4.340 0.026 0.000 0.231 260 Q C 0.990 177.064 176.000 0.124 0.000 0.888 260 Q CA 0.294 56.145 55.803 0.080 0.000 0.938 260 Q CB 0.015 28.786 28.738 0.055 0.000 1.086 260 Q HN 0.699 nan 8.270 nan 0.000 0.543 261 N N 0.812 119.539 118.700 0.044 0.000 2.381 261 N HA -0.033 4.723 4.740 0.026 0.000 0.241 261 N C 0.459 176.078 175.510 0.181 0.000 1.279 261 N CA -0.222 52.892 53.050 0.106 0.000 0.896 261 N CB 0.428 38.952 38.487 0.060 0.000 1.118 261 N HN -0.085 nan 8.380 nan 0.000 0.438 262 F N 0.988 120.988 119.950 0.083 0.000 2.147 262 F HA -0.147 4.393 4.527 0.021 0.000 0.301 262 F C 1.366 177.082 175.800 -0.139 0.000 1.084 262 F CA 1.630 59.576 58.000 -0.090 0.000 1.268 262 F CB 0.184 39.206 39.000 0.036 0.000 1.009 262 F HN 0.416 nan 8.300 nan 0.000 0.486 263 R N -0.139 120.343 120.500 -0.029 0.000 2.652 263 R HA 0.133 4.489 4.340 0.026 0.000 0.372 263 R C -0.863 175.393 176.300 -0.072 0.000 1.104 263 R CA -0.290 55.744 56.100 -0.110 0.000 1.072 263 R CB 0.076 30.379 30.300 0.006 0.000 1.367 263 R HN 0.048 nan 8.270 nan 0.000 0.577 264 D N 1.450 121.779 120.400 -0.119 0.000 2.225 264 D HA 0.192 4.847 4.640 0.026 0.000 0.249 264 D C -2.437 173.733 176.300 -0.217 0.000 1.052 264 D CA -2.109 51.758 54.000 -0.221 0.000 0.909 264 D CB 1.345 41.902 40.800 -0.406 0.000 1.186 264 D HN -0.120 nan 8.370 nan 0.000 0.431 265 P HA 0.146 nan 4.420 nan 0.000 0.271 265 P C -0.397 176.820 177.300 -0.138 0.000 1.216 265 P CA -0.061 62.965 63.100 -0.124 0.000 0.771 265 P CB 0.337 32.014 31.700 -0.038 0.000 0.864 266 M N 3.494 123.067 119.600 -0.046 0.000 2.261 266 M HA 0.199 4.694 4.480 0.026 0.000 0.349 266 M C 0.028 176.297 176.300 -0.052 0.000 1.305 266 M CA -0.696 54.628 55.300 0.040 0.000 1.240 266 M CB -0.228 32.476 32.600 0.173 0.000 1.394 266 M HN 0.329 nan 8.290 nan 0.000 0.438 267 Y N 6.881 127.010 120.300 -0.284 0.000 2.904 267 Y HA -0.037 4.528 4.550 0.025 0.000 0.336 267 Y C -1.449 174.138 175.900 -0.521 0.000 1.263 267 Y CA -0.301 57.458 58.100 -0.569 0.000 1.547 267 Y CB 0.667 38.385 38.460 -1.237 0.000 1.272 267 Y HN 0.494 nan 8.280 nan 0.000 0.596 268 P HA -0.012 nan 4.420 nan 0.000 0.253 268 P C -0.553 176.017 177.300 -1.217 0.000 1.260 268 P CA 0.577 62.555 63.100 -1.869 0.000 0.800 268 P CB 0.129 30.850 31.700 -1.631 0.000 1.162 269 W N 0.031 120.963 121.300 -0.613 0.000 2.941 269 W HA 0.335 5.010 4.660 0.025 0.000 0.352 269 W C 1.059 177.401 176.519 -0.295 0.000 1.368 269 W CA -0.677 56.383 57.345 -0.474 0.000 1.232 269 W CB -0.404 28.729 29.460 -0.545 0.000 1.586 269 W HN -0.172 nan 8.180 nan 0.000 0.649 270 N N -0.872 117.851 118.700 0.038 0.000 2.254 270 N HA -0.007 4.748 4.740 0.026 0.000 0.190 270 N C 0.003 175.485 175.510 -0.046 0.000 1.107 270 N CA 0.144 53.189 53.050 -0.009 0.000 0.869 270 N CB 0.366 38.846 38.487 -0.011 0.000 0.983 270 N HN 0.100 nan 8.380 nan 0.000 0.487 271 T N 1.108 115.624 114.554 -0.062 0.000 2.934 271 T HA 0.071 4.437 4.350 0.026 0.000 0.306 271 T C 0.712 175.342 174.700 -0.118 0.000 1.042 271 T CA 0.213 62.227 62.100 -0.143 0.000 1.145 271 T CB 0.853 69.550 68.868 -0.285 0.000 0.982 271 T HN 0.184 nan 8.240 nan 0.000 0.544 272 T N 0.591 115.043 114.554 -0.170 0.000 2.942 272 T HA 0.480 4.846 4.350 0.026 0.000 0.289 272 T C -2.162 172.369 174.700 -0.281 0.000 1.044 272 T CA -2.314 59.659 62.100 -0.212 0.000 1.023 272 T CB 1.739 70.453 68.868 -0.257 0.000 1.123 272 T HN 0.103 nan 8.240 nan 0.000 0.512 273 P HA -0.142 nan 4.420 nan 0.000 0.214 273 P C 1.438 178.417 177.300 -0.535 0.000 1.163 273 P CA 1.369 64.188 63.100 -0.469 0.000 0.889 273 P CB 0.060 31.209 31.700 -0.919 0.000 0.790 274 E N -0.272 119.371 120.200 -0.929 0.000 2.130 274 E HA -0.261 4.104 4.350 0.026 0.000 0.196 274 E C 1.260 177.614 176.600 -0.411 0.000 0.998 274 E CA 1.556 57.369 56.400 -0.979 0.000 0.806 274 E CB -0.486 28.433 29.700 -1.302 0.000 0.738 274 E HN 0.177 nan 8.360 nan 0.000 0.459 275 D N -0.076 120.130 120.400 -0.325 0.000 2.263 275 D HA -0.134 4.521 4.640 0.026 0.000 0.208 275 D C 1.667 177.878 176.300 -0.149 0.000 0.971 275 D CA 1.452 55.329 54.000 -0.204 0.000 0.867 275 D CB 0.229 40.915 40.800 -0.191 0.000 0.929 275 D HN 0.343 nan 8.370 nan 0.000 0.492 276 V N -3.000 116.836 119.914 -0.131 0.000 3.276 276 V HA 0.212 4.348 4.120 0.026 0.000 0.319 276 V C 1.574 177.658 176.094 -0.016 0.000 1.427 276 V CA -0.214 62.058 62.300 -0.047 0.000 1.102 276 V CB 0.489 32.316 31.823 0.007 0.000 1.020 276 V HN -0.145 nan 8.190 nan 0.000 0.456 277 M N 2.014 121.598 119.600 -0.028 0.000 2.296 277 M HA 0.117 4.612 4.480 0.026 0.000 0.265 277 M C 0.864 177.141 176.300 -0.039 0.000 1.064 277 M CA 1.159 56.485 55.300 0.044 0.000 1.109 277 M CB -1.156 31.534 32.600 0.151 0.000 1.396 277 M HN 0.727 nan 8.290 nan 0.000 0.430 278 N N -0.350 118.302 118.700 -0.080 0.000 2.626 278 N HA 0.109 4.865 4.740 0.026 0.000 0.249 278 N C 0.731 176.103 175.510 -0.230 0.000 1.021 278 N CA -0.161 52.801 53.050 -0.148 0.000 0.886 278 N CB 0.546 38.953 38.487 -0.133 0.000 1.149 278 N HN 0.226 nan 8.380 nan 0.000 0.517 279 H N 2.281 121.177 119.070 -0.290 0.000 2.353 279 H HA -0.054 4.519 4.556 0.029 0.000 0.300 279 H C 1.449 176.426 175.328 -0.585 0.000 1.090 279 H CA 1.304 57.092 56.048 -0.433 0.000 1.327 279 H CB 0.090 29.568 29.762 -0.475 0.000 1.383 279 H HN 0.424 nan 8.280 nan 0.000 0.508 280 R N 0.422 120.254 120.500 -1.115 0.000 2.117 280 R HA -0.139 4.217 4.340 0.026 0.000 0.243 280 R C 2.257 178.328 176.300 -0.381 0.000 1.143 280 R CA 1.646 57.327 56.100 -0.698 0.000 0.968 280 R CB -0.227 29.729 30.300 -0.573 0.000 0.863 280 R HN 0.257 nan 8.270 nan 0.000 0.444 281 K N 1.120 121.335 120.400 -0.309 0.000 2.103 281 K HA -0.072 4.263 4.320 0.026 0.000 0.207 281 K C 1.648 178.167 176.600 -0.136 0.000 1.048 281 K CA 1.145 57.323 56.287 -0.182 0.000 0.930 281 K CB -0.080 32.333 32.500 -0.146 0.000 0.716 281 K HN 0.141 nan 8.250 nan 0.000 0.444 282 L N -1.054 120.083 121.223 -0.142 0.000 2.551 282 L HA 0.118 4.474 4.340 0.026 0.000 0.228 282 L C 0.938 177.831 176.870 0.038 0.000 1.153 282 L CA 0.479 55.305 54.840 -0.024 0.000 0.851 282 L CB -0.252 41.858 42.059 0.085 0.000 0.959 282 L HN 0.462 nan 8.230 nan 0.000 0.451 283 G N -0.148 108.613 108.800 -0.064 0.000 2.207 283 G HA2 -0.267 3.708 3.960 0.026 0.000 0.216 283 G HA3 -0.267 3.708 3.960 0.026 0.000 0.216 283 G C -0.279 174.674 174.900 0.088 0.000 1.053 283 G CA -0.019 45.077 45.100 -0.007 0.000 0.764 283 G HN 0.455 nan 8.290 nan 0.000 0.495 284 Y N -2.565 117.708 120.300 -0.046 0.000 2.624 284 Y HA 0.777 5.339 4.550 0.020 0.000 0.334 284 Y C -0.431 175.454 175.900 -0.024 0.000 1.155 284 Y CA -1.266 56.804 58.100 -0.051 0.000 1.046 284 Y CB 1.076 39.490 38.460 -0.077 0.000 1.316 284 Y HN 1.158 nan 8.280 nan 0.000 0.457 285 V N -1.022 118.940 119.914 0.080 0.000 3.130 285 V HA 0.699 4.834 4.120 0.026 0.000 0.310 285 V C -1.418 174.659 176.094 -0.029 0.000 1.158 285 V CA -1.259 61.073 62.300 0.054 0.000 1.029 285 V CB 1.760 33.625 31.823 0.069 0.000 1.057 285 V HN 0.930 nan 8.190 nan 0.000 0.436 286 Y N -0.440 119.957 120.300 0.162 0.000 2.518 286 Y HA 0.461 5.047 4.550 0.060 0.000 0.332 286 Y C 0.545 176.511 175.900 0.110 0.000 1.276 286 Y CA -0.334 57.838 58.100 0.120 0.000 1.418 286 Y CB 0.325 38.760 38.460 -0.042 0.000 1.527 286 Y HN 0.717 nan 8.280 nan 0.000 0.549 287 D N 1.472 122.063 120.400 0.318 0.000 2.479 287 D HA 0.169 4.824 4.640 0.026 0.000 0.253 287 D C -0.215 176.170 176.300 0.143 0.000 1.278 287 D CA 0.222 54.342 54.000 0.200 0.000 1.145 287 D CB -0.844 40.070 40.800 0.189 0.000 1.118 287 D HN 0.222 nan 8.370 nan 0.000 0.513 288 I N 0.000 120.645 120.570 0.126 0.000 2.984 288 I HA 0.000 4.186 4.170 0.026 0.000 0.288 288 I CA 0.000 61.351 61.300 0.086 0.000 1.566 288 I CB 0.000 38.036 38.000 0.061 0.000 1.214 288 I HN 0.000 nan 8.210 nan 0.000 0.494